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 2vqe_1_S DATA FIRST_RESID 2 DATA SEQUENCE PRSLKKGVFV DDHLLEKVLE LNAKGEKRLI KTWSRRSTIV PEMVGHTIAV DATA SEQUENCE YNGKQHVPVY ITENMVGHKL GEFAPTRTYR G 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 0.000 177.307 177.300 0.011 0.000 1.155 2 P CA 0.000 63.106 63.100 0.010 0.000 0.800 2 P CB 0.000 31.704 31.700 0.007 0.000 0.726 3 R N 1.016 121.526 120.500 0.016 0.000 2.574 3 R HA 0.827 5.167 4.340 0.000 0.000 0.266 3 R C 0.324 176.632 176.300 0.015 0.000 1.157 3 R CA -0.228 55.883 56.100 0.018 0.000 1.187 3 R CB 0.925 31.242 30.300 0.028 0.000 1.179 3 R HN 0.509 nan 8.270 nan 0.000 0.600 4 S N -1.096 114.614 115.700 0.017 0.000 2.595 4 S HA 0.413 4.883 4.470 0.000 0.000 0.270 4 S C -0.506 174.106 174.600 0.020 0.000 1.145 4 S CA -0.921 57.288 58.200 0.015 0.000 0.825 4 S CB 1.166 64.372 63.200 0.010 0.000 1.107 4 S HN 0.563 nan 8.310 nan 0.000 0.461 5 L N 0.037 121.273 121.223 0.021 0.000 1.978 5 L HA 0.522 4.862 4.340 0.000 0.000 0.210 5 L C 0.544 177.430 176.870 0.026 0.000 1.184 5 L CA 0.086 54.943 54.840 0.028 0.000 1.208 5 L CB 0.053 42.139 42.059 0.045 0.000 2.497 5 L HN 1.001 nan 8.230 nan 0.000 0.519 6 K N 0.721 121.135 120.400 0.023 0.000 8.069 6 K HA -0.106 4.214 4.320 0.000 0.000 0.193 6 K C -1.368 175.243 176.600 0.020 0.000 1.601 6 K CA 0.603 56.902 56.287 0.019 0.000 0.928 6 K CB -0.503 32.009 32.500 0.020 0.000 0.373 6 K HN 0.096 nan 8.250 nan 0.000 0.420 7 K N 0.435 120.848 120.400 0.022 0.000 2.920 7 K HA 0.548 4.868 4.320 0.000 0.000 0.175 7 K C -0.291 176.324 176.600 0.025 0.000 1.099 7 K CA 0.036 56.334 56.287 0.019 0.000 0.939 7 K CB 1.277 33.785 32.500 0.014 0.000 1.148 7 K HN 0.739 nan 8.250 nan 0.000 0.613 8 G N 0.391 109.210 108.800 0.033 0.000 4.275 8 G HA2 0.020 3.980 3.960 0.000 0.000 0.226 8 G HA3 0.020 3.980 3.960 0.000 0.000 0.226 8 G C -0.566 174.371 174.900 0.061 0.000 1.391 8 G CA -0.670 44.454 45.100 0.040 0.000 1.225 8 G HN 0.235 nan 8.290 nan 0.000 0.627 9 V N 0.719 120.665 119.914 0.053 0.000 3.035 9 V HA -0.080 4.040 4.120 0.000 0.000 0.279 9 V C 0.743 176.895 176.094 0.096 0.000 1.460 9 V CA 0.978 63.321 62.300 0.071 0.000 1.463 9 V CB -0.129 31.713 31.823 0.032 0.000 0.834 9 V HN 0.479 nan 8.190 nan 0.000 0.478 10 F N 6.022 125.972 119.950 -0.001 0.000 2.397 10 F HA 0.709 5.236 4.527 0.000 0.000 0.331 10 F C -0.083 175.714 175.800 -0.005 0.000 1.090 10 F CA -0.345 57.652 58.000 -0.004 0.000 1.065 10 F CB 1.465 40.466 39.000 0.001 0.000 1.184 10 F HN 0.257 nan 8.300 nan 0.000 0.499 11 V N 4.261 123.545 119.914 -1.050 0.000 2.882 11 V HA 0.138 4.258 4.120 0.000 0.000 0.295 11 V C -1.331 174.185 176.094 -0.962 0.000 1.273 11 V CA -1.130 60.767 62.300 -0.672 0.000 0.949 11 V CB 1.824 33.461 31.823 -0.311 0.000 1.071 11 V HN 0.625 nan 8.190 nan 0.000 0.432 12 D N 2.975 123.028 120.400 -0.578 0.000 2.425 12 D HA 0.172 4.812 4.640 0.000 0.000 0.247 12 D C 0.669 176.684 176.300 -0.474 0.000 1.147 12 D CA -0.000 53.690 54.000 -0.515 0.000 0.879 12 D CB 1.507 42.117 40.800 -0.317 0.000 1.179 12 D HN 0.767 nan 8.370 nan 0.000 0.456 13 D N 1.401 121.514 120.400 -0.478 0.000 2.363 13 D HA -0.133 4.507 4.640 0.000 0.000 0.226 13 D C 1.132 177.340 176.300 -0.154 0.000 1.020 13 D CA 0.534 54.371 54.000 -0.271 0.000 0.892 13 D CB -0.179 40.513 40.800 -0.180 0.000 0.900 13 D HN 0.428 nan 8.370 nan 0.000 0.531 14 H N 0.560 119.624 119.070 -0.010 0.000 2.387 14 H HA -0.022 4.534 4.556 0.000 0.000 0.299 14 H C 1.778 177.101 175.328 -0.008 0.000 1.090 14 H CA 1.376 57.430 56.048 0.011 0.000 1.332 14 H CB -0.030 29.762 29.762 0.051 0.000 1.386 14 H HN 0.316 nan 8.280 nan 0.000 0.516 15 L N -1.434 119.828 121.223 0.064 0.000 2.609 15 L HA 0.178 4.518 4.340 0.000 0.000 0.230 15 L C 2.141 178.978 176.870 -0.054 0.000 1.064 15 L CA 0.243 55.083 54.840 -0.001 0.000 0.873 15 L CB -1.272 40.784 42.059 -0.005 0.000 1.139 15 L HN -0.046 nan 8.230 nan 0.000 0.490 16 L N 1.969 123.141 121.223 -0.084 0.000 2.085 16 L HA -0.280 4.060 4.340 0.000 0.000 0.218 16 L C 2.425 179.253 176.870 -0.070 0.000 1.080 16 L CA 2.693 57.474 54.840 -0.099 0.000 0.776 16 L CB -0.631 41.341 42.059 -0.145 0.000 0.891 16 L HN 0.716 nan 8.230 nan 0.000 0.437 17 E N -1.573 118.594 120.200 -0.055 0.000 2.290 17 E HA -0.131 4.219 4.350 0.000 0.000 0.197 17 E C 1.985 178.565 176.600 -0.033 0.000 0.948 17 E CA 0.488 56.865 56.400 -0.038 0.000 0.895 17 E CB -0.360 29.323 29.700 -0.028 0.000 0.865 17 E HN 0.382 nan 8.360 nan 0.000 0.486 18 K N 2.425 122.805 120.400 -0.032 0.000 2.032 18 K HA -0.134 4.186 4.320 0.000 0.000 0.209 18 K C 2.054 178.606 176.600 -0.079 0.000 1.048 18 K CA 1.692 57.957 56.287 -0.037 0.000 0.927 18 K CB -0.881 31.605 32.500 -0.022 0.000 0.712 18 K HN 0.125 nan 8.250 nan 0.000 0.441 19 V N 1.177 121.022 119.914 -0.115 0.000 2.295 19 V HA -0.169 3.951 4.120 0.000 0.000 0.246 19 V C 2.117 178.152 176.094 -0.098 0.000 1.049 19 V CA 2.008 64.180 62.300 -0.213 0.000 1.024 19 V CB -0.502 31.194 31.823 -0.211 0.000 0.648 19 V HN 0.516 nan 8.190 nan 0.000 0.447 20 L N -0.431 120.770 121.223 -0.037 0.000 2.265 20 L HA -0.057 4.283 4.340 0.000 0.000 0.215 20 L C 2.136 179.013 176.870 0.013 0.000 1.117 20 L CA 1.950 56.794 54.840 0.007 0.000 0.782 20 L CB -1.500 40.555 42.059 -0.007 0.000 0.914 20 L HN 0.377 nan 8.230 nan 0.000 0.441 21 E N 0.595 120.792 120.200 -0.005 0.000 2.152 21 E HA -0.037 4.313 4.350 0.000 0.000 0.192 21 E C 2.168 178.779 176.600 0.017 0.000 0.983 21 E CA 0.862 57.264 56.400 0.002 0.000 0.818 21 E CB -0.241 29.454 29.700 -0.007 0.000 0.758 21 E HN 0.559 nan 8.360 nan 0.000 0.467 22 L N 1.289 122.524 121.223 0.020 0.000 2.551 22 L HA -0.071 4.269 4.340 0.000 0.000 0.228 22 L C 1.544 178.485 176.870 0.119 0.000 1.153 22 L CA 0.280 55.160 54.840 0.066 0.000 0.851 22 L CB -0.257 41.840 42.059 0.062 0.000 0.959 22 L HN 0.134 nan 8.230 nan 0.000 0.451 23 N N 0.170 118.930 118.700 0.100 0.000 2.432 23 N HA 0.045 4.785 4.740 0.000 0.000 0.174 23 N C 1.961 177.493 175.510 0.037 0.000 1.037 23 N CA 0.978 54.074 53.050 0.076 0.000 0.892 23 N CB 0.145 38.679 38.487 0.078 0.000 1.049 23 N HN 0.187 nan 8.380 nan 0.000 0.442 24 A N 1.541 124.379 122.820 0.029 0.000 2.024 24 A HA -0.161 4.159 4.320 0.000 0.000 0.220 24 A C 1.438 179.030 177.584 0.015 0.000 1.164 24 A CA 1.778 53.825 52.037 0.016 0.000 0.643 24 A CB -0.112 18.895 19.000 0.012 0.000 0.806 24 A HN 0.405 nan 8.150 nan 0.000 0.451 25 K N -2.874 117.538 120.400 0.020 0.000 2.644 25 K HA 0.527 4.847 4.320 0.000 0.000 0.198 25 K C 0.419 177.030 176.600 0.019 0.000 1.113 25 K CA 0.465 56.761 56.287 0.016 0.000 1.073 25 K CB -0.021 32.487 32.500 0.013 0.000 0.811 25 K HN 0.628 nan 8.250 nan 0.000 0.508 26 G N 1.016 109.831 108.800 0.025 0.000 2.251 26 G HA2 0.075 4.035 3.960 0.000 0.000 0.058 26 G HA3 0.075 4.035 3.960 0.000 0.000 0.058 26 G C -0.727 174.195 174.900 0.037 0.000 0.922 26 G CA 0.147 45.262 45.100 0.025 0.000 1.133 26 G HN 0.174 nan 8.290 nan 0.000 0.410 27 E N -0.205 120.033 120.200 0.063 0.000 2.330 27 E HA 0.155 4.505 4.350 0.000 0.000 0.204 27 E C 0.640 177.343 176.600 0.172 0.000 1.024 27 E CA 1.303 57.767 56.400 0.107 0.000 1.545 27 E CB 0.184 29.876 29.700 -0.014 0.000 3.224 27 E HN 1.190 nan 8.360 nan 0.000 1.075 28 K N 0.549 121.004 120.400 0.093 0.000 1.079 28 K HA -0.214 4.106 4.320 0.000 0.000 0.797 28 K C -1.325 175.324 176.600 0.082 0.000 2.041 28 K CA 1.302 57.633 56.287 0.074 0.000 1.300 28 K CB -0.348 32.190 32.500 0.063 0.000 2.431 28 K HN 0.239 nan 8.250 nan 0.000 0.332 29 R N 0.212 120.748 120.500 0.060 0.000 2.564 29 R HA 0.600 4.940 4.340 0.000 0.000 0.284 29 R C -0.775 175.547 176.300 0.036 0.000 1.031 29 R CA -0.631 55.502 56.100 0.056 0.000 0.904 29 R CB 1.142 31.465 30.300 0.038 0.000 1.199 29 R HN 0.537 nan 8.270 nan 0.000 0.443 30 L N 2.210 123.458 121.223 0.041 0.000 0.597 30 L HA -0.264 4.076 4.340 0.000 0.000 0.356 30 L C -0.856 176.001 176.870 -0.021 0.000 1.000 30 L CA 0.666 55.513 54.840 0.012 0.000 1.223 30 L CB -0.204 41.853 42.059 -0.003 0.000 0.012 30 L HN 0.611 nan 8.230 nan 0.000 0.096 31 I N 0.838 121.378 120.570 -0.049 0.000 2.908 31 I HA 0.378 4.548 4.170 0.000 0.000 0.300 31 I C -0.756 175.283 176.117 -0.130 0.000 1.385 31 I CA -0.599 60.652 61.300 -0.081 0.000 1.004 31 I CB 2.105 40.054 38.000 -0.085 0.000 1.309 31 I HN 0.511 nan 8.210 nan 0.000 0.449 32 K N 2.908 123.198 120.400 -0.183 0.000 2.502 32 K HA 0.671 4.991 4.320 0.000 0.000 0.254 32 K C -0.938 175.505 176.600 -0.262 0.000 0.947 32 K CA -0.475 55.581 56.287 -0.384 0.000 0.834 32 K CB 2.453 34.570 32.500 -0.639 0.000 1.112 32 K HN 0.582 nan 8.250 nan 0.000 0.427 33 T N 0.919 115.356 114.554 -0.196 0.000 2.930 33 T HA 0.389 4.739 4.350 0.000 0.000 0.290 33 T C -0.228 174.423 174.700 -0.082 0.000 1.052 33 T CA -0.637 61.455 62.100 -0.014 0.000 1.017 33 T CB 1.283 70.195 68.868 0.073 0.000 1.137 33 T HN 0.580 nan 8.240 nan 0.000 0.511 34 W N 1.099 122.493 121.300 0.156 0.000 2.190 34 W HA 0.327 4.987 4.660 0.000 0.000 0.337 34 W C 0.672 177.285 176.519 0.157 0.000 0.911 34 W CA -0.418 57.005 57.345 0.131 0.000 1.925 34 W CB 0.569 30.035 29.460 0.010 0.000 1.134 34 W HN 0.540 nan 8.180 nan 0.000 0.536 35 S N 1.294 117.192 115.700 0.330 0.000 2.217 35 S HA 0.172 4.642 4.470 0.000 0.000 0.168 35 S C 1.261 175.995 174.600 0.225 0.000 1.526 35 S CA -0.543 57.837 58.200 0.300 0.000 1.150 35 S CB -0.106 63.300 63.200 0.344 0.000 1.158 35 S HN 0.326 nan 8.310 nan 0.000 0.473 36 R N 1.721 122.342 120.500 0.202 0.000 2.357 36 R HA 0.009 4.349 4.340 0.000 0.000 0.202 36 R C 1.636 178.034 176.300 0.164 0.000 1.047 36 R CA 0.692 56.891 56.100 0.166 0.000 1.034 36 R CB -0.490 29.894 30.300 0.140 0.000 0.875 36 R HN 0.507 nan 8.270 nan 0.000 0.473 37 R N 0.961 121.572 120.500 0.186 0.000 2.317 37 R HA 0.095 4.435 4.340 0.000 0.000 0.208 37 R C -0.055 176.404 176.300 0.265 0.000 0.914 37 R CA 0.284 56.495 56.100 0.184 0.000 1.060 37 R CB 0.304 30.694 30.300 0.149 0.000 1.015 37 R HN 0.131 nan 8.270 nan 0.000 0.498 38 S N 0.639 116.487 115.700 0.246 0.000 2.499 38 S HA 0.251 4.721 4.470 0.000 0.000 0.279 38 S C 0.019 174.708 174.600 0.149 0.000 1.219 38 S CA -0.753 57.572 58.200 0.207 0.000 1.062 38 S CB 1.664 64.920 63.200 0.093 0.000 0.978 38 S HN 0.120 nan 8.310 nan 0.000 0.489 39 T N 3.495 118.129 114.554 0.133 0.000 2.855 39 T HA 0.234 4.584 4.350 0.000 0.000 0.314 39 T C 0.375 175.110 174.700 0.058 0.000 1.077 39 T CA -0.087 62.074 62.100 0.102 0.000 1.095 39 T CB 0.011 68.925 68.868 0.076 0.000 0.987 39 T HN 0.617 nan 8.240 nan 0.000 0.546 40 I N 2.266 122.872 120.570 0.059 0.000 2.359 40 I HA 0.421 4.591 4.170 0.000 0.000 0.294 40 I C 0.125 176.239 176.117 -0.005 0.000 0.987 40 I CA -0.768 60.545 61.300 0.021 0.000 1.225 40 I CB 1.306 39.319 38.000 0.022 0.000 1.366 40 I HN 0.362 nan 8.210 nan 0.000 0.466 41 V N 3.707 123.610 119.914 -0.019 0.000 2.960 41 V HA 0.505 4.625 4.120 0.000 0.000 0.315 41 V C -2.241 173.839 176.094 -0.024 0.000 1.087 41 V CA -1.871 60.415 62.300 -0.024 0.000 0.982 41 V CB 1.206 33.011 31.823 -0.030 0.000 1.039 41 V HN 0.445 nan 8.190 nan 0.000 0.437 42 P HA -0.276 nan 4.420 nan 0.000 0.219 42 P C 1.420 178.710 177.300 -0.017 0.000 1.159 42 P CA 2.428 65.514 63.100 -0.025 0.000 0.944 42 P CB -0.059 31.628 31.700 -0.022 0.000 0.792 43 E N -0.717 119.482 120.200 -0.002 0.000 2.492 43 E HA -0.196 4.154 4.350 0.000 0.000 0.204 43 E C 1.559 178.219 176.600 0.100 0.000 1.073 43 E CA 1.218 57.636 56.400 0.029 0.000 0.887 43 E CB -1.082 28.634 29.700 0.028 0.000 0.813 43 E HN 0.422 nan 8.360 nan 0.000 0.562 44 M N 0.554 120.193 119.600 0.066 0.000 2.466 44 M HA 0.054 4.534 4.480 0.000 0.000 0.265 44 M C 0.746 177.073 176.300 0.046 0.000 1.122 44 M CA 0.047 55.422 55.300 0.126 0.000 1.157 44 M CB 0.328 32.935 32.600 0.011 0.000 1.352 44 M HN -0.187 nan 8.290 nan 0.000 0.464 45 V N 1.497 121.374 119.914 -0.062 0.000 2.975 45 V HA -0.023 4.097 4.120 0.000 0.000 0.300 45 V C 1.513 177.474 176.094 -0.221 0.000 1.186 45 V CA 1.515 63.723 62.300 -0.154 0.000 1.311 45 V CB -0.370 31.381 31.823 -0.119 0.000 0.917 45 V HN 0.839 nan 8.190 nan 0.000 0.512 46 G N 2.087 110.702 108.800 -0.309 0.000 2.708 46 G HA2 -0.253 3.707 3.960 0.000 0.000 0.229 46 G HA3 -0.253 3.707 3.960 0.000 0.000 0.229 46 G C 0.385 175.125 174.900 -0.267 0.000 1.236 46 G CA 0.380 45.312 45.100 -0.280 0.000 0.749 46 G HN 0.813 nan 8.290 nan 0.000 0.515 47 H N 1.046 120.021 119.070 -0.159 0.000 2.767 47 H HA 0.441 4.997 4.556 0.000 0.000 0.380 47 H C 0.063 175.318 175.328 -0.122 0.000 1.409 47 H CA 1.397 57.386 56.048 -0.098 0.000 1.463 47 H CB 0.283 29.994 29.762 -0.085 0.000 1.514 47 H HN 0.275 nan 8.280 nan 0.000 0.619 48 T N 2.367 117.003 114.554 0.136 0.000 3.008 48 T HA 0.383 4.733 4.350 0.000 0.000 0.328 48 T C 0.325 175.056 174.700 0.052 0.000 1.020 48 T CA -0.514 61.648 62.100 0.104 0.000 1.043 48 T CB 0.249 69.228 68.868 0.185 0.000 1.010 48 T HN 0.277 nan 8.240 nan 0.000 0.466 49 I N 2.196 122.774 120.570 0.012 0.000 2.392 49 I HA 0.645 4.815 4.170 0.000 0.000 0.295 49 I C 0.486 176.609 176.117 0.010 0.000 0.985 49 I CA -1.146 60.148 61.300 -0.009 0.000 1.221 49 I CB 1.540 39.523 38.000 -0.027 0.000 1.366 49 I HN 0.599 nan 8.210 nan 0.000 0.467 50 A N 6.931 129.751 122.820 -0.000 0.000 2.478 50 A HA 0.574 4.894 4.320 0.000 0.000 0.327 50 A C -0.211 177.418 177.584 0.075 0.000 1.431 50 A CA -0.446 51.612 52.037 0.035 0.000 1.014 50 A CB -0.062 18.949 19.000 0.019 0.000 1.143 50 A HN 0.478 nan 8.150 nan 0.000 0.532 51 V N 2.303 122.261 119.914 0.074 0.000 2.732 51 V HA 0.093 4.213 4.120 0.000 0.000 0.297 51 V C 0.018 176.134 176.094 0.036 0.000 1.060 51 V CA -0.394 61.950 62.300 0.072 0.000 1.038 51 V CB 0.715 32.589 31.823 0.084 0.000 1.003 51 V HN 0.712 nan 8.190 nan 0.000 0.481 52 Y N 5.065 125.222 120.300 -0.239 0.000 2.359 52 Y HA 0.242 4.792 4.550 0.000 0.000 0.334 52 Y C 1.350 177.146 175.900 -0.173 0.000 1.058 52 Y CA -1.164 56.671 58.100 -0.441 0.000 1.244 52 Y CB 0.830 38.853 38.460 -0.728 0.000 1.187 52 Y HN 0.767 nan 8.280 nan 0.000 0.510 53 N N 3.590 122.003 118.700 -0.479 0.000 2.378 53 N HA 0.158 4.898 4.740 0.000 0.000 0.243 53 N C 1.091 176.342 175.510 -0.433 0.000 1.137 53 N CA 0.571 53.428 53.050 -0.322 0.000 0.862 53 N CB 0.240 38.593 38.487 -0.224 0.000 1.116 53 N HN 0.986 nan 8.380 nan 0.000 0.499 54 G N 0.858 109.257 108.800 -0.668 0.000 2.267 54 G HA2 -0.381 3.579 3.960 0.000 0.000 0.257 54 G HA3 -0.381 3.579 3.960 0.000 0.000 0.257 54 G C 0.742 175.270 174.900 -0.620 0.000 0.998 54 G CA 0.786 45.648 45.100 -0.396 0.000 0.620 54 G HN 0.548 nan 8.290 nan 0.000 0.529 55 K N -0.720 119.099 120.400 -0.970 0.000 2.493 55 K HA 0.327 4.647 4.320 0.000 0.000 0.201 55 K C 0.863 177.185 176.600 -0.462 0.000 1.355 55 K CA 0.641 56.630 56.287 -0.496 0.000 0.953 55 K CB 0.548 32.912 32.500 -0.226 0.000 1.316 55 K HN 0.497 nan 8.250 nan 0.000 0.522 56 Q N -0.776 118.615 119.800 -0.681 0.000 2.693 56 Q HA 0.317 4.657 4.340 0.000 0.000 0.306 56 Q C -1.414 174.422 176.000 -0.273 0.000 0.969 56 Q CA -0.977 54.691 55.803 -0.225 0.000 0.757 56 Q CB 1.777 30.469 28.738 -0.076 0.000 1.494 56 Q HN 0.155 nan 8.270 nan 0.000 0.459 57 H N 1.077 120.194 119.070 0.079 0.000 2.581 57 H HA 0.305 4.861 4.556 0.000 0.000 0.308 57 H C -0.671 174.647 175.328 -0.016 0.000 1.040 57 H CA -0.279 55.772 56.048 0.006 0.000 1.231 57 H CB 1.006 30.729 29.762 -0.065 0.000 1.396 57 H HN 0.376 nan 8.280 nan 0.000 0.467 58 V N 2.698 122.647 119.914 0.059 0.000 2.432 58 V HA 0.327 4.447 4.120 0.000 0.000 0.275 58 V C -2.322 173.809 176.094 0.061 0.000 1.043 58 V CA -2.334 59.993 62.300 0.046 0.000 0.925 58 V CB 1.455 33.293 31.823 0.024 0.000 0.985 58 V HN 0.487 nan 8.190 nan 0.000 0.466 59 P HA 0.136 nan 4.420 nan 0.000 0.267 59 P C -0.346 176.998 177.300 0.074 0.000 1.328 59 P CA 0.166 63.302 63.100 0.060 0.000 0.990 59 P CB 0.728 32.459 31.700 0.052 0.000 1.168 60 V N 6.063 126.018 119.914 0.068 0.000 2.304 60 V HA 0.106 4.226 4.120 0.000 0.000 0.269 60 V C 0.372 176.495 176.094 0.049 0.000 1.036 60 V CA -0.868 61.466 62.300 0.057 0.000 0.840 60 V CB -0.383 31.456 31.823 0.026 0.000 1.036 60 V HN 0.394 nan 8.190 nan 0.000 0.466 61 Y N 5.469 125.743 120.300 -0.043 0.000 2.411 61 Y HA 0.428 4.978 4.550 0.000 0.000 0.333 61 Y C 0.014 175.853 175.900 -0.103 0.000 1.186 61 Y CA -0.435 57.636 58.100 -0.049 0.000 1.381 61 Y CB 0.790 39.231 38.460 -0.032 0.000 1.273 61 Y HN 0.589 nan 8.280 nan 0.000 0.546 62 I N 6.576 126.722 120.570 -0.706 0.000 2.433 62 I HA 0.416 4.586 4.170 0.000 0.000 0.292 62 I C -0.629 175.137 176.117 -0.585 0.000 1.001 62 I CA -0.252 60.730 61.300 -0.530 0.000 1.119 62 I CB 1.197 38.988 38.000 -0.349 0.000 1.289 62 I HN 0.824 nan 8.210 nan 0.000 0.438 63 T N 1.293 115.659 114.554 -0.314 0.000 2.940 63 T HA 0.366 4.716 4.350 0.000 0.000 0.288 63 T C 0.719 175.357 174.700 -0.103 0.000 1.045 63 T CA -0.536 61.462 62.100 -0.170 0.000 1.018 63 T CB 1.810 70.660 68.868 -0.030 0.000 1.151 63 T HN 0.632 nan 8.240 nan 0.000 0.529 64 E N 1.411 121.577 120.200 -0.057 0.000 2.070 64 E HA -0.205 4.145 4.350 0.000 0.000 0.197 64 E C 1.422 178.016 176.600 -0.009 0.000 1.004 64 E CA 2.206 58.586 56.400 -0.034 0.000 0.805 64 E CB -0.635 29.055 29.700 -0.018 0.000 0.744 64 E HN 0.843 nan 8.360 nan 0.000 0.451 65 N N -0.759 117.952 118.700 0.017 0.000 2.535 65 N HA -0.045 4.695 4.740 0.000 0.000 0.203 65 N C 0.827 176.406 175.510 0.115 0.000 1.301 65 N CA 0.522 53.606 53.050 0.057 0.000 0.859 65 N CB 0.030 38.559 38.487 0.070 0.000 1.055 65 N HN 0.254 nan 8.380 nan 0.000 0.457 66 M N -0.721 118.924 119.600 0.075 0.000 2.279 66 M HA 0.188 4.668 4.480 0.000 0.000 0.306 66 M C -0.347 176.019 176.300 0.111 0.000 0.965 66 M CA -0.201 55.194 55.300 0.157 0.000 1.038 66 M CB 1.074 33.612 32.600 -0.104 0.000 1.636 66 M HN -0.057 nan 8.290 nan 0.000 0.574 67 V N 1.022 120.940 119.914 0.006 0.000 2.872 67 V HA 0.270 4.390 4.120 0.000 0.000 0.307 67 V C 1.390 177.434 176.094 -0.083 0.000 1.072 67 V CA 1.335 63.618 62.300 -0.027 0.000 1.148 67 V CB 0.381 32.182 31.823 -0.037 0.000 0.954 67 V HN 0.795 nan 8.190 nan 0.000 0.490 68 G N 2.230 110.997 108.800 -0.056 0.000 2.358 68 G HA2 -0.196 3.764 3.960 0.000 0.000 0.224 68 G HA3 -0.196 3.764 3.960 0.000 0.000 0.224 68 G C 0.241 175.110 174.900 -0.051 0.000 1.073 68 G CA 0.109 45.151 45.100 -0.098 0.000 0.635 68 G HN 0.747 nan 8.290 nan 0.000 0.509 69 H N 1.319 120.476 119.070 0.145 0.000 2.615 69 H HA 0.560 5.116 4.556 0.000 0.000 0.363 69 H C 0.559 176.030 175.328 0.237 0.000 1.148 69 H CA 0.187 56.365 56.048 0.218 0.000 1.401 69 H CB 1.053 31.071 29.762 0.426 0.000 1.461 69 H HN 0.188 nan 8.280 nan 0.000 0.588 70 K N 1.137 121.746 120.400 0.347 0.000 2.154 70 K HA 0.137 4.457 4.320 0.000 0.000 0.264 70 K C 1.530 178.348 176.600 0.363 0.000 1.008 70 K CA -0.405 56.041 56.287 0.264 0.000 0.937 70 K CB 0.574 33.179 32.500 0.176 0.000 1.002 70 K HN 0.411 nan 8.250 nan 0.000 0.469 71 L N 0.939 122.330 121.223 0.281 0.000 2.083 71 L HA -0.140 4.200 4.340 0.000 0.000 0.209 71 L C 2.015 179.078 176.870 0.321 0.000 1.083 71 L CA 1.704 56.730 54.840 0.311 0.000 0.752 71 L CB -0.500 41.663 42.059 0.173 0.000 0.899 71 L HN 0.986 nan 8.230 nan 0.000 0.433 72 G N -0.323 108.589 108.800 0.188 0.000 2.475 72 G HA2 -0.267 3.693 3.960 0.000 0.000 0.220 72 G HA3 -0.267 3.693 3.960 0.000 0.000 0.220 72 G C 1.296 176.205 174.900 0.015 0.000 1.125 72 G CA 0.549 45.709 45.100 0.101 0.000 0.755 72 G HN 0.455 nan 8.290 nan 0.000 0.565 73 E N -0.553 119.600 120.200 -0.077 0.000 2.455 73 E HA -0.067 4.283 4.350 0.000 0.000 0.202 73 E C 0.955 177.107 176.600 -0.747 0.000 1.045 73 E CA 0.474 56.607 56.400 -0.445 0.000 0.872 73 E CB -0.144 29.162 29.700 -0.656 0.000 0.792 73 E HN 0.668 nan 8.360 nan 0.000 0.542 74 F N -0.941 119.001 119.950 -0.015 0.000 2.706 74 F HA 0.333 4.860 4.527 0.000 0.000 0.313 74 F C 0.606 176.401 175.800 -0.008 0.000 1.096 74 F CA -0.401 57.591 58.000 -0.013 0.000 1.219 74 F CB 0.958 39.958 39.000 -0.001 0.000 1.051 74 F HN -0.186 nan 8.300 nan 0.000 0.568 75 A N 2.463 125.341 122.820 0.097 0.000 2.802 75 A HA 0.494 4.814 4.320 0.000 0.000 0.344 75 A C -2.537 175.041 177.584 -0.011 0.000 1.215 75 A CA -1.447 50.617 52.037 0.044 0.000 0.821 75 A CB -0.402 18.624 19.000 0.043 0.000 1.099 75 A HN -0.108 nan 8.150 nan 0.000 0.479 76 P HA 0.024 nan 4.420 nan 0.000 0.266 76 P C 1.058 178.332 177.300 -0.043 0.000 1.215 76 P CA 0.470 63.548 63.100 -0.036 0.000 0.763 76 P CB 1.068 32.752 31.700 -0.027 0.000 0.806 77 T N 1.786 116.314 114.554 -0.044 0.000 2.896 77 T HA -0.009 4.341 4.350 0.000 0.000 0.263 77 T C 0.909 175.585 174.700 -0.039 0.000 1.050 77 T CA 0.502 62.570 62.100 -0.053 0.000 1.140 77 T CB -0.026 68.818 68.868 -0.041 0.000 0.877 77 T HN 0.310 nan 8.240 nan 0.000 0.457 78 R N 1.529 122.017 120.500 -0.021 0.000 2.368 78 R HA 0.501 4.841 4.340 0.000 0.000 0.302 78 R C -0.758 175.559 176.300 0.027 0.000 1.002 78 R CA -0.353 55.748 56.100 0.001 0.000 0.929 78 R CB 1.274 31.575 30.300 0.002 0.000 1.073 78 R HN 0.165 nan 8.270 nan 0.000 0.464 79 T N 3.375 117.952 114.554 0.039 0.000 2.733 79 T HA 0.202 4.552 4.350 0.000 0.000 0.294 79 T C -1.195 173.576 174.700 0.118 0.000 0.956 79 T CA -0.227 61.903 62.100 0.050 0.000 0.987 79 T CB 0.218 69.095 68.868 0.015 0.000 0.920 79 T HN 0.351 nan 8.240 nan 0.000 0.470 80 Y N 2.504 122.792 120.300 -0.020 0.000 2.425 80 Y HA 0.460 5.010 4.550 0.000 0.000 0.344 80 Y C 0.584 176.475 175.900 -0.014 0.000 0.969 80 Y CA -1.762 56.328 58.100 -0.017 0.000 1.052 80 Y CB 1.128 39.578 38.460 -0.018 0.000 1.215 80 Y HN 0.582 nan 8.280 nan 0.000 0.451 81 R N 2.618 122.504 120.500 -1.025 0.000 2.968 81 R HA -0.137 4.203 4.340 0.000 0.000 0.225 81 R C -0.314 175.753 176.300 -0.388 0.000 0.838 81 R CA 1.592 57.207 56.100 -0.808 0.000 0.569 81 R CB -1.276 28.314 30.300 -1.182 0.000 1.082 81 R HN 1.048 nan 8.270 nan 0.000 0.496 82 G N 0.000 108.663 108.800 -0.229 0.000 0.000 82 G HA2 0.000 3.960 3.960 0.000 0.000 0.000 82 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 82 G CA 0.000 nan 45.100 nan 0.000 0.000 82 G HN 0.000 nan 8.290 nan 0.000 0.000