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 1mgq_1_C DATA FIRST_RESID 8 DATA SEQUENCE RVNVQRPLDA LGNSLNSPVI IKLKGDREFR GVLKSFDLHM NLVLNDAEEL DATA SEQUENCE EDGEVTRRLG TVLIRGDNIV YISP 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 8 R HA 0.000 nan 4.340 nan 0.000 0.000 8 R C 0.000 176.300 176.300 0.000 0.000 0.000 8 R CA 0.000 56.100 56.100 0.000 0.000 0.000 8 R CB 0.000 30.298 30.300 -0.003 0.000 0.000 9 V N 3.130 123.043 119.914 -0.001 0.000 2.686 9 V HA 0.280 4.392 4.120 -0.012 0.000 0.306 9 V C -0.434 175.660 176.094 0.001 0.000 1.065 9 V CA -1.118 61.182 62.300 -0.001 0.000 0.894 9 V CB 2.402 34.220 31.823 -0.008 0.000 1.004 9 V HN 0.201 nan 8.190 nan 0.000 0.424 10 N N 2.994 121.698 118.700 0.005 0.000 2.492 10 N HA 0.021 4.754 4.740 -0.012 0.000 0.260 10 N C 1.282 176.794 175.510 0.003 0.000 1.215 10 N CA 0.358 53.411 53.050 0.005 0.000 0.923 10 N CB 2.056 40.549 38.487 0.009 0.000 1.092 10 N HN 0.664 nan 8.380 nan 0.000 0.448 11 V N 1.287 121.202 119.914 0.002 0.000 3.026 11 V HA -0.142 3.971 4.120 -0.012 0.000 0.265 11 V C 1.311 177.406 176.094 0.002 0.000 1.121 11 V CA 1.437 63.738 62.300 0.001 0.000 1.142 11 V CB -0.625 31.198 31.823 -0.000 0.000 0.730 11 V HN 0.686 nan 8.190 nan 0.000 0.503 12 Q N 0.011 119.814 119.800 0.004 0.000 2.217 12 Q HA 0.364 4.696 4.340 -0.012 0.000 0.217 12 Q C 0.305 176.309 176.000 0.007 0.000 0.844 12 Q CA -0.111 55.695 55.803 0.005 0.000 0.957 12 Q CB 0.708 29.449 28.738 0.005 0.000 1.127 12 Q HN 0.599 nan 8.270 nan 0.000 0.503 13 R N 1.292 121.798 120.500 0.009 0.000 2.564 13 R HA 0.202 4.535 4.340 -0.012 0.000 0.282 13 R C -2.144 174.160 176.300 0.008 0.000 1.573 13 R CA -1.512 54.597 56.100 0.014 0.000 1.588 13 R CB 0.928 31.241 30.300 0.022 0.000 1.154 13 R HN -0.029 nan 8.270 nan 0.000 0.606 14 P HA -0.127 nan 4.420 nan 0.000 0.218 14 P C 0.929 178.211 177.300 -0.029 0.000 1.149 14 P CA 0.774 63.867 63.100 -0.012 0.000 0.817 14 P CB 0.345 32.040 31.700 -0.009 0.000 0.785 15 L N -0.296 120.919 121.223 -0.014 0.000 2.549 15 L HA -0.088 4.245 4.340 -0.012 0.000 0.229 15 L C 1.675 178.515 176.870 -0.051 0.000 1.158 15 L CA 1.531 56.348 54.840 -0.039 0.000 0.842 15 L CB -1.367 40.737 42.059 0.076 0.000 0.952 15 L HN -0.119 nan 8.230 nan 0.000 0.452 16 D N -0.525 119.875 120.400 0.001 0.000 2.269 16 D HA -0.058 4.575 4.640 -0.012 0.000 0.208 16 D C 2.244 178.525 176.300 -0.031 0.000 0.963 16 D CA 1.065 55.081 54.000 0.026 0.000 0.864 16 D CB 0.141 40.959 40.800 0.029 0.000 0.936 16 D HN 0.297 nan 8.370 nan 0.000 0.505 17 A N 0.199 122.975 122.820 -0.074 0.000 2.019 17 A HA -0.100 4.213 4.320 -0.012 0.000 0.219 17 A C 2.235 179.725 177.584 -0.157 0.000 1.164 17 A CA 0.751 52.735 52.037 -0.088 0.000 0.644 17 A CB -0.492 18.462 19.000 -0.077 0.000 0.805 17 A HN 0.225 nan 8.150 nan 0.000 0.449 18 L N -1.065 119.961 121.223 -0.329 0.000 2.044 18 L HA -0.063 4.270 4.340 -0.012 0.000 0.205 18 L C 2.870 179.540 176.870 -0.333 0.000 1.075 18 L CA 1.074 55.560 54.840 -0.589 0.000 0.747 18 L CB -0.946 40.189 42.059 -1.541 0.000 0.903 18 L HN 0.471 nan 8.230 nan 0.000 0.435 19 G N 0.088 108.831 108.800 -0.095 0.000 2.442 19 G HA2 -0.272 3.680 3.960 -0.012 0.000 0.219 19 G HA3 -0.272 3.680 3.960 -0.012 0.000 0.219 19 G C 1.318 176.280 174.900 0.103 0.000 1.141 19 G CA 0.731 45.979 45.100 0.246 0.000 0.763 19 G HN 0.323 nan 8.290 nan 0.000 0.554 20 N N 0.629 119.346 118.700 0.029 0.000 2.381 20 N HA -0.024 4.708 4.740 -0.012 0.000 0.182 20 N C 1.717 177.236 175.510 0.015 0.000 1.025 20 N CA 0.822 53.885 53.050 0.020 0.000 0.888 20 N CB 0.016 38.504 38.487 0.001 0.000 0.965 20 N HN 0.186 nan 8.380 nan 0.000 0.438 21 S N 0.041 115.741 115.700 0.002 0.000 2.575 21 S HA 0.284 4.747 4.470 -0.012 0.000 0.237 21 S C 0.491 175.108 174.600 0.028 0.000 0.975 21 S CA -0.401 57.801 58.200 0.004 0.000 0.960 21 S CB 0.423 63.610 63.200 -0.021 0.000 0.822 21 S HN 0.183 nan 8.310 nan 0.000 0.472 22 L N 2.575 123.837 121.223 0.064 0.000 2.543 22 L HA 0.023 4.355 4.340 -0.012 0.000 0.285 22 L C 0.436 177.338 176.870 0.054 0.000 1.236 22 L CA 0.030 54.922 54.840 0.088 0.000 0.871 22 L CB -0.014 42.118 42.059 0.121 0.000 1.121 22 L HN 0.289 nan 8.230 nan 0.000 0.501 23 N N 0.245 118.974 118.700 0.049 0.000 2.747 23 N HA -0.175 4.558 4.740 -0.012 0.000 0.249 23 N C -0.480 175.047 175.510 0.028 0.000 1.107 23 N CA 1.179 54.249 53.050 0.034 0.000 0.707 23 N CB -1.039 37.465 38.487 0.030 0.000 1.054 23 N HN 0.791 nan 8.380 nan 0.000 0.555 24 S N -2.323 113.393 115.700 0.027 0.000 2.661 24 S HA 0.822 5.284 4.470 -0.012 0.000 0.285 24 S C -3.186 171.427 174.600 0.023 0.000 1.138 24 S CA -1.415 56.798 58.200 0.022 0.000 0.855 24 S CB 3.339 66.550 63.200 0.019 0.000 1.136 24 S HN -0.151 nan 8.310 nan 0.000 0.484 25 P HA 0.371 nan 4.420 nan 0.000 0.271 25 P C -0.414 176.902 177.300 0.026 0.000 1.220 25 P CA -0.299 62.817 63.100 0.026 0.000 0.768 25 P CB 0.711 32.426 31.700 0.025 0.000 0.848 26 V N 1.404 121.337 119.914 0.031 0.000 3.141 26 V HA 0.631 4.743 4.120 -0.012 0.000 0.312 26 V C -0.585 175.538 176.094 0.048 0.000 1.157 26 V CA -1.170 61.150 62.300 0.033 0.000 1.041 26 V CB 2.152 33.986 31.823 0.018 0.000 1.071 26 V HN 0.234 nan 8.190 nan 0.000 0.441 27 I N 2.624 123.228 120.570 0.057 0.000 2.378 27 I HA 0.505 4.668 4.170 -0.012 0.000 0.291 27 I C -1.045 175.100 176.117 0.047 0.000 0.992 27 I CA -0.596 60.742 61.300 0.064 0.000 1.154 27 I CB 1.878 39.929 38.000 0.086 0.000 1.315 27 I HN 0.422 nan 8.210 nan 0.000 0.448 28 I N 5.756 126.344 120.570 0.031 0.000 2.382 28 I HA 0.305 4.468 4.170 -0.012 0.000 0.285 28 I C -0.131 175.922 176.117 -0.107 0.000 1.007 28 I CA -0.940 60.353 61.300 -0.012 0.000 1.142 28 I CB 1.124 39.157 38.000 0.056 0.000 1.289 28 I HN 0.452 nan 8.210 nan 0.000 0.453 29 K N 6.088 126.267 120.400 -0.369 0.000 2.248 29 K HA 0.577 4.890 4.320 -0.012 0.000 0.281 29 K C -0.874 175.556 176.600 -0.284 0.000 1.054 29 K CA -0.196 55.797 56.287 -0.490 0.000 0.903 29 K CB 0.678 32.447 32.500 -1.217 0.000 1.077 29 K HN 0.349 nan 8.250 nan 0.000 0.474 30 L N 2.956 124.100 121.223 -0.132 0.000 2.365 30 L HA 0.476 4.808 4.340 -0.012 0.000 0.267 30 L C 0.282 177.119 176.870 -0.055 0.000 1.033 30 L CA -0.547 54.262 54.840 -0.052 0.000 0.802 30 L CB 0.710 42.787 42.059 0.030 0.000 1.267 30 L HN 0.553 nan 8.230 nan 0.000 0.457 31 K N 0.394 120.781 120.400 -0.021 0.000 2.380 31 K HA 0.385 4.698 4.320 -0.012 0.000 0.267 31 K C 0.724 177.316 176.600 -0.013 0.000 0.990 31 K CA 0.638 56.917 56.287 -0.012 0.000 0.946 31 K CB -0.059 32.442 32.500 0.001 0.000 0.937 31 K HN 0.824 nan 8.250 nan 0.000 0.491 32 G N 2.226 111.020 108.800 -0.011 0.000 2.225 32 G HA2 -0.280 3.673 3.960 -0.012 0.000 0.264 32 G HA3 -0.280 3.673 3.960 -0.012 0.000 0.264 32 G C -0.003 174.884 174.900 -0.023 0.000 1.060 32 G CA 0.359 45.452 45.100 -0.012 0.000 0.833 32 G HN 0.880 nan 8.290 nan 0.000 0.498 33 D N -1.982 118.401 120.400 -0.029 0.000 3.059 33 D HA -0.191 4.441 4.640 -0.012 0.000 0.220 33 D C 0.794 177.057 176.300 -0.063 0.000 1.169 33 D CA 1.924 55.901 54.000 -0.039 0.000 0.902 33 D CB -0.454 40.330 40.800 -0.028 0.000 1.116 33 D HN 1.140 nan 8.370 nan 0.000 0.417 34 R N 0.681 121.139 120.500 -0.070 0.000 2.500 34 R HA 0.533 4.865 4.340 -0.012 0.000 0.277 34 R C -0.135 176.089 176.300 -0.127 0.000 1.026 34 R CA -0.381 55.655 56.100 -0.108 0.000 1.058 34 R CB 1.029 31.284 30.300 -0.076 0.000 1.078 34 R HN 0.184 nan 8.270 nan 0.000 0.509 35 E N 2.599 122.675 120.200 -0.206 0.000 2.390 35 E HA 0.319 4.661 4.350 -0.012 0.000 0.277 35 E C -1.811 174.603 176.600 -0.309 0.000 0.939 35 E CA -0.679 55.622 56.400 -0.165 0.000 0.769 35 E CB 1.223 30.847 29.700 -0.127 0.000 1.251 35 E HN 0.416 nan 8.360 nan 0.000 0.450 36 F N 1.266 121.185 119.950 -0.052 0.000 2.546 36 F HA 0.589 5.116 4.527 -0.002 0.000 0.320 36 F C -0.146 175.640 175.800 -0.024 0.000 1.076 36 F CA -0.647 57.334 58.000 -0.031 0.000 0.928 36 F CB 2.148 41.133 39.000 -0.025 0.000 1.189 36 F HN 0.257 nan 8.300 nan 0.000 0.465 37 R N 1.480 122.090 120.500 0.183 0.000 2.502 37 R HA 0.776 5.108 4.340 -0.012 0.000 0.300 37 R C -0.552 175.819 176.300 0.119 0.000 0.984 37 R CA -0.943 55.222 56.100 0.109 0.000 0.882 37 R CB 2.026 32.361 30.300 0.057 0.000 1.180 37 R HN 0.892 nan 8.270 nan 0.000 0.444 38 G N 0.671 109.524 108.800 0.089 0.000 2.430 38 G HA2 0.271 4.224 3.960 -0.012 0.000 0.300 38 G HA3 0.271 4.224 3.960 -0.012 0.000 0.300 38 G C -1.560 173.367 174.900 0.044 0.000 1.330 38 G CA -0.687 44.454 45.100 0.069 0.000 0.813 38 G HN 0.256 nan 8.290 nan 0.000 0.487 39 V N 1.030 120.964 119.914 0.034 0.000 2.427 39 V HA 0.338 4.451 4.120 -0.012 0.000 0.268 39 V C 0.551 176.661 176.094 0.026 0.000 1.046 39 V CA -0.421 61.896 62.300 0.028 0.000 0.970 39 V CB 0.938 32.776 31.823 0.025 0.000 1.001 39 V HN 0.682 nan 8.190 nan 0.000 0.476 40 L N 7.209 128.450 121.223 0.030 0.000 2.462 40 L HA 0.255 4.588 4.340 -0.012 0.000 0.272 40 L C 1.050 177.954 176.870 0.057 0.000 1.166 40 L CA 0.873 55.738 54.840 0.041 0.000 0.880 40 L CB 0.308 42.391 42.059 0.040 0.000 1.142 40 L HN 0.520 nan 8.230 nan 0.000 0.473 41 K N 2.295 122.730 120.400 0.059 0.000 2.436 41 K HA 0.320 4.633 4.320 -0.012 0.000 0.198 41 K C 0.097 176.736 176.600 0.065 0.000 1.174 41 K CA 0.258 56.575 56.287 0.050 0.000 0.951 41 K CB 0.626 33.139 32.500 0.023 0.000 1.040 41 K HN 0.591 nan 8.250 nan 0.000 0.536 42 S N -0.195 115.565 115.700 0.101 0.000 2.578 42 S HA 0.642 5.104 4.470 -0.012 0.000 0.272 42 S C -1.953 172.762 174.600 0.192 0.000 1.145 42 S CA -0.870 57.375 58.200 0.074 0.000 0.835 42 S CB 0.741 63.942 63.200 0.001 0.000 1.104 42 S HN 0.154 nan 8.310 nan 0.000 0.458 43 F N 0.919 120.863 119.950 -0.009 0.000 2.693 43 F HA 0.802 5.328 4.527 -0.001 0.000 0.309 43 F C -1.088 174.708 175.800 -0.008 0.000 1.129 43 F CA -0.906 57.090 58.000 -0.007 0.000 0.948 43 F CB 0.572 39.568 39.000 -0.006 0.000 1.315 43 F HN 0.588 nan 8.300 nan 0.000 0.447 44 D N 1.584 122.051 120.400 0.112 0.000 2.654 44 D HA 0.315 4.948 4.640 -0.012 0.000 0.255 44 D C 0.985 177.340 176.300 0.091 0.000 1.101 44 D CA -0.581 53.413 54.000 -0.010 0.000 1.116 44 D CB 0.664 41.460 40.800 -0.006 0.000 1.348 44 D HN 0.900 nan 8.370 nan 0.000 0.609 45 L N -1.772 119.387 121.223 -0.106 0.000 2.456 45 L HA 0.052 4.385 4.340 -0.012 0.000 0.224 45 L C 0.706 177.461 176.870 -0.192 0.000 1.148 45 L CA 0.968 55.724 54.840 -0.141 0.000 0.825 45 L CB -0.702 41.235 42.059 -0.203 0.000 0.937 45 L HN 0.313 nan 8.230 nan 0.000 0.450 46 H N 0.786 119.898 119.070 0.071 0.000 2.539 46 H HA 0.213 4.756 4.556 -0.023 0.000 0.267 46 H C 1.117 176.481 175.328 0.060 0.000 0.982 46 H CA 0.565 56.645 56.048 0.053 0.000 1.146 46 H CB 0.237 30.020 29.762 0.035 0.000 1.382 46 H HN 0.420 nan 8.280 nan 0.000 0.577 47 M N -0.146 119.556 119.600 0.170 0.000 2.939 47 M HA -0.201 4.271 4.480 -0.012 0.000 0.202 47 M C -0.605 175.770 176.300 0.126 0.000 0.592 47 M CA 0.217 55.598 55.300 0.135 0.000 0.749 47 M CB -1.355 31.289 32.600 0.072 0.000 2.692 47 M HN 0.189 nan 8.290 nan 0.000 0.382 48 N N 2.427 121.219 118.700 0.154 0.000 2.458 48 N HA 0.553 5.286 4.740 -0.012 0.000 0.258 48 N C -0.333 175.241 175.510 0.108 0.000 1.219 48 N CA 0.400 53.511 53.050 0.101 0.000 0.902 48 N CB 0.706 39.249 38.487 0.093 0.000 1.076 48 N HN 0.421 nan 8.380 nan 0.000 0.455 49 L N -1.741 119.516 121.223 0.057 0.000 2.540 49 L HA 0.684 5.017 4.340 -0.012 0.000 0.256 49 L C -0.909 175.963 176.870 0.004 0.000 1.001 49 L CA -1.120 53.764 54.840 0.073 0.000 0.843 49 L CB 1.213 43.327 42.059 0.091 0.000 1.436 49 L HN 0.068 nan 8.230 nan 0.000 0.410 50 V N 2.119 122.042 119.914 0.016 0.000 2.459 50 V HA 0.610 4.722 4.120 -0.012 0.000 0.295 50 V C -0.106 175.973 176.094 -0.025 0.000 1.029 50 V CA -0.369 61.917 62.300 -0.024 0.000 0.874 50 V CB 1.555 33.372 31.823 -0.010 0.000 0.985 50 V HN 0.650 nan 8.190 nan 0.000 0.438 51 L N 3.978 125.162 121.223 -0.065 0.000 2.342 51 L HA 0.654 4.986 4.340 -0.012 0.000 0.271 51 L C -0.457 176.397 176.870 -0.027 0.000 1.008 51 L CA -0.759 54.057 54.840 -0.040 0.000 0.818 51 L CB 2.083 44.107 42.059 -0.058 0.000 1.296 51 L HN 0.533 nan 8.230 nan 0.000 0.427 52 N N 0.549 119.248 118.700 -0.001 0.000 2.430 52 N HA 0.244 4.977 4.740 -0.012 0.000 0.298 52 N C -1.026 174.497 175.510 0.022 0.000 1.130 52 N CA -0.498 52.556 53.050 0.007 0.000 0.894 52 N CB 1.206 39.698 38.487 0.009 0.000 1.209 52 N HN 0.470 nan 8.380 nan 0.000 0.503 53 D N -0.560 119.856 120.400 0.026 0.000 2.803 53 D HA -0.169 4.463 4.640 -0.012 0.000 0.233 53 D C -0.761 175.572 176.300 0.054 0.000 1.182 53 D CA 0.640 54.662 54.000 0.036 0.000 0.726 53 D CB -0.916 39.901 40.800 0.028 0.000 0.987 53 D HN 0.582 nan 8.370 nan 0.000 0.412 54 A N 0.946 123.814 122.820 0.080 0.000 2.324 54 A HA 0.584 4.896 4.320 -0.012 0.000 0.330 54 A C 0.350 178.032 177.584 0.164 0.000 1.165 54 A CA -0.586 51.535 52.037 0.140 0.000 0.813 54 A CB 1.397 20.506 19.000 0.182 0.000 1.197 54 A HN 0.125 nan 8.150 nan 0.000 0.484 55 E N 0.931 121.213 120.200 0.138 0.000 2.191 55 E HA 0.282 4.624 4.350 -0.012 0.000 0.278 55 E C -0.725 175.862 176.600 -0.022 0.000 0.972 55 E CA -0.417 56.019 56.400 0.061 0.000 0.804 55 E CB 1.873 31.581 29.700 0.013 0.000 1.110 55 E HN 0.727 nan 8.360 nan 0.000 0.394 56 E N 3.349 123.444 120.200 -0.174 0.000 2.249 56 E HA 0.316 4.658 4.350 -0.012 0.000 0.280 56 E C -1.334 175.042 176.600 -0.373 0.000 1.016 56 E CA -0.581 55.444 56.400 -0.624 0.000 0.830 56 E CB 0.620 29.995 29.700 -0.542 0.000 1.081 56 E HN 0.224 nan 8.360 nan 0.000 0.395 57 L N 3.205 124.191 121.223 -0.396 0.000 2.370 57 L HA 0.495 4.827 4.340 -0.012 0.000 0.266 57 L C -0.752 175.999 176.870 -0.198 0.000 1.002 57 L CA -0.543 54.166 54.840 -0.218 0.000 0.818 57 L CB 2.149 44.121 42.059 -0.146 0.000 1.325 57 L HN 0.550 nan 8.230 nan 0.000 0.418 58 E N 0.868 120.990 120.200 -0.130 0.000 2.263 58 E HA 0.310 4.652 4.350 -0.012 0.000 0.268 58 E C -1.083 175.476 176.600 -0.067 0.000 0.884 58 E CA -0.453 55.887 56.400 -0.101 0.000 0.766 58 E CB 1.673 31.320 29.700 -0.090 0.000 1.196 58 E HN 0.642 nan 8.360 nan 0.000 0.416 59 D N 2.351 122.718 120.400 -0.054 0.000 3.012 59 D HA -0.197 4.435 4.640 -0.012 0.000 0.222 59 D C 0.713 176.992 176.300 -0.036 0.000 1.167 59 D CA 1.965 55.943 54.000 -0.037 0.000 0.854 59 D CB -1.116 39.666 40.800 -0.030 0.000 1.107 59 D HN 0.965 nan 8.370 nan 0.000 0.421 60 G N -0.486 108.286 108.800 -0.047 0.000 2.155 60 G HA2 -0.326 3.627 3.960 -0.012 0.000 0.257 60 G HA3 -0.326 3.627 3.960 -0.012 0.000 0.257 60 G C 0.000 174.877 174.900 -0.039 0.000 0.983 60 G CA 0.704 45.781 45.100 -0.039 0.000 0.676 60 G HN 0.576 nan 8.290 nan 0.000 0.528 61 E N -0.457 119.715 120.200 -0.047 0.000 2.191 61 E HA 0.510 4.852 4.350 -0.012 0.000 0.274 61 E C 0.100 176.665 176.600 -0.060 0.000 0.948 61 E CA -1.008 55.366 56.400 -0.043 0.000 0.802 61 E CB 2.464 32.142 29.700 -0.035 0.000 1.137 61 E HN 0.051 nan 8.360 nan 0.000 0.397 62 V N 2.836 122.719 119.914 -0.052 0.000 2.521 62 V HA -0.042 4.071 4.120 -0.012 0.000 0.286 62 V C 1.341 177.400 176.094 -0.058 0.000 1.034 62 V CA 0.687 62.950 62.300 -0.062 0.000 1.045 62 V CB 0.881 32.678 31.823 -0.042 0.000 0.974 62 V HN 0.937 nan 8.190 nan 0.000 0.480 63 T N 2.957 117.464 114.554 -0.078 0.000 3.033 63 T HA 0.214 4.557 4.350 -0.012 0.000 0.248 63 T C 0.587 175.265 174.700 -0.037 0.000 1.040 63 T CA 0.047 62.113 62.100 -0.058 0.000 1.133 63 T CB 0.240 69.067 68.868 -0.067 0.000 0.895 63 T HN 0.734 nan 8.240 nan 0.000 0.465 64 R N -0.390 120.088 120.500 -0.038 0.000 2.747 64 R HA 0.632 4.965 4.340 -0.012 0.000 0.272 64 R C -1.605 174.704 176.300 0.014 0.000 1.032 64 R CA -1.250 54.847 56.100 -0.005 0.000 0.896 64 R CB 1.345 31.652 30.300 0.011 0.000 1.253 64 R HN 0.114 nan 8.270 nan 0.000 0.461 65 R N 1.293 121.812 120.500 0.032 0.000 2.514 65 R HA 0.567 4.900 4.340 -0.012 0.000 0.301 65 R C -1.248 175.093 176.300 0.068 0.000 0.962 65 R CA -0.624 55.507 56.100 0.053 0.000 0.882 65 R CB 1.315 31.637 30.300 0.036 0.000 1.143 65 R HN 0.623 nan 8.270 nan 0.000 0.452 66 L N 3.214 124.494 121.223 0.094 0.000 2.365 66 L HA 0.421 4.754 4.340 -0.012 0.000 0.273 66 L C 1.308 178.209 176.870 0.051 0.000 1.000 66 L CA -0.711 54.176 54.840 0.077 0.000 0.819 66 L CB 2.247 44.371 42.059 0.108 0.000 1.284 66 L HN 0.984 nan 8.230 nan 0.000 0.418 67 G N 1.321 110.140 108.800 0.032 0.000 2.422 67 G HA2 -0.046 3.906 3.960 -0.012 0.000 0.218 67 G HA3 -0.046 3.906 3.960 -0.012 0.000 0.218 67 G C 0.460 175.366 174.900 0.011 0.000 1.146 67 G CA 0.719 45.831 45.100 0.021 0.000 0.769 67 G HN 0.516 nan 8.290 nan 0.000 0.547 68 T N -1.392 113.163 114.554 0.002 0.000 2.956 68 T HA 0.511 4.854 4.350 -0.012 0.000 0.312 68 T C -1.707 172.967 174.700 -0.043 0.000 1.151 68 T CA -0.360 61.729 62.100 -0.019 0.000 1.024 68 T CB 2.717 71.576 68.868 -0.016 0.000 1.140 68 T HN 0.229 nan 8.240 nan 0.000 0.473 69 V N 3.685 123.545 119.914 -0.089 0.000 2.777 69 V HA 0.750 4.862 4.120 -0.012 0.000 0.306 69 V C -1.852 174.137 176.094 -0.175 0.000 1.112 69 V CA -0.896 61.308 62.300 -0.159 0.000 0.917 69 V CB 1.873 33.514 31.823 -0.304 0.000 1.018 69 V HN 0.778 nan 8.190 nan 0.000 0.426 70 L N 7.845 128.984 121.223 -0.141 0.000 2.272 70 L HA 0.685 5.017 4.340 -0.012 0.000 0.289 70 L C -0.662 176.125 176.870 -0.138 0.000 1.032 70 L CA 0.171 54.946 54.840 -0.108 0.000 0.810 70 L CB 1.089 43.112 42.059 -0.060 0.000 1.205 70 L HN 0.617 nan 8.230 nan 0.000 0.422 71 I N 5.346 125.830 120.570 -0.143 0.000 2.354 71 I HA 0.429 4.592 4.170 -0.012 0.000 0.292 71 I C 0.166 176.252 176.117 -0.052 0.000 0.989 71 I CA -0.756 60.462 61.300 -0.136 0.000 1.188 71 I CB 1.200 39.089 38.000 -0.186 0.000 1.342 71 I HN 0.527 nan 8.210 nan 0.000 0.457 72 R N 3.801 124.283 120.500 -0.029 0.000 2.389 72 R HA 0.192 4.524 4.340 -0.012 0.000 0.295 72 R C 1.299 177.605 176.300 0.009 0.000 1.075 72 R CA -0.101 55.996 56.100 -0.006 0.000 1.005 72 R CB 0.831 31.124 30.300 -0.011 0.000 0.987 72 R HN 0.908 nan 8.270 nan 0.000 0.452 73 G N 1.828 110.647 108.800 0.032 0.000 2.448 73 G HA2 -0.309 3.644 3.960 -0.012 0.000 0.219 73 G HA3 -0.309 3.644 3.960 -0.012 0.000 0.219 73 G C 0.947 175.869 174.900 0.038 0.000 1.127 73 G CA 0.755 45.884 45.100 0.049 0.000 0.766 73 G HN 0.702 nan 8.290 nan 0.000 0.552 74 D N 0.218 120.634 120.400 0.027 0.000 2.309 74 D HA -0.054 4.578 4.640 -0.012 0.000 0.212 74 D C 1.992 178.303 176.300 0.018 0.000 0.968 74 D CA 0.672 54.684 54.000 0.021 0.000 0.882 74 D CB -0.041 40.764 40.800 0.007 0.000 0.918 74 D HN 0.219 nan 8.370 nan 0.000 0.503 75 N N -0.341 118.369 118.700 0.016 0.000 2.353 75 N HA 0.065 4.798 4.740 -0.012 0.000 0.185 75 N C 0.083 175.600 175.510 0.012 0.000 1.098 75 N CA 0.102 53.161 53.050 0.016 0.000 0.872 75 N CB 0.869 39.370 38.487 0.023 0.000 0.970 75 N HN 0.310 nan 8.380 nan 0.000 0.467 76 I N 0.800 121.376 120.570 0.011 0.000 2.472 76 I HA 0.033 4.195 4.170 -0.012 0.000 0.290 76 I C 1.383 177.498 176.117 -0.003 0.000 1.016 76 I CA -0.313 60.984 61.300 -0.005 0.000 1.348 76 I CB 1.755 39.757 38.000 0.003 0.000 1.417 76 I HN -0.249 nan 8.210 nan 0.000 0.521 77 V N 5.741 125.632 119.914 -0.038 0.000 2.521 77 V HA 0.030 4.142 4.120 -0.012 0.000 0.239 77 V C -0.253 175.904 176.094 0.105 0.000 1.053 77 V CA 0.774 63.081 62.300 0.011 0.000 1.073 77 V CB -0.104 31.713 31.823 -0.011 0.000 0.746 77 V HN 0.787 nan 8.190 nan 0.000 0.476 78 Y N -2.161 118.146 120.300 0.011 0.000 2.670 78 Y HA 0.795 5.338 4.550 -0.012 0.000 0.334 78 Y C -1.310 174.590 175.900 0.000 0.000 1.185 78 Y CA -2.269 55.832 58.100 0.001 0.000 1.053 78 Y CB 1.183 39.642 38.460 -0.001 0.000 1.298 78 Y HN -0.050 nan 8.280 nan 0.000 0.459 79 I N 1.923 122.662 120.570 0.281 0.000 2.569 79 I HA 0.565 4.727 4.170 -0.012 0.000 0.290 79 I C -0.975 175.247 176.117 0.174 0.000 1.088 79 I CA -0.744 60.648 61.300 0.153 0.000 1.047 79 I CB 2.351 40.369 38.000 0.031 0.000 1.237 79 I HN 0.709 nan 8.210 nan 0.000 0.421 80 S N 7.161 122.954 115.700 0.156 0.000 2.571 80 S HA 0.653 5.115 4.470 -0.012 0.000 0.284 80 S C -2.667 171.965 174.600 0.054 0.000 1.128 80 S CA -1.335 56.923 58.200 0.097 0.000 0.970 80 S CB 1.818 65.094 63.200 0.126 0.000 1.039 80 S HN 0.344 nan 8.310 nan 0.000 0.485 81 P HA 0.000 nan 4.420 nan 0.000 0.000 81 P CA 0.000 63.109 63.100 0.014 0.000 0.000 81 P CB 0.000 31.701 31.700 0.001 0.000 0.000