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 1cdc_1_B DATA FIRST_RESID 4 DATA SEQUENCE GTVWGALGHG INLNIPNFQM TDDIDEVRWE RGSTLVAEFK RKMKPFLKSG DATA SEQUENCE AFEILANGDL KIKNLTRDDS GTYNVTVYST NGTRILDKAL DLRILE 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 4 G C 0.000 174.881 174.900 -0.031 0.000 0.946 4 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 5 T N 1.320 115.849 114.554 -0.041 0.000 2.841 5 T HA 0.648 4.998 4.350 -0.000 0.000 0.285 5 T C -0.848 173.760 174.700 -0.153 0.000 0.991 5 T CA -0.305 61.703 62.100 -0.153 0.000 0.966 5 T CB 2.716 71.480 68.868 -0.173 0.000 0.962 5 T HN 0.289 nan 8.240 nan 0.000 0.438 6 V N 2.759 122.523 119.914 -0.251 0.000 2.555 6 V HA 0.583 4.703 4.120 -0.000 0.000 0.302 6 V C -1.196 174.746 176.094 -0.253 0.000 1.038 6 V CA -1.067 61.158 62.300 -0.126 0.000 0.887 6 V CB 1.692 33.477 31.823 -0.062 0.000 0.991 6 V HN 0.878 nan 8.190 nan 0.000 0.434 7 W N 1.908 123.214 121.300 0.010 0.000 2.587 7 W HA 0.769 5.429 4.660 -0.000 0.000 0.324 7 W C 0.416 176.940 176.519 0.010 0.000 1.040 7 W CA -0.407 56.944 57.345 0.010 0.000 1.222 7 W CB 2.148 31.613 29.460 0.008 0.000 1.381 7 W HN 0.800 nan 8.180 nan 0.000 0.483 8 G N 0.691 109.621 108.800 0.216 0.000 2.519 8 G HA2 0.745 4.705 3.960 -0.000 0.000 0.307 8 G HA3 0.745 4.705 3.960 -0.000 0.000 0.307 8 G C -1.531 173.469 174.900 0.167 0.000 1.266 8 G CA -1.032 44.158 45.100 0.149 0.000 0.970 8 G HN 0.643 nan 8.290 nan 0.000 0.481 9 A N 0.953 123.876 122.820 0.172 0.000 2.309 9 A HA 0.663 4.983 4.320 -0.000 0.000 0.298 9 A C -0.184 177.518 177.584 0.198 0.000 1.165 9 A CA -0.475 51.687 52.037 0.207 0.000 0.821 9 A CB 0.693 19.868 19.000 0.291 0.000 1.102 9 A HN 0.545 nan 8.150 nan 0.000 0.500 10 L N 1.833 123.120 121.223 0.107 0.000 2.456 10 L HA 0.433 4.773 4.340 -0.000 0.000 0.272 10 L C 1.579 178.365 176.870 -0.140 0.000 1.189 10 L CA 2.002 56.847 54.840 0.008 0.000 0.846 10 L CB 0.337 42.398 42.059 0.003 0.000 1.111 10 L HN 1.372 nan 8.230 nan 0.000 0.475 11 G N 1.206 109.877 108.800 -0.215 0.000 2.176 11 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.253 11 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.253 11 G C 0.208 174.761 174.900 -0.578 0.000 0.979 11 G CA 0.369 45.239 45.100 -0.382 0.000 0.641 11 G HN 0.734 nan 8.290 nan 0.000 0.530 12 H N -0.489 118.581 119.070 0.001 0.000 2.797 12 H HA 0.642 5.198 4.556 -0.000 0.000 0.362 12 H C 0.848 176.171 175.328 -0.008 0.000 1.183 12 H CA -0.149 55.898 56.048 -0.002 0.000 1.197 12 H CB 1.012 30.776 29.762 0.003 0.000 1.835 12 H HN 0.440 nan 8.280 nan 0.000 0.567 13 G N -0.076 108.800 108.800 0.126 0.000 2.503 13 G HA2 0.422 4.382 3.960 -0.000 0.000 0.257 13 G HA3 0.422 4.382 3.960 -0.000 0.000 0.257 13 G C -0.892 174.036 174.900 0.046 0.000 1.214 13 G CA -0.038 45.091 45.100 0.049 0.000 0.839 13 G HN 0.515 nan 8.290 nan 0.000 0.559 14 I N 0.228 120.800 120.570 0.003 0.000 2.619 14 I HA 0.415 4.585 4.170 -0.000 0.000 0.292 14 I C -1.418 174.669 176.117 -0.049 0.000 1.100 14 I CA -1.057 60.239 61.300 -0.006 0.000 1.043 14 I CB 2.368 40.368 38.000 -0.000 0.000 1.239 14 I HN 0.303 nan 8.210 nan 0.000 0.420 15 N N 7.126 125.800 118.700 -0.044 0.000 2.425 15 N HA 0.515 5.255 4.740 -0.000 0.000 0.268 15 N C -1.346 174.117 175.510 -0.079 0.000 0.991 15 N CA -0.235 52.772 53.050 -0.071 0.000 0.931 15 N CB 1.617 40.084 38.487 -0.034 0.000 1.130 15 N HN 0.481 nan 8.380 nan 0.000 0.493 16 L N 2.435 123.558 121.223 -0.167 0.000 2.259 16 L HA 0.379 4.719 4.340 -0.000 0.000 0.288 16 L C 0.000 176.865 176.870 -0.009 0.000 1.051 16 L CA -0.642 54.117 54.840 -0.134 0.000 0.824 16 L CB 0.224 42.102 42.059 -0.302 0.000 1.206 16 L HN 0.319 nan 8.230 nan 0.000 0.429 17 N N 3.005 121.756 118.700 0.084 0.000 2.499 17 N HA 0.385 5.125 4.740 -0.000 0.000 0.281 17 N C -0.347 175.284 175.510 0.201 0.000 1.098 17 N CA -0.328 52.808 53.050 0.142 0.000 0.979 17 N CB 1.264 39.810 38.487 0.099 0.000 1.121 17 N HN 0.406 nan 8.380 nan 0.000 0.466 18 I N 3.744 124.434 120.570 0.201 0.000 2.436 18 I HA 0.168 4.338 4.170 -0.000 0.000 0.289 18 I C -1.712 174.468 176.117 0.105 0.000 1.083 18 I CA -1.613 59.729 61.300 0.071 0.000 1.372 18 I CB 0.299 38.196 38.000 -0.172 0.000 1.408 18 I HN 0.320 nan 8.210 nan 0.000 0.516 19 P HA -0.028 nan 4.420 nan 0.000 0.271 19 P C -0.004 177.356 177.300 0.101 0.000 1.216 19 P CA -0.157 62.989 63.100 0.076 0.000 0.776 19 P CB 0.537 32.264 31.700 0.045 0.000 0.881 20 N N 0.789 119.547 118.700 0.097 0.000 2.705 20 N HA -0.234 4.506 4.740 -0.000 0.000 0.255 20 N C -1.554 174.048 175.510 0.155 0.000 1.008 20 N CA 0.031 53.134 53.050 0.089 0.000 0.742 20 N CB -0.982 37.540 38.487 0.058 0.000 0.906 20 N HN 0.375 nan 8.380 nan 0.000 0.541 21 F N 1.149 121.088 119.950 -0.018 0.000 2.574 21 F HA 0.419 4.946 4.527 -0.000 0.000 0.313 21 F C -0.802 174.980 175.800 -0.030 0.000 1.130 21 F CA -0.574 57.408 58.000 -0.030 0.000 0.936 21 F CB 1.839 40.816 39.000 -0.038 0.000 1.219 21 F HN 0.187 nan 8.300 nan 0.000 0.445 22 Q N 5.981 125.320 119.800 -0.768 0.000 2.292 22 Q HA 0.475 4.815 4.340 -0.000 0.000 0.270 22 Q C -1.034 174.379 176.000 -0.978 0.000 1.024 22 Q CA -1.237 54.190 55.803 -0.626 0.000 0.768 22 Q CB 1.812 30.363 28.738 -0.311 0.000 1.250 22 Q HN 0.776 nan 8.270 nan 0.000 0.447 23 M N 3.655 122.829 119.600 -0.709 0.000 2.390 23 M HA 0.097 4.577 4.480 -0.000 0.000 0.353 23 M C -0.813 175.302 176.300 -0.309 0.000 1.623 23 M CA 0.906 55.927 55.300 -0.465 0.000 1.065 23 M CB 0.023 32.499 32.600 -0.207 0.000 2.025 23 M HN 0.689 nan 8.290 nan 0.000 0.461 24 T N 0.391 114.795 114.554 -0.250 0.000 2.883 24 T HA 0.474 4.824 4.350 -0.000 0.000 0.284 24 T C 0.543 175.213 174.700 -0.050 0.000 1.041 24 T CA -0.901 61.116 62.100 -0.138 0.000 1.007 24 T CB 0.927 69.713 68.868 -0.138 0.000 1.220 24 T HN 0.531 nan 8.240 nan 0.000 0.552 25 D N 0.641 121.031 120.400 -0.017 0.000 2.312 25 D HA -0.050 4.589 4.640 -0.000 0.000 0.211 25 D C 1.522 177.848 176.300 0.043 0.000 0.964 25 D CA 0.940 54.955 54.000 0.025 0.000 0.877 25 D CB -0.109 40.704 40.800 0.021 0.000 0.924 25 D HN 0.777 nan 8.370 nan 0.000 0.515 26 D N -0.084 120.333 120.400 0.028 0.000 2.349 26 D HA -0.106 4.534 4.640 -0.000 0.000 0.224 26 D C 0.504 176.841 176.300 0.061 0.000 1.029 26 D CA -0.016 54.008 54.000 0.040 0.000 0.879 26 D CB 0.043 40.855 40.800 0.021 0.000 0.906 26 D HN 0.043 nan 8.370 nan 0.000 0.528 27 I N 1.685 122.304 120.570 0.082 0.000 2.352 27 I HA 0.131 4.301 4.170 -0.000 0.000 0.290 27 I C 0.588 176.834 176.117 0.215 0.000 1.036 27 I CA -0.234 61.144 61.300 0.131 0.000 1.336 27 I CB 1.293 39.379 38.000 0.143 0.000 1.407 27 I HN -0.209 nan 8.210 nan 0.000 0.497 28 D N 3.875 124.377 120.400 0.170 0.000 2.379 28 D HA 0.092 4.732 4.640 -0.000 0.000 0.218 28 D C 0.448 176.872 176.300 0.206 0.000 1.006 28 D CA 0.871 54.973 54.000 0.171 0.000 0.893 28 D CB 0.929 41.762 40.800 0.055 0.000 1.019 28 D HN 0.631 nan 8.370 nan 0.000 0.503 29 E N -0.303 120.005 120.200 0.181 0.000 2.321 29 E HA 0.449 4.799 4.350 -0.000 0.000 0.278 29 E C -1.788 174.885 176.600 0.122 0.000 0.902 29 E CA -0.602 55.897 56.400 0.166 0.000 0.758 29 E CB 2.319 32.012 29.700 -0.012 0.000 1.213 29 E HN -0.296 nan 8.360 nan 0.000 0.426 30 V N 4.241 124.252 119.914 0.163 0.000 2.483 30 V HA 0.523 4.643 4.120 -0.000 0.000 0.297 30 V C -0.465 175.586 176.094 -0.071 0.000 1.027 30 V CA -0.639 61.632 62.300 -0.048 0.000 0.855 30 V CB 1.664 33.453 31.823 -0.056 0.000 0.995 30 V HN 0.608 nan 8.190 nan 0.000 0.424 31 R N 3.179 123.542 120.500 -0.227 0.000 2.562 31 R HA 0.510 4.850 4.340 -0.000 0.000 0.298 31 R C -1.746 174.361 176.300 -0.320 0.000 0.961 31 R CA -0.513 55.483 56.100 -0.173 0.000 0.881 31 R CB 2.286 32.489 30.300 -0.162 0.000 1.159 31 R HN 0.616 nan 8.270 nan 0.000 0.450 32 W N 1.844 123.103 121.300 -0.069 0.000 2.475 32 W HA 0.359 5.019 4.660 -0.000 0.000 0.317 32 W C -0.055 176.432 176.519 -0.054 0.000 1.046 32 W CA -0.326 56.982 57.345 -0.061 0.000 1.215 32 W CB 1.608 31.038 29.460 -0.050 0.000 1.335 32 W HN 0.364 nan 8.180 nan 0.000 0.471 33 E N 1.828 122.127 120.200 0.166 0.000 2.343 33 E HA 0.492 4.842 4.350 -0.000 0.000 0.270 33 E C -0.952 175.725 176.600 0.127 0.000 0.895 33 E CA -1.473 54.997 56.400 0.117 0.000 0.767 33 E CB 2.706 32.450 29.700 0.074 0.000 1.248 33 E HN 0.262 nan 8.360 nan 0.000 0.440 34 R N 1.658 122.217 120.500 0.098 0.000 2.407 34 R HA 0.388 4.728 4.340 -0.000 0.000 0.298 34 R C 0.393 176.726 176.300 0.056 0.000 1.166 34 R CA 0.532 56.676 56.100 0.072 0.000 1.006 34 R CB 0.381 30.716 30.300 0.059 0.000 1.145 34 R HN 0.822 nan 8.270 nan 0.000 0.538 35 G N 2.035 110.862 108.800 0.045 0.000 2.602 35 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.310 35 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.310 35 G C 0.052 174.981 174.900 0.048 0.000 1.183 35 G CA 0.450 45.571 45.100 0.035 0.000 0.979 35 G HN 0.543 nan 8.290 nan 0.000 0.545 36 S N 1.000 116.727 115.700 0.044 0.000 2.537 36 S HA 0.570 5.040 4.470 -0.000 0.000 0.246 36 S C -0.034 174.616 174.600 0.083 0.000 1.036 36 S CA 0.699 58.928 58.200 0.049 0.000 1.041 36 S CB 0.778 63.986 63.200 0.014 0.000 0.799 36 S HN 0.802 nan 8.310 nan 0.000 0.456 37 T N 2.191 116.815 114.554 0.116 0.000 2.928 37 T HA 0.364 4.713 4.350 -0.000 0.000 0.296 37 T C -0.780 174.006 174.700 0.143 0.000 1.000 37 T CA -0.470 61.709 62.100 0.132 0.000 0.989 37 T CB 1.504 70.418 68.868 0.077 0.000 1.005 37 T HN 0.247 nan 8.240 nan 0.000 0.442 38 L N 4.723 126.034 121.223 0.147 0.000 2.331 38 L HA 0.385 4.725 4.340 -0.000 0.000 0.278 38 L C 0.521 177.413 176.870 0.036 0.000 1.106 38 L CA 0.020 54.874 54.840 0.024 0.000 0.824 38 L CB 1.050 43.012 42.059 -0.161 0.000 1.142 38 L HN 0.556 nan 8.230 nan 0.000 0.443 39 V N 4.370 124.317 119.914 0.056 0.000 2.908 39 V HA 0.380 4.500 4.120 -0.000 0.000 0.240 39 V C 0.463 176.586 176.094 0.048 0.000 1.117 39 V CA 0.808 63.141 62.300 0.054 0.000 1.133 39 V CB 0.698 32.563 31.823 0.069 0.000 0.857 39 V HN 0.845 nan 8.190 nan 0.000 0.478 40 A N 0.477 123.356 122.820 0.098 0.000 2.612 40 A HA 0.760 5.080 4.320 -0.000 0.000 0.293 40 A C -1.402 176.269 177.584 0.145 0.000 1.075 40 A CA -0.481 51.617 52.037 0.102 0.000 0.680 40 A CB 1.544 20.601 19.000 0.096 0.000 1.279 40 A HN 0.365 nan 8.150 nan 0.000 0.411 41 E N 0.081 120.349 120.200 0.113 0.000 2.366 41 E HA 0.644 4.994 4.350 -0.000 0.000 0.278 41 E C -1.631 175.064 176.600 0.159 0.000 0.923 41 E CA -0.684 55.786 56.400 0.117 0.000 0.761 41 E CB 1.939 31.646 29.700 0.012 0.000 1.231 41 E HN 0.862 nan 8.360 nan 0.000 0.443 42 F N 2.264 122.243 119.950 0.048 0.000 2.420 42 F HA 0.556 5.084 4.527 0.000 0.000 0.342 42 F C -0.980 174.831 175.800 0.019 0.000 1.113 42 F CA -0.503 57.525 58.000 0.046 0.000 1.059 42 F CB 1.229 40.272 39.000 0.071 0.000 1.128 42 F HN 0.242 nan 8.300 nan 0.000 0.475 43 K N 6.513 126.495 120.400 -0.697 0.000 2.471 43 K HA 0.233 4.553 4.320 -0.000 0.000 0.252 43 K C 0.235 176.389 176.600 -0.742 0.000 0.938 43 K CA -0.709 55.274 56.287 -0.507 0.000 0.796 43 K CB 2.411 34.774 32.500 -0.229 0.000 1.161 43 K HN 0.865 nan 8.250 nan 0.000 0.425 44 R N 1.388 121.597 120.500 -0.484 0.000 2.119 44 R HA 0.001 4.341 4.340 -0.000 0.000 0.222 44 R C -0.177 176.038 176.300 -0.140 0.000 1.088 44 R CA 1.422 57.351 56.100 -0.284 0.000 0.984 44 R CB 0.400 30.712 30.300 0.020 0.000 0.884 44 R HN 0.309 nan 8.270 nan 0.000 0.447 45 K N -0.343 120.005 120.400 -0.087 0.000 2.259 45 K HA 0.172 4.492 4.320 -0.000 0.000 0.249 45 K C 0.234 176.809 176.600 -0.042 0.000 0.942 45 K CA -0.387 55.879 56.287 -0.036 0.000 0.816 45 K CB 1.861 34.371 32.500 0.018 0.000 1.155 45 K HN -0.093 nan 8.250 nan 0.000 0.428 46 M N 1.415 120.997 119.600 -0.030 0.000 2.236 46 M HA 0.021 4.501 4.480 -0.000 0.000 0.266 46 M C 0.593 176.889 176.300 -0.007 0.000 1.070 46 M CA 1.224 56.508 55.300 -0.026 0.000 1.137 46 M CB 0.284 32.871 32.600 -0.022 0.000 1.378 46 M HN 0.418 nan 8.290 nan 0.000 0.426 47 K N 2.862 123.264 120.400 0.004 0.000 2.326 47 K HA 0.218 4.538 4.320 -0.000 0.000 0.275 47 K C -2.416 174.203 176.600 0.031 0.000 1.018 47 K CA -1.222 55.072 56.287 0.011 0.000 0.962 47 K CB 0.114 32.617 32.500 0.006 0.000 0.953 47 K HN 0.070 nan 8.250 nan 0.000 0.475 48 P HA -0.047 nan 4.420 nan 0.000 0.266 48 P C -0.688 176.662 177.300 0.083 0.000 1.195 48 P CA -0.073 63.062 63.100 0.060 0.000 0.768 48 P CB 0.166 31.889 31.700 0.039 0.000 0.838 49 F N 3.391 123.334 119.950 -0.011 0.000 2.459 49 F HA 0.391 4.918 4.527 0.000 0.000 0.346 49 F C -0.343 175.450 175.800 -0.012 0.000 1.128 49 F CA 0.007 58.000 58.000 -0.011 0.000 1.268 49 F CB 0.371 39.360 39.000 -0.019 0.000 1.161 49 F HN 0.093 nan 8.300 nan 0.000 0.583 50 L N 7.230 127.893 121.223 -0.934 0.000 2.516 50 L HA 0.201 4.541 4.340 -0.000 0.000 0.267 50 L C 0.474 176.802 176.870 -0.902 0.000 0.957 50 L CA -0.616 53.866 54.840 -0.597 0.000 0.860 50 L CB 1.966 43.869 42.059 -0.260 0.000 1.265 50 L HN 0.849 nan 8.230 nan 0.000 0.403 51 K N 2.214 122.271 120.400 -0.572 0.000 2.026 51 K HA -0.067 4.253 4.320 -0.000 0.000 0.208 51 K C 0.503 177.067 176.600 -0.060 0.000 1.048 51 K CA 1.713 57.849 56.287 -0.250 0.000 0.929 51 K CB 0.280 32.752 32.500 -0.047 0.000 0.713 51 K HN 0.735 nan 8.250 nan 0.000 0.439 52 S N -3.863 111.903 115.700 0.109 0.000 2.703 52 S HA 0.341 4.811 4.470 -0.000 0.000 0.273 52 S C 0.694 175.371 174.600 0.128 0.000 1.178 52 S CA -0.564 57.704 58.200 0.112 0.000 0.838 52 S CB 0.780 64.078 63.200 0.162 0.000 1.178 52 S HN 0.101 nan 8.310 nan 0.000 0.494 53 G N -0.088 108.742 108.800 0.050 0.000 2.776 53 G HA2 0.339 4.299 3.960 -0.000 0.000 0.209 53 G HA3 0.339 4.299 3.960 -0.000 0.000 0.209 53 G C 1.135 176.016 174.900 -0.032 0.000 1.145 53 G CA 0.577 45.685 45.100 0.015 0.000 0.791 53 G HN 1.225 nan 8.290 nan 0.000 0.530 54 A N -0.239 122.517 122.820 -0.108 0.000 2.066 54 A HA 0.476 4.796 4.320 -0.000 0.000 0.218 54 A C 0.459 177.731 177.584 -0.519 0.000 1.157 54 A CA 0.318 52.134 52.037 -0.367 0.000 0.670 54 A CB -0.096 18.546 19.000 -0.598 0.000 0.804 54 A HN 0.232 nan 8.150 nan 0.000 0.453 55 F N -1.710 118.236 119.950 -0.007 0.000 2.598 55 F HA 0.677 5.204 4.527 -0.000 0.000 0.327 55 F C 0.145 175.934 175.800 -0.018 0.000 1.057 55 F CA -0.984 57.013 58.000 -0.006 0.000 0.957 55 F CB 1.444 40.450 39.000 0.010 0.000 1.278 55 F HN 0.071 nan 8.300 nan 0.000 0.484 56 E N 1.073 121.391 120.200 0.197 0.000 2.335 56 E HA 0.439 4.789 4.350 -0.000 0.000 0.280 56 E C -1.973 174.676 176.600 0.082 0.000 0.918 56 E CA -0.854 55.604 56.400 0.097 0.000 0.765 56 E CB 2.813 32.543 29.700 0.050 0.000 1.218 56 E HN 0.599 nan 8.360 nan 0.000 0.425 57 I N 4.562 125.164 120.570 0.053 0.000 2.331 57 I HA 0.210 4.380 4.170 -0.000 0.000 0.292 57 I C -1.068 175.066 176.117 0.028 0.000 0.998 57 I CA -0.440 60.884 61.300 0.040 0.000 1.267 57 I CB 0.518 38.538 38.000 0.034 0.000 1.386 57 I HN 0.477 nan 8.210 nan 0.000 0.476 58 L N 6.937 128.174 121.223 0.024 0.000 2.454 58 L HA 0.446 4.786 4.340 -0.000 0.000 0.256 58 L C 1.466 178.345 176.870 0.015 0.000 1.136 58 L CA 0.226 55.075 54.840 0.016 0.000 0.804 58 L CB 0.617 42.683 42.059 0.012 0.000 1.181 58 L HN 0.744 nan 8.230 nan 0.000 0.469 59 A N 1.171 123.998 122.820 0.012 0.000 2.168 59 A HA -0.097 4.223 4.320 -0.000 0.000 0.215 59 A C 1.283 178.874 177.584 0.011 0.000 1.152 59 A CA 1.066 53.109 52.037 0.011 0.000 0.716 59 A CB -0.824 18.181 19.000 0.009 0.000 0.794 59 A HN 0.857 nan 8.150 nan 0.000 0.465 60 N N -1.490 117.216 118.700 0.010 0.000 2.336 60 N HA 0.233 4.973 4.740 -0.000 0.000 0.189 60 N C 1.000 176.517 175.510 0.011 0.000 1.113 60 N CA 1.047 54.102 53.050 0.009 0.000 0.858 60 N CB -0.097 38.393 38.487 0.005 0.000 0.970 60 N HN 0.638 nan 8.380 nan 0.000 0.471 61 G N -0.474 108.335 108.800 0.015 0.000 2.176 61 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.232 61 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.232 61 G C -0.715 174.196 174.900 0.018 0.000 0.986 61 G CA 0.032 45.143 45.100 0.020 0.000 0.643 61 G HN 0.421 nan 8.290 nan 0.000 0.522 62 D N -0.015 120.392 120.400 0.012 0.000 2.339 62 D HA 0.527 5.167 4.640 -0.000 0.000 0.245 62 D C 0.353 176.661 176.300 0.013 0.000 1.115 62 D CA -0.178 53.825 54.000 0.006 0.000 0.917 62 D CB 1.669 42.468 40.800 -0.001 0.000 1.192 62 D HN 0.286 nan 8.370 nan 0.000 0.428 63 L N 1.455 122.682 121.223 0.006 0.000 2.295 63 L HA 0.338 4.678 4.340 -0.000 0.000 0.285 63 L C -0.297 176.584 176.870 0.018 0.000 1.035 63 L CA -0.339 54.516 54.840 0.025 0.000 0.806 63 L CB 0.967 43.036 42.059 0.018 0.000 1.214 63 L HN 0.171 nan 8.230 nan 0.000 0.426 64 K N 5.532 125.963 120.400 0.052 0.000 2.206 64 K HA 0.534 4.854 4.320 -0.000 0.000 0.264 64 K C -1.284 175.354 176.600 0.063 0.000 0.967 64 K CA -0.561 55.745 56.287 0.031 0.000 0.844 64 K CB 0.975 33.488 32.500 0.020 0.000 1.099 64 K HN 0.702 nan 8.250 nan 0.000 0.441 65 I N 5.334 125.906 120.570 0.002 0.000 2.330 65 I HA 0.147 4.316 4.170 -0.000 0.000 0.289 65 I C 0.844 176.898 176.117 -0.104 0.000 1.001 65 I CA -0.467 60.794 61.300 -0.065 0.000 1.193 65 I CB 1.691 39.654 38.000 -0.063 0.000 1.345 65 I HN 0.671 nan 8.210 nan 0.000 0.461 66 K N 3.335 123.646 120.400 -0.149 0.000 2.103 66 K HA -0.079 4.241 4.320 -0.000 0.000 0.204 66 K C 0.450 176.994 176.600 -0.094 0.000 1.052 66 K CA 1.073 57.299 56.287 -0.102 0.000 0.945 66 K CB -0.018 32.422 32.500 -0.100 0.000 0.722 66 K HN 0.478 nan 8.250 nan 0.000 0.443 67 N N 0.357 118.987 118.700 -0.118 0.000 2.581 67 N HA 0.178 4.918 4.740 -0.000 0.000 0.279 67 N C -1.445 174.015 175.510 -0.083 0.000 1.124 67 N CA -0.256 52.743 53.050 -0.084 0.000 0.833 67 N CB 0.725 39.165 38.487 -0.077 0.000 1.338 67 N HN -0.103 nan 8.380 nan 0.000 0.533 68 L N 2.327 123.516 121.223 -0.058 0.000 2.499 68 L HA 0.225 4.564 4.340 -0.000 0.000 0.273 68 L C 1.006 177.862 176.870 -0.024 0.000 1.195 68 L CA 0.272 55.089 54.840 -0.038 0.000 0.882 68 L CB 0.387 42.435 42.059 -0.019 0.000 1.133 68 L HN 0.632 nan 8.230 nan 0.000 0.483 69 T N -0.565 113.982 114.554 -0.012 0.000 2.927 69 T HA 0.399 4.749 4.350 -0.000 0.000 0.286 69 T C 1.004 175.716 174.700 0.021 0.000 1.040 69 T CA -0.932 61.167 62.100 -0.001 0.000 1.010 69 T CB 1.451 70.317 68.868 -0.005 0.000 1.177 69 T HN 0.486 nan 8.240 nan 0.000 0.546 70 R N -0.135 120.377 120.500 0.020 0.000 2.148 70 R HA -0.045 4.295 4.340 -0.000 0.000 0.227 70 R C 1.405 177.728 176.300 0.039 0.000 1.103 70 R CA 1.290 57.407 56.100 0.027 0.000 0.983 70 R CB -0.343 29.968 30.300 0.019 0.000 0.874 70 R HN 0.675 nan 8.270 nan 0.000 0.451 71 D N 0.604 121.029 120.400 0.042 0.000 2.363 71 D HA -0.093 4.547 4.640 -0.000 0.000 0.220 71 D C 0.734 177.085 176.300 0.085 0.000 0.994 71 D CA 0.757 54.788 54.000 0.052 0.000 0.890 71 D CB 0.017 40.845 40.800 0.047 0.000 0.906 71 D HN 0.074 nan 8.370 nan 0.000 0.530 72 D N -0.424 120.043 120.400 0.111 0.000 2.349 72 D HA -0.017 4.623 4.640 -0.000 0.000 0.215 72 D C 0.562 177.011 176.300 0.249 0.000 1.016 72 D CA 0.152 54.277 54.000 0.208 0.000 0.870 72 D CB 0.120 41.030 40.800 0.183 0.000 0.917 72 D HN 0.193 nan 8.370 nan 0.000 0.524 73 S N -0.174 115.619 115.700 0.155 0.000 2.593 73 S HA 0.558 5.028 4.470 -0.000 0.000 0.269 73 S C 0.749 175.427 174.600 0.130 0.000 1.334 73 S CA 0.055 58.346 58.200 0.152 0.000 1.015 73 S CB 1.988 65.240 63.200 0.086 0.000 0.912 73 S HN 0.335 nan 8.310 nan 0.000 0.541 74 G N 0.341 109.220 108.800 0.131 0.000 2.334 74 G HA2 0.254 4.213 3.960 -0.000 0.000 0.315 74 G HA3 0.254 4.213 3.960 -0.000 0.000 0.315 74 G C -0.899 174.041 174.900 0.068 0.000 1.284 74 G CA -0.622 44.504 45.100 0.043 0.000 0.985 74 G HN 0.932 nan 8.290 nan 0.000 0.504 75 T N 0.699 115.234 114.554 -0.032 0.000 2.837 75 T HA 0.630 4.980 4.350 -0.000 0.000 0.285 75 T C -1.071 173.572 174.700 -0.095 0.000 0.984 75 T CA 0.204 62.316 62.100 0.020 0.000 1.049 75 T CB 0.990 69.858 68.868 0.000 0.000 0.947 75 T HN 0.427 nan 8.240 nan 0.000 0.472 76 Y N 1.972 122.281 120.300 0.015 0.000 2.364 76 Y HA 0.397 4.947 4.550 -0.000 0.000 0.340 76 Y C 0.725 176.628 175.900 0.004 0.000 0.975 76 Y CA -1.001 57.106 58.100 0.013 0.000 1.089 76 Y CB 1.423 39.897 38.460 0.023 0.000 1.192 76 Y HN 0.509 nan 8.280 nan 0.000 0.454 77 N N 1.871 120.637 118.700 0.109 0.000 2.372 77 N HA 0.482 5.222 4.740 -0.000 0.000 0.291 77 N C -1.671 173.880 175.510 0.068 0.000 1.024 77 N CA -0.386 52.702 53.050 0.064 0.000 0.873 77 N CB 2.672 41.172 38.487 0.021 0.000 1.206 77 N HN 0.416 nan 8.380 nan 0.000 0.486 78 V N 2.222 122.166 119.914 0.049 0.000 2.540 78 V HA 0.624 4.744 4.120 -0.000 0.000 0.302 78 V C -0.575 175.522 176.094 0.004 0.000 1.035 78 V CA -0.270 62.052 62.300 0.037 0.000 0.873 78 V CB 1.703 33.546 31.823 0.033 0.000 0.992 78 V HN 0.817 nan 8.190 nan 0.000 0.428 79 T N 3.521 118.077 114.554 0.004 0.000 2.881 79 T HA 0.789 5.139 4.350 -0.000 0.000 0.290 79 T C -1.039 173.608 174.700 -0.089 0.000 1.000 79 T CA -0.672 61.387 62.100 -0.067 0.000 0.978 79 T CB 1.523 70.367 68.868 -0.039 0.000 0.997 79 T HN 0.609 nan 8.240 nan 0.000 0.443 80 V N 3.490 123.260 119.914 -0.240 0.000 2.540 80 V HA 0.554 4.674 4.120 -0.000 0.000 0.302 80 V C -1.349 174.516 176.094 -0.382 0.000 1.035 80 V CA -0.913 61.286 62.300 -0.168 0.000 0.873 80 V CB 1.289 33.059 31.823 -0.089 0.000 0.992 80 V HN 0.935 nan 8.190 nan 0.000 0.428 81 Y N 1.868 122.172 120.300 0.007 0.000 2.409 81 Y HA 0.591 5.141 4.550 -0.000 0.000 0.343 81 Y C 0.739 176.643 175.900 0.007 0.000 0.973 81 Y CA -0.514 57.590 58.100 0.007 0.000 1.064 81 Y CB 2.297 40.761 38.460 0.008 0.000 1.207 81 Y HN 0.740 nan 8.280 nan 0.000 0.452 82 S N -0.529 115.253 115.700 0.136 0.000 2.686 82 S HA 0.179 4.649 4.470 -0.000 0.000 0.270 82 S C 0.967 175.623 174.600 0.093 0.000 1.194 82 S CA -0.125 58.125 58.200 0.084 0.000 0.990 82 S CB 0.923 64.151 63.200 0.046 0.000 1.029 82 S HN 0.701 nan 8.310 nan 0.000 0.560 83 T N 1.669 116.258 114.554 0.059 0.000 2.778 83 T HA -0.164 4.186 4.350 -0.000 0.000 0.269 83 T C 1.304 176.030 174.700 0.044 0.000 1.050 83 T CA 1.892 64.019 62.100 0.046 0.000 1.137 83 T CB -0.905 67.982 68.868 0.030 0.000 0.860 83 T HN 0.865 nan 8.240 nan 0.000 0.468 84 N N 0.892 119.621 118.700 0.048 0.000 2.322 84 N HA 0.273 5.012 4.740 -0.000 0.000 0.194 84 N C 1.256 176.802 175.510 0.060 0.000 1.126 84 N CA 0.529 53.605 53.050 0.043 0.000 0.845 84 N CB -0.184 38.323 38.487 0.034 0.000 0.976 84 N HN 0.488 nan 8.380 nan 0.000 0.475 85 G N -1.130 107.726 108.800 0.094 0.000 2.175 85 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.244 85 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.244 85 G C -0.044 174.990 174.900 0.225 0.000 0.982 85 G CA 0.351 45.535 45.100 0.139 0.000 0.641 85 G HN 0.448 nan 8.290 nan 0.000 0.527 86 T N 1.417 116.060 114.554 0.149 0.000 2.901 86 T HA 0.378 4.728 4.350 -0.000 0.000 0.301 86 T C 0.684 175.418 174.700 0.057 0.000 1.012 86 T CA -0.064 62.095 62.100 0.099 0.000 1.135 86 T CB 1.267 70.159 68.868 0.041 0.000 0.936 86 T HN 0.411 nan 8.240 nan 0.000 0.539 87 R N 4.165 124.642 120.500 -0.037 0.000 2.248 87 R HA 0.108 4.448 4.340 -0.000 0.000 0.337 87 R C 0.789 176.953 176.300 -0.225 0.000 1.085 87 R CA -0.549 55.337 56.100 -0.356 0.000 0.934 87 R CB -0.059 30.050 30.300 -0.319 0.000 1.034 87 R HN 0.525 nan 8.270 nan 0.000 0.465 88 I N 4.497 124.936 120.570 -0.218 0.000 2.315 88 I HA -0.123 4.047 4.170 -0.000 0.000 0.248 88 I C 1.152 177.199 176.117 -0.116 0.000 1.117 88 I CA 1.224 62.450 61.300 -0.124 0.000 1.404 88 I CB -0.873 37.072 38.000 -0.091 0.000 1.071 88 I HN 0.579 nan 8.210 nan 0.000 0.419 89 L N -0.641 120.487 121.223 -0.157 0.000 2.518 89 L HA 0.547 4.887 4.340 -0.000 0.000 0.257 89 L C -2.091 174.702 176.870 -0.128 0.000 0.980 89 L CA -0.638 54.136 54.840 -0.111 0.000 0.837 89 L CB 2.928 44.941 42.059 -0.077 0.000 1.410 89 L HN -0.123 nan 8.230 nan 0.000 0.410 90 D N 2.550 122.902 120.400 -0.081 0.000 2.323 90 D HA 0.430 5.070 4.640 -0.000 0.000 0.242 90 D C -1.452 174.829 176.300 -0.031 0.000 1.347 90 D CA -0.200 53.763 54.000 -0.061 0.000 0.988 90 D CB 1.139 41.904 40.800 -0.060 0.000 1.314 90 D HN 0.437 nan 8.370 nan 0.000 0.564 91 K N 0.955 121.344 120.400 -0.018 0.000 2.340 91 K HA 0.912 5.232 4.320 -0.000 0.000 0.244 91 K C -0.828 175.781 176.600 0.016 0.000 0.973 91 K CA -1.022 55.264 56.287 -0.003 0.000 0.828 91 K CB 2.135 34.633 32.500 -0.003 0.000 1.226 91 K HN 0.342 nan 8.250 nan 0.000 0.437 92 A N 2.422 125.256 122.820 0.023 0.000 2.355 92 A HA 0.752 5.072 4.320 -0.000 0.000 0.317 92 A C -0.940 176.676 177.584 0.053 0.000 1.094 92 A CA -0.713 51.349 52.037 0.041 0.000 0.764 92 A CB 0.675 19.691 19.000 0.028 0.000 1.230 92 A HN 0.553 nan 8.150 nan 0.000 0.448 93 L N 1.520 122.797 121.223 0.090 0.000 2.365 93 L HA 0.456 4.796 4.340 -0.000 0.000 0.273 93 L C -1.080 175.869 176.870 0.131 0.000 1.000 93 L CA -0.799 54.095 54.840 0.090 0.000 0.819 93 L CB 2.237 44.342 42.059 0.077 0.000 1.284 93 L HN 0.774 nan 8.230 nan 0.000 0.418 94 D N 3.140 123.596 120.400 0.094 0.000 2.349 94 D HA 0.322 4.962 4.640 -0.000 0.000 0.232 94 D C -0.927 175.436 176.300 0.105 0.000 1.071 94 D CA -0.193 53.870 54.000 0.105 0.000 0.832 94 D CB 1.339 42.177 40.800 0.063 0.000 1.086 94 D HN 0.292 nan 8.370 nan 0.000 0.504 95 L N 4.994 126.311 121.223 0.157 0.000 2.260 95 L HA 0.445 4.785 4.340 -0.000 0.000 0.289 95 L C -0.197 176.730 176.870 0.095 0.000 1.057 95 L CA -0.557 54.353 54.840 0.117 0.000 0.811 95 L CB 0.228 42.391 42.059 0.173 0.000 1.184 95 L HN 0.321 nan 8.230 nan 0.000 0.429 96 R N 5.837 126.370 120.500 0.056 0.000 2.514 96 R HA 0.563 4.903 4.340 -0.000 0.000 0.301 96 R C -0.990 175.329 176.300 0.031 0.000 0.962 96 R CA -0.794 55.331 56.100 0.042 0.000 0.882 96 R CB 2.366 32.684 30.300 0.030 0.000 1.143 96 R HN 0.550 nan 8.270 nan 0.000 0.452 97 I N 3.813 124.400 120.570 0.030 0.000 2.404 97 I HA 0.323 4.493 4.170 -0.000 0.000 0.293 97 I C -0.117 176.008 176.117 0.014 0.000 0.992 97 I CA -0.707 60.605 61.300 0.021 0.000 1.149 97 I CB 1.577 39.593 38.000 0.027 0.000 1.315 97 I HN 0.260 nan 8.210 nan 0.000 0.446 98 L N 6.468 127.696 121.223 0.009 0.000 2.343 98 L HA 0.528 4.868 4.340 -0.000 0.000 0.275 98 L C 0.033 176.905 176.870 0.004 0.000 1.056 98 L CA -0.485 54.359 54.840 0.006 0.000 0.804 98 L CB 0.888 42.948 42.059 0.003 0.000 1.203 98 L HN 0.594 nan 8.230 nan 0.000 0.440 99 E N 0.000 120.202 120.200 0.003 0.000 2.725 99 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 99 E CA 0.000 56.401 56.400 0.002 0.000 0.976 99 E CB 0.000 29.702 29.700 0.003 0.000 0.812 99 E HN 0.000 nan 8.360 nan 0.000 0.440