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 1h64_1_Y DATA FIRST_RESID 3 DATA SEQUENCE ERPLDVIHRS LDKDVLVILK KGFEFRGRLI GYDIHLNVVL ADAEMIQDGE DATA SEQUENCE VVKRYGKIVI RGDNVLAISP T 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 3 E HA 0.000 nan 4.350 nan 0.000 0.000 3 E C 0.000 176.596 176.600 -0.007 0.000 0.000 3 E CA 0.000 56.398 56.400 -0.003 0.000 0.000 3 E CB 0.000 29.698 29.700 -0.004 0.000 0.000 4 R N 1.602 122.098 120.500 -0.007 0.000 2.679 4 R HA 0.151 4.491 4.340 0.000 0.000 0.269 4 R C -1.623 174.666 176.300 -0.018 0.000 1.076 4 R CA -1.442 54.652 56.100 -0.011 0.000 1.160 4 R CB 0.124 30.419 30.300 -0.009 0.000 1.054 4 R HN 0.116 nan 8.270 nan 0.000 0.507 5 P HA -0.246 nan 4.420 nan 0.000 0.216 5 P C 1.286 178.551 177.300 -0.059 0.000 1.157 5 P CA 1.084 64.162 63.100 -0.036 0.000 0.880 5 P CB 0.100 31.783 31.700 -0.028 0.000 0.791 6 L N -0.332 120.864 121.223 -0.045 0.000 2.131 6 L HA -0.169 4.171 4.340 0.000 0.000 0.210 6 L C 1.437 178.280 176.870 -0.044 0.000 1.092 6 L CA 2.163 56.971 54.840 -0.055 0.000 0.759 6 L CB -1.287 40.772 42.059 -0.000 0.000 0.903 6 L HN 0.029 nan 8.230 nan 0.000 0.435 7 D N -0.709 119.684 120.400 -0.012 0.000 2.091 7 D HA -0.129 4.511 4.640 0.000 0.000 0.199 7 D C 2.292 178.603 176.300 0.018 0.000 0.980 7 D CA 1.152 55.171 54.000 0.032 0.000 0.831 7 D CB -0.145 40.668 40.800 0.022 0.000 0.987 7 D HN 0.178 nan 8.370 nan 0.000 0.460 8 V N 2.062 121.960 119.914 -0.026 0.000 2.324 8 V HA -0.238 3.882 4.120 0.000 0.000 0.250 8 V C 2.488 178.527 176.094 -0.091 0.000 1.060 8 V CA 1.115 63.387 62.300 -0.046 0.000 1.042 8 V CB -0.332 31.462 31.823 -0.047 0.000 0.650 8 V HN 0.191 nan 8.190 nan 0.000 0.450 9 I N -0.176 120.298 120.570 -0.160 0.000 2.315 9 I HA -0.200 3.970 4.170 0.000 0.000 0.248 9 I C 2.396 178.313 176.117 -0.333 0.000 1.117 9 I CA 1.969 63.086 61.300 -0.305 0.000 1.404 9 I CB -1.448 36.250 38.000 -0.504 0.000 1.071 9 I HN 0.450 nan 8.210 nan 0.000 0.419 10 H N 1.683 120.573 119.070 -0.300 0.000 2.353 10 H HA -0.075 4.481 4.556 0.000 0.000 0.300 10 H C 2.278 177.600 175.328 -0.011 0.000 1.090 10 H CA 1.761 57.770 56.048 -0.066 0.000 1.327 10 H CB -0.018 29.779 29.762 0.059 0.000 1.383 10 H HN 0.117 nan 8.280 nan 0.000 0.508 11 R N -0.507 119.927 120.500 -0.111 0.000 2.237 11 R HA 0.023 4.363 4.340 0.000 0.000 0.219 11 R C 1.679 177.906 176.300 -0.122 0.000 1.080 11 R CA 1.076 57.098 56.100 -0.131 0.000 0.995 11 R CB 0.219 30.491 30.300 -0.046 0.000 0.875 11 R HN 0.185 nan 8.270 nan 0.000 0.462 12 S N 0.299 115.929 115.700 -0.116 0.000 2.575 12 S HA 0.163 4.633 4.470 0.000 0.000 0.215 12 S C 0.457 175.016 174.600 -0.069 0.000 0.966 12 S CA -0.221 57.928 58.200 -0.084 0.000 0.911 12 S CB 0.156 63.308 63.200 -0.080 0.000 0.780 12 S HN 0.168 nan 8.310 nan 0.000 0.514 13 L N 2.181 123.353 121.223 -0.084 0.000 2.514 13 L HA -0.005 4.335 4.340 0.000 0.000 0.280 13 L C 0.566 177.416 176.870 -0.034 0.000 1.223 13 L CA 0.395 55.216 54.840 -0.031 0.000 0.864 13 L CB -0.003 42.035 42.059 -0.034 0.000 1.118 13 L HN 0.216 nan 8.230 nan 0.000 0.494 14 D N 0.554 120.949 120.400 -0.009 0.000 3.059 14 D HA -0.196 4.444 4.640 0.000 0.000 0.220 14 D C -0.508 175.785 176.300 -0.012 0.000 1.169 14 D CA 1.371 55.366 54.000 -0.008 0.000 0.902 14 D CB -0.452 40.340 40.800 -0.013 0.000 1.116 14 D HN 0.465 nan 8.370 nan 0.000 0.417 15 K N -0.108 120.283 120.400 -0.015 0.000 2.395 15 K HA 0.419 4.739 4.320 0.000 0.000 0.247 15 K C -0.707 175.888 176.600 -0.007 0.000 0.973 15 K CA -1.006 55.273 56.287 -0.014 0.000 0.828 15 K CB 1.643 34.128 32.500 -0.024 0.000 1.272 15 K HN 0.002 nan 8.250 nan 0.000 0.439 16 D N 1.323 121.721 120.400 -0.003 0.000 2.390 16 D HA 0.232 4.872 4.640 0.000 0.000 0.249 16 D C -0.733 175.566 176.300 -0.001 0.000 1.144 16 D CA -0.355 53.648 54.000 0.004 0.000 0.880 16 D CB 0.759 41.563 40.800 0.008 0.000 1.182 16 D HN 0.276 nan 8.370 nan 0.000 0.451 17 V N 1.633 121.550 119.914 0.005 0.000 3.078 17 V HA 0.651 4.771 4.120 0.000 0.000 0.311 17 V C -1.344 174.758 176.094 0.013 0.000 1.138 17 V CA -1.239 61.061 62.300 -0.000 0.000 1.007 17 V CB 1.599 33.413 31.823 -0.014 0.000 1.045 17 V HN 0.550 nan 8.190 nan 0.000 0.432 18 L N 3.223 124.451 121.223 0.007 0.000 2.298 18 L HA 0.771 5.111 4.340 0.000 0.000 0.284 18 L C -0.684 176.192 176.870 0.009 0.000 1.013 18 L CA -0.169 54.679 54.840 0.014 0.000 0.824 18 L CB 1.454 43.515 42.059 0.004 0.000 1.221 18 L HN 0.638 nan 8.230 nan 0.000 0.418 19 V N 7.148 127.080 119.914 0.029 0.000 2.311 19 V HA 0.386 4.506 4.120 0.000 0.000 0.275 19 V C 0.391 176.482 176.094 -0.004 0.000 1.022 19 V CA -0.411 61.902 62.300 0.021 0.000 0.830 19 V CB 0.906 32.755 31.823 0.044 0.000 1.012 19 V HN 0.616 nan 8.190 nan 0.000 0.452 20 I N 6.197 126.750 120.570 -0.027 0.000 2.441 20 I HA 0.340 4.510 4.170 0.000 0.000 0.287 20 I C -0.003 176.075 176.117 -0.066 0.000 1.049 20 I CA 0.049 61.316 61.300 -0.056 0.000 1.381 20 I CB 0.859 38.843 38.000 -0.026 0.000 1.409 20 I HN 0.396 nan 8.210 nan 0.000 0.523 21 L N 5.773 126.916 121.223 -0.133 0.000 2.335 21 L HA 0.471 4.811 4.340 0.000 0.000 0.268 21 L C -0.163 176.735 176.870 0.047 0.000 1.016 21 L CA -1.122 53.665 54.840 -0.089 0.000 0.805 21 L CB 0.819 42.682 42.059 -0.327 0.000 1.311 21 L HN 0.395 nan 8.230 nan 0.000 0.456 22 K N 1.295 121.765 120.400 0.117 0.000 2.319 22 K HA 0.305 4.625 4.320 0.000 0.000 0.237 22 K C -0.239 176.472 176.600 0.186 0.000 1.113 22 K CA -0.068 56.295 56.287 0.126 0.000 1.072 22 K CB 0.311 32.861 32.500 0.084 0.000 1.734 22 K HN 0.338 nan 8.250 nan 0.000 0.429 23 K N -0.343 120.200 120.400 0.237 0.000 2.353 23 K HA 0.122 4.442 4.320 0.000 0.000 0.168 23 K C 0.703 177.386 176.600 0.139 0.000 1.921 23 K CA 0.628 57.015 56.287 0.167 0.000 1.081 23 K CB 1.650 34.224 32.500 0.123 0.000 1.821 23 K HN 0.533 nan 8.250 nan 0.000 0.527 24 G N 2.115 111.049 108.800 0.223 0.000 2.211 24 G HA2 -0.213 3.747 3.960 0.000 0.000 0.201 24 G HA3 -0.213 3.747 3.960 0.000 0.000 0.201 24 G C -0.048 174.984 174.900 0.220 0.000 0.997 24 G CA 0.222 45.410 45.100 0.148 0.000 0.652 24 G HN 0.178 nan 8.290 nan 0.000 0.500 25 F N 1.409 121.326 119.950 -0.056 0.000 2.572 25 F HA 0.957 5.484 4.527 0.000 0.000 0.342 25 F C -0.078 175.652 175.800 -0.117 0.000 1.064 25 F CA -2.021 55.918 58.000 -0.101 0.000 1.008 25 F CB 0.770 39.683 39.000 -0.144 0.000 1.303 25 F HN 0.422 nan 8.300 nan 0.000 0.492 26 E N -0.279 119.697 120.200 -0.372 0.000 2.454 26 E HA 0.584 4.934 4.350 0.000 0.000 0.279 26 E C -2.163 174.122 176.600 -0.525 0.000 1.029 26 E CA -0.859 55.276 56.400 -0.442 0.000 0.831 26 E CB 2.337 31.943 29.700 -0.157 0.000 1.405 26 E HN 0.499 nan 8.360 nan 0.000 0.463 27 F N 0.032 119.880 119.950 -0.169 0.000 2.532 27 F HA 0.559 5.086 4.527 0.000 0.000 0.321 27 F C 0.139 175.913 175.800 -0.042 0.000 1.089 27 F CA -0.778 57.173 58.000 -0.082 0.000 0.926 27 F CB 2.347 41.283 39.000 -0.105 0.000 1.168 27 F HN 0.098 nan 8.300 nan 0.000 0.459 28 R N 1.372 121.993 120.500 0.202 0.000 2.621 28 R HA 0.831 5.171 4.340 0.000 0.000 0.292 28 R C -0.525 175.850 176.300 0.124 0.000 0.969 28 R CA -0.972 55.197 56.100 0.115 0.000 0.887 28 R CB 2.212 32.555 30.300 0.073 0.000 1.180 28 R HN 0.910 nan 8.270 nan 0.000 0.450 29 G N 1.241 110.087 108.800 0.077 0.000 2.349 29 G HA2 0.155 4.115 3.960 0.000 0.000 0.294 29 G HA3 0.155 4.115 3.960 0.000 0.000 0.294 29 G C -1.829 173.091 174.900 0.034 0.000 1.380 29 G CA -0.940 44.198 45.100 0.063 0.000 0.811 29 G HN 0.432 nan 8.290 nan 0.000 0.519 30 R N 0.009 120.525 120.500 0.027 0.000 2.221 30 R HA 0.488 4.828 4.340 0.000 0.000 0.327 30 R C -0.421 175.886 176.300 0.011 0.000 1.033 30 R CA -0.698 55.412 56.100 0.016 0.000 0.887 30 R CB 0.832 31.142 30.300 0.016 0.000 1.057 30 R HN 0.450 nan 8.270 nan 0.000 0.455 31 L N 7.641 128.869 121.223 0.008 0.000 2.433 31 L HA 0.135 4.475 4.340 0.000 0.000 0.275 31 L C 0.505 177.394 176.870 0.032 0.000 1.128 31 L CA 0.660 55.510 54.840 0.017 0.000 0.875 31 L CB 0.595 42.659 42.059 0.008 0.000 1.171 31 L HN 0.787 nan 8.230 nan 0.000 0.463 32 I N 1.909 122.501 120.570 0.037 0.000 4.081 32 I HA 0.682 4.852 4.170 0.000 0.000 0.333 32 I C 0.482 176.628 176.117 0.049 0.000 1.413 32 I CA 0.006 61.328 61.300 0.036 0.000 1.110 32 I CB 0.139 38.148 38.000 0.015 0.000 1.082 32 I HN 0.617 nan 8.210 nan 0.000 0.402 33 G N 1.114 109.971 108.800 0.096 0.000 2.368 33 G HA2 0.519 4.479 3.960 0.000 0.000 0.293 33 G HA3 0.519 4.479 3.960 0.000 0.000 0.293 33 G C -1.810 173.208 174.900 0.196 0.000 1.467 33 G CA -0.274 44.873 45.100 0.079 0.000 0.804 33 G HN 0.435 nan 8.290 nan 0.000 0.535 34 Y N -1.267 119.033 120.300 -0.000 0.000 2.851 34 Y HA 0.711 5.261 4.550 0.000 0.000 0.359 34 Y C -1.566 174.334 175.900 -0.000 0.000 1.231 34 Y CA -0.814 57.286 58.100 -0.001 0.000 1.106 34 Y CB 0.768 39.231 38.460 0.004 0.000 1.409 34 Y HN 0.948 nan 8.280 nan 0.000 0.454 35 D N 0.255 120.747 120.400 0.153 0.000 2.652 35 D HA 0.332 4.972 4.640 0.000 0.000 0.285 35 D C 0.715 177.078 176.300 0.106 0.000 1.173 35 D CA -0.413 53.600 54.000 0.021 0.000 0.981 35 D CB 0.732 41.535 40.800 0.006 0.000 1.440 35 D HN 0.920 nan 8.370 nan 0.000 0.485 36 I N -2.383 118.136 120.570 -0.084 0.000 2.700 36 I HA -0.121 4.049 4.170 0.000 0.000 0.261 36 I C 0.799 176.812 176.117 -0.174 0.000 1.219 36 I CA 0.874 62.091 61.300 -0.138 0.000 1.463 36 I CB -0.572 37.280 38.000 -0.245 0.000 1.092 36 I HN 0.255 nan 8.210 nan 0.000 0.452 37 H N 1.528 120.630 119.070 0.053 0.000 2.547 37 H HA 0.238 4.794 4.556 0.000 0.000 0.266 37 H C 0.810 176.160 175.328 0.037 0.000 0.988 37 H CA 0.241 56.309 56.048 0.034 0.000 1.147 37 H CB 0.480 30.255 29.762 0.021 0.000 1.365 37 H HN 0.297 nan 8.280 nan 0.000 0.589 38 L N 0.293 121.596 121.223 0.133 0.000 4.406 38 L HA -0.229 4.111 4.340 0.000 0.000 0.406 38 L C -0.155 176.769 176.870 0.090 0.000 1.133 38 L CA 0.227 55.124 54.840 0.094 0.000 0.974 38 L CB -2.033 40.055 42.059 0.049 0.000 2.152 38 L HN 0.271 nan 8.230 nan 0.000 0.736 39 N N 0.390 119.161 118.700 0.119 0.000 2.518 39 N HA 0.651 5.391 4.740 0.000 0.000 0.266 39 N C 0.190 175.747 175.510 0.079 0.000 1.196 39 N CA 0.407 53.500 53.050 0.071 0.000 0.947 39 N CB 1.581 40.110 38.487 0.070 0.000 1.098 39 N HN 0.218 nan 8.380 nan 0.000 0.450 40 V N -1.530 118.399 119.914 0.025 0.000 3.040 40 V HA 0.702 4.822 4.120 0.000 0.000 0.312 40 V C -0.359 175.721 176.094 -0.023 0.000 1.115 40 V CA -0.931 61.391 62.300 0.037 0.000 0.998 40 V CB 1.909 33.738 31.823 0.009 0.000 1.042 40 V HN 0.217 nan 8.190 nan 0.000 0.433 41 V N 3.386 123.298 119.914 -0.003 0.000 2.448 41 V HA 0.592 4.712 4.120 0.000 0.000 0.295 41 V C -0.294 175.778 176.094 -0.037 0.000 1.025 41 V CA -0.365 61.911 62.300 -0.040 0.000 0.859 41 V CB 1.327 33.139 31.823 -0.019 0.000 0.988 41 V HN 0.802 nan 8.190 nan 0.000 0.431 42 L N 3.599 124.778 121.223 -0.074 0.000 2.342 42 L HA 0.936 5.276 4.340 0.000 0.000 0.271 42 L C 0.110 176.967 176.870 -0.021 0.000 1.008 42 L CA -0.730 54.083 54.840 -0.046 0.000 0.818 42 L CB 2.078 44.096 42.059 -0.068 0.000 1.296 42 L HN 0.715 nan 8.230 nan 0.000 0.427 43 A N 0.544 123.369 122.820 0.007 0.000 2.337 43 A HA 0.565 4.885 4.320 0.000 0.000 0.329 43 A C -0.560 177.050 177.584 0.044 0.000 1.146 43 A CA -0.404 51.647 52.037 0.023 0.000 0.800 43 A CB 0.691 19.702 19.000 0.018 0.000 1.220 43 A HN 0.877 nan 8.150 nan 0.000 0.472 44 D N -0.278 120.159 120.400 0.060 0.000 2.737 44 D HA -0.154 4.486 4.640 0.000 0.000 0.238 44 D C 0.372 176.733 176.300 0.101 0.000 1.157 44 D CA 1.449 55.492 54.000 0.073 0.000 0.694 44 D CB -1.331 39.498 40.800 0.049 0.000 1.021 44 D HN 1.015 nan 8.370 nan 0.000 0.420 45 A N 1.276 124.188 122.820 0.154 0.000 2.286 45 A HA 0.564 4.884 4.320 0.000 0.000 0.286 45 A C 0.632 178.409 177.584 0.322 0.000 1.097 45 A CA -0.374 51.796 52.037 0.223 0.000 0.821 45 A CB 0.881 19.996 19.000 0.193 0.000 1.076 45 A HN 0.276 nan 8.150 nan 0.000 0.490 46 E N 1.747 122.151 120.200 0.341 0.000 2.274 46 E HA 0.440 4.790 4.350 0.000 0.000 0.269 46 E C -1.024 175.748 176.600 0.286 0.000 0.891 46 E CA -0.631 55.935 56.400 0.276 0.000 0.784 46 E CB 1.233 31.010 29.700 0.128 0.000 1.225 46 E HN 0.677 nan 8.360 nan 0.000 0.412 47 M N 4.969 124.731 119.600 0.270 0.000 2.188 47 M HA 0.330 4.811 4.480 0.000 0.000 0.354 47 M C -1.361 174.904 176.300 -0.058 0.000 1.342 47 M CA -0.069 55.171 55.300 -0.100 0.000 1.117 47 M CB 0.351 32.967 32.600 0.027 0.000 1.670 47 M HN 0.650 nan 8.290 nan 0.000 0.466 48 I N 4.497 124.992 120.570 -0.124 0.000 2.474 48 I HA 0.362 4.532 4.170 0.000 0.000 0.294 48 I C -0.666 175.468 176.117 0.028 0.000 1.005 48 I CA -0.645 60.637 61.300 -0.030 0.000 1.113 48 I CB 2.103 40.086 38.000 -0.028 0.000 1.289 48 I HN 0.654 nan 8.210 nan 0.000 0.436 49 Q N 5.303 125.128 119.800 0.042 0.000 2.275 49 Q HA 0.242 4.582 4.340 0.000 0.000 0.266 49 Q C -1.179 174.838 176.000 0.028 0.000 1.002 49 Q CA -0.432 55.408 55.803 0.061 0.000 0.761 49 Q CB 1.235 29.992 28.738 0.031 0.000 1.255 49 Q HN 0.626 nan 8.270 nan 0.000 0.446 50 D N 3.476 123.895 120.400 0.032 0.000 2.837 50 D HA -0.207 4.433 4.640 0.000 0.000 0.230 50 D C 0.659 176.965 176.300 0.011 0.000 1.152 50 D CA 2.014 56.024 54.000 0.017 0.000 0.736 50 D CB -1.195 39.609 40.800 0.007 0.000 1.084 50 D HN 1.119 nan 8.370 nan 0.000 0.429 51 G N -0.384 108.423 108.800 0.012 0.000 2.195 51 G HA2 -0.291 3.669 3.960 0.000 0.000 0.246 51 G HA3 -0.291 3.669 3.960 0.000 0.000 0.246 51 G C -0.005 174.899 174.900 0.006 0.000 0.984 51 G CA 0.549 45.653 45.100 0.007 0.000 0.633 51 G HN 0.700 nan 8.290 nan 0.000 0.525 52 E N 0.195 120.398 120.200 0.006 0.000 2.266 52 E HA 0.675 5.025 4.350 0.000 0.000 0.268 52 E C -0.182 176.421 176.600 0.005 0.000 0.879 52 E CA -1.143 55.259 56.400 0.004 0.000 0.762 52 E CB 2.619 32.320 29.700 0.001 0.000 1.199 52 E HN 0.188 nan 8.360 nan 0.000 0.422 53 V N 2.378 122.295 119.914 0.005 0.000 2.763 53 V HA -0.010 4.110 4.120 0.000 0.000 0.306 53 V C 1.107 177.201 176.094 0.000 0.000 1.059 53 V CA 0.430 62.734 62.300 0.006 0.000 1.138 53 V CB 0.974 32.802 31.823 0.007 0.000 0.940 53 V HN 0.765 nan 8.190 nan 0.000 0.489 54 V N 0.533 120.448 119.914 0.002 0.000 3.480 54 V HA 0.484 4.604 4.120 0.000 0.000 0.263 54 V C 0.346 176.426 176.094 -0.024 0.000 1.442 54 V CA 0.176 62.473 62.300 -0.005 0.000 1.053 54 V CB -0.151 31.675 31.823 0.005 0.000 0.846 54 V HN 0.798 nan 8.190 nan 0.000 0.440 55 K N 0.132 120.510 120.400 -0.037 0.000 2.555 55 K HA 0.753 5.073 4.320 0.000 0.000 0.279 55 K C -1.398 175.066 176.600 -0.226 0.000 0.986 55 K CA -0.733 55.458 56.287 -0.160 0.000 0.880 55 K CB 2.970 35.354 32.500 -0.194 0.000 1.474 55 K HN 0.096 nan 8.250 nan 0.000 0.433 56 R N 0.944 121.197 120.500 -0.412 0.000 2.744 56 R HA 0.549 4.889 4.340 0.000 0.000 0.279 56 R C -1.881 174.130 176.300 -0.483 0.000 0.977 56 R CA -0.550 55.386 56.100 -0.273 0.000 0.906 56 R CB 1.127 31.360 30.300 -0.111 0.000 1.197 56 R HN 0.563 nan 8.270 nan 0.000 0.463 57 Y N 0.328 120.675 120.300 0.078 0.000 2.470 57 Y HA 0.339 4.889 4.550 0.000 0.000 0.341 57 Y C 1.076 176.995 175.900 0.032 0.000 1.021 57 Y CA -0.794 57.339 58.100 0.054 0.000 1.025 57 Y CB 2.525 41.016 38.460 0.052 0.000 1.266 57 Y HN 0.769 nan 8.280 nan 0.000 0.448 58 G N 1.414 110.316 108.800 0.169 0.000 2.404 58 G HA2 -0.058 3.902 3.960 0.000 0.000 0.215 58 G HA3 -0.058 3.902 3.960 0.000 0.000 0.215 58 G C 0.029 174.980 174.900 0.084 0.000 1.174 58 G CA 0.603 45.761 45.100 0.098 0.000 0.780 58 G HN 0.402 nan 8.290 nan 0.000 0.537 59 K N -0.792 119.657 120.400 0.082 0.000 2.525 59 K HA 0.617 4.937 4.320 0.000 0.000 0.254 59 K C -2.158 174.426 176.600 -0.027 0.000 0.934 59 K CA -0.770 55.530 56.287 0.022 0.000 0.802 59 K CB 2.166 34.672 32.500 0.009 0.000 1.295 59 K HN 0.089 nan 8.250 nan 0.000 0.433 60 I N 3.125 123.626 120.570 -0.115 0.000 2.752 60 I HA 0.370 4.540 4.170 0.000 0.000 0.295 60 I C -1.628 174.345 176.117 -0.240 0.000 1.219 60 I CA -0.912 60.239 61.300 -0.248 0.000 1.030 60 I CB 2.131 39.815 38.000 -0.527 0.000 1.259 60 I HN 0.328 nan 8.210 nan 0.000 0.423 61 V N 7.905 127.688 119.914 -0.218 0.000 2.347 61 V HA 0.441 4.561 4.120 0.000 0.000 0.280 61 V C 0.026 175.991 176.094 -0.213 0.000 1.021 61 V CA -0.355 61.844 62.300 -0.168 0.000 0.847 61 V CB 1.243 33.006 31.823 -0.100 0.000 0.990 61 V HN 0.427 nan 8.190 nan 0.000 0.444 62 I N 5.377 125.815 120.570 -0.220 0.000 2.321 62 I HA 0.445 4.615 4.170 0.000 0.000 0.291 62 I C 0.603 176.661 176.117 -0.099 0.000 0.998 62 I CA -0.523 60.646 61.300 -0.218 0.000 1.227 62 I CB 1.091 38.913 38.000 -0.296 0.000 1.368 62 I HN 0.466 nan 8.210 nan 0.000 0.466 63 R N 3.989 124.449 120.500 -0.065 0.000 2.401 63 R HA 0.118 4.458 4.340 0.000 0.000 0.299 63 R C 1.382 177.679 176.300 -0.006 0.000 1.064 63 R CA 0.046 56.131 56.100 -0.025 0.000 1.000 63 R CB 0.787 31.075 30.300 -0.021 0.000 0.973 63 R HN 0.921 nan 8.270 nan 0.000 0.438 64 G N 2.170 110.980 108.800 0.017 0.000 2.450 64 G HA2 -0.328 3.632 3.960 0.000 0.000 0.220 64 G HA3 -0.328 3.632 3.960 0.000 0.000 0.220 64 G C 0.980 175.895 174.900 0.025 0.000 1.130 64 G CA 0.867 45.985 45.100 0.029 0.000 0.760 64 G HN 0.702 nan 8.290 nan 0.000 0.557 65 D N 0.405 120.816 120.400 0.019 0.000 2.311 65 D HA -0.072 4.568 4.640 0.000 0.000 0.212 65 D C 1.911 178.226 176.300 0.025 0.000 0.972 65 D CA 0.838 54.849 54.000 0.018 0.000 0.887 65 D CB -0.060 40.743 40.800 0.005 0.000 0.915 65 D HN 0.276 nan 8.370 nan 0.000 0.497 66 N N -0.520 118.197 118.700 0.028 0.000 2.236 66 N HA 0.028 4.768 4.740 0.000 0.000 0.196 66 N C -0.456 175.075 175.510 0.035 0.000 1.114 66 N CA 0.014 53.090 53.050 0.043 0.000 0.859 66 N CB 1.265 39.789 38.487 0.062 0.000 0.982 66 N HN 0.061 nan 8.380 nan 0.000 0.493 67 V N 2.232 122.158 119.914 0.021 0.000 2.498 67 V HA 0.072 4.192 4.120 0.000 0.000 0.279 67 V C 1.338 177.439 176.094 0.011 0.000 1.048 67 V CA -0.250 62.056 62.300 0.010 0.000 0.967 67 V CB 1.850 33.675 31.823 0.003 0.000 0.988 67 V HN 0.052 nan 8.190 nan 0.000 0.473 68 L N 5.174 126.401 121.223 0.007 0.000 2.168 68 L HA 0.624 4.964 4.340 0.000 0.000 0.203 68 L C 0.746 177.617 176.870 0.002 0.000 1.078 68 L CA 1.735 56.580 54.840 0.009 0.000 0.780 68 L CB 0.044 42.109 42.059 0.011 0.000 0.939 68 L HN 0.786 nan 8.230 nan 0.000 0.451 69 A N -1.138 121.679 122.820 -0.005 0.000 2.601 69 A HA 0.652 4.972 4.320 0.000 0.000 0.291 69 A C -1.527 176.048 177.584 -0.014 0.000 1.075 69 A CA -0.489 51.542 52.037 -0.009 0.000 0.671 69 A CB 0.784 19.780 19.000 -0.007 0.000 1.277 69 A HN 0.019 nan 8.150 nan 0.000 0.417 70 I N 0.807 121.365 120.570 -0.020 0.000 2.569 70 I HA 0.557 4.727 4.170 0.000 0.000 0.290 70 I C -0.237 175.865 176.117 -0.026 0.000 1.088 70 I CA -0.497 60.789 61.300 -0.024 0.000 1.047 70 I CB 2.243 40.220 38.000 -0.038 0.000 1.237 70 I HN 0.523 nan 8.210 nan 0.000 0.421 71 S N 6.200 121.887 115.700 -0.021 0.000 2.532 71 S HA 0.529 4.999 4.470 0.000 0.000 0.299 71 S C -2.155 172.433 174.600 -0.020 0.000 1.105 71 S CA -1.514 56.674 58.200 -0.019 0.000 1.018 71 S CB 1.920 65.112 63.200 -0.013 0.000 1.021 71 S HN 0.291 nan 8.310 nan 0.000 0.483 72 P HA 0.074 nan 4.420 nan 0.000 0.214 72 P C -0.006 177.285 177.300 -0.015 0.000 1.162 72 P CA 1.018 64.104 63.100 -0.024 0.000 0.874 72 P CB -0.095 31.588 31.700 -0.029 0.000 0.784 73 T N 0.000 114.547 114.554 -0.012 0.000 0.000 73 T HA 0.000 4.350 4.350 0.000 0.000 0.000 73 T CA 0.000 62.095 62.100 -0.008 0.000 0.000 73 T CB 0.000 68.866 68.868 -0.004 0.000 0.000 73 T HN 0.000 nan 8.240 nan 0.000 0.000