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 1n9s_1_B DATA FIRST_RESID 19 DATA SEQUENCE LKGLVNHRVG VKLKFNSTEY RGTLVSTDNY FNLQLNEAEE FVAGVSHGTL DATA SEQUENCE GEIFIRSNNV LYIRELPN 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 19 L HA 0.000 nan 4.340 nan 0.000 0.249 19 L C 0.000 176.809 176.870 -0.101 0.000 1.165 19 L CA 0.000 54.751 54.840 -0.148 0.000 0.813 19 L CB 0.000 41.898 42.059 -0.269 0.000 0.961 20 K N 0.820 121.176 120.400 -0.073 0.000 2.385 20 K HA -0.206 4.114 4.320 0.000 0.000 0.202 20 K C 1.450 178.040 176.600 -0.017 0.000 1.044 20 K CA 1.421 57.687 56.287 -0.035 0.000 0.933 20 K CB -0.431 32.055 32.500 -0.022 0.000 0.744 20 K HN 0.558 nan 8.250 nan 0.000 0.479 21 G N 0.626 109.401 108.800 -0.042 0.000 2.625 21 G HA2 -0.118 3.842 3.960 0.000 0.000 0.214 21 G HA3 -0.118 3.842 3.960 0.000 0.000 0.214 21 G C 1.207 176.048 174.900 -0.098 0.000 1.132 21 G CA 0.204 45.273 45.100 -0.051 0.000 0.782 21 G HN 0.174 nan 8.290 nan 0.000 0.538 22 L N 0.324 121.512 121.223 -0.058 0.000 2.638 22 L HA 0.221 4.561 4.340 0.000 0.000 0.232 22 L C 0.791 177.790 176.870 0.214 0.000 1.099 22 L CA -0.370 54.448 54.840 -0.035 0.000 0.883 22 L CB 0.422 42.441 42.059 -0.067 0.000 1.136 22 L HN -0.119 nan 8.230 nan 0.000 0.492 23 V N 1.662 121.657 119.914 0.136 0.000 2.953 23 V HA -0.158 3.962 4.120 0.000 0.000 0.304 23 V C 1.204 177.364 176.094 0.111 0.000 1.138 23 V CA 0.596 62.952 62.300 0.093 0.000 1.266 23 V CB 0.107 31.957 31.823 0.046 0.000 0.923 23 V HN 0.617 nan 8.190 nan 0.000 0.505 24 N N 0.964 119.677 118.700 0.020 0.000 2.681 24 N HA -0.200 4.540 4.740 0.000 0.000 0.250 24 N C -0.011 175.407 175.510 -0.154 0.000 1.133 24 N CA 1.163 54.177 53.050 -0.061 0.000 0.732 24 N CB -0.823 37.608 38.487 -0.094 0.000 1.107 24 N HN 0.904 nan 8.380 nan 0.000 0.559 25 H N -0.178 118.882 119.070 -0.016 0.000 2.525 25 H HA 0.407 4.963 4.556 0.000 0.000 0.340 25 H C 0.589 175.911 175.328 -0.010 0.000 1.168 25 H CA -0.543 55.497 56.048 -0.013 0.000 1.247 25 H CB 1.047 30.801 29.762 -0.014 0.000 1.568 25 H HN -0.015 nan 8.280 nan 0.000 0.536 26 R N 2.153 122.726 120.500 0.120 0.000 2.220 26 R HA 0.335 4.675 4.340 0.000 0.000 0.340 26 R C -0.940 175.401 176.300 0.068 0.000 1.076 26 R CA -0.413 55.727 56.100 0.066 0.000 0.920 26 R CB -0.236 30.088 30.300 0.040 0.000 1.062 26 R HN 0.471 nan 8.270 nan 0.000 0.469 27 V N 0.665 120.613 119.914 0.057 0.000 3.113 27 V HA 0.938 5.058 4.120 0.000 0.000 0.316 27 V C -0.146 175.973 176.094 0.042 0.000 1.125 27 V CA -0.815 61.513 62.300 0.046 0.000 1.026 27 V CB 2.022 33.877 31.823 0.052 0.000 1.080 27 V HN 0.693 nan 8.190 nan 0.000 0.444 28 G N 0.478 109.305 108.800 0.044 0.000 2.609 28 G HA2 0.612 4.572 3.960 0.000 0.000 0.308 28 G HA3 0.612 4.572 3.960 0.000 0.000 0.308 28 G C -1.269 173.678 174.900 0.078 0.000 1.369 28 G CA -0.617 44.505 45.100 0.037 0.000 0.958 28 G HN 0.975 nan 8.290 nan 0.000 0.499 29 V N 1.894 121.859 119.914 0.086 0.000 2.394 29 V HA 0.427 4.547 4.120 0.000 0.000 0.282 29 V C 0.201 176.268 176.094 -0.045 0.000 1.031 29 V CA -0.810 61.538 62.300 0.080 0.000 0.881 29 V CB 1.397 33.312 31.823 0.153 0.000 0.982 29 V HN 0.740 nan 8.190 nan 0.000 0.451 30 K N 5.057 125.328 120.400 -0.214 0.000 2.213 30 K HA 0.612 4.932 4.320 0.000 0.000 0.270 30 K C -0.743 175.624 176.600 -0.388 0.000 1.002 30 K CA -0.356 55.665 56.287 -0.444 0.000 0.868 30 K CB 0.860 32.743 32.500 -1.027 0.000 1.093 30 K HN 0.603 nan 8.250 nan 0.000 0.454 31 L N 4.581 125.595 121.223 -0.349 0.000 2.439 31 L HA 0.267 4.607 4.340 0.000 0.000 0.261 31 L C 1.131 177.693 176.870 -0.514 0.000 1.153 31 L CA -0.442 54.140 54.840 -0.431 0.000 0.808 31 L CB 0.826 42.621 42.059 -0.440 0.000 1.126 31 L HN 0.724 nan 8.230 nan 0.000 0.460 32 K N 1.016 121.013 120.400 -0.672 0.000 2.062 32 K HA -0.074 4.247 4.320 0.000 0.000 0.205 32 K C 1.515 177.915 176.600 -0.333 0.000 1.051 32 K CA 1.510 57.531 56.287 -0.444 0.000 0.941 32 K CB -0.159 32.169 32.500 -0.286 0.000 0.719 32 K HN 0.511 nan 8.250 nan 0.000 0.440 33 F N 0.255 120.179 119.950 -0.043 0.000 2.387 33 F HA 0.204 4.731 4.527 0.000 0.000 0.294 33 F C 1.473 177.251 175.800 -0.037 0.000 1.093 33 F CA 0.060 58.041 58.000 -0.032 0.000 1.420 33 F CB -0.268 38.723 39.000 -0.016 0.000 1.086 33 F HN -0.099 nan 8.300 nan 0.000 0.531 34 N N -0.374 118.376 118.700 0.083 0.000 2.184 34 N HA -0.000 4.740 4.740 0.000 0.000 0.206 34 N C 0.711 176.201 175.510 -0.032 0.000 1.151 34 N CA 0.827 53.908 53.050 0.052 0.000 0.878 34 N CB 0.855 39.380 38.487 0.064 0.000 1.014 34 N HN 0.184 nan 8.380 nan 0.000 0.512 35 S N -0.100 115.552 115.700 -0.080 0.000 3.490 35 S HA -0.156 4.314 4.470 0.000 0.000 0.301 35 S C -0.387 174.138 174.600 -0.124 0.000 1.233 35 S CA 0.949 59.093 58.200 -0.093 0.000 0.914 35 S CB -1.650 61.520 63.200 -0.049 0.000 1.047 35 S HN 0.345 nan 8.310 nan 0.000 0.602 36 T N 1.676 116.127 114.554 -0.172 0.000 2.807 36 T HA 0.546 4.896 4.350 0.000 0.000 0.279 36 T C -0.606 173.882 174.700 -0.353 0.000 0.993 36 T CA -0.508 61.450 62.100 -0.236 0.000 0.970 36 T CB 1.760 70.477 68.868 -0.252 0.000 0.950 36 T HN 0.434 nan 8.240 nan 0.000 0.441 37 E N 1.868 121.876 120.200 -0.319 0.000 2.207 37 E HA 0.412 4.762 4.350 0.000 0.000 0.270 37 E C -1.373 175.016 176.600 -0.351 0.000 0.927 37 E CA -0.783 55.439 56.400 -0.297 0.000 0.799 37 E CB 1.125 30.738 29.700 -0.144 0.000 1.172 37 E HN 0.606 nan 8.360 nan 0.000 0.404 38 Y N 2.330 122.660 120.300 0.050 0.000 2.342 38 Y HA 0.377 4.927 4.550 0.000 0.000 0.338 38 Y C 0.197 176.148 175.900 0.086 0.000 0.965 38 Y CA -0.832 57.321 58.100 0.088 0.000 1.159 38 Y CB 1.305 39.792 38.460 0.045 0.000 1.157 38 Y HN 0.226 nan 8.280 nan 0.000 0.486 39 R N 2.329 123.001 120.500 0.286 0.000 2.460 39 R HA 0.810 5.151 4.340 0.000 0.000 0.303 39 R C -0.119 176.286 176.300 0.175 0.000 0.968 39 R CA -0.753 55.449 56.100 0.170 0.000 0.889 39 R CB 1.788 32.148 30.300 0.101 0.000 1.123 39 R HN 0.911 nan 8.270 nan 0.000 0.455 40 G N 0.387 109.248 108.800 0.102 0.000 2.315 40 G HA2 0.056 4.016 3.960 0.000 0.000 0.294 40 G HA3 0.056 4.016 3.960 0.000 0.000 0.294 40 G C -1.301 173.623 174.900 0.041 0.000 1.300 40 G CA -0.849 44.295 45.100 0.072 0.000 0.843 40 G HN 0.364 nan 8.290 nan 0.000 0.527 41 T N 0.899 115.464 114.554 0.018 0.000 2.832 41 T HA 0.407 4.757 4.350 0.000 0.000 0.296 41 T C 0.127 174.822 174.700 -0.009 0.000 0.968 41 T CA -0.153 61.950 62.100 0.005 0.000 1.107 41 T CB 1.489 70.350 68.868 -0.011 0.000 0.916 41 T HN 0.708 nan 8.240 nan 0.000 0.517 42 L N 6.267 127.494 121.223 0.006 0.000 2.356 42 L HA 0.266 4.606 4.340 0.000 0.000 0.282 42 L C 1.030 177.887 176.870 -0.022 0.000 1.132 42 L CA 0.243 55.079 54.840 -0.007 0.000 0.923 42 L CB -0.618 41.452 42.059 0.018 0.000 1.278 42 L HN 0.567 nan 8.230 nan 0.000 0.436 43 V N 2.702 122.582 119.914 -0.057 0.000 2.216 43 V HA -0.097 4.023 4.120 0.000 0.000 0.243 43 V C 1.261 177.335 176.094 -0.033 0.000 1.044 43 V CA 1.815 64.082 62.300 -0.054 0.000 0.995 43 V CB -0.378 31.390 31.823 -0.092 0.000 0.633 43 V HN 0.940 nan 8.190 nan 0.000 0.446 44 S N -2.191 113.484 115.700 -0.042 0.000 2.685 44 S HA 0.761 5.231 4.470 0.000 0.000 0.282 44 S C -0.830 173.768 174.600 -0.004 0.000 1.159 44 S CA -0.491 57.705 58.200 -0.007 0.000 0.833 44 S CB 2.668 65.884 63.200 0.026 0.000 1.151 44 S HN 0.310 nan 8.310 nan 0.000 0.485 45 T N 1.027 115.587 114.554 0.009 0.000 3.128 45 T HA 0.536 4.886 4.350 0.000 0.000 0.363 45 T C -2.025 172.682 174.700 0.011 0.000 1.610 45 T CA -0.783 61.319 62.100 0.003 0.000 1.126 45 T CB 1.364 70.204 68.868 -0.047 0.000 1.416 45 T HN 0.940 nan 8.240 nan 0.000 0.480 46 D N 0.006 120.429 120.400 0.037 0.000 2.497 46 D HA 0.381 5.021 4.640 0.000 0.000 0.243 46 D C -0.078 176.264 176.300 0.070 0.000 1.039 46 D CA -1.006 53.025 54.000 0.052 0.000 1.052 46 D CB 0.712 41.556 40.800 0.074 0.000 1.344 46 D HN 0.216 nan 8.370 nan 0.000 0.553 47 N N 0.273 119.032 118.700 0.097 0.000 3.085 47 N HA -0.018 4.723 4.740 0.000 0.000 0.313 47 N C -0.879 174.803 175.510 0.288 0.000 1.277 47 N CA 0.378 53.504 53.050 0.128 0.000 1.150 47 N CB -0.301 38.265 38.487 0.130 0.000 1.437 47 N HN 0.422 nan 8.380 nan 0.000 0.558 48 Y N -1.491 118.858 120.300 0.080 0.000 2.795 48 Y HA 0.148 4.698 4.550 0.000 0.000 0.274 48 Y C 0.094 176.160 175.900 0.275 0.000 1.035 48 Y CA -0.539 57.651 58.100 0.149 0.000 1.252 48 Y CB 0.226 38.748 38.460 0.102 0.000 1.399 48 Y HN 0.066 nan 8.280 nan 0.000 0.579 49 F N -0.182 119.838 119.950 0.116 0.000 2.840 49 F HA -0.314 4.213 4.527 0.000 0.000 0.310 49 F C 0.108 175.967 175.800 0.097 0.000 0.688 49 F CA 0.578 58.623 58.000 0.075 0.000 1.286 49 F CB -1.006 38.012 39.000 0.031 0.000 1.612 49 F HN 0.073 nan 8.300 nan 0.000 0.335 50 N N 1.774 120.634 118.700 0.266 0.000 2.529 50 N HA 0.641 5.382 4.740 0.000 0.000 0.278 50 N C -0.548 175.047 175.510 0.142 0.000 1.146 50 N CA 0.130 53.307 53.050 0.210 0.000 0.980 50 N CB 1.477 40.085 38.487 0.201 0.000 1.124 50 N HN 0.173 nan 8.380 nan 0.000 0.458 51 L N -0.681 120.612 121.223 0.117 0.000 2.434 51 L HA 0.500 4.840 4.340 0.000 0.000 0.260 51 L C -0.228 176.628 176.870 -0.023 0.000 0.983 51 L CA -0.875 53.995 54.840 0.049 0.000 0.820 51 L CB 1.347 43.421 42.059 0.024 0.000 1.361 51 L HN 0.375 nan 8.230 nan 0.000 0.410 52 Q N 1.368 121.093 119.800 -0.125 0.000 2.257 52 Q HA 0.708 5.048 4.340 0.000 0.000 0.255 52 Q C -1.766 174.057 176.000 -0.296 0.000 0.920 52 Q CA -0.728 54.805 55.803 -0.450 0.000 0.927 52 Q CB 1.916 30.292 28.738 -0.604 0.000 1.229 52 Q HN 0.748 nan 8.270 nan 0.000 0.433 53 L N 4.255 125.279 121.223 -0.332 0.000 2.385 53 L HA 0.471 4.811 4.340 0.000 0.000 0.273 53 L C -0.937 175.829 176.870 -0.174 0.000 0.990 53 L CA -0.384 54.351 54.840 -0.174 0.000 0.821 53 L CB 1.788 43.782 42.059 -0.107 0.000 1.279 53 L HN 0.641 nan 8.230 nan 0.000 0.412 54 N N 2.947 121.585 118.700 -0.103 0.000 2.430 54 N HA 0.276 5.016 4.740 0.000 0.000 0.298 54 N C -0.599 174.896 175.510 -0.024 0.000 1.130 54 N CA -0.109 52.896 53.050 -0.075 0.000 0.894 54 N CB 1.412 39.861 38.487 -0.063 0.000 1.209 54 N HN 0.658 nan 8.380 nan 0.000 0.503 55 E N -0.545 119.649 120.200 -0.009 0.000 2.297 55 E HA -0.215 4.135 4.350 0.000 0.000 0.228 55 E C -0.786 175.845 176.600 0.050 0.000 1.213 55 E CA 0.320 56.732 56.400 0.021 0.000 0.712 55 E CB -1.175 28.540 29.700 0.025 0.000 1.202 55 E HN 0.617 nan 8.360 nan 0.000 0.376 56 A N 1.603 124.450 122.820 0.044 0.000 2.440 56 A HA 0.305 4.625 4.320 0.000 0.000 0.251 56 A C 0.243 177.906 177.584 0.131 0.000 1.089 56 A CA 0.279 52.373 52.037 0.095 0.000 0.779 56 A CB 0.606 19.640 19.000 0.056 0.000 1.022 56 A HN 0.348 nan 8.150 nan 0.000 0.492 57 E N 1.020 121.348 120.200 0.213 0.000 2.293 57 E HA 0.383 4.733 4.350 0.000 0.000 0.270 57 E C -1.018 175.713 176.600 0.219 0.000 0.879 57 E CA -0.472 56.021 56.400 0.156 0.000 0.756 57 E CB 1.409 31.228 29.700 0.198 0.000 1.208 57 E HN 0.751 nan 8.360 nan 0.000 0.428 58 E N 3.828 124.036 120.200 0.013 0.000 2.166 58 E HA 0.323 4.673 4.350 0.000 0.000 0.275 58 E C -1.540 174.882 176.600 -0.296 0.000 0.941 58 E CA -0.561 55.840 56.400 0.001 0.000 0.784 58 E CB 0.721 30.471 29.700 0.083 0.000 1.115 58 E HN 0.278 nan 8.360 nan 0.000 0.399 59 F N 3.313 123.144 119.950 -0.198 0.000 2.477 59 F HA 0.333 4.860 4.527 0.000 0.000 0.335 59 F C -0.553 175.078 175.800 -0.282 0.000 1.130 59 F CA -0.762 57.131 58.000 -0.179 0.000 0.948 59 F CB 1.913 40.845 39.000 -0.113 0.000 1.154 59 F HN 0.166 nan 8.300 nan 0.000 0.439 60 V N 3.531 123.307 119.914 -0.229 0.000 2.350 60 V HA 0.579 4.699 4.120 0.000 0.000 0.285 60 V C 0.406 176.446 176.094 -0.090 0.000 1.014 60 V CA -0.742 61.386 62.300 -0.285 0.000 0.831 60 V CB 0.949 32.370 31.823 -0.670 0.000 1.000 60 V HN 1.005 nan 8.190 nan 0.000 0.433 61 A N 4.095 126.886 122.820 -0.048 0.000 2.832 61 A HA -0.012 4.308 4.320 0.000 0.000 0.280 61 A C 1.692 179.297 177.584 0.035 0.000 1.464 61 A CA 1.415 53.449 52.037 -0.004 0.000 0.804 61 A CB -1.556 17.447 19.000 0.005 0.000 1.020 61 A HN 2.598 nan 8.150 nan 0.000 0.563 62 G N -4.136 104.707 108.800 0.071 0.000 2.157 62 G HA2 0.084 4.044 3.960 0.000 0.000 0.239 62 G HA3 0.084 4.044 3.960 0.000 0.000 0.239 62 G C 0.227 175.279 174.900 0.253 0.000 0.982 62 G CA 0.409 45.590 45.100 0.135 0.000 0.650 62 G HN 1.831 nan 8.290 nan 0.000 0.527 63 V N 0.599 120.631 119.914 0.198 0.000 2.667 63 V HA 0.777 4.897 4.120 0.000 0.000 0.308 63 V C 0.766 176.867 176.094 0.011 0.000 1.048 63 V CA -0.125 62.271 62.300 0.161 0.000 0.928 63 V CB 1.826 33.737 31.823 0.146 0.000 1.004 63 V HN 0.591 nan 8.190 nan 0.000 0.444 64 S N 1.779 117.399 115.700 -0.133 0.000 2.499 64 S HA 0.278 4.748 4.470 0.000 0.000 0.275 64 S C 0.372 174.927 174.600 -0.074 0.000 1.257 64 S CA -0.279 57.640 58.200 -0.469 0.000 1.050 64 S CB -0.092 62.830 63.200 -0.463 0.000 0.937 64 S HN 0.841 nan 8.310 nan 0.000 0.490 65 H N 3.440 122.333 119.070 -0.295 0.000 2.486 65 H HA 0.375 4.931 4.556 0.000 0.000 0.284 65 H C 0.936 176.195 175.328 -0.116 0.000 1.103 65 H CA -0.150 55.810 56.048 -0.148 0.000 1.089 65 H CB 0.350 30.055 29.762 -0.095 0.000 1.603 65 H HN 0.976 nan 8.280 nan 0.000 0.557 66 G N 0.482 109.254 108.800 -0.048 0.000 2.440 66 G HA2 -0.172 3.788 3.960 0.000 0.000 0.684 66 G HA3 -0.172 3.788 3.960 0.000 0.000 0.684 66 G C -0.780 174.101 174.900 -0.031 0.000 1.309 66 G CA -1.018 44.063 45.100 -0.032 0.000 0.931 66 G HN 0.082 nan 8.290 nan 0.000 0.612 67 T N 1.408 115.959 114.554 -0.004 0.000 2.770 67 T HA 0.625 4.975 4.350 0.000 0.000 0.283 67 T C 0.636 175.353 174.700 0.029 0.000 0.988 67 T CA -0.390 61.718 62.100 0.015 0.000 0.957 67 T CB 1.028 69.903 68.868 0.013 0.000 0.930 67 T HN 0.601 nan 8.240 nan 0.000 0.443 68 L N 1.968 123.217 121.223 0.044 0.000 2.421 68 L HA 0.578 4.918 4.340 0.000 0.000 0.263 68 L C 1.647 178.530 176.870 0.023 0.000 1.122 68 L CA -0.709 54.151 54.840 0.033 0.000 0.804 68 L CB 0.516 42.592 42.059 0.030 0.000 1.150 68 L HN 0.776 nan 8.230 nan 0.000 0.457 69 G N 0.521 109.332 108.800 0.018 0.000 2.679 69 G HA2 0.003 3.963 3.960 0.000 0.000 0.185 69 G HA3 0.003 3.963 3.960 0.000 0.000 0.185 69 G C 0.077 174.976 174.900 -0.002 0.000 1.656 69 G CA -0.151 44.958 45.100 0.015 0.000 0.892 69 G HN 0.575 nan 8.290 nan 0.000 0.389 70 E N 0.780 120.979 120.200 -0.001 0.000 2.174 70 E HA 0.414 4.764 4.350 0.000 0.000 0.282 70 E C -0.439 176.125 176.600 -0.061 0.000 0.992 70 E CA -0.227 56.141 56.400 -0.053 0.000 0.803 70 E CB 1.767 31.464 29.700 -0.005 0.000 1.090 70 E HN 0.461 nan 8.360 nan 0.000 0.396 71 I N -0.331 120.128 120.570 -0.184 0.000 2.689 71 I HA 0.534 4.705 4.170 0.000 0.000 0.299 71 I C -1.288 174.670 176.117 -0.265 0.000 1.059 71 I CA -1.005 60.224 61.300 -0.119 0.000 1.055 71 I CB 1.460 39.375 38.000 -0.141 0.000 1.243 71 I HN 0.165 nan 8.210 nan 0.000 0.425 72 F N 6.013 125.934 119.950 -0.049 0.000 2.427 72 F HA 0.594 5.121 4.527 0.000 0.000 0.348 72 F C -0.006 175.774 175.800 -0.033 0.000 1.125 72 F CA -0.561 57.423 58.000 -0.026 0.000 0.989 72 F CB 1.575 40.568 39.000 -0.012 0.000 1.165 72 F HN 0.272 nan 8.300 nan 0.000 0.442 73 I N 3.971 124.600 120.570 0.098 0.000 2.437 73 I HA 0.406 4.577 4.170 0.000 0.000 0.298 73 I C 0.078 176.261 176.117 0.111 0.000 0.984 73 I CA -0.954 60.379 61.300 0.054 0.000 1.214 73 I CB 1.301 39.308 38.000 0.011 0.000 1.365 73 I HN 0.399 nan 8.210 nan 0.000 0.469 74 R N 3.738 124.303 120.500 0.107 0.000 2.265 74 R HA 0.363 4.703 4.340 0.000 0.000 0.319 74 R C 1.064 177.445 176.300 0.134 0.000 1.006 74 R CA 0.188 56.367 56.100 0.131 0.000 0.880 74 R CB 1.559 31.930 30.300 0.118 0.000 1.077 74 R HN 0.950 nan 8.270 nan 0.000 0.454 75 S N 3.724 119.527 115.700 0.171 0.000 2.390 75 S HA -0.327 4.143 4.470 0.000 0.000 0.234 75 S C 1.456 176.078 174.600 0.037 0.000 1.063 75 S CA 2.484 60.778 58.200 0.156 0.000 1.108 75 S CB -0.576 62.744 63.200 0.199 0.000 0.975 75 S HN 0.775 nan 8.310 nan 0.000 0.442 76 N N 1.402 120.133 118.700 0.051 0.000 2.184 76 N HA -0.135 4.606 4.740 0.000 0.000 0.190 76 N C 1.064 176.591 175.510 0.027 0.000 1.011 76 N CA 1.290 54.355 53.050 0.025 0.000 0.867 76 N CB -0.235 38.292 38.487 0.066 0.000 0.993 76 N HN 0.558 nan 8.380 nan 0.000 0.433 77 N N 0.576 119.309 118.700 0.055 0.000 2.515 77 N HA 0.002 4.742 4.740 0.000 0.000 0.185 77 N C -0.206 175.207 175.510 -0.162 0.000 1.109 77 N CA 0.311 53.364 53.050 0.004 0.000 0.903 77 N CB 0.350 38.899 38.487 0.102 0.000 0.969 77 N HN 0.035 nan 8.380 nan 0.000 0.450 78 V N 1.864 121.718 119.914 -0.099 0.000 2.509 78 V HA 0.097 4.217 4.120 0.000 0.000 0.284 78 V C 1.235 177.218 176.094 -0.185 0.000 1.047 78 V CA -0.446 61.783 62.300 -0.118 0.000 0.952 78 V CB 1.998 33.818 31.823 -0.005 0.000 0.988 78 V HN -0.011 nan 8.190 nan 0.000 0.469 79 L N 5.127 126.213 121.223 -0.229 0.000 2.185 79 L HA 0.355 4.695 4.340 0.000 0.000 0.198 79 L C 0.077 176.899 176.870 -0.080 0.000 1.079 79 L CA 1.336 56.043 54.840 -0.221 0.000 0.780 79 L CB 0.054 41.897 42.059 -0.360 0.000 0.955 79 L HN 0.790 nan 8.230 nan 0.000 0.462 80 Y N -2.018 118.262 120.300 -0.034 0.000 2.702 80 Y HA 0.632 5.182 4.550 0.000 0.000 0.336 80 Y C -1.501 174.432 175.900 0.055 0.000 1.203 80 Y CA -2.743 55.370 58.100 0.022 0.000 1.072 80 Y CB 0.002 38.462 38.460 -0.001 0.000 1.327 80 Y HN -0.054 nan 8.280 nan 0.000 0.456 81 I N 3.203 124.053 120.570 0.467 0.000 2.465 81 I HA 0.752 4.923 4.170 0.000 0.000 0.291 81 I C -0.744 175.478 176.117 0.175 0.000 1.014 81 I CA -1.065 60.412 61.300 0.296 0.000 1.093 81 I CB 2.217 40.334 38.000 0.196 0.000 1.267 81 I HN 0.785 nan 8.210 nan 0.000 0.431 82 R N 3.576 124.157 120.500 0.136 0.000 2.771 82 R HA 0.579 4.919 4.340 0.000 0.000 0.274 82 R C -0.972 175.337 176.300 0.014 0.000 0.987 82 R CA -0.962 55.156 56.100 0.030 0.000 0.908 82 R CB 1.952 32.252 30.300 -0.000 0.000 1.213 82 R HN 0.665 nan 8.270 nan 0.000 0.468 83 E N 3.174 123.359 120.200 -0.025 0.000 2.349 83 E HA 0.268 4.618 4.350 0.000 0.000 0.262 83 E C -1.045 175.547 176.600 -0.013 0.000 1.088 83 E CA -0.745 55.642 56.400 -0.023 0.000 0.899 83 E CB 1.016 30.673 29.700 -0.072 0.000 1.044 83 E HN 0.521 nan 8.360 nan 0.000 0.420 84 L N 3.431 124.657 121.223 0.005 0.000 2.333 84 L HA 0.316 4.656 4.340 0.000 0.000 0.280 84 L C -1.905 174.963 176.870 -0.004 0.000 1.004 84 L CA -2.367 52.466 54.840 -0.010 0.000 0.820 84 L CB 1.721 43.767 42.059 -0.021 0.000 1.247 84 L HN 0.524 nan 8.230 nan 0.000 0.416 85 P HA -0.142 nan 4.420 nan 0.000 0.258 85 P C -0.374 176.922 177.300 -0.007 0.000 1.249 85 P CA 0.762 63.855 63.100 -0.012 0.000 0.751 85 P CB -0.543 31.144 31.700 -0.022 0.000 0.994 86 N N 0.000 118.699 118.700 -0.002 0.000 0.000 86 N HA 0.000 4.740 4.740 0.000 0.000 0.000 86 N CA 0.000 53.052 53.050 0.003 0.000 0.000 86 N CB 0.000 38.490 38.487 0.005 0.000 0.000 86 N HN 0.000 nan 8.380 nan 0.000 0.000