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 1syx_1_D DATA FIRST_RESID 25 DATA SEQUENCE DVMWEYKWEN TGDAELYGPF TSAQMQTWVS EGYFPDGVYC RKLDPPGGQF DATA SEQUENCE YNSKRIDFDL YT 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 25 D HA 0.000 nan 4.640 nan 0.000 0.175 25 D C 0.000 176.328 176.300 0.047 0.000 2.045 25 D CA 0.000 54.039 54.000 0.065 0.000 0.868 25 D CB 0.000 40.826 40.800 0.043 0.000 0.688 26 V N 1.901 121.855 119.914 0.067 0.000 2.864 26 V HA 0.631 4.751 4.120 0.000 0.000 0.314 26 V C -0.350 175.694 176.094 -0.083 0.000 1.073 26 V CA -0.608 61.664 62.300 -0.047 0.000 0.956 26 V CB 2.280 34.062 31.823 -0.067 0.000 1.023 26 V HN 0.493 nan 8.190 nan 0.000 0.435 27 M N 2.779 122.238 119.600 -0.236 0.000 2.393 27 M HA 0.602 5.082 4.480 0.000 0.000 0.316 27 M C -1.714 174.412 176.300 -0.290 0.000 1.087 27 M CA -0.024 55.196 55.300 -0.132 0.000 0.937 27 M CB 1.984 34.548 32.600 -0.060 0.000 1.668 27 M HN 0.598 nan 8.290 nan 0.000 0.438 28 W N 1.834 123.194 121.300 0.102 0.000 2.719 28 W HA 0.699 5.359 4.660 0.000 0.000 0.352 28 W C -0.465 176.155 176.519 0.169 0.000 1.085 28 W CA -0.299 57.140 57.345 0.158 0.000 1.187 28 W CB 1.088 30.702 29.460 0.257 0.000 1.417 28 W HN 0.583 nan 8.180 nan 0.000 0.557 29 E N 0.702 121.189 120.200 0.478 0.000 2.408 29 E HA 0.652 5.002 4.350 0.000 0.000 0.275 29 E C -1.786 175.140 176.600 0.544 0.000 0.935 29 E CA -1.097 55.534 56.400 0.385 0.000 0.775 29 E CB 2.688 32.483 29.700 0.159 0.000 1.277 29 E HN 0.491 nan 8.360 nan 0.000 0.455 30 Y N -0.661 119.840 120.300 0.334 0.000 2.625 30 Y HA 0.735 5.285 4.550 -0.000 0.000 0.338 30 Y C -1.675 174.292 175.900 0.112 0.000 1.123 30 Y CA -1.121 57.100 58.100 0.201 0.000 1.046 30 Y CB 1.689 40.119 38.460 -0.051 0.000 1.299 30 Y HN 0.534 nan 8.280 nan 0.000 0.464 31 K N 0.871 121.336 120.400 0.108 0.000 2.435 31 K HA 0.330 4.650 4.320 0.000 0.000 0.251 31 K C -1.015 175.672 176.600 0.146 0.000 0.954 31 K CA -0.589 55.716 56.287 0.030 0.000 0.820 31 K CB 1.820 34.252 32.500 -0.112 0.000 1.292 31 K HN 0.829 nan 8.250 nan 0.000 0.436 32 W N 1.087 122.564 121.300 0.296 0.000 2.584 32 W HA 0.062 4.723 4.660 0.001 0.000 0.264 32 W C 0.049 176.739 176.519 0.286 0.000 1.264 32 W CA 0.241 57.754 57.345 0.280 0.000 1.306 32 W CB 0.601 30.195 29.460 0.224 0.000 1.110 32 W HN 0.391 nan 8.180 nan 0.000 0.606 33 E N -0.161 120.253 120.200 0.356 0.000 2.317 33 E HA 0.090 4.441 4.350 0.000 0.000 0.270 33 E C -0.881 175.587 176.600 -0.222 0.000 0.885 33 E CA -0.723 55.759 56.400 0.136 0.000 0.760 33 E CB 1.470 31.223 29.700 0.087 0.000 1.227 33 E HN -0.108 nan 8.360 nan 0.000 0.434 34 N N 2.145 120.450 118.700 -0.659 0.000 3.303 34 N HA 0.036 4.776 4.740 0.000 0.000 0.304 34 N C -0.928 174.335 175.510 -0.412 0.000 1.302 34 N CA 0.038 52.595 53.050 -0.821 0.000 1.213 34 N CB 0.167 37.910 38.487 -1.240 0.000 1.481 34 N HN 0.415 nan 8.380 nan 0.000 0.546 35 T N -4.008 110.366 114.554 -0.301 0.000 2.916 35 T HA 0.399 4.750 4.350 0.000 0.000 0.292 35 T C 1.295 175.889 174.700 -0.177 0.000 1.064 35 T CA -0.797 61.191 62.100 -0.188 0.000 1.011 35 T CB 1.503 70.300 68.868 -0.119 0.000 1.152 35 T HN 0.010 nan 8.240 nan 0.000 0.510 36 G N -0.151 108.581 108.800 -0.115 0.000 2.534 36 G HA2 0.003 3.963 3.960 0.000 0.000 0.217 36 G HA3 0.003 3.963 3.960 0.000 0.000 0.217 36 G C 0.530 175.381 174.900 -0.082 0.000 1.128 36 G CA 0.586 45.633 45.100 -0.088 0.000 0.784 36 G HN 0.825 nan 8.290 nan 0.000 0.542 37 D N 0.514 120.868 120.400 -0.077 0.000 2.301 37 D HA 0.317 4.957 4.640 0.000 0.000 0.206 37 D C 1.623 177.883 176.300 -0.066 0.000 0.979 37 D CA 0.399 54.363 54.000 -0.060 0.000 0.874 37 D CB 0.125 40.900 40.800 -0.041 0.000 0.968 37 D HN 0.311 nan 8.370 nan 0.000 0.510 38 A N 1.288 124.060 122.820 -0.079 0.000 2.540 38 A HA -0.014 4.307 4.320 0.000 0.000 0.239 38 A C 0.596 178.118 177.584 -0.104 0.000 1.061 38 A CA 0.074 52.078 52.037 -0.056 0.000 0.758 38 A CB 0.207 19.179 19.000 -0.046 0.000 0.991 38 A HN -0.024 nan 8.150 nan 0.000 0.502 39 E N 1.122 121.265 120.200 -0.096 0.000 2.376 39 E HA 0.141 4.492 4.350 0.000 0.000 0.266 39 E C -0.586 175.724 176.600 -0.483 0.000 1.009 39 E CA 0.275 56.506 56.400 -0.282 0.000 0.902 39 E CB 0.647 30.156 29.700 -0.318 0.000 0.972 39 E HN 0.548 nan 8.360 nan 0.000 0.439 40 L N 3.921 124.844 121.223 -0.499 0.000 2.307 40 L HA 0.227 4.567 4.340 0.000 0.000 0.282 40 L C -0.683 175.790 176.870 -0.662 0.000 1.051 40 L CA -0.642 53.943 54.840 -0.426 0.000 0.804 40 L CB 0.548 42.501 42.059 -0.177 0.000 1.197 40 L HN 0.448 nan 8.230 nan 0.000 0.431 41 Y N 1.867 122.004 120.300 -0.271 0.000 2.342 41 Y HA 0.380 4.930 4.550 0.000 0.000 0.338 41 Y C 1.060 176.759 175.900 -0.335 0.000 0.965 41 Y CA -0.518 57.436 58.100 -0.243 0.000 1.159 41 Y CB 1.369 39.618 38.460 -0.351 0.000 1.157 41 Y HN 0.681 nan 8.280 nan 0.000 0.486 42 G N 4.501 113.147 108.800 -0.257 0.000 2.777 42 G HA2 -0.020 3.940 3.960 0.000 0.000 0.286 42 G HA3 -0.020 3.940 3.960 0.000 0.000 0.286 42 G C -2.411 172.027 174.900 -0.769 0.000 1.283 42 G CA -1.013 43.851 45.100 -0.392 0.000 1.060 42 G HN 0.427 nan 8.290 nan 0.000 0.641 43 P HA 0.133 nan 4.420 nan 0.000 0.262 43 P C -1.024 176.077 177.300 -0.333 0.000 1.199 43 P CA 0.573 63.501 63.100 -0.286 0.000 0.763 43 P CB 0.196 31.831 31.700 -0.110 0.000 0.790 44 F N 0.879 120.977 119.950 0.247 0.000 2.540 44 F HA 0.319 4.846 4.527 0.000 0.000 0.317 44 F C 1.271 177.205 175.800 0.223 0.000 1.104 44 F CA -0.839 57.298 58.000 0.229 0.000 0.913 44 F CB 1.211 40.407 39.000 0.327 0.000 1.170 44 F HN 0.157 nan 8.300 nan 0.000 0.450 45 T N -1.515 113.223 114.554 0.307 0.000 2.860 45 T HA 0.152 4.502 4.350 0.000 0.000 0.299 45 T C 1.106 175.955 174.700 0.249 0.000 1.045 45 T CA -0.312 61.932 62.100 0.240 0.000 1.071 45 T CB 0.973 69.908 68.868 0.111 0.000 0.985 45 T HN 0.538 nan 8.240 nan 0.000 0.537 46 S N 1.778 117.693 115.700 0.359 0.000 2.370 46 S HA -0.105 4.365 4.470 0.000 0.000 0.226 46 S C 2.513 177.118 174.600 0.007 0.000 1.033 46 S CA 1.085 59.462 58.200 0.294 0.000 1.011 46 S CB -0.997 62.524 63.200 0.535 0.000 0.852 46 S HN 0.939 nan 8.310 nan 0.000 0.457 47 A N 1.109 123.934 122.820 0.008 0.000 1.933 47 A HA -0.189 4.132 4.320 0.000 0.000 0.218 47 A C 2.142 179.564 177.584 -0.270 0.000 1.175 47 A CA 1.773 53.757 52.037 -0.087 0.000 0.628 47 A CB -0.710 18.260 19.000 -0.049 0.000 0.814 47 A HN 0.495 nan 8.150 nan 0.000 0.444 48 Q N -1.274 118.311 119.800 -0.359 0.000 2.050 48 Q HA -0.168 4.172 4.340 0.000 0.000 0.202 48 Q C 2.153 177.563 176.000 -0.984 0.000 0.980 48 Q CA 1.978 57.321 55.803 -0.766 0.000 0.840 48 Q CB -0.208 28.081 28.738 -0.749 0.000 0.898 48 Q HN 0.552 nan 8.270 nan 0.000 0.424 49 M N -0.117 119.075 119.600 -0.680 0.000 2.108 49 M HA -0.200 4.280 4.480 0.000 0.000 0.261 49 M C 2.198 178.086 176.300 -0.687 0.000 1.066 49 M CA 1.586 56.449 55.300 -0.729 0.000 1.107 49 M CB -1.085 30.663 32.600 -1.420 0.000 1.356 49 M HN 0.261 nan 8.290 nan 0.000 0.406 50 Q N 0.340 119.811 119.800 -0.549 0.000 2.084 50 Q HA -0.104 4.236 4.340 0.000 0.000 0.202 50 Q C 1.833 177.724 176.000 -0.182 0.000 0.978 50 Q CA 2.461 58.127 55.803 -0.227 0.000 0.844 50 Q CB -0.623 28.076 28.738 -0.064 0.000 0.898 50 Q HN 0.485 nan 8.270 nan 0.000 0.426 51 T N -0.226 114.160 114.554 -0.279 0.000 2.720 51 T HA -0.153 4.197 4.350 0.000 0.000 0.268 51 T C 1.004 175.626 174.700 -0.130 0.000 1.037 51 T CA 1.362 63.319 62.100 -0.240 0.000 1.144 51 T CB -0.359 68.287 68.868 -0.369 0.000 0.864 51 T HN 0.408 nan 8.240 nan 0.000 0.444 52 W N 0.872 122.008 121.300 -0.273 0.000 2.436 52 W HA 0.095 4.755 4.660 0.001 0.000 0.284 52 W C 2.287 178.551 176.519 -0.425 0.000 1.225 52 W CA -0.360 56.743 57.345 -0.404 0.000 1.271 52 W CB -1.360 27.640 29.460 -0.767 0.000 1.114 52 W HN 0.111 nan 8.180 nan 0.000 0.559 53 V N 0.947 120.828 119.914 -0.056 0.000 2.307 53 V HA -0.249 3.871 4.120 0.000 0.000 0.245 53 V C 2.412 178.510 176.094 0.008 0.000 1.045 53 V CA 2.445 64.765 62.300 0.034 0.000 1.024 53 V CB -1.267 30.631 31.823 0.126 0.000 0.651 53 V HN 0.241 nan 8.190 nan 0.000 0.449 54 S N -0.818 114.880 115.700 -0.002 0.000 2.607 54 S HA -0.039 4.431 4.470 0.000 0.000 0.224 54 S C 1.417 176.003 174.600 -0.023 0.000 0.969 54 S CA 1.007 59.203 58.200 -0.006 0.000 0.927 54 S CB -0.287 62.908 63.200 -0.008 0.000 0.772 54 S HN 0.731 nan 8.310 nan 0.000 0.533 55 E N 0.179 120.366 120.200 -0.022 0.000 2.489 55 E HA 0.297 4.647 4.350 0.000 0.000 0.204 55 E C 1.052 177.506 176.600 -0.245 0.000 1.006 55 E CA 0.190 56.544 56.400 -0.076 0.000 0.936 55 E CB 0.384 30.124 29.700 0.067 0.000 1.002 55 E HN 0.656 nan 8.360 nan 0.000 0.488 56 G N 0.893 109.583 108.800 -0.183 0.000 2.141 56 G HA2 -0.321 3.639 3.960 0.000 0.000 0.242 56 G HA3 -0.321 3.639 3.960 0.000 0.000 0.242 56 G C 0.429 175.174 174.900 -0.257 0.000 0.982 56 G CA 0.239 45.222 45.100 -0.194 0.000 0.662 56 G HN 0.350 nan 8.290 nan 0.000 0.527 57 Y N -0.860 119.272 120.300 -0.281 0.000 2.497 57 Y HA 0.273 4.823 4.550 -0.000 0.000 0.292 57 Y C 1.238 177.009 175.900 -0.215 0.000 1.137 57 Y CA 0.914 58.783 58.100 -0.385 0.000 1.285 57 Y CB 0.175 38.185 38.460 -0.750 0.000 0.991 57 Y HN 0.303 nan 8.280 nan 0.000 0.556 58 F N 0.317 120.340 119.950 0.122 0.000 2.530 58 F HA 0.350 4.877 4.527 0.000 0.000 0.318 58 F C -1.760 174.077 175.800 0.061 0.000 1.356 58 F CA -3.726 54.315 58.000 0.068 0.000 1.135 58 F CB 0.045 38.980 39.000 -0.109 0.000 1.315 58 F HN -0.096 nan 8.300 nan 0.000 0.549 59 P HA -0.130 nan 4.420 nan 0.000 0.223 59 P C 0.931 178.301 177.300 0.117 0.000 1.151 59 P CA 1.300 64.472 63.100 0.120 0.000 0.787 59 P CB 0.633 32.378 31.700 0.075 0.000 0.788 60 D N -0.557 119.937 120.400 0.156 0.000 2.398 60 D HA 0.191 4.831 4.640 0.000 0.000 0.210 60 D C 0.764 177.094 176.300 0.049 0.000 1.094 60 D CA 0.285 54.350 54.000 0.109 0.000 0.839 60 D CB 0.398 41.281 40.800 0.138 0.000 0.963 60 D HN 0.077 nan 8.370 nan 0.000 0.506 61 G N 0.460 109.295 108.800 0.059 0.000 2.755 61 G HA2 -0.117 3.843 3.960 0.000 0.000 0.686 61 G HA3 -0.117 3.843 3.960 0.000 0.000 0.686 61 G C -0.201 174.534 174.900 -0.276 0.000 1.427 61 G CA -0.258 44.791 45.100 -0.086 0.000 0.873 61 G HN 0.558 nan 8.290 nan 0.000 0.580 62 V N -1.388 118.213 119.914 -0.523 0.000 2.960 62 V HA 0.813 4.933 4.120 0.000 0.000 0.315 62 V C -0.182 175.648 176.094 -0.440 0.000 1.087 62 V CA -1.793 60.139 62.300 -0.613 0.000 0.982 62 V CB 1.859 32.998 31.823 -1.139 0.000 1.039 62 V HN 0.954 nan 8.190 nan 0.000 0.437 63 Y N 2.172 122.457 120.300 -0.026 0.000 2.452 63 Y HA 0.615 5.165 4.550 0.000 0.000 0.348 63 Y C 0.749 176.847 175.900 0.329 0.000 0.985 63 Y CA -0.172 58.002 58.100 0.123 0.000 1.214 63 Y CB 0.930 39.403 38.460 0.021 0.000 1.136 63 Y HN 1.060 nan 8.280 nan 0.000 0.523 64 C N 3.449 123.073 119.300 0.540 0.000 2.971 64 C HA 1.013 5.473 4.460 0.000 0.000 0.310 64 C C -0.787 174.519 174.990 0.526 0.000 1.285 64 C CA -1.222 58.150 59.018 0.591 0.000 1.593 64 C CB 2.182 30.196 27.740 0.455 0.000 2.076 64 C HN 1.026 nan 8.230 nan 0.000 0.472 65 R N 0.636 121.400 120.500 0.439 0.000 2.710 65 R HA 0.608 4.948 4.340 0.000 0.000 0.270 65 R C -1.416 174.881 176.300 -0.004 0.000 1.021 65 R CA -0.764 55.422 56.100 0.143 0.000 0.889 65 R CB 1.058 31.142 30.300 -0.360 0.000 1.243 65 R HN 0.793 nan 8.270 nan 0.000 0.464 66 K N 1.292 121.423 120.400 -0.448 0.000 2.380 66 K HA 0.106 4.426 4.320 0.000 0.000 0.267 66 K C 0.653 177.049 176.600 -0.339 0.000 0.990 66 K CA -0.301 55.564 56.287 -0.704 0.000 0.946 66 K CB 0.665 32.744 32.500 -0.701 0.000 0.937 66 K HN 0.463 nan 8.250 nan 0.000 0.491 67 L N 0.414 121.465 121.223 -0.287 0.000 2.313 67 L HA -0.029 4.311 4.340 0.000 0.000 0.214 67 L C 0.292 177.073 176.870 -0.148 0.000 1.119 67 L CA 0.851 55.589 54.840 -0.169 0.000 0.809 67 L CB -0.145 41.839 42.059 -0.124 0.000 0.933 67 L HN 0.741 nan 8.230 nan 0.000 0.449 68 D N -0.037 120.264 120.400 -0.165 0.000 2.629 68 D HA 0.319 4.959 4.640 0.000 0.000 0.250 68 D C -2.244 173.988 176.300 -0.113 0.000 1.126 68 D CA -1.575 52.354 54.000 -0.117 0.000 0.852 68 D CB 2.176 42.920 40.800 -0.093 0.000 1.335 68 D HN -0.142 nan 8.370 nan 0.000 0.518 69 P HA 0.247 nan 4.420 nan 0.000 0.277 69 P C -2.036 175.211 177.300 -0.089 0.000 1.271 69 P CA -1.093 61.962 63.100 -0.074 0.000 0.795 69 P CB 0.305 31.973 31.700 -0.054 0.000 1.101 70 P HA -0.110 nan 4.420 nan 0.000 0.225 70 P C 1.624 178.872 177.300 -0.087 0.000 1.148 70 P CA 1.309 64.362 63.100 -0.078 0.000 0.779 70 P CB -0.598 31.068 31.700 -0.056 0.000 0.780 71 G N 0.319 109.072 108.800 -0.078 0.000 2.597 71 G HA2 -0.142 3.818 3.960 0.000 0.000 0.222 71 G HA3 -0.142 3.818 3.960 0.000 0.000 0.222 71 G C 1.130 175.959 174.900 -0.119 0.000 1.135 71 G CA 1.519 46.572 45.100 -0.078 0.000 0.759 71 G HN 0.641 nan 8.290 nan 0.000 0.595 72 G N -0.835 107.860 108.800 -0.176 0.000 2.520 72 G HA2 0.121 4.081 3.960 0.000 0.000 0.248 72 G HA3 0.121 4.081 3.960 0.000 0.000 0.248 72 G C 0.133 174.824 174.900 -0.349 0.000 1.161 72 G CA 0.964 45.874 45.100 -0.318 0.000 0.946 72 G HN 2.055 nan 8.290 nan 0.000 0.565 73 Q N -1.550 117.988 119.800 -0.437 0.000 2.344 73 Q HA 0.099 4.439 4.340 0.000 0.000 0.269 73 Q C -1.091 174.544 176.000 -0.608 0.000 1.142 73 Q CA 0.827 56.387 55.803 -0.405 0.000 0.604 73 Q CB -1.757 26.791 28.738 -0.316 0.000 0.724 73 Q HN 1.382 nan 8.270 nan 0.000 0.319 74 F N 4.416 124.201 119.950 -0.274 0.000 2.384 74 F HA 0.667 5.194 4.527 0.001 0.000 0.338 74 F C 0.280 175.947 175.800 -0.222 0.000 1.103 74 F CA 0.020 57.943 58.000 -0.130 0.000 1.157 74 F CB 0.920 39.941 39.000 0.036 0.000 1.167 74 F HN 0.455 nan 8.300 nan 0.000 0.529 75 Y N 0.675 121.194 120.300 0.364 0.000 2.536 75 Y HA 0.239 4.789 4.550 0.000 0.000 0.347 75 Y C 0.147 176.158 175.900 0.185 0.000 1.000 75 Y CA -1.406 56.846 58.100 0.252 0.000 1.051 75 Y CB 1.272 39.820 38.460 0.146 0.000 1.259 75 Y HN 0.459 nan 8.280 nan 0.000 0.468 76 N N 1.099 119.941 118.700 0.237 0.000 2.452 76 N HA -0.061 4.679 4.740 0.000 0.000 0.266 76 N C 0.988 176.468 175.510 -0.050 0.000 1.209 76 N CA 0.572 53.564 53.050 -0.097 0.000 0.929 76 N CB 1.173 39.593 38.487 -0.111 0.000 1.063 76 N HN 0.861 nan 8.380 nan 0.000 0.472 77 S N 3.264 118.896 115.700 -0.113 0.000 2.469 77 S HA -0.148 4.322 4.470 0.000 0.000 0.238 77 S C 1.566 176.142 174.600 -0.040 0.000 0.998 77 S CA 0.852 59.017 58.200 -0.058 0.000 0.957 77 S CB 0.030 63.224 63.200 -0.009 0.000 0.764 77 S HN 0.565 nan 8.310 nan 0.000 0.514 78 K N 1.289 121.664 120.400 -0.043 0.000 2.283 78 K HA 0.126 4.447 4.320 0.000 0.000 0.202 78 K C 2.123 178.703 176.600 -0.034 0.000 1.048 78 K CA 0.812 57.092 56.287 -0.012 0.000 0.948 78 K CB -0.025 32.469 32.500 -0.010 0.000 0.742 78 K HN 0.401 nan 8.250 nan 0.000 0.458 79 R N -0.336 120.129 120.500 -0.058 0.000 2.334 79 R HA 0.243 4.584 4.340 0.000 0.000 0.216 79 R C -0.239 175.982 176.300 -0.132 0.000 0.905 79 R CA 0.059 56.117 56.100 -0.070 0.000 1.064 79 R CB 0.445 30.717 30.300 -0.046 0.000 1.046 79 R HN 0.109 nan 8.270 nan 0.000 0.508 80 I N 0.999 121.436 120.570 -0.222 0.000 2.354 80 I HA 0.126 4.297 4.170 0.000 0.000 0.292 80 I C -0.464 175.379 176.117 -0.456 0.000 0.989 80 I CA -0.779 60.285 61.300 -0.392 0.000 1.188 80 I CB 1.737 39.322 38.000 -0.691 0.000 1.342 80 I HN -0.196 nan 8.210 nan 0.000 0.457 81 D N 6.194 126.451 120.400 -0.240 0.000 2.456 81 D HA 0.202 4.842 4.640 0.000 0.000 0.219 81 D C 0.681 176.973 176.300 -0.014 0.000 1.126 81 D CA -0.303 53.633 54.000 -0.106 0.000 0.890 81 D CB 0.527 41.315 40.800 -0.021 0.000 1.025 81 D HN 0.300 nan 8.370 nan 0.000 0.511 82 F N 1.322 121.301 119.950 0.048 0.000 2.408 82 F HA -0.083 4.445 4.527 0.001 0.000 0.300 82 F C 2.011 177.928 175.800 0.194 0.000 1.090 82 F CA 0.508 58.539 58.000 0.052 0.000 1.427 82 F CB 0.054 38.937 39.000 -0.196 0.000 1.070 82 F HN 0.322 nan 8.300 nan 0.000 0.549 83 D N 0.193 120.749 120.400 0.259 0.000 2.269 83 D HA -0.082 4.558 4.640 0.000 0.000 0.208 83 D C 2.092 178.474 176.300 0.135 0.000 0.963 83 D CA 0.603 54.704 54.000 0.169 0.000 0.864 83 D CB -0.051 40.806 40.800 0.096 0.000 0.936 83 D HN 0.220 nan 8.370 nan 0.000 0.505 84 L N -0.390 120.900 121.223 0.111 0.000 2.456 84 L HA -0.102 4.238 4.340 0.000 0.000 0.224 84 L C 0.871 177.625 176.870 -0.194 0.000 1.148 84 L CA 0.701 55.486 54.840 -0.091 0.000 0.825 84 L CB -0.137 41.774 42.059 -0.246 0.000 0.937 84 L HN 0.260 nan 8.230 nan 0.000 0.450 85 Y N -1.299 119.088 120.300 0.146 0.000 2.444 85 Y HA 0.064 4.614 4.550 0.001 0.000 0.249 85 Y C 1.815 177.809 175.900 0.158 0.000 1.134 85 Y CA -0.380 57.834 58.100 0.190 0.000 1.261 85 Y CB 0.180 38.859 38.460 0.365 0.000 1.143 85 Y HN 0.088 nan 8.280 nan 0.000 0.523 86 T N 0.000 114.703 114.554 0.249 0.000 0.000 86 T HA 0.000 4.350 4.350 0.000 0.000 0.000 86 T CA 0.000 62.198 62.100 0.164 0.000 0.000 86 T CB 0.000 68.946 68.868 0.131 0.000 0.000 86 T HN 0.000 nan 8.240 nan 0.000 0.000