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 3eg2_1_A DATA FIRST_RESID 59 DATA SEQUENCE MENDPNLFVA LYDFVASGDN TLSITKGEKL RVLGYNHNGE WCEAQTKNGQ DATA SEQUENCE GWVPSQYITP VNS 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 59 M HA 0.000 nan 4.480 nan 0.000 0.227 59 M C 0.000 176.292 176.300 -0.013 0.000 1.140 59 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 59 M CB 0.000 32.595 32.600 -0.009 0.000 1.302 60 E N 2.103 122.297 120.200 -0.011 0.000 2.105 60 E HA 0.317 4.667 4.350 -0.001 0.000 0.285 60 E C -1.319 175.274 176.600 -0.010 0.000 1.055 60 E CA -0.180 56.213 56.400 -0.012 0.000 0.843 60 E CB 0.698 30.393 29.700 -0.009 0.000 1.067 60 E HN 0.574 nan 8.360 nan 0.000 0.398 61 N N 3.153 121.844 118.700 -0.014 0.000 2.459 61 N HA 0.163 4.903 4.740 -0.001 0.000 0.288 61 N C -0.958 174.549 175.510 -0.006 0.000 1.186 61 N CA -0.653 52.391 53.050 -0.009 0.000 0.917 61 N CB 1.015 39.493 38.487 -0.014 0.000 1.219 61 N HN 0.457 nan 8.380 nan 0.000 0.525 62 D N 1.231 121.634 120.400 0.005 0.000 2.583 62 D HA -0.007 4.632 4.640 -0.001 0.000 0.232 62 D C -1.363 174.945 176.300 0.012 0.000 1.128 62 D CA -0.506 53.502 54.000 0.014 0.000 0.859 62 D CB 0.385 41.201 40.800 0.027 0.000 1.169 62 D HN 0.244 nan 8.370 nan 0.000 0.481 63 P HA -0.110 nan 4.420 nan 0.000 0.225 63 P C 0.567 177.898 177.300 0.052 0.000 1.148 63 P CA 0.833 63.939 63.100 0.010 0.000 0.779 63 P CB 0.141 31.856 31.700 0.025 0.000 0.780 64 N N -1.062 117.705 118.700 0.112 0.000 2.251 64 N HA 0.042 4.782 4.740 -0.001 0.000 0.217 64 N C -0.102 175.613 175.510 0.342 0.000 1.124 64 N CA -0.221 52.987 53.050 0.263 0.000 0.843 64 N CB -0.524 38.052 38.487 0.149 0.000 1.024 64 N HN 0.082 nan 8.380 nan 0.000 0.501 65 L N 0.800 122.137 121.223 0.189 0.000 2.290 65 L HA 0.518 4.857 4.340 -0.001 0.000 0.284 65 L C -1.098 175.881 176.870 0.182 0.000 1.078 65 L CA -0.251 54.702 54.840 0.188 0.000 0.815 65 L CB 0.133 42.233 42.059 0.068 0.000 1.162 65 L HN -0.074 nan 8.230 nan 0.000 0.435 66 F N 3.594 123.545 119.950 0.003 0.000 2.631 66 F HA 0.709 5.231 4.527 -0.008 0.000 0.328 66 F C -0.269 175.536 175.800 0.009 0.000 1.067 66 F CA -0.680 57.325 58.000 0.010 0.000 0.969 66 F CB 2.080 41.089 39.000 0.015 0.000 1.332 66 F HN 0.224 nan 8.300 nan 0.000 0.490 67 V N 1.280 121.312 119.914 0.197 0.000 2.735 67 V HA 0.845 4.964 4.120 -0.001 0.000 0.310 67 V C -0.905 175.260 176.094 0.118 0.000 1.061 67 V CA -0.828 61.541 62.300 0.115 0.000 0.913 67 V CB 1.715 33.564 31.823 0.043 0.000 1.005 67 V HN 0.943 nan 8.190 nan 0.000 0.428 68 A N 5.702 128.580 122.820 0.098 0.000 2.409 68 A HA 0.520 4.840 4.320 -0.001 0.000 0.262 68 A C 0.644 178.239 177.584 0.018 0.000 1.113 68 A CA -0.166 51.933 52.037 0.104 0.000 0.790 68 A CB 0.346 19.429 19.000 0.138 0.000 1.046 68 A HN 0.983 nan 8.150 nan 0.000 0.496 69 L N 1.270 122.472 121.223 -0.035 0.000 2.307 69 L HA 0.129 4.468 4.340 -0.001 0.000 0.211 69 L C -0.346 176.131 176.870 -0.655 0.000 1.099 69 L CA 0.754 55.385 54.840 -0.348 0.000 0.816 69 L CB -0.279 41.530 42.059 -0.416 0.000 0.952 69 L HN 0.763 nan 8.230 nan 0.000 0.455 70 Y N -2.016 118.309 120.300 0.042 0.000 2.625 70 Y HA 0.302 4.865 4.550 0.020 0.000 0.338 70 Y C -0.407 175.608 175.900 0.192 0.000 1.123 70 Y CA -1.834 56.302 58.100 0.059 0.000 1.046 70 Y CB 0.722 39.144 38.460 -0.063 0.000 1.299 70 Y HN -0.209 nan 8.280 nan 0.000 0.464 71 D N 1.194 121.808 120.400 0.357 0.000 2.400 71 D HA 0.173 4.812 4.640 -0.001 0.000 0.238 71 D C -1.127 175.472 176.300 0.498 0.000 1.157 71 D CA 0.723 54.918 54.000 0.324 0.000 0.889 71 D CB 0.651 41.577 40.800 0.210 0.000 1.199 71 D HN 0.377 nan 8.370 nan 0.000 0.436 72 F N 0.975 121.057 119.950 0.221 0.000 2.607 72 F HA 0.314 4.836 4.527 -0.009 0.000 0.322 72 F C -1.530 174.319 175.800 0.083 0.000 1.176 72 F CA -0.809 57.278 58.000 0.144 0.000 0.977 72 F CB 1.204 40.219 39.000 0.024 0.000 1.242 72 F HN 0.028 nan 8.300 nan 0.000 0.465 73 V N 6.460 126.077 119.914 -0.495 0.000 2.333 73 V HA 0.622 4.741 4.120 -0.001 0.000 0.274 73 V C 0.558 176.186 176.094 -0.777 0.000 1.028 73 V CA -0.618 61.411 62.300 -0.451 0.000 0.851 73 V CB 0.778 32.481 31.823 -0.201 0.000 1.000 73 V HN 1.046 nan 8.190 nan 0.000 0.456 74 A N 4.396 126.864 122.820 -0.586 0.000 2.584 74 A HA 0.208 4.528 4.320 -0.001 0.000 0.239 74 A C 1.002 178.438 177.584 -0.248 0.000 1.043 74 A CA 0.557 52.368 52.037 -0.377 0.000 0.756 74 A CB 0.023 18.965 19.000 -0.097 0.000 0.963 74 A HN 1.254 nan 8.150 nan 0.000 0.511 75 S N 3.498 119.100 115.700 -0.164 0.000 3.869 75 S HA 0.480 4.950 4.470 -0.001 0.000 0.241 75 S C 1.049 175.625 174.600 -0.039 0.000 1.363 75 S CA -0.095 58.057 58.200 -0.079 0.000 0.894 75 S CB -0.772 62.403 63.200 -0.040 0.000 1.519 75 S HN 2.262 nan 8.310 nan 0.000 0.470 76 G N 2.472 111.250 108.800 -0.038 0.000 2.462 76 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.803 76 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.803 76 G C -0.005 174.900 174.900 0.008 0.000 1.391 76 G CA 0.305 45.397 45.100 -0.013 0.000 0.893 76 G HN 0.913 nan 8.290 nan 0.000 0.508 77 D N -0.376 120.032 120.400 0.013 0.000 2.737 77 D HA -0.180 4.460 4.640 -0.001 0.000 0.243 77 D C 0.932 177.275 176.300 0.072 0.000 1.109 77 D CA 1.489 55.502 54.000 0.023 0.000 0.702 77 D CB -1.563 39.232 40.800 -0.008 0.000 1.068 77 D HN 1.098 nan 8.370 nan 0.000 0.432 78 N N -2.679 116.070 118.700 0.081 0.000 2.828 78 N HA -0.245 4.494 4.740 -0.001 0.000 0.248 78 N C 0.053 175.687 175.510 0.207 0.000 1.044 78 N CA 1.349 54.471 53.050 0.120 0.000 0.851 78 N CB -1.280 37.299 38.487 0.154 0.000 1.136 78 N HN 0.559 nan 8.380 nan 0.000 0.572 79 T N -1.343 113.330 114.554 0.198 0.000 2.918 79 T HA 0.604 4.954 4.350 -0.001 0.000 0.283 79 T C -0.100 174.737 174.700 0.229 0.000 1.001 79 T CA -0.888 61.389 62.100 0.296 0.000 1.041 79 T CB 2.378 71.428 68.868 0.303 0.000 1.028 79 T HN 0.194 nan 8.240 nan 0.000 0.511 80 L N 1.509 122.922 121.223 0.317 0.000 2.333 80 L HA 0.579 4.918 4.340 -0.001 0.000 0.280 80 L C -0.110 176.928 176.870 0.281 0.000 1.004 80 L CA -0.234 54.739 54.840 0.221 0.000 0.820 80 L CB 1.904 44.057 42.059 0.157 0.000 1.247 80 L HN 0.828 nan 8.230 nan 0.000 0.416 81 S N 5.750 121.529 115.700 0.132 0.000 2.548 81 S HA 0.682 5.152 4.470 -0.001 0.000 0.277 81 S C -0.241 174.456 174.600 0.162 0.000 1.315 81 S CA -0.323 57.932 58.200 0.093 0.000 1.050 81 S CB 0.274 63.473 63.200 -0.002 0.000 0.918 81 S HN 0.573 nan 8.310 nan 0.000 0.497 82 I N -0.553 120.149 120.570 0.220 0.000 2.865 82 I HA 0.654 4.824 4.170 -0.001 0.000 0.302 82 I C -0.640 175.588 176.117 0.185 0.000 1.140 82 I CA -0.716 60.704 61.300 0.200 0.000 1.021 82 I CB 2.415 40.550 38.000 0.225 0.000 1.233 82 I HN 0.278 nan 8.210 nan 0.000 0.427 83 T N 2.582 117.219 114.554 0.138 0.000 2.855 83 T HA 0.283 4.633 4.350 -0.001 0.000 0.281 83 T C -0.348 174.419 174.700 0.111 0.000 1.007 83 T CA -0.615 61.556 62.100 0.118 0.000 1.009 83 T CB 1.455 70.371 68.868 0.079 0.000 0.983 83 T HN 0.650 nan 8.240 nan 0.000 0.455 84 K N 1.412 121.874 120.400 0.104 0.000 2.491 84 K HA 0.217 4.537 4.320 -0.001 0.000 0.279 84 K C 1.274 177.893 176.600 0.031 0.000 1.026 84 K CA 1.243 57.565 56.287 0.058 0.000 1.070 84 K CB -0.345 32.173 32.500 0.029 0.000 0.887 84 K HN 0.908 nan 8.250 nan 0.000 0.481 85 G N 2.681 111.491 108.800 0.017 0.000 2.199 85 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.254 85 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.254 85 G C 0.012 174.931 174.900 0.033 0.000 0.982 85 G CA 0.419 45.528 45.100 0.015 0.000 0.632 85 G HN 0.737 nan 8.290 nan 0.000 0.529 86 E N 1.119 121.349 120.200 0.051 0.000 2.373 86 E HA 0.422 4.771 4.350 -0.001 0.000 0.267 86 E C 0.350 176.988 176.600 0.062 0.000 1.032 86 E CA -0.414 56.019 56.400 0.055 0.000 0.889 86 E CB 0.330 30.070 29.700 0.068 0.000 0.984 86 E HN 0.324 nan 8.360 nan 0.000 0.425 87 K N 3.915 124.348 120.400 0.055 0.000 2.249 87 K HA 0.265 4.584 4.320 -0.001 0.000 0.280 87 K C -0.585 176.055 176.600 0.067 0.000 1.033 87 K CA -0.617 55.709 56.287 0.065 0.000 0.946 87 K CB 0.724 33.253 32.500 0.049 0.000 1.005 87 K HN 0.343 nan 8.250 nan 0.000 0.469 88 L N 0.048 121.325 121.223 0.089 0.000 2.505 88 L HA 0.494 4.834 4.340 -0.001 0.000 0.266 88 L C -0.832 176.076 176.870 0.063 0.000 0.954 88 L CA -0.773 54.100 54.840 0.056 0.000 0.852 88 L CB 1.277 43.357 42.059 0.035 0.000 1.282 88 L HN 0.674 nan 8.230 nan 0.000 0.403 89 R N 2.482 122.992 120.500 0.017 0.000 2.202 89 R HA 0.635 4.975 4.340 -0.001 0.000 0.334 89 R C -1.199 175.049 176.300 -0.087 0.000 1.036 89 R CA -0.442 55.667 56.100 0.015 0.000 0.878 89 R CB 1.396 31.701 30.300 0.009 0.000 1.067 89 R HN 0.635 nan 8.270 nan 0.000 0.457 90 V N 7.219 127.044 119.914 -0.147 0.000 2.530 90 V HA 0.064 4.183 4.120 -0.001 0.000 0.282 90 V C 1.145 177.088 176.094 -0.252 0.000 1.048 90 V CA 0.054 62.147 62.300 -0.345 0.000 0.997 90 V CB 1.442 32.836 31.823 -0.716 0.000 0.987 90 V HN 0.865 nan 8.190 nan 0.000 0.477 91 L N 3.875 124.931 121.223 -0.278 0.000 2.537 91 L HA 0.499 4.839 4.340 -0.001 0.000 0.224 91 L C 0.976 177.700 176.870 -0.243 0.000 1.065 91 L CA 0.636 55.349 54.840 -0.212 0.000 0.860 91 L CB 0.417 42.366 42.059 -0.184 0.000 1.086 91 L HN 0.790 nan 8.230 nan 0.000 0.482 92 G N -1.558 107.029 108.800 -0.354 0.000 2.646 92 G HA2 0.509 4.469 3.960 -0.001 0.000 0.291 92 G HA3 0.509 4.469 3.960 -0.001 0.000 0.291 92 G C -2.191 172.506 174.900 -0.339 0.000 1.445 92 G CA -0.355 44.574 45.100 -0.284 0.000 0.814 92 G HN -0.201 nan 8.290 nan 0.000 0.495 93 Y N 0.709 121.074 120.300 0.108 0.000 2.485 93 Y HA 0.411 4.960 4.550 -0.002 0.000 0.345 93 Y C 0.861 176.962 175.900 0.335 0.000 0.998 93 Y CA -1.120 57.108 58.100 0.214 0.000 1.059 93 Y CB 2.063 40.595 38.460 0.120 0.000 1.234 93 Y HN 0.736 nan 8.280 nan 0.000 0.461 94 N N 0.507 119.570 118.700 0.605 0.000 2.263 94 N HA -0.107 4.633 4.740 -0.001 0.000 0.239 94 N C 0.971 176.654 175.510 0.288 0.000 1.317 94 N CA 0.323 53.599 53.050 0.377 0.000 0.909 94 N CB 0.032 38.615 38.487 0.161 0.000 1.171 94 N HN 0.968 nan 8.380 nan 0.000 0.492 95 H N 0.239 119.390 119.070 0.135 0.000 2.267 95 H HA -0.234 4.322 4.556 -0.001 0.000 0.291 95 H C 0.909 176.276 175.328 0.064 0.000 1.094 95 H CA 3.080 59.181 56.048 0.089 0.000 1.227 95 H CB -0.228 29.565 29.762 0.052 0.000 1.351 95 H HN 0.842 nan 8.280 nan 0.000 0.483 96 N N -0.806 117.971 118.700 0.129 0.000 2.230 96 N HA 0.122 4.862 4.740 -0.001 0.000 0.202 96 N C 1.173 176.672 175.510 -0.018 0.000 1.119 96 N CA 0.614 53.685 53.050 0.035 0.000 0.851 96 N CB 0.320 38.896 38.487 0.148 0.000 0.990 96 N HN 0.587 nan 8.380 nan 0.000 0.497 97 G N 0.230 109.040 108.800 0.016 0.000 2.187 97 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.261 97 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.261 97 G C 0.774 175.711 174.900 0.062 0.000 1.000 97 G CA 0.607 45.692 45.100 -0.024 0.000 0.718 97 G HN 0.394 nan 8.290 nan 0.000 0.519 98 E N -1.478 118.759 120.200 0.062 0.000 2.358 98 E HA 0.053 4.402 4.350 -0.001 0.000 0.195 98 E C 0.541 176.971 176.600 -0.284 0.000 1.010 98 E CA 0.508 56.859 56.400 -0.082 0.000 0.856 98 E CB 0.183 29.844 29.700 -0.065 0.000 0.795 98 E HN 0.729 nan 8.360 nan 0.000 0.504 99 W N -0.016 121.331 121.300 0.079 0.000 2.702 99 W HA 0.282 4.944 4.660 0.002 0.000 0.331 99 W C -0.609 176.129 176.519 0.364 0.000 1.049 99 W CA -0.636 56.769 57.345 0.099 0.000 1.230 99 W CB 1.314 30.666 29.460 -0.179 0.000 1.408 99 W HN -0.248 nan 8.180 nan 0.000 0.492 100 C N 2.466 122.079 119.300 0.522 0.000 2.379 100 C HA 0.363 4.823 4.460 -0.001 0.000 0.323 100 C C 0.124 175.197 174.990 0.138 0.000 1.262 100 C CA -0.878 58.273 59.018 0.222 0.000 1.581 100 C CB 0.915 28.566 27.740 -0.148 0.000 2.221 100 C HN 0.575 nan 8.230 nan 0.000 0.497 101 E N 1.948 121.993 120.200 -0.259 0.000 2.129 101 E HA 0.536 4.885 4.350 -0.001 0.000 0.283 101 E C -0.151 176.246 176.600 -0.338 0.000 1.080 101 E CA 0.285 56.348 56.400 -0.562 0.000 0.867 101 E CB 0.405 29.653 29.700 -0.753 0.000 1.056 101 E HN 0.834 nan 8.360 nan 0.000 0.404 102 A N 4.490 127.168 122.820 -0.236 0.000 2.384 102 A HA 0.642 4.962 4.320 -0.001 0.000 0.312 102 A C -1.175 176.334 177.584 -0.125 0.000 1.113 102 A CA -0.892 51.035 52.037 -0.183 0.000 0.779 102 A CB 1.229 20.140 19.000 -0.148 0.000 1.307 102 A HN 0.690 nan 8.150 nan 0.000 0.436 103 Q N 0.098 119.841 119.800 -0.095 0.000 2.340 103 Q HA 0.709 5.049 4.340 -0.001 0.000 0.268 103 Q C -0.487 175.497 176.000 -0.026 0.000 1.031 103 Q CA -0.483 55.284 55.803 -0.059 0.000 0.804 103 Q CB 1.843 30.544 28.738 -0.062 0.000 1.286 103 Q HN 0.828 nan 8.270 nan 0.000 0.448 104 T N -1.379 113.171 114.554 -0.008 0.000 2.693 104 T HA 0.382 4.731 4.350 -0.001 0.000 0.278 104 T C 0.540 175.246 174.700 0.010 0.000 0.994 104 T CA -0.538 61.568 62.100 0.011 0.000 1.033 104 T CB 0.985 69.870 68.868 0.029 0.000 1.342 104 T HN 0.767 nan 8.240 nan 0.000 0.538 105 K N 0.126 120.536 120.400 0.017 0.000 2.515 105 K HA 0.079 4.399 4.320 -0.001 0.000 0.196 105 K C 0.897 177.504 176.600 0.012 0.000 1.038 105 K CA 1.242 57.537 56.287 0.013 0.000 0.967 105 K CB -0.520 31.990 32.500 0.016 0.000 0.780 105 K HN 0.522 nan 8.250 nan 0.000 0.483 106 N N -0.073 118.636 118.700 0.016 0.000 2.250 106 N HA 0.167 4.906 4.740 -0.001 0.000 0.190 106 N C 0.142 175.657 175.510 0.009 0.000 1.116 106 N CA 0.217 53.276 53.050 0.014 0.000 0.881 106 N CB 1.581 40.081 38.487 0.022 0.000 1.006 106 N HN 0.367 nan 8.380 nan 0.000 0.491 107 G N -0.378 108.424 108.800 0.004 0.000 2.351 107 G HA2 0.090 4.049 3.960 -0.001 0.000 0.279 107 G HA3 0.090 4.049 3.960 -0.001 0.000 0.279 107 G C -2.046 172.843 174.900 -0.019 0.000 1.297 107 G CA -0.801 44.295 45.100 -0.007 0.000 0.886 107 G HN -0.039 nan 8.290 nan 0.000 0.493 108 Q N -0.732 119.047 119.800 -0.035 0.000 2.387 108 Q HA 0.684 5.023 4.340 -0.001 0.000 0.273 108 Q C -0.089 175.870 176.000 -0.068 0.000 1.089 108 Q CA -0.399 55.363 55.803 -0.069 0.000 0.824 108 Q CB 2.510 31.186 28.738 -0.103 0.000 1.367 108 Q HN 1.661 nan 8.270 nan 0.000 0.443 109 G N 0.325 109.063 108.800 -0.103 0.000 2.313 109 G HA2 0.218 4.177 3.960 -0.001 0.000 0.296 109 G HA3 0.218 4.177 3.960 -0.001 0.000 0.296 109 G C -2.248 172.629 174.900 -0.039 0.000 1.356 109 G CA -1.051 44.000 45.100 -0.082 0.000 0.833 109 G HN 0.486 nan 8.290 nan 0.000 0.552 110 W N 0.354 121.711 121.300 0.095 0.000 2.272 110 W HA 0.529 5.187 4.660 -0.004 0.000 0.318 110 W C 0.656 177.336 176.519 0.268 0.000 1.255 110 W CA -0.159 57.284 57.345 0.162 0.000 1.200 110 W CB 1.716 31.249 29.460 0.122 0.000 1.170 110 W HN 0.543 nan 8.180 nan 0.000 0.549 111 V N 1.503 121.698 119.914 0.469 0.000 3.007 111 V HA 0.680 4.800 4.120 -0.001 0.000 0.311 111 V C -2.784 173.138 176.094 -0.286 0.000 1.120 111 V CA -3.434 58.889 62.300 0.038 0.000 0.980 111 V CB 1.916 33.693 31.823 -0.078 0.000 1.033 111 V HN 0.295 nan 8.190 nan 0.000 0.429 112 P HA 0.379 nan 4.420 nan 0.000 0.287 112 P C 0.762 177.736 177.300 -0.543 0.000 1.281 112 P CA -0.000 62.321 63.100 -1.298 0.000 0.781 112 P CB 1.583 32.345 31.700 -1.564 0.000 0.903 113 S N 2.185 117.666 115.700 -0.365 0.000 2.400 113 S HA -0.230 4.240 4.470 -0.001 0.000 0.234 113 S C 1.687 176.283 174.600 -0.006 0.000 1.049 113 S CA 1.424 59.566 58.200 -0.097 0.000 1.039 113 S CB -0.566 62.617 63.200 -0.029 0.000 0.856 113 S HN 0.542 nan 8.310 nan 0.000 0.465 114 Q N -0.438 119.340 119.800 -0.037 0.000 2.439 114 Q HA -0.002 4.338 4.340 -0.001 0.000 0.211 114 Q C 0.928 177.031 176.000 0.171 0.000 0.978 114 Q CA 1.037 56.878 55.803 0.063 0.000 0.897 114 Q CB -0.306 28.450 28.738 0.030 0.000 0.956 114 Q HN 0.759 nan 8.270 nan 0.000 0.483 115 Y N -0.098 120.170 120.300 -0.053 0.000 2.457 115 Y HA 0.205 4.753 4.550 -0.004 0.000 0.263 115 Y C 1.190 177.166 175.900 0.127 0.000 1.164 115 Y CA -0.606 57.568 58.100 0.123 0.000 1.274 115 Y CB 0.658 39.104 38.460 -0.023 0.000 1.097 115 Y HN 0.036 nan 8.280 nan 0.000 0.523 116 I N -3.886 116.813 120.570 0.216 0.000 3.174 116 I HA 0.779 4.949 4.170 -0.001 0.000 0.313 116 I C -0.778 175.490 176.117 0.251 0.000 1.155 116 I CA -0.902 60.528 61.300 0.216 0.000 0.977 116 I CB 2.645 40.771 38.000 0.210 0.000 1.248 116 I HN -0.359 nan 8.210 nan 0.000 0.453 117 T N 2.031 116.743 114.554 0.264 0.000 2.932 117 T HA 0.578 4.928 4.350 -0.001 0.000 0.318 117 T C -2.957 171.652 174.700 -0.151 0.000 1.265 117 T CA -1.291 60.876 62.100 0.112 0.000 1.036 117 T CB 2.170 71.044 68.868 0.010 0.000 1.209 117 T HN 0.529 nan 8.240 nan 0.000 0.484 118 P HA 0.195 nan 4.420 nan 0.000 0.272 118 P C 0.642 177.709 177.300 -0.388 0.000 1.223 118 P CA -0.267 62.242 63.100 -0.986 0.000 0.784 118 P CB 0.616 31.803 31.700 -0.856 0.000 0.923 119 V N 0.742 120.485 119.914 -0.284 0.000 2.535 119 V HA -0.068 4.052 4.120 -0.001 0.000 0.246 119 V C 0.840 176.863 176.094 -0.118 0.000 1.045 119 V CA 1.330 63.549 62.300 -0.134 0.000 1.058 119 V CB -0.851 30.930 31.823 -0.071 0.000 0.689 119 V HN 0.583 nan 8.190 nan 0.000 0.461 120 N N 1.380 119.998 118.700 -0.136 0.000 2.492 120 N HA 0.251 4.991 4.740 -0.001 0.000 0.262 120 N C -0.048 175.410 175.510 -0.086 0.000 1.202 120 N CA 0.496 53.489 53.050 -0.094 0.000 0.926 120 N CB 0.983 39.418 38.487 -0.087 0.000 1.078 120 N HN 0.597 nan 8.380 nan 0.000 0.454 121 S N 0.000 115.664 115.700 -0.060 0.000 2.498 121 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 121 S CA 0.000 58.170 58.200 -0.049 0.000 1.107 121 S CB 0.000 63.171 63.200 -0.048 0.000 0.593 121 S HN 0.000 nan 8.310 nan 0.000 0.517