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 3cck_1_A DATA FIRST_RESID 83 DATA SEQUENCE SScSEDWVGY QRKcYFISTV KRSWTSAQNA cSEHGATLAV IDSEKDMNFL DATA SEQUENCE KRYAGREEHW VGLKKEPGHP WKWSNGKEFN NWFNVTGSDK cVFLKNTEVS DATA SEQUENCE SMEcEKNLYW IcNKPYK 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 83 S HA 0.000 nan 4.470 nan 0.000 0.327 83 S C 0.000 174.566 174.600 -0.056 0.000 1.055 83 S CA 0.000 58.191 58.200 -0.016 0.000 1.107 83 S CB 0.000 63.182 63.200 -0.029 0.000 0.593 84 S N -0.724 114.890 115.700 -0.143 0.000 2.703 84 S HA 0.660 5.129 4.470 -0.002 0.000 0.273 84 S C -0.763 173.604 174.600 -0.389 0.000 1.178 84 S CA -0.730 57.295 58.200 -0.292 0.000 0.838 84 S CB 0.327 63.436 63.200 -0.152 0.000 1.178 84 S HN 1.004 nan 8.310 nan 0.000 0.494 85 c N 2.965 121.315 118.600 -0.418 0.000 2.700 85 c HA 0.696 5.265 4.570 -0.002 0.000 0.397 85 c C 1.743 175.774 174.090 -0.098 0.000 1.301 85 c CA 0.100 56.281 56.329 -0.247 0.000 2.219 85 c CB 0.140 42.610 42.510 -0.067 0.000 2.699 85 c HN 0.995 nan 8.230 nan 0.000 0.669 86 S N 1.059 116.699 115.700 -0.100 0.000 2.617 86 S HA 0.484 4.953 4.470 -0.002 0.000 0.259 86 S C 0.088 174.778 174.600 0.149 0.000 1.301 86 S CA 0.190 58.376 58.200 -0.024 0.000 0.984 86 S CB 0.262 63.393 63.200 -0.115 0.000 0.954 86 S HN 1.086 nan 8.310 nan 0.000 0.572 87 E N -0.194 120.089 120.200 0.138 0.000 2.502 87 E HA 0.123 4.472 4.350 -0.002 0.000 0.261 87 E C 0.537 177.322 176.600 0.308 0.000 0.974 87 E CA 0.413 56.916 56.400 0.173 0.000 0.936 87 E CB -0.914 28.856 29.700 0.116 0.000 0.926 87 E HN 0.700 nan 8.360 nan 0.000 0.459 88 D N -0.761 119.788 120.400 0.250 0.000 2.946 88 D HA -0.146 4.493 4.640 -0.002 0.000 0.202 88 D C -0.549 175.917 176.300 0.276 0.000 1.068 88 D CA 1.683 55.827 54.000 0.240 0.000 1.011 88 D CB -1.464 39.477 40.800 0.236 0.000 1.105 88 D HN 0.668 nan 8.370 nan 0.000 0.425 89 W N 0.171 121.581 121.300 0.184 0.000 2.509 89 W HA 0.583 5.241 4.660 -0.004 0.000 0.351 89 W C 0.308 176.910 176.519 0.138 0.000 1.107 89 W CA -0.581 56.894 57.345 0.217 0.000 1.264 89 W CB 1.038 30.593 29.460 0.159 0.000 1.312 89 W HN -0.320 nan 8.180 nan 0.000 0.608 90 V N 2.061 122.192 119.914 0.362 0.000 2.495 90 V HA 0.712 4.830 4.120 -0.002 0.000 0.298 90 V C 0.257 176.493 176.094 0.236 0.000 1.031 90 V CA -0.958 61.457 62.300 0.193 0.000 0.871 90 V CB 1.180 33.002 31.823 -0.002 0.000 0.988 90 V HN 0.651 nan 8.190 nan 0.000 0.432 91 G N 3.291 112.170 108.800 0.132 0.000 2.335 91 G HA2 0.566 4.525 3.960 -0.002 0.000 0.316 91 G HA3 0.566 4.525 3.960 -0.002 0.000 0.316 91 G C -1.604 173.392 174.900 0.159 0.000 1.129 91 G CA -0.242 44.950 45.100 0.153 0.000 0.899 91 G HN 0.599 nan 8.290 nan 0.000 0.448 92 Y N 1.738 122.042 120.300 0.007 0.000 2.442 92 Y HA 0.294 4.843 4.550 -0.002 0.000 0.330 92 Y C 0.224 176.093 175.900 -0.051 0.000 1.100 92 Y CA -0.865 57.103 58.100 -0.221 0.000 1.034 92 Y CB 1.706 39.576 38.460 -0.983 0.000 1.285 92 Y HN 0.613 nan 8.280 nan 0.000 0.440 93 Q N 6.044 125.440 119.800 -0.674 0.000 2.451 93 Q HA -0.282 4.057 4.340 -0.002 0.000 0.305 93 Q C 0.105 175.916 176.000 -0.315 0.000 1.345 93 Q CA 1.430 56.884 55.803 -0.581 0.000 0.854 93 Q CB -0.931 27.345 28.738 -0.770 0.000 1.162 93 Q HN 0.999 nan 8.270 nan 0.000 0.440 94 R N -1.987 118.332 120.500 -0.301 0.000 3.875 94 R HA -0.194 4.145 4.340 -0.002 0.000 0.321 94 R C -0.204 175.848 176.300 -0.414 0.000 1.196 94 R CA 1.459 57.169 56.100 -0.649 0.000 0.868 94 R CB -1.059 28.922 30.300 -0.531 0.000 1.333 94 R HN 0.340 nan 8.270 nan 0.000 0.522 95 K N 0.003 120.402 120.400 -0.002 0.000 2.435 95 K HA 0.497 4.816 4.320 -0.002 0.000 0.251 95 K C -0.510 176.256 176.600 0.277 0.000 0.954 95 K CA -0.717 55.617 56.287 0.079 0.000 0.820 95 K CB 2.582 34.991 32.500 -0.152 0.000 1.292 95 K HN -0.012 nan 8.250 nan 0.000 0.436 96 c N 1.985 120.704 118.600 0.198 0.000 2.329 96 c HA 0.532 5.100 4.570 -0.002 0.000 0.329 96 c C -0.709 173.616 174.090 0.392 0.000 1.275 96 c CA -0.798 55.724 56.329 0.323 0.000 1.726 96 c CB -0.698 41.936 42.510 0.206 0.000 2.291 96 c HN 0.624 nan 8.230 nan 0.000 0.514 97 Y N 1.224 121.833 120.300 0.514 0.000 2.509 97 Y HA 0.685 5.234 4.550 -0.001 0.000 0.341 97 Y C -0.290 175.751 175.900 0.236 0.000 1.038 97 Y CA -0.907 57.447 58.100 0.424 0.000 1.089 97 Y CB 1.324 39.928 38.460 0.240 0.000 1.241 97 Y HN 0.651 nan 8.280 nan 0.000 0.468 98 F N 3.681 123.587 119.950 -0.072 0.000 2.561 98 F HA 0.597 5.123 4.527 -0.001 0.000 0.313 98 F C -1.657 174.036 175.800 -0.178 0.000 1.126 98 F CA -1.127 56.535 58.000 -0.564 0.000 0.918 98 F CB 0.993 38.959 39.000 -1.724 0.000 1.199 98 F HN 0.456 nan 8.300 nan 0.000 0.444 99 I N 5.922 125.930 120.570 -0.937 0.000 2.354 99 I HA 0.385 4.554 4.170 -0.002 0.000 0.292 99 I C -0.118 175.263 176.117 -1.226 0.000 0.989 99 I CA -0.390 60.383 61.300 -0.878 0.000 1.188 99 I CB 1.296 38.708 38.000 -0.981 0.000 1.342 99 I HN 0.783 nan 8.210 nan 0.000 0.457 100 S N 3.430 118.539 115.700 -0.985 0.000 2.593 100 S HA 0.130 4.598 4.470 -0.002 0.000 0.269 100 S C 0.851 175.090 174.600 -0.602 0.000 1.334 100 S CA 0.151 57.750 58.200 -1.003 0.000 1.015 100 S CB 1.284 63.329 63.200 -1.925 0.000 0.912 100 S HN 0.762 nan 8.310 nan 0.000 0.541 101 T N -2.153 112.175 114.554 -0.376 0.000 3.054 101 T HA 0.395 4.744 4.350 -0.002 0.000 0.255 101 T C 0.356 175.099 174.700 0.072 0.000 1.035 101 T CA 0.196 62.190 62.100 -0.176 0.000 0.941 101 T CB -0.899 67.890 68.868 -0.132 0.000 1.026 101 T HN 1.269 nan 8.240 nan 0.000 0.533 102 V N -2.463 117.486 119.914 0.058 0.000 3.114 102 V HA 0.681 4.800 4.120 -0.002 0.000 0.308 102 V C -1.406 174.681 176.094 -0.012 0.000 1.168 102 V CA -1.626 60.721 62.300 0.079 0.000 1.015 102 V CB 2.187 34.084 31.823 0.122 0.000 1.050 102 V HN 0.077 nan 8.190 nan 0.000 0.433 103 K N 2.725 123.030 120.400 -0.158 0.000 2.183 103 K HA 0.767 5.086 4.320 -0.002 0.000 0.274 103 K C -0.776 175.925 176.600 0.167 0.000 1.009 103 K CA -0.785 55.398 56.287 -0.173 0.000 0.888 103 K CB 1.369 33.585 32.500 -0.472 0.000 1.078 103 K HN 0.609 nan 8.250 nan 0.000 0.459 104 R N 0.296 121.013 120.500 0.361 0.000 2.781 104 R HA 0.251 4.590 4.340 -0.002 0.000 0.269 104 R C -0.462 176.045 176.300 0.345 0.000 1.025 104 R CA -0.829 55.435 56.100 0.272 0.000 0.914 104 R CB 1.446 31.848 30.300 0.169 0.000 1.236 104 R HN 0.893 nan 8.270 nan 0.000 0.465 105 S N -0.688 115.129 115.700 0.195 0.000 2.580 105 S HA -0.015 4.454 4.470 -0.002 0.000 0.266 105 S C 1.056 175.600 174.600 -0.094 0.000 1.354 105 S CA -0.352 57.956 58.200 0.180 0.000 1.008 105 S CB 0.571 63.811 63.200 0.066 0.000 0.898 105 S HN 0.750 nan 8.310 nan 0.000 0.555 106 W N 1.906 122.778 121.300 -0.714 0.000 2.342 106 W HA -0.116 4.540 4.660 -0.006 0.000 0.297 106 W C 2.345 178.543 176.519 -0.535 0.000 1.213 106 W CA 2.018 58.694 57.345 -1.115 0.000 1.251 106 W CB -0.838 27.814 29.460 -1.347 0.000 1.136 106 W HN 0.786 nan 8.180 nan 0.000 0.526 107 T N -0.494 114.036 114.554 -0.039 0.000 2.737 107 T HA -0.181 4.168 4.350 -0.002 0.000 0.265 107 T C 1.894 176.461 174.700 -0.222 0.000 1.038 107 T CA 1.830 63.904 62.100 -0.043 0.000 1.144 107 T CB -0.628 68.257 68.868 0.028 0.000 0.866 107 T HN 0.050 nan 8.240 nan 0.000 0.434 108 S N 1.325 116.896 115.700 -0.216 0.000 2.368 108 S HA -0.035 4.434 4.470 -0.002 0.000 0.225 108 S C 2.550 176.855 174.600 -0.492 0.000 1.030 108 S CA 0.953 59.002 58.200 -0.251 0.000 0.999 108 S CB -0.517 62.590 63.200 -0.155 0.000 0.844 108 S HN 0.576 nan 8.310 nan 0.000 0.459 109 A N 1.357 123.739 122.820 -0.730 0.000 1.877 109 A HA -0.198 4.121 4.320 -0.002 0.000 0.216 109 A C 2.114 179.138 177.584 -0.933 0.000 1.186 109 A CA 1.987 53.232 52.037 -1.321 0.000 0.620 109 A CB -0.828 17.492 19.000 -1.134 0.000 0.822 109 A HN 0.452 nan 8.150 nan 0.000 0.443 110 Q N 0.558 119.901 119.800 -0.762 0.000 2.096 110 Q HA -0.180 4.159 4.340 -0.002 0.000 0.204 110 Q C 1.653 177.468 176.000 -0.308 0.000 0.982 110 Q CA 2.285 57.744 55.803 -0.575 0.000 0.850 110 Q CB -0.451 27.855 28.738 -0.720 0.000 0.901 110 Q HN 0.647 nan 8.270 nan 0.000 0.422 111 N N 0.060 118.595 118.700 -0.276 0.000 2.142 111 N HA -0.088 4.651 4.740 -0.002 0.000 0.186 111 N C 1.494 176.937 175.510 -0.112 0.000 1.023 111 N CA 1.506 54.462 53.050 -0.156 0.000 0.852 111 N CB -0.670 37.740 38.487 -0.129 0.000 0.998 111 N HN 0.417 nan 8.380 nan 0.000 0.424 112 A N 0.622 123.351 122.820 -0.152 0.000 1.902 112 A HA -0.149 4.170 4.320 -0.002 0.000 0.217 112 A C 2.617 180.313 177.584 0.185 0.000 1.181 112 A CA 1.357 53.412 52.037 0.030 0.000 0.623 112 A CB -1.051 17.977 19.000 0.046 0.000 0.818 112 A HN 0.437 nan 8.150 nan 0.000 0.443 113 c N -1.153 117.513 118.600 0.111 0.000 2.429 113 c HA -0.066 4.503 4.570 -0.002 0.000 0.277 113 c C 3.288 177.487 174.090 0.181 0.000 1.262 113 c CA 1.362 57.841 56.329 0.250 0.000 1.733 113 c CB -1.212 41.410 42.510 0.187 0.000 2.010 113 c HN 0.689 nan 8.230 nan 0.000 0.483 114 S N 0.447 116.176 115.700 0.049 0.000 2.399 114 S HA -0.181 4.288 4.470 -0.002 0.000 0.231 114 S C 1.689 176.272 174.600 -0.029 0.000 1.022 114 S CA 1.557 59.764 58.200 0.012 0.000 0.983 114 S CB -0.367 62.818 63.200 -0.026 0.000 0.803 114 S HN 0.695 nan 8.310 nan 0.000 0.480 115 E N -0.293 119.857 120.200 -0.084 0.000 2.209 115 E HA -0.131 4.218 4.350 -0.002 0.000 0.196 115 E C 0.775 177.114 176.600 -0.436 0.000 0.993 115 E CA 1.095 57.331 56.400 -0.274 0.000 0.819 115 E CB -0.060 29.424 29.700 -0.360 0.000 0.745 115 E HN 0.675 nan 8.360 nan 0.000 0.477 116 H N -1.373 117.738 119.070 0.068 0.000 2.469 116 H HA 0.243 4.799 4.556 -0.000 0.000 0.286 116 H C 0.894 176.213 175.328 -0.015 0.000 1.106 116 H CA 0.491 56.575 56.048 0.061 0.000 1.055 116 H CB 0.950 30.837 29.762 0.209 0.000 1.618 116 H HN 0.256 nan 8.280 nan 0.000 0.559 117 G N 1.072 109.893 108.800 0.035 0.000 2.160 117 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.251 117 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.251 117 G C 0.307 175.222 174.900 0.025 0.000 1.008 117 G CA 0.426 45.524 45.100 -0.004 0.000 0.724 117 G HN 0.735 nan 8.290 nan 0.000 0.514 118 A N -1.883 121.006 122.820 0.116 0.000 2.437 118 A HA 0.999 5.318 4.320 -0.002 0.000 0.288 118 A C 0.053 177.732 177.584 0.158 0.000 1.201 118 A CA 0.470 52.615 52.037 0.181 0.000 0.795 118 A CB 1.775 21.030 19.000 0.425 0.000 1.359 118 A HN 1.148 nan 8.150 nan 0.000 0.435 119 T N -0.579 114.079 114.554 0.173 0.000 2.865 119 T HA 0.558 4.907 4.350 -0.002 0.000 0.294 119 T C -0.648 174.150 174.700 0.164 0.000 1.119 119 T CA -0.513 61.661 62.100 0.125 0.000 1.007 119 T CB 0.599 69.540 68.868 0.122 0.000 1.225 119 T HN 0.565 nan 8.240 nan 0.000 0.515 120 L N 2.310 123.575 121.223 0.070 0.000 2.543 120 L HA 0.277 4.615 4.340 -0.002 0.000 0.285 120 L C 1.103 178.143 176.870 0.283 0.000 1.236 120 L CA -0.378 54.545 54.840 0.139 0.000 0.871 120 L CB 0.194 42.195 42.059 -0.096 0.000 1.121 120 L HN 0.835 nan 8.230 nan 0.000 0.501 121 A N 4.215 127.252 122.820 0.362 0.000 2.546 121 A HA 0.323 4.641 4.320 -0.002 0.000 0.243 121 A C -0.154 177.654 177.584 0.374 0.000 1.063 121 A CA -0.224 52.027 52.037 0.357 0.000 0.757 121 A CB -0.009 19.263 19.000 0.454 0.000 0.991 121 A HN 0.425 nan 8.150 nan 0.000 0.503 122 V N 4.076 124.116 119.914 0.210 0.000 2.532 122 V HA 0.370 4.489 4.120 -0.002 0.000 0.295 122 V C 0.126 176.100 176.094 -0.200 0.000 1.041 122 V CA -0.288 61.999 62.300 -0.020 0.000 0.926 122 V CB 1.541 33.324 31.823 -0.067 0.000 0.992 122 V HN 0.682 nan 8.190 nan 0.000 0.457 123 I N 3.282 123.463 120.570 -0.649 0.000 2.359 123 I HA 0.370 4.539 4.170 -0.002 0.000 0.284 123 I C 0.236 176.276 176.117 -0.127 0.000 1.018 123 I CA -0.303 60.923 61.300 -0.122 0.000 1.173 123 I CB 1.399 39.565 38.000 0.277 0.000 1.326 123 I HN 0.562 nan 8.210 nan 0.000 0.462 124 D N 3.068 123.442 120.400 -0.044 0.000 2.327 124 D HA 0.035 4.674 4.640 -0.002 0.000 0.205 124 D C 0.670 176.908 176.300 -0.104 0.000 0.989 124 D CA 0.785 54.735 54.000 -0.083 0.000 0.873 124 D CB 0.662 41.399 40.800 -0.105 0.000 0.955 124 D HN 0.613 nan 8.370 nan 0.000 0.515 125 S N -1.398 114.286 115.700 -0.026 0.000 2.625 125 S HA 0.240 4.709 4.470 -0.002 0.000 0.271 125 S C 0.627 175.239 174.600 0.021 0.000 1.161 125 S CA -0.819 57.292 58.200 -0.148 0.000 0.820 125 S CB 2.581 65.733 63.200 -0.079 0.000 1.137 125 S HN -0.102 nan 8.310 nan 0.000 0.470 126 E N 0.874 121.058 120.200 -0.027 0.000 2.153 126 E HA -0.156 4.193 4.350 -0.002 0.000 0.194 126 E C 1.511 178.230 176.600 0.198 0.000 0.988 126 E CA 1.203 57.712 56.400 0.182 0.000 0.811 126 E CB -0.140 29.640 29.700 0.132 0.000 0.746 126 E HN 0.633 nan 8.360 nan 0.000 0.466 127 K N 0.327 120.820 120.400 0.155 0.000 2.063 127 K HA -0.171 4.148 4.320 -0.002 0.000 0.208 127 K C 1.821 178.641 176.600 0.367 0.000 1.048 127 K CA 1.658 58.088 56.287 0.238 0.000 0.928 127 K CB -0.048 32.560 32.500 0.181 0.000 0.713 127 K HN 0.142 nan 8.250 nan 0.000 0.442 128 D N 0.581 121.171 120.400 0.316 0.000 2.117 128 D HA -0.180 4.459 4.640 -0.002 0.000 0.197 128 D C 1.789 178.315 176.300 0.377 0.000 0.987 128 D CA 1.147 55.385 54.000 0.397 0.000 0.829 128 D CB -0.146 40.847 40.800 0.321 0.000 0.961 128 D HN 0.061 nan 8.370 nan 0.000 0.460 129 M N 1.082 120.878 119.600 0.327 0.000 2.086 129 M HA -0.125 4.354 4.480 -0.002 0.000 0.261 129 M C 1.364 177.747 176.300 0.138 0.000 1.067 129 M CA 1.459 56.892 55.300 0.222 0.000 1.116 129 M CB -0.413 32.336 32.600 0.248 0.000 1.348 129 M HN -0.151 nan 8.290 nan 0.000 0.407 130 N N -0.293 118.501 118.700 0.156 0.000 2.084 130 N HA -0.161 4.577 4.740 -0.002 0.000 0.190 130 N C 1.701 177.230 175.510 0.031 0.000 1.030 130 N CA 1.696 54.794 53.050 0.081 0.000 0.849 130 N CB -0.836 37.709 38.487 0.096 0.000 1.012 130 N HN 0.518 nan 8.380 nan 0.000 0.423 131 F N 1.780 121.686 119.950 -0.073 0.000 2.069 131 F HA -0.120 4.406 4.527 -0.003 0.000 0.298 131 F C 2.158 177.852 175.800 -0.176 0.000 1.113 131 F CA 1.223 59.072 58.000 -0.252 0.000 1.214 131 F CB -0.474 38.242 39.000 -0.474 0.000 0.978 131 F HN -0.052 nan 8.300 nan 0.000 0.474 132 L N 0.197 121.378 121.223 -0.069 0.000 2.042 132 L HA -0.264 4.075 4.340 -0.002 0.000 0.210 132 L C 2.517 179.293 176.870 -0.157 0.000 1.076 132 L CA 1.825 56.616 54.840 -0.080 0.000 0.749 132 L CB -0.621 41.543 42.059 0.176 0.000 0.893 132 L HN 0.135 nan 8.230 nan 0.000 0.432 133 K N -0.528 119.805 120.400 -0.111 0.000 2.057 133 K HA -0.157 4.162 4.320 -0.002 0.000 0.207 133 K C 2.221 178.715 176.600 -0.178 0.000 1.049 133 K CA 1.240 57.459 56.287 -0.113 0.000 0.931 133 K CB -0.102 32.353 32.500 -0.075 0.000 0.714 133 K HN 0.267 nan 8.250 nan 0.000 0.440 134 R N -0.404 119.959 120.500 -0.228 0.000 2.066 134 R HA -0.145 4.193 4.340 -0.002 0.000 0.232 134 R C 2.307 178.407 176.300 -0.333 0.000 1.131 134 R CA 1.418 57.363 56.100 -0.257 0.000 0.955 134 R CB -0.507 29.638 30.300 -0.258 0.000 0.851 134 R HN 0.223 nan 8.270 nan 0.000 0.432 135 Y N 1.574 121.451 120.300 -0.705 0.000 2.256 135 Y HA -0.194 4.354 4.550 -0.002 0.000 0.288 135 Y C 2.206 177.765 175.900 -0.569 0.000 1.155 135 Y CA 0.946 58.600 58.100 -0.743 0.000 1.203 135 Y CB -0.421 37.357 38.460 -1.137 0.000 0.980 135 Y HN 0.067 nan 8.280 nan 0.000 0.530 136 A N -0.376 122.119 122.820 -0.541 0.000 1.930 136 A HA 0.265 4.584 4.320 -0.002 0.000 0.217 136 A C 1.934 179.220 177.584 -0.498 0.000 1.175 136 A CA 1.523 53.119 52.037 -0.736 0.000 0.627 136 A CB -1.389 17.377 19.000 -0.389 0.000 0.815 136 A HN 0.838 nan 8.150 nan 0.000 0.443 137 G N -1.250 107.367 108.800 -0.305 0.000 2.539 137 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.256 137 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.256 137 G C 0.661 175.501 174.900 -0.100 0.000 1.233 137 G CA 0.391 45.373 45.100 -0.197 0.000 0.936 137 G HN 0.485 nan 8.290 nan 0.000 0.571 138 R N 0.649 121.104 120.500 -0.076 0.000 2.200 138 R HA 0.120 4.459 4.340 -0.002 0.000 0.208 138 R C 0.470 176.766 176.300 -0.007 0.000 1.033 138 R CA 0.664 56.741 56.100 -0.038 0.000 1.000 138 R CB -0.001 30.270 30.300 -0.048 0.000 0.906 138 R HN 0.456 nan 8.270 nan 0.000 0.462 139 E N 1.504 121.715 120.200 0.018 0.000 2.301 139 E HA 0.074 4.423 4.350 -0.002 0.000 0.275 139 E C -0.607 176.039 176.600 0.077 0.000 1.030 139 E CA -0.283 56.131 56.400 0.025 0.000 0.852 139 E CB 1.115 30.839 29.700 0.040 0.000 1.060 139 E HN 0.022 nan 8.360 nan 0.000 0.401 140 E N 1.454 121.592 120.200 -0.104 0.000 2.465 140 E HA 0.036 4.385 4.350 -0.002 0.000 0.260 140 E C -0.785 175.692 176.600 -0.205 0.000 0.980 140 E CA 0.735 57.019 56.400 -0.194 0.000 0.927 140 E CB 0.122 29.361 29.700 -0.768 0.000 0.934 140 E HN 0.225 nan 8.360 nan 0.000 0.459 141 H N 1.450 120.540 119.070 0.035 0.000 2.609 141 H HA 0.260 4.814 4.556 -0.002 0.000 0.344 141 H C -0.848 174.660 175.328 0.300 0.000 1.040 141 H CA -0.751 55.365 56.048 0.113 0.000 1.216 141 H CB 0.548 30.376 29.762 0.110 0.000 1.529 141 H HN 0.526 nan 8.280 nan 0.000 0.519 142 W N 3.905 125.474 121.300 0.449 0.000 2.257 142 W HA 0.289 4.950 4.660 0.002 0.000 0.337 142 W C 0.283 177.065 176.519 0.437 0.000 1.321 142 W CA -0.294 57.334 57.345 0.471 0.000 1.267 142 W CB 0.403 30.080 29.460 0.361 0.000 1.187 142 W HN 0.384 nan 8.180 nan 0.000 0.565 143 V N 0.384 120.740 119.914 0.736 0.000 3.164 143 V HA 0.836 4.955 4.120 -0.002 0.000 0.313 143 V C 0.323 176.783 176.094 0.611 0.000 1.188 143 V CA -1.028 61.616 62.300 0.573 0.000 1.058 143 V CB 1.335 33.459 31.823 0.502 0.000 1.110 143 V HN 0.648 nan 8.190 nan 0.000 0.453 144 G N 0.767 109.912 108.800 0.575 0.000 3.581 144 G HA2 0.497 4.456 3.960 -0.002 0.000 0.255 144 G HA3 0.497 4.456 3.960 -0.002 0.000 0.255 144 G C -0.727 174.539 174.900 0.610 0.000 1.121 144 G CA 0.136 45.589 45.100 0.587 0.000 1.739 144 G HN 0.686 nan 8.290 nan 0.000 0.646 145 L N 0.096 121.605 121.223 0.478 0.000 2.410 145 L HA 0.759 5.098 4.340 -0.002 0.000 0.270 145 L C -0.723 176.242 176.870 0.158 0.000 0.983 145 L CA -0.976 53.898 54.840 0.056 0.000 0.822 145 L CB 2.069 43.837 42.059 -0.485 0.000 1.285 145 L HN 0.100 nan 8.230 nan 0.000 0.409 146 K N 3.168 123.629 120.400 0.101 0.000 2.546 146 K HA 0.546 4.865 4.320 -0.002 0.000 0.264 146 K C -1.751 174.667 176.600 -0.304 0.000 0.937 146 K CA -0.897 55.283 56.287 -0.178 0.000 0.833 146 K CB 2.073 34.202 32.500 -0.618 0.000 1.378 146 K HN 0.459 nan 8.250 nan 0.000 0.432 147 K N 2.495 122.454 120.400 -0.733 0.000 2.450 147 K HA 0.234 4.553 4.320 -0.002 0.000 0.257 147 K C -1.266 174.947 176.600 -0.646 0.000 0.953 147 K CA -0.400 55.265 56.287 -1.037 0.000 0.844 147 K CB 1.340 32.563 32.500 -2.128 0.000 1.103 147 K HN 0.346 nan 8.250 nan 0.000 0.429 148 E N 5.881 125.794 120.200 -0.477 0.000 2.046 148 E HA 0.175 4.524 4.350 -0.002 0.000 0.279 148 E C -2.020 174.414 176.600 -0.277 0.000 0.989 148 E CA -2.379 53.780 56.400 -0.401 0.000 0.798 148 E CB 1.216 30.597 29.700 -0.531 0.000 1.086 148 E HN 0.442 nan 8.360 nan 0.000 0.399 149 P HA -0.139 nan 4.420 nan 0.000 0.229 149 P C 0.875 178.137 177.300 -0.064 0.000 1.147 149 P CA 0.941 63.942 63.100 -0.165 0.000 0.766 149 P CB 0.263 31.880 31.700 -0.138 0.000 0.775 150 G N -3.433 105.399 108.800 0.053 0.000 3.377 150 G HA2 0.079 4.038 3.960 -0.002 0.000 0.257 150 G HA3 0.079 4.038 3.960 -0.002 0.000 0.257 150 G C -0.209 174.760 174.900 0.117 0.000 1.038 150 G CA 0.034 45.201 45.100 0.112 0.000 0.809 150 G HN 0.274 nan 8.290 nan 0.000 0.526 151 H N -0.106 118.888 119.070 -0.126 0.000 2.894 151 H HA 0.518 5.072 4.556 -0.002 0.000 0.368 151 H C -2.313 172.934 175.328 -0.135 0.000 1.181 151 H CA -1.862 54.123 56.048 -0.105 0.000 1.146 151 H CB 2.018 31.717 29.762 -0.104 0.000 1.839 151 H HN -0.079 nan 8.280 nan 0.000 0.557 152 P HA -0.019 nan 4.420 nan 0.000 0.275 152 P C -0.414 176.887 177.300 0.001 0.000 1.266 152 P CA -0.469 62.648 63.100 0.028 0.000 0.793 152 P CB 0.844 32.596 31.700 0.086 0.000 1.074 153 W N -0.376 120.933 121.300 0.015 0.000 2.223 153 W HA 0.407 5.067 4.660 -0.001 0.000 0.334 153 W C 0.966 177.476 176.519 -0.015 0.000 1.334 153 W CA 0.653 57.988 57.345 -0.017 0.000 1.246 153 W CB -0.208 29.299 29.460 0.078 0.000 1.184 153 W HN 0.343 nan 8.180 nan 0.000 0.563 154 K N 3.895 124.395 120.400 0.166 0.000 2.513 154 K HA 0.390 4.709 4.320 -0.002 0.000 0.251 154 K C -1.287 175.366 176.600 0.088 0.000 0.939 154 K CA -1.049 55.321 56.287 0.137 0.000 0.793 154 K CB 0.292 32.883 32.500 0.151 0.000 1.241 154 K HN 0.558 nan 8.250 nan 0.000 0.431 155 W N 1.043 122.489 121.300 0.244 0.000 2.158 155 W HA 0.171 4.829 4.660 -0.003 0.000 0.339 155 W C 1.438 178.085 176.519 0.213 0.000 1.294 155 W CA -0.055 57.425 57.345 0.224 0.000 1.231 155 W CB 1.142 30.739 29.460 0.227 0.000 1.143 155 W HN 0.716 nan 8.180 nan 0.000 0.571 156 S N 1.334 117.355 115.700 0.535 0.000 2.500 156 S HA -0.200 4.269 4.470 -0.002 0.000 0.239 156 S C 1.364 176.125 174.600 0.268 0.000 0.989 156 S CA 1.259 59.675 58.200 0.359 0.000 0.951 156 S CB -0.390 63.001 63.200 0.318 0.000 0.759 156 S HN 0.559 nan 8.310 nan 0.000 0.523 157 N N 0.139 119.010 118.700 0.286 0.000 2.230 157 N HA 0.200 4.939 4.740 -0.002 0.000 0.202 157 N C 0.951 176.573 175.510 0.186 0.000 1.119 157 N CA 0.756 53.920 53.050 0.189 0.000 0.851 157 N CB 0.065 38.635 38.487 0.137 0.000 0.990 157 N HN 0.305 nan 8.380 nan 0.000 0.497 158 G N 0.159 109.103 108.800 0.239 0.000 2.213 158 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.236 158 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.236 158 G C -0.125 174.921 174.900 0.244 0.000 0.991 158 G CA 0.116 45.341 45.100 0.207 0.000 0.629 158 G HN 0.599 nan 8.290 nan 0.000 0.517 159 K N 1.418 122.010 120.400 0.320 0.000 2.322 159 K HA 0.395 4.714 4.320 -0.002 0.000 0.283 159 K C 0.389 177.275 176.600 0.476 0.000 1.042 159 K CA -0.326 56.175 56.287 0.357 0.000 0.958 159 K CB 0.437 33.138 32.500 0.335 0.000 0.984 159 K HN 0.351 nan 8.250 nan 0.000 0.473 160 E N 3.363 123.776 120.200 0.355 0.000 2.373 160 E HA -0.018 4.331 4.350 -0.002 0.000 0.267 160 E C -0.937 175.938 176.600 0.457 0.000 1.032 160 E CA -0.469 56.127 56.400 0.326 0.000 0.889 160 E CB 0.469 30.296 29.700 0.212 0.000 0.984 160 E HN 0.367 nan 8.360 nan 0.000 0.425 161 F N 4.563 124.599 119.950 0.143 0.000 2.438 161 F HA 0.141 4.667 4.527 -0.002 0.000 0.356 161 F C 0.558 176.423 175.800 0.107 0.000 1.099 161 F CA -1.023 57.018 58.000 0.069 0.000 1.185 161 F CB 0.398 39.163 39.000 -0.392 0.000 1.115 161 F HN 0.438 nan 8.300 nan 0.000 0.526 162 N N 3.792 122.434 118.700 -0.096 0.000 2.322 162 N HA 0.017 4.756 4.740 -0.002 0.000 0.216 162 N C -0.582 174.600 175.510 -0.547 0.000 1.144 162 N CA 0.011 52.942 53.050 -0.200 0.000 0.830 162 N CB -0.736 37.782 38.487 0.053 0.000 1.034 162 N HN 0.599 nan 8.380 nan 0.000 0.484 163 N N 0.371 118.097 118.700 -1.624 0.000 2.740 163 N HA -0.159 4.580 4.740 -0.002 0.000 0.248 163 N C -0.230 174.859 175.510 -0.701 0.000 1.062 163 N CA 0.963 53.102 53.050 -1.518 0.000 0.704 163 N CB -1.360 36.696 38.487 -0.717 0.000 0.968 163 N HN 0.744 nan 8.380 nan 0.000 0.547 164 W N 0.079 121.051 121.300 -0.546 0.000 2.800 164 W HA 0.130 4.788 4.660 -0.002 0.000 0.249 164 W C 0.301 176.896 176.519 0.127 0.000 1.294 164 W CA -0.054 57.243 57.345 -0.081 0.000 1.402 164 W CB -0.672 28.841 29.460 0.089 0.000 1.126 164 W HN 0.132 nan 8.180 nan 0.000 0.652 165 F N 0.200 119.988 119.950 -0.270 0.000 2.588 165 F HA 0.529 5.055 4.527 -0.002 0.000 0.314 165 F C -0.558 175.160 175.800 -0.136 0.000 1.069 165 F CA -2.354 55.526 58.000 -0.200 0.000 0.931 165 F CB 0.471 39.237 39.000 -0.390 0.000 1.260 165 F HN -0.230 nan 8.300 nan 0.000 0.465 166 N N 1.098 119.865 118.700 0.111 0.000 2.518 166 N HA 0.462 5.201 4.740 -0.002 0.000 0.283 166 N C -1.603 173.930 175.510 0.039 0.000 1.119 166 N CA -0.394 52.656 53.050 0.000 0.000 0.983 166 N CB 1.546 40.037 38.487 0.008 0.000 1.139 166 N HN 0.551 nan 8.380 nan 0.000 0.465 167 V N 3.122 122.972 119.914 -0.107 0.000 2.334 167 V HA 0.167 4.286 4.120 -0.002 0.000 0.281 167 V C 0.799 176.851 176.094 -0.070 0.000 1.016 167 V CA -0.690 61.520 62.300 -0.149 0.000 0.832 167 V CB 0.811 32.381 31.823 -0.421 0.000 0.999 167 V HN 0.806 nan 8.190 nan 0.000 0.439 168 T N 2.126 116.647 114.554 -0.055 0.000 2.770 168 T HA 0.808 5.157 4.350 -0.002 0.000 0.281 168 T C 0.630 175.343 174.700 0.022 0.000 0.981 168 T CA 0.381 62.476 62.100 -0.009 0.000 0.955 168 T CB 1.517 70.379 68.868 -0.010 0.000 1.060 168 T HN 1.779 nan 8.240 nan 0.000 0.531 169 G N 0.274 109.105 108.800 0.052 0.000 2.545 169 G HA2 0.068 4.027 3.960 -0.002 0.000 0.216 169 G HA3 0.068 4.027 3.960 -0.002 0.000 0.216 169 G C 0.259 175.215 174.900 0.093 0.000 1.314 169 G CA 0.512 45.662 45.100 0.084 0.000 0.906 169 G HN 2.079 nan 8.290 nan 0.000 0.563 170 S N -0.791 114.972 115.700 0.106 0.000 3.082 170 S HA 0.463 4.932 4.470 -0.002 0.000 0.253 170 S C -0.430 174.222 174.600 0.087 0.000 0.961 170 S CA 0.529 58.782 58.200 0.088 0.000 1.129 170 S CB 0.707 63.946 63.200 0.064 0.000 1.083 170 S HN 0.721 nan 8.310 nan 0.000 0.605 171 D N 1.326 121.800 120.400 0.124 0.000 2.467 171 D HA 0.398 5.036 4.640 -0.002 0.000 0.245 171 D C 0.352 176.707 176.300 0.092 0.000 1.038 171 D CA -0.626 53.437 54.000 0.104 0.000 1.038 171 D CB 1.672 42.562 40.800 0.150 0.000 1.278 171 D HN 0.001 nan 8.370 nan 0.000 0.564 172 K N -0.351 120.033 120.400 -0.026 0.000 2.243 172 K HA 0.133 4.452 4.320 -0.002 0.000 0.201 172 K C 0.394 176.895 176.600 -0.165 0.000 1.051 172 K CA 0.457 56.631 56.287 -0.189 0.000 0.970 172 K CB 0.243 32.562 32.500 -0.302 0.000 0.755 172 K HN 0.248 nan 8.250 nan 0.000 0.465 173 c N 1.698 120.241 118.600 -0.094 0.000 2.382 173 c HA 0.424 4.993 4.570 -0.002 0.000 0.327 173 c C 0.254 174.531 174.090 0.312 0.000 1.250 173 c CA -1.039 55.160 56.329 -0.217 0.000 1.707 173 c CB 1.183 43.287 42.510 -0.676 0.000 2.272 173 c HN 0.014 nan 8.230 nan 0.000 0.506 174 V N 4.424 124.555 119.914 0.362 0.000 2.509 174 V HA 0.554 4.673 4.120 -0.002 0.000 0.284 174 V C -0.134 176.345 176.094 0.642 0.000 1.047 174 V CA -0.159 62.353 62.300 0.353 0.000 0.952 174 V CB 0.852 32.746 31.823 0.118 0.000 0.988 174 V HN 0.785 nan 8.190 nan 0.000 0.469 175 F N 5.128 125.308 119.950 0.384 0.000 2.611 175 F HA 0.979 5.504 4.527 -0.003 0.000 0.324 175 F C -0.996 174.893 175.800 0.148 0.000 1.061 175 F CA -1.445 56.721 58.000 0.277 0.000 0.954 175 F CB 1.463 40.475 39.000 0.018 0.000 1.301 175 F HN 0.353 nan 8.300 nan 0.000 0.482 176 L N 0.439 121.883 121.223 0.369 0.000 2.403 176 L HA 0.879 5.218 4.340 -0.002 0.000 0.253 176 L C -1.086 175.970 176.870 0.309 0.000 1.045 176 L CA -1.196 53.763 54.840 0.198 0.000 0.845 176 L CB 1.863 43.945 42.059 0.038 0.000 1.447 176 L HN 0.989 nan 8.230 nan 0.000 0.411 177 K N -1.133 119.370 120.400 0.173 0.000 2.428 177 K HA 0.471 4.790 4.320 -0.002 0.000 0.279 177 K C -0.314 176.295 176.600 0.015 0.000 1.041 177 K CA -0.345 56.006 56.287 0.108 0.000 0.887 177 K CB 0.712 33.300 32.500 0.146 0.000 1.535 177 K HN 0.526 nan 8.250 nan 0.000 0.417 178 N N -0.446 118.241 118.700 -0.023 0.000 2.443 178 N HA -0.147 4.592 4.740 -0.002 0.000 0.184 178 N C 0.848 176.339 175.510 -0.031 0.000 1.037 178 N CA 1.901 54.920 53.050 -0.052 0.000 0.896 178 N CB -0.523 37.918 38.487 -0.075 0.000 0.959 178 N HN 0.754 nan 8.380 nan 0.000 0.442 179 T N -4.700 109.850 114.554 -0.008 0.000 3.132 179 T HA 0.292 4.641 4.350 -0.002 0.000 0.274 179 T C -0.128 174.574 174.700 0.003 0.000 1.011 179 T CA -0.654 61.444 62.100 -0.003 0.000 0.899 179 T CB 0.133 69.003 68.868 0.004 0.000 1.089 179 T HN 0.320 nan 8.240 nan 0.000 0.543 180 E N 0.381 120.581 120.200 0.001 0.000 2.381 180 E HA 0.505 4.854 4.350 -0.002 0.000 0.286 180 E C -2.151 174.391 176.600 -0.097 0.000 0.960 180 E CA -0.749 55.641 56.400 -0.016 0.000 0.793 180 E CB 2.356 32.098 29.700 0.069 0.000 1.225 180 E HN 0.071 nan 8.360 nan 0.000 0.420 181 V N 2.782 122.584 119.914 -0.186 0.000 2.444 181 V HA 0.698 4.817 4.120 -0.002 0.000 0.294 181 V C -0.259 175.602 176.094 -0.390 0.000 1.022 181 V CA -0.311 61.801 62.300 -0.312 0.000 0.850 181 V CB 1.405 33.042 31.823 -0.310 0.000 0.992 181 V HN 0.670 nan 8.190 nan 0.000 0.426 182 S N 2.833 118.084 115.700 -0.749 0.000 2.843 182 S HA 0.835 5.304 4.470 -0.002 0.000 0.301 182 S C -0.817 173.415 174.600 -0.614 0.000 1.206 182 S CA 0.109 57.927 58.200 -0.637 0.000 0.875 182 S CB 2.113 64.982 63.200 -0.551 0.000 1.248 182 S HN 1.089 nan 8.310 nan 0.000 0.555 183 S N 0.591 116.194 115.700 -0.162 0.000 2.599 183 S HA 0.852 5.321 4.470 -0.002 0.000 0.287 183 S C -0.834 174.041 174.600 0.459 0.000 1.105 183 S CA -0.683 57.636 58.200 0.198 0.000 0.899 183 S CB 1.641 64.969 63.200 0.213 0.000 1.100 183 S HN 0.841 nan 8.310 nan 0.000 0.482 184 M N 1.170 121.110 119.600 0.566 0.000 2.569 184 M HA 0.480 4.959 4.480 -0.002 0.000 0.279 184 M C -1.272 175.295 176.300 0.444 0.000 1.253 184 M CA -0.433 55.149 55.300 0.470 0.000 0.867 184 M CB 2.160 34.982 32.600 0.369 0.000 1.727 184 M HN 0.955 nan 8.290 nan 0.000 0.467 185 E N 1.124 121.499 120.200 0.291 0.000 2.652 185 E HA -0.048 4.301 4.350 -0.002 0.000 0.255 185 E C 0.281 177.054 176.600 0.290 0.000 0.952 185 E CA 0.470 56.994 56.400 0.208 0.000 0.947 185 E CB 0.416 30.204 29.700 0.147 0.000 0.912 185 E HN 0.721 nan 8.360 nan 0.000 0.489 186 c N 4.933 123.582 118.600 0.081 0.000 2.419 186 c HA -0.063 4.506 4.570 -0.002 0.000 0.281 186 c C 1.809 175.922 174.090 0.040 0.000 1.336 186 c CA 0.229 56.499 56.329 -0.099 0.000 1.770 186 c CB -0.667 41.688 42.510 -0.259 0.000 1.929 186 c HN 0.767 nan 8.230 nan 0.000 0.509 187 E N 0.921 121.182 120.200 0.101 0.000 2.435 187 E HA -0.010 4.338 4.350 -0.002 0.000 0.195 187 E C 0.841 177.554 176.600 0.189 0.000 1.029 187 E CA 0.296 56.761 56.400 0.109 0.000 0.865 187 E CB -0.040 29.695 29.700 0.059 0.000 0.833 187 E HN 0.582 nan 8.360 nan 0.000 0.510 188 K N 1.615 122.191 120.400 0.293 0.000 2.382 188 K HA -0.001 4.318 4.320 -0.002 0.000 0.275 188 K C -0.527 176.285 176.600 0.354 0.000 1.009 188 K CA 0.097 56.544 56.287 0.266 0.000 0.970 188 K CB 0.285 32.911 32.500 0.210 0.000 0.934 188 K HN -0.172 nan 8.250 nan 0.000 0.479 189 N N 3.908 122.700 118.700 0.153 0.000 2.406 189 N HA 0.244 4.982 4.740 -0.002 0.000 0.251 189 N C -1.038 174.424 175.510 -0.079 0.000 1.069 189 N CA -0.304 52.816 53.050 0.117 0.000 0.947 189 N CB 0.503 39.005 38.487 0.025 0.000 1.111 189 N HN 0.267 nan 8.380 nan 0.000 0.497 190 L N 1.994 123.155 121.223 -0.104 0.000 2.333 190 L HA 0.512 4.851 4.340 -0.002 0.000 0.263 190 L C -0.302 176.397 176.870 -0.284 0.000 1.014 190 L CA -1.160 53.373 54.840 -0.512 0.000 0.820 190 L CB 1.035 42.364 42.059 -1.217 0.000 1.352 190 L HN 0.403 nan 8.230 nan 0.000 0.421 191 Y N -0.008 120.096 120.300 -0.327 0.000 2.394 191 Y HA 0.094 4.643 4.550 -0.002 0.000 0.351 191 Y C 0.034 175.938 175.900 0.007 0.000 1.272 191 Y CA 0.292 58.197 58.100 -0.326 0.000 1.508 191 Y CB 0.291 38.220 38.460 -0.884 0.000 1.369 191 Y HN 0.565 nan 8.280 nan 0.000 0.639 192 W N -0.699 120.750 121.300 0.248 0.000 3.047 192 W HA 0.800 5.462 4.660 0.002 0.000 0.341 192 W C -2.451 174.279 176.519 0.352 0.000 1.225 192 W CA -1.389 56.170 57.345 0.356 0.000 1.150 192 W CB 0.621 30.293 29.460 0.353 0.000 1.470 192 W HN 0.214 nan 8.180 nan 0.000 0.578 193 I N 2.612 123.523 120.570 0.569 0.000 2.498 193 I HA 0.417 4.586 4.170 -0.002 0.000 0.290 193 I C -0.581 175.861 176.117 0.541 0.000 1.032 193 I CA -0.638 60.909 61.300 0.412 0.000 1.073 193 I CB 1.537 39.752 38.000 0.359 0.000 1.251 193 I HN 0.511 nan 8.210 nan 0.000 0.426 194 c N 4.493 123.404 118.600 0.518 0.000 2.358 194 c HA 0.725 5.294 4.570 -0.002 0.000 0.354 194 c C -0.027 174.312 174.090 0.415 0.000 1.183 194 c CA -0.425 56.195 56.329 0.485 0.000 2.150 194 c CB 0.872 43.706 42.510 0.539 0.000 2.361 194 c HN 0.895 nan 8.230 nan 0.000 0.535 195 N N 0.511 119.398 118.700 0.312 0.000 2.610 195 N HA 0.702 5.441 4.740 -0.002 0.000 0.264 195 N C -1.793 173.797 175.510 0.135 0.000 1.348 195 N CA -0.874 52.254 53.050 0.129 0.000 0.819 195 N CB 1.160 39.387 38.487 -0.435 0.000 1.521 195 N HN 0.821 nan 8.380 nan 0.000 0.497 196 K N -1.901 118.528 120.400 0.048 0.000 2.562 196 K HA 0.541 4.859 4.320 -0.002 0.000 0.267 196 K C -3.304 173.288 176.600 -0.012 0.000 0.938 196 K CA -1.546 54.752 56.287 0.020 0.000 0.840 196 K CB 2.369 34.869 32.500 0.000 0.000 1.390 196 K HN 0.348 nan 8.250 nan 0.000 0.428 197 P HA 0.024 nan 4.420 nan 0.000 0.272 197 P C -1.291 176.029 177.300 0.033 0.000 1.223 197 P CA 0.002 63.080 63.100 -0.038 0.000 0.784 197 P CB 0.067 31.731 31.700 -0.061 0.000 0.923 198 Y N -0.739 119.517 120.300 -0.074 0.000 2.485 198 Y HA 0.724 5.272 4.550 -0.003 0.000 0.345 198 Y C -0.386 175.479 175.900 -0.058 0.000 0.998 198 Y CA -1.146 56.911 58.100 -0.070 0.000 1.059 198 Y CB 1.787 40.207 38.460 -0.067 0.000 1.234 198 Y HN 0.215 nan 8.280 nan 0.000 0.461 199 K N 0.000 120.450 120.400 0.084 0.000 2.780 199 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 199 K CA 0.000 56.293 56.287 0.011 0.000 0.838 199 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 199 K HN 0.000 nan 8.250 nan 0.000 0.543