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 1tw6_1_B DATA FIRST_RESID 78 DATA SEQUENCE GPAFPGMGSE ELRLASFYDW PLTAEVPPEL LAAAGFFHTG HQDKVRCFFC DATA SEQUENCE YGGLQSWKRG DDPWTEHAKW FPGCQFLLRS KGQEYINNIH LTHSL 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 78 G HA2 0.000 nan 3.960 nan 0.000 0.244 78 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 78 G C 0.000 174.601 174.900 -0.498 0.000 0.946 78 G CA 0.000 44.963 45.100 -0.228 0.000 0.502 79 P HA 0.379 nan 4.420 nan 0.000 0.265 79 P C 0.880 177.914 177.300 -0.442 0.000 1.193 79 P CA 0.517 63.096 63.100 -0.868 0.000 0.765 79 P CB 1.348 32.766 31.700 -0.471 0.000 0.823 80 A N 2.829 125.413 122.820 -0.394 0.000 1.898 80 A HA -0.053 4.267 4.320 0.000 0.000 0.216 80 A C 0.669 177.910 177.584 -0.572 0.000 1.181 80 A CA 1.129 52.914 52.037 -0.419 0.000 0.620 80 A CB -0.694 18.151 19.000 -0.258 0.000 0.819 80 A HN 0.512 nan 8.150 nan 0.000 0.442 81 F N -0.810 119.189 119.950 0.081 0.000 2.622 81 F HA 0.332 4.859 4.527 -0.000 0.000 0.338 81 F C -1.900 173.955 175.800 0.092 0.000 1.334 81 F CA -2.101 55.949 58.000 0.083 0.000 1.179 81 F CB 1.385 40.448 39.000 0.105 0.000 1.471 81 F HN 0.047 nan 8.300 nan 0.000 0.576 82 P HA -0.128 nan 4.420 nan 0.000 0.218 82 P C 1.831 179.179 177.300 0.081 0.000 1.148 82 P CA 1.391 64.581 63.100 0.150 0.000 0.822 82 P CB 0.251 31.986 31.700 0.059 0.000 0.784 83 G N -0.349 108.470 108.800 0.032 0.000 2.448 83 G HA2 -0.188 3.772 3.960 0.000 0.000 0.219 83 G HA3 -0.188 3.772 3.960 0.000 0.000 0.219 83 G C 1.307 176.124 174.900 -0.138 0.000 1.127 83 G CA 0.487 45.558 45.100 -0.048 0.000 0.766 83 G HN 0.161 nan 8.290 nan 0.000 0.552 84 M N 1.647 121.146 119.600 -0.169 0.000 2.530 84 M HA 0.187 4.667 4.480 0.000 0.000 0.231 84 M C 2.296 178.271 176.300 -0.541 0.000 1.180 84 M CA -0.151 54.953 55.300 -0.327 0.000 0.985 84 M CB -0.036 32.231 32.600 -0.554 0.000 1.623 84 M HN 0.215 nan 8.290 nan 0.000 0.475 85 G N -0.061 108.391 108.800 -0.579 0.000 2.509 85 G HA2 -0.101 3.859 3.960 0.000 0.000 0.218 85 G HA3 -0.101 3.859 3.960 0.000 0.000 0.218 85 G C 0.808 175.336 174.900 -0.620 0.000 1.124 85 G CA 0.228 44.713 45.100 -1.025 0.000 0.776 85 G HN 0.487 nan 8.290 nan 0.000 0.547 86 S N 0.071 115.554 115.700 -0.362 0.000 2.474 86 S HA 0.152 4.622 4.470 0.000 0.000 0.276 86 S C 1.213 175.694 174.600 -0.198 0.000 1.227 86 S CA -0.201 57.869 58.200 -0.216 0.000 1.050 86 S CB 1.261 64.377 63.200 -0.140 0.000 0.939 86 S HN 0.466 nan 8.310 nan 0.000 0.490 87 E N 3.520 123.638 120.200 -0.136 0.000 2.110 87 E HA -0.175 4.175 4.350 0.000 0.000 0.193 87 E C 1.478 178.057 176.600 -0.036 0.000 0.988 87 E CA 1.327 57.684 56.400 -0.071 0.000 0.804 87 E CB 0.002 29.693 29.700 -0.015 0.000 0.745 87 E HN 0.884 nan 8.360 nan 0.000 0.458 88 E N 0.144 120.321 120.200 -0.039 0.000 2.085 88 E HA -0.214 4.136 4.350 0.000 0.000 0.194 88 E C 2.160 178.750 176.600 -0.018 0.000 0.994 88 E CA 0.902 57.288 56.400 -0.023 0.000 0.801 88 E CB -0.066 29.618 29.700 -0.027 0.000 0.743 88 E HN 0.217 nan 8.360 nan 0.000 0.453 89 L N 1.153 122.346 121.223 -0.050 0.000 2.093 89 L HA -0.129 4.211 4.340 0.000 0.000 0.208 89 L C 2.224 179.075 176.870 -0.031 0.000 1.085 89 L CA 1.464 56.269 54.840 -0.059 0.000 0.755 89 L CB -0.121 41.872 42.059 -0.110 0.000 0.904 89 L HN -0.045 nan 8.230 nan 0.000 0.435 90 R N -1.197 119.292 120.500 -0.017 0.000 2.081 90 R HA -0.177 4.163 4.340 0.000 0.000 0.235 90 R C 2.113 178.566 176.300 0.256 0.000 1.131 90 R CA 1.536 57.701 56.100 0.108 0.000 0.960 90 R CB -0.745 29.635 30.300 0.134 0.000 0.856 90 R HN 0.263 nan 8.270 nan 0.000 0.436 91 L N 0.907 122.237 121.223 0.179 0.000 2.046 91 L HA -0.069 4.271 4.340 0.000 0.000 0.208 91 L C 2.272 179.286 176.870 0.240 0.000 1.077 91 L CA 1.805 56.768 54.840 0.205 0.000 0.747 91 L CB -0.710 41.376 42.059 0.045 0.000 0.896 91 L HN 0.124 nan 8.230 nan 0.000 0.432 92 A N -0.955 121.949 122.820 0.140 0.000 1.978 92 A HA -0.235 4.085 4.320 0.000 0.000 0.220 92 A C 2.462 180.174 177.584 0.214 0.000 1.170 92 A CA 1.945 54.059 52.037 0.129 0.000 0.636 92 A CB -1.097 17.928 19.000 0.042 0.000 0.810 92 A HN 0.666 nan 8.150 nan 0.000 0.448 93 S N -1.081 114.715 115.700 0.159 0.000 2.442 93 S HA -0.080 4.390 4.470 0.000 0.000 0.236 93 S C 1.194 175.839 174.600 0.074 0.000 1.007 93 S CA 1.021 59.294 58.200 0.122 0.000 0.965 93 S CB -0.754 62.439 63.200 -0.013 0.000 0.773 93 S HN 0.395 nan 8.310 nan 0.000 0.504 94 F N 2.084 122.106 119.950 0.119 0.000 2.769 94 F HA 0.218 4.745 4.527 0.000 0.000 0.304 94 F C 1.722 177.521 175.800 -0.001 0.000 1.158 94 F CA -0.752 57.213 58.000 -0.059 0.000 1.398 94 F CB -0.896 37.923 39.000 -0.301 0.000 1.094 94 F HN 0.368 nan 8.300 nan 0.000 0.553 95 Y N 0.556 120.947 120.300 0.151 0.000 2.241 95 Y HA -0.220 4.330 4.550 0.000 0.000 0.286 95 Y C 1.321 177.295 175.900 0.123 0.000 1.166 95 Y CA 1.377 59.544 58.100 0.111 0.000 1.203 95 Y CB -0.935 37.567 38.460 0.070 0.000 0.977 95 Y HN 0.211 nan 8.280 nan 0.000 0.529 96 D N -1.395 118.599 120.400 -0.677 0.000 2.593 96 D HA -0.048 4.592 4.640 0.000 0.000 0.241 96 D C -0.059 176.141 176.300 -0.168 0.000 1.257 96 D CA -0.694 53.018 54.000 -0.480 0.000 0.828 96 D CB -1.192 39.145 40.800 -0.773 0.000 1.049 96 D HN 0.573 nan 8.370 nan 0.000 0.490 97 W N 2.461 123.536 121.300 -0.376 0.000 2.295 97 W HA 0.140 4.800 4.660 0.000 0.000 0.335 97 W C -2.244 174.156 176.519 -0.198 0.000 1.351 97 W CA -1.161 55.948 57.345 -0.393 0.000 1.273 97 W CB 0.606 29.957 29.460 -0.181 0.000 1.214 97 W HN -0.080 nan 8.180 nan 0.000 0.563 98 P HA -0.079 nan 4.420 nan 0.000 0.266 98 P C 0.748 177.847 177.300 -0.336 0.000 1.195 98 P CA 0.391 63.251 63.100 -0.399 0.000 0.768 98 P CB 0.566 31.987 31.700 -0.465 0.000 0.838 99 L N 1.525 122.646 121.223 -0.170 0.000 2.456 99 L HA -0.087 4.253 4.340 0.000 0.000 0.224 99 L C 1.818 178.622 176.870 -0.109 0.000 1.148 99 L CA 1.497 56.278 54.840 -0.100 0.000 0.825 99 L CB -1.103 40.924 42.059 -0.053 0.000 0.937 99 L HN 0.489 nan 8.230 nan 0.000 0.450 100 T N -3.041 111.420 114.554 -0.155 0.000 3.100 100 T HA 0.288 4.638 4.350 0.000 0.000 0.253 100 T C 0.958 175.566 174.700 -0.154 0.000 1.118 100 T CA 0.185 62.209 62.100 -0.128 0.000 1.058 100 T CB -0.030 68.767 68.868 -0.118 0.000 0.953 100 T HN 0.199 nan 8.240 nan 0.000 0.515 101 A N 1.503 124.161 122.820 -0.270 0.000 2.406 101 A HA 0.377 4.697 4.320 0.000 0.000 0.243 101 A C 0.879 178.445 177.584 -0.029 0.000 1.082 101 A CA -0.399 51.468 52.037 -0.284 0.000 0.786 101 A CB 0.308 18.817 19.000 -0.819 0.000 1.029 101 A HN 0.515 nan 8.150 nan 0.000 0.495 102 E N -0.362 119.886 120.200 0.080 0.000 2.601 102 E HA 0.245 4.595 4.350 0.000 0.000 0.219 102 E C -1.044 175.649 176.600 0.154 0.000 0.964 102 E CA 0.104 56.571 56.400 0.111 0.000 1.050 102 E CB 1.016 30.775 29.700 0.099 0.000 1.068 102 E HN 0.327 nan 8.360 nan 0.000 0.496 103 V N 3.440 123.485 119.914 0.218 0.000 2.638 103 V HA 0.301 4.421 4.120 0.000 0.000 0.306 103 V C -2.467 173.631 176.094 0.007 0.000 1.052 103 V CA -2.093 60.266 62.300 0.098 0.000 0.885 103 V CB 2.218 34.064 31.823 0.039 0.000 0.999 103 V HN -0.007 nan 8.190 nan 0.000 0.424 104 P HA 0.276 nan 4.420 nan 0.000 0.276 104 P C -2.428 174.467 177.300 -0.674 0.000 1.230 104 P CA -1.691 61.242 63.100 -0.277 0.000 0.776 104 P CB 1.048 32.639 31.700 -0.182 0.000 0.888 105 P HA -0.231 nan 4.420 nan 0.000 0.216 105 P C 1.528 178.235 177.300 -0.988 0.000 1.154 105 P CA 1.630 63.798 63.100 -1.555 0.000 0.865 105 P CB 0.002 31.000 31.700 -1.170 0.000 0.789 106 E N -0.411 119.464 120.200 -0.543 0.000 2.085 106 E HA -0.189 4.161 4.350 0.000 0.000 0.194 106 E C 1.872 178.300 176.600 -0.287 0.000 0.994 106 E CA 1.079 57.283 56.400 -0.326 0.000 0.801 106 E CB -0.539 29.044 29.700 -0.195 0.000 0.743 106 E HN 0.169 nan 8.360 nan 0.000 0.453 107 L N 0.339 121.382 121.223 -0.300 0.000 2.109 107 L HA -0.145 4.195 4.340 0.000 0.000 0.207 107 L C 2.587 179.288 176.870 -0.281 0.000 1.086 107 L CA 0.555 55.264 54.840 -0.220 0.000 0.760 107 L CB -0.287 41.675 42.059 -0.161 0.000 0.910 107 L HN 0.234 nan 8.230 nan 0.000 0.437 108 L N -0.236 120.704 121.223 -0.472 0.000 2.017 108 L HA -0.178 4.162 4.340 0.000 0.000 0.208 108 L C 2.882 179.668 176.870 -0.140 0.000 1.073 108 L CA 1.288 55.889 54.840 -0.398 0.000 0.745 108 L CB -0.693 40.893 42.059 -0.789 0.000 0.894 108 L HN 0.213 nan 8.230 nan 0.000 0.432 109 A N -0.112 122.559 122.820 -0.247 0.000 1.933 109 A HA -0.162 4.158 4.320 0.000 0.000 0.218 109 A C 2.482 180.052 177.584 -0.023 0.000 1.175 109 A CA 1.657 53.684 52.037 -0.017 0.000 0.628 109 A CB -0.730 18.252 19.000 -0.030 0.000 0.814 109 A HN 0.404 nan 8.150 nan 0.000 0.444 110 A N -0.529 122.245 122.820 -0.076 0.000 2.015 110 A HA 0.277 4.597 4.320 0.000 0.000 0.219 110 A C 2.058 179.589 177.584 -0.088 0.000 1.163 110 A CA 1.574 53.610 52.037 -0.001 0.000 0.646 110 A CB -0.583 18.435 19.000 0.029 0.000 0.806 110 A HN 1.090 nan 8.150 nan 0.000 0.448 111 A N -1.791 120.773 122.820 -0.427 0.000 2.370 111 A HA 0.457 4.777 4.320 0.000 0.000 0.238 111 A C 1.571 178.824 177.584 -0.552 0.000 1.289 111 A CA 0.965 52.295 52.037 -1.178 0.000 0.885 111 A CB -0.939 17.396 19.000 -1.108 0.000 0.961 111 A HN 1.772 nan 8.150 nan 0.000 0.499 112 G N -1.711 107.037 108.800 -0.087 0.000 2.175 112 G HA2 -0.237 3.723 3.960 0.000 0.000 0.244 112 G HA3 -0.237 3.723 3.960 0.000 0.000 0.244 112 G C -0.097 174.800 174.900 -0.004 0.000 0.982 112 G CA 0.104 45.203 45.100 -0.001 0.000 0.641 112 G HN 0.325 nan 8.290 nan 0.000 0.527 113 F N 0.950 120.993 119.950 0.156 0.000 2.385 113 F HA 0.740 5.267 4.527 0.000 0.000 0.336 113 F C 0.572 176.510 175.800 0.230 0.000 1.100 113 F CA -1.299 56.769 58.000 0.114 0.000 1.116 113 F CB 0.934 39.951 39.000 0.027 0.000 1.166 113 F HN 0.217 nan 8.300 nan 0.000 0.511 114 F N -0.438 119.632 119.950 0.200 0.000 2.593 114 F HA 0.470 4.997 4.527 0.000 0.000 0.320 114 F C -0.613 174.999 175.800 -0.313 0.000 1.060 114 F CA -1.239 56.702 58.000 -0.099 0.000 0.940 114 F CB 0.948 39.865 39.000 -0.137 0.000 1.268 114 F HN 0.528 nan 8.300 nan 0.000 0.475 115 H N 1.347 119.900 119.070 -0.861 0.000 2.722 115 H HA 0.143 4.699 4.556 0.000 0.000 0.328 115 H C 0.773 175.911 175.328 -0.317 0.000 1.067 115 H CA 0.504 56.145 56.048 -0.680 0.000 1.447 115 H CB 1.825 31.046 29.762 -0.902 0.000 1.469 115 H HN 0.988 nan 8.280 nan 0.000 0.544 116 T N 0.954 115.178 114.554 -0.550 0.000 3.085 116 T HA 0.109 4.459 4.350 0.000 0.000 0.263 116 T C 1.439 175.821 174.700 -0.531 0.000 1.127 116 T CA 0.549 62.410 62.100 -0.399 0.000 1.103 116 T CB 0.142 68.882 68.868 -0.214 0.000 0.921 116 T HN 0.860 nan 8.240 nan 0.000 0.510 117 G N 0.967 109.064 108.800 -1.172 0.000 2.176 117 G HA2 -0.168 3.792 3.960 0.000 0.000 0.232 117 G HA3 -0.168 3.792 3.960 0.000 0.000 0.232 117 G C -0.154 174.230 174.900 -0.859 0.000 0.986 117 G CA -0.022 44.504 45.100 -0.956 0.000 0.643 117 G HN 0.733 nan 8.290 nan 0.000 0.522 118 H N 0.280 119.146 119.070 -0.340 0.000 2.658 118 H HA 0.515 5.071 4.556 0.000 0.000 0.337 118 H C 0.929 176.246 175.328 -0.019 0.000 1.009 118 H CA -0.017 55.961 56.048 -0.116 0.000 1.231 118 H CB 1.588 31.289 29.762 -0.102 0.000 1.508 118 H HN 0.351 nan 8.280 nan 0.000 0.517 119 Q N 0.985 120.842 119.800 0.096 0.000 1.473 119 Q HA -0.270 4.070 4.340 0.000 0.000 0.398 119 Q C 0.398 176.411 176.000 0.022 0.000 0.949 119 Q CA 2.003 57.819 55.803 0.021 0.000 0.671 119 Q CB -0.647 28.092 28.738 0.001 0.000 4.486 119 Q HN 0.910 nan 8.270 nan 0.000 0.628 120 D N 0.238 120.592 120.400 -0.077 0.000 2.587 120 D HA 0.173 4.813 4.640 0.000 0.000 0.233 120 D C -0.815 175.677 176.300 0.320 0.000 1.213 120 D CA -0.112 53.782 54.000 -0.177 0.000 0.827 120 D CB -0.130 40.388 40.800 -0.469 0.000 1.006 120 D HN 0.267 nan 8.370 nan 0.000 0.490 121 K N 0.324 120.893 120.400 0.282 0.000 2.276 121 K HA 0.416 4.736 4.320 0.000 0.000 0.283 121 K C 0.100 176.825 176.600 0.208 0.000 1.044 121 K CA -0.672 55.736 56.287 0.202 0.000 0.944 121 K CB 2.069 34.602 32.500 0.055 0.000 1.012 121 K HN 0.134 nan 8.250 nan 0.000 0.472 122 V N -0.043 119.949 119.914 0.130 0.000 3.040 122 V HA 0.639 4.759 4.120 0.000 0.000 0.312 122 V C -0.791 175.181 176.094 -0.203 0.000 1.115 122 V CA -1.171 61.087 62.300 -0.070 0.000 0.998 122 V CB 2.064 33.907 31.823 0.033 0.000 1.042 122 V HN 0.719 nan 8.190 nan 0.000 0.433 123 R N 1.173 121.389 120.500 -0.473 0.000 2.750 123 R HA 0.622 4.962 4.340 0.000 0.000 0.281 123 R C -1.077 175.173 176.300 -0.083 0.000 0.972 123 R CA -0.480 55.405 56.100 -0.358 0.000 0.912 123 R CB 1.989 31.916 30.300 -0.623 0.000 1.187 123 R HN 1.001 nan 8.270 nan 0.000 0.464 124 C N 4.034 123.386 119.300 0.086 0.000 2.632 124 C HA 0.135 4.595 4.460 0.000 0.000 0.415 124 C C 2.020 177.187 174.990 0.294 0.000 1.332 124 C CA -0.550 58.498 59.018 0.050 0.000 1.874 124 C CB -1.085 26.586 27.740 -0.114 0.000 2.596 124 C HN 0.921 nan 8.230 nan 0.000 0.590 125 F N 4.352 124.504 119.950 0.336 0.000 2.269 125 F HA 0.021 4.548 4.527 0.000 0.000 0.301 125 F C 1.327 177.320 175.800 0.322 0.000 1.082 125 F CA 1.213 59.479 58.000 0.442 0.000 1.360 125 F CB -0.819 38.287 39.000 0.176 0.000 1.041 125 F HN 0.588 nan 8.300 nan 0.000 0.512 126 F N 1.214 120.609 119.950 -0.924 0.000 2.222 126 F HA 0.009 4.536 4.527 0.000 0.000 0.285 126 F C 2.540 178.227 175.800 -0.188 0.000 1.068 126 F CA 1.312 58.886 58.000 -0.710 0.000 1.265 126 F CB -0.579 37.917 39.000 -0.840 0.000 1.087 126 F HN 0.195 nan 8.300 nan 0.000 0.511 127 C N -1.749 117.647 119.300 0.160 0.000 2.696 127 C HA 0.232 4.692 4.460 0.000 0.000 0.264 127 C C 1.471 176.538 174.990 0.128 0.000 1.288 127 C CA 0.166 59.287 59.018 0.171 0.000 1.717 127 C CB -1.508 26.377 27.740 0.241 0.000 1.893 127 C HN 0.729 nan 8.230 nan 0.000 0.577 128 Y N 1.094 121.380 120.300 -0.024 0.000 4.545 128 Y HA -0.203 4.347 4.550 -0.000 0.000 0.306 128 Y C 1.026 176.856 175.900 -0.116 0.000 1.060 128 Y CA 0.921 59.037 58.100 0.027 0.000 1.834 128 Y CB -1.593 36.843 38.460 -0.040 0.000 1.008 128 Y HN 0.559 nan 8.280 nan 0.000 0.436 129 G N 1.630 110.161 108.800 -0.449 0.000 2.225 129 G HA2 0.384 4.344 3.960 0.000 0.000 0.245 129 G HA3 0.384 4.344 3.960 0.000 0.000 0.245 129 G C 0.590 175.133 174.900 -0.595 0.000 1.249 129 G CA 0.360 44.737 45.100 -1.206 0.000 0.919 129 G HN 1.024 nan 8.290 nan 0.000 0.486 130 G N 0.816 109.488 108.800 -0.213 0.000 2.416 130 G HA2 0.625 4.585 3.960 0.000 0.000 0.329 130 G HA3 0.625 4.585 3.960 0.000 0.000 0.329 130 G C -0.675 174.246 174.900 0.034 0.000 1.173 130 G CA -0.704 44.347 45.100 -0.083 0.000 0.929 130 G HN 0.647 nan 8.290 nan 0.000 0.475 131 L N 0.820 122.013 121.223 -0.050 0.000 2.409 131 L HA 0.637 4.977 4.340 0.000 0.000 0.262 131 L C -0.122 176.654 176.870 -0.156 0.000 0.992 131 L CA -0.879 53.810 54.840 -0.253 0.000 0.817 131 L CB 2.623 44.411 42.059 -0.453 0.000 1.350 131 L HN 0.834 nan 8.230 nan 0.000 0.411 132 Q N -0.520 119.069 119.800 -0.351 0.000 2.857 132 Q HA 0.535 4.875 4.340 0.000 0.000 0.319 132 Q C -0.639 175.155 176.000 -0.342 0.000 0.963 132 Q CA -0.872 54.828 55.803 -0.172 0.000 0.770 132 Q CB 1.861 30.547 28.738 -0.086 0.000 1.492 132 Q HN 0.435 nan 8.270 nan 0.000 0.493 133 S N -0.610 115.018 115.700 -0.120 0.000 3.628 133 S HA -0.164 4.306 4.470 0.000 0.000 0.373 133 S C -1.027 173.498 174.600 -0.125 0.000 0.968 133 S CA 0.761 58.898 58.200 -0.106 0.000 1.215 133 S CB -1.579 61.541 63.200 -0.134 0.000 0.912 133 S HN 0.451 nan 8.310 nan 0.000 0.495 134 W N 2.354 123.643 121.300 -0.019 0.000 2.308 134 W HA 0.342 5.002 4.660 0.000 0.000 0.324 134 W C 0.800 177.332 176.519 0.021 0.000 1.387 134 W CA -0.219 57.142 57.345 0.027 0.000 1.250 134 W CB 0.430 29.954 29.460 0.106 0.000 1.257 134 W HN 0.016 nan 8.180 nan 0.000 0.554 135 K N 3.225 123.751 120.400 0.210 0.000 2.123 135 K HA 0.355 4.675 4.320 0.000 0.000 0.248 135 K C 0.026 176.721 176.600 0.160 0.000 0.969 135 K CA -1.433 54.934 56.287 0.135 0.000 0.882 135 K CB 1.118 33.660 32.500 0.070 0.000 1.080 135 K HN 0.453 nan 8.250 nan 0.000 0.441 136 R N 0.138 120.704 120.500 0.110 0.000 2.538 136 R HA 0.036 4.376 4.340 0.000 0.000 0.282 136 R C 0.671 177.030 176.300 0.099 0.000 1.009 136 R CA 1.743 57.902 56.100 0.098 0.000 1.063 136 R CB -0.274 30.065 30.300 0.065 0.000 0.945 136 R HN 0.899 nan 8.270 nan 0.000 0.414 137 G N 3.098 111.963 108.800 0.108 0.000 2.217 137 G HA2 -0.238 3.722 3.960 0.000 0.000 0.246 137 G HA3 -0.238 3.722 3.960 0.000 0.000 0.246 137 G C -0.325 174.661 174.900 0.145 0.000 0.990 137 G CA 0.175 45.339 45.100 0.106 0.000 0.627 137 G HN 0.679 nan 8.290 nan 0.000 0.522 138 D N 1.192 121.710 120.400 0.196 0.000 2.455 138 D HA 0.436 5.076 4.640 0.000 0.000 0.241 138 D C 0.063 176.546 176.300 0.305 0.000 1.138 138 D CA 0.400 54.566 54.000 0.277 0.000 0.877 138 D CB 1.173 42.225 40.800 0.419 0.000 1.187 138 D HN 0.359 nan 8.370 nan 0.000 0.451 139 D N 2.284 122.875 120.400 0.319 0.000 2.349 139 D HA 0.249 4.889 4.640 0.000 0.000 0.232 139 D C -1.872 174.693 176.300 0.441 0.000 1.071 139 D CA -2.015 52.177 54.000 0.321 0.000 0.832 139 D CB 1.617 42.598 40.800 0.302 0.000 1.086 139 D HN -0.059 nan 8.370 nan 0.000 0.504 140 P HA -0.143 nan 4.420 nan 0.000 0.216 140 P C 0.877 178.548 177.300 0.618 0.000 1.157 140 P CA 1.274 64.645 63.100 0.451 0.000 0.880 140 P CB 0.057 31.817 31.700 0.100 0.000 0.791 141 W N -0.660 120.931 121.300 0.486 0.000 2.358 141 W HA -0.154 4.506 4.660 0.000 0.000 0.303 141 W C 2.492 179.337 176.519 0.545 0.000 1.208 141 W CA 1.332 58.957 57.345 0.466 0.000 1.274 141 W CB -1.210 28.406 29.460 0.261 0.000 1.138 141 W HN -0.090 nan 8.180 nan 0.000 0.515 142 T N 0.088 115.066 114.554 0.708 0.000 2.746 142 T HA -0.194 4.156 4.350 0.000 0.000 0.267 142 T C 1.465 176.423 174.700 0.429 0.000 1.039 142 T CA 1.489 63.877 62.100 0.480 0.000 1.142 142 T CB -0.286 68.788 68.868 0.343 0.000 0.866 142 T HN 0.065 nan 8.240 nan 0.000 0.444 143 E N 0.503 121.008 120.200 0.507 0.000 2.106 143 E HA -0.119 4.231 4.350 0.000 0.000 0.192 143 E C 1.954 178.935 176.600 0.634 0.000 0.984 143 E CA 1.002 57.695 56.400 0.489 0.000 0.806 143 E CB -0.465 29.478 29.700 0.406 0.000 0.750 143 E HN 0.684 nan 8.360 nan 0.000 0.458 144 H N 0.285 119.799 119.070 0.741 0.000 2.352 144 H HA -0.114 4.442 4.556 0.000 0.000 0.299 144 H C 1.976 177.661 175.328 0.594 0.000 1.097 144 H CA 1.479 58.025 56.048 0.830 0.000 1.311 144 H CB 0.245 30.460 29.762 0.754 0.000 1.377 144 H HN 0.198 nan 8.280 nan 0.000 0.504 145 A N 0.658 123.865 122.820 0.646 0.000 1.929 145 A HA -0.104 4.216 4.320 0.000 0.000 0.216 145 A C 2.196 179.952 177.584 0.286 0.000 1.176 145 A CA 1.146 53.443 52.037 0.434 0.000 0.628 145 A CB -0.198 19.011 19.000 0.350 0.000 0.816 145 A HN 0.351 nan 8.150 nan 0.000 0.444 146 K N -1.417 119.014 120.400 0.052 0.000 2.032 146 K HA -0.215 4.105 4.320 0.000 0.000 0.209 146 K C 1.757 178.153 176.600 -0.341 0.000 1.048 146 K CA 1.957 58.028 56.287 -0.360 0.000 0.927 146 K CB -0.248 31.947 32.500 -0.508 0.000 0.712 146 K HN 0.750 nan 8.250 nan 0.000 0.441 147 W N -0.969 120.216 121.300 -0.191 0.000 2.630 147 W HA 0.111 4.771 4.660 -0.000 0.000 0.271 147 W C 0.296 176.475 176.519 -0.566 0.000 1.244 147 W CA -0.295 56.706 57.345 -0.574 0.000 1.353 147 W CB 0.437 29.201 29.460 -1.159 0.000 1.080 147 W HN -0.123 nan 8.180 nan 0.000 0.594 148 F N 0.687 120.950 119.950 0.523 0.000 2.577 148 F HA 0.338 4.865 4.527 -0.000 0.000 0.342 148 F C -1.773 174.246 175.800 0.365 0.000 1.479 148 F CA -3.039 55.226 58.000 0.441 0.000 1.110 148 F CB -0.266 39.041 39.000 0.512 0.000 1.306 148 F HN -0.258 nan 8.300 nan 0.000 0.554 149 P HA -0.060 nan 4.420 nan 0.000 0.225 149 P C 1.512 178.909 177.300 0.163 0.000 1.148 149 P CA 1.065 64.292 63.100 0.212 0.000 0.779 149 P CB 0.325 32.007 31.700 -0.030 0.000 0.780 150 G N -0.677 108.246 108.800 0.205 0.000 2.985 150 G HA2 -0.063 3.897 3.960 0.000 0.000 0.209 150 G HA3 -0.063 3.897 3.960 0.000 0.000 0.209 150 G C 0.347 175.356 174.900 0.182 0.000 1.165 150 G CA -0.172 45.024 45.100 0.160 0.000 0.776 150 G HN 0.382 nan 8.290 nan 0.000 0.541 151 C N 1.161 120.610 119.300 0.248 0.000 2.633 151 C HA 0.223 4.683 4.460 0.000 0.000 0.415 151 C C 1.969 177.009 174.990 0.084 0.000 1.393 151 C CA -0.114 59.048 59.018 0.241 0.000 1.700 151 C CB -0.025 27.925 27.740 0.351 0.000 2.541 151 C HN 0.650 nan 8.230 nan 0.000 0.603 152 Q N 3.170 122.972 119.800 0.003 0.000 2.230 152 Q HA -0.087 4.253 4.340 0.000 0.000 0.202 152 Q C 1.529 177.326 176.000 -0.338 0.000 0.963 152 Q CA 1.388 57.078 55.803 -0.189 0.000 0.866 152 Q CB -0.078 28.527 28.738 -0.221 0.000 0.931 152 Q HN 0.967 nan 8.270 nan 0.000 0.452 153 F N 1.278 120.869 119.950 -0.598 0.000 2.146 153 F HA -0.188 4.339 4.527 0.000 0.000 0.298 153 F C 1.843 177.565 175.800 -0.130 0.000 1.096 153 F CA 0.893 58.666 58.000 -0.379 0.000 1.275 153 F CB -0.230 38.597 39.000 -0.290 0.000 1.008 153 F HN 0.055 nan 8.300 nan 0.000 0.480 154 L N 0.154 121.272 121.223 -0.175 0.000 2.012 154 L HA -0.159 4.181 4.340 0.000 0.000 0.210 154 L C 2.215 178.916 176.870 -0.281 0.000 1.073 154 L CA 1.815 56.523 54.840 -0.221 0.000 0.748 154 L CB -1.185 40.812 42.059 -0.104 0.000 0.891 154 L HN 0.320 nan 8.230 nan 0.000 0.431 155 L N -0.424 120.690 121.223 -0.181 0.000 2.017 155 L HA -0.160 4.180 4.340 0.000 0.000 0.208 155 L C 2.638 179.376 176.870 -0.219 0.000 1.073 155 L CA 1.685 56.432 54.840 -0.154 0.000 0.745 155 L CB -0.803 41.201 42.059 -0.092 0.000 0.894 155 L HN 0.235 nan 8.230 nan 0.000 0.432 156 R N -0.668 119.679 120.500 -0.254 0.000 2.092 156 R HA -0.024 4.316 4.340 0.000 0.000 0.231 156 R C 2.242 178.345 176.300 -0.329 0.000 1.119 156 R CA 1.374 57.328 56.100 -0.244 0.000 0.970 156 R CB -0.804 29.374 30.300 -0.203 0.000 0.864 156 R HN 0.450 nan 8.270 nan 0.000 0.440 157 S N 0.519 115.911 115.700 -0.514 0.000 2.395 157 S HA 0.021 4.491 4.470 0.000 0.000 0.225 157 S C 1.535 175.729 174.600 -0.676 0.000 1.027 157 S CA 0.919 58.738 58.200 -0.635 0.000 0.965 157 S CB 0.238 62.879 63.200 -0.931 0.000 0.812 157 S HN 0.176 nan 8.310 nan 0.000 0.482 158 K N 0.009 119.998 120.400 -0.685 0.000 2.436 158 K HA 0.363 4.683 4.320 0.000 0.000 0.198 158 K C 0.942 177.330 176.600 -0.355 0.000 1.174 158 K CA 0.677 56.539 56.287 -0.710 0.000 0.951 158 K CB 0.274 32.120 32.500 -1.090 0.000 1.040 158 K HN 0.368 nan 8.250 nan 0.000 0.536 159 G N 1.951 110.610 108.800 -0.235 0.000 2.730 159 G HA2 -0.253 3.707 3.960 0.000 0.000 0.686 159 G HA3 -0.253 3.707 3.960 0.000 0.000 0.686 159 G C 0.239 175.121 174.900 -0.031 0.000 1.343 159 G CA 0.066 45.096 45.100 -0.116 0.000 0.826 159 G HN 0.100 nan 8.290 nan 0.000 0.582 160 Q N -0.213 119.573 119.800 -0.023 0.000 2.123 160 Q HA 0.019 4.359 4.340 0.000 0.000 0.199 160 Q C 2.390 178.397 176.000 0.012 0.000 0.966 160 Q CA 2.486 58.286 55.803 -0.005 0.000 0.845 160 Q CB -0.231 28.496 28.738 -0.019 0.000 0.907 160 Q HN 0.783 nan 8.270 nan 0.000 0.439 161 E N -1.260 118.946 120.200 0.011 0.000 2.085 161 E HA -0.256 4.094 4.350 0.000 0.000 0.194 161 E C 1.696 178.313 176.600 0.028 0.000 0.994 161 E CA 1.220 57.626 56.400 0.010 0.000 0.801 161 E CB -0.295 29.409 29.700 0.006 0.000 0.743 161 E HN 0.562 nan 8.360 nan 0.000 0.453 162 Y N 0.984 121.244 120.300 -0.068 0.000 2.128 162 Y HA -0.220 4.330 4.550 0.000 0.000 0.284 162 Y C 1.922 177.801 175.900 -0.035 0.000 1.154 162 Y CA 1.993 60.053 58.100 -0.067 0.000 1.149 162 Y CB -0.158 38.232 38.460 -0.116 0.000 0.976 162 Y HN 0.032 nan 8.280 nan 0.000 0.505 163 I N 0.236 120.844 120.570 0.063 0.000 2.202 163 I HA -0.339 3.831 4.170 0.000 0.000 0.242 163 I C 1.944 178.057 176.117 -0.007 0.000 1.091 163 I CA 1.504 62.826 61.300 0.036 0.000 1.368 163 I CB -0.565 37.490 38.000 0.091 0.000 1.058 163 I HN 0.259 nan 8.210 nan 0.000 0.410 164 N N 1.060 119.742 118.700 -0.031 0.000 2.104 164 N HA -0.228 4.512 4.740 0.000 0.000 0.190 164 N C 1.631 177.105 175.510 -0.059 0.000 1.024 164 N CA 1.545 54.572 53.050 -0.038 0.000 0.853 164 N CB -0.744 37.720 38.487 -0.039 0.000 1.008 164 N HN 0.325 nan 8.380 nan 0.000 0.424 165 N N 0.670 119.305 118.700 -0.108 0.000 2.149 165 N HA -0.035 4.705 4.740 0.000 0.000 0.188 165 N C 1.559 176.934 175.510 -0.226 0.000 1.019 165 N CA 0.845 53.811 53.050 -0.140 0.000 0.857 165 N CB -0.185 38.218 38.487 -0.139 0.000 0.997 165 N HN 0.237 nan 8.380 nan 0.000 0.426 166 I N -0.232 120.133 120.570 -0.342 0.000 2.226 166 I HA -0.265 3.905 4.170 0.000 0.000 0.245 166 I C 1.996 177.682 176.117 -0.717 0.000 1.100 166 I CA 1.029 61.984 61.300 -0.575 0.000 1.374 166 I CB -0.356 37.304 38.000 -0.566 0.000 1.057 166 I HN 0.372 nan 8.210 nan 0.000 0.413 167 H N 0.137 118.973 119.070 -0.390 0.000 2.428 167 H HA -0.040 4.516 4.556 -0.000 0.000 0.296 167 H C 2.355 177.572 175.328 -0.186 0.000 1.062 167 H CA 1.231 57.113 56.048 -0.276 0.000 1.350 167 H CB 0.120 29.778 29.762 -0.173 0.000 1.403 167 H HN 0.327 nan 8.280 nan 0.000 0.533 168 L N 0.464 121.650 121.223 -0.061 0.000 2.072 168 L HA -0.122 4.218 4.340 0.000 0.000 0.205 168 L C 2.866 179.713 176.870 -0.037 0.000 1.079 168 L CA 1.553 56.369 54.840 -0.039 0.000 0.752 168 L CB -0.457 41.580 42.059 -0.036 0.000 0.906 168 L HN 0.344 nan 8.230 nan 0.000 0.436 169 T N -4.146 110.368 114.554 -0.067 0.000 2.821 169 T HA -0.177 4.173 4.350 0.000 0.000 0.267 169 T C 1.723 176.521 174.700 0.165 0.000 1.046 169 T CA 1.095 63.216 62.100 0.035 0.000 1.139 169 T CB -0.439 68.458 68.868 0.049 0.000 0.871 169 T HN 0.269 nan 8.240 nan 0.000 0.454 170 H N 1.721 120.725 119.070 -0.110 0.000 2.529 170 H HA 0.251 4.807 4.556 0.000 0.000 0.277 170 H C 2.549 177.819 175.328 -0.098 0.000 0.999 170 H CA 0.803 56.775 56.048 -0.126 0.000 1.256 170 H CB -0.332 29.306 29.762 -0.206 0.000 1.402 170 H HN 0.644 nan 8.280 nan 0.000 0.566 171 S N -0.527 115.199 115.700 0.043 0.000 2.548 171 S HA 0.161 4.631 4.470 0.000 0.000 0.215 171 S C 0.870 175.474 174.600 0.006 0.000 0.976 171 S CA -0.271 57.937 58.200 0.012 0.000 0.908 171 S CB 0.051 63.256 63.200 0.008 0.000 0.781 171 S HN 0.075 nan 8.310 nan 0.000 0.519 172 L N 0.000 121.229 121.223 0.010 0.000 2.949 172 L HA 0.000 4.340 4.340 0.000 0.000 0.249 172 L CA 0.000 54.842 54.840 0.003 0.000 0.813 172 L CB 0.000 42.062 42.059 0.004 0.000 0.961 172 L HN 0.000 nan 8.230 nan 0.000 0.502