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 2zme_1_D DATA FIRST_RESID 5 DATA SEQUENCE FEWPWQYRFP PFFTLQPNVD TRQKQLAAWC SLVLSFCRLH KQSSMTVMEA DATA SEQUENCE QESPLFNNVK LQRKLPVESI QIVLEELRKK GNLEWLDKSK SSFLIMW 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 5 F HA 0.000 nan 4.527 nan 0.000 0.279 5 F C 0.000 175.666 175.800 -0.224 0.000 0.967 5 F CA 0.000 57.891 58.000 -0.182 0.000 1.383 5 F CB 0.000 38.903 39.000 -0.162 0.000 1.145 6 E N 0.695 120.967 120.200 0.120 0.000 2.437 6 E HA -0.061 4.289 4.350 -0.000 0.000 0.263 6 E C -1.064 175.495 176.600 -0.068 0.000 1.030 6 E CA 0.355 56.777 56.400 0.037 0.000 0.934 6 E CB 0.483 30.243 29.700 0.099 0.000 0.943 6 E HN 0.380 nan 8.360 nan 0.000 0.444 7 W N 3.108 124.425 121.300 0.029 0.000 2.272 7 W HA 0.171 4.831 4.660 0.000 0.000 0.318 7 W C -1.462 175.044 176.519 -0.022 0.000 1.255 7 W CA -1.561 55.755 57.345 -0.049 0.000 1.200 7 W CB 0.555 29.997 29.460 -0.030 0.000 1.170 7 W HN 0.261 nan 8.180 nan 0.000 0.549 8 P HA -0.095 nan 4.420 nan 0.000 0.282 8 P C 0.903 178.109 177.300 -0.156 0.000 1.262 8 P CA -0.191 62.893 63.100 -0.026 0.000 0.773 8 P CB 0.338 31.896 31.700 -0.236 0.000 0.879 9 W N 4.090 125.370 121.300 -0.033 0.000 2.316 9 W HA -0.243 4.417 4.660 -0.000 0.000 0.275 9 W C 0.543 176.962 176.519 -0.167 0.000 1.198 9 W CA 0.844 58.153 57.345 -0.060 0.000 1.161 9 W CB -1.653 27.751 29.460 -0.093 0.000 1.135 9 W HN 0.393 nan 8.180 nan 0.000 0.567 10 Q N -0.125 118.773 119.800 -1.503 0.000 2.123 10 Q HA -0.204 4.136 4.340 -0.000 0.000 0.199 10 Q C 2.105 177.374 176.000 -1.217 0.000 0.966 10 Q CA 1.853 56.577 55.803 -1.799 0.000 0.845 10 Q CB -0.809 26.417 28.738 -2.519 0.000 0.907 10 Q HN 0.373 nan 8.270 nan 0.000 0.439 11 Y N 1.326 121.096 120.300 -0.884 0.000 2.403 11 Y HA -0.123 4.427 4.550 -0.000 0.000 0.291 11 Y C 0.935 176.815 175.900 -0.033 0.000 1.143 11 Y CA 1.105 59.004 58.100 -0.336 0.000 1.257 11 Y CB 0.302 38.596 38.460 -0.276 0.000 0.984 11 Y HN -0.066 nan 8.280 nan 0.000 0.550 12 R N -0.878 119.636 120.500 0.024 0.000 2.480 12 R HA 0.104 4.444 4.340 -0.000 0.000 0.277 12 R C -0.969 175.454 176.300 0.205 0.000 1.008 12 R CA -0.057 56.096 56.100 0.088 0.000 1.090 12 R CB -0.210 30.181 30.300 0.151 0.000 1.234 12 R HN 0.172 nan 8.270 nan 0.000 0.549 13 F N 1.845 121.799 119.950 0.006 0.000 2.513 13 F HA 0.391 4.918 4.527 -0.000 0.000 0.358 13 F C -2.107 173.798 175.800 0.175 0.000 1.118 13 F CA -3.358 54.681 58.000 0.066 0.000 1.037 13 F CB 1.861 40.853 39.000 -0.012 0.000 1.276 13 F HN -0.188 nan 8.300 nan 0.000 0.446 14 P HA -0.131 nan 4.420 nan 0.000 0.217 14 P C -1.518 175.790 177.300 0.014 0.000 1.151 14 P CA 1.635 64.738 63.100 0.005 0.000 0.849 14 P CB -0.645 30.993 31.700 -0.103 0.000 0.787 15 P HA -0.171 nan 4.420 nan 0.000 0.218 15 P C 1.304 178.689 177.300 0.141 0.000 1.146 15 P CA 0.905 63.922 63.100 -0.139 0.000 0.813 15 P CB -0.641 30.857 31.700 -0.337 0.000 0.778 16 F N -1.270 118.693 119.950 0.021 0.000 2.346 16 F HA -0.118 4.409 4.527 -0.000 0.000 0.301 16 F C 1.333 177.194 175.800 0.102 0.000 1.070 16 F CA 1.210 59.215 58.000 0.008 0.000 1.407 16 F CB -0.626 38.199 39.000 -0.292 0.000 1.072 16 F HN -0.122 nan 8.300 nan 0.000 0.543 17 F N -1.104 118.992 119.950 0.244 0.000 2.678 17 F HA 0.195 4.722 4.527 -0.000 0.000 0.305 17 F C 0.523 176.327 175.800 0.006 0.000 1.090 17 F CA 0.072 58.161 58.000 0.149 0.000 1.272 17 F CB -0.003 39.059 39.000 0.103 0.000 1.060 17 F HN -0.399 nan 8.300 nan 0.000 0.576 18 T N 1.644 116.279 114.554 0.134 0.000 2.812 18 T HA 0.354 4.704 4.350 -0.000 0.000 0.282 18 T C -0.668 174.039 174.700 0.012 0.000 0.990 18 T CA -0.528 61.601 62.100 0.047 0.000 0.960 18 T CB 1.853 70.748 68.868 0.044 0.000 0.948 18 T HN -0.091 nan 8.240 nan 0.000 0.438 19 L N 4.208 125.405 121.223 -0.044 0.000 2.534 19 L HA 0.151 4.491 4.340 -0.000 0.000 0.271 19 L C 0.130 176.996 176.870 -0.006 0.000 1.178 19 L CA 0.435 55.244 54.840 -0.051 0.000 0.907 19 L CB 0.284 42.290 42.059 -0.089 0.000 1.164 19 L HN 0.500 nan 8.230 nan 0.000 0.482 20 Q N 7.525 127.339 119.800 0.023 0.000 2.274 20 Q HA 0.264 4.604 4.340 -0.000 0.000 0.256 20 Q C -1.681 174.337 176.000 0.030 0.000 0.927 20 Q CA -1.771 54.057 55.803 0.042 0.000 0.939 20 Q CB 1.270 30.055 28.738 0.079 0.000 1.201 20 Q HN 0.536 nan 8.270 nan 0.000 0.426 21 P HA -0.154 nan 4.420 nan 0.000 0.226 21 P C 0.279 177.593 177.300 0.024 0.000 1.153 21 P CA 0.715 63.825 63.100 0.017 0.000 0.777 21 P CB 0.391 32.099 31.700 0.014 0.000 0.794 22 N N 0.576 119.298 118.700 0.036 0.000 2.497 22 N HA 0.005 4.745 4.740 -0.000 0.000 0.271 22 N C 1.092 176.627 175.510 0.041 0.000 1.142 22 N CA 0.029 53.103 53.050 0.040 0.000 0.965 22 N CB 1.615 40.133 38.487 0.052 0.000 1.077 22 N HN -0.274 nan 8.380 nan 0.000 0.462 23 V N 3.970 123.905 119.914 0.035 0.000 2.323 23 V HA -0.210 3.910 4.120 -0.000 0.000 0.244 23 V C 1.193 177.312 176.094 0.041 0.000 1.041 23 V CA 1.865 64.185 62.300 0.032 0.000 1.025 23 V CB -0.402 31.436 31.823 0.025 0.000 0.656 23 V HN 0.708 nan 8.190 nan 0.000 0.451 24 D N -0.607 119.820 120.400 0.044 0.000 2.123 24 D HA -0.170 4.470 4.640 -0.000 0.000 0.196 24 D C 2.180 178.519 176.300 0.066 0.000 0.992 24 D CA 1.976 56.006 54.000 0.050 0.000 0.833 24 D CB -0.325 40.504 40.800 0.048 0.000 0.954 24 D HN 0.432 nan 8.370 nan 0.000 0.455 25 T N -0.052 114.546 114.554 0.073 0.000 2.701 25 T HA -0.138 4.212 4.350 -0.000 0.000 0.263 25 T C 1.880 176.643 174.700 0.104 0.000 1.040 25 T CA 1.037 63.196 62.100 0.097 0.000 1.147 25 T CB -0.218 68.712 68.868 0.103 0.000 0.865 25 T HN 0.060 nan 8.240 nan 0.000 0.426 26 R N 0.824 121.373 120.500 0.082 0.000 2.105 26 R HA -0.123 4.217 4.340 -0.000 0.000 0.239 26 R C 2.611 178.959 176.300 0.080 0.000 1.135 26 R CA 1.407 57.551 56.100 0.074 0.000 0.967 26 R CB -0.153 30.173 30.300 0.042 0.000 0.861 26 R HN 0.481 nan 8.270 nan 0.000 0.442 27 Q N 0.019 119.862 119.800 0.071 0.000 1.993 27 Q HA -0.210 4.130 4.340 -0.000 0.000 0.202 27 Q C 2.064 178.119 176.000 0.092 0.000 0.984 27 Q CA 1.693 57.538 55.803 0.070 0.000 0.837 27 Q CB -0.047 28.725 28.738 0.056 0.000 0.902 27 Q HN 0.075 nan 8.270 nan 0.000 0.423 28 K N 0.989 121.449 120.400 0.099 0.000 2.032 28 K HA -0.273 4.047 4.320 -0.000 0.000 0.218 28 K C 1.937 178.630 176.600 0.155 0.000 1.054 28 K CA 2.009 58.366 56.287 0.116 0.000 0.941 28 K CB -0.460 32.111 32.500 0.119 0.000 0.720 28 K HN 0.237 nan 8.250 nan 0.000 0.449 29 Q N 0.146 120.056 119.800 0.185 0.000 2.077 29 Q HA -0.196 4.144 4.340 -0.000 0.000 0.206 29 Q C 1.962 178.134 176.000 0.287 0.000 0.989 29 Q CA 1.951 57.915 55.803 0.268 0.000 0.853 29 Q CB -0.171 28.711 28.738 0.240 0.000 0.907 29 Q HN 0.339 nan 8.270 nan 0.000 0.418 30 L N 0.119 121.461 121.223 0.199 0.000 2.093 30 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 30 L C 2.643 179.622 176.870 0.182 0.000 1.085 30 L CA 0.710 55.659 54.840 0.181 0.000 0.755 30 L CB -0.677 41.435 42.059 0.088 0.000 0.904 30 L HN 0.322 nan 8.230 nan 0.000 0.435 31 A N 0.425 123.333 122.820 0.145 0.000 1.883 31 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 31 A C 2.530 180.197 177.584 0.139 0.000 1.186 31 A CA 2.059 54.169 52.037 0.121 0.000 0.624 31 A CB -0.690 18.367 19.000 0.096 0.000 0.822 31 A HN 0.404 nan 8.150 nan 0.000 0.444 32 A N -2.076 120.839 122.820 0.159 0.000 1.897 32 A HA -0.068 4.252 4.320 -0.000 0.000 0.215 32 A C 1.991 179.706 177.584 0.218 0.000 1.181 32 A CA 1.091 53.205 52.037 0.128 0.000 0.620 32 A CB -0.864 18.158 19.000 0.037 0.000 0.821 32 A HN 0.725 nan 8.150 nan 0.000 0.443 33 W N -0.519 120.916 121.300 0.225 0.000 2.342 33 W HA -0.220 4.440 4.660 -0.000 0.000 0.297 33 W C 2.483 179.060 176.519 0.098 0.000 1.213 33 W CA 1.192 58.593 57.345 0.094 0.000 1.251 33 W CB -0.287 29.082 29.460 -0.153 0.000 1.136 33 W HN 0.367 nan 8.180 nan 0.000 0.526 34 C N -1.310 118.177 119.300 0.312 0.000 2.475 34 C HA -0.090 4.370 4.460 -0.000 0.000 0.279 34 C C 2.650 177.737 174.990 0.162 0.000 1.322 34 C CA 1.397 60.536 59.018 0.201 0.000 1.734 34 C CB -1.140 26.677 27.740 0.129 0.000 2.005 34 C HN 0.198 nan 8.230 nan 0.000 0.495 35 S N 1.190 116.978 115.700 0.147 0.000 2.428 35 S HA -0.087 4.383 4.470 -0.000 0.000 0.230 35 S C 1.649 176.326 174.600 0.128 0.000 1.014 35 S CA 0.845 59.116 58.200 0.118 0.000 0.957 35 S CB -0.325 62.926 63.200 0.086 0.000 0.784 35 S HN 0.612 nan 8.310 nan 0.000 0.499 36 L N 1.869 123.179 121.223 0.144 0.000 2.109 36 L HA 0.125 4.465 4.340 -0.000 0.000 0.207 36 L C 2.231 179.205 176.870 0.173 0.000 1.086 36 L CA 1.252 56.175 54.840 0.137 0.000 0.760 36 L CB -0.597 41.535 42.059 0.121 0.000 0.910 36 L HN 0.185 nan 8.230 nan 0.000 0.437 37 V N -0.626 119.396 119.914 0.179 0.000 2.515 37 V HA -0.202 3.918 4.120 -0.000 0.000 0.250 37 V C 2.418 178.653 176.094 0.236 0.000 1.058 37 V CA 1.890 64.288 62.300 0.164 0.000 1.064 37 V CB -0.391 31.510 31.823 0.129 0.000 0.675 37 V HN 0.512 nan 8.190 nan 0.000 0.461 38 L N 1.372 122.717 121.223 0.202 0.000 2.191 38 L HA -0.060 4.280 4.340 -0.000 0.000 0.212 38 L C 2.673 179.782 176.870 0.399 0.000 1.103 38 L CA 2.401 57.390 54.840 0.248 0.000 0.769 38 L CB -0.539 41.631 42.059 0.186 0.000 0.908 38 L HN 0.683 nan 8.230 nan 0.000 0.438 39 S N -2.356 113.503 115.700 0.266 0.000 2.548 39 S HA -0.052 4.418 4.470 -0.000 0.000 0.215 39 S C 1.786 176.489 174.600 0.171 0.000 0.976 39 S CA -0.084 58.223 58.200 0.178 0.000 0.908 39 S CB -0.553 62.685 63.200 0.063 0.000 0.781 39 S HN 0.363 nan 8.310 nan 0.000 0.519 40 F N 2.493 122.511 119.950 0.114 0.000 2.104 40 F HA 0.112 4.639 4.527 0.000 0.000 0.288 40 F C 2.121 178.027 175.800 0.176 0.000 1.107 40 F CA 0.867 58.913 58.000 0.077 0.000 1.208 40 F CB -0.713 38.345 39.000 0.097 0.000 1.033 40 F HN 0.328 nan 8.300 nan 0.000 0.478 41 C N 1.054 120.577 119.300 0.372 0.000 2.479 41 C HA 0.027 4.487 4.460 -0.000 0.000 0.292 41 C C 2.486 177.683 174.990 0.346 0.000 1.497 41 C CA 0.342 59.559 59.018 0.331 0.000 1.714 41 C CB -2.455 25.541 27.740 0.427 0.000 1.610 41 C HN 0.474 nan 8.230 nan 0.000 0.589 42 R N 0.311 120.883 120.500 0.121 0.000 2.090 42 R HA 0.191 4.531 4.340 -0.000 0.000 0.219 42 R C 2.114 178.210 176.300 -0.339 0.000 1.100 42 R CA 0.684 56.609 56.100 -0.292 0.000 0.991 42 R CB -0.114 29.966 30.300 -0.365 0.000 0.893 42 R HN 0.473 nan 8.270 nan 0.000 0.443 43 L N -0.001 120.947 121.223 -0.458 0.000 2.044 43 L HA -0.098 4.241 4.340 -0.000 0.000 0.205 43 L C 0.414 176.849 176.870 -0.726 0.000 1.075 43 L CA 0.860 55.296 54.840 -0.674 0.000 0.747 43 L CB -0.089 41.385 42.059 -0.975 0.000 0.903 43 L HN 0.291 nan 8.230 nan 0.000 0.435 44 H N 0.287 119.150 119.070 -0.345 0.000 2.683 44 H HA 0.220 4.776 4.556 -0.000 0.000 0.270 44 H C -0.436 174.813 175.328 -0.132 0.000 1.201 44 H CA -0.469 55.431 56.048 -0.246 0.000 1.277 44 H CB 0.084 29.660 29.762 -0.311 0.000 1.400 44 H HN 0.050 nan 8.280 nan 0.000 0.504 45 K N 2.839 123.236 120.400 -0.004 0.000 2.199 45 K HA -0.001 4.319 4.320 -0.000 0.000 0.226 45 K C 0.379 177.035 176.600 0.093 0.000 1.237 45 K CA 0.090 56.414 56.287 0.063 0.000 1.170 45 K CB 0.107 32.616 32.500 0.016 0.000 1.418 45 K HN 0.503 nan 8.250 nan 0.000 0.255 46 Q N -0.199 119.669 119.800 0.113 0.000 2.306 46 Q HA 0.283 4.623 4.340 -0.000 0.000 0.265 46 Q C -0.112 175.946 176.000 0.098 0.000 1.022 46 Q CA -0.390 55.465 55.803 0.087 0.000 0.853 46 Q CB 1.589 30.367 28.738 0.067 0.000 1.327 46 Q HN 0.245 nan 8.270 nan 0.000 0.449 47 S N 0.616 116.335 115.700 0.032 0.000 2.619 47 S HA 0.132 4.602 4.470 -0.000 0.000 0.238 47 S C -0.056 174.462 174.600 -0.137 0.000 1.068 47 S CA -0.187 58.001 58.200 -0.021 0.000 0.926 47 S CB 0.880 64.070 63.200 -0.016 0.000 0.864 47 S HN 0.523 nan 8.310 nan 0.000 0.493 48 S N 2.819 118.436 115.700 -0.138 0.000 2.410 48 S HA 0.697 5.167 4.470 -0.000 0.000 0.304 48 S C -0.387 174.046 174.600 -0.279 0.000 1.095 48 S CA -0.519 57.552 58.200 -0.216 0.000 1.089 48 S CB -0.366 62.766 63.200 -0.112 0.000 0.968 48 S HN 0.324 nan 8.310 nan 0.000 0.480 49 M N 2.435 121.700 119.600 -0.558 0.000 2.843 49 M HA 0.533 5.013 4.480 -0.000 0.000 0.273 49 M C -0.332 175.686 176.300 -0.470 0.000 1.286 49 M CA -1.055 53.981 55.300 -0.440 0.000 0.807 49 M CB 1.378 33.812 32.600 -0.275 0.000 1.684 49 M HN 0.447 nan 8.290 nan 0.000 0.458 50 T N -0.889 113.601 114.554 -0.108 0.000 2.762 50 T HA 0.573 4.923 4.350 -0.000 0.000 0.272 50 T C 0.839 175.692 174.700 0.255 0.000 0.982 50 T CA -0.565 61.600 62.100 0.109 0.000 1.013 50 T CB 1.469 70.389 68.868 0.088 0.000 1.309 50 T HN 0.461 nan 8.240 nan 0.000 0.572 51 V N 2.651 122.699 119.914 0.223 0.000 2.214 51 V HA -0.172 3.948 4.120 -0.000 0.000 0.245 51 V C 2.885 179.056 176.094 0.128 0.000 1.047 51 V CA 2.455 64.855 62.300 0.166 0.000 0.998 51 V CB -0.999 30.880 31.823 0.093 0.000 0.633 51 V HN 0.875 nan 8.190 nan 0.000 0.446 52 M N 0.254 119.909 119.600 0.093 0.000 2.358 52 M HA -0.115 4.365 4.480 -0.000 0.000 0.264 52 M C 1.772 178.128 176.300 0.093 0.000 1.064 52 M CA 1.725 57.069 55.300 0.073 0.000 1.093 52 M CB -1.489 31.141 32.600 0.051 0.000 1.401 52 M HN 0.478 nan 8.290 nan 0.000 0.440 53 E N 1.687 121.953 120.200 0.109 0.000 2.028 53 E HA 0.033 4.383 4.350 -0.000 0.000 0.190 53 E C 2.236 178.933 176.600 0.163 0.000 0.984 53 E CA 1.214 57.680 56.400 0.110 0.000 0.800 53 E CB -0.215 29.532 29.700 0.079 0.000 0.758 53 E HN 0.653 nan 8.360 nan 0.000 0.448 54 A N 0.905 123.867 122.820 0.238 0.000 2.234 54 A HA -0.231 4.089 4.320 -0.000 0.000 0.216 54 A C 1.921 179.716 177.584 0.353 0.000 1.167 54 A CA 1.219 53.466 52.037 0.350 0.000 0.698 54 A CB -0.302 19.039 19.000 0.568 0.000 0.779 54 A HN 0.199 nan 8.150 nan 0.000 0.475 55 Q N -0.888 119.053 119.800 0.234 0.000 2.304 55 Q HA -0.065 4.275 4.340 -0.000 0.000 0.204 55 Q C 1.647 177.739 176.000 0.153 0.000 0.936 55 Q CA 0.572 56.488 55.803 0.189 0.000 0.878 55 Q CB 0.066 28.864 28.738 0.100 0.000 0.983 55 Q HN 0.707 nan 8.270 nan 0.000 0.516 56 E N 0.553 120.827 120.200 0.123 0.000 2.171 56 E HA -0.121 4.229 4.350 -0.000 0.000 0.197 56 E C 0.816 177.492 176.600 0.126 0.000 0.997 56 E CA 0.540 57.001 56.400 0.102 0.000 0.810 56 E CB -0.313 29.438 29.700 0.086 0.000 0.738 56 E HN 0.041 nan 8.360 nan 0.000 0.467 57 S N 1.500 117.295 115.700 0.157 0.000 2.562 57 S HA 0.041 4.511 4.470 -0.000 0.000 0.281 57 S C -1.680 173.017 174.600 0.162 0.000 1.333 57 S CA -1.445 56.853 58.200 0.164 0.000 1.052 57 S CB 1.036 64.337 63.200 0.169 0.000 0.884 57 S HN -0.228 nan 8.310 nan 0.000 0.506 58 P HA -0.155 nan 4.420 nan 0.000 0.216 58 P C 1.704 179.138 177.300 0.224 0.000 1.153 58 P CA 0.878 64.134 63.100 0.260 0.000 0.858 58 P CB -0.164 31.800 31.700 0.440 0.000 0.789 59 L N -2.340 118.825 121.223 -0.096 0.000 2.079 59 L HA -0.089 4.251 4.340 -0.000 0.000 0.210 59 L C 1.819 178.746 176.870 0.094 0.000 1.081 59 L CA 2.103 56.805 54.840 -0.229 0.000 0.752 59 L CB -2.391 39.013 42.059 -1.091 0.000 0.896 59 L HN 0.003 nan 8.230 nan 0.000 0.433 60 F N 0.272 120.380 119.950 0.265 0.000 2.695 60 F HA 0.279 4.806 4.527 -0.000 0.000 0.303 60 F C 1.018 176.999 175.800 0.302 0.000 1.091 60 F CA -0.327 57.846 58.000 0.288 0.000 1.300 60 F CB 0.320 39.364 39.000 0.072 0.000 1.071 60 F HN 0.313 nan 8.300 nan 0.000 0.578 61 N N 0.563 119.499 118.700 0.393 0.000 2.480 61 N HA 0.058 4.798 4.740 -0.000 0.000 0.289 61 N C -1.110 174.433 175.510 0.056 0.000 1.073 61 N CA -0.288 52.868 53.050 0.176 0.000 0.885 61 N CB 0.730 39.288 38.487 0.118 0.000 1.421 61 N HN -0.105 nan 8.380 nan 0.000 0.503 62 N N 4.530 123.092 118.700 -0.229 0.000 3.250 62 N HA 0.062 4.802 4.740 -0.000 0.000 0.307 62 N C 1.312 176.685 175.510 -0.228 0.000 1.355 62 N CA -0.120 52.724 53.050 -0.344 0.000 1.192 62 N CB 0.360 38.378 38.487 -0.782 0.000 1.478 62 N HN 0.387 nan 8.380 nan 0.000 0.543 63 V N 1.382 121.242 119.914 -0.091 0.000 2.246 63 V HA -0.227 3.893 4.120 -0.000 0.000 0.237 63 V C 1.727 177.780 176.094 -0.068 0.000 1.025 63 V CA 1.222 63.484 62.300 -0.063 0.000 0.993 63 V CB -0.517 31.304 31.823 -0.004 0.000 0.642 63 V HN 0.370 nan 8.190 nan 0.000 0.466 64 K N 0.869 121.251 120.400 -0.028 0.000 2.965 64 K HA 0.050 4.369 4.320 -0.000 0.000 0.248 64 K C 0.052 176.623 176.600 -0.047 0.000 0.874 64 K CA 0.435 56.708 56.287 -0.022 0.000 1.063 64 K CB -0.662 31.844 32.500 0.010 0.000 0.923 64 K HN 0.288 nan 8.250 nan 0.000 0.461 65 L N -0.010 121.154 121.223 -0.098 0.000 2.977 65 L HA 0.079 4.419 4.340 -0.000 0.000 0.338 65 L C 0.193 176.950 176.870 -0.189 0.000 1.291 65 L CA 0.486 55.250 54.840 -0.126 0.000 0.747 65 L CB -0.685 41.298 42.059 -0.128 0.000 1.160 65 L HN 0.296 nan 8.230 nan 0.000 0.567 66 Q N -0.419 119.278 119.800 -0.171 0.000 5.398 66 Q HA -0.168 4.172 4.340 -0.000 0.000 0.286 66 Q C -0.011 175.841 176.000 -0.247 0.000 2.138 66 Q CA 1.398 57.090 55.803 -0.185 0.000 0.545 66 Q CB -0.442 28.189 28.738 -0.178 0.000 0.874 66 Q HN 0.523 nan 8.270 nan 0.000 0.656 67 R N 2.169 122.428 120.500 -0.402 0.000 2.797 67 R HA 0.718 5.058 4.340 -0.000 0.000 0.251 67 R C -0.441 175.504 176.300 -0.590 0.000 1.107 67 R CA -0.873 54.967 56.100 -0.432 0.000 1.084 67 R CB 0.919 31.009 30.300 -0.349 0.000 1.205 67 R HN 0.311 nan 8.270 nan 0.000 0.515 68 K N 1.006 121.225 120.400 -0.301 0.000 2.553 68 K HA 0.221 4.541 4.320 -0.000 0.000 0.250 68 K C -0.952 175.705 176.600 0.095 0.000 0.953 68 K CA -0.662 55.572 56.287 -0.087 0.000 0.800 68 K CB 1.584 34.051 32.500 -0.054 0.000 1.243 68 K HN 0.677 nan 8.250 nan 0.000 0.435 69 L N 4.543 125.936 121.223 0.284 0.000 2.615 69 L HA 0.096 4.436 4.340 -0.000 0.000 0.271 69 L C -1.898 174.907 176.870 -0.109 0.000 1.183 69 L CA -0.943 53.923 54.840 0.044 0.000 0.933 69 L CB 0.402 42.303 42.059 -0.264 0.000 1.199 69 L HN 0.496 nan 8.230 nan 0.000 0.487 70 P HA -0.102 nan 4.420 nan 0.000 0.273 70 P C 0.598 177.802 177.300 -0.160 0.000 1.258 70 P CA -0.275 62.757 63.100 -0.113 0.000 0.802 70 P CB 0.567 32.209 31.700 -0.096 0.000 1.040 71 V N 0.697 120.536 119.914 -0.124 0.000 2.221 71 V HA -0.226 3.894 4.120 -0.000 0.000 0.240 71 V C 2.034 178.034 176.094 -0.157 0.000 1.041 71 V CA 2.156 64.379 62.300 -0.128 0.000 0.991 71 V CB -1.426 30.347 31.823 -0.084 0.000 0.634 71 V HN 0.695 nan 8.190 nan 0.000 0.450 72 E N 0.071 120.195 120.200 -0.128 0.000 2.219 72 E HA -0.209 4.141 4.350 -0.000 0.000 0.198 72 E C 2.085 178.582 176.600 -0.171 0.000 0.998 72 E CA 1.851 58.175 56.400 -0.125 0.000 0.818 72 E CB -0.569 29.073 29.700 -0.096 0.000 0.741 72 E HN 0.631 nan 8.360 nan 0.000 0.477 73 S N 1.286 116.859 115.700 -0.212 0.000 2.387 73 S HA 0.011 4.481 4.470 -0.000 0.000 0.226 73 S C 2.111 176.470 174.600 -0.402 0.000 1.026 73 S CA 0.825 58.860 58.200 -0.275 0.000 0.972 73 S CB -0.214 62.822 63.200 -0.274 0.000 0.814 73 S HN 0.256 nan 8.310 nan 0.000 0.477 74 I N 1.801 122.084 120.570 -0.479 0.000 2.361 74 I HA -0.180 3.990 4.170 -0.000 0.000 0.251 74 I C 2.592 178.434 176.117 -0.458 0.000 1.133 74 I CA 0.861 61.754 61.300 -0.677 0.000 1.413 74 I CB -0.460 37.051 38.000 -0.814 0.000 1.073 74 I HN 0.253 nan 8.210 nan 0.000 0.424 75 Q N 0.827 120.454 119.800 -0.289 0.000 2.030 75 Q HA -0.183 4.157 4.340 -0.000 0.000 0.204 75 Q C 2.433 178.339 176.000 -0.156 0.000 0.986 75 Q CA 1.500 57.202 55.803 -0.169 0.000 0.843 75 Q CB -0.390 28.285 28.738 -0.105 0.000 0.904 75 Q HN 0.476 nan 8.270 nan 0.000 0.420 76 I N 0.278 120.744 120.570 -0.173 0.000 2.151 76 I HA -0.219 3.951 4.170 -0.000 0.000 0.243 76 I C 2.493 178.524 176.117 -0.143 0.000 1.080 76 I CA 1.079 62.297 61.300 -0.138 0.000 1.339 76 I CB -1.664 36.247 38.000 -0.148 0.000 1.039 76 I HN 0.032 nan 8.210 nan 0.000 0.409 77 V N 0.461 120.242 119.914 -0.223 0.000 2.626 77 V HA -0.201 3.919 4.120 -0.000 0.000 0.252 77 V C 2.447 178.457 176.094 -0.138 0.000 1.067 77 V CA 1.311 63.507 62.300 -0.174 0.000 1.081 77 V CB -0.111 31.564 31.823 -0.246 0.000 0.686 77 V HN 0.216 nan 8.190 nan 0.000 0.468 78 L N -0.007 121.092 121.223 -0.207 0.000 2.072 78 L HA -0.038 4.302 4.340 -0.000 0.000 0.205 78 L C 2.445 179.228 176.870 -0.146 0.000 1.079 78 L CA 2.024 56.715 54.840 -0.249 0.000 0.752 78 L CB -0.809 41.039 42.059 -0.350 0.000 0.906 78 L HN 0.382 nan 8.230 nan 0.000 0.436 79 E N 0.179 120.350 120.200 -0.048 0.000 2.023 79 E HA -0.233 4.117 4.350 -0.000 0.000 0.196 79 E C 2.002 178.599 176.600 -0.005 0.000 1.003 79 E CA 1.507 57.922 56.400 0.024 0.000 0.809 79 E CB -0.190 29.530 29.700 0.034 0.000 0.755 79 E HN 0.336 nan 8.360 nan 0.000 0.449 80 E N -0.265 119.922 120.200 -0.021 0.000 2.233 80 E HA -0.212 4.138 4.350 -0.000 0.000 0.199 80 E C 1.975 178.568 176.600 -0.013 0.000 1.004 80 E CA 0.906 57.300 56.400 -0.009 0.000 0.819 80 E CB -0.234 29.466 29.700 -0.001 0.000 0.738 80 E HN 0.242 nan 8.360 nan 0.000 0.478 81 L N 0.264 121.461 121.223 -0.044 0.000 2.375 81 L HA 0.025 4.365 4.340 -0.000 0.000 0.215 81 L C 2.309 179.131 176.870 -0.080 0.000 1.108 81 L CA 0.929 55.733 54.840 -0.060 0.000 0.830 81 L CB -0.134 41.870 42.059 -0.092 0.000 0.959 81 L HN -0.080 nan 8.230 nan 0.000 0.457 82 R N 0.199 120.650 120.500 -0.081 0.000 2.100 82 R HA -0.105 4.234 4.340 -0.000 0.000 0.220 82 R C 2.089 178.389 176.300 -0.000 0.000 1.091 82 R CA 1.189 57.251 56.100 -0.063 0.000 0.986 82 R CB 0.045 30.325 30.300 -0.035 0.000 0.888 82 R HN 0.410 nan 8.270 nan 0.000 0.444 83 K N 0.499 120.909 120.400 0.016 0.000 2.366 83 K HA -0.105 4.215 4.320 -0.000 0.000 0.198 83 K C 1.836 178.443 176.600 0.012 0.000 1.044 83 K CA 1.188 57.489 56.287 0.023 0.000 0.973 83 K CB 0.037 32.553 32.500 0.027 0.000 0.767 83 K HN -0.002 nan 8.250 nan 0.000 0.475 84 K N 0.687 121.088 120.400 0.001 0.000 2.103 84 K HA -0.039 4.281 4.320 -0.000 0.000 0.204 84 K C 0.443 177.040 176.600 -0.005 0.000 1.052 84 K CA 1.217 57.505 56.287 0.002 0.000 0.945 84 K CB -0.067 32.434 32.500 0.000 0.000 0.722 84 K HN 0.370 nan 8.250 nan 0.000 0.443 85 G N 0.992 109.780 108.800 -0.019 0.000 2.526 85 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.225 85 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.225 85 G C -0.314 174.557 174.900 -0.049 0.000 1.120 85 G CA -0.014 45.071 45.100 -0.024 0.000 0.904 85 G HN 0.392 nan 8.290 nan 0.000 0.498 86 N N -0.930 117.721 118.700 -0.082 0.000 2.113 86 N HA 0.150 4.890 4.740 -0.000 0.000 0.223 86 N C 0.436 175.848 175.510 -0.163 0.000 1.310 86 N CA -0.020 52.955 53.050 -0.125 0.000 0.896 86 N CB 1.147 39.555 38.487 -0.131 0.000 1.097 86 N HN 0.561 nan 8.380 nan 0.000 0.507 87 L N 1.054 122.171 121.223 -0.177 0.000 2.334 87 L HA 0.458 4.797 4.340 -0.000 0.000 0.276 87 L C -0.512 176.173 176.870 -0.308 0.000 1.014 87 L CA -0.343 54.340 54.840 -0.262 0.000 0.815 87 L CB 2.031 43.854 42.059 -0.393 0.000 1.268 87 L HN -0.112 nan 8.230 nan 0.000 0.428 88 E N 1.966 121.966 120.200 -0.334 0.000 2.404 88 E HA 0.435 4.785 4.350 -0.000 0.000 0.264 88 E C -1.802 174.515 176.600 -0.471 0.000 0.946 88 E CA -0.625 55.587 56.400 -0.313 0.000 0.806 88 E CB 1.692 31.342 29.700 -0.083 0.000 1.334 88 E HN 0.485 nan 8.360 nan 0.000 0.429 89 W N 0.146 121.486 121.300 0.067 0.000 2.869 89 W HA 0.431 5.091 4.660 -0.000 0.000 0.345 89 W C 0.392 176.941 176.519 0.051 0.000 1.191 89 W CA -0.503 56.887 57.345 0.075 0.000 1.104 89 W CB 0.645 30.136 29.460 0.051 0.000 1.471 89 W HN 0.452 nan 8.180 nan 0.000 0.612 90 L N 0.142 121.574 121.223 0.349 0.000 2.641 90 L HA 0.360 4.700 4.340 -0.000 0.000 0.207 90 L C -0.565 176.393 176.870 0.147 0.000 1.049 90 L CA 0.844 55.795 54.840 0.185 0.000 0.866 90 L CB -0.220 41.913 42.059 0.123 0.000 1.264 90 L HN 0.352 nan 8.230 nan 0.000 0.483 91 D N -0.700 119.792 120.400 0.154 0.000 2.419 91 D HA 0.338 4.978 4.640 -0.000 0.000 0.234 91 D C -0.629 175.675 176.300 0.007 0.000 1.014 91 D CA -0.575 53.468 54.000 0.071 0.000 0.919 91 D CB 0.891 41.727 40.800 0.060 0.000 1.366 91 D HN -0.018 nan 8.370 nan 0.000 0.490 92 K N 0.130 120.508 120.400 -0.036 0.000 2.965 92 K HA 0.206 4.526 4.320 -0.000 0.000 0.216 92 K C 0.179 176.720 176.600 -0.099 0.000 1.164 92 K CA -0.122 56.103 56.287 -0.102 0.000 1.153 92 K CB 0.294 32.742 32.500 -0.087 0.000 1.045 92 K HN 0.491 nan 8.250 nan 0.000 0.460 93 S N -0.913 114.739 115.700 -0.079 0.000 2.691 93 S HA 0.201 4.671 4.470 -0.000 0.000 0.241 93 S C 1.137 175.680 174.600 -0.094 0.000 1.077 93 S CA 0.136 58.293 58.200 -0.071 0.000 0.900 93 S CB 0.427 63.608 63.200 -0.032 0.000 0.805 93 S HN 0.175 nan 8.310 nan 0.000 0.529 94 K N 0.276 120.636 120.400 -0.068 0.000 2.914 94 K HA 0.186 4.506 4.320 -0.000 0.000 0.306 94 K C 0.521 177.199 176.600 0.130 0.000 2.946 94 K CA 1.598 57.840 56.287 -0.074 0.000 1.551 94 K CB -0.654 31.817 32.500 -0.048 0.000 3.258 94 K HN 0.534 nan 8.250 nan 0.000 0.397 95 S N -0.328 115.480 115.700 0.180 0.000 4.137 95 S HA -0.289 4.181 4.470 -0.000 0.000 0.550 95 S C 0.481 175.316 174.600 0.392 0.000 1.887 95 S CA 1.233 59.574 58.200 0.235 0.000 4.230 95 S CB -2.291 60.995 63.200 0.143 0.000 0.378 95 S HN 0.625 nan 8.310 nan 0.000 0.490 96 S N 3.003 118.887 115.700 0.307 0.000 2.584 96 S HA 0.661 5.131 4.470 -0.000 0.000 0.270 96 S C 0.003 174.796 174.600 0.322 0.000 1.346 96 S CA 0.242 58.583 58.200 0.235 0.000 1.018 96 S CB 0.003 63.253 63.200 0.084 0.000 0.899 96 S HN 1.287 nan 8.310 nan 0.000 0.542 97 F N -0.978 118.971 119.950 -0.002 0.000 2.779 97 F HA 0.815 5.342 4.527 -0.000 0.000 0.316 97 F C -1.793 173.928 175.800 -0.132 0.000 1.164 97 F CA -1.501 56.400 58.000 -0.165 0.000 0.924 97 F CB 1.019 39.816 39.000 -0.338 0.000 1.348 97 F HN 0.457 nan 8.300 nan 0.000 0.467 98 L N 2.373 123.619 121.223 0.038 0.000 2.455 98 L HA 0.742 5.082 4.340 -0.000 0.000 0.264 98 L C -1.689 175.174 176.870 -0.012 0.000 0.968 98 L CA -0.785 54.031 54.840 -0.041 0.000 0.827 98 L CB 1.949 43.962 42.059 -0.077 0.000 1.317 98 L HN 0.864 nan 8.230 nan 0.000 0.407 99 I N 4.189 124.713 120.570 -0.077 0.000 2.412 99 I HA 0.541 4.711 4.170 -0.000 0.000 0.296 99 I C -0.562 175.248 176.117 -0.513 0.000 0.987 99 I CA -0.084 61.069 61.300 -0.246 0.000 1.180 99 I CB 1.237 39.097 38.000 -0.234 0.000 1.340 99 I HN 0.751 nan 8.210 nan 0.000 0.455 100 M N 5.420 124.689 119.600 -0.552 0.000 2.849 100 M HA 0.511 4.991 4.480 -0.000 0.000 0.299 100 M C -1.291 174.547 176.300 -0.770 0.000 1.223 100 M CA -0.441 54.509 55.300 -0.584 0.000 0.856 100 M CB 1.705 34.165 32.600 -0.233 0.000 1.680 100 M HN 0.580 nan 8.290 nan 0.000 0.506 101 W N 0.000 121.309 121.300 0.015 0.000 2.388 101 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 101 W CA 0.000 57.351 57.345 0.011 0.000 1.226 101 W CB 0.000 29.463 29.460 0.005 0.000 1.126 101 W HN 0.000 nan 8.180 nan 0.000 0.535