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 1exh_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASSGPAGcQV LWGVNQWNTG FTANVTVKNT SSAPVDGWTL TFSFPSGQQV DATA SEQUENCE TQAWSSTVTQ SGSAVTVRNA PWNGSIPAGG TAQFGFNGSH TGTNAAPTAF DATA SEQUENCE SLNGTPcTVG 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 1 A HA 0.000 4.321 4.320 0.002 0.000 0.244 1 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.038 52.037 0.001 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 S N 3.812 119.512 115.700 0.000 0.000 2.994 2 S HA 0.292 4.761 4.470 -0.001 0.000 0.247 2 S C -0.749 173.850 174.600 -0.002 0.000 1.323 2 S CA 0.405 58.605 58.200 -0.001 0.000 1.246 2 S CB -0.883 62.317 63.200 -0.000 0.000 0.994 2 S HN 0.439 8.750 8.310 0.001 0.000 0.484 3 S N 0.212 115.911 115.700 -0.002 0.000 5.452 3 S HA 0.160 4.629 4.470 -0.003 0.000 0.133 3 S C -0.858 173.739 174.600 -0.005 0.000 1.088 3 S CA 0.460 58.658 58.200 -0.003 0.000 1.304 3 S CB 2.061 65.260 63.200 -0.002 0.000 2.087 3 S HN -0.469 7.738 8.310 -0.003 0.101 0.718 4 G N 3.014 111.810 108.800 -0.006 0.000 3.541 4 G HA2 -0.017 3.937 3.960 -0.010 0.000 0.236 4 G HA3 -0.017 3.938 3.960 -0.009 0.000 0.236 4 G C -2.413 172.480 174.900 -0.011 0.000 3.926 4 G CA -0.207 44.888 45.100 -0.009 0.000 0.465 4 G HN -0.127 8.160 8.290 -0.005 0.000 0.274 5 P HA 0.152 4.566 4.420 -0.010 0.000 0.321 5 P C -1.177 176.111 177.300 -0.021 0.000 1.338 5 P CA -0.746 62.346 63.100 -0.013 0.000 0.764 5 P CB 0.872 32.566 31.700 -0.010 0.000 1.641 6 A N -0.935 121.869 122.820 -0.027 0.000 2.599 6 A HA 0.005 4.303 4.320 -0.036 0.000 0.257 6 A C -0.570 176.986 177.584 -0.047 0.000 1.641 6 A CA -0.079 51.934 52.037 -0.040 0.000 0.842 6 A CB 1.132 20.100 19.000 -0.053 0.000 1.599 6 A HN 0.089 8.224 8.150 -0.024 0.000 0.585 7 G N -2.852 105.910 108.800 -0.064 0.000 5.362 7 G HA2 0.038 4.094 3.960 -0.072 0.000 0.208 7 G HA3 0.038 3.962 3.960 -0.061 0.000 0.208 7 G C -0.746 174.098 174.900 -0.093 0.000 1.166 7 G CA -0.600 44.457 45.100 -0.072 0.000 0.659 7 G HN -0.171 8.076 8.290 -0.072 0.000 0.249 8 c N -1.570 116.961 118.600 -0.114 0.000 2.946 8 c HA 0.125 4.670 4.570 -0.116 -0.044 0.257 8 c C -1.537 172.461 174.090 -0.153 0.000 1.644 8 c CA -1.096 55.150 56.329 -0.138 0.000 1.918 8 c CB 1.397 43.794 42.510 -0.189 0.000 2.002 8 c HN -0.285 7.876 8.230 -0.115 0.000 0.635 9 Q N -4.321 115.378 119.800 -0.169 0.000 2.647 9 Q HA 0.368 4.647 4.340 -0.238 -0.082 0.283 9 Q C -2.261 173.635 176.000 -0.174 0.000 0.943 9 Q CA -1.034 54.657 55.803 -0.188 0.000 0.813 9 Q CB 3.433 32.083 28.738 -0.148 0.000 1.477 9 Q HN 0.113 8.281 8.270 -0.169 0.000 0.393 10 V N -3.279 116.517 119.914 -0.198 0.000 2.686 10 V HA 0.718 4.977 4.120 -0.075 -0.184 0.306 10 V C -1.918 174.139 176.094 -0.061 0.000 1.065 10 V CA -2.604 59.633 62.300 -0.106 0.000 0.894 10 V CB 3.045 34.843 31.823 -0.041 0.000 1.004 10 V HN -0.073 7.948 8.190 -0.282 0.000 0.424 11 L N -0.545 120.666 121.223 -0.020 0.000 2.375 11 L HA 0.585 5.030 4.340 0.060 -0.070 0.268 11 L C -1.423 175.504 176.870 0.095 0.000 1.058 11 L CA -1.312 53.553 54.840 0.041 0.000 0.803 11 L CB 1.315 43.383 42.059 0.015 0.000 1.212 11 L HN -0.135 8.074 8.230 -0.034 0.000 0.451 12 W N 0.740 122.041 121.300 0.001 0.000 2.606 12 W HA 0.230 4.904 4.660 0.024 0.000 0.332 12 W C -0.458 176.061 176.519 -0.000 0.000 1.052 12 W CA -0.252 57.108 57.345 0.024 0.000 1.223 12 W CB 3.323 32.824 29.460 0.069 0.000 1.383 12 W HN 0.182 8.527 8.180 0.277 0.000 0.524 13 G N 7.356 116.246 108.800 0.150 0.000 4.160 13 G HA2 0.092 4.151 3.960 0.166 0.000 0.341 13 G HA3 0.092 4.116 3.960 0.028 -0.047 0.341 13 G C -1.383 173.644 174.900 0.211 0.000 1.510 13 G CA -0.651 44.532 45.100 0.139 0.000 1.011 13 G HN -0.308 7.778 8.290 -0.224 0.069 0.491 14 V N 3.387 123.532 119.914 0.385 0.000 2.843 14 V HA -0.104 4.405 4.120 0.394 -0.152 0.305 14 V C -1.041 175.137 176.094 0.139 0.000 1.065 14 V CA -0.171 62.310 62.300 0.303 0.000 1.116 14 V CB 1.074 33.012 31.823 0.191 0.000 0.968 14 V HN -0.145 8.296 8.190 0.419 0.000 0.487 15 N N 7.339 126.098 118.700 0.098 0.000 2.732 15 N HA 0.044 4.834 4.740 0.083 0.000 0.247 15 N C -2.113 173.368 175.510 -0.048 0.000 1.305 15 N CA -0.022 53.076 53.050 0.080 0.000 0.762 15 N CB 1.524 40.110 38.487 0.164 0.000 1.361 15 N HN 0.001 8.449 8.380 0.113 0.000 0.545 16 Q N 4.512 124.259 119.800 -0.089 0.000 2.296 16 Q HA 0.213 4.424 4.340 -0.522 -0.184 0.257 16 Q C -0.368 175.589 176.000 -0.073 0.000 0.942 16 Q CA -0.911 54.738 55.803 -0.256 0.000 0.939 16 Q CB 0.158 28.709 28.738 -0.313 0.000 1.198 16 Q HN 0.100 8.345 8.270 -0.041 0.000 0.429 17 W N 4.174 125.537 121.300 0.105 0.000 2.475 17 W HA 0.248 4.946 4.660 0.062 0.000 0.317 17 W C -0.974 175.613 176.519 0.113 0.000 1.046 17 W CA -1.961 55.433 57.345 0.082 0.000 1.215 17 W CB 0.933 30.425 29.460 0.054 0.000 1.335 17 W HN -0.224 7.287 8.180 -1.114 0.000 0.471 18 N N 2.754 121.616 118.700 0.269 0.000 2.776 18 N HA -0.555 4.279 4.740 0.156 0.000 0.168 18 N C -0.957 174.654 175.510 0.168 0.000 0.289 18 N CA 2.433 55.608 53.050 0.207 0.000 1.789 18 N CB -0.400 38.243 38.487 0.260 0.000 1.284 18 N HN 0.421 8.943 8.380 0.236 0.000 0.405 19 T N 0.862 115.494 114.554 0.130 0.000 3.170 19 T HA 0.080 4.615 4.350 0.170 -0.083 0.315 19 T C -2.021 172.604 174.700 -0.124 0.000 0.967 19 T CA -0.060 62.026 62.100 -0.025 0.000 1.024 19 T CB 1.609 70.385 68.868 -0.153 0.000 1.018 19 T HN 0.092 8.467 8.240 0.220 -0.003 0.449 20 G N 7.616 116.343 108.800 -0.122 0.000 2.315 20 G HA2 -0.080 3.930 3.960 -0.195 0.000 0.197 20 G HA3 -0.080 3.621 3.960 -0.433 0.000 0.197 20 G C -2.132 172.289 174.900 -0.798 0.000 2.750 20 G CA 0.411 45.266 45.100 -0.408 0.000 0.960 20 G HN 0.758 9.472 8.290 0.706 0.000 0.557 21 F N 2.712 122.520 119.950 -0.237 0.000 2.444 21 F HA 0.267 4.590 4.527 -0.556 -0.129 0.360 21 F C -2.081 173.545 175.800 -0.290 0.000 1.106 21 F CA -3.028 54.759 58.000 -0.355 0.000 1.170 21 F CB 0.186 39.065 39.000 -0.202 0.000 1.113 21 F HN 0.371 8.899 8.300 0.380 0.000 0.521 22 T N 9.405 123.675 114.554 -0.474 0.000 2.738 22 T HA 0.437 4.683 4.350 -0.509 -0.201 0.298 22 T C -1.033 173.570 174.700 -0.163 0.000 0.962 22 T CA -0.301 61.598 62.100 -0.334 0.000 0.972 22 T CB 1.024 69.892 68.868 0.000 0.000 0.928 22 T HN -0.041 7.798 8.240 -0.484 0.111 0.474 23 A N 8.471 131.047 122.820 -0.407 0.000 2.276 23 A HA 0.232 4.734 4.320 0.119 -0.111 0.300 23 A C -2.068 175.092 177.584 -0.708 0.000 1.235 23 A CA -1.773 50.049 52.037 -0.359 0.000 0.867 23 A CB 1.148 19.931 19.000 -0.362 0.000 1.137 23 A HN 0.412 8.062 8.150 -0.833 0.000 0.527 24 N N 5.780 124.216 118.700 -0.440 0.000 2.558 24 N HA 0.127 4.626 4.740 -0.402 0.000 0.233 24 N C -1.461 173.753 175.510 -0.493 0.000 1.038 24 N CA -0.308 52.515 53.050 -0.379 0.000 0.934 24 N CB 0.947 39.345 38.487 -0.149 0.000 1.175 24 N HN 0.156 8.246 8.380 -0.236 0.148 0.512 25 V N 7.177 126.650 119.914 -0.735 0.000 2.743 25 V HA 0.476 4.501 4.120 -0.522 -0.218 0.301 25 V C -0.249 175.648 176.094 -0.328 0.000 1.057 25 V CA -1.282 60.625 62.300 -0.656 0.000 1.006 25 V CB 2.145 33.349 31.823 -1.031 0.000 1.024 25 V HN 0.315 7.967 8.190 -0.897 0.000 0.473 26 T N 8.411 122.876 114.554 -0.147 0.000 2.985 26 T HA 0.291 4.775 4.350 0.017 -0.123 0.315 26 T C -1.033 173.673 174.700 0.010 0.000 1.001 26 T CA -0.982 61.103 62.100 -0.025 0.000 1.016 26 T CB 0.466 69.318 68.868 -0.026 0.000 0.993 26 T HN 0.004 8.156 8.240 -0.146 0.000 0.454 27 V N 7.079 127.036 119.914 0.071 0.000 2.811 27 V HA -0.038 4.165 4.120 -0.049 -0.113 0.302 27 V C -0.403 175.665 176.094 -0.043 0.000 1.063 27 V CA 0.534 62.828 62.300 -0.010 0.000 1.088 27 V CB 0.497 32.300 31.823 -0.032 0.000 0.982 27 V HN -0.157 8.044 8.190 0.153 0.081 0.485 28 K N 5.837 126.180 120.400 -0.095 0.000 2.690 28 K HA 0.441 4.869 4.320 -0.050 -0.138 0.243 28 K C -2.223 174.315 176.600 -0.104 0.000 0.982 28 K CA -1.224 55.017 56.287 -0.077 0.000 0.955 28 K CB 2.226 34.688 32.500 -0.063 0.000 1.185 28 K HN 0.752 8.921 8.250 -0.135 0.000 0.467 29 N N 5.655 124.297 118.700 -0.096 0.000 2.456 29 N HA 0.121 4.787 4.740 -0.123 0.000 0.288 29 N C -1.415 174.057 175.510 -0.063 0.000 1.059 29 N CA -0.112 52.878 53.050 -0.100 0.000 0.946 29 N CB 2.137 40.563 38.487 -0.102 0.000 1.150 29 N HN -0.077 8.259 8.380 -0.073 0.000 0.479 30 T N 3.954 118.471 114.554 -0.061 0.000 3.186 30 T HA 0.263 4.734 4.350 -0.034 -0.141 0.292 30 T C 0.277 174.954 174.700 -0.038 0.000 0.915 30 T CA -1.265 60.809 62.100 -0.043 0.000 0.902 30 T CB 0.610 69.453 68.868 -0.043 0.000 1.192 30 T HN 0.403 8.600 8.240 -0.073 0.000 0.563 31 S N 2.818 118.491 115.700 -0.045 0.000 2.462 31 S HA -0.186 4.263 4.470 -0.035 0.000 0.219 31 S C -0.321 174.264 174.600 -0.025 0.000 1.048 31 S CA 2.215 60.393 58.200 -0.036 0.000 1.119 31 S CB -0.092 63.084 63.200 -0.040 0.000 1.100 31 S HN 0.118 8.394 8.310 -0.057 0.000 0.411 32 S N -0.677 115.010 115.700 -0.022 0.000 3.572 32 S HA -0.028 4.434 4.470 -0.012 0.000 0.116 32 S C -2.165 172.430 174.600 -0.008 0.000 0.834 32 S CA 0.140 58.332 58.200 -0.013 0.000 0.803 32 S CB -0.658 62.536 63.200 -0.011 0.000 1.335 32 S HN -0.168 8.127 8.310 -0.026 0.000 0.650 33 A N 0.909 123.725 122.820 -0.006 0.000 2.594 33 A HA 0.267 4.589 4.320 0.003 0.000 0.296 33 A C -3.377 174.212 177.584 0.009 0.000 1.056 33 A CA -1.047 50.991 52.037 0.002 0.000 0.693 33 A CB 1.435 20.436 19.000 0.001 0.000 1.278 33 A HN -0.310 7.835 8.150 -0.009 0.000 0.408 34 P HA 0.087 4.521 4.420 0.023 0.000 0.271 34 P C -1.345 175.977 177.300 0.037 0.000 1.380 34 P CA -0.448 62.666 63.100 0.024 0.000 0.992 34 P CB -0.805 30.908 31.700 0.022 0.000 1.230 35 V N 6.045 125.987 119.914 0.047 0.000 2.381 35 V HA -0.214 3.961 4.120 0.091 0.000 0.257 35 V C -1.365 174.789 176.094 0.099 0.000 1.057 35 V CA -0.579 61.775 62.300 0.090 0.000 1.013 35 V CB -1.328 30.555 31.823 0.101 0.000 1.069 35 V HN -0.236 7.977 8.190 0.037 0.000 0.484 36 D N 7.553 127.997 120.400 0.073 0.000 3.088 36 D HA 0.227 5.003 4.640 0.029 -0.119 0.310 36 D C -0.370 175.920 176.300 -0.016 0.000 1.351 36 D CA -1.644 52.374 54.000 0.030 0.000 0.921 36 D CB -0.009 40.803 40.800 0.020 0.000 1.045 36 D HN -0.413 7.998 8.370 0.069 0.000 0.504 37 G N 0.701 109.489 108.800 -0.020 0.000 2.617 37 G HA2 -0.259 3.724 3.960 -0.493 0.000 0.686 37 G HA3 -0.259 3.550 3.960 -0.251 0.000 0.686 37 G C -2.479 172.361 174.900 -0.099 0.000 1.214 37 G CA -0.136 44.817 45.100 -0.244 0.000 0.796 37 G HN 0.114 8.345 8.290 0.090 0.114 0.654 38 W N -2.674 118.544 121.300 -0.137 0.000 2.881 38 W HA 0.250 4.861 4.660 -0.082 0.000 0.380 38 W C -3.156 173.291 176.519 -0.119 0.000 1.170 38 W CA -1.255 56.028 57.345 -0.103 0.000 1.171 38 W CB 1.091 30.503 29.460 -0.081 0.000 1.464 38 W HN 0.669 8.431 8.180 -1.079 -0.229 0.574 39 T N 1.404 116.229 114.554 0.451 0.000 3.078 39 T HA 0.540 5.210 4.350 0.126 -0.245 0.328 39 T C -1.395 173.520 174.700 0.359 0.000 0.987 39 T CA -0.246 62.019 62.100 0.274 0.000 1.049 39 T CB 0.674 69.579 68.868 0.062 0.000 1.011 39 T HN -0.098 8.415 8.240 0.455 0.000 0.463 40 L N 3.584 125.104 121.223 0.494 0.000 2.472 40 L HA 0.837 5.305 4.340 0.180 -0.020 0.256 40 L C -1.541 175.463 176.870 0.223 0.000 1.111 40 L CA -1.638 53.362 54.840 0.268 0.000 0.800 40 L CB 1.981 44.148 42.059 0.181 0.000 1.286 40 L HN -0.046 8.669 8.230 0.808 0.000 0.479 41 T N -2.086 112.623 114.554 0.259 0.000 2.827 41 T HA 0.417 4.913 4.350 0.075 -0.100 0.328 41 T C -1.614 173.291 174.700 0.341 0.000 1.598 41 T CA 0.629 62.840 62.100 0.184 0.000 1.043 41 T CB 2.904 71.803 68.868 0.052 0.000 1.447 41 T HN 0.104 8.412 8.240 0.281 0.100 0.491 42 F N 0.530 120.396 119.950 -0.139 0.000 4.680 42 F HA 0.281 4.762 4.527 -0.078 0.000 0.327 42 F C -3.075 172.597 175.800 -0.214 0.000 0.896 42 F CA 0.177 58.073 58.000 -0.173 0.000 0.800 42 F CB 0.396 39.204 39.000 -0.320 0.000 1.991 42 F HN 0.454 8.530 8.300 -0.373 0.000 0.469 43 S N -0.923 114.572 115.700 -0.342 0.000 2.543 43 S HA 0.141 4.346 4.470 -0.594 -0.091 0.274 43 S C -2.052 172.406 174.600 -0.237 0.000 1.149 43 S CA -0.171 57.800 58.200 -0.382 0.000 0.866 43 S CB 2.524 65.664 63.200 -0.099 0.000 1.111 43 S HN -0.354 8.143 8.310 0.311 0.000 0.457 44 F N 4.223 124.093 119.950 -0.133 0.000 2.444 44 F HA 0.269 4.841 4.527 0.075 0.000 0.360 44 F C -0.412 175.386 175.800 -0.003 0.000 1.106 44 F CA -1.782 56.213 58.000 -0.009 0.000 1.170 44 F CB 0.011 39.012 39.000 0.000 0.000 1.113 44 F HN -0.370 7.869 8.300 -0.103 0.000 0.521 45 P HA -0.164 4.308 4.420 0.087 0.000 0.208 45 P C -0.484 176.862 177.300 0.076 0.000 1.195 45 P CA 0.973 64.138 63.100 0.108 0.000 0.927 45 P CB 0.422 32.162 31.700 0.067 0.000 0.778 46 S N -0.261 115.465 115.700 0.043 0.000 2.106 46 S HA -0.101 4.372 4.470 0.005 0.000 0.185 46 S C 0.490 175.096 174.600 0.010 0.000 1.399 46 S CA 1.151 59.352 58.200 0.002 0.000 1.494 46 S CB 0.980 64.151 63.200 -0.049 0.000 0.576 46 S HN -0.454 7.877 8.310 0.035 0.000 0.391 47 G N 0.031 108.814 108.800 -0.027 0.000 4.804 47 G HA2 0.207 4.169 3.960 0.004 0.000 0.310 47 G HA3 0.207 4.158 3.960 -0.014 0.000 0.310 47 G C -2.024 172.832 174.900 -0.072 0.000 1.389 47 G CA -0.801 44.285 45.100 -0.023 0.000 1.106 47 G HN 0.397 8.660 8.290 -0.044 0.000 0.595 48 Q N 0.696 120.370 119.800 -0.210 0.000 2.465 48 Q HA -0.154 4.283 4.340 -0.040 -0.120 0.237 48 Q C 0.000 175.860 176.000 -0.234 0.000 1.288 48 Q CA 0.093 55.685 55.803 -0.352 0.000 0.888 48 Q CB -1.283 26.680 28.738 -1.292 0.000 1.570 48 Q HN -0.080 8.023 8.270 -0.185 0.056 0.532 49 Q N 3.984 123.779 119.800 -0.008 0.000 2.513 49 Q HA 0.015 4.361 4.340 0.009 0.000 0.227 49 Q C -1.059 174.964 176.000 0.038 0.000 1.257 49 Q CA -1.387 54.423 55.803 0.013 0.000 0.915 49 Q CB -1.262 27.486 28.738 0.017 0.000 1.507 49 Q HN 0.089 8.374 8.270 0.042 0.011 0.543 50 V N 4.444 124.391 119.914 0.055 0.000 2.715 50 V HA -0.195 3.985 4.120 0.100 0.000 0.299 50 V C -1.115 175.038 176.094 0.098 0.000 1.054 50 V CA 0.597 62.970 62.300 0.120 0.000 1.077 50 V CB 0.984 32.924 31.823 0.196 0.000 0.972 50 V HN -0.145 8.043 8.190 0.034 0.022 0.484 51 T N 7.206 121.830 114.554 0.116 0.000 3.550 51 T HA 0.138 4.537 4.350 0.082 0.000 0.261 51 T C -0.261 174.520 174.700 0.136 0.000 0.990 51 T CA 0.238 62.398 62.100 0.100 0.000 1.142 51 T CB 1.604 70.517 68.868 0.075 0.000 1.173 51 T HN -0.096 8.231 8.240 0.145 0.000 0.405 52 Q N 2.537 122.433 119.800 0.159 0.000 2.314 52 Q HA 0.020 4.459 4.340 0.166 0.000 0.258 52 Q C -1.772 174.397 176.000 0.281 0.000 0.954 52 Q CA 0.582 56.500 55.803 0.191 0.000 0.890 52 Q CB 1.241 30.084 28.738 0.174 0.000 1.210 52 Q HN -0.472 7.883 8.270 0.142 0.000 0.410 53 A N 3.830 126.825 122.820 0.292 0.000 2.587 53 A HA 0.743 5.517 4.320 0.480 -0.165 0.293 53 A C -2.381 175.471 177.584 0.445 0.000 1.087 53 A CA -1.059 51.207 52.037 0.382 0.000 0.692 53 A CB 3.914 23.083 19.000 0.281 0.000 1.291 53 A HN 0.129 8.430 8.150 0.250 0.000 0.407 54 W N 2.788 124.242 121.300 0.256 0.000 3.372 54 W HA 0.186 4.960 4.660 0.190 0.000 0.315 54 W C -1.743 174.926 176.519 0.249 0.000 1.223 54 W CA -0.407 57.068 57.345 0.217 0.000 1.202 54 W CB 2.681 32.249 29.460 0.181 0.000 1.367 54 W HN 0.479 8.966 8.180 0.512 0.000 0.531 55 S N 2.491 117.373 115.700 -1.363 0.000 3.561 55 S HA -0.391 3.577 4.470 -1.093 -0.154 0.318 55 S C -2.233 172.058 174.600 -0.514 0.000 1.181 55 S CA 1.281 58.865 58.200 -1.027 0.000 0.916 55 S CB -0.531 62.220 63.200 -0.749 0.000 0.966 55 S HN 0.362 7.632 8.310 -1.734 0.000 0.550 56 S N -3.471 111.985 115.700 -0.407 0.000 2.586 56 S HA 0.130 4.213 4.470 -0.645 0.000 0.296 56 S C -1.053 173.355 174.600 -0.320 0.000 1.120 56 S CA 0.052 57.979 58.200 -0.456 0.000 0.927 56 S CB 2.425 65.325 63.200 -0.501 0.000 1.114 56 S HN -0.468 7.602 8.310 -0.353 0.029 0.453 57 T N 8.989 123.316 114.554 -0.378 0.000 3.945 57 T HA 0.106 4.369 4.350 -0.146 0.000 0.306 57 T C -0.059 174.507 174.700 -0.223 0.000 1.475 57 T CA -0.334 61.624 62.100 -0.236 0.000 1.177 57 T CB -1.831 66.896 68.868 -0.235 0.000 1.272 57 T HN 0.116 7.944 8.240 -0.511 0.106 0.930 58 V N 2.792 122.598 119.914 -0.180 0.000 2.963 58 V HA 0.586 4.747 4.120 -0.229 -0.178 0.306 58 V C -0.147 175.877 176.094 -0.118 0.000 1.077 58 V CA -0.643 61.553 62.300 -0.174 0.000 1.124 58 V CB 0.959 32.694 31.823 -0.147 0.000 0.987 58 V HN -0.043 8.022 8.190 -0.130 0.047 0.487 59 T N 2.472 116.949 114.554 -0.127 0.000 3.548 59 T HA 0.226 4.540 4.350 -0.059 0.000 0.329 59 T C -1.529 173.114 174.700 -0.095 0.000 0.960 59 T CA -0.790 61.256 62.100 -0.089 0.000 1.041 59 T CB 1.032 69.847 68.868 -0.088 0.000 1.065 59 T HN 0.487 8.628 8.240 -0.165 0.000 0.459 60 Q N 5.701 125.470 119.800 -0.052 0.000 2.349 60 Q HA 0.320 4.766 4.340 -0.082 -0.154 0.254 60 Q C -0.416 175.563 176.000 -0.035 0.000 0.980 60 Q CA -1.429 54.353 55.803 -0.036 0.000 0.924 60 Q CB 0.354 29.116 28.738 0.039 0.000 1.209 60 Q HN 0.085 8.337 8.270 -0.029 0.000 0.445 61 S N 4.521 120.185 115.700 -0.059 0.000 3.036 61 S HA 0.025 4.475 4.470 -0.034 0.000 0.301 61 S C 0.750 175.334 174.600 -0.027 0.000 1.205 61 S CA -0.778 57.396 58.200 -0.044 0.000 0.999 61 S CB -0.928 62.237 63.200 -0.058 0.000 1.337 61 S HN 0.162 8.329 8.310 -0.095 0.086 0.515 62 G N 7.892 116.686 108.800 -0.010 0.000 5.266 62 G HA2 -0.400 3.562 3.960 0.003 0.000 0.262 62 G HA3 -0.400 3.558 3.960 -0.004 0.000 0.262 62 G C -0.472 174.435 174.900 0.013 0.000 1.359 62 G CA 1.494 46.594 45.100 0.000 0.000 0.955 62 G HN 0.129 8.414 8.290 -0.008 0.000 0.754 63 S N 2.920 118.626 115.700 0.009 0.000 2.648 63 S HA 0.161 4.668 4.470 0.062 0.000 0.270 63 S C -0.884 173.728 174.600 0.021 0.000 1.080 63 S CA -0.547 57.674 58.200 0.035 0.000 1.159 63 S CB 1.444 64.661 63.200 0.030 0.000 1.091 63 S HN 0.210 8.467 8.310 -0.008 0.048 0.605 64 A N 1.457 124.248 122.820 -0.047 0.000 2.257 64 A HA 0.554 4.766 4.320 -0.181 0.000 0.290 64 A C -1.663 175.767 177.584 -0.258 0.000 1.201 64 A CA -0.978 50.965 52.037 -0.158 0.000 0.863 64 A CB 1.158 20.075 19.000 -0.140 0.000 1.256 64 A HN -0.469 7.657 8.150 -0.040 0.000 0.506 65 V N -4.037 115.578 119.914 -0.499 0.000 3.188 65 V HA 0.525 4.603 4.120 -0.335 -0.159 0.305 65 V C -0.952 174.846 176.094 -0.492 0.000 1.232 65 V CA -0.831 61.125 62.300 -0.574 0.000 1.043 65 V CB 5.376 36.560 31.823 -1.064 0.000 1.068 65 V HN -0.117 7.735 8.190 -0.563 0.000 0.439 66 T N 4.867 119.225 114.554 -0.328 0.000 3.012 66 T HA 0.362 4.790 4.350 -0.131 -0.156 0.330 66 T C -2.282 172.323 174.700 -0.158 0.000 1.321 66 T CA -0.219 61.774 62.100 -0.178 0.000 1.067 66 T CB 2.935 71.730 68.868 -0.123 0.000 1.235 66 T HN 0.018 8.077 8.240 -0.301 0.000 0.479 67 V N 3.293 123.150 119.914 -0.095 0.000 2.524 67 V HA 0.335 4.483 4.120 -0.269 -0.189 0.297 67 V C -1.601 174.310 176.094 -0.305 0.000 1.035 67 V CA -1.210 60.952 62.300 -0.230 0.000 0.867 67 V CB 2.117 33.736 31.823 -0.340 0.000 1.004 67 V HN 0.369 8.567 8.190 0.013 0.000 0.426 68 R N 6.340 126.606 120.500 -0.390 0.000 2.391 68 R HA 0.519 4.773 4.340 -0.491 -0.208 0.310 68 R C -1.170 174.677 176.300 -0.754 0.000 1.174 68 R CA -1.966 53.840 56.100 -0.490 0.000 1.118 68 R CB -0.696 29.426 30.300 -0.297 0.000 1.134 68 R HN 0.174 8.139 8.270 -0.332 0.106 0.524 69 N N 2.893 120.807 118.700 -1.310 0.000 2.452 69 N HA -0.104 4.047 4.740 -0.981 0.000 0.266 69 N C -0.431 174.451 175.510 -1.047 0.000 1.175 69 N CA -0.480 51.796 53.050 -1.289 0.000 0.945 69 N CB 0.751 38.188 38.487 -1.750 0.000 1.063 69 N HN -0.480 6.786 8.380 -1.856 0.000 0.472 70 A N 3.903 126.148 122.820 -0.958 0.000 2.609 70 A HA -0.116 3.844 4.320 -0.600 0.000 0.235 70 A C -0.719 176.313 177.584 -0.920 0.000 1.092 70 A CA -0.167 51.285 52.037 -0.975 0.000 0.780 70 A CB -0.973 16.992 19.000 -1.725 0.000 1.031 70 A HN 0.447 8.042 8.150 -0.925 0.000 0.515 71 P HA -0.056 4.205 4.420 -0.265 0.000 0.217 71 P C 0.293 177.464 177.300 -0.214 0.000 1.151 71 P CA 2.265 65.194 63.100 -0.286 0.000 0.828 71 P CB 0.236 31.905 31.700 -0.052 0.000 0.788 72 W N -4.023 117.230 121.300 -0.080 0.000 2.380 72 W HA -0.219 4.427 4.660 -0.022 0.000 0.317 72 W C 0.776 177.271 176.519 -0.041 0.000 1.196 72 W CA 1.670 58.989 57.345 -0.044 0.000 1.307 72 W CB -1.795 27.644 29.460 -0.035 0.000 1.157 72 W HN -0.316 7.449 8.180 -0.692 0.000 0.483 73 N N -0.960 117.468 118.700 -0.454 0.000 2.571 73 N HA -0.109 4.643 4.740 0.020 0.000 0.189 73 N C -0.075 175.265 175.510 -0.283 0.000 1.154 73 N CA 0.826 53.679 53.050 -0.328 0.000 0.907 73 N CB -0.620 37.438 38.487 -0.716 0.000 0.977 73 N HN -0.235 7.170 8.380 -1.625 0.000 0.449 74 G N -2.916 105.689 108.800 -0.325 0.000 4.331 74 G HA2 0.098 4.072 3.960 0.024 0.000 0.299 74 G HA3 0.098 3.966 3.960 -0.336 -0.109 0.299 74 G C -1.912 172.979 174.900 -0.016 0.000 1.158 74 G CA -1.047 43.959 45.100 -0.157 0.000 0.916 74 G HN -0.211 7.681 8.290 -0.408 0.153 0.553 75 S N 1.352 117.060 115.700 0.014 0.000 2.979 75 S HA 0.251 4.857 4.470 0.041 -0.111 0.210 75 S C -0.757 173.880 174.600 0.062 0.000 1.364 75 S CA -0.607 57.621 58.200 0.046 0.000 1.208 75 S CB -0.583 62.652 63.200 0.059 0.000 1.167 75 S HN -0.591 7.659 8.310 0.009 0.065 0.519 76 I N 2.437 123.053 120.570 0.077 0.000 2.377 76 I HA 0.541 4.745 4.170 0.056 0.000 0.293 76 I C -3.215 172.930 176.117 0.047 0.000 0.987 76 I CA -3.915 57.423 61.300 0.063 0.000 1.185 76 I CB 3.102 41.145 38.000 0.072 0.000 1.341 76 I HN -0.374 7.832 8.210 0.101 0.064 0.455 77 P HA 0.259 4.694 4.420 0.025 0.000 0.274 77 P C -0.541 176.765 177.300 0.011 0.000 1.231 77 P CA -0.771 62.342 63.100 0.023 0.000 0.790 77 P CB 1.067 32.779 31.700 0.020 0.000 0.951 78 A N -0.249 122.574 122.820 0.006 0.000 1.968 78 A HA -0.328 4.074 4.320 -0.011 -0.089 0.227 78 A C 1.133 178.710 177.584 -0.013 0.000 1.381 78 A CA 2.938 54.971 52.037 -0.006 0.000 0.697 78 A CB -0.143 18.854 19.000 -0.005 0.000 0.836 78 A HN 0.256 8.412 8.150 0.009 0.000 0.497 79 G N -4.750 104.047 108.800 -0.006 0.000 3.963 79 G HA2 0.101 4.188 3.960 -0.016 0.000 0.315 79 G HA3 0.101 4.057 3.960 -0.007 0.000 0.315 79 G C -1.510 173.388 174.900 -0.003 0.000 1.254 79 G CA -0.537 44.557 45.100 -0.009 0.000 1.395 79 G HN -0.274 7.997 8.290 -0.001 0.019 0.538 80 G N 0.420 109.218 108.800 -0.004 0.000 2.782 80 G HA2 0.339 4.303 3.960 0.007 0.000 0.304 80 G HA3 0.339 4.309 3.960 0.015 0.000 0.304 80 G C -3.042 171.860 174.900 0.003 0.000 1.315 80 G CA -0.009 45.095 45.100 0.006 0.000 0.791 80 G HN -0.477 7.762 8.290 -0.012 0.043 0.519 81 T N -4.019 110.546 114.554 0.019 0.000 2.864 81 T HA 0.451 4.884 4.350 0.003 -0.082 0.299 81 T C -1.868 172.867 174.700 0.059 0.000 1.166 81 T CA -1.955 60.158 62.100 0.023 0.000 1.007 81 T CB 3.574 72.454 68.868 0.019 0.000 1.219 81 T HN -0.112 8.145 8.240 0.028 0.000 0.506 82 A N -0.844 122.026 122.820 0.083 0.000 2.475 82 A HA 0.313 4.707 4.320 0.123 0.000 0.281 82 A C -2.478 175.202 177.584 0.160 0.000 1.263 82 A CA -1.730 50.395 52.037 0.146 0.000 0.776 82 A CB 3.009 22.165 19.000 0.259 0.000 1.347 82 A HN 0.522 8.579 8.150 0.060 0.129 0.443 83 Q N -1.826 118.096 119.800 0.203 0.000 2.503 83 Q HA 0.186 4.745 4.340 0.185 -0.107 0.268 83 Q C -2.258 173.903 176.000 0.267 0.000 0.982 83 Q CA -0.084 55.833 55.803 0.190 0.000 0.907 83 Q CB 3.195 31.995 28.738 0.103 0.000 1.467 83 Q HN 0.170 8.558 8.270 0.196 0.000 0.394 84 F N 1.159 121.148 119.950 0.066 0.000 2.831 84 F HA 0.506 5.054 4.527 0.035 0.000 0.318 84 F C -3.071 172.796 175.800 0.112 0.000 1.174 84 F CA -1.053 56.984 58.000 0.062 0.000 0.918 84 F CB 2.261 41.281 39.000 0.034 0.000 1.364 84 F HN 0.505 8.779 8.300 -0.043 0.000 0.475 85 G N -3.670 105.224 108.800 0.156 0.000 2.559 85 G HA2 0.649 4.362 3.960 -0.575 0.000 0.291 85 G HA3 0.649 4.515 3.960 -0.161 -0.003 0.291 85 G C -3.423 171.702 174.900 0.376 0.000 1.424 85 G CA 0.231 45.277 45.100 -0.091 0.000 0.786 85 G HN -0.311 8.307 8.290 0.546 0.000 0.485 86 F N -6.516 113.498 119.950 0.107 0.000 2.741 86 F HA 0.752 5.462 4.527 0.181 -0.073 0.313 86 F C -3.027 172.779 175.800 0.010 0.000 1.153 86 F CA -2.063 56.021 58.000 0.141 0.000 0.931 86 F CB 2.384 41.511 39.000 0.212 0.000 1.335 86 F HN -0.105 7.607 8.300 -0.981 0.000 0.460 87 N N -0.369 118.417 118.700 0.144 0.000 2.483 87 N HA 0.345 5.019 4.740 -0.354 -0.146 0.267 87 N C -0.918 174.500 175.510 -0.152 0.000 0.998 87 N CA -0.904 52.095 53.050 -0.086 0.000 0.918 87 N CB 1.869 40.448 38.487 0.152 0.000 1.215 87 N HN 0.465 8.894 8.380 0.279 0.118 0.500 88 G N 0.174 108.603 108.800 -0.618 0.000 2.519 88 G HA2 0.666 4.659 3.960 -0.114 0.000 0.307 88 G HA3 0.666 4.416 3.960 -0.338 0.007 0.307 88 G C -2.615 172.146 174.900 -0.232 0.000 1.266 88 G CA -1.611 43.260 45.100 -0.383 0.000 0.970 88 G HN 0.361 7.895 8.290 -1.259 0.000 0.481 89 S N 0.998 116.691 115.700 -0.011 0.000 2.545 89 S HA 0.177 4.573 4.470 -0.124 0.000 0.275 89 S C -0.406 174.230 174.600 0.059 0.000 1.299 89 S CA -0.635 57.539 58.200 -0.044 0.000 1.048 89 S CB 1.256 64.404 63.200 -0.086 0.000 0.938 89 S HN -0.280 8.026 8.310 -0.006 0.000 0.496 90 H N 2.798 121.950 119.070 0.138 0.000 3.424 90 H HA 0.440 5.003 4.556 0.013 0.000 0.249 90 H C 0.237 175.560 175.328 -0.008 0.000 1.664 90 H CA -1.492 54.583 56.048 0.044 0.000 1.629 90 H CB 2.169 31.927 29.762 -0.007 0.000 1.444 90 H HN 0.274 7.882 8.280 -1.120 0.000 0.927 91 T N -5.491 109.144 114.554 0.134 0.000 3.328 91 T HA 0.027 4.387 4.350 0.016 0.000 0.297 91 T C 0.202 174.956 174.700 0.091 0.000 0.882 91 T CA 0.069 62.205 62.100 0.060 0.000 0.906 91 T CB 1.459 70.329 68.868 0.005 0.000 1.210 91 T HN 0.152 8.515 8.240 0.205 0.000 0.631 92 G N 3.766 112.629 108.800 0.105 0.000 2.970 92 G HA2 -0.276 3.665 3.960 -0.032 0.000 0.249 92 G HA3 -0.276 3.696 3.960 0.020 0.000 0.249 92 G C -1.421 173.458 174.900 -0.035 0.000 1.113 92 G CA 0.442 45.548 45.100 0.010 0.000 1.119 92 G HN 0.044 8.426 8.290 0.153 0.000 0.552 93 T N -0.053 114.455 114.554 -0.077 0.000 2.649 93 T HA 0.083 4.393 4.350 -0.068 0.000 0.305 93 T C -1.562 173.061 174.700 -0.127 0.000 1.409 93 T CA -1.680 60.371 62.100 -0.081 0.000 1.021 93 T CB 1.563 70.399 68.868 -0.055 0.000 1.726 93 T HN -0.257 7.919 8.240 -0.108 0.000 0.475 94 N N 1.461 120.100 118.700 -0.101 0.000 2.447 94 N HA -0.191 4.463 4.740 -0.142 0.000 0.263 94 N C -0.025 175.387 175.510 -0.163 0.000 1.226 94 N CA 0.538 53.517 53.050 -0.119 0.000 0.906 94 N CB 0.211 38.662 38.487 -0.061 0.000 1.060 94 N HN 0.103 8.441 8.380 -0.070 0.000 0.468 95 A N 2.623 125.282 122.820 -0.268 0.000 2.011 95 A HA 0.035 4.354 4.320 -0.284 -0.170 0.204 95 A C -1.596 175.816 177.584 -0.286 0.000 1.520 95 A CA 0.704 52.518 52.037 -0.371 0.000 0.819 95 A CB 0.725 19.305 19.000 -0.702 0.000 1.087 95 A HN 0.145 8.124 8.150 -0.285 0.000 0.526 96 A N -1.748 120.758 122.820 -0.523 0.000 2.260 96 A HA 0.420 4.530 4.320 -0.350 0.000 0.314 96 A C -1.961 175.618 177.584 -0.009 0.000 1.257 96 A CA -3.013 48.771 52.037 -0.423 0.000 0.871 96 A CB 0.169 18.738 19.000 -0.718 0.000 1.166 96 A HN -0.080 7.740 8.150 -0.550 0.000 0.522 97 P HA 0.049 4.541 4.420 0.120 0.000 0.339 97 P C -1.258 176.219 177.300 0.295 0.000 1.413 97 P CA 0.427 63.669 63.100 0.237 0.000 0.833 97 P CB 0.561 32.411 31.700 0.250 0.000 2.004 98 T N -3.092 111.613 114.554 0.252 0.000 2.947 98 T HA 0.024 4.345 4.350 -0.049 0.000 0.180 98 T C -0.854 173.720 174.700 -0.210 0.000 0.750 98 T CA 0.177 62.285 62.100 0.013 0.000 1.687 98 T CB -0.053 68.822 68.868 0.011 0.000 2.488 98 T HN -0.342 8.063 8.240 0.276 0.000 0.417 99 A N 2.633 125.394 122.820 -0.099 0.000 2.316 99 A HA 0.171 4.396 4.320 -0.431 -0.164 0.311 99 A C -0.757 176.853 177.584 0.043 0.000 1.339 99 A CA -0.436 51.489 52.037 -0.185 0.000 0.960 99 A CB -0.091 18.852 19.000 -0.094 0.000 1.152 99 A HN -0.197 7.947 8.150 -0.010 0.000 0.547 100 F N 4.099 123.955 119.950 -0.157 0.000 2.033 100 F HA -0.096 4.399 4.527 -0.054 0.000 0.215 100 F C -0.201 175.575 175.800 -0.040 0.000 0.855 100 F CA -2.072 55.845 58.000 -0.139 0.000 1.163 100 F CB 0.578 39.352 39.000 -0.376 0.000 2.041 100 F HN -0.182 7.610 8.300 -0.847 0.000 0.590 101 S N -2.433 113.414 115.700 0.246 0.000 2.653 101 S HA 0.270 4.761 4.470 0.051 0.010 0.268 101 S C -0.945 173.706 174.600 0.086 0.000 1.153 101 S CA -0.177 58.091 58.200 0.113 0.000 1.036 101 S CB 2.006 65.271 63.200 0.109 0.000 1.103 101 S HN -0.208 8.315 8.310 0.354 0.000 0.466 102 L N 4.752 125.976 121.223 0.001 0.000 2.371 102 L HA -0.163 4.148 4.340 -0.049 0.000 0.234 102 L C -0.827 176.072 176.870 0.049 0.000 1.230 102 L CA 0.397 55.219 54.840 -0.031 0.000 0.825 102 L CB 1.004 42.989 42.059 -0.124 0.000 1.157 102 L HN 0.613 8.774 8.230 -0.032 0.050 0.565 103 N N -1.016 117.738 118.700 0.090 0.000 2.598 103 N HA -0.231 4.616 4.740 0.088 -0.054 0.300 103 N C 0.022 175.561 175.510 0.049 0.000 1.224 103 N CA 0.397 53.501 53.050 0.089 0.000 1.125 103 N CB -1.234 37.325 38.487 0.119 0.000 1.468 103 N HN 0.138 8.588 8.380 0.117 0.000 0.504 104 G N 1.587 110.409 108.800 0.037 0.000 2.148 104 G HA2 -0.303 3.671 3.960 0.023 0.000 0.203 104 G HA3 -0.303 3.670 3.960 0.020 0.000 0.203 104 G C -1.455 173.452 174.900 0.012 0.000 0.993 104 G CA -0.195 44.919 45.100 0.023 0.000 0.661 104 G HN 0.622 8.908 8.290 0.044 0.031 0.518 105 T N -2.386 112.173 114.554 0.008 0.000 2.932 105 T HA 0.369 4.716 4.350 -0.005 0.000 0.318 105 T C -2.921 171.771 174.700 -0.012 0.000 1.265 105 T CA -2.633 59.462 62.100 -0.009 0.000 1.036 105 T CB 2.091 70.943 68.868 -0.026 0.000 1.209 105 T HN -0.561 7.571 8.240 0.015 0.117 0.484 106 P HA 0.080 4.639 4.420 0.008 -0.134 0.274 106 P C -1.726 175.538 177.300 -0.059 0.000 1.260 106 P CA -0.594 62.495 63.100 -0.019 0.000 0.793 106 P CB 0.893 32.579 31.700 -0.023 0.000 1.048 107 c N -1.511 117.037 118.600 -0.085 0.000 2.968 107 c HA 0.267 4.859 4.570 -0.146 -0.110 0.389 107 c C -1.546 172.386 174.090 -0.262 0.000 1.068 107 c CA -0.626 55.607 56.329 -0.160 0.000 1.272 107 c CB 1.860 44.270 42.510 -0.167 0.000 1.711 107 c HN 0.081 8.272 8.230 -0.066 0.000 0.501 108 T N 6.565 120.983 114.554 -0.227 0.000 2.870 108 T HA 0.101 4.281 4.350 -0.284 0.000 0.300 108 T C 0.674 175.163 174.700 -0.352 0.000 0.989 108 T CA -1.014 60.927 62.100 -0.264 0.000 1.139 108 T CB -0.132 68.638 68.868 -0.164 0.000 0.920 108 T HN -0.019 8.119 8.240 -0.170 0.000 0.537 109 V N 1.099 120.724 119.914 -0.482 0.000 3.803 109 V HA -0.009 3.922 4.120 -0.543 -0.137 0.300 109 V C 0.286 176.258 176.094 -0.203 0.000 1.111 109 V CA -0.270 61.768 62.300 -0.436 0.000 1.189 109 V CB -0.043 31.559 31.823 -0.369 0.000 1.118 109 V HN -0.213 7.672 8.190 -0.509 0.000 0.486 110 G N 0.000 108.735 108.800 -0.109 0.000 5.446 110 G HA2 0.000 nan 3.960 nan 0.000 0.244 110 G HA3 0.000 3.930 3.960 -0.050 0.000 0.244 110 G CA 0.000 45.067 45.100 -0.056 0.000 0.502 110 G HN 0.000 8.203 8.290 -0.072 0.044 0.925