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 2bhk_1_A DATA FIRST_RESID 15 DATA SEQUENCE KARcSRKALH VNFKDMGWDD WIIAPLEYEA FHcEGLcEFP LRSHLEPTNH DATA SEQUENCE AVIQTLMNSM DPESTPPTCc VPTRLSPISI LFIDSANNVV YKQYEDMVVE DATA SEQUENCE ScGcR 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 15 K HA 0.000 nan 4.320 nan 0.000 0.191 15 K C 0.000 176.604 176.600 0.007 0.000 0.988 15 K CA 0.000 56.292 56.287 0.008 0.000 0.838 15 K CB 0.000 32.503 32.500 0.006 0.000 1.064 16 A N 1.642 124.467 122.820 0.008 0.000 2.282 16 A HA 0.645 4.965 4.320 -0.000 0.000 0.324 16 A C -0.538 177.049 177.584 0.005 0.000 1.119 16 A CA -0.648 51.394 52.037 0.008 0.000 0.880 16 A CB 0.979 19.984 19.000 0.008 0.000 1.294 16 A HN 0.672 nan 8.150 nan 0.000 0.493 17 R N 0.491 120.997 120.500 0.011 0.000 2.442 17 R HA 0.145 4.485 4.340 -0.000 0.000 0.291 17 R C 0.044 176.352 176.300 0.014 0.000 1.069 17 R CA -0.055 56.053 56.100 0.013 0.000 1.022 17 R CB -0.016 30.302 30.300 0.031 0.000 0.976 17 R HN 0.872 nan 8.270 nan 0.000 0.443 18 c N 4.884 123.486 118.600 0.002 0.000 2.211 18 c HA 0.037 4.606 4.570 -0.000 0.000 0.393 18 c C 0.151 174.255 174.090 0.023 0.000 1.531 18 c CA 0.975 57.304 56.329 -0.000 0.000 1.465 18 c CB -1.666 40.837 42.510 -0.012 0.000 2.534 18 c HN 0.847 nan 8.230 nan 0.000 0.592 19 S N 5.263 120.955 115.700 -0.014 0.000 2.595 19 S HA 0.453 4.923 4.470 -0.000 0.000 0.270 19 S C -1.016 173.527 174.600 -0.095 0.000 1.145 19 S CA -0.989 57.194 58.200 -0.028 0.000 0.825 19 S CB 0.761 63.947 63.200 -0.024 0.000 1.107 19 S HN 1.089 nan 8.310 nan 0.000 0.461 20 R N 1.147 121.581 120.500 -0.110 0.000 2.267 20 R HA 0.395 4.734 4.340 -0.000 0.000 0.319 20 R C -0.401 175.825 176.300 -0.123 0.000 1.067 20 R CA -0.258 55.755 56.100 -0.145 0.000 0.936 20 R CB 0.323 30.498 30.300 -0.209 0.000 1.006 20 R HN 0.557 nan 8.270 nan 0.000 0.452 21 K N 2.094 122.392 120.400 -0.170 0.000 2.288 21 K HA 0.472 4.792 4.320 -0.000 0.000 0.234 21 K C -0.518 176.247 176.600 0.275 0.000 1.037 21 K CA -0.861 55.398 56.287 -0.048 0.000 0.914 21 K CB 1.598 33.951 32.500 -0.245 0.000 1.197 21 K HN 0.609 nan 8.250 nan 0.000 0.471 22 A N 0.706 123.712 122.820 0.309 0.000 2.302 22 A HA 0.573 4.893 4.320 -0.000 0.000 0.285 22 A C -0.914 176.784 177.584 0.190 0.000 1.105 22 A CA -0.322 51.870 52.037 0.259 0.000 0.816 22 A CB 0.259 19.331 19.000 0.120 0.000 1.067 22 A HN 0.450 nan 8.150 nan 0.000 0.489 23 L N 1.558 122.751 121.223 -0.050 0.000 2.617 23 L HA 0.295 4.635 4.340 -0.000 0.000 0.259 23 L C -0.896 175.808 176.870 -0.277 0.000 0.995 23 L CA -0.092 54.679 54.840 -0.116 0.000 0.899 23 L CB 1.230 43.241 42.059 -0.080 0.000 1.181 23 L HN 0.879 nan 8.230 nan 0.000 0.437 24 H N 3.138 122.021 119.070 -0.311 0.000 2.742 24 H HA 0.612 5.168 4.556 -0.000 0.000 0.302 24 H C -1.016 174.068 175.328 -0.406 0.000 1.069 24 H CA 0.024 55.856 56.048 -0.360 0.000 1.446 24 H CB 0.903 30.520 29.762 -0.241 0.000 1.462 24 H HN 0.356 nan 8.280 nan 0.000 0.499 25 V N 6.445 125.804 119.914 -0.925 0.000 2.427 25 V HA 0.167 4.287 4.120 -0.000 0.000 0.286 25 V C 0.150 175.721 176.094 -0.871 0.000 1.034 25 V CA -0.897 60.891 62.300 -0.854 0.000 0.893 25 V CB 1.330 32.513 31.823 -1.068 0.000 0.982 25 V HN 0.819 nan 8.190 nan 0.000 0.452 26 N N 3.260 121.623 118.700 -0.562 0.000 2.479 26 N HA 0.324 5.064 4.740 -0.000 0.000 0.261 26 N C 0.082 175.437 175.510 -0.258 0.000 0.979 26 N CA -0.365 52.471 53.050 -0.356 0.000 0.930 26 N CB 1.253 39.647 38.487 -0.155 0.000 1.172 26 N HN 0.466 nan 8.380 nan 0.000 0.499 27 F N 2.070 121.978 119.950 -0.069 0.000 2.558 27 F HA 0.173 4.699 4.527 -0.000 0.000 0.298 27 F C 2.041 177.796 175.800 -0.076 0.000 1.119 27 F CA 0.465 58.419 58.000 -0.076 0.000 1.451 27 F CB 0.142 39.197 39.000 0.092 0.000 1.091 27 F HN 0.397 nan 8.300 nan 0.000 0.563 28 K N 0.051 120.532 120.400 0.135 0.000 2.519 28 K HA -0.122 4.198 4.320 -0.000 0.000 0.196 28 K C 0.347 176.955 176.600 0.014 0.000 1.041 28 K CA 0.898 57.235 56.287 0.083 0.000 0.954 28 K CB -0.145 32.394 32.500 0.066 0.000 0.774 28 K HN 0.199 nan 8.250 nan 0.000 0.480 29 D N -0.299 120.080 120.400 -0.035 0.000 2.369 29 D HA 0.047 4.686 4.640 -0.000 0.000 0.211 29 D C 1.262 177.467 176.300 -0.158 0.000 1.077 29 D CA 0.243 54.195 54.000 -0.080 0.000 0.842 29 D CB 0.443 41.188 40.800 -0.092 0.000 0.947 29 D HN 0.040 nan 8.370 nan 0.000 0.509 30 M N -0.610 118.840 119.600 -0.250 0.000 2.514 30 M HA 0.176 4.656 4.480 -0.000 0.000 0.258 30 M C 1.001 177.019 176.300 -0.470 0.000 1.119 30 M CA 0.428 55.385 55.300 -0.572 0.000 1.111 30 M CB -0.263 31.557 32.600 -1.301 0.000 1.390 30 M HN 0.115 nan 8.290 nan 0.000 0.475 31 G N 0.045 108.751 108.800 -0.156 0.000 2.248 31 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.263 31 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.263 31 G C -0.202 174.900 174.900 0.336 0.000 1.082 31 G CA -0.057 45.075 45.100 0.054 0.000 0.863 31 G HN 0.538 nan 8.290 nan 0.000 0.495 32 W N 0.033 121.458 121.300 0.208 0.000 2.653 32 W HA 0.332 4.992 4.660 0.000 0.000 0.391 32 W C 0.947 177.664 176.519 0.331 0.000 0.962 32 W CA -0.624 56.929 57.345 0.347 0.000 1.900 32 W CB -0.046 29.461 29.460 0.078 0.000 1.176 32 W HN 0.272 nan 8.180 nan 0.000 0.582 33 D N 0.448 121.048 120.400 0.333 0.000 2.182 33 D HA -0.157 4.483 4.640 -0.000 0.000 0.201 33 D C 0.950 177.205 176.300 -0.075 0.000 0.986 33 D CA 1.519 55.589 54.000 0.117 0.000 0.847 33 D CB -0.006 40.824 40.800 0.049 0.000 0.942 33 D HN 0.194 nan 8.370 nan 0.000 0.467 34 D N -1.093 119.044 120.400 -0.438 0.000 2.363 34 D HA -0.058 4.581 4.640 -0.000 0.000 0.226 34 D C 1.581 177.381 176.300 -0.834 0.000 1.020 34 D CA 0.313 53.809 54.000 -0.840 0.000 0.892 34 D CB 0.052 39.985 40.800 -1.445 0.000 0.900 34 D HN 0.502 nan 8.370 nan 0.000 0.531 35 W N 0.055 121.406 121.300 0.085 0.000 3.792 35 W HA 0.319 4.979 4.660 -0.000 0.000 0.217 35 W C 0.920 177.521 176.519 0.137 0.000 1.098 35 W CA -0.541 56.862 57.345 0.098 0.000 1.657 35 W CB 0.422 29.907 29.460 0.041 0.000 0.773 35 W HN -0.195 nan 8.180 nan 0.000 0.836 36 I N 1.944 122.727 120.570 0.356 0.000 2.588 36 I HA 0.006 4.176 4.170 -0.000 0.000 0.283 36 I C 0.771 177.013 176.117 0.208 0.000 1.119 36 I CA 0.468 61.925 61.300 0.261 0.000 1.419 36 I CB 1.000 39.115 38.000 0.192 0.000 1.394 36 I HN -0.108 nan 8.210 nan 0.000 0.562 37 I N 6.928 127.618 120.570 0.199 0.000 3.194 37 I HA 0.374 4.544 4.170 -0.000 0.000 0.271 37 I C 0.444 176.648 176.117 0.145 0.000 1.150 37 I CA 0.208 61.595 61.300 0.145 0.000 1.440 37 I CB 0.282 38.351 38.000 0.115 0.000 1.276 37 I HN 0.658 nan 8.210 nan 0.000 0.457 38 A N 1.147 124.068 122.820 0.169 0.000 2.594 38 A HA 0.595 4.915 4.320 -0.000 0.000 0.296 38 A C -2.857 174.849 177.584 0.204 0.000 1.056 38 A CA -0.830 51.313 52.037 0.176 0.000 0.693 38 A CB 0.807 19.891 19.000 0.139 0.000 1.278 38 A HN -0.154 nan 8.150 nan 0.000 0.408 39 P HA 0.394 nan 4.420 nan 0.000 0.279 39 P C -0.136 177.374 177.300 0.351 0.000 1.252 39 P CA -0.265 62.983 63.100 0.248 0.000 0.811 39 P CB 1.075 32.920 31.700 0.242 0.000 1.035 40 L N 0.122 121.519 121.223 0.289 0.000 2.554 40 L HA 0.181 4.521 4.340 -0.000 0.000 0.225 40 L C 0.753 177.772 176.870 0.248 0.000 1.104 40 L CA 1.214 56.249 54.840 0.324 0.000 0.866 40 L CB -1.262 40.918 42.059 0.201 0.000 1.047 40 L HN 0.565 nan 8.230 nan 0.000 0.468 41 E N -1.463 118.815 120.200 0.131 0.000 2.407 41 E HA 0.559 4.908 4.350 -0.000 0.000 0.279 41 E C -0.992 175.572 176.600 -0.061 0.000 1.012 41 E CA -0.925 55.381 56.400 -0.157 0.000 0.800 41 E CB 1.332 30.909 29.700 -0.204 0.000 1.276 41 E HN 0.031 nan 8.360 nan 0.000 0.452 42 Y N -1.508 118.514 120.300 -0.463 0.000 2.656 42 Y HA 0.655 5.205 4.550 0.000 0.000 0.334 42 Y C -1.442 174.237 175.900 -0.368 0.000 1.179 42 Y CA -1.243 56.685 58.100 -0.286 0.000 1.050 42 Y CB 1.382 39.756 38.460 -0.143 0.000 1.308 42 Y HN 0.361 nan 8.280 nan 0.000 0.456 43 E N 1.727 121.750 120.200 -0.295 0.000 2.089 43 E HA 0.457 4.807 4.350 -0.000 0.000 0.284 43 E C 0.037 176.292 176.600 -0.574 0.000 1.023 43 E CA 0.185 56.251 56.400 -0.558 0.000 0.819 43 E CB 1.585 30.936 29.700 -0.582 0.000 1.076 43 E HN 0.841 nan 8.360 nan 0.000 0.396 44 A N 3.800 126.201 122.820 -0.698 0.000 2.044 44 A HA 0.197 4.517 4.320 -0.000 0.000 0.213 44 A C 0.095 177.675 177.584 -0.006 0.000 1.169 44 A CA 0.074 51.951 52.037 -0.267 0.000 0.724 44 A CB -0.293 18.491 19.000 -0.361 0.000 0.840 44 A HN 0.576 nan 8.150 nan 0.000 0.463 45 F N -1.240 118.716 119.950 0.009 0.000 2.181 45 F HA -0.130 4.397 4.527 -0.000 0.000 0.318 45 F C 0.323 176.209 175.800 0.144 0.000 0.417 45 F CA 1.158 59.203 58.000 0.074 0.000 0.911 45 F CB -0.666 38.365 39.000 0.052 0.000 4.129 45 F HN 0.780 nan 8.300 nan 0.000 0.141 46 H N -1.367 117.845 119.070 0.236 0.000 3.042 46 H HA 0.649 5.205 4.556 -0.000 0.000 0.346 46 H C -1.700 173.684 175.328 0.094 0.000 1.294 46 H CA -0.923 55.196 56.048 0.119 0.000 1.141 46 H CB 1.302 31.101 29.762 0.061 0.000 1.872 46 H HN 0.787 nan 8.280 nan 0.000 0.541 47 c N 1.464 120.033 118.600 -0.052 0.000 2.355 47 c HA 0.670 5.240 4.570 -0.000 0.000 0.332 47 c C 0.127 174.149 174.090 -0.112 0.000 1.255 47 c CA -0.246 56.010 56.329 -0.121 0.000 1.792 47 c CB 0.403 42.904 42.510 -0.016 0.000 2.300 47 c HN 0.816 nan 8.230 nan 0.000 0.515 48 E N 0.615 120.728 120.200 -0.145 0.000 2.352 48 E HA 0.599 4.948 4.350 -0.000 0.000 0.280 48 E C -0.516 176.062 176.600 -0.037 0.000 0.930 48 E CA -0.117 56.252 56.400 -0.052 0.000 0.765 48 E CB 2.209 31.878 29.700 -0.051 0.000 1.219 48 E HN 1.164 nan 8.360 nan 0.000 0.434 49 G N 1.684 110.480 108.800 -0.008 0.000 2.359 49 G HA2 0.107 4.067 3.960 -0.000 0.000 0.314 49 G HA3 0.107 4.067 3.960 -0.000 0.000 0.314 49 G C -1.636 173.259 174.900 -0.009 0.000 1.364 49 G CA -1.034 44.062 45.100 -0.008 0.000 0.978 49 G HN 0.435 nan 8.290 nan 0.000 0.615 50 L N -0.466 120.750 121.223 -0.012 0.000 2.349 50 L HA 0.479 4.818 4.340 -0.000 0.000 0.275 50 L C 0.153 176.999 176.870 -0.040 0.000 1.115 50 L CA -0.609 54.218 54.840 -0.022 0.000 0.820 50 L CB 1.438 43.486 42.059 -0.018 0.000 1.135 50 L HN 0.572 nan 8.230 nan 0.000 0.445 51 c N 3.604 122.168 118.600 -0.060 0.000 2.250 51 c HA 0.463 5.033 4.570 -0.000 0.000 0.319 51 c C -0.047 173.954 174.090 -0.149 0.000 1.124 51 c CA -0.471 55.802 56.329 -0.094 0.000 1.527 51 c CB -0.968 41.489 42.510 -0.087 0.000 2.001 51 c HN 0.860 nan 8.230 nan 0.000 0.435 52 E N 1.336 121.440 120.200 -0.160 0.000 2.423 52 E HA 0.507 4.856 4.350 -0.000 0.000 0.280 52 E C -1.236 175.264 176.600 -0.167 0.000 1.030 52 E CA -0.849 55.411 56.400 -0.233 0.000 0.812 52 E CB 0.584 30.211 29.700 -0.121 0.000 1.313 52 E HN 0.136 nan 8.360 nan 0.000 0.456 53 F N 1.895 121.833 119.950 -0.019 0.000 2.607 53 F HA 0.199 4.726 4.527 -0.000 0.000 0.374 53 F C -1.372 174.417 175.800 -0.017 0.000 1.104 53 F CA -1.008 56.979 58.000 -0.021 0.000 1.296 53 F CB -0.219 38.770 39.000 -0.017 0.000 1.085 53 F HN 0.281 nan 8.300 nan 0.000 0.584 54 P HA 0.285 nan 4.420 nan 0.000 0.282 54 P C -1.011 176.370 177.300 0.134 0.000 1.249 54 P CA -0.466 62.775 63.100 0.235 0.000 0.806 54 P CB 1.281 33.046 31.700 0.108 0.000 0.984 55 L N 3.430 124.746 121.223 0.155 0.000 2.312 55 L HA 0.265 4.605 4.340 -0.000 0.000 0.287 55 L C 1.344 178.190 176.870 -0.041 0.000 1.091 55 L CA -0.523 54.322 54.840 0.009 0.000 0.846 55 L CB -0.005 42.061 42.059 0.012 0.000 1.219 55 L HN 0.244 nan 8.230 nan 0.000 0.439 56 R N 1.290 121.712 120.500 -0.130 0.000 2.698 56 R HA -0.020 4.320 4.340 -0.000 0.000 0.266 56 R C 1.497 177.659 176.300 -0.230 0.000 1.026 56 R CA 0.335 56.324 56.100 -0.185 0.000 1.102 56 R CB 0.574 30.711 30.300 -0.271 0.000 0.978 56 R HN 0.743 nan 8.270 nan 0.000 0.436 57 S N 2.146 117.788 115.700 -0.097 0.000 2.387 57 S HA -0.244 4.226 4.470 -0.000 0.000 0.230 57 S C 1.803 176.376 174.600 -0.044 0.000 1.035 57 S CA 1.691 59.865 58.200 -0.044 0.000 1.014 57 S CB -0.667 62.544 63.200 0.018 0.000 0.836 57 S HN 0.859 nan 8.310 nan 0.000 0.466 58 H N 1.702 120.772 119.070 0.000 0.000 2.489 58 H HA 0.092 4.648 4.556 -0.000 0.000 0.293 58 H C 1.792 177.114 175.328 -0.010 0.000 1.066 58 H CA 1.180 57.224 56.048 -0.008 0.000 1.305 58 H CB -0.598 29.155 29.762 -0.015 0.000 1.386 58 H HN 0.438 nan 8.280 nan 0.000 0.551 59 L N 0.951 122.027 121.223 -0.244 0.000 2.552 59 L HA -0.022 4.318 4.340 -0.000 0.000 0.227 59 L C 0.200 177.038 176.870 -0.054 0.000 1.146 59 L CA 0.319 55.082 54.840 -0.129 0.000 0.858 59 L CB -0.518 41.423 42.059 -0.197 0.000 0.969 59 L HN 0.165 nan 8.230 nan 0.000 0.451 60 E N 0.430 120.607 120.200 -0.038 0.000 2.131 60 E HA -0.191 4.159 4.350 -0.000 0.000 0.166 60 E C -2.077 174.517 176.600 -0.009 0.000 1.514 60 E CA -0.397 55.996 56.400 -0.011 0.000 0.646 60 E CB -1.235 28.469 29.700 0.007 0.000 1.051 60 E HN 0.377 nan 8.360 nan 0.000 0.315 61 P HA 0.001 nan 4.420 nan 0.000 0.274 61 P C 0.238 177.547 177.300 0.016 0.000 1.231 61 P CA -0.149 62.948 63.100 -0.004 0.000 0.790 61 P CB 0.988 32.682 31.700 -0.011 0.000 0.951 62 T N -0.763 113.808 114.554 0.029 0.000 2.788 62 T HA 0.175 4.525 4.350 -0.000 0.000 0.280 62 T C 1.393 176.127 174.700 0.057 0.000 0.984 62 T CA -0.561 61.565 62.100 0.043 0.000 0.972 62 T CB 0.102 69.002 68.868 0.054 0.000 1.039 62 T HN 0.228 nan 8.240 nan 0.000 0.530 63 N N 0.282 119.019 118.700 0.062 0.000 2.069 63 N HA -0.176 4.563 4.740 -0.000 0.000 0.191 63 N C 1.738 177.288 175.510 0.066 0.000 1.031 63 N CA 1.337 54.420 53.050 0.056 0.000 0.852 63 N CB -0.903 37.614 38.487 0.050 0.000 1.018 63 N HN 0.739 nan 8.380 nan 0.000 0.423 64 H N 0.911 119.985 119.070 0.007 0.000 2.390 64 H HA -0.055 4.501 4.556 -0.000 0.000 0.298 64 H C 1.636 176.962 175.328 -0.003 0.000 1.106 64 H CA 1.683 57.734 56.048 0.004 0.000 1.297 64 H CB 0.080 29.842 29.762 0.000 0.000 1.375 64 H HN 0.208 nan 8.280 nan 0.000 0.509 65 A N 0.251 123.157 122.820 0.143 0.000 1.898 65 A HA -0.075 4.244 4.320 -0.000 0.000 0.216 65 A C 2.913 180.488 177.584 -0.016 0.000 1.181 65 A CA 1.393 53.471 52.037 0.068 0.000 0.620 65 A CB -0.812 18.213 19.000 0.041 0.000 0.819 65 A HN 0.289 nan 8.150 nan 0.000 0.442 66 V N 0.221 120.140 119.914 0.008 0.000 2.343 66 V HA -0.262 3.858 4.120 -0.000 0.000 0.247 66 V C 2.415 178.533 176.094 0.039 0.000 1.051 66 V CA 2.006 64.332 62.300 0.044 0.000 1.036 66 V CB -0.629 31.245 31.823 0.084 0.000 0.654 66 V HN 0.565 nan 8.190 nan 0.000 0.451 67 I N -0.327 120.225 120.570 -0.030 0.000 2.202 67 I HA -0.306 3.864 4.170 -0.000 0.000 0.242 67 I C 2.668 178.728 176.117 -0.096 0.000 1.091 67 I CA 1.940 63.201 61.300 -0.065 0.000 1.368 67 I CB -0.360 37.555 38.000 -0.141 0.000 1.058 67 I HN 0.378 nan 8.210 nan 0.000 0.410 68 Q N 0.464 120.160 119.800 -0.174 0.000 2.124 68 Q HA -0.206 4.134 4.340 -0.000 0.000 0.202 68 Q C 2.024 177.970 176.000 -0.090 0.000 0.977 68 Q CA 2.244 57.969 55.803 -0.131 0.000 0.850 68 Q CB -0.000 28.680 28.738 -0.097 0.000 0.901 68 Q HN 0.414 nan 8.270 nan 0.000 0.429 69 T N 1.276 115.752 114.554 -0.130 0.000 2.867 69 T HA -0.132 4.218 4.350 -0.000 0.000 0.268 69 T C 1.626 176.246 174.700 -0.134 0.000 1.057 69 T CA 1.059 63.004 62.100 -0.258 0.000 1.136 69 T CB -0.194 68.329 68.868 -0.576 0.000 0.874 69 T HN 0.255 nan 8.240 nan 0.000 0.466 70 L N 1.030 122.301 121.223 0.079 0.000 2.005 70 L HA 0.074 4.414 4.340 -0.000 0.000 0.207 70 L C 2.277 179.217 176.870 0.117 0.000 1.072 70 L CA 1.794 56.792 54.840 0.262 0.000 0.744 70 L CB -0.617 41.568 42.059 0.210 0.000 0.895 70 L HN 0.220 nan 8.230 nan 0.000 0.433 71 M N -0.541 119.083 119.600 0.040 0.000 2.159 71 M HA -0.192 4.287 4.480 -0.000 0.000 0.263 71 M C 2.066 178.373 176.300 0.012 0.000 1.063 71 M CA 1.819 57.129 55.300 0.016 0.000 1.110 71 M CB -0.791 31.802 32.600 -0.011 0.000 1.374 71 M HN 0.504 nan 8.290 nan 0.000 0.411 72 N N -0.071 118.626 118.700 -0.004 0.000 2.331 72 N HA -0.128 4.612 4.740 -0.000 0.000 0.180 72 N C 1.655 177.170 175.510 0.009 0.000 1.019 72 N CA 1.227 54.271 53.050 -0.010 0.000 0.881 72 N CB 0.113 38.577 38.487 -0.038 0.000 0.972 72 N HN 0.183 nan 8.380 nan 0.000 0.435 73 S N 0.067 115.790 115.700 0.039 0.000 2.428 73 S HA 0.093 4.563 4.470 -0.000 0.000 0.230 73 S C 1.909 176.551 174.600 0.070 0.000 1.014 73 S CA 0.556 58.807 58.200 0.085 0.000 0.957 73 S CB 0.027 63.361 63.200 0.225 0.000 0.784 73 S HN 0.354 nan 8.310 nan 0.000 0.499 74 M N -0.055 119.579 119.600 0.056 0.000 2.486 74 M HA 0.176 4.656 4.480 -0.000 0.000 0.264 74 M C -0.169 176.144 176.300 0.023 0.000 1.125 74 M CA 0.565 55.887 55.300 0.037 0.000 1.144 74 M CB 0.399 33.018 32.600 0.031 0.000 1.353 74 M HN 0.078 nan 8.290 nan 0.000 0.466 75 D N -0.803 119.608 120.400 0.018 0.000 2.445 75 D HA 0.201 4.841 4.640 -0.000 0.000 0.236 75 D C -2.338 173.966 176.300 0.008 0.000 1.315 75 D CA -1.345 52.662 54.000 0.011 0.000 0.924 75 D CB 0.991 41.796 40.800 0.009 0.000 1.447 75 D HN -0.211 nan 8.370 nan 0.000 0.532 76 P HA -0.141 nan 4.420 nan 0.000 0.220 76 P C 0.855 178.156 177.300 0.002 0.000 1.144 76 P CA 1.094 64.196 63.100 0.003 0.000 0.800 76 P CB 0.407 32.109 31.700 0.004 0.000 0.772 77 E N -0.893 119.310 120.200 0.004 0.000 2.076 77 E HA -0.119 4.231 4.350 -0.000 0.000 0.190 77 E C 2.159 178.761 176.600 0.003 0.000 0.979 77 E CA 1.330 57.732 56.400 0.003 0.000 0.807 77 E CB -0.498 29.204 29.700 0.004 0.000 0.761 77 E HN 0.224 nan 8.360 nan 0.000 0.454 78 S N 0.140 115.842 115.700 0.004 0.000 2.356 78 S HA -0.086 4.384 4.470 -0.000 0.000 0.223 78 S C 0.884 175.486 174.600 0.004 0.000 1.032 78 S CA 1.163 59.366 58.200 0.004 0.000 1.005 78 S CB -0.002 63.200 63.200 0.003 0.000 0.867 78 S HN 0.069 nan 8.310 nan 0.000 0.449 79 T N 3.684 118.239 114.554 0.001 0.000 2.881 79 T HA 0.590 4.940 4.350 -0.000 0.000 0.290 79 T C -3.001 171.697 174.700 -0.003 0.000 1.000 79 T CA -1.325 60.775 62.100 0.000 0.000 0.978 79 T CB 2.164 71.029 68.868 -0.006 0.000 0.997 79 T HN 0.231 nan 8.240 nan 0.000 0.443 80 P HA 0.365 nan 4.420 nan 0.000 0.276 80 P C -2.632 174.659 177.300 -0.015 0.000 1.244 80 P CA -1.825 61.273 63.100 -0.005 0.000 0.801 80 P CB -0.023 31.678 31.700 0.002 0.000 1.006 81 P HA 0.050 nan 4.420 nan 0.000 0.275 81 P C 0.124 177.404 177.300 -0.034 0.000 1.266 81 P CA 0.162 63.234 63.100 -0.047 0.000 0.793 81 P CB 0.001 31.669 31.700 -0.053 0.000 1.074 82 T N -2.401 112.123 114.554 -0.050 0.000 2.788 82 T HA 0.321 4.670 4.350 -0.000 0.000 0.280 82 T C 0.048 174.732 174.700 -0.025 0.000 0.984 82 T CA -0.560 61.525 62.100 -0.026 0.000 0.972 82 T CB 0.232 69.081 68.868 -0.032 0.000 1.039 82 T HN 0.537 nan 8.240 nan 0.000 0.530 83 C N 0.416 119.708 119.300 -0.013 0.000 2.493 83 C HA 0.631 5.091 4.460 -0.000 0.000 0.326 83 C C 0.625 175.610 174.990 -0.008 0.000 1.200 83 C CA -0.943 58.070 59.018 -0.008 0.000 1.739 83 C CB 0.486 28.227 27.740 0.002 0.000 2.300 83 C HN 1.155 nan 8.230 nan 0.000 0.500 84 c N 6.951 125.548 118.600 -0.006 0.000 2.322 84 c HA 0.674 5.244 4.570 -0.000 0.000 0.343 84 c C 0.146 174.241 174.090 0.009 0.000 1.190 84 c CA -0.026 56.301 56.329 -0.004 0.000 1.704 84 c CB -2.144 40.361 42.510 -0.008 0.000 2.293 84 c HN 0.792 nan 8.230 nan 0.000 0.523 85 V N 3.966 123.886 119.914 0.011 0.000 3.141 85 V HA 0.760 4.880 4.120 -0.000 0.000 0.312 85 V C -2.930 173.179 176.094 0.024 0.000 1.157 85 V CA -2.643 59.671 62.300 0.023 0.000 1.041 85 V CB 1.573 33.409 31.823 0.021 0.000 1.071 85 V HN 0.537 nan 8.190 nan 0.000 0.441 86 P HA 0.254 nan 4.420 nan 0.000 0.271 86 P C 0.716 178.034 177.300 0.030 0.000 1.233 86 P CA 0.387 63.510 63.100 0.040 0.000 0.764 86 P CB 0.792 32.529 31.700 0.062 0.000 0.825 87 T N 1.187 115.755 114.554 0.024 0.000 3.040 87 T HA 0.081 4.431 4.350 -0.000 0.000 0.252 87 T C 0.564 175.278 174.700 0.023 0.000 1.064 87 T CA 0.043 62.155 62.100 0.020 0.000 1.110 87 T CB 0.019 68.897 68.868 0.016 0.000 0.921 87 T HN 0.446 nan 8.240 nan 0.000 0.480 88 R N 0.410 120.926 120.500 0.025 0.000 2.564 88 R HA 0.727 5.067 4.340 -0.000 0.000 0.284 88 R C -2.010 174.315 176.300 0.042 0.000 1.031 88 R CA -0.983 55.134 56.100 0.029 0.000 0.904 88 R CB 1.299 31.612 30.300 0.022 0.000 1.199 88 R HN 0.101 nan 8.270 nan 0.000 0.443 89 L N 1.322 122.576 121.223 0.051 0.000 2.333 89 L HA 0.649 4.989 4.340 -0.000 0.000 0.263 89 L C -0.159 176.752 176.870 0.068 0.000 1.014 89 L CA -0.685 54.199 54.840 0.074 0.000 0.820 89 L CB 2.413 44.522 42.059 0.084 0.000 1.352 89 L HN 0.955 nan 8.230 nan 0.000 0.421 90 S N 0.074 115.825 115.700 0.086 0.000 2.638 90 S HA 0.844 5.314 4.470 -0.000 0.000 0.302 90 S C -2.898 171.744 174.600 0.070 0.000 1.096 90 S CA -1.469 56.774 58.200 0.071 0.000 0.953 90 S CB 2.343 65.588 63.200 0.074 0.000 1.107 90 S HN 0.399 nan 8.310 nan 0.000 0.503 91 P HA 0.663 nan 4.420 nan 0.000 0.284 91 P C -0.875 176.430 177.300 0.007 0.000 1.287 91 P CA -0.850 62.270 63.100 0.034 0.000 0.824 91 P CB 0.900 32.609 31.700 0.016 0.000 1.180 92 I N -3.808 116.751 120.570 -0.019 0.000 2.865 92 I HA 0.603 4.773 4.170 -0.000 0.000 0.302 92 I C -0.955 175.140 176.117 -0.036 0.000 1.140 92 I CA -0.860 60.401 61.300 -0.065 0.000 1.021 92 I CB 2.381 40.246 38.000 -0.224 0.000 1.233 92 I HN 0.032 nan 8.210 nan 0.000 0.427 93 S N 4.662 120.315 115.700 -0.079 0.000 2.501 93 S HA 0.707 5.177 4.470 -0.000 0.000 0.301 93 S C -0.444 174.119 174.600 -0.062 0.000 1.096 93 S CA -0.571 57.509 58.200 -0.200 0.000 1.063 93 S CB 1.461 64.261 63.200 -0.666 0.000 1.042 93 S HN 0.461 nan 8.310 nan 0.000 0.494 94 I N 2.820 123.407 120.570 0.027 0.000 2.406 94 I HA 0.356 4.526 4.170 -0.000 0.000 0.290 94 I C -1.001 175.328 176.117 0.352 0.000 0.999 94 I CA -0.815 60.583 61.300 0.163 0.000 1.124 94 I CB 1.629 39.645 38.000 0.027 0.000 1.289 94 I HN 0.354 nan 8.210 nan 0.000 0.441 95 L N 8.893 130.349 121.223 0.389 0.000 2.257 95 L HA 0.562 4.902 4.340 -0.000 0.000 0.290 95 L C -0.834 176.208 176.870 0.287 0.000 1.044 95 L CA 0.158 55.198 54.840 0.333 0.000 0.810 95 L CB 0.115 42.306 42.059 0.221 0.000 1.193 95 L HN 0.467 nan 8.230 nan 0.000 0.425 96 F N 3.432 123.434 119.950 0.086 0.000 2.692 96 F HA 0.716 5.243 4.527 -0.000 0.000 0.320 96 F C -1.154 174.693 175.800 0.079 0.000 1.123 96 F CA -1.444 56.599 58.000 0.070 0.000 0.961 96 F CB 0.981 39.997 39.000 0.026 0.000 1.383 96 F HN 0.112 nan 8.300 nan 0.000 0.483 97 I N 2.511 123.241 120.570 0.267 0.000 2.355 97 I HA 0.226 4.396 4.170 -0.000 0.000 0.288 97 I C -0.607 175.749 176.117 0.399 0.000 0.999 97 I CA -0.560 60.840 61.300 0.167 0.000 1.163 97 I CB 1.036 39.126 38.000 0.151 0.000 1.316 97 I HN 0.726 nan 8.210 nan 0.000 0.454 98 D N 3.891 124.440 120.400 0.248 0.000 2.376 98 D HA 0.102 4.742 4.640 -0.000 0.000 0.268 98 D C 1.172 177.649 176.300 0.295 0.000 1.252 98 D CA -0.358 53.834 54.000 0.320 0.000 1.041 98 D CB 0.294 41.215 40.800 0.203 0.000 1.109 98 D HN 0.417 nan 8.370 nan 0.000 0.552 99 S N -0.589 115.232 115.700 0.202 0.000 2.359 99 S HA -0.152 4.318 4.470 -0.000 0.000 0.224 99 S C 2.039 176.721 174.600 0.137 0.000 1.035 99 S CA 1.097 59.417 58.200 0.200 0.000 1.018 99 S CB -1.075 62.191 63.200 0.111 0.000 0.876 99 S HN 0.713 nan 8.310 nan 0.000 0.448 100 A N 1.172 124.045 122.820 0.088 0.000 2.248 100 A HA 0.098 4.418 4.320 -0.000 0.000 0.210 100 A C 1.104 178.720 177.584 0.052 0.000 1.174 100 A CA 0.869 52.940 52.037 0.056 0.000 0.750 100 A CB -1.067 17.953 19.000 0.032 0.000 0.780 100 A HN 0.717 nan 8.150 nan 0.000 0.478 101 N N -1.997 116.748 118.700 0.075 0.000 2.952 101 N HA -0.136 4.603 4.740 -0.000 0.000 0.245 101 N C -0.942 174.582 175.510 0.022 0.000 1.029 101 N CA 0.338 53.421 53.050 0.056 0.000 0.870 101 N CB -1.052 37.458 38.487 0.038 0.000 1.121 101 N HN 0.533 nan 8.380 nan 0.000 0.559 102 N N 0.492 119.197 118.700 0.009 0.000 2.513 102 N HA 0.236 4.976 4.740 -0.000 0.000 0.274 102 N C -0.229 175.236 175.510 -0.075 0.000 1.189 102 N CA 0.011 53.041 53.050 -0.033 0.000 0.975 102 N CB 1.390 39.851 38.487 -0.043 0.000 1.157 102 N HN -0.036 nan 8.380 nan 0.000 0.465 103 V N 2.229 122.084 119.914 -0.097 0.000 2.334 103 V HA 0.224 4.344 4.120 -0.000 0.000 0.267 103 V C 0.269 176.233 176.094 -0.217 0.000 1.040 103 V CA -0.622 61.593 62.300 -0.143 0.000 0.866 103 V CB 0.862 32.630 31.823 -0.092 0.000 1.019 103 V HN 0.276 nan 8.190 nan 0.000 0.468 104 V N 5.043 124.698 119.914 -0.432 0.000 2.612 104 V HA 0.424 4.544 4.120 -0.000 0.000 0.301 104 V C -0.803 175.084 176.094 -0.345 0.000 1.046 104 V CA -0.807 61.198 62.300 -0.491 0.000 0.946 104 V CB 1.889 33.185 31.823 -0.879 0.000 1.003 104 V HN 0.717 nan 8.190 nan 0.000 0.459 105 Y N 4.046 124.190 120.300 -0.259 0.000 2.426 105 Y HA 0.493 5.043 4.550 -0.001 0.000 0.325 105 Y C -0.156 175.724 175.900 -0.034 0.000 0.989 105 Y CA -1.170 56.866 58.100 -0.106 0.000 1.284 105 Y CB 1.058 39.479 38.460 -0.065 0.000 1.104 105 Y HN 0.599 nan 8.280 nan 0.000 0.481 106 K N 4.591 124.976 120.400 -0.025 0.000 2.206 106 K HA 0.323 4.643 4.320 -0.000 0.000 0.264 106 K C -0.851 175.666 176.600 -0.139 0.000 0.967 106 K CA -0.789 55.469 56.287 -0.048 0.000 0.844 106 K CB 1.332 33.947 32.500 0.191 0.000 1.099 106 K HN 0.741 nan 8.250 nan 0.000 0.441 107 Q N 3.244 122.901 119.800 -0.239 0.000 2.257 107 Q HA 0.194 4.533 4.340 -0.000 0.000 0.255 107 Q C -1.600 174.263 176.000 -0.229 0.000 0.920 107 Q CA -0.549 55.144 55.803 -0.183 0.000 0.927 107 Q CB 0.730 29.362 28.738 -0.177 0.000 1.229 107 Q HN 0.482 nan 8.270 nan 0.000 0.433 108 Y N 2.382 122.618 120.300 -0.107 0.000 2.335 108 Y HA 0.257 4.807 4.550 0.000 0.000 0.338 108 Y C 0.041 175.915 175.900 -0.043 0.000 0.977 108 Y CA -0.819 57.241 58.100 -0.067 0.000 1.114 108 Y CB 1.434 39.859 38.460 -0.057 0.000 1.182 108 Y HN 0.563 nan 8.280 nan 0.000 0.463 109 E N 2.274 122.507 120.200 0.054 0.000 2.374 109 E HA 0.059 4.408 4.350 -0.000 0.000 0.260 109 E C -0.322 176.330 176.600 0.087 0.000 1.101 109 E CA -0.019 56.409 56.400 0.047 0.000 0.907 109 E CB 0.420 30.128 29.700 0.014 0.000 1.014 109 E HN 0.615 nan 8.360 nan 0.000 0.427 110 D N 1.390 121.835 120.400 0.075 0.000 2.697 110 D HA -0.200 4.440 4.640 -0.000 0.000 0.238 110 D C 0.615 176.990 176.300 0.126 0.000 1.152 110 D CA 0.493 54.548 54.000 0.092 0.000 0.666 110 D CB -0.369 40.479 40.800 0.080 0.000 1.037 110 D HN 0.320 nan 8.370 nan 0.000 0.423 111 M N -1.037 118.642 119.600 0.132 0.000 2.571 111 M HA 0.087 4.566 4.480 -0.000 0.000 0.259 111 M C 0.740 177.205 176.300 0.275 0.000 1.205 111 M CA 0.616 56.022 55.300 0.177 0.000 1.138 111 M CB 0.651 33.278 32.600 0.043 0.000 1.329 111 M HN -0.112 nan 8.290 nan 0.000 0.503 112 V N 1.124 121.176 119.914 0.231 0.000 2.495 112 V HA 0.347 4.467 4.120 -0.000 0.000 0.298 112 V C -0.062 176.182 176.094 0.250 0.000 1.031 112 V CA -1.000 61.481 62.300 0.302 0.000 0.871 112 V CB 2.514 34.514 31.823 0.295 0.000 0.988 112 V HN -0.128 nan 8.190 nan 0.000 0.432 113 V N 4.713 124.809 119.914 0.303 0.000 2.470 113 V HA 0.192 4.312 4.120 -0.000 0.000 0.276 113 V C 1.066 177.215 176.094 0.092 0.000 1.040 113 V CA 0.096 62.509 62.300 0.187 0.000 1.008 113 V CB 1.088 33.024 31.823 0.188 0.000 0.990 113 V HN 0.944 nan 8.190 nan 0.000 0.477 114 E N 2.597 122.822 120.200 0.040 0.000 2.166 114 E HA 0.088 4.437 4.350 -0.000 0.000 0.192 114 E C 0.721 177.281 176.600 -0.067 0.000 0.967 114 E CA 0.684 57.073 56.400 -0.019 0.000 0.840 114 E CB 0.597 30.304 29.700 0.012 0.000 0.795 114 E HN 0.788 nan 8.360 nan 0.000 0.470 115 S N -1.012 114.669 115.700 -0.032 0.000 2.547 115 S HA 0.487 4.957 4.470 -0.000 0.000 0.270 115 S C -0.531 174.064 174.600 -0.008 0.000 1.150 115 S CA -1.047 57.133 58.200 -0.034 0.000 0.850 115 S CB 1.311 64.503 63.200 -0.013 0.000 1.118 115 S HN 0.055 nan 8.310 nan 0.000 0.461 116 c N 1.177 119.775 118.600 -0.004 0.000 2.397 116 c HA 1.049 5.618 4.570 -0.000 0.000 0.343 116 c C 1.011 175.116 174.090 0.025 0.000 1.188 116 c CA 0.116 56.450 56.329 0.009 0.000 1.992 116 c CB 0.713 43.219 42.510 -0.006 0.000 2.358 116 c HN 1.314 nan 8.230 nan 0.000 0.518 117 G N -0.056 108.751 108.800 0.012 0.000 2.649 117 G HA2 0.589 4.549 3.960 -0.000 0.000 0.290 117 G HA3 0.589 4.549 3.960 -0.000 0.000 0.290 117 G C -1.723 173.169 174.900 -0.013 0.000 1.426 117 G CA -0.303 44.797 45.100 -0.000 0.000 0.794 117 G HN 0.788 nan 8.290 nan 0.000 0.483 118 c N 0.882 119.466 118.600 -0.028 0.000 2.295 118 c HA 0.883 5.452 4.570 -0.000 0.000 0.331 118 c C 0.281 174.361 174.090 -0.016 0.000 1.280 118 c CA -0.815 55.495 56.329 -0.031 0.000 1.746 118 c CB 0.156 42.630 42.510 -0.060 0.000 2.328 118 c HN 0.626 nan 8.230 nan 0.000 0.521 119 R N 0.000 120.496 120.500 -0.006 0.000 2.786 119 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 119 R CA 0.000 56.104 56.100 0.006 0.000 0.921 119 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 119 R HN 0.000 nan 8.270 nan 0.000 0.535