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 2x4p_1_E DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDRDM 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.312 176.300 0.019 0.000 1.140 0 M CA 0.000 55.306 55.300 0.011 0.000 0.988 0 M CB 0.000 32.614 32.600 0.023 0.000 1.302 1 I N 1.787 122.358 120.570 0.003 0.000 2.692 1 I HA 0.069 4.242 4.170 0.006 0.000 0.284 1 I C -0.407 175.770 176.117 0.100 0.000 1.159 1 I CA 0.617 61.921 61.300 0.006 0.000 1.423 1 I CB 0.518 38.449 38.000 -0.115 0.000 1.380 1 I HN 0.511 nan 8.210 nan 0.000 0.580 2 Q N 6.479 126.355 119.800 0.126 0.000 2.759 2 Q HA 0.317 4.660 4.340 0.006 0.000 0.225 2 Q C -1.264 174.860 176.000 0.206 0.000 0.823 2 Q CA -0.558 55.369 55.803 0.206 0.000 0.828 2 Q CB 1.841 30.672 28.738 0.154 0.000 1.425 2 Q HN 0.608 nan 8.270 nan 0.000 0.449 3 R N 0.464 121.119 120.500 0.258 0.000 2.486 3 R HA 0.569 4.912 4.340 0.006 0.000 0.286 3 R C -0.256 176.146 176.300 0.171 0.000 0.999 3 R CA -0.537 55.677 56.100 0.189 0.000 0.993 3 R CB 1.155 31.557 30.300 0.169 0.000 1.084 3 R HN 0.195 nan 8.270 nan 0.000 0.487 4 T N 3.428 118.044 114.554 0.105 0.000 2.845 4 T HA 0.271 4.624 4.350 0.006 0.000 0.288 4 T C -2.307 172.401 174.700 0.013 0.000 0.980 4 T CA -1.722 60.404 62.100 0.043 0.000 1.071 4 T CB 1.229 70.133 68.868 0.059 0.000 0.941 4 T HN 0.329 nan 8.240 nan 0.000 0.487 5 P HA 0.262 nan 4.420 nan 0.000 0.271 5 P C -0.495 176.816 177.300 0.018 0.000 1.216 5 P CA -0.515 62.584 63.100 -0.000 0.000 0.771 5 P CB 0.468 32.043 31.700 -0.210 0.000 0.864 6 K N 2.691 123.124 120.400 0.056 0.000 2.174 6 K HA 0.504 4.828 4.320 0.006 0.000 0.275 6 K C -0.087 176.537 176.600 0.040 0.000 1.015 6 K CA -0.313 56.002 56.287 0.047 0.000 0.933 6 K CB 0.577 33.111 32.500 0.057 0.000 1.025 6 K HN 0.415 nan 8.250 nan 0.000 0.463 7 I N 2.494 123.098 120.570 0.057 0.000 2.466 7 I HA 0.194 4.367 4.170 0.006 0.000 0.289 7 I C -0.637 175.566 176.117 0.143 0.000 1.026 7 I CA -0.667 60.680 61.300 0.078 0.000 1.078 7 I CB 1.860 39.886 38.000 0.044 0.000 1.249 7 I HN 0.394 nan 8.210 nan 0.000 0.429 8 Q N 5.586 125.527 119.800 0.236 0.000 2.310 8 Q HA 0.562 4.906 4.340 0.006 0.000 0.270 8 Q C -1.336 174.926 176.000 0.437 0.000 1.025 8 Q CA -0.798 55.198 55.803 0.323 0.000 0.772 8 Q CB 3.399 32.343 28.738 0.343 0.000 1.253 8 Q HN 0.413 nan 8.270 nan 0.000 0.450 9 V N 3.962 124.104 119.914 0.379 0.000 2.384 9 V HA 0.601 4.725 4.120 0.006 0.000 0.287 9 V C -0.841 175.543 176.094 0.484 0.000 1.020 9 V CA -0.690 61.800 62.300 0.316 0.000 0.850 9 V CB -0.074 31.894 31.823 0.242 0.000 0.987 9 V HN 0.744 nan 8.190 nan 0.000 0.436 10 Y N 1.831 122.201 120.300 0.117 0.000 2.641 10 Y HA 0.754 5.307 4.550 0.005 0.000 0.333 10 Y C -0.276 175.597 175.900 -0.044 0.000 1.174 10 Y CA -1.076 57.126 58.100 0.171 0.000 1.057 10 Y CB 1.104 39.656 38.460 0.152 0.000 1.322 10 Y HN 0.553 nan 8.280 nan 0.000 0.457 11 S N 1.379 117.170 115.700 0.150 0.000 2.654 11 S HA 0.434 4.907 4.470 0.006 0.000 0.283 11 S C 0.796 175.482 174.600 0.143 0.000 1.180 11 S CA -0.450 57.764 58.200 0.023 0.000 1.021 11 S CB 2.134 65.503 63.200 0.282 0.000 1.018 11 S HN 1.033 nan 8.310 nan 0.000 0.532 12 R N 0.737 121.273 120.500 0.060 0.000 2.082 12 R HA -0.074 4.269 4.340 0.006 0.000 0.234 12 R C 0.374 176.554 176.300 -0.200 0.000 1.136 12 R CA 1.419 57.454 56.100 -0.109 0.000 0.935 12 R CB -0.299 29.847 30.300 -0.257 0.000 0.842 12 R HN 0.809 nan 8.270 nan 0.000 0.430 13 H N -0.654 118.532 119.070 0.193 0.000 2.615 13 H HA 0.333 4.892 4.556 0.004 0.000 0.346 13 H C -2.238 173.211 175.328 0.202 0.000 1.200 13 H CA -2.655 53.490 56.048 0.163 0.000 1.264 13 H CB 0.618 30.456 29.762 0.127 0.000 1.699 13 H HN 0.067 nan 8.280 nan 0.000 0.567 14 P HA -0.004 nan 4.420 nan 0.000 0.262 14 P C -0.707 176.752 177.300 0.265 0.000 1.182 14 P CA 0.159 63.407 63.100 0.247 0.000 0.761 14 P CB 0.271 32.073 31.700 0.169 0.000 0.795 15 A N 3.802 126.813 122.820 0.318 0.000 2.350 15 A HA 0.224 4.548 4.320 0.006 0.000 0.293 15 A C 0.129 177.828 177.584 0.193 0.000 1.231 15 A CA -0.125 52.116 52.037 0.340 0.000 0.883 15 A CB -0.294 19.101 19.000 0.658 0.000 1.133 15 A HN 0.512 nan 8.150 nan 0.000 0.533 16 E N 2.330 122.598 120.200 0.113 0.000 2.199 16 E HA 0.233 4.586 4.350 0.006 0.000 0.269 16 E C -0.827 175.790 176.600 0.028 0.000 0.899 16 E CA -1.100 55.337 56.400 0.063 0.000 0.772 16 E CB 1.224 30.946 29.700 0.038 0.000 1.155 16 E HN 0.669 nan 8.360 nan 0.000 0.408 17 N N 1.187 119.907 118.700 0.032 0.000 2.468 17 N HA 0.138 4.881 4.740 0.006 0.000 0.265 17 N C 0.858 176.361 175.510 -0.011 0.000 1.199 17 N CA 0.921 53.981 53.050 0.017 0.000 0.928 17 N CB 1.135 39.641 38.487 0.032 0.000 1.059 17 N HN 0.885 nan 8.380 nan 0.000 0.467 18 G N 1.246 110.024 108.800 -0.035 0.000 2.176 18 G HA2 -0.287 3.677 3.960 0.006 0.000 0.253 18 G HA3 -0.287 3.677 3.960 0.006 0.000 0.253 18 G C -0.120 174.745 174.900 -0.058 0.000 0.979 18 G CA 0.054 45.130 45.100 -0.041 0.000 0.641 18 G HN 0.541 nan 8.290 nan 0.000 0.530 19 K N 0.765 121.119 120.400 -0.077 0.000 2.221 19 K HA 0.600 4.923 4.320 0.006 0.000 0.258 19 K C 0.345 176.870 176.600 -0.125 0.000 0.944 19 K CA -0.287 55.954 56.287 -0.077 0.000 0.823 19 K CB 1.890 34.361 32.500 -0.048 0.000 1.113 19 K HN 0.135 nan 8.250 nan 0.000 0.431 20 S N 2.196 117.837 115.700 -0.097 0.000 2.563 20 S HA 0.074 4.548 4.470 0.006 0.000 0.284 20 S C -0.180 174.387 174.600 -0.055 0.000 1.331 20 S CA 0.142 58.277 58.200 -0.108 0.000 1.047 20 S CB 0.111 63.278 63.200 -0.055 0.000 0.859 20 S HN 0.685 nan 8.310 nan 0.000 0.514 21 N N 1.139 119.797 118.700 -0.071 0.000 3.339 21 N HA 0.439 5.182 4.740 0.006 0.000 0.275 21 N C -2.170 173.474 175.510 0.223 0.000 1.514 21 N CA -0.537 52.616 53.050 0.172 0.000 0.879 21 N CB 0.508 39.071 38.487 0.126 0.000 1.557 21 N HN 0.523 nan 8.380 nan 0.000 0.524 22 F N 0.653 120.791 119.950 0.313 0.000 2.551 22 F HA 0.542 5.069 4.527 0.001 0.000 0.316 22 F C -0.185 175.495 175.800 -0.199 0.000 1.089 22 F CA -0.826 57.262 58.000 0.146 0.000 0.915 22 F CB 1.708 40.731 39.000 0.039 0.000 1.186 22 F HN 0.245 nan 8.300 nan 0.000 0.456 23 L N 4.534 125.464 121.223 -0.488 0.000 2.264 23 L HA 0.497 4.841 4.340 0.006 0.000 0.289 23 L C -0.902 175.677 176.870 -0.485 0.000 1.044 23 L CA -0.165 54.090 54.840 -0.976 0.000 0.807 23 L CB 0.272 41.441 42.059 -1.483 0.000 1.192 23 L HN 0.453 nan 8.230 nan 0.000 0.425 24 N N 3.423 121.775 118.700 -0.581 0.000 2.361 24 N HA 0.439 5.183 4.740 0.006 0.000 0.302 24 N C -1.405 173.868 175.510 -0.395 0.000 1.074 24 N CA -0.355 52.387 53.050 -0.513 0.000 0.850 24 N CB 1.859 39.729 38.487 -1.028 0.000 1.228 24 N HN 0.611 nan 8.380 nan 0.000 0.491 25 c N 3.547 122.101 118.600 -0.076 0.000 2.534 25 c HA 0.372 4.946 4.570 0.006 0.000 0.309 25 c C -1.035 173.232 174.090 0.294 0.000 1.072 25 c CA -0.787 55.592 56.329 0.084 0.000 1.441 25 c CB -1.552 40.985 42.510 0.045 0.000 1.906 25 c HN 0.660 nan 8.230 nan 0.000 0.429 26 Y N 6.265 126.719 120.300 0.256 0.000 2.383 26 Y HA 0.536 5.090 4.550 0.006 0.000 0.344 26 Y C 0.108 176.167 175.900 0.265 0.000 0.986 26 Y CA -0.246 58.044 58.100 0.318 0.000 1.175 26 Y CB 1.047 39.751 38.460 0.407 0.000 1.152 26 Y HN 0.646 nan 8.280 nan 0.000 0.511 27 V N 3.790 123.681 119.914 -0.038 0.000 2.495 27 V HA 0.934 5.057 4.120 0.006 0.000 0.298 27 V C -0.548 175.524 176.094 -0.036 0.000 1.031 27 V CA -0.213 62.056 62.300 -0.051 0.000 0.871 27 V CB 0.983 32.768 31.823 -0.064 0.000 0.988 27 V HN 0.828 nan 8.190 nan 0.000 0.432 28 S N 2.017 117.732 115.700 0.024 0.000 2.638 28 S HA 0.860 5.334 4.470 0.006 0.000 0.274 28 S C 0.601 175.314 174.600 0.188 0.000 1.157 28 S CA 0.052 58.302 58.200 0.084 0.000 0.826 28 S CB 1.236 64.310 63.200 -0.210 0.000 1.139 28 S HN 2.687 nan 8.310 nan 0.000 0.474 29 G N 0.317 109.182 108.800 0.108 0.000 2.143 29 G HA2 -0.174 3.789 3.960 0.006 0.000 0.248 29 G HA3 -0.174 3.789 3.960 0.006 0.000 0.248 29 G C -0.241 174.739 174.900 0.132 0.000 0.991 29 G CA 0.515 45.670 45.100 0.092 0.000 0.689 29 G HN 1.707 nan 8.290 nan 0.000 0.522 30 F N -0.379 119.616 119.950 0.074 0.000 2.432 30 F HA 0.908 5.438 4.527 0.005 0.000 0.329 30 F C 0.031 176.001 175.800 0.283 0.000 1.076 30 F CA -1.900 56.108 58.000 0.013 0.000 1.018 30 F CB 1.454 40.274 39.000 -0.300 0.000 1.201 30 F HN 0.182 nan 8.300 nan 0.000 0.489 31 H N 1.415 120.713 119.070 0.380 0.000 3.086 31 H HA 0.343 4.902 4.556 0.006 0.000 0.353 31 H C -2.958 172.655 175.328 0.475 0.000 1.134 31 H CA -1.602 54.707 56.048 0.435 0.000 1.248 31 H CB 2.946 32.859 29.762 0.252 0.000 1.878 31 H HN 0.389 nan 8.280 nan 0.000 0.527 32 P HA -0.008 nan 4.420 nan 0.000 0.300 32 P C 0.626 177.959 177.300 0.054 0.000 1.294 32 P CA 0.365 63.492 63.100 0.046 0.000 0.757 32 P CB 0.586 32.319 31.700 0.054 0.000 1.377 33 S N -3.235 112.291 115.700 -0.290 0.000 2.556 33 S HA 0.101 4.574 4.470 0.006 0.000 0.216 33 S C 0.165 174.749 174.600 -0.026 0.000 0.970 33 S CA 0.046 58.004 58.200 -0.403 0.000 0.912 33 S CB -0.814 61.706 63.200 -1.133 0.000 0.790 33 S HN 0.208 nan 8.310 nan 0.000 0.504 34 D N 1.746 122.131 120.400 -0.025 0.000 2.338 34 D HA 0.513 5.156 4.640 0.006 0.000 0.255 34 D C -0.685 175.602 176.300 -0.021 0.000 1.237 34 D CA 0.305 54.274 54.000 -0.052 0.000 0.883 34 D CB 0.565 41.306 40.800 -0.099 0.000 1.087 34 D HN 0.398 nan 8.370 nan 0.000 0.485 35 I N 1.275 121.809 120.570 -0.061 0.000 2.865 35 I HA 0.286 4.459 4.170 0.006 0.000 0.302 35 I C -1.040 174.979 176.117 -0.163 0.000 1.140 35 I CA -0.808 60.412 61.300 -0.134 0.000 1.021 35 I CB 1.852 39.590 38.000 -0.436 0.000 1.233 35 I HN 0.144 nan 8.210 nan 0.000 0.427 36 E N 5.906 125.995 120.200 -0.185 0.000 2.141 36 E HA 0.412 4.765 4.350 0.006 0.000 0.259 36 E C -1.431 174.989 176.600 -0.300 0.000 0.883 36 E CA -0.588 55.692 56.400 -0.200 0.000 0.744 36 E CB 2.266 31.887 29.700 -0.133 0.000 1.150 36 E HN 0.207 nan 8.360 nan 0.000 0.420 37 V N 3.740 123.365 119.914 -0.483 0.000 2.350 37 V HA 0.260 4.383 4.120 0.006 0.000 0.285 37 V C -0.517 175.250 176.094 -0.546 0.000 1.014 37 V CA -0.747 61.142 62.300 -0.686 0.000 0.831 37 V CB 1.441 32.399 31.823 -1.442 0.000 1.000 37 V HN 0.614 nan 8.190 nan 0.000 0.433 38 D N 4.197 124.415 120.400 -0.304 0.000 2.342 38 D HA 0.651 5.295 4.640 0.006 0.000 0.243 38 D C -0.509 175.716 176.300 -0.125 0.000 1.019 38 D CA -0.275 53.619 54.000 -0.177 0.000 0.864 38 D CB 2.737 43.472 40.800 -0.108 0.000 1.315 38 D HN 0.287 nan 8.370 nan 0.000 0.468 39 L N 1.308 122.486 121.223 -0.076 0.000 2.331 39 L HA 0.585 4.928 4.340 0.006 0.000 0.275 39 L C -0.541 176.334 176.870 0.008 0.000 1.022 39 L CA -0.842 53.973 54.840 -0.042 0.000 0.812 39 L CB 1.252 43.269 42.059 -0.069 0.000 1.257 39 L HN 0.110 nan 8.230 nan 0.000 0.435 40 L N 2.343 123.605 121.223 0.065 0.000 2.410 40 L HA 0.512 4.856 4.340 0.006 0.000 0.270 40 L C -0.610 176.364 176.870 0.172 0.000 0.983 40 L CA -0.646 54.246 54.840 0.086 0.000 0.822 40 L CB 2.048 44.135 42.059 0.046 0.000 1.285 40 L HN 0.461 nan 8.230 nan 0.000 0.409 41 K N 3.017 123.491 120.400 0.123 0.000 2.299 41 K HA 0.341 4.665 4.320 0.006 0.000 0.268 41 K C -0.296 176.251 176.600 -0.089 0.000 1.075 41 K CA -0.233 56.043 56.287 -0.018 0.000 0.936 41 K CB 0.164 32.731 32.500 0.112 0.000 1.228 41 K HN 0.700 nan 8.250 nan 0.000 0.454 42 N N 3.527 122.140 118.700 -0.145 0.000 2.746 42 N HA -0.217 4.527 4.740 0.006 0.000 0.250 42 N C 0.385 175.876 175.510 -0.033 0.000 1.055 42 N CA 0.493 53.493 53.050 -0.083 0.000 0.699 42 N CB -0.906 37.533 38.487 -0.081 0.000 0.919 42 N HN 1.034 nan 8.380 nan 0.000 0.548 43 G N -0.955 107.836 108.800 -0.014 0.000 2.205 43 G HA2 -0.344 3.619 3.960 0.006 0.000 0.261 43 G HA3 -0.344 3.619 3.960 0.006 0.000 0.261 43 G C -0.170 174.731 174.900 0.000 0.000 0.980 43 G CA 0.789 45.888 45.100 -0.002 0.000 0.632 43 G HN 0.562 nan 8.290 nan 0.000 0.533 44 E N 0.160 120.362 120.200 0.003 0.000 2.183 44 E HA 0.464 4.818 4.350 0.006 0.000 0.271 44 E C 0.423 177.031 176.600 0.013 0.000 0.919 44 E CA -0.973 55.431 56.400 0.005 0.000 0.781 44 E CB 1.296 30.998 29.700 0.004 0.000 1.140 44 E HN 0.263 nan 8.360 nan 0.000 0.402 45 R N 3.666 124.168 120.500 0.005 0.000 2.502 45 R HA 0.038 4.381 4.340 0.006 0.000 0.292 45 R C -0.394 175.913 176.300 0.010 0.000 0.998 45 R CA 0.121 56.222 56.100 0.001 0.000 1.056 45 R CB 0.145 30.440 30.300 -0.010 0.000 0.939 45 R HN 0.563 nan 8.270 nan 0.000 0.411 46 I N 5.222 125.800 120.570 0.014 0.000 2.496 46 I HA -0.048 4.125 4.170 0.006 0.000 0.285 46 I C 1.388 177.509 176.117 0.006 0.000 1.080 46 I CA 0.186 61.497 61.300 0.018 0.000 1.404 46 I CB 1.318 39.328 38.000 0.018 0.000 1.403 46 I HN 0.711 nan 8.210 nan 0.000 0.539 47 E N 5.327 125.531 120.200 0.007 0.000 2.051 47 E HA -0.139 4.215 4.350 0.006 0.000 0.189 47 E C 0.750 177.348 176.600 -0.003 0.000 0.979 47 E CA 0.778 57.180 56.400 0.003 0.000 0.803 47 E CB 0.040 29.742 29.700 0.004 0.000 0.761 47 E HN 0.550 nan 8.360 nan 0.000 0.451 48 K N 1.553 121.947 120.400 -0.011 0.000 3.216 48 K HA 0.196 4.520 4.320 0.006 0.000 0.277 48 K C -0.569 176.002 176.600 -0.049 0.000 1.246 48 K CA -0.088 56.183 56.287 -0.027 0.000 1.227 48 K CB 0.164 32.647 32.500 -0.028 0.000 1.487 48 K HN -0.173 nan 8.250 nan 0.000 0.341 49 V N 2.105 121.998 119.914 -0.034 0.000 2.348 49 V HA 0.151 4.275 4.120 0.006 0.000 0.270 49 V C 0.033 176.080 176.094 -0.077 0.000 1.037 49 V CA -0.576 61.701 62.300 -0.040 0.000 0.872 49 V CB 0.731 32.578 31.823 0.039 0.000 1.002 49 V HN 0.489 nan 8.190 nan 0.000 0.464 50 E N 3.387 123.398 120.200 -0.315 0.000 2.250 50 E HA 0.651 5.004 4.350 0.006 0.000 0.265 50 E C -0.872 175.379 176.600 -0.581 0.000 1.033 50 E CA -0.656 55.428 56.400 -0.526 0.000 0.888 50 E CB 1.718 30.918 29.700 -0.834 0.000 1.151 50 E HN 0.964 nan 8.360 nan 0.000 0.412 51 H N -2.237 116.567 119.070 -0.442 0.000 2.980 51 H HA 0.451 5.012 4.556 0.008 0.000 0.367 51 H C -0.743 174.567 175.328 -0.030 0.000 1.206 51 H CA -1.006 54.821 56.048 -0.368 0.000 1.126 51 H CB 0.885 29.941 29.762 -1.176 0.000 1.838 51 H HN 0.427 nan 8.280 nan 0.000 0.552 52 S N 0.495 116.299 115.700 0.175 0.000 2.652 52 S HA 0.203 4.677 4.470 0.006 0.000 0.267 52 S C -0.385 174.284 174.600 0.115 0.000 1.201 52 S CA -0.817 57.457 58.200 0.123 0.000 0.996 52 S CB 0.446 63.729 63.200 0.139 0.000 1.054 52 S HN 0.697 nan 8.310 nan 0.000 0.561 53 D N 0.912 121.352 120.400 0.067 0.000 2.308 53 D HA 0.246 4.890 4.640 0.006 0.000 0.251 53 D C -0.010 176.325 176.300 0.058 0.000 1.127 53 D CA -0.412 53.627 54.000 0.064 0.000 0.876 53 D CB 0.765 41.581 40.800 0.026 0.000 1.176 53 D HN 0.423 nan 8.370 nan 0.000 0.446 54 L N 2.163 123.433 121.223 0.078 0.000 2.640 54 L HA -0.014 4.329 4.340 0.006 0.000 0.280 54 L C 0.301 177.172 176.870 0.002 0.000 1.229 54 L CA 1.100 55.978 54.840 0.062 0.000 0.919 54 L CB 0.100 42.210 42.059 0.084 0.000 1.168 54 L HN 0.317 nan 8.230 nan 0.000 0.496 55 S N 3.444 119.019 115.700 -0.209 0.000 2.794 55 S HA 0.906 5.379 4.470 0.006 0.000 0.299 55 S C -1.125 173.186 174.600 -0.482 0.000 1.179 55 S CA -0.351 57.592 58.200 -0.429 0.000 0.838 55 S CB 0.932 63.778 63.200 -0.589 0.000 1.206 55 S HN 0.542 nan 8.310 nan 0.000 0.523 56 F N -1.026 118.708 119.950 -0.359 0.000 2.711 56 F HA 0.836 5.367 4.527 0.007 0.000 0.313 56 F C -0.275 175.552 175.800 0.045 0.000 1.141 56 F CA -0.918 56.947 58.000 -0.224 0.000 0.941 56 F CB 0.841 39.600 39.000 -0.402 0.000 1.349 56 F HN 0.400 nan 8.300 nan 0.000 0.464 57 S N 0.063 115.938 115.700 0.292 0.000 2.745 57 S HA 0.326 4.800 4.470 0.006 0.000 0.292 57 S C 0.872 175.455 174.600 -0.030 0.000 1.127 57 S CA -0.789 57.494 58.200 0.138 0.000 1.007 57 S CB 1.398 64.661 63.200 0.106 0.000 1.165 57 S HN 0.767 nan 8.310 nan 0.000 0.544 58 K N 0.706 121.038 120.400 -0.114 0.000 2.283 58 K HA -0.128 4.195 4.320 0.006 0.000 0.202 58 K C 0.245 176.629 176.600 -0.361 0.000 1.048 58 K CA 1.522 57.658 56.287 -0.252 0.000 0.948 58 K CB -0.242 32.157 32.500 -0.167 0.000 0.742 58 K HN 0.603 nan 8.250 nan 0.000 0.458 59 D N -2.046 118.230 120.400 -0.207 0.000 2.358 59 D HA -0.057 4.587 4.640 0.006 0.000 0.224 59 D C -0.364 175.923 176.300 -0.021 0.000 1.123 59 D CA -0.306 53.615 54.000 -0.132 0.000 0.833 59 D CB -0.663 40.121 40.800 -0.027 0.000 0.946 59 D HN 0.335 nan 8.370 nan 0.000 0.505 60 W N 0.403 121.651 121.300 -0.086 0.000 2.869 60 W HA -0.280 4.383 4.660 0.005 0.000 0.285 60 W C 0.170 176.462 176.519 -0.379 0.000 1.098 60 W CA 0.443 57.616 57.345 -0.287 0.000 0.571 60 W CB -2.487 26.768 29.460 -0.343 0.000 2.131 60 W HN 0.202 nan 8.180 nan 0.000 1.367 61 S N 0.116 115.793 115.700 -0.038 0.000 2.586 61 S HA 0.698 5.172 4.470 0.006 0.000 0.274 61 S C -0.202 174.257 174.600 -0.234 0.000 1.281 61 S CA -0.826 57.319 58.200 -0.092 0.000 1.035 61 S CB 1.024 64.233 63.200 0.015 0.000 0.962 61 S HN 0.070 nan 8.310 nan 0.000 0.512 62 F N 1.474 121.224 119.950 -0.334 0.000 2.370 62 F HA 0.555 5.085 4.527 0.005 0.000 0.324 62 F C 0.195 175.663 175.800 -0.553 0.000 1.116 62 F CA -0.639 57.038 58.000 -0.538 0.000 1.123 62 F CB 0.748 39.234 39.000 -0.858 0.000 1.238 62 F HN 0.755 nan 8.300 nan 0.000 0.536 63 Y N -0.456 119.832 120.300 -0.020 0.000 2.534 63 Y HA 0.831 5.383 4.550 0.004 0.000 0.345 63 Y C -1.972 174.086 175.900 0.264 0.000 1.031 63 Y CA -1.795 56.360 58.100 0.090 0.000 1.022 63 Y CB 1.064 39.538 38.460 0.023 0.000 1.292 63 Y HN 0.465 nan 8.280 nan 0.000 0.459 64 L N 3.644 125.154 121.223 0.477 0.000 2.409 64 L HA 0.574 4.918 4.340 0.006 0.000 0.262 64 L C -1.626 175.523 176.870 0.465 0.000 0.992 64 L CA -1.154 53.929 54.840 0.404 0.000 0.817 64 L CB 2.552 44.842 42.059 0.386 0.000 1.350 64 L HN 0.735 nan 8.230 nan 0.000 0.411 65 L N 2.434 123.901 121.223 0.407 0.000 2.316 65 L HA 0.479 4.822 4.340 0.006 0.000 0.280 65 L C -1.395 175.676 176.870 0.335 0.000 1.006 65 L CA 0.011 55.119 54.840 0.447 0.000 0.836 65 L CB 0.773 43.056 42.059 0.372 0.000 1.221 65 L HN 0.278 nan 8.230 nan 0.000 0.418 66 Y N 5.626 126.103 120.300 0.294 0.000 2.327 66 Y HA 0.532 5.086 4.550 0.007 0.000 0.336 66 Y C -0.384 175.638 175.900 0.203 0.000 1.035 66 Y CA -0.130 58.101 58.100 0.218 0.000 1.165 66 Y CB 0.964 39.469 38.460 0.075 0.000 1.181 66 Y HN 0.622 nan 8.280 nan 0.000 0.494 67 Y N -0.402 119.970 120.300 0.119 0.000 2.609 67 Y HA 0.859 5.411 4.550 0.004 0.000 0.342 67 Y C -0.678 175.282 175.900 0.100 0.000 1.058 67 Y CA -1.230 56.904 58.100 0.057 0.000 1.055 67 Y CB 2.193 40.677 38.460 0.041 0.000 1.292 67 Y HN 0.465 nan 8.280 nan 0.000 0.476 68 T N 0.637 115.291 114.554 0.167 0.000 2.942 68 T HA 0.207 4.560 4.350 0.006 0.000 0.327 68 T C -1.778 172.844 174.700 -0.129 0.000 1.360 68 T CA -0.671 61.433 62.100 0.008 0.000 1.055 68 T CB 1.643 70.444 68.868 -0.112 0.000 1.261 68 T HN 0.865 nan 8.240 nan 0.000 0.485 69 E N 2.732 122.708 120.200 -0.373 0.000 2.344 69 E HA 0.564 4.917 4.350 0.006 0.000 0.270 69 E C -0.767 175.697 176.600 -0.227 0.000 1.021 69 E CA -0.336 55.630 56.400 -0.724 0.000 0.887 69 E CB 0.403 29.709 29.700 -0.657 0.000 0.997 69 E HN 0.482 nan 8.360 nan 0.000 0.429 70 F N 0.525 120.202 119.950 -0.456 0.000 2.641 70 F HA 0.481 5.010 4.527 0.004 0.000 0.308 70 F C -1.253 174.419 175.800 -0.213 0.000 1.105 70 F CA -0.946 56.865 58.000 -0.315 0.000 0.964 70 F CB 1.820 40.534 39.000 -0.476 0.000 1.294 70 F HN 0.101 nan 8.300 nan 0.000 0.442 71 T N 4.355 118.637 114.554 -0.454 0.000 2.772 71 T HA 0.459 4.813 4.350 0.006 0.000 0.288 71 T C -2.680 171.741 174.700 -0.466 0.000 0.994 71 T CA -1.340 60.450 62.100 -0.517 0.000 0.951 71 T CB 1.397 70.133 68.868 -0.220 0.000 0.933 71 T HN 0.375 nan 8.240 nan 0.000 0.447 72 P HA 0.366 nan 4.420 nan 0.000 0.274 72 P C -0.233 177.095 177.300 0.047 0.000 1.231 72 P CA -0.371 62.672 63.100 -0.095 0.000 0.790 72 P CB 0.619 32.364 31.700 0.075 0.000 0.951 73 T N -2.919 111.731 114.554 0.160 0.000 2.858 73 T HA 0.331 4.684 4.350 0.006 0.000 0.285 73 T C 0.971 175.744 174.700 0.122 0.000 1.052 73 T CA -0.617 61.544 62.100 0.102 0.000 1.009 73 T CB 1.422 70.333 68.868 0.072 0.000 1.241 73 T HN 0.360 nan 8.240 nan 0.000 0.542 74 E N 0.166 120.410 120.200 0.074 0.000 2.072 74 E HA -0.113 4.241 4.350 0.006 0.000 0.191 74 E C 1.568 178.201 176.600 0.055 0.000 0.985 74 E CA 0.952 57.388 56.400 0.059 0.000 0.801 74 E CB 0.065 29.786 29.700 0.034 0.000 0.750 74 E HN 0.505 nan 8.360 nan 0.000 0.452 75 K N 0.466 120.894 120.400 0.045 0.000 2.314 75 K HA 0.051 4.374 4.320 0.006 0.000 0.198 75 K C 0.014 176.624 176.600 0.015 0.000 1.045 75 K CA 0.169 56.471 56.287 0.024 0.000 0.988 75 K CB 0.132 32.640 32.500 0.013 0.000 0.783 75 K HN 0.085 nan 8.250 nan 0.000 0.484 76 D N 2.814 123.235 120.400 0.035 0.000 2.389 76 D HA 0.090 4.734 4.640 0.006 0.000 0.247 76 D C -0.019 176.246 176.300 -0.059 0.000 1.128 76 D CA 0.476 54.446 54.000 -0.049 0.000 0.884 76 D CB 0.885 41.678 40.800 -0.012 0.000 1.194 76 D HN 0.040 nan 8.370 nan 0.000 0.441 77 E N 1.821 121.874 120.200 -0.246 0.000 2.238 77 E HA 0.397 4.750 4.350 0.006 0.000 0.267 77 E C -0.867 175.569 176.600 -0.273 0.000 0.887 77 E CA -0.763 55.577 56.400 -0.100 0.000 0.769 77 E CB 1.904 31.583 29.700 -0.035 0.000 1.187 77 E HN 0.330 nan 8.360 nan 0.000 0.416 78 Y N -0.039 120.439 120.300 0.296 0.000 2.545 78 Y HA 0.675 5.230 4.550 0.007 0.000 0.348 78 Y C -0.033 175.975 175.900 0.179 0.000 1.002 78 Y CA -0.665 57.555 58.100 0.201 0.000 1.039 78 Y CB 2.441 40.972 38.460 0.118 0.000 1.271 78 Y HN 0.712 nan 8.280 nan 0.000 0.467 79 A N 0.396 123.370 122.820 0.257 0.000 2.588 79 A HA 0.761 5.084 4.320 0.006 0.000 0.290 79 A C -1.883 175.749 177.584 0.080 0.000 1.136 79 A CA -0.741 51.391 52.037 0.158 0.000 0.681 79 A CB 1.364 20.428 19.000 0.107 0.000 1.282 79 A HN 0.835 nan 8.150 nan 0.000 0.421 80 c N 0.594 119.224 118.600 0.050 0.000 2.432 80 c HA 0.768 5.342 4.570 0.006 0.000 0.334 80 c C -0.271 173.807 174.090 -0.020 0.000 1.155 80 c CA -0.455 55.871 56.329 -0.005 0.000 1.335 80 c CB 0.239 42.746 42.510 -0.006 0.000 1.964 80 c HN 0.893 nan 8.230 nan 0.000 0.444 81 R N 4.812 125.281 120.500 -0.051 0.000 2.255 81 R HA 0.763 5.107 4.340 0.006 0.000 0.326 81 R C -1.373 174.866 176.300 -0.102 0.000 0.986 81 R CA -0.254 55.812 56.100 -0.057 0.000 0.847 81 R CB 1.127 31.400 30.300 -0.046 0.000 1.111 81 R HN 0.646 nan 8.270 nan 0.000 0.452 82 V N 4.324 124.184 119.914 -0.091 0.000 2.555 82 V HA 0.385 4.508 4.120 0.006 0.000 0.302 82 V C -0.557 175.484 176.094 -0.087 0.000 1.038 82 V CA -0.949 61.275 62.300 -0.127 0.000 0.887 82 V CB 1.815 33.556 31.823 -0.138 0.000 0.991 82 V HN 0.746 nan 8.190 nan 0.000 0.434 83 N N 2.279 120.923 118.700 -0.093 0.000 2.238 83 N HA 0.541 5.285 4.740 0.006 0.000 0.302 83 N C -1.237 174.277 175.510 0.007 0.000 1.072 83 N CA -0.414 52.610 53.050 -0.043 0.000 0.792 83 N CB 1.657 40.112 38.487 -0.054 0.000 1.425 83 N HN 0.909 nan 8.380 nan 0.000 0.478 84 H N 1.417 120.435 119.070 -0.087 0.000 2.981 84 H HA 0.218 4.777 4.556 0.006 0.000 0.327 84 H C -0.351 174.962 175.328 -0.025 0.000 1.342 84 H CA -0.496 55.510 56.048 -0.071 0.000 1.123 84 H CB 1.623 31.341 29.762 -0.074 0.000 1.851 84 H HN 0.259 nan 8.280 nan 0.000 0.531 85 V N 2.159 121.812 119.914 -0.435 0.000 3.141 85 V HA -0.129 3.995 4.120 0.006 0.000 0.265 85 V C 1.792 177.890 176.094 0.006 0.000 1.126 85 V CA 2.507 64.693 62.300 -0.191 0.000 1.141 85 V CB -0.569 31.113 31.823 -0.236 0.000 0.743 85 V HN 0.851 nan 8.190 nan 0.000 0.492 86 T N -2.261 112.407 114.554 0.190 0.000 3.107 86 T HA 0.291 4.645 4.350 0.006 0.000 0.249 86 T C 0.430 175.204 174.700 0.123 0.000 1.096 86 T CA 0.009 62.224 62.100 0.192 0.000 1.012 86 T CB -0.192 68.839 68.868 0.272 0.000 0.977 86 T HN 0.321 nan 8.240 nan 0.000 0.527 87 L N 1.899 123.186 121.223 0.106 0.000 2.329 87 L HA 0.467 4.810 4.340 0.006 0.000 0.279 87 L C 1.601 178.490 176.870 0.031 0.000 1.014 87 L CA -0.829 54.047 54.840 0.060 0.000 0.814 87 L CB 2.005 44.097 42.059 0.055 0.000 1.257 87 L HN 0.127 nan 8.230 nan 0.000 0.424 88 S N 1.804 117.517 115.700 0.022 0.000 2.345 88 S HA -0.107 4.366 4.470 0.006 0.000 0.220 88 S C 0.481 175.083 174.600 0.003 0.000 1.031 88 S CA 0.497 58.703 58.200 0.011 0.000 0.996 88 S CB -0.243 62.963 63.200 0.010 0.000 0.882 88 S HN 0.747 nan 8.310 nan 0.000 0.445 89 Q N 0.682 120.485 119.800 0.004 0.000 2.484 89 Q HA 0.619 4.963 4.340 0.006 0.000 0.285 89 Q C -3.245 172.752 176.000 -0.005 0.000 1.097 89 Q CA -2.900 52.901 55.803 -0.003 0.000 0.802 89 Q CB 0.914 29.649 28.738 -0.003 0.000 1.444 89 Q HN 0.013 nan 8.270 nan 0.000 0.429 90 P HA -0.055 nan 4.420 nan 0.000 0.260 90 P C -1.065 176.227 177.300 -0.014 0.000 1.185 90 P CA 0.399 63.486 63.100 -0.021 0.000 0.763 90 P CB 0.498 32.180 31.700 -0.030 0.000 0.776 91 K N 3.858 124.250 120.400 -0.014 0.000 2.234 91 K HA 0.359 4.683 4.320 0.006 0.000 0.282 91 K C -0.064 176.533 176.600 -0.006 0.000 1.039 91 K CA -0.607 55.677 56.287 -0.005 0.000 0.928 91 K CB 0.328 32.828 32.500 -0.000 0.000 1.039 91 K HN 0.430 nan 8.250 nan 0.000 0.470 92 I N 4.253 124.827 120.570 0.005 0.000 2.359 92 I HA 0.236 4.409 4.170 0.006 0.000 0.294 92 I C -0.647 175.488 176.117 0.030 0.000 0.987 92 I CA -1.107 60.201 61.300 0.013 0.000 1.225 92 I CB 1.791 39.800 38.000 0.015 0.000 1.366 92 I HN 0.192 nan 8.210 nan 0.000 0.466 93 V N 5.513 125.454 119.914 0.044 0.000 2.487 93 V HA 0.391 4.514 4.120 0.006 0.000 0.298 93 V C -0.114 176.042 176.094 0.103 0.000 1.028 93 V CA -1.067 61.275 62.300 0.070 0.000 0.860 93 V CB 1.319 33.190 31.823 0.078 0.000 0.991 93 V HN 0.638 nan 8.190 nan 0.000 0.427 94 K N 2.637 123.105 120.400 0.112 0.000 2.154 94 K HA 0.307 4.630 4.320 0.006 0.000 0.264 94 K C -0.765 175.975 176.600 0.235 0.000 1.008 94 K CA -0.470 55.909 56.287 0.153 0.000 0.937 94 K CB 1.400 33.962 32.500 0.103 0.000 1.002 94 K HN 0.728 nan 8.250 nan 0.000 0.469 95 W N 3.704 125.059 121.300 0.093 0.000 2.358 95 W HA 0.089 4.753 4.660 0.007 0.000 0.307 95 W C -0.707 175.879 176.519 0.112 0.000 1.203 95 W CA -0.423 56.986 57.345 0.107 0.000 1.279 95 W CB 0.387 29.923 29.460 0.127 0.000 1.264 95 W HN 0.422 nan 8.180 nan 0.000 0.474 96 D N 5.703 125.972 120.400 -0.217 0.000 2.443 96 D HA 0.106 4.749 4.640 0.006 0.000 0.221 96 D C 1.373 177.342 176.300 -0.552 0.000 1.097 96 D CA -0.424 53.369 54.000 -0.346 0.000 0.865 96 D CB 0.699 41.433 40.800 -0.110 0.000 1.034 96 D HN 0.647 nan 8.370 nan 0.000 0.511 97 R N 2.467 122.432 120.500 -0.891 0.000 2.339 97 R HA 0.035 4.378 4.340 0.006 0.000 0.199 97 R C -0.317 175.858 176.300 -0.208 0.000 1.018 97 R CA 0.346 56.045 56.100 -0.669 0.000 1.036 97 R CB -0.085 29.723 30.300 -0.820 0.000 0.899 97 R HN 0.262 nan 8.270 nan 0.000 0.473 98 D N 0.177 120.475 120.400 -0.170 0.000 2.219 98 D HA 0.085 4.728 4.640 0.006 0.000 0.191 98 D C -0.625 175.641 176.300 -0.057 0.000 1.272 98 D CA -0.546 53.413 54.000 -0.069 0.000 0.873 98 D CB 0.657 41.427 40.800 -0.049 0.000 1.730 98 D HN -0.025 nan 8.370 nan 0.000 0.519 99 M N 0.000 119.583 119.600 -0.029 0.000 2.572 99 M HA 0.000 4.483 4.480 0.006 0.000 0.227 99 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 99 M CB 0.000 32.605 32.600 0.008 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411