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 1dm9_1_B DATA FIRST_RESID 4 DATA SEQUENCE KPAVEVRLDK WLWAARFYKT RALAREMIEG GKVHYNGQRS KPSKIVELNA DATA SEQUENCE TLTLRQGNDE RTVIVKAITE QRRPASEAAL LYEETAESVE KREKMALARK DATA SEQUENCE LNALTMP 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.605 176.600 0.009 0.000 0.988 4 K CA 0.000 56.291 56.287 0.006 0.000 0.838 4 K CB 0.000 32.504 32.500 0.007 0.000 1.064 5 P HA 0.601 nan 4.420 nan 0.000 0.269 5 P C 1.206 178.518 177.300 0.019 0.000 1.215 5 P CA 0.999 64.107 63.100 0.013 0.000 0.780 5 P CB 0.598 32.306 31.700 0.013 0.000 0.898 6 A N 1.284 124.117 122.820 0.021 0.000 1.908 6 A HA 0.142 4.462 4.320 -0.001 0.000 0.218 6 A C 0.995 178.599 177.584 0.032 0.000 1.181 6 A CA 2.134 54.186 52.037 0.025 0.000 0.627 6 A CB -0.338 18.677 19.000 0.025 0.000 0.818 6 A HN 0.535 nan 8.150 nan 0.000 0.445 7 V N 0.854 120.791 119.914 0.038 0.000 2.482 7 V HA 0.328 4.448 4.120 -0.001 0.000 0.295 7 V C -1.208 174.917 176.094 0.052 0.000 1.026 7 V CA -0.652 61.678 62.300 0.051 0.000 0.856 7 V CB 1.537 33.396 31.823 0.061 0.000 1.001 7 V HN 0.463 nan 8.190 nan 0.000 0.424 8 E N 4.342 124.575 120.200 0.055 0.000 2.267 8 E HA 0.542 4.892 4.350 -0.001 0.000 0.248 8 E C -1.426 175.219 176.600 0.074 0.000 0.899 8 E CA -0.475 55.956 56.400 0.052 0.000 0.764 8 E CB 2.643 32.363 29.700 0.034 0.000 1.227 8 E HN 0.381 nan 8.360 nan 0.000 0.421 9 V N 3.465 123.438 119.914 0.099 0.000 2.444 9 V HA 0.321 4.440 4.120 -0.001 0.000 0.294 9 V C 0.220 176.399 176.094 0.143 0.000 1.022 9 V CA -0.860 61.529 62.300 0.148 0.000 0.850 9 V CB 1.656 33.617 31.823 0.230 0.000 0.992 9 V HN 0.580 nan 8.190 nan 0.000 0.426 10 R N 2.231 122.810 120.500 0.131 0.000 2.694 10 R HA 0.151 4.491 4.340 -0.001 0.000 0.268 10 R C 1.147 177.558 176.300 0.186 0.000 1.061 10 R CA -0.508 55.657 56.100 0.108 0.000 1.133 10 R CB 0.385 30.731 30.300 0.078 0.000 1.020 10 R HN 0.631 nan 8.270 nan 0.000 0.475 11 L N 2.612 123.920 121.223 0.142 0.000 2.046 11 L HA -0.221 4.119 4.340 -0.001 0.000 0.208 11 L C 1.570 178.625 176.870 0.307 0.000 1.077 11 L CA 2.152 57.127 54.840 0.225 0.000 0.747 11 L CB -0.611 41.532 42.059 0.139 0.000 0.896 11 L HN 0.809 nan 8.230 nan 0.000 0.432 12 D N -0.814 119.708 120.400 0.203 0.000 2.104 12 D HA -0.287 4.353 4.640 -0.001 0.000 0.194 12 D C 2.033 178.497 176.300 0.275 0.000 0.994 12 D CA 1.602 55.724 54.000 0.203 0.000 0.830 12 D CB -0.548 40.305 40.800 0.088 0.000 0.959 12 D HN 0.236 nan 8.370 nan 0.000 0.452 13 K N 0.026 120.570 120.400 0.240 0.000 2.032 13 K HA -0.146 4.173 4.320 -0.001 0.000 0.209 13 K C 2.069 178.939 176.600 0.450 0.000 1.048 13 K CA 1.391 57.852 56.287 0.289 0.000 0.927 13 K CB -1.063 31.566 32.500 0.214 0.000 0.712 13 K HN 0.399 nan 8.250 nan 0.000 0.441 14 W N 0.907 122.361 121.300 0.257 0.000 2.335 14 W HA -0.156 4.504 4.660 -0.000 0.000 0.311 14 W C 1.545 178.252 176.519 0.313 0.000 1.213 14 W CA 1.909 59.410 57.345 0.261 0.000 1.274 14 W CB -0.253 29.340 29.460 0.222 0.000 1.148 14 W HN 0.084 nan 8.180 nan 0.000 0.498 15 L N -0.693 120.924 121.223 0.657 0.000 2.043 15 L HA -0.220 4.120 4.340 -0.001 0.000 0.212 15 L C 2.262 179.355 176.870 0.371 0.000 1.075 15 L CA 1.981 57.176 54.840 0.592 0.000 0.752 15 L CB -1.186 41.283 42.059 0.682 0.000 0.891 15 L HN 0.270 nan 8.230 nan 0.000 0.432 16 W N 0.636 122.035 121.300 0.165 0.000 2.409 16 W HA -0.134 4.526 4.660 -0.001 0.000 0.299 16 W C 2.474 178.958 176.519 -0.060 0.000 1.203 16 W CA 1.388 58.779 57.345 0.077 0.000 1.298 16 W CB -0.149 29.365 29.460 0.090 0.000 1.127 16 W HN 0.067 nan 8.180 nan 0.000 0.528 17 A N 0.712 123.525 122.820 -0.011 0.000 1.972 17 A HA 0.020 4.339 4.320 -0.001 0.000 0.219 17 A C 1.992 179.269 177.584 -0.511 0.000 1.169 17 A CA 1.913 53.727 52.037 -0.371 0.000 0.635 17 A CB -1.360 17.550 19.000 -0.150 0.000 0.810 17 A HN 0.441 nan 8.150 nan 0.000 0.446 18 A N -1.333 121.127 122.820 -0.599 0.000 2.238 18 A HA 0.299 4.619 4.320 -0.001 0.000 0.208 18 A C 1.100 178.282 177.584 -0.669 0.000 1.177 18 A CA 0.501 52.129 52.037 -0.682 0.000 0.804 18 A CB -0.391 18.024 19.000 -0.976 0.000 0.823 18 A HN 0.526 nan 8.150 nan 0.000 0.482 19 R N -3.138 117.054 120.500 -0.512 0.000 3.878 19 R HA -0.237 4.103 4.340 -0.001 0.000 0.330 19 R C 0.269 176.307 176.300 -0.436 0.000 1.186 19 R CA 1.234 57.075 56.100 -0.433 0.000 0.885 19 R CB -2.813 27.248 30.300 -0.398 0.000 1.377 19 R HN 0.558 nan 8.270 nan 0.000 0.523 20 F N -0.654 119.137 119.950 -0.265 0.000 2.367 20 F HA 0.036 4.563 4.527 -0.000 0.000 0.298 20 F C 0.979 176.339 175.800 -0.734 0.000 1.094 20 F CA 0.826 58.522 58.000 -0.506 0.000 1.409 20 F CB 0.182 38.822 39.000 -0.599 0.000 1.064 20 F HN 0.013 nan 8.300 nan 0.000 0.528 21 Y N -2.051 118.368 120.300 0.199 0.000 2.553 21 Y HA 0.463 5.013 4.550 -0.001 0.000 0.347 21 Y C 0.918 176.927 175.900 0.181 0.000 1.019 21 Y CA -1.086 57.119 58.100 0.176 0.000 1.032 21 Y CB 1.049 39.627 38.460 0.197 0.000 1.284 21 Y HN -0.338 nan 8.280 nan 0.000 0.466 22 K N 0.079 120.669 120.400 0.317 0.000 2.148 22 K HA 0.095 4.415 4.320 -0.001 0.000 0.204 22 K C 0.654 177.524 176.600 0.450 0.000 1.050 22 K CA 1.932 58.382 56.287 0.271 0.000 0.942 22 K CB -0.590 32.016 32.500 0.177 0.000 0.724 22 K HN 0.738 nan 8.250 nan 0.000 0.446 23 T N -3.821 110.972 114.554 0.397 0.000 2.906 23 T HA 0.552 4.901 4.350 -0.001 0.000 0.295 23 T C 0.643 175.410 174.700 0.111 0.000 1.075 23 T CA -0.654 61.587 62.100 0.236 0.000 1.005 23 T CB 1.994 70.907 68.868 0.076 0.000 1.136 23 T HN 0.204 nan 8.240 nan 0.000 0.498 24 R N 0.822 121.178 120.500 -0.239 0.000 2.096 24 R HA 0.119 4.459 4.340 -0.001 0.000 0.235 24 R C 2.678 178.939 176.300 -0.066 0.000 1.127 24 R CA 1.438 57.447 56.100 -0.153 0.000 0.968 24 R CB -0.903 29.192 30.300 -0.342 0.000 0.861 24 R HN 0.786 nan 8.270 nan 0.000 0.440 25 A N 1.255 124.026 122.820 -0.081 0.000 1.902 25 A HA -0.140 4.179 4.320 -0.001 0.000 0.217 25 A C 2.128 179.684 177.584 -0.047 0.000 1.181 25 A CA 1.133 53.137 52.037 -0.056 0.000 0.623 25 A CB -0.610 18.361 19.000 -0.048 0.000 0.818 25 A HN 0.307 nan 8.150 nan 0.000 0.443 26 L N -0.781 120.430 121.223 -0.021 0.000 2.046 26 L HA -0.182 4.158 4.340 -0.001 0.000 0.208 26 L C 2.909 179.650 176.870 -0.214 0.000 1.077 26 L CA 1.523 56.328 54.840 -0.059 0.000 0.747 26 L CB -0.518 41.564 42.059 0.039 0.000 0.896 26 L HN 0.441 nan 8.230 nan 0.000 0.432 27 A N -0.121 122.615 122.820 -0.139 0.000 1.908 27 A HA -0.288 4.032 4.320 -0.001 0.000 0.218 27 A C 2.340 179.829 177.584 -0.158 0.000 1.181 27 A CA 1.884 53.780 52.037 -0.234 0.000 0.627 27 A CB -0.605 18.507 19.000 0.185 0.000 0.818 27 A HN 0.452 nan 8.150 nan 0.000 0.445 28 R N -0.241 120.215 120.500 -0.073 0.000 2.081 28 R HA -0.164 4.175 4.340 -0.001 0.000 0.235 28 R C 2.086 178.343 176.300 -0.072 0.000 1.131 28 R CA 1.842 57.913 56.100 -0.049 0.000 0.960 28 R CB -0.244 30.034 30.300 -0.038 0.000 0.856 28 R HN 0.713 nan 8.270 nan 0.000 0.436 29 E N -0.380 119.763 120.200 -0.096 0.000 2.077 29 E HA -0.194 4.156 4.350 -0.001 0.000 0.193 29 E C 2.011 178.546 176.600 -0.109 0.000 0.989 29 E CA 1.249 57.597 56.400 -0.087 0.000 0.800 29 E CB -0.011 29.642 29.700 -0.078 0.000 0.746 29 E HN 0.276 nan 8.360 nan 0.000 0.452 30 M N 0.185 119.662 119.600 -0.205 0.000 2.229 30 M HA -0.092 4.388 4.480 -0.001 0.000 0.264 30 M C 2.291 178.537 176.300 -0.090 0.000 1.063 30 M CA 1.242 56.421 55.300 -0.201 0.000 1.114 30 M CB -0.560 31.750 32.600 -0.482 0.000 1.387 30 M HN 0.169 nan 8.290 nan 0.000 0.420 31 I N -0.037 120.488 120.570 -0.074 0.000 2.252 31 I HA -0.263 3.907 4.170 -0.001 0.000 0.245 31 I C 2.208 178.328 176.117 0.005 0.000 1.102 31 I CA 1.182 62.483 61.300 0.002 0.000 1.385 31 I CB -0.326 37.684 38.000 0.018 0.000 1.064 31 I HN 0.349 nan 8.210 nan 0.000 0.414 32 E N 0.670 120.860 120.200 -0.017 0.000 2.110 32 E HA -0.153 4.197 4.350 -0.001 0.000 0.193 32 E C 2.117 178.715 176.600 -0.002 0.000 0.988 32 E CA 1.122 57.515 56.400 -0.011 0.000 0.804 32 E CB -0.284 29.404 29.700 -0.021 0.000 0.745 32 E HN 0.561 nan 8.360 nan 0.000 0.458 33 G N -0.102 108.694 108.800 -0.007 0.000 2.848 33 G HA2 0.073 4.032 3.960 -0.001 0.000 0.208 33 G HA3 0.073 4.032 3.960 -0.001 0.000 0.208 33 G C 1.062 175.980 174.900 0.029 0.000 1.152 33 G CA 0.286 45.388 45.100 0.004 0.000 0.789 33 G HN 0.393 nan 8.290 nan 0.000 0.531 34 G N 0.407 109.239 108.800 0.053 0.000 2.155 34 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.257 34 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.257 34 G C 1.218 176.190 174.900 0.120 0.000 0.983 34 G CA 0.635 45.809 45.100 0.123 0.000 0.676 34 G HN 0.445 nan 8.290 nan 0.000 0.528 35 K N -0.520 119.913 120.400 0.055 0.000 2.459 35 K HA 0.291 4.611 4.320 -0.001 0.000 0.193 35 K C 0.787 177.403 176.600 0.025 0.000 1.030 35 K CA 0.502 56.800 56.287 0.019 0.000 1.026 35 K CB 0.661 33.177 32.500 0.027 0.000 0.809 35 K HN 0.427 nan 8.250 nan 0.000 0.504 36 V N 1.822 121.795 119.914 0.098 0.000 2.588 36 V HA 0.214 4.334 4.120 -0.001 0.000 0.304 36 V C -0.944 175.326 176.094 0.293 0.000 1.042 36 V CA -0.963 61.411 62.300 0.123 0.000 0.877 36 V CB 1.830 33.736 31.823 0.137 0.000 0.996 36 V HN 0.147 nan 8.190 nan 0.000 0.425 37 H N 2.481 121.561 119.070 0.017 0.000 2.529 37 H HA 0.548 5.103 4.556 -0.001 0.000 0.348 37 H C -1.360 173.996 175.328 0.047 0.000 1.152 37 H CA -0.936 55.131 56.048 0.031 0.000 1.202 37 H CB 1.594 31.358 29.762 0.003 0.000 1.562 37 H HN 0.667 nan 8.280 nan 0.000 0.515 38 Y N 1.877 122.195 120.300 0.029 0.000 2.345 38 Y HA 0.171 4.720 4.550 -0.001 0.000 0.331 38 Y C 0.070 175.950 175.900 -0.033 0.000 0.959 38 Y CA -0.587 57.498 58.100 -0.024 0.000 1.204 38 Y CB 0.377 38.809 38.460 -0.046 0.000 1.135 38 Y HN 0.877 nan 8.280 nan 0.000 0.477 39 N N 4.251 122.858 118.700 -0.154 0.000 2.716 39 N HA -0.259 4.480 4.740 -0.001 0.000 0.250 39 N C 0.830 176.345 175.510 0.008 0.000 1.033 39 N CA 0.750 53.760 53.050 -0.067 0.000 0.727 39 N CB -0.917 37.566 38.487 -0.007 0.000 0.950 39 N HN 1.177 nan 8.380 nan 0.000 0.541 40 G N -1.776 107.046 108.800 0.037 0.000 2.179 40 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.260 40 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.260 40 G C -0.160 174.714 174.900 -0.044 0.000 0.977 40 G CA 0.534 45.673 45.100 0.065 0.000 0.641 40 G HN 0.415 nan 8.290 nan 0.000 0.533 41 Q N -0.363 119.365 119.800 -0.120 0.000 2.399 41 Q HA 0.514 4.853 4.340 -0.001 0.000 0.276 41 Q C 0.510 176.261 176.000 -0.416 0.000 1.098 41 Q CA -0.894 54.747 55.803 -0.270 0.000 0.827 41 Q CB 1.417 30.093 28.738 -0.103 0.000 1.386 41 Q HN 0.456 nan 8.270 nan 0.000 0.443 42 R N 0.254 120.485 120.500 -0.448 0.000 2.734 42 R HA 0.282 4.622 4.340 -0.001 0.000 0.266 42 R C 0.323 176.558 176.300 -0.107 0.000 1.044 42 R CA 0.282 56.225 56.100 -0.261 0.000 1.128 42 R CB 0.622 30.833 30.300 -0.149 0.000 1.010 42 R HN 0.531 nan 8.270 nan 0.000 0.461 43 S N -0.327 115.352 115.700 -0.036 0.000 2.971 43 S HA 0.556 5.025 4.470 -0.001 0.000 0.320 43 S C -1.606 172.971 174.600 -0.038 0.000 1.111 43 S CA -0.889 57.287 58.200 -0.041 0.000 0.870 43 S CB 1.129 64.332 63.200 0.005 0.000 1.331 43 S HN 0.588 nan 8.310 nan 0.000 0.635 44 K N -0.113 120.253 120.400 -0.056 0.000 2.477 44 K HA 0.520 4.839 4.320 -0.001 0.000 0.255 44 K C -2.800 173.781 176.600 -0.031 0.000 0.952 44 K CA -1.930 54.332 56.287 -0.042 0.000 0.826 44 K CB 1.395 33.862 32.500 -0.054 0.000 1.331 44 K HN 0.138 nan 8.250 nan 0.000 0.437 45 P HA -0.236 nan 4.420 nan 0.000 0.216 45 P C 1.089 178.390 177.300 0.002 0.000 1.150 45 P CA 1.680 64.782 63.100 0.004 0.000 0.843 45 P CB 0.103 31.800 31.700 -0.005 0.000 0.787 46 S N -2.213 113.475 115.700 -0.020 0.000 2.562 46 S HA 0.031 4.501 4.470 -0.001 0.000 0.221 46 S C 0.938 175.509 174.600 -0.048 0.000 0.975 46 S CA -0.100 58.086 58.200 -0.023 0.000 0.918 46 S CB -0.747 62.436 63.200 -0.028 0.000 0.772 46 S HN -0.069 nan 8.310 nan 0.000 0.531 47 K N 2.551 122.898 120.400 -0.087 0.000 2.504 47 K HA 0.026 4.345 4.320 -0.001 0.000 0.278 47 K C -0.343 176.174 176.600 -0.138 0.000 1.025 47 K CA -0.138 56.043 56.287 -0.177 0.000 1.093 47 K CB -0.218 32.090 32.500 -0.320 0.000 0.873 47 K HN 0.153 nan 8.250 nan 0.000 0.483 48 I N 6.271 126.762 120.570 -0.132 0.000 2.452 48 I HA 0.033 4.203 4.170 -0.001 0.000 0.287 48 I C 0.063 176.140 176.117 -0.067 0.000 1.079 48 I CA -0.419 60.844 61.300 -0.061 0.000 1.387 48 I CB 0.456 38.434 38.000 -0.037 0.000 1.404 48 I HN 0.323 nan 8.210 nan 0.000 0.522 49 V N 7.790 127.703 119.914 -0.002 0.000 2.715 49 V HA 0.102 4.221 4.120 -0.001 0.000 0.299 49 V C 0.512 176.618 176.094 0.021 0.000 1.054 49 V CA -0.385 61.926 62.300 0.019 0.000 1.077 49 V CB 0.631 32.357 31.823 -0.161 0.000 0.972 49 V HN 0.693 nan 8.190 nan 0.000 0.484 50 E N 3.258 123.495 120.200 0.061 0.000 2.238 50 E HA 0.529 4.878 4.350 -0.001 0.000 0.267 50 E C -0.997 175.580 176.600 -0.038 0.000 0.887 50 E CA -0.860 55.558 56.400 0.031 0.000 0.769 50 E CB 2.153 31.902 29.700 0.081 0.000 1.187 50 E HN 0.491 nan 8.360 nan 0.000 0.416 51 L N 2.993 124.209 121.223 -0.012 0.000 2.485 51 L HA 0.007 4.346 4.340 -0.001 0.000 0.275 51 L C 0.389 177.242 176.870 -0.028 0.000 1.207 51 L CA 0.117 54.952 54.840 -0.008 0.000 0.855 51 L CB -0.021 42.052 42.059 0.024 0.000 1.114 51 L HN 0.693 nan 8.230 nan 0.000 0.485 52 N N -0.488 118.191 118.700 -0.036 0.000 2.878 52 N HA -0.166 4.574 4.740 -0.001 0.000 0.247 52 N C -0.080 175.368 175.510 -0.103 0.000 1.021 52 N CA 1.141 54.163 53.050 -0.046 0.000 0.873 52 N CB -1.172 37.302 38.487 -0.021 0.000 1.128 52 N HN 0.745 nan 8.380 nan 0.000 0.571 53 A N -0.014 122.694 122.820 -0.186 0.000 2.332 53 A HA 0.568 4.888 4.320 -0.001 0.000 0.258 53 A C 0.563 177.940 177.584 -0.345 0.000 1.087 53 A CA 0.415 52.241 52.037 -0.351 0.000 0.802 53 A CB 0.496 19.081 19.000 -0.691 0.000 1.042 53 A HN 0.124 nan 8.150 nan 0.000 0.489 54 T N 2.186 116.523 114.554 -0.362 0.000 2.758 54 T HA 0.538 4.887 4.350 -0.001 0.000 0.285 54 T C -0.404 174.114 174.700 -0.303 0.000 0.981 54 T CA 0.020 61.975 62.100 -0.242 0.000 0.965 54 T CB 0.093 68.876 68.868 -0.141 0.000 0.927 54 T HN 0.417 nan 8.240 nan 0.000 0.448 55 L N 3.065 124.141 121.223 -0.244 0.000 2.329 55 L HA 0.589 4.929 4.340 -0.001 0.000 0.279 55 L C 0.179 176.958 176.870 -0.151 0.000 1.014 55 L CA -0.867 53.847 54.840 -0.210 0.000 0.814 55 L CB 1.901 43.824 42.059 -0.227 0.000 1.257 55 L HN 0.518 nan 8.230 nan 0.000 0.424 56 T N 3.966 118.461 114.554 -0.098 0.000 2.792 56 T HA 0.684 5.033 4.350 -0.001 0.000 0.280 56 T C -0.449 174.169 174.700 -0.137 0.000 0.990 56 T CA -0.419 61.611 62.100 -0.116 0.000 0.960 56 T CB 1.266 70.078 68.868 -0.093 0.000 0.939 56 T HN 0.212 nan 8.240 nan 0.000 0.439 57 L N 2.684 123.799 121.223 -0.179 0.000 2.362 57 L HA 0.903 5.242 4.340 -0.001 0.000 0.275 57 L C 0.378 177.185 176.870 -0.104 0.000 0.998 57 L CA -0.808 53.941 54.840 -0.152 0.000 0.820 57 L CB 1.362 43.233 42.059 -0.314 0.000 1.270 57 L HN 0.731 nan 8.230 nan 0.000 0.415 58 R N 1.811 122.281 120.500 -0.049 0.000 2.771 58 R HA 0.860 5.199 4.340 -0.001 0.000 0.274 58 R C -1.069 175.241 176.300 0.017 0.000 0.987 58 R CA -0.788 55.291 56.100 -0.036 0.000 0.908 58 R CB 1.890 32.146 30.300 -0.073 0.000 1.213 58 R HN 0.693 nan 8.270 nan 0.000 0.468 59 Q N 1.120 120.931 119.800 0.018 0.000 3.147 59 Q HA 0.437 4.776 4.340 -0.001 0.000 0.224 59 Q C 0.434 176.446 176.000 0.021 0.000 0.901 59 Q CA 0.483 56.310 55.803 0.040 0.000 0.729 59 Q CB 0.859 29.634 28.738 0.061 0.000 1.363 59 Q HN 1.758 nan 8.270 nan 0.000 0.467 60 G N 4.096 112.904 108.800 0.013 0.000 2.950 60 G HA2 -0.365 3.595 3.960 -0.001 0.000 0.299 60 G HA3 -0.365 3.595 3.960 -0.001 0.000 0.299 60 G C 0.488 175.388 174.900 -0.000 0.000 1.310 60 G CA 0.490 45.595 45.100 0.008 0.000 0.994 60 G HN 0.598 nan 8.290 nan 0.000 0.575 61 N N 2.299 121.000 118.700 0.002 0.000 2.220 61 N HA 0.152 4.891 4.740 -0.001 0.000 0.195 61 N C -0.474 175.034 175.510 -0.003 0.000 1.123 61 N CA 0.414 53.463 53.050 -0.002 0.000 0.874 61 N CB 0.489 38.976 38.487 0.001 0.000 0.995 61 N HN 0.587 nan 8.380 nan 0.000 0.498 62 D N 1.757 122.157 120.400 0.000 0.000 2.365 62 D HA 0.073 4.713 4.640 -0.001 0.000 0.237 62 D C -0.180 176.113 176.300 -0.011 0.000 1.190 62 D CA 0.353 54.353 54.000 0.000 0.000 0.867 62 D CB 1.348 42.154 40.800 0.010 0.000 1.050 62 D HN 0.201 nan 8.370 nan 0.000 0.491 63 E N 2.892 123.080 120.200 -0.020 0.000 2.248 63 E HA 0.428 4.777 4.350 -0.001 0.000 0.267 63 E C -0.987 175.590 176.600 -0.038 0.000 0.877 63 E CA -0.792 55.584 56.400 -0.040 0.000 0.759 63 E CB 1.781 31.453 29.700 -0.048 0.000 1.182 63 E HN 0.242 nan 8.360 nan 0.000 0.418 64 R N 1.938 122.399 120.500 -0.065 0.000 2.628 64 R HA 0.419 4.758 4.340 -0.001 0.000 0.288 64 R C -1.337 174.906 176.300 -0.095 0.000 0.980 64 R CA -0.722 55.343 56.100 -0.058 0.000 0.891 64 R CB 2.538 32.812 30.300 -0.044 0.000 1.188 64 R HN 0.428 nan 8.270 nan 0.000 0.450 65 T N 2.617 117.137 114.554 -0.057 0.000 2.791 65 T HA 0.413 4.762 4.350 -0.001 0.000 0.288 65 T C -0.450 174.235 174.700 -0.026 0.000 0.999 65 T CA -0.674 61.389 62.100 -0.062 0.000 0.952 65 T CB 1.232 70.076 68.868 -0.040 0.000 0.938 65 T HN 0.399 nan 8.240 nan 0.000 0.444 66 V N 1.275 121.162 119.914 -0.046 0.000 3.001 66 V HA 0.736 4.856 4.120 -0.001 0.000 0.314 66 V C -0.933 175.181 176.094 0.032 0.000 1.099 66 V CA -1.212 61.118 62.300 0.050 0.000 0.989 66 V CB 1.819 33.697 31.823 0.091 0.000 1.040 66 V HN 0.609 nan 8.190 nan 0.000 0.434 67 I N 2.848 123.480 120.570 0.102 0.000 2.336 67 I HA 0.376 4.545 4.170 -0.001 0.000 0.292 67 I C 0.225 176.417 176.117 0.125 0.000 0.991 67 I CA -0.678 60.652 61.300 0.050 0.000 1.227 67 I CB 1.538 39.568 38.000 0.051 0.000 1.366 67 I HN 0.497 nan 8.210 nan 0.000 0.466 68 V N 8.280 128.199 119.914 0.009 0.000 2.479 68 V HA 0.096 4.215 4.120 -0.001 0.000 0.281 68 V C 1.273 177.437 176.094 0.118 0.000 1.031 68 V CA 0.074 62.404 62.300 0.051 0.000 1.038 68 V CB 0.389 32.047 31.823 -0.275 0.000 0.981 68 V HN 0.655 nan 8.190 nan 0.000 0.478 69 K N 3.177 123.715 120.400 0.230 0.000 2.402 69 K HA 0.529 4.848 4.320 -0.001 0.000 0.203 69 K C 0.168 176.862 176.600 0.156 0.000 1.077 69 K CA 0.394 56.771 56.287 0.150 0.000 1.051 69 K CB 1.506 34.077 32.500 0.118 0.000 0.907 69 K HN 0.717 nan 8.250 nan 0.000 0.554 70 A N 0.733 123.704 122.820 0.253 0.000 2.604 70 A HA 0.725 5.045 4.320 -0.001 0.000 0.295 70 A C -1.414 176.410 177.584 0.399 0.000 1.067 70 A CA -0.656 51.522 52.037 0.235 0.000 0.683 70 A CB 1.204 20.299 19.000 0.158 0.000 1.281 70 A HN 0.060 nan 8.150 nan 0.000 0.407 71 I N 0.906 121.658 120.570 0.303 0.000 2.465 71 I HA 0.699 4.869 4.170 -0.001 0.000 0.291 71 I C 0.049 176.323 176.117 0.261 0.000 1.014 71 I CA -0.321 61.208 61.300 0.382 0.000 1.093 71 I CB 2.417 40.565 38.000 0.246 0.000 1.267 71 I HN 0.725 nan 8.210 nan 0.000 0.431 72 T N 2.707 117.423 114.554 0.270 0.000 2.792 72 T HA 0.296 4.646 4.350 -0.001 0.000 0.303 72 T C -0.239 174.562 174.700 0.168 0.000 1.310 72 T CA -0.254 61.937 62.100 0.152 0.000 1.007 72 T CB 1.960 70.866 68.868 0.064 0.000 1.335 72 T HN 0.728 nan 8.240 nan 0.000 0.504 73 E N -0.006 120.278 120.200 0.140 0.000 2.526 73 E HA 0.238 4.588 4.350 -0.001 0.000 0.208 73 E C 0.104 176.829 176.600 0.208 0.000 0.997 73 E CA -0.120 56.391 56.400 0.185 0.000 0.961 73 E CB 0.453 30.245 29.700 0.153 0.000 1.030 73 E HN 0.593 nan 8.360 nan 0.000 0.483 74 Q N 0.342 120.200 119.800 0.098 0.000 2.309 74 Q HA 0.363 4.702 4.340 -0.001 0.000 0.264 74 Q C -0.509 175.391 176.000 -0.167 0.000 1.008 74 Q CA -1.003 54.822 55.803 0.036 0.000 0.853 74 Q CB 1.924 30.673 28.738 0.018 0.000 1.314 74 Q HN -0.098 nan 8.270 nan 0.000 0.448 75 R N 1.220 121.480 120.500 -0.401 0.000 2.210 75 R HA 0.458 4.797 4.340 -0.001 0.000 0.338 75 R C -0.417 175.659 176.300 -0.373 0.000 1.062 75 R CA 0.192 55.907 56.100 -0.642 0.000 0.902 75 R CB 0.367 29.874 30.300 -1.321 0.000 1.050 75 R HN 0.797 nan 8.270 nan 0.000 0.461 76 R N 4.400 124.722 120.500 -0.295 0.000 2.602 76 R HA 0.473 4.813 4.340 -0.001 0.000 0.237 76 R C -2.470 173.704 176.300 -0.209 0.000 1.219 76 R CA -1.585 54.393 56.100 -0.205 0.000 1.121 76 R CB -0.816 29.387 30.300 -0.161 0.000 1.408 76 R HN 0.560 nan 8.270 nan 0.000 0.559 77 P HA 0.188 nan 4.420 nan 0.000 0.268 77 P C 0.520 177.726 177.300 -0.156 0.000 1.204 77 P CA 0.802 63.818 63.100 -0.141 0.000 0.768 77 P CB 1.141 32.778 31.700 -0.105 0.000 0.842 78 A N 3.276 126.007 122.820 -0.149 0.000 1.900 78 A HA -0.343 3.976 4.320 -0.001 0.000 0.225 78 A C 2.433 179.927 177.584 -0.150 0.000 1.414 78 A CA 2.955 54.901 52.037 -0.151 0.000 0.702 78 A CB -1.852 17.078 19.000 -0.116 0.000 0.845 78 A HN 0.536 nan 8.150 nan 0.000 0.478 79 S N -1.447 114.180 115.700 -0.122 0.000 2.423 79 S HA -0.142 4.328 4.470 -0.001 0.000 0.231 79 S C 1.904 176.420 174.600 -0.141 0.000 1.014 79 S CA 1.695 59.824 58.200 -0.119 0.000 0.965 79 S CB -0.320 62.826 63.200 -0.090 0.000 0.785 79 S HN 0.581 nan 8.310 nan 0.000 0.495 80 E N 0.989 121.105 120.200 -0.140 0.000 2.152 80 E HA 0.180 4.529 4.350 -0.001 0.000 0.192 80 E C 2.107 178.598 176.600 -0.183 0.000 0.983 80 E CA 0.790 57.105 56.400 -0.143 0.000 0.818 80 E CB -0.435 29.192 29.700 -0.123 0.000 0.758 80 E HN 0.529 nan 8.360 nan 0.000 0.467 81 A N 1.118 123.806 122.820 -0.219 0.000 2.054 81 A HA -0.313 4.006 4.320 -0.001 0.000 0.223 81 A C 2.336 179.740 177.584 -0.301 0.000 1.169 81 A CA 1.991 53.868 52.037 -0.265 0.000 0.655 81 A CB -1.075 17.746 19.000 -0.298 0.000 0.812 81 A HN 0.359 nan 8.150 nan 0.000 0.462 82 A N -0.231 122.388 122.820 -0.336 0.000 1.906 82 A HA -0.295 4.024 4.320 -0.001 0.000 0.222 82 A C 2.087 179.488 177.584 -0.306 0.000 1.282 82 A CA 2.300 54.094 52.037 -0.404 0.000 0.675 82 A CB -0.974 17.868 19.000 -0.263 0.000 0.838 82 A HN 1.189 nan 8.150 nan 0.000 0.469 83 L N -0.298 120.823 121.223 -0.171 0.000 2.211 83 L HA -0.204 4.136 4.340 -0.001 0.000 0.216 83 L C 2.218 179.075 176.870 -0.022 0.000 1.092 83 L CA 1.931 56.721 54.840 -0.083 0.000 0.767 83 L CB -0.453 41.579 42.059 -0.045 0.000 0.894 83 L HN 0.488 nan 8.230 nan 0.000 0.437 84 L N -1.857 119.347 121.223 -0.030 0.000 2.083 84 L HA -0.098 4.241 4.340 -0.001 0.000 0.209 84 L C 0.509 177.650 176.870 0.451 0.000 1.083 84 L CA 1.044 56.005 54.840 0.203 0.000 0.752 84 L CB -0.548 41.546 42.059 0.058 0.000 0.899 84 L HN 0.495 nan 8.230 nan 0.000 0.433 85 Y N -2.949 117.488 120.300 0.227 0.000 2.670 85 Y HA 0.648 5.197 4.550 -0.001 0.000 0.334 85 Y C -0.909 175.082 175.900 0.152 0.000 1.185 85 Y CA -1.749 56.512 58.100 0.268 0.000 1.053 85 Y CB 1.157 39.887 38.460 0.450 0.000 1.298 85 Y HN -0.169 nan 8.280 nan 0.000 0.459 86 E N 1.618 122.026 120.200 0.346 0.000 2.244 86 E HA 0.212 4.562 4.350 -0.001 0.000 0.260 86 E C -1.371 175.389 176.600 0.268 0.000 0.884 86 E CA -0.675 55.848 56.400 0.205 0.000 0.777 86 E CB 1.572 31.335 29.700 0.105 0.000 1.197 86 E HN 0.773 nan 8.360 nan 0.000 0.416 87 E N 2.509 122.875 120.200 0.277 0.000 2.398 87 E HA 0.041 4.390 4.350 -0.001 0.000 0.263 87 E C -0.297 176.368 176.600 0.108 0.000 1.046 87 E CA -0.080 56.438 56.400 0.197 0.000 0.908 87 E CB 0.735 30.542 29.700 0.178 0.000 0.963 87 E HN 0.563 nan 8.360 nan 0.000 0.431 88 T N 0.874 115.470 114.554 0.070 0.000 2.904 88 T HA 0.374 4.724 4.350 -0.001 0.000 0.290 88 T C 1.098 175.819 174.700 0.035 0.000 1.018 88 T CA -0.217 61.908 62.100 0.043 0.000 1.075 88 T CB 1.621 70.502 68.868 0.022 0.000 0.986 88 T HN 0.517 nan 8.240 nan 0.000 0.523 89 A N 1.076 123.911 122.820 0.026 0.000 1.908 89 A HA -0.094 4.225 4.320 -0.001 0.000 0.218 89 A C 2.270 179.863 177.584 0.016 0.000 1.181 89 A CA 1.974 54.023 52.037 0.021 0.000 0.627 89 A CB -1.197 17.812 19.000 0.015 0.000 0.818 89 A HN 1.076 nan 8.150 nan 0.000 0.445 90 E N -0.249 119.958 120.200 0.012 0.000 2.118 90 E HA -0.193 4.157 4.350 -0.001 0.000 0.195 90 E C 2.090 178.694 176.600 0.007 0.000 0.992 90 E CA 1.629 58.034 56.400 0.008 0.000 0.804 90 E CB -0.272 29.430 29.700 0.004 0.000 0.741 90 E HN 0.526 nan 8.360 nan 0.000 0.458 91 S N -0.857 114.848 115.700 0.010 0.000 2.368 91 S HA -0.108 4.362 4.470 -0.001 0.000 0.224 91 S C 1.979 176.588 174.600 0.015 0.000 1.029 91 S CA 1.173 59.378 58.200 0.008 0.000 0.988 91 S CB -0.286 62.921 63.200 0.011 0.000 0.838 91 S HN 0.257 nan 8.310 nan 0.000 0.462 92 V N 3.272 123.200 119.914 0.023 0.000 2.287 92 V HA -0.207 3.913 4.120 -0.001 0.000 0.248 92 V C 2.620 178.724 176.094 0.015 0.000 1.053 92 V CA 2.305 64.619 62.300 0.024 0.000 1.027 92 V CB -0.970 30.869 31.823 0.027 0.000 0.646 92 V HN 0.763 nan 8.190 nan 0.000 0.447 93 E N 0.802 121.010 120.200 0.012 0.000 2.110 93 E HA -0.313 4.037 4.350 -0.001 0.000 0.193 93 E C 2.221 178.825 176.600 0.006 0.000 0.988 93 E CA 1.648 58.053 56.400 0.008 0.000 0.804 93 E CB -0.398 29.307 29.700 0.007 0.000 0.745 93 E HN 0.589 nan 8.360 nan 0.000 0.458 94 K N 1.194 121.597 120.400 0.005 0.000 2.032 94 K HA -0.150 4.170 4.320 -0.001 0.000 0.209 94 K C 2.411 179.013 176.600 0.002 0.000 1.048 94 K CA 1.386 57.674 56.287 0.001 0.000 0.927 94 K CB 0.011 32.510 32.500 -0.002 0.000 0.712 94 K HN 0.030 nan 8.250 nan 0.000 0.441 95 R N 0.469 120.972 120.500 0.005 0.000 2.081 95 R HA -0.131 4.209 4.340 -0.001 0.000 0.235 95 R C 2.273 178.577 176.300 0.007 0.000 1.131 95 R CA 1.827 57.931 56.100 0.007 0.000 0.960 95 R CB -0.178 30.129 30.300 0.012 0.000 0.856 95 R HN 0.373 nan 8.270 nan 0.000 0.436 96 E N 0.627 120.831 120.200 0.008 0.000 2.077 96 E HA -0.187 4.163 4.350 -0.001 0.000 0.193 96 E C 1.894 178.497 176.600 0.005 0.000 0.989 96 E CA 1.271 57.675 56.400 0.007 0.000 0.800 96 E CB 0.075 29.779 29.700 0.007 0.000 0.746 96 E HN 0.266 nan 8.360 nan 0.000 0.452 97 K N 0.258 120.660 120.400 0.004 0.000 2.147 97 K HA -0.106 4.214 4.320 -0.001 0.000 0.205 97 K C 2.128 178.730 176.600 0.002 0.000 1.049 97 K CA 1.019 57.308 56.287 0.003 0.000 0.936 97 K CB -0.090 32.412 32.500 0.002 0.000 0.722 97 K HN 0.169 nan 8.250 nan 0.000 0.446 98 M N 0.324 119.926 119.600 0.002 0.000 2.200 98 M HA -0.088 4.392 4.480 -0.001 0.000 0.265 98 M C 2.110 178.412 176.300 0.003 0.000 1.066 98 M CA 1.295 56.596 55.300 0.002 0.000 1.127 98 M CB -0.010 32.591 32.600 0.001 0.000 1.379 98 M HN 0.176 nan 8.290 nan 0.000 0.420 99 A N 0.592 123.414 122.820 0.004 0.000 1.898 99 A HA -0.157 4.162 4.320 -0.001 0.000 0.216 99 A C 1.947 179.533 177.584 0.003 0.000 1.181 99 A CA 1.398 53.437 52.037 0.004 0.000 0.620 99 A CB -0.984 18.019 19.000 0.005 0.000 0.819 99 A HN 0.565 nan 8.150 nan 0.000 0.442 100 L N 0.130 121.355 121.223 0.003 0.000 2.012 100 L HA -0.113 4.227 4.340 -0.001 0.000 0.210 100 L C 2.585 179.457 176.870 0.002 0.000 1.073 100 L CA 2.471 57.312 54.840 0.003 0.000 0.748 100 L CB -1.153 40.908 42.059 0.003 0.000 0.891 100 L HN 0.341 nan 8.230 nan 0.000 0.431 101 A N 0.339 123.160 122.820 0.002 0.000 1.908 101 A HA -0.254 4.065 4.320 -0.001 0.000 0.218 101 A C 2.315 179.900 177.584 0.002 0.000 1.181 101 A CA 2.040 54.078 52.037 0.002 0.000 0.627 101 A CB -0.630 18.371 19.000 0.002 0.000 0.818 101 A HN 0.694 nan 8.150 nan 0.000 0.445 102 R N -0.401 120.101 120.500 0.002 0.000 2.090 102 R HA 0.050 4.390 4.340 -0.001 0.000 0.228 102 R C 2.043 178.344 176.300 0.003 0.000 1.110 102 R CA 2.049 58.151 56.100 0.003 0.000 0.973 102 R CB -0.882 29.420 30.300 0.003 0.000 0.869 102 R HN 0.315 nan 8.270 nan 0.000 0.440 103 K N 1.058 121.460 120.400 0.003 0.000 2.057 103 K HA 0.040 4.360 4.320 -0.001 0.000 0.206 103 K C 2.075 178.676 176.600 0.002 0.000 1.050 103 K CA 1.531 57.819 56.287 0.002 0.000 0.935 103 K CB -0.888 31.613 32.500 0.002 0.000 0.715 103 K HN 0.138 nan 8.250 nan 0.000 0.439 104 L N 1.757 122.982 121.223 0.002 0.000 2.131 104 L HA -0.088 4.251 4.340 -0.001 0.000 0.210 104 L C 2.201 179.072 176.870 0.002 0.000 1.092 104 L CA 1.878 56.719 54.840 0.002 0.000 0.759 104 L CB -0.883 41.176 42.059 0.002 0.000 0.903 104 L HN 0.591 nan 8.230 nan 0.000 0.435 105 N N -0.585 118.116 118.700 0.002 0.000 2.142 105 N HA -0.129 4.611 4.740 -0.001 0.000 0.186 105 N C 1.758 177.270 175.510 0.002 0.000 1.023 105 N CA 1.362 54.413 53.050 0.002 0.000 0.852 105 N CB -0.015 38.474 38.487 0.002 0.000 0.998 105 N HN 0.330 nan 8.380 nan 0.000 0.424 106 A N -0.320 122.501 122.820 0.002 0.000 2.016 106 A HA 0.038 4.358 4.320 -0.001 0.000 0.217 106 A C 2.054 179.639 177.584 0.002 0.000 1.162 106 A CA 0.679 52.717 52.037 0.002 0.000 0.662 106 A CB -0.534 18.468 19.000 0.002 0.000 0.812 106 A HN 0.356 nan 8.150 nan 0.000 0.450 107 L N 0.297 121.521 121.223 0.002 0.000 2.007 107 L HA -0.083 4.256 4.340 -0.001 0.000 0.205 107 L C 2.762 179.633 176.870 0.001 0.000 1.073 107 L CA 2.839 57.680 54.840 0.001 0.000 0.744 107 L CB -0.942 41.118 42.059 0.001 0.000 0.898 107 L HN 0.499 nan 8.230 nan 0.000 0.435 108 T N -3.835 110.720 114.554 0.001 0.000 2.977 108 T HA -0.151 4.198 4.350 -0.001 0.000 0.271 108 T C 1.773 176.474 174.700 0.001 0.000 1.105 108 T CA 2.157 64.258 62.100 0.001 0.000 1.116 108 T CB -0.667 68.201 68.868 0.001 0.000 0.878 108 T HN 0.331 nan 8.240 nan 0.000 0.509 109 M N 1.410 121.011 119.600 0.001 0.000 2.398 109 M HA 0.617 5.097 4.480 -0.001 0.000 0.261 109 M C 0.092 176.392 176.300 0.001 0.000 1.125 109 M CA 0.988 56.289 55.300 0.001 0.000 1.183 109 M CB -1.541 31.060 32.600 0.002 0.000 1.322 109 M HN 0.608 nan 8.290 nan 0.000 0.467 110 P HA 0.000 nan 4.420 nan 0.000 0.216 110 P CA 0.000 63.101 63.100 0.001 0.000 0.800 110 P CB 0.000 31.701 31.700 0.001 0.000 0.726