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 3ag2_1_R DATA FIRST_RESID 5 DATA SEQUENCE HETDEEFDAR WVTYFNKPDI DAWELRKGMN TLVGYDLVPE PKIIDAALRA DATA SEQUENCE CRRLNDFASA VRILEVVKDK AGPHKEIYPY VIQELRPTLN ELGISTPEEL DATA SEQUENCE GLDKV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 H HA 0.000 nan 4.556 nan 0.000 0.296 5 H C 0.000 175.340 175.328 0.020 0.000 0.993 5 H CA 0.000 56.057 56.048 0.015 0.000 1.023 5 H CB 0.000 29.764 29.762 0.004 0.000 1.292 6 E N 0.352 120.660 120.200 0.181 0.000 2.374 6 E HA 0.223 4.573 4.350 0.000 0.000 0.281 6 E C -1.235 175.369 176.600 0.007 0.000 1.170 6 E CA -0.251 56.201 56.400 0.087 0.000 0.919 6 E CB 1.280 31.059 29.700 0.131 0.000 1.218 6 E HN 0.389 nan 8.360 nan 0.000 0.425 7 T N -0.237 114.329 114.554 0.020 0.000 2.856 7 T HA 0.078 4.428 4.350 0.000 0.000 0.306 7 T C 0.604 175.308 174.700 0.006 0.000 1.062 7 T CA 0.143 62.243 62.100 0.000 0.000 1.083 7 T CB 0.465 69.343 68.868 0.017 0.000 0.984 7 T HN 0.442 nan 8.240 nan 0.000 0.542 8 D N 1.359 121.742 120.400 -0.028 0.000 2.157 8 D HA -0.155 4.485 4.640 0.000 0.000 0.191 8 D C 1.897 178.259 176.300 0.105 0.000 1.004 8 D CA 1.744 55.740 54.000 -0.005 0.000 0.854 8 D CB -0.244 40.538 40.800 -0.030 0.000 0.936 8 D HN 0.754 nan 8.370 nan 0.000 0.446 9 E N 0.574 120.821 120.200 0.078 0.000 2.072 9 E HA -0.113 4.237 4.350 0.000 0.000 0.191 9 E C 2.068 178.732 176.600 0.107 0.000 0.985 9 E CA 0.798 57.252 56.400 0.090 0.000 0.801 9 E CB -0.185 29.549 29.700 0.057 0.000 0.750 9 E HN 0.408 nan 8.360 nan 0.000 0.452 10 E N -0.318 119.941 120.200 0.099 0.000 2.077 10 E HA -0.166 4.184 4.350 0.000 0.000 0.193 10 E C 1.715 178.388 176.600 0.121 0.000 0.989 10 E CA 0.954 57.407 56.400 0.089 0.000 0.800 10 E CB -0.209 29.537 29.700 0.076 0.000 0.746 10 E HN 0.243 nan 8.360 nan 0.000 0.452 11 F N 2.208 122.167 119.950 0.014 0.000 2.046 11 F HA -0.252 4.275 4.527 0.000 0.000 0.297 11 F C 1.701 177.591 175.800 0.151 0.000 1.123 11 F CA 1.801 59.832 58.000 0.051 0.000 1.199 11 F CB -0.177 38.816 39.000 -0.012 0.000 0.972 11 F HN -0.075 nan 8.300 nan 0.000 0.474 12 D N 0.772 121.378 120.400 0.344 0.000 2.158 12 D HA -0.220 4.420 4.640 0.000 0.000 0.197 12 D C 2.354 178.725 176.300 0.118 0.000 0.995 12 D CA 1.593 55.727 54.000 0.223 0.000 0.846 12 D CB -0.808 40.126 40.800 0.223 0.000 0.941 12 D HN 0.441 nan 8.370 nan 0.000 0.456 13 A N 0.870 123.738 122.820 0.079 0.000 1.873 13 A HA -0.166 4.154 4.320 0.000 0.000 0.215 13 A C 2.203 179.784 177.584 -0.004 0.000 1.186 13 A CA 1.110 53.173 52.037 0.045 0.000 0.616 13 A CB -0.389 18.631 19.000 0.033 0.000 0.823 13 A HN 0.054 nan 8.150 nan 0.000 0.442 14 R N -1.623 118.824 120.500 -0.088 0.000 2.096 14 R HA -0.230 4.110 4.340 0.000 0.000 0.240 14 R C 2.046 178.155 176.300 -0.320 0.000 1.139 14 R CA 2.083 58.040 56.100 -0.239 0.000 0.952 14 R CB -0.363 29.706 30.300 -0.385 0.000 0.854 14 R HN 0.785 nan 8.270 nan 0.000 0.436 15 W N -0.480 120.684 121.300 -0.226 0.000 2.443 15 W HA -0.102 4.558 4.660 0.000 0.000 0.296 15 W C 2.217 178.755 176.519 0.033 0.000 1.202 15 W CA 0.264 57.489 57.345 -0.201 0.000 1.312 15 W CB -0.405 28.878 29.460 -0.295 0.000 1.120 15 W HN -0.152 nan 8.180 nan 0.000 0.536 16 V N 0.355 120.433 119.914 0.274 0.000 2.255 16 V HA -0.372 3.748 4.120 0.000 0.000 0.247 16 V C 2.142 178.345 176.094 0.182 0.000 1.051 16 V CA 2.541 64.989 62.300 0.247 0.000 1.018 16 V CB -1.411 30.510 31.823 0.163 0.000 0.641 16 V HN 0.187 nan 8.190 nan 0.000 0.445 17 T N -1.000 113.606 114.554 0.087 0.000 2.665 17 T HA -0.315 4.035 4.350 0.000 0.000 0.268 17 T C 1.671 176.390 174.700 0.031 0.000 1.035 17 T CA 2.438 64.561 62.100 0.038 0.000 1.151 17 T CB -0.492 68.367 68.868 -0.014 0.000 0.862 17 T HN 0.615 nan 8.240 nan 0.000 0.438 18 Y N 0.757 120.961 120.300 -0.160 0.000 2.081 18 Y HA -0.196 4.354 4.550 0.000 0.000 0.280 18 Y C 1.852 177.659 175.900 -0.155 0.000 1.163 18 Y CA 1.496 59.429 58.100 -0.277 0.000 1.135 18 Y CB -0.543 37.574 38.460 -0.571 0.000 0.970 18 Y HN 0.257 nan 8.280 nan 0.000 0.498 19 F N -0.246 119.857 119.950 0.255 0.000 2.661 19 F HA -0.088 4.439 4.527 0.000 0.000 0.298 19 F C 1.710 177.536 175.800 0.043 0.000 1.137 19 F CA 0.338 58.436 58.000 0.162 0.000 1.454 19 F CB -0.109 39.038 39.000 0.244 0.000 1.103 19 F HN 0.110 nan 8.300 nan 0.000 0.577 20 N N 0.562 119.370 118.700 0.179 0.000 2.422 20 N HA -0.055 4.685 4.740 0.000 0.000 0.181 20 N C 0.412 175.942 175.510 0.033 0.000 1.080 20 N CA 0.227 53.339 53.050 0.103 0.000 0.893 20 N CB -0.065 38.474 38.487 0.087 0.000 0.973 20 N HN 0.091 nan 8.380 nan 0.000 0.456 21 K N 2.000 122.385 120.400 -0.026 0.000 2.477 21 K HA -0.072 4.248 4.320 0.000 0.000 0.275 21 K C -1.628 174.959 176.600 -0.022 0.000 1.054 21 K CA -0.766 55.488 56.287 -0.055 0.000 1.135 21 K CB 0.959 33.381 32.500 -0.130 0.000 0.854 21 K HN -0.055 nan 8.250 nan 0.000 0.484 22 P HA -0.190 nan 4.420 nan 0.000 0.215 22 P C -0.091 177.211 177.300 0.004 0.000 1.157 22 P CA 1.434 64.536 63.100 0.003 0.000 0.874 22 P CB 0.111 31.812 31.700 0.001 0.000 0.790 23 D N -1.099 119.297 120.400 -0.007 0.000 2.587 23 D HA 0.041 4.681 4.640 0.000 0.000 0.233 23 D C 0.462 176.758 176.300 -0.007 0.000 1.213 23 D CA -0.581 53.417 54.000 -0.002 0.000 0.827 23 D CB -1.041 39.756 40.800 -0.005 0.000 1.006 23 D HN 0.181 nan 8.370 nan 0.000 0.490 24 I N 2.044 122.604 120.570 -0.017 0.000 2.752 24 I HA -0.101 4.069 4.170 0.000 0.000 0.289 24 I C 0.076 176.214 176.117 0.035 0.000 1.197 24 I CA 0.056 61.342 61.300 -0.023 0.000 1.432 24 I CB 0.395 38.373 38.000 -0.037 0.000 1.359 24 I HN 0.062 nan 8.210 nan 0.000 0.571 25 D N 5.896 126.336 120.400 0.067 0.000 2.437 25 D HA 0.373 5.013 4.640 0.000 0.000 0.259 25 D C 0.716 177.106 176.300 0.149 0.000 1.118 25 D CA -0.125 53.938 54.000 0.105 0.000 1.017 25 D CB 1.184 42.050 40.800 0.110 0.000 1.120 25 D HN 0.504 nan 8.370 nan 0.000 0.541 26 A N -0.219 122.689 122.820 0.148 0.000 1.877 26 A HA -0.117 4.203 4.320 0.000 0.000 0.216 26 A C 1.946 179.640 177.584 0.183 0.000 1.186 26 A CA 1.501 53.624 52.037 0.143 0.000 0.620 26 A CB -1.601 17.468 19.000 0.116 0.000 0.822 26 A HN 0.771 nan 8.150 nan 0.000 0.443 27 W N 1.025 122.363 121.300 0.062 0.000 2.301 27 W HA -0.288 4.372 4.660 0.000 0.000 0.325 27 W C 2.162 178.749 176.519 0.114 0.000 1.250 27 W CA 2.502 59.891 57.345 0.074 0.000 1.261 27 W CB -0.304 29.189 29.460 0.055 0.000 1.157 27 W HN 0.520 nan 8.180 nan 0.000 0.473 28 E N -0.217 120.281 120.200 0.496 0.000 2.130 28 E HA -0.310 4.040 4.350 0.000 0.000 0.196 28 E C 1.984 178.757 176.600 0.288 0.000 0.998 28 E CA 1.622 58.237 56.400 0.358 0.000 0.806 28 E CB -0.756 29.088 29.700 0.239 0.000 0.738 28 E HN 0.354 nan 8.360 nan 0.000 0.459 29 L N 1.298 122.667 121.223 0.244 0.000 1.994 29 L HA -0.183 4.157 4.340 0.000 0.000 0.208 29 L C 2.278 179.294 176.870 0.244 0.000 1.071 29 L CA 1.739 56.779 54.840 0.332 0.000 0.745 29 L CB -0.128 42.053 42.059 0.204 0.000 0.892 29 L HN -0.068 nan 8.230 nan 0.000 0.431 30 R N -0.476 120.051 120.500 0.045 0.000 2.070 30 R HA -0.199 4.141 4.340 0.000 0.000 0.233 30 R C 2.347 178.563 176.300 -0.140 0.000 1.137 30 R CA 1.489 57.548 56.100 -0.069 0.000 0.945 30 R CB -0.505 29.703 30.300 -0.153 0.000 0.845 30 R HN 0.177 nan 8.270 nan 0.000 0.430 31 K N 0.535 120.727 120.400 -0.346 0.000 2.059 31 K HA -0.154 4.166 4.320 0.000 0.000 0.212 31 K C 1.952 178.531 176.600 -0.035 0.000 1.050 31 K CA 2.009 58.081 56.287 -0.359 0.000 0.927 31 K CB -0.889 31.173 32.500 -0.729 0.000 0.714 31 K HN 0.278 nan 8.250 nan 0.000 0.447 32 G N -0.190 108.718 108.800 0.181 0.000 2.404 32 G HA2 -0.204 3.756 3.960 0.000 0.000 0.215 32 G HA3 -0.204 3.756 3.960 0.000 0.000 0.215 32 G C 1.398 176.434 174.900 0.227 0.000 1.174 32 G CA 0.952 46.206 45.100 0.258 0.000 0.780 32 G HN 0.188 nan 8.290 nan 0.000 0.537 33 M N 0.960 120.716 119.600 0.261 0.000 2.200 33 M HA 0.055 4.535 4.480 0.000 0.000 0.265 33 M C 2.171 178.440 176.300 -0.052 0.000 1.066 33 M CA 0.692 56.042 55.300 0.085 0.000 1.127 33 M CB -1.090 31.528 32.600 0.029 0.000 1.379 33 M HN 0.124 nan 8.290 nan 0.000 0.420 34 N N -0.032 118.634 118.700 -0.056 0.000 2.188 34 N HA -0.077 4.663 4.740 0.000 0.000 0.184 34 N C 1.656 177.091 175.510 -0.125 0.000 1.018 34 N CA 1.543 54.537 53.050 -0.094 0.000 0.858 34 N CB -0.486 37.938 38.487 -0.103 0.000 0.989 34 N HN 0.334 nan 8.380 nan 0.000 0.426 35 T N 1.630 116.117 114.554 -0.111 0.000 2.737 35 T HA -0.071 4.279 4.350 0.000 0.000 0.265 35 T C 1.964 176.462 174.700 -0.338 0.000 1.038 35 T CA 0.497 62.511 62.100 -0.143 0.000 1.144 35 T CB -0.361 68.536 68.868 0.048 0.000 0.866 35 T HN 0.073 nan 8.240 nan 0.000 0.434 36 L N 2.461 123.459 121.223 -0.376 0.000 2.079 36 L HA -0.051 4.289 4.340 0.000 0.000 0.210 36 L C 2.411 179.138 176.870 -0.238 0.000 1.081 36 L CA 1.459 56.031 54.840 -0.446 0.000 0.752 36 L CB -0.671 40.963 42.059 -0.707 0.000 0.896 36 L HN 0.288 nan 8.230 nan 0.000 0.433 37 V N -3.239 116.550 119.914 -0.208 0.000 3.380 37 V HA 0.146 4.266 4.120 0.000 0.000 0.268 37 V C 2.265 178.269 176.094 -0.151 0.000 1.168 37 V CA 1.009 63.231 62.300 -0.130 0.000 1.156 37 V CB -1.697 30.067 31.823 -0.099 0.000 0.785 37 V HN 0.395 nan 8.190 nan 0.000 0.487 38 G N -0.945 107.688 108.800 -0.279 0.000 2.471 38 G HA2 -0.093 3.867 3.960 0.000 0.000 0.219 38 G HA3 -0.093 3.867 3.960 0.000 0.000 0.219 38 G C 0.441 175.189 174.900 -0.253 0.000 1.125 38 G CA 0.305 45.231 45.100 -0.290 0.000 0.775 38 G HN 0.583 nan 8.290 nan 0.000 0.548 39 Y N -0.017 120.285 120.300 0.003 0.000 2.326 39 Y HA 0.292 4.842 4.550 0.000 0.000 0.333 39 Y C 0.385 176.267 175.900 -0.030 0.000 1.240 39 Y CA -1.833 56.269 58.100 0.002 0.000 1.365 39 Y CB 0.655 39.125 38.460 0.015 0.000 1.289 39 Y HN -0.094 nan 8.280 nan 0.000 0.548 40 D N 3.045 123.530 120.400 0.142 0.000 2.608 40 D HA 0.327 4.967 4.640 0.000 0.000 0.224 40 D C -1.482 174.820 176.300 0.002 0.000 1.123 40 D CA 0.084 54.111 54.000 0.046 0.000 1.030 40 D CB -1.112 39.699 40.800 0.020 0.000 1.093 40 D HN 0.459 nan 8.370 nan 0.000 0.497 41 L N -0.859 120.378 121.223 0.023 0.000 2.794 41 L HA 0.506 4.846 4.340 0.000 0.000 0.261 41 L C -1.396 175.487 176.870 0.020 0.000 0.989 41 L CA -1.204 53.627 54.840 -0.016 0.000 0.900 41 L CB 1.193 43.199 42.059 -0.089 0.000 1.473 41 L HN -0.260 nan 8.230 nan 0.000 0.414 42 V N 1.192 121.117 119.914 0.017 0.000 2.407 42 V HA 0.573 4.693 4.120 0.000 0.000 0.278 42 V C -1.957 174.169 176.094 0.053 0.000 1.037 42 V CA -1.252 61.072 62.300 0.040 0.000 0.900 42 V CB 0.986 32.842 31.823 0.056 0.000 0.983 42 V HN 0.772 nan 8.190 nan 0.000 0.459 43 P HA 0.100 nan 4.420 nan 0.000 0.266 43 P C 0.024 177.379 177.300 0.091 0.000 1.195 43 P CA -0.179 62.968 63.100 0.078 0.000 0.768 43 P CB 0.428 32.144 31.700 0.027 0.000 0.838 44 E N 3.897 124.169 120.200 0.119 0.000 2.442 44 E HA -0.052 4.298 4.350 0.000 0.000 0.262 44 E C -1.459 175.196 176.600 0.092 0.000 1.004 44 E CA -0.949 55.523 56.400 0.119 0.000 0.928 44 E CB -0.156 29.624 29.700 0.132 0.000 0.937 44 E HN 0.322 nan 8.360 nan 0.000 0.446 45 P HA -0.251 nan 4.420 nan 0.000 0.217 45 P C 1.260 178.578 177.300 0.029 0.000 1.151 45 P CA 1.999 65.114 63.100 0.025 0.000 0.849 45 P CB 0.109 31.794 31.700 -0.025 0.000 0.787 46 K N -0.361 120.074 120.400 0.058 0.000 2.097 46 K HA -0.122 4.198 4.320 0.000 0.000 0.206 46 K C 1.897 178.552 176.600 0.093 0.000 1.049 46 K CA 1.564 57.891 56.287 0.067 0.000 0.933 46 K CB -1.081 31.467 32.500 0.080 0.000 0.717 46 K HN 0.132 nan 8.250 nan 0.000 0.442 47 I N 1.271 121.910 120.570 0.116 0.000 2.202 47 I HA -0.230 3.940 4.170 0.000 0.000 0.242 47 I C 2.301 178.452 176.117 0.057 0.000 1.091 47 I CA 0.782 62.181 61.300 0.165 0.000 1.368 47 I CB -0.287 37.822 38.000 0.182 0.000 1.058 47 I HN 0.109 nan 8.210 nan 0.000 0.410 48 I N 0.834 121.400 120.570 -0.007 0.000 2.208 48 I HA -0.306 3.864 4.170 0.000 0.000 0.245 48 I C 2.288 178.352 176.117 -0.089 0.000 1.097 48 I CA 1.755 63.004 61.300 -0.086 0.000 1.363 48 I CB -1.403 36.566 38.000 -0.051 0.000 1.051 48 I HN 0.322 nan 8.210 nan 0.000 0.413 49 D N 1.141 121.521 120.400 -0.033 0.000 2.108 49 D HA -0.199 4.441 4.640 0.000 0.000 0.190 49 D C 2.218 178.510 176.300 -0.013 0.000 0.995 49 D CA 2.120 56.106 54.000 -0.022 0.000 0.834 49 D CB 0.024 40.825 40.800 0.001 0.000 0.967 49 D HN 0.258 nan 8.370 nan 0.000 0.446 50 A N 0.326 123.169 122.820 0.038 0.000 1.927 50 A HA -0.112 4.208 4.320 0.000 0.000 0.220 50 A C 2.377 179.977 177.584 0.025 0.000 1.185 50 A CA 2.874 54.970 52.037 0.099 0.000 0.639 50 A CB -1.200 17.939 19.000 0.231 0.000 0.820 50 A HN 0.390 nan 8.150 nan 0.000 0.451 51 A N -0.668 122.018 122.820 -0.223 0.000 1.929 51 A HA 0.087 4.407 4.320 0.000 0.000 0.216 51 A C 2.150 179.566 177.584 -0.280 0.000 1.176 51 A CA 1.292 52.962 52.037 -0.610 0.000 0.628 51 A CB -0.502 17.820 19.000 -1.130 0.000 0.816 51 A HN 0.467 nan 8.150 nan 0.000 0.444 52 L N -1.050 120.062 121.223 -0.185 0.000 2.083 52 L HA -0.163 4.177 4.340 0.000 0.000 0.209 52 L C 2.815 179.649 176.870 -0.061 0.000 1.083 52 L CA 1.294 56.063 54.840 -0.119 0.000 0.752 52 L CB -0.424 41.578 42.059 -0.094 0.000 0.899 52 L HN 0.340 nan 8.230 nan 0.000 0.433 53 R N -0.203 120.277 120.500 -0.033 0.000 2.115 53 R HA -0.109 4.231 4.340 0.000 0.000 0.230 53 R C 2.447 178.758 176.300 0.018 0.000 1.111 53 R CA 1.145 57.247 56.100 0.003 0.000 0.976 53 R CB -0.417 29.895 30.300 0.019 0.000 0.870 53 R HN 0.349 nan 8.270 nan 0.000 0.445 54 A N 0.654 123.488 122.820 0.023 0.000 1.877 54 A HA -0.203 4.117 4.320 0.000 0.000 0.216 54 A C 2.366 179.972 177.584 0.035 0.000 1.186 54 A CA 1.495 53.567 52.037 0.059 0.000 0.620 54 A CB -0.916 18.161 19.000 0.128 0.000 0.822 54 A HN 0.449 nan 8.150 nan 0.000 0.443 55 C N -1.231 118.068 119.300 -0.001 0.000 2.413 55 C HA -0.099 4.361 4.460 0.000 0.000 0.276 55 C C 2.835 177.836 174.990 0.019 0.000 1.248 55 C CA 1.531 60.545 59.018 -0.007 0.000 1.742 55 C CB -1.207 26.499 27.740 -0.056 0.000 2.017 55 C HN 0.754 nan 8.230 nan 0.000 0.481 56 R N 1.340 121.852 120.500 0.019 0.000 2.070 56 R HA -0.067 4.273 4.340 0.000 0.000 0.233 56 R C 2.289 178.613 176.300 0.039 0.000 1.137 56 R CA 1.673 57.796 56.100 0.037 0.000 0.945 56 R CB -0.625 29.694 30.300 0.033 0.000 0.845 56 R HN 0.481 nan 8.270 nan 0.000 0.430 57 R N -0.147 120.374 120.500 0.036 0.000 2.152 57 R HA -0.052 4.288 4.340 0.000 0.000 0.232 57 R C 1.605 177.928 176.300 0.039 0.000 1.117 57 R CA 1.316 57.438 56.100 0.036 0.000 0.981 57 R CB -0.266 30.055 30.300 0.035 0.000 0.870 57 R HN 0.275 nan 8.270 nan 0.000 0.451 58 L N 0.957 122.206 121.223 0.043 0.000 2.628 58 L HA 0.112 4.452 4.340 0.000 0.000 0.229 58 L C -0.321 176.579 176.870 0.050 0.000 1.137 58 L CA -0.220 54.649 54.840 0.047 0.000 0.909 58 L CB -0.032 42.059 42.059 0.054 0.000 1.137 58 L HN 0.168 nan 8.230 nan 0.000 0.470 59 N N 1.041 119.772 118.700 0.052 0.000 2.727 59 N HA -0.227 4.513 4.740 0.000 0.000 0.249 59 N C -0.271 175.286 175.510 0.078 0.000 1.048 59 N CA 0.940 54.028 53.050 0.063 0.000 0.714 59 N CB -1.236 37.282 38.487 0.051 0.000 0.959 59 N HN 0.337 nan 8.380 nan 0.000 0.544 60 D N -0.492 119.954 120.400 0.077 0.000 2.408 60 D HA 0.216 4.856 4.640 0.000 0.000 0.261 60 D C 0.465 176.808 176.300 0.073 0.000 1.190 60 D CA -0.656 53.388 54.000 0.073 0.000 0.910 60 D CB -0.193 40.629 40.800 0.036 0.000 1.097 60 D HN 0.112 nan 8.370 nan 0.000 0.522 61 F N 3.386 123.338 119.950 0.003 0.000 2.206 61 F HA 0.055 4.582 4.527 0.000 0.000 0.298 61 F C 1.926 177.724 175.800 -0.003 0.000 1.090 61 F CA 1.393 59.393 58.000 -0.001 0.000 1.323 61 F CB 0.255 39.255 39.000 0.000 0.000 1.028 61 F HN 0.382 nan 8.300 nan 0.000 0.492 62 A N -0.289 122.552 122.820 0.036 0.000 1.883 62 A HA -0.181 4.139 4.320 0.000 0.000 0.217 62 A C 2.348 179.834 177.584 -0.163 0.000 1.186 62 A CA 2.090 54.099 52.037 -0.046 0.000 0.624 62 A CB -1.330 17.701 19.000 0.052 0.000 0.822 62 A HN 0.419 nan 8.150 nan 0.000 0.444 63 S N -0.271 115.362 115.700 -0.113 0.000 2.399 63 S HA -0.048 4.422 4.470 0.000 0.000 0.231 63 S C 2.236 176.733 174.600 -0.172 0.000 1.022 63 S CA 1.105 59.238 58.200 -0.111 0.000 0.983 63 S CB -0.432 62.729 63.200 -0.066 0.000 0.803 63 S HN 0.799 nan 8.310 nan 0.000 0.480 64 A N 0.976 123.645 122.820 -0.251 0.000 1.902 64 A HA -0.057 4.263 4.320 0.000 0.000 0.217 64 A C 2.304 179.713 177.584 -0.293 0.000 1.181 64 A CA 1.546 53.415 52.037 -0.280 0.000 0.623 64 A CB -0.781 18.009 19.000 -0.349 0.000 0.818 64 A HN 0.366 nan 8.150 nan 0.000 0.443 65 V N -0.328 119.348 119.914 -0.397 0.000 2.453 65 V HA -0.177 3.943 4.120 0.000 0.000 0.247 65 V C 2.623 178.625 176.094 -0.152 0.000 1.048 65 V CA 2.177 64.313 62.300 -0.274 0.000 1.049 65 V CB -0.768 30.884 31.823 -0.285 0.000 0.672 65 V HN 0.587 nan 8.190 nan 0.000 0.457 66 R N 0.523 120.936 120.500 -0.146 0.000 2.096 66 R HA -0.063 4.277 4.340 0.000 0.000 0.235 66 R C 2.019 178.262 176.300 -0.095 0.000 1.127 66 R CA 1.636 57.676 56.100 -0.100 0.000 0.968 66 R CB -0.658 29.590 30.300 -0.087 0.000 0.861 66 R HN 0.502 nan 8.270 nan 0.000 0.440 67 I N 0.183 120.687 120.570 -0.110 0.000 2.208 67 I HA -0.315 3.855 4.170 0.000 0.000 0.245 67 I C 1.889 177.967 176.117 -0.064 0.000 1.097 67 I CA 1.286 62.524 61.300 -0.104 0.000 1.363 67 I CB -0.263 37.652 38.000 -0.141 0.000 1.051 67 I HN 0.191 nan 8.210 nan 0.000 0.413 68 L N 0.083 121.279 121.223 -0.045 0.000 2.093 68 L HA -0.177 4.163 4.340 0.000 0.000 0.208 68 L C 2.396 179.264 176.870 -0.002 0.000 1.085 68 L CA 1.316 56.187 54.840 0.051 0.000 0.755 68 L CB -0.578 41.536 42.059 0.092 0.000 0.904 68 L HN 0.246 nan 8.230 nan 0.000 0.435 69 E N -0.484 119.674 120.200 -0.069 0.000 2.150 69 E HA -0.197 4.153 4.350 0.000 0.000 0.193 69 E C 2.257 178.778 176.600 -0.131 0.000 0.985 69 E CA 0.993 57.316 56.400 -0.128 0.000 0.814 69 E CB 0.021 29.662 29.700 -0.099 0.000 0.752 69 E HN 0.236 nan 8.360 nan 0.000 0.466 70 V N 0.290 120.150 119.914 -0.089 0.000 2.488 70 V HA -0.165 3.955 4.120 0.000 0.000 0.246 70 V C 2.103 178.160 176.094 -0.062 0.000 1.046 70 V CA 0.942 63.195 62.300 -0.078 0.000 1.053 70 V CB 0.165 31.945 31.823 -0.072 0.000 0.679 70 V HN 0.087 nan 8.190 nan 0.000 0.458 71 V N 0.472 120.366 119.914 -0.033 0.000 2.282 71 V HA -0.342 3.778 4.120 0.000 0.000 0.249 71 V C 2.423 178.518 176.094 0.002 0.000 1.057 71 V CA 2.726 65.040 62.300 0.024 0.000 1.032 71 V CB -0.833 31.050 31.823 0.101 0.000 0.645 71 V HN 0.620 nan 8.190 nan 0.000 0.447 72 K N 0.077 120.378 120.400 -0.165 0.000 2.026 72 K HA -0.277 4.043 4.320 0.000 0.000 0.208 72 K C 1.957 178.455 176.600 -0.169 0.000 1.048 72 K CA 2.214 58.283 56.287 -0.362 0.000 0.929 72 K CB -0.357 31.596 32.500 -0.911 0.000 0.713 72 K HN 0.506 nan 8.250 nan 0.000 0.439 73 D N 0.387 120.699 120.400 -0.147 0.000 2.104 73 D HA -0.161 4.479 4.640 0.000 0.000 0.194 73 D C 1.658 177.931 176.300 -0.046 0.000 0.994 73 D CA 1.243 55.188 54.000 -0.092 0.000 0.830 73 D CB 0.149 40.899 40.800 -0.083 0.000 0.959 73 D HN 0.035 nan 8.370 nan 0.000 0.452 74 K N 0.030 120.413 120.400 -0.029 0.000 2.281 74 K HA -0.038 4.282 4.320 0.000 0.000 0.203 74 K C 1.811 178.429 176.600 0.030 0.000 1.046 74 K CA 0.884 57.170 56.287 -0.001 0.000 0.938 74 K CB -0.402 32.100 32.500 0.004 0.000 0.737 74 K HN 0.224 nan 8.250 nan 0.000 0.458 75 A N 0.568 123.413 122.820 0.041 0.000 2.167 75 A HA 0.153 4.473 4.320 0.000 0.000 0.214 75 A C 1.448 179.088 177.584 0.094 0.000 1.151 75 A CA 1.299 53.393 52.037 0.095 0.000 0.735 75 A CB -0.527 18.542 19.000 0.115 0.000 0.802 75 A HN 0.374 nan 8.150 nan 0.000 0.467 76 G N 0.483 109.295 108.800 0.020 0.000 2.651 76 G HA2 -0.359 3.601 3.960 0.000 0.000 0.315 76 G HA3 -0.359 3.601 3.960 0.000 0.000 0.315 76 G C -0.581 174.273 174.900 -0.077 0.000 1.258 76 G CA 0.661 45.745 45.100 -0.026 0.000 1.002 76 G HN 0.480 nan 8.290 nan 0.000 0.551 77 P HA 0.099 nan 4.420 nan 0.000 0.241 77 P C 0.165 177.291 177.300 -0.289 0.000 1.191 77 P CA 0.684 63.639 63.100 -0.243 0.000 0.771 77 P CB -0.033 31.485 31.700 -0.305 0.000 0.929 78 H N 0.969 120.042 119.070 0.003 0.000 3.216 78 H HA 0.176 4.732 4.556 0.000 0.000 0.263 78 H C 1.078 176.424 175.328 0.029 0.000 1.601 78 H CA 0.129 56.184 56.048 0.011 0.000 1.509 78 H CB 0.321 30.086 29.762 0.006 0.000 1.759 78 H HN 0.051 nan 8.280 nan 0.000 0.533 79 K N 1.375 121.821 120.400 0.078 0.000 2.362 79 K HA -0.097 4.223 4.320 0.000 0.000 0.200 79 K C 1.721 178.388 176.600 0.112 0.000 1.046 79 K CA 0.630 56.963 56.287 0.077 0.000 0.952 79 K CB 0.441 32.965 32.500 0.041 0.000 0.753 79 K HN 0.538 nan 8.250 nan 0.000 0.466 80 E N 0.122 120.390 120.200 0.113 0.000 2.478 80 E HA -0.070 4.280 4.350 0.000 0.000 0.194 80 E C 1.550 178.233 176.600 0.138 0.000 1.045 80 E CA 0.493 56.958 56.400 0.108 0.000 0.868 80 E CB -0.119 29.623 29.700 0.071 0.000 0.885 80 E HN 0.338 nan 8.360 nan 0.000 0.505 81 I N 0.350 121.014 120.570 0.157 0.000 2.202 81 I HA -0.244 3.926 4.170 0.000 0.000 0.242 81 I C 2.547 178.811 176.117 0.245 0.000 1.091 81 I CA 1.337 62.742 61.300 0.176 0.000 1.368 81 I CB -0.364 37.725 38.000 0.147 0.000 1.058 81 I HN 0.022 nan 8.210 nan 0.000 0.410 82 Y N 2.334 122.689 120.300 0.090 0.000 2.163 82 Y HA -0.138 4.412 4.550 0.000 0.000 0.288 82 Y C -0.554 175.379 175.900 0.055 0.000 1.136 82 Y CA 1.481 59.617 58.100 0.061 0.000 1.147 82 Y CB -1.242 37.237 38.460 0.033 0.000 0.987 82 Y HN 0.089 nan 8.280 nan 0.000 0.509 83 P HA -0.234 nan 4.420 nan 0.000 0.216 83 P C 1.093 178.355 177.300 -0.064 0.000 1.150 83 P CA 1.840 64.893 63.100 -0.078 0.000 0.837 83 P CB -0.406 31.316 31.700 0.036 0.000 0.786 84 Y N 0.318 120.579 120.300 -0.064 0.000 2.181 84 Y HA -0.194 4.356 4.550 0.000 0.000 0.288 84 Y C 2.041 177.894 175.900 -0.080 0.000 1.146 84 Y CA 1.355 59.422 58.100 -0.054 0.000 1.164 84 Y CB -0.967 37.481 38.460 -0.020 0.000 0.982 84 Y HN -0.288 nan 8.280 nan 0.000 0.515 85 V N 0.539 120.368 119.914 -0.142 0.000 2.295 85 V HA -0.318 3.802 4.120 0.000 0.000 0.246 85 V C 2.411 178.305 176.094 -0.333 0.000 1.049 85 V CA 1.790 63.954 62.300 -0.226 0.000 1.024 85 V CB -0.641 31.169 31.823 -0.020 0.000 0.648 85 V HN 0.442 nan 8.190 nan 0.000 0.447 86 I N 0.045 120.378 120.570 -0.395 0.000 2.179 86 I HA -0.292 3.878 4.170 0.000 0.000 0.242 86 I C 2.603 178.554 176.117 -0.276 0.000 1.088 86 I CA 1.911 62.986 61.300 -0.375 0.000 1.357 86 I CB -1.251 36.429 38.000 -0.533 0.000 1.051 86 I HN 0.507 nan 8.210 nan 0.000 0.409 87 Q N 0.941 120.573 119.800 -0.280 0.000 2.096 87 Q HA -0.265 4.075 4.340 0.000 0.000 0.208 87 Q C 1.904 177.742 176.000 -0.270 0.000 0.993 87 Q CA 2.024 57.684 55.803 -0.238 0.000 0.862 87 Q CB 0.026 28.629 28.738 -0.225 0.000 0.915 87 Q HN 0.400 nan 8.270 nan 0.000 0.416 88 E N 0.182 120.139 120.200 -0.404 0.000 2.204 88 E HA -0.079 4.271 4.350 0.000 0.000 0.194 88 E C 1.920 178.403 176.600 -0.195 0.000 0.989 88 E CA 0.734 56.935 56.400 -0.332 0.000 0.824 88 E CB 0.023 29.461 29.700 -0.437 0.000 0.756 88 E HN 0.475 nan 8.360 nan 0.000 0.477 89 L N -0.159 120.952 121.223 -0.185 0.000 2.554 89 L HA 0.124 4.464 4.340 0.000 0.000 0.225 89 L C 2.218 179.029 176.870 -0.098 0.000 1.104 89 L CA -0.132 54.635 54.840 -0.122 0.000 0.866 89 L CB 0.030 42.018 42.059 -0.117 0.000 1.047 89 L HN -0.041 nan 8.230 nan 0.000 0.468 90 R N 1.314 121.747 120.500 -0.110 0.000 2.140 90 R HA -0.198 4.142 4.340 0.000 0.000 0.250 90 R C -0.668 175.600 176.300 -0.053 0.000 1.150 90 R CA 2.140 58.192 56.100 -0.081 0.000 0.966 90 R CB -1.420 28.829 30.300 -0.084 0.000 0.869 90 R HN 0.191 nan 8.270 nan 0.000 0.445 91 P HA -0.064 nan 4.420 nan 0.000 0.217 91 P C 0.900 178.186 177.300 -0.023 0.000 1.150 91 P CA 1.644 64.725 63.100 -0.031 0.000 0.832 91 P CB 0.009 31.691 31.700 -0.030 0.000 0.787 92 T N -0.477 114.059 114.554 -0.029 0.000 2.770 92 T HA -0.040 4.310 4.350 0.000 0.000 0.263 92 T C 1.718 176.409 174.700 -0.015 0.000 1.039 92 T CA 0.995 63.083 62.100 -0.021 0.000 1.142 92 T CB -0.889 67.962 68.868 -0.028 0.000 0.868 92 T HN 0.026 nan 8.240 nan 0.000 0.435 93 L N 1.120 122.329 121.223 -0.024 0.000 2.012 93 L HA -0.159 4.181 4.340 0.000 0.000 0.210 93 L C 2.404 179.278 176.870 0.008 0.000 1.073 93 L CA 1.576 56.410 54.840 -0.010 0.000 0.748 93 L CB -0.885 41.160 42.059 -0.023 0.000 0.891 93 L HN 0.351 nan 8.230 nan 0.000 0.431 94 N N -0.226 118.473 118.700 -0.003 0.000 2.043 94 N HA -0.274 4.466 4.740 0.000 0.000 0.193 94 N C 1.872 177.387 175.510 0.009 0.000 1.037 94 N CA 1.471 54.523 53.050 0.003 0.000 0.851 94 N CB -0.161 38.322 38.487 -0.006 0.000 1.027 94 N HN 0.404 nan 8.380 nan 0.000 0.422 95 E N 1.183 121.386 120.200 0.005 0.000 2.085 95 E HA -0.180 4.170 4.350 0.000 0.000 0.194 95 E C 1.544 178.155 176.600 0.017 0.000 0.994 95 E CA 1.004 57.408 56.400 0.008 0.000 0.801 95 E CB 0.024 29.726 29.700 0.004 0.000 0.743 95 E HN 0.388 nan 8.360 nan 0.000 0.453 96 L N -0.778 120.460 121.223 0.025 0.000 2.585 96 L HA 0.278 4.618 4.340 0.000 0.000 0.226 96 L C 1.295 178.207 176.870 0.070 0.000 1.113 96 L CA 0.256 55.121 54.840 0.042 0.000 0.876 96 L CB 0.394 42.476 42.059 0.037 0.000 1.072 96 L HN 0.381 nan 8.230 nan 0.000 0.468 97 G N 1.697 110.535 108.800 0.063 0.000 2.198 97 G HA2 -0.283 3.677 3.960 0.000 0.000 0.257 97 G HA3 -0.283 3.677 3.960 0.000 0.000 0.257 97 G C 0.040 175.041 174.900 0.170 0.000 1.042 97 G CA -0.157 44.991 45.100 0.080 0.000 0.791 97 G HN 0.300 nan 8.290 nan 0.000 0.502 98 I N 1.694 122.361 120.570 0.162 0.000 2.337 98 I HA 0.247 4.417 4.170 0.000 0.000 0.291 98 I C 0.826 177.046 176.117 0.171 0.000 1.046 98 I CA -0.175 61.255 61.300 0.216 0.000 1.324 98 I CB 1.250 39.274 38.000 0.039 0.000 1.409 98 I HN 0.112 nan 8.210 nan 0.000 0.494 99 S N 4.371 120.241 115.700 0.283 0.000 2.528 99 S HA 0.164 4.634 4.470 0.000 0.000 0.277 99 S C 0.514 175.178 174.600 0.108 0.000 1.297 99 S CA -0.814 57.493 58.200 0.179 0.000 1.052 99 S CB 0.669 63.999 63.200 0.216 0.000 0.917 99 S HN 0.771 nan 8.310 nan 0.000 0.492 100 T N 1.866 116.462 114.554 0.071 0.000 2.903 100 T HA 0.123 4.473 4.350 0.000 0.000 0.314 100 T C -1.952 172.797 174.700 0.081 0.000 1.078 100 T CA -1.211 60.933 62.100 0.073 0.000 1.114 100 T CB -0.005 68.912 68.868 0.082 0.000 0.987 100 T HN 0.188 nan 8.240 nan 0.000 0.548 101 P HA -0.149 nan 4.420 nan 0.000 0.216 101 P C 1.348 178.681 177.300 0.055 0.000 1.154 101 P CA 1.270 64.400 63.100 0.049 0.000 0.865 101 P CB 0.055 31.767 31.700 0.020 0.000 0.789 102 E N -0.187 120.060 120.200 0.078 0.000 2.017 102 E HA -0.191 4.159 4.350 0.000 0.000 0.193 102 E C 1.915 178.548 176.600 0.055 0.000 0.997 102 E CA 1.306 57.748 56.400 0.069 0.000 0.804 102 E CB -1.024 28.734 29.700 0.096 0.000 0.757 102 E HN 0.400 nan 8.360 nan 0.000 0.448 103 E N -0.029 120.206 120.200 0.060 0.000 2.273 103 E HA -0.149 4.201 4.350 0.000 0.000 0.198 103 E C 1.316 177.950 176.600 0.056 0.000 1.002 103 E CA 0.652 57.084 56.400 0.053 0.000 0.828 103 E CB -0.072 29.663 29.700 0.058 0.000 0.747 103 E HN 0.249 nan 8.360 nan 0.000 0.491 104 L N -0.650 120.613 121.223 0.066 0.000 2.640 104 L HA 0.225 4.565 4.340 0.000 0.000 0.230 104 L C 1.131 178.028 176.870 0.045 0.000 1.123 104 L CA 0.017 54.897 54.840 0.066 0.000 0.900 104 L CB 0.165 42.282 42.059 0.098 0.000 1.146 104 L HN 0.163 nan 8.230 nan 0.000 0.484 105 G N 1.169 109.991 108.800 0.037 0.000 2.305 105 G HA2 -0.293 3.667 3.960 0.000 0.000 0.287 105 G HA3 -0.293 3.667 3.960 0.000 0.000 0.287 105 G C 0.629 175.541 174.900 0.020 0.000 1.036 105 G CA 0.353 45.469 45.100 0.026 0.000 0.887 105 G HN 0.406 nan 8.290 nan 0.000 0.505 106 L N 0.073 121.309 121.223 0.022 0.000 2.607 106 L HA 0.192 4.532 4.340 0.000 0.000 0.228 106 L C 1.831 178.698 176.870 -0.005 0.000 1.123 106 L CA 0.695 55.542 54.840 0.011 0.000 0.890 106 L CB 0.122 42.191 42.059 0.016 0.000 1.103 106 L HN 0.432 nan 8.230 nan 0.000 0.468 107 D N 0.471 120.869 120.400 -0.003 0.000 2.349 107 D HA -0.050 4.590 4.640 0.000 0.000 0.214 107 D C 0.559 176.851 176.300 -0.013 0.000 1.063 107 D CA -0.157 53.833 54.000 -0.017 0.000 0.847 107 D CB 0.202 40.995 40.800 -0.011 0.000 0.933 107 D HN 0.302 nan 8.370 nan 0.000 0.513 108 K N 1.300 121.697 120.400 -0.005 0.000 2.211 108 K HA 0.391 4.711 4.320 0.000 0.000 0.275 108 K C 0.678 177.274 176.600 -0.007 0.000 1.024 108 K CA -0.896 55.389 56.287 -0.004 0.000 0.887 108 K CB 2.288 34.789 32.500 0.002 0.000 1.084 108 K HN -0.107 nan 8.250 nan 0.000 0.463 109 V N 0.000 119.908 119.914 -0.010 0.000 2.409 109 V HA 0.000 4.120 4.120 0.000 0.000 0.244 109 V CA 0.000 62.294 62.300 -0.010 0.000 1.235 109 V CB 0.000 31.816 31.823 -0.012 0.000 1.184 109 V HN 0.000 nan 8.190 nan 0.000 0.556