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 1hr0_1_W DATA FIRST_RESID 1 DATA SEQUENCE AKEKDTIRTE GVVTEALPNA TFRVKLDSGP EILAYISGKM RMHYIRILPG DATA SEQUENCE DRVVVEITPY DPTRGRIVYR K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.000 1 A C 0.000 177.597 177.584 0.021 0.000 0.000 1 A CA 0.000 52.049 52.037 0.020 0.000 0.000 1 A CB 0.000 19.013 19.000 0.022 0.000 0.000 2 K N 1.276 121.693 120.400 0.028 0.000 5.961 2 K HA -0.082 4.238 4.320 -0.000 0.000 0.797 2 K C -0.509 176.102 176.600 0.018 0.000 1.742 2 K CA 0.750 57.054 56.287 0.029 0.000 1.635 2 K CB -0.963 31.551 32.500 0.024 0.000 2.213 2 K HN 0.751 nan 8.250 nan 0.000 0.300 3 E N 2.096 122.307 120.200 0.019 0.000 2.563 3 E HA -0.007 4.343 4.350 -0.000 0.000 0.260 3 E C 0.723 177.311 176.600 -0.020 0.000 1.391 3 E CA 0.012 56.409 56.400 -0.005 0.000 1.079 3 E CB 0.352 30.037 29.700 -0.024 0.000 0.984 3 E HN 0.280 nan 8.360 nan 0.000 0.563 4 K N 0.901 121.278 120.400 -0.037 0.000 2.501 4 K HA 0.042 4.362 4.320 -0.000 0.000 0.204 4 K C -0.381 176.185 176.600 -0.056 0.000 1.067 4 K CA 0.165 56.430 56.287 -0.037 0.000 1.060 4 K CB 0.476 32.961 32.500 -0.024 0.000 0.873 4 K HN 0.427 nan 8.250 nan 0.000 0.540 5 D N 1.036 121.381 120.400 -0.092 0.000 2.348 5 D HA -0.037 4.603 4.640 -0.000 0.000 0.248 5 D C 0.109 176.346 176.300 -0.104 0.000 1.142 5 D CA 0.172 54.103 54.000 -0.115 0.000 0.904 5 D CB -0.274 40.414 40.800 -0.186 0.000 0.901 5 D HN -0.130 nan 8.370 nan 0.000 0.523 6 T N 0.956 115.466 114.554 -0.073 0.000 2.788 6 T HA 0.451 4.801 4.350 -0.000 0.000 0.287 6 T C 0.754 175.427 174.700 -0.045 0.000 1.007 6 T CA -0.147 61.922 62.100 -0.052 0.000 1.005 6 T CB 1.323 70.174 68.868 -0.029 0.000 1.012 6 T HN 0.033 nan 8.240 nan 0.000 0.530 7 I N 0.305 120.851 120.570 -0.040 0.000 3.191 7 I HA 0.471 4.641 4.170 -0.000 0.000 0.313 7 I C 0.259 176.350 176.117 -0.044 0.000 1.193 7 I CA -1.109 60.166 61.300 -0.042 0.000 0.968 7 I CB 2.243 40.218 38.000 -0.043 0.000 1.262 7 I HN 0.351 nan 8.210 nan 0.000 0.456 8 R N 0.622 121.087 120.500 -0.057 0.000 2.535 8 R HA 0.190 4.530 4.340 -0.000 0.000 0.323 8 R C 0.234 176.470 176.300 -0.106 0.000 0.979 8 R CA -0.252 55.800 56.100 -0.080 0.000 1.120 8 R CB 0.182 30.424 30.300 -0.096 0.000 1.306 8 R HN 0.711 nan 8.270 nan 0.000 0.540 9 T N 1.306 115.811 114.554 -0.082 0.000 2.836 9 T HA -0.115 4.235 4.350 -0.000 0.000 0.343 9 T C 0.269 174.914 174.700 -0.092 0.000 1.081 9 T CA 0.921 62.972 62.100 -0.080 0.000 1.126 9 T CB 0.642 69.477 68.868 -0.055 0.000 1.060 9 T HN 0.247 nan 8.240 nan 0.000 0.536 10 E N 0.730 120.877 120.200 -0.089 0.000 2.285 10 E HA 0.728 5.078 4.350 -0.000 0.000 0.254 10 E C 0.286 176.851 176.600 -0.058 0.000 1.011 10 E CA -1.097 55.251 56.400 -0.087 0.000 0.873 10 E CB 1.629 31.270 29.700 -0.098 0.000 1.229 10 E HN 0.880 nan 8.360 nan 0.000 0.422 11 G N -0.821 107.947 108.800 -0.052 0.000 2.430 11 G HA2 0.409 4.369 3.960 -0.000 0.000 0.300 11 G HA3 0.409 4.369 3.960 -0.000 0.000 0.300 11 G C -1.718 173.161 174.900 -0.036 0.000 1.330 11 G CA -0.676 44.403 45.100 -0.036 0.000 0.813 11 G HN 0.301 nan 8.290 nan 0.000 0.487 12 V N 0.271 120.170 119.914 -0.024 0.000 2.540 12 V HA 0.508 4.628 4.120 -0.000 0.000 0.302 12 V C 0.486 176.570 176.094 -0.017 0.000 1.035 12 V CA -0.847 61.437 62.300 -0.026 0.000 0.873 12 V CB 1.578 33.390 31.823 -0.017 0.000 0.992 12 V HN 0.733 nan 8.190 nan 0.000 0.428 13 V N 4.586 124.476 119.914 -0.041 0.000 2.557 13 V HA 0.028 4.148 4.120 -0.000 0.000 0.301 13 V C 1.165 177.280 176.094 0.035 0.000 1.026 13 V CA 1.019 63.304 62.300 -0.025 0.000 1.137 13 V CB 0.355 32.100 31.823 -0.131 0.000 0.917 13 V HN 1.130 nan 8.190 nan 0.000 0.484 14 T N 3.195 117.798 114.554 0.083 0.000 3.395 14 T HA 0.098 4.448 4.350 -0.000 0.000 0.230 14 T C 0.598 175.364 174.700 0.110 0.000 0.958 14 T CA 0.162 62.308 62.100 0.076 0.000 1.377 14 T CB 0.147 69.051 68.868 0.060 0.000 1.124 14 T HN 0.686 nan 8.240 nan 0.000 0.425 15 E N 0.922 121.200 120.200 0.131 0.000 2.283 15 E HA 0.588 4.938 4.350 -0.000 0.000 0.267 15 E C -0.902 175.820 176.600 0.203 0.000 1.045 15 E CA -0.583 55.889 56.400 0.119 0.000 0.884 15 E CB 1.060 30.794 29.700 0.057 0.000 1.106 15 E HN 0.345 nan 8.360 nan 0.000 0.408 16 A N 4.587 127.470 122.820 0.105 0.000 3.257 16 A HA 0.333 4.653 4.320 -0.000 0.000 0.308 16 A C -0.170 177.294 177.584 -0.199 0.000 1.175 16 A CA -0.508 51.548 52.037 0.032 0.000 1.018 16 A CB -0.803 18.284 19.000 0.144 0.000 1.088 16 A HN 0.567 nan 8.150 nan 0.000 0.567 17 L N 0.996 122.042 121.223 -0.295 0.000 2.453 17 L HA 0.147 4.487 4.340 -0.000 0.000 0.274 17 L C -1.552 175.145 176.870 -0.287 0.000 1.270 17 L CA -1.088 53.607 54.840 -0.242 0.000 0.822 17 L CB 0.018 41.955 42.059 -0.203 0.000 1.091 17 L HN 0.348 nan 8.230 nan 0.000 0.546 18 P HA 0.063 nan 4.420 nan 0.000 0.278 18 P C -1.199 176.013 177.300 -0.147 0.000 1.238 18 P CA -0.252 62.763 63.100 -0.141 0.000 0.794 18 P CB 0.775 32.422 31.700 -0.087 0.000 0.955 19 N N 1.128 119.760 118.700 -0.113 0.000 2.663 19 N HA -0.183 4.557 4.740 -0.000 0.000 0.263 19 N C 0.184 175.641 175.510 -0.089 0.000 1.109 19 N CA 1.040 54.041 53.050 -0.081 0.000 0.701 19 N CB -2.102 36.346 38.487 -0.064 0.000 0.879 19 N HN 0.820 nan 8.380 nan 0.000 0.550 20 A N -0.932 121.831 122.820 -0.095 0.000 2.415 20 A HA -0.209 4.111 4.320 -0.000 0.000 0.292 20 A C 0.401 177.916 177.584 -0.115 0.000 1.452 20 A CA 1.706 53.735 52.037 -0.013 0.000 0.750 20 A CB -1.499 17.572 19.000 0.120 0.000 1.099 20 A HN 0.578 nan 8.150 nan 0.000 0.391 21 T N 0.059 114.268 114.554 -0.574 0.000 2.876 21 T HA 0.803 5.153 4.350 -0.000 0.000 0.289 21 T C -0.515 173.591 174.700 -0.991 0.000 1.014 21 T CA -0.228 61.609 62.100 -0.438 0.000 0.986 21 T CB 1.254 69.982 68.868 -0.233 0.000 1.021 21 T HN 0.524 nan 8.240 nan 0.000 0.458 22 F N 0.122 120.098 119.950 0.043 0.000 2.645 22 F HA 0.557 5.084 4.527 -0.000 0.000 0.310 22 F C 0.912 176.727 175.800 0.024 0.000 1.102 22 F CA -1.266 56.750 58.000 0.027 0.000 0.952 22 F CB 1.783 40.795 39.000 0.019 0.000 1.326 22 F HN 0.293 nan 8.300 nan 0.000 0.456 23 R N 0.275 120.899 120.500 0.208 0.000 2.299 23 R HA 0.242 4.582 4.340 -0.000 0.000 0.197 23 R C -0.423 175.940 176.300 0.105 0.000 0.971 23 R CA 0.153 56.323 56.100 0.117 0.000 1.030 23 R CB -0.270 30.081 30.300 0.085 0.000 0.932 23 R HN 0.442 nan 8.270 nan 0.000 0.477 24 V N 2.727 122.719 119.914 0.130 0.000 3.319 24 V HA -0.269 3.851 4.120 -0.000 0.000 0.278 24 V C 0.229 176.345 176.094 0.037 0.000 1.349 24 V CA 1.105 63.443 62.300 0.064 0.000 1.385 24 V CB -0.783 31.069 31.823 0.049 0.000 0.773 24 V HN 0.249 nan 8.190 nan 0.000 0.376 25 K N 7.283 127.697 120.400 0.023 0.000 2.267 25 K HA 0.410 4.730 4.320 -0.000 0.000 0.282 25 K C -0.348 176.252 176.600 -0.001 0.000 1.078 25 K CA -0.315 55.980 56.287 0.013 0.000 0.903 25 K CB 0.572 33.080 32.500 0.013 0.000 1.111 25 K HN 0.572 nan 8.250 nan 0.000 0.475 26 L N 4.872 126.093 121.223 -0.003 0.000 2.559 26 L HA -0.033 4.307 4.340 -0.000 0.000 0.274 26 L C 0.757 177.618 176.870 -0.016 0.000 1.205 26 L CA -0.170 54.662 54.840 -0.014 0.000 0.907 26 L CB 0.407 42.457 42.059 -0.014 0.000 1.153 26 L HN 0.757 nan 8.230 nan 0.000 0.490 27 D N 0.975 121.361 120.400 -0.023 0.000 2.158 27 D HA -0.188 4.452 4.640 -0.000 0.000 0.197 27 D C 1.941 178.229 176.300 -0.020 0.000 0.995 27 D CA 1.466 55.452 54.000 -0.023 0.000 0.846 27 D CB 0.120 40.902 40.800 -0.030 0.000 0.941 27 D HN 0.662 nan 8.370 nan 0.000 0.456 28 S N -0.403 115.284 115.700 -0.023 0.000 2.502 28 S HA -0.091 4.379 4.470 -0.000 0.000 0.219 28 S C 1.628 176.220 174.600 -0.013 0.000 1.064 28 S CA 2.228 60.416 58.200 -0.020 0.000 1.173 28 S CB -0.452 62.735 63.200 -0.022 0.000 1.118 28 S HN 0.353 nan 8.310 nan 0.000 0.406 29 G N 0.704 109.498 108.800 -0.010 0.000 2.478 29 G HA2 0.521 4.481 3.960 -0.000 0.000 0.211 29 G HA3 0.521 4.481 3.960 -0.000 0.000 0.211 29 G C -2.242 172.657 174.900 -0.002 0.000 1.726 29 G CA 0.070 45.167 45.100 -0.005 0.000 0.725 29 G HN 0.534 nan 8.290 nan 0.000 0.654 30 P HA 0.547 nan 4.420 nan 0.000 0.349 30 P C -1.348 175.957 177.300 0.008 0.000 1.263 30 P CA -0.517 62.586 63.100 0.006 0.000 0.783 30 P CB 0.993 32.698 31.700 0.009 0.000 1.657 31 E N -0.086 120.123 120.200 0.015 0.000 2.336 31 E HA 0.639 4.989 4.350 -0.000 0.000 0.267 31 E C -0.529 176.088 176.600 0.028 0.000 0.906 31 E CA -0.872 55.541 56.400 0.022 0.000 0.781 31 E CB 0.902 30.619 29.700 0.028 0.000 1.261 31 E HN 0.311 nan 8.360 nan 0.000 0.436 32 I N -1.139 119.453 120.570 0.036 0.000 3.145 32 I HA 0.320 4.490 4.170 -0.000 0.000 0.313 32 I C 0.253 176.409 176.117 0.065 0.000 1.122 32 I CA -1.043 60.284 61.300 0.045 0.000 0.987 32 I CB 1.052 39.076 38.000 0.039 0.000 1.236 32 I HN 0.443 nan 8.210 nan 0.000 0.453 33 L N 2.420 123.686 121.223 0.072 0.000 2.261 33 L HA -0.026 4.314 4.340 -0.000 0.000 0.216 33 L C 1.520 178.467 176.870 0.129 0.000 1.114 33 L CA 1.790 56.683 54.840 0.088 0.000 0.777 33 L CB -1.458 40.650 42.059 0.083 0.000 0.910 33 L HN 0.992 nan 8.230 nan 0.000 0.440 34 A N 0.235 123.131 122.820 0.126 0.000 1.681 34 A HA -0.227 4.093 4.320 -0.000 0.000 0.344 34 A C -0.057 177.660 177.584 0.222 0.000 0.908 34 A CA 1.023 53.132 52.037 0.121 0.000 1.576 34 A CB -1.650 17.411 19.000 0.101 0.000 0.621 34 A HN 0.551 nan 8.150 nan 0.000 0.183 35 Y N 0.783 121.148 120.300 0.108 0.000 2.528 35 Y HA 0.816 5.366 4.550 -0.000 0.000 0.335 35 Y C 0.167 176.145 175.900 0.130 0.000 1.093 35 Y CA -2.028 56.138 58.100 0.109 0.000 1.134 35 Y CB 0.923 39.415 38.460 0.053 0.000 1.253 35 Y HN 0.560 nan 8.280 nan 0.000 0.478 36 I N 2.998 123.765 120.570 0.328 0.000 2.471 36 I HA 0.063 4.233 4.170 -0.000 0.000 0.286 36 I C 0.712 176.923 176.117 0.157 0.000 1.079 36 I CA -0.244 61.165 61.300 0.182 0.000 1.398 36 I CB 1.004 39.129 38.000 0.208 0.000 1.403 36 I HN 0.815 nan 8.210 nan 0.000 0.530 37 S N 4.878 120.576 115.700 -0.003 0.000 2.558 37 S HA 0.057 4.527 4.470 -0.000 0.000 0.288 37 S C 1.454 176.099 174.600 0.074 0.000 1.318 37 S CA 0.118 58.324 58.200 0.010 0.000 1.056 37 S CB 1.152 64.319 63.200 -0.056 0.000 0.853 37 S HN 0.834 nan 8.310 nan 0.000 0.505 38 G N 4.685 113.551 108.800 0.110 0.000 2.586 38 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.218 38 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.218 38 G C 1.500 176.432 174.900 0.054 0.000 1.216 38 G CA 0.997 46.149 45.100 0.087 0.000 0.786 38 G HN 0.776 nan 8.290 nan 0.000 0.583 39 K N 0.122 120.528 120.400 0.010 0.000 2.013 39 K HA -0.218 4.102 4.320 -0.000 0.000 0.225 39 K C 2.618 179.155 176.600 -0.105 0.000 1.056 39 K CA 1.868 58.104 56.287 -0.085 0.000 0.971 39 K CB -0.923 31.460 32.500 -0.196 0.000 0.731 39 K HN 0.374 nan 8.250 nan 0.000 0.450 40 M N 0.413 119.946 119.600 -0.112 0.000 2.116 40 M HA -0.252 4.228 4.480 -0.000 0.000 0.255 40 M C 2.281 178.604 176.300 0.038 0.000 1.075 40 M CA 1.834 57.101 55.300 -0.055 0.000 1.087 40 M CB -0.530 32.045 32.600 -0.041 0.000 1.340 40 M HN 0.195 nan 8.290 nan 0.000 0.402 41 R N -0.864 119.657 120.500 0.034 0.000 2.115 41 R HA -0.048 4.292 4.340 -0.000 0.000 0.226 41 R C 2.021 178.295 176.300 -0.044 0.000 1.100 41 R CA 1.022 57.111 56.100 -0.019 0.000 0.980 41 R CB -0.276 30.018 30.300 -0.010 0.000 0.875 41 R HN 0.212 nan 8.270 nan 0.000 0.445 42 M N -0.144 119.531 119.600 0.126 0.000 2.229 42 M HA -0.064 4.416 4.480 -0.000 0.000 0.264 42 M C 0.781 177.307 176.300 0.377 0.000 1.063 42 M CA 1.678 57.113 55.300 0.225 0.000 1.114 42 M CB -0.036 32.739 32.600 0.292 0.000 1.387 42 M HN 0.068 nan 8.290 nan 0.000 0.420 43 H N -2.188 116.983 119.070 0.169 0.000 2.519 43 H HA 0.227 4.783 4.556 -0.000 0.000 0.289 43 H C -0.135 175.399 175.328 0.343 0.000 1.040 43 H CA -0.219 55.962 56.048 0.222 0.000 1.165 43 H CB -0.384 29.436 29.762 0.096 0.000 1.462 43 H HN 0.201 nan 8.280 nan 0.000 0.555 44 Y N -0.164 120.212 120.300 0.128 0.000 2.800 44 Y HA -0.424 4.126 4.550 -0.000 0.000 0.472 44 Y C 0.894 176.837 175.900 0.072 0.000 1.131 44 Y CA 0.897 59.046 58.100 0.082 0.000 2.768 44 Y CB -1.361 37.132 38.460 0.055 0.000 1.151 44 Y HN 0.168 nan 8.280 nan 0.000 0.615 45 I N -0.284 120.433 120.570 0.246 0.000 6.907 45 I HA -0.287 3.883 4.170 -0.000 0.000 0.126 45 I C 0.285 176.451 176.117 0.082 0.000 1.831 45 I CA -0.015 61.358 61.300 0.123 0.000 2.040 45 I CB -0.610 37.438 38.000 0.081 0.000 3.562 45 I HN 0.287 nan 8.210 nan 0.000 0.170 46 R N 4.088 124.644 120.500 0.094 0.000 2.873 46 R HA 0.405 4.745 4.340 -0.000 0.000 0.267 46 R C 0.112 176.422 176.300 0.018 0.000 1.009 46 R CA 0.226 56.371 56.100 0.075 0.000 1.152 46 R CB 0.408 30.758 30.300 0.083 0.000 1.047 46 R HN 0.497 nan 8.270 nan 0.000 0.470 47 I N 3.101 123.667 120.570 -0.007 0.000 2.542 47 I HA 0.165 4.335 4.170 -0.000 0.000 0.278 47 I C 0.091 176.112 176.117 -0.161 0.000 1.069 47 I CA -0.413 60.793 61.300 -0.158 0.000 1.100 47 I CB 1.094 38.864 38.000 -0.382 0.000 1.204 47 I HN 0.234 nan 8.210 nan 0.000 0.470 48 L N 7.003 128.182 121.223 -0.074 0.000 2.499 48 L HA 0.091 4.431 4.340 -0.000 0.000 0.281 48 L C -0.946 175.899 176.870 -0.040 0.000 1.234 48 L CA -1.000 53.831 54.840 -0.016 0.000 0.839 48 L CB 0.151 42.206 42.059 -0.005 0.000 1.104 48 L HN 0.394 nan 8.230 nan 0.000 0.500 49 P HA -0.051 nan 4.420 nan 0.000 0.250 49 P C 0.546 177.865 177.300 0.033 0.000 1.239 49 P CA 0.740 63.894 63.100 0.090 0.000 0.756 49 P CB 0.091 31.864 31.700 0.122 0.000 1.013 50 G N 0.020 108.814 108.800 -0.009 0.000 4.831 50 G HA2 0.141 4.101 3.960 -0.000 0.000 0.231 50 G HA3 0.141 4.101 3.960 -0.000 0.000 0.231 50 G C -0.949 173.932 174.900 -0.033 0.000 1.006 50 G CA -0.343 44.750 45.100 -0.012 0.000 0.792 50 G HN 0.014 nan 8.290 nan 0.000 0.546 51 D N 0.430 120.792 120.400 -0.063 0.000 2.269 51 D HA 0.417 5.057 4.640 -0.000 0.000 0.244 51 D C -0.030 176.234 176.300 -0.061 0.000 0.992 51 D CA -0.842 53.120 54.000 -0.064 0.000 0.894 51 D CB 2.233 42.980 40.800 -0.089 0.000 1.248 51 D HN 0.125 nan 8.370 nan 0.000 0.468 52 R N 0.900 121.373 120.500 -0.045 0.000 2.347 52 R HA 0.387 4.727 4.340 -0.000 0.000 0.304 52 R C -0.936 175.336 176.300 -0.047 0.000 1.072 52 R CA -0.222 55.853 56.100 -0.042 0.000 0.980 52 R CB -0.021 30.260 30.300 -0.032 0.000 0.986 52 R HN 0.333 nan 8.270 nan 0.000 0.448 53 V N 1.357 121.238 119.914 -0.055 0.000 3.078 53 V HA 0.649 4.769 4.120 -0.000 0.000 0.311 53 V C -0.732 175.326 176.094 -0.060 0.000 1.138 53 V CA -1.181 61.088 62.300 -0.052 0.000 1.007 53 V CB 2.154 33.929 31.823 -0.080 0.000 1.045 53 V HN 0.385 nan 8.190 nan 0.000 0.432 54 V N 2.175 122.063 119.914 -0.043 0.000 2.481 54 V HA 0.656 4.776 4.120 -0.000 0.000 0.286 54 V C -0.124 175.937 176.094 -0.055 0.000 1.042 54 V CA -0.239 62.007 62.300 -0.090 0.000 0.928 54 V CB 1.694 33.412 31.823 -0.174 0.000 0.986 54 V HN 0.790 nan 8.190 nan 0.000 0.462 55 V N 3.898 123.769 119.914 -0.072 0.000 2.769 55 V HA 0.475 4.595 4.120 -0.000 0.000 0.312 55 V C -0.315 175.743 176.094 -0.060 0.000 1.061 55 V CA -0.824 61.437 62.300 -0.065 0.000 0.931 55 V CB 2.039 33.829 31.823 -0.056 0.000 1.010 55 V HN 0.883 nan 8.190 nan 0.000 0.433 56 E N 3.204 123.364 120.200 -0.066 0.000 2.092 56 E HA 0.581 4.931 4.350 -0.000 0.000 0.271 56 E C -1.286 175.291 176.600 -0.039 0.000 0.919 56 E CA -0.288 56.083 56.400 -0.048 0.000 0.760 56 E CB 1.206 30.877 29.700 -0.048 0.000 1.106 56 E HN 0.550 nan 8.360 nan 0.000 0.408 57 I N 3.205 123.759 120.570 -0.027 0.000 2.389 57 I HA 0.219 4.389 4.170 -0.000 0.000 0.288 57 I C -0.159 175.951 176.117 -0.012 0.000 0.999 57 I CA -0.716 60.578 61.300 -0.011 0.000 1.129 57 I CB 2.040 40.033 38.000 -0.012 0.000 1.288 57 I HN 0.331 nan 8.210 nan 0.000 0.444 58 T N 8.112 122.674 114.554 0.014 0.000 2.761 58 T HA 0.138 4.488 4.350 -0.000 0.000 0.296 58 T C -1.271 173.421 174.700 -0.014 0.000 0.934 58 T CA -1.100 60.996 62.100 -0.006 0.000 1.091 58 T CB 1.091 70.011 68.868 0.087 0.000 0.896 58 T HN 0.478 nan 8.240 nan 0.000 0.515 59 P HA -0.214 nan 4.420 nan 0.000 0.217 59 P C 1.113 178.433 177.300 0.034 0.000 1.148 59 P CA 1.468 64.529 63.100 -0.066 0.000 0.828 59 P CB 0.006 31.622 31.700 -0.141 0.000 0.783 60 Y N -0.021 120.287 120.300 0.014 0.000 2.173 60 Y HA -0.190 4.360 4.550 -0.000 0.000 0.282 60 Y C 0.976 176.887 175.900 0.017 0.000 1.192 60 Y CA 0.787 58.896 58.100 0.015 0.000 1.176 60 Y CB -0.143 38.328 38.460 0.018 0.000 0.969 60 Y HN 0.051 nan 8.280 nan 0.000 0.519 61 D N -1.849 118.662 120.400 0.186 0.000 2.381 61 D HA 0.125 4.765 4.640 -0.000 0.000 0.245 61 D C -2.109 174.239 176.300 0.080 0.000 1.297 61 D CA -1.912 52.156 54.000 0.113 0.000 0.931 61 D CB 0.994 41.857 40.800 0.106 0.000 1.334 61 D HN -0.109 nan 8.370 nan 0.000 0.535 62 P HA -0.120 nan 4.420 nan 0.000 0.218 62 P C 1.304 178.627 177.300 0.038 0.000 1.149 62 P CA 0.805 63.926 63.100 0.036 0.000 0.817 62 P CB 0.278 31.993 31.700 0.025 0.000 0.785 63 T N -0.317 114.263 114.554 0.044 0.000 2.918 63 T HA -0.090 4.260 4.350 -0.000 0.000 0.271 63 T C 1.051 175.784 174.700 0.055 0.000 1.104 63 T CA 1.047 63.173 62.100 0.043 0.000 1.114 63 T CB -0.185 68.707 68.868 0.041 0.000 0.855 63 T HN 0.240 nan 8.240 nan 0.000 0.518 64 R N -0.342 120.198 120.500 0.067 0.000 2.854 64 R HA 0.670 5.010 4.340 -0.000 0.000 0.271 64 R C -0.337 176.006 176.300 0.072 0.000 0.994 64 R CA -0.752 55.403 56.100 0.091 0.000 0.945 64 R CB 2.345 32.722 30.300 0.128 0.000 1.194 64 R HN 0.215 nan 8.270 nan 0.000 0.476 65 G N 0.762 109.597 108.800 0.058 0.000 2.703 65 G HA2 0.371 4.331 3.960 -0.000 0.000 0.294 65 G HA3 0.371 4.331 3.960 -0.000 0.000 0.294 65 G C -1.674 173.118 174.900 -0.179 0.000 1.451 65 G CA -0.759 44.325 45.100 -0.026 0.000 0.869 65 G HN 0.416 nan 8.290 nan 0.000 0.516 66 R N 1.381 121.694 120.500 -0.311 0.000 2.460 66 R HA 0.560 4.900 4.340 -0.000 0.000 0.303 66 R C -0.419 175.704 176.300 -0.295 0.000 0.968 66 R CA -0.817 54.919 56.100 -0.608 0.000 0.889 66 R CB 1.019 30.928 30.300 -0.652 0.000 1.123 66 R HN 0.419 nan 8.270 nan 0.000 0.455 67 I N 5.731 126.152 120.570 -0.249 0.000 2.436 67 I HA -0.010 4.160 4.170 -0.000 0.000 0.289 67 I C 0.944 177.011 176.117 -0.082 0.000 1.083 67 I CA -0.221 61.008 61.300 -0.117 0.000 1.372 67 I CB 1.441 39.389 38.000 -0.087 0.000 1.408 67 I HN 0.585 nan 8.210 nan 0.000 0.516 68 V N 6.538 126.443 119.914 -0.015 0.000 2.398 68 V HA -0.081 4.039 4.120 -0.000 0.000 0.236 68 V C 0.169 176.311 176.094 0.080 0.000 1.054 68 V CA 0.548 62.874 62.300 0.043 0.000 1.060 68 V CB -0.446 31.462 31.823 0.142 0.000 0.707 68 V HN 0.452 nan 8.190 nan 0.000 0.480 69 Y N 2.964 123.218 120.300 -0.077 0.000 2.480 69 Y HA 0.318 4.868 4.550 -0.000 0.000 0.341 69 Y C 1.131 176.989 175.900 -0.071 0.000 1.031 69 Y CA -0.896 57.164 58.100 -0.067 0.000 1.295 69 Y CB -0.010 38.416 38.460 -0.056 0.000 1.162 69 Y HN 0.336 nan 8.280 nan 0.000 0.523 70 R N 3.673 124.180 120.500 0.011 0.000 2.291 70 R HA 0.377 4.717 4.340 -0.000 0.000 0.333 70 R C -0.412 175.896 176.300 0.013 0.000 1.082 70 R CA -0.771 55.322 56.100 -0.011 0.000 0.948 70 R CB -0.014 30.265 30.300 -0.034 0.000 1.009 70 R HN 0.598 nan 8.270 nan 0.000 0.460 71 K N 0.000 120.401 120.400 0.002 0.000 0.000 71 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 71 K CA 0.000 56.289 56.287 0.003 0.000 0.000 71 K CB 0.000 32.498 32.500 -0.003 0.000 0.000 71 K HN 0.000 nan 8.250 nan 0.000 0.000