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 2b9m_1_S DATA FIRST_RESID 2 DATA SEQUENCE PRSLKKGVFV DDHLLEKVLE LNAKGEKRLI KTWSRRSTIV PEMVGHTIAV DATA SEQUENCE YNGKQHVPVY ITENMVGHKL GEFAPTRTYR 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.314 177.300 0.024 0.000 1.155 2 P CA 0.000 63.112 63.100 0.020 0.000 0.800 2 P CB 0.000 31.708 31.700 0.013 0.000 0.726 3 R N 1.608 122.128 120.500 0.034 0.000 2.459 3 R HA 0.641 4.981 4.340 0.000 0.000 0.281 3 R C -0.188 176.135 176.300 0.040 0.000 1.050 3 R CA 0.212 56.336 56.100 0.041 0.000 1.055 3 R CB 1.148 31.483 30.300 0.059 0.000 1.045 3 R HN 0.223 nan 8.270 nan 0.000 0.495 4 S N 2.168 117.891 115.700 0.039 0.000 2.736 4 S HA 0.342 4.812 4.470 0.000 0.000 0.285 4 S C -0.143 174.482 174.600 0.041 0.000 1.163 4 S CA -0.937 57.285 58.200 0.036 0.000 1.025 4 S CB 0.796 64.012 63.200 0.027 0.000 1.030 4 S HN 0.566 nan 8.310 nan 0.000 0.486 5 L N 2.074 123.324 121.223 0.046 0.000 3.267 5 L HA 0.439 4.779 4.340 0.000 0.000 0.289 5 L C 0.358 177.256 176.870 0.047 0.000 1.260 5 L CA -0.823 54.050 54.840 0.054 0.000 1.034 5 L CB -0.532 41.570 42.059 0.072 0.000 1.413 5 L HN 0.804 nan 8.230 nan 0.000 0.594 6 K N 1.336 121.757 120.400 0.035 0.000 1.968 6 K HA -0.236 4.084 4.320 0.000 0.000 0.393 6 K C 0.131 176.749 176.600 0.030 0.000 1.775 6 K CA 1.672 57.976 56.287 0.028 0.000 0.654 6 K CB -0.785 31.728 32.500 0.022 0.000 1.066 6 K HN 0.359 nan 8.250 nan 0.000 0.701 7 K N 0.731 121.148 120.400 0.028 0.000 3.095 7 K HA 0.431 4.751 4.320 0.000 0.000 0.220 7 K C -0.097 176.524 176.600 0.036 0.000 1.216 7 K CA 0.146 56.449 56.287 0.028 0.000 1.167 7 K CB 1.077 33.590 32.500 0.021 0.000 1.199 7 K HN 0.687 nan 8.250 nan 0.000 0.458 8 G N 0.848 109.677 108.800 0.049 0.000 3.163 8 G HA2 0.083 4.043 3.960 0.000 0.000 0.266 8 G HA3 0.083 4.043 3.960 0.000 0.000 0.266 8 G C -0.928 174.032 174.900 0.100 0.000 3.692 8 G CA -0.785 44.355 45.100 0.068 0.000 0.490 8 G HN 0.083 nan 8.290 nan 0.000 0.318 9 V N 2.771 122.738 119.914 0.087 0.000 2.434 9 V HA 0.139 4.259 4.120 0.000 0.000 0.281 9 V C 0.481 176.658 176.094 0.139 0.000 1.005 9 V CA 0.098 62.458 62.300 0.101 0.000 1.089 9 V CB 0.117 31.975 31.823 0.060 0.000 0.978 9 V HN 0.560 nan 8.190 nan 0.000 0.474 10 F N 6.833 126.794 119.950 0.019 0.000 2.444 10 F HA 0.409 4.936 4.527 0.000 0.000 0.360 10 F C 0.321 176.133 175.800 0.020 0.000 1.106 10 F CA -0.430 57.579 58.000 0.015 0.000 1.170 10 F CB 0.893 39.901 39.000 0.013 0.000 1.113 10 F HN 0.273 nan 8.300 nan 0.000 0.521 11 V N 5.341 124.904 119.914 -0.584 0.000 2.239 11 V HA 0.122 4.242 4.120 0.000 0.000 0.267 11 V C -0.608 175.039 176.094 -0.746 0.000 1.056 11 V CA -1.104 60.914 62.300 -0.471 0.000 0.830 11 V CB 0.069 31.753 31.823 -0.232 0.000 1.090 11 V HN 0.609 nan 8.190 nan 0.000 0.459 12 D N 3.970 123.866 120.400 -0.840 0.000 3.061 12 D HA -0.119 4.521 4.640 0.000 0.000 0.226 12 D C 1.295 177.370 176.300 -0.376 0.000 1.168 12 D CA 0.708 54.335 54.000 -0.621 0.000 0.822 12 D CB 0.665 41.389 40.800 -0.128 0.000 1.152 12 D HN 0.753 nan 8.370 nan 0.000 0.555 13 D N 2.530 122.706 120.400 -0.374 0.000 2.239 13 D HA -0.296 4.344 4.640 0.000 0.000 0.202 13 D C 1.281 177.509 176.300 -0.121 0.000 0.993 13 D CA 1.445 55.311 54.000 -0.224 0.000 0.874 13 D CB -0.232 40.472 40.800 -0.160 0.000 0.922 13 D HN 0.525 nan 8.370 nan 0.000 0.464 14 H N 0.846 119.895 119.070 -0.035 0.000 2.260 14 H HA -0.167 4.389 4.556 0.000 0.000 0.288 14 H C 2.383 177.691 175.328 -0.033 0.000 1.094 14 H CA 2.003 58.044 56.048 -0.012 0.000 1.197 14 H CB -0.752 29.023 29.762 0.022 0.000 1.346 14 H HN 0.465 nan 8.280 nan 0.000 0.486 15 L N -1.386 119.891 121.223 0.091 0.000 2.270 15 L HA 0.092 4.432 4.340 0.000 0.000 0.210 15 L C 2.485 179.328 176.870 -0.044 0.000 1.104 15 L CA 0.671 55.514 54.840 0.004 0.000 0.804 15 L CB -0.562 41.493 42.059 -0.007 0.000 0.937 15 L HN 0.002 nan 8.230 nan 0.000 0.450 16 L N 1.553 122.739 121.223 -0.063 0.000 2.131 16 L HA -0.199 4.141 4.340 0.000 0.000 0.210 16 L C 2.635 179.470 176.870 -0.058 0.000 1.092 16 L CA 2.237 57.029 54.840 -0.079 0.000 0.759 16 L CB -0.523 41.462 42.059 -0.123 0.000 0.903 16 L HN 0.682 nan 8.230 nan 0.000 0.435 17 E N -1.785 118.389 120.200 -0.044 0.000 2.340 17 E HA -0.177 4.173 4.350 0.000 0.000 0.194 17 E C 2.017 178.597 176.600 -0.034 0.000 0.996 17 E CA 0.408 56.789 56.400 -0.031 0.000 0.869 17 E CB -0.206 29.484 29.700 -0.016 0.000 0.835 17 E HN 0.271 nan 8.360 nan 0.000 0.493 18 K N 0.677 121.054 120.400 -0.038 0.000 2.288 18 K HA 0.015 4.335 4.320 0.000 0.000 0.201 18 K C 1.796 178.331 176.600 -0.110 0.000 1.048 18 K CA 0.583 56.835 56.287 -0.059 0.000 0.956 18 K CB 0.220 32.689 32.500 -0.052 0.000 0.746 18 K HN 0.132 nan 8.250 nan 0.000 0.461 19 V N 0.599 120.442 119.914 -0.118 0.000 2.500 19 V HA -0.078 4.042 4.120 0.000 0.000 0.243 19 V C 1.692 177.734 176.094 -0.085 0.000 1.039 19 V CA 1.208 63.407 62.300 -0.168 0.000 1.053 19 V CB -0.108 31.628 31.823 -0.144 0.000 0.695 19 V HN 0.387 nan 8.190 nan 0.000 0.463 20 L N -0.695 120.499 121.223 -0.048 0.000 2.201 20 L HA 0.036 4.376 4.340 0.000 0.000 0.212 20 L C 2.032 178.889 176.870 -0.021 0.000 1.105 20 L CA 1.950 56.776 54.840 -0.022 0.000 0.775 20 L CB -1.089 40.959 42.059 -0.018 0.000 0.913 20 L HN 0.321 nan 8.230 nan 0.000 0.440 21 E N 0.164 120.345 120.200 -0.033 0.000 2.318 21 E HA 0.113 4.463 4.350 0.000 0.000 0.193 21 E C 1.772 178.353 176.600 -0.032 0.000 0.998 21 E CA 0.390 56.774 56.400 -0.027 0.000 0.859 21 E CB 0.015 29.699 29.700 -0.026 0.000 0.812 21 E HN 0.508 nan 8.360 nan 0.000 0.492 22 L N 1.368 122.559 121.223 -0.054 0.000 2.653 22 L HA 0.112 4.452 4.340 0.000 0.000 0.231 22 L C 1.710 178.572 176.870 -0.015 0.000 1.153 22 L CA -0.146 54.661 54.840 -0.056 0.000 0.933 22 L CB 0.038 42.028 42.059 -0.114 0.000 1.175 22 L HN 0.093 nan 8.230 nan 0.000 0.473 23 N N 0.436 119.137 118.700 0.003 0.000 2.405 23 N HA 0.014 4.754 4.740 0.000 0.000 0.175 23 N C 1.703 177.228 175.510 0.024 0.000 1.051 23 N CA 0.932 54.005 53.050 0.040 0.000 0.899 23 N CB 0.560 39.069 38.487 0.037 0.000 1.000 23 N HN 0.320 nan 8.380 nan 0.000 0.451 24 A N 0.964 123.789 122.820 0.009 0.000 1.898 24 A HA -0.020 4.300 4.320 0.000 0.000 0.214 24 A C 1.634 179.221 177.584 0.006 0.000 1.183 24 A CA 1.013 53.053 52.037 0.005 0.000 0.622 24 A CB -0.129 18.870 19.000 -0.000 0.000 0.824 24 A HN 0.188 nan 8.150 nan 0.000 0.444 25 K N 0.040 120.442 120.400 0.004 0.000 2.589 25 K HA 0.369 4.689 4.320 0.000 0.000 0.204 25 K C 1.211 177.817 176.600 0.010 0.000 1.029 25 K CA 0.579 56.868 56.287 0.003 0.000 1.177 25 K CB -0.274 32.224 32.500 -0.003 0.000 0.902 25 K HN 0.579 nan 8.250 nan 0.000 0.501 26 G N 0.744 109.554 108.800 0.018 0.000 4.766 26 G HA2 -0.356 3.604 3.960 0.000 0.000 0.314 26 G HA3 -0.356 3.604 3.960 0.000 0.000 0.314 26 G C 0.110 175.040 174.900 0.050 0.000 1.427 26 G CA 0.485 45.600 45.100 0.025 0.000 1.024 26 G HN 0.407 nan 8.290 nan 0.000 0.754 27 E N -1.185 119.039 120.200 0.041 0.000 2.421 27 E HA 0.678 5.028 4.350 0.000 0.000 0.265 27 E C 0.187 176.796 176.600 0.015 0.000 0.990 27 E CA -0.701 55.734 56.400 0.058 0.000 0.874 27 E CB 2.119 31.864 29.700 0.076 0.000 1.646 27 E HN 0.376 nan 8.360 nan 0.000 0.451 28 K N 0.118 120.519 120.400 0.001 0.000 2.071 28 K HA 0.507 4.827 4.320 0.000 0.000 0.308 28 K C -0.910 175.673 176.600 -0.029 0.000 0.953 28 K CA -0.444 55.831 56.287 -0.020 0.000 0.746 28 K CB 1.359 33.837 32.500 -0.036 0.000 3.469 28 K HN 0.175 nan 8.250 nan 0.000 1.213 29 R N 1.141 121.614 120.500 -0.045 0.000 2.695 29 R HA 0.391 4.731 4.340 0.000 0.000 0.288 29 R C -1.636 174.621 176.300 -0.071 0.000 1.344 29 R CA -0.344 55.722 56.100 -0.055 0.000 1.005 29 R CB 1.058 31.334 30.300 -0.041 0.000 1.233 29 R HN 0.528 nan 8.270 nan 0.000 0.442 30 L N 2.889 124.057 121.223 -0.092 0.000 0.591 30 L HA -0.208 4.132 4.340 0.000 0.000 0.356 30 L C -1.483 175.318 176.870 -0.116 0.000 1.004 30 L CA 0.308 55.085 54.840 -0.106 0.000 1.223 30 L CB 0.185 42.187 42.059 -0.095 0.000 0.054 30 L HN 0.569 nan 8.230 nan 0.000 0.096 31 I N 3.443 123.932 120.570 -0.135 0.000 2.571 31 I HA 0.244 4.414 4.170 0.000 0.000 0.286 31 I C -0.395 175.611 176.117 -0.185 0.000 1.134 31 I CA -0.438 60.776 61.300 -0.144 0.000 1.052 31 I CB 1.892 39.811 38.000 -0.136 0.000 1.237 31 I HN 0.498 nan 8.210 nan 0.000 0.435 32 K N 4.180 124.426 120.400 -0.256 0.000 2.219 32 K HA 0.484 4.804 4.320 0.000 0.000 0.280 32 K C -0.409 176.009 176.600 -0.303 0.000 1.104 32 K CA -0.317 55.694 56.287 -0.461 0.000 0.925 32 K CB 0.171 32.156 32.500 -0.857 0.000 1.261 32 K HN 0.396 nan 8.250 nan 0.000 0.445 33 T N 2.661 117.109 114.554 -0.176 0.000 2.795 33 T HA 0.127 4.477 4.350 0.000 0.000 0.282 33 T C 0.053 174.769 174.700 0.027 0.000 0.980 33 T CA -0.744 61.344 62.100 -0.020 0.000 1.012 33 T CB 0.753 69.629 68.868 0.013 0.000 0.936 33 T HN 0.612 nan 8.240 nan 0.000 0.457 34 W N 1.812 123.138 121.300 0.042 0.000 2.580 34 W HA 0.122 4.782 4.660 0.000 0.000 0.287 34 W C 1.451 178.018 176.519 0.079 0.000 1.175 34 W CA 0.057 57.429 57.345 0.046 0.000 1.409 34 W CB -0.079 29.336 29.460 -0.075 0.000 1.101 34 W HN 0.433 nan 8.180 nan 0.000 0.558 35 S N 2.045 117.930 115.700 0.308 0.000 2.503 35 S HA 0.028 4.498 4.470 0.000 0.000 0.317 35 S C 1.065 175.789 174.600 0.207 0.000 1.162 35 S CA -0.132 58.231 58.200 0.271 0.000 1.124 35 S CB -0.214 63.203 63.200 0.360 0.000 1.207 35 S HN 0.257 nan 8.310 nan 0.000 0.538 36 R N 3.988 124.603 120.500 0.191 0.000 2.507 36 R HA 0.274 4.614 4.340 0.000 0.000 0.298 36 R C 0.657 177.048 176.300 0.151 0.000 0.999 36 R CA -0.507 55.687 56.100 0.157 0.000 1.082 36 R CB 0.071 30.463 30.300 0.154 0.000 1.246 36 R HN 0.333 nan 8.270 nan 0.000 0.553 37 R N 1.093 121.689 120.500 0.161 0.000 2.323 37 R HA 0.053 4.393 4.340 0.000 0.000 0.198 37 R C 0.560 176.955 176.300 0.159 0.000 0.988 37 R CA 0.270 56.467 56.100 0.161 0.000 1.041 37 R CB 0.173 30.581 30.300 0.179 0.000 0.926 37 R HN 0.145 nan 8.270 nan 0.000 0.476 38 S N 1.022 116.795 115.700 0.122 0.000 2.545 38 S HA 0.134 4.604 4.470 0.000 0.000 0.275 38 S C -0.107 174.541 174.600 0.080 0.000 1.299 38 S CA -0.308 57.929 58.200 0.061 0.000 1.048 38 S CB 1.018 64.214 63.200 -0.006 0.000 0.938 38 S HN 0.077 nan 8.310 nan 0.000 0.496 39 T N 6.194 120.788 114.554 0.068 0.000 2.780 39 T HA 0.346 4.696 4.350 0.000 0.000 0.294 39 T C 0.378 175.103 174.700 0.041 0.000 0.949 39 T CA -0.307 61.842 62.100 0.083 0.000 1.074 39 T CB 0.062 68.982 68.868 0.086 0.000 0.910 39 T HN 0.608 nan 8.240 nan 0.000 0.501 40 I N 3.542 124.143 120.570 0.052 0.000 2.752 40 I HA 0.184 4.354 4.170 0.000 0.000 0.287 40 I C 0.571 176.680 176.117 -0.014 0.000 1.188 40 I CA -0.113 61.191 61.300 0.006 0.000 1.427 40 I CB 0.263 38.252 38.000 -0.017 0.000 1.365 40 I HN 0.358 nan 8.210 nan 0.000 0.585 41 V N 2.956 122.859 119.914 -0.018 0.000 2.914 41 V HA 0.419 4.539 4.120 0.000 0.000 0.314 41 V C -2.212 173.874 176.094 -0.015 0.000 1.084 41 V CA -1.889 60.399 62.300 -0.019 0.000 0.963 41 V CB 1.238 33.050 31.823 -0.019 0.000 1.025 41 V HN 0.463 nan 8.190 nan 0.000 0.432 42 P HA -0.203 nan 4.420 nan 0.000 0.218 42 P C 1.157 178.453 177.300 -0.008 0.000 1.147 42 P CA 1.834 64.924 63.100 -0.016 0.000 0.827 42 P CB 0.071 31.762 31.700 -0.013 0.000 0.778 43 E N -1.248 118.957 120.200 0.007 0.000 2.511 43 E HA -0.033 4.317 4.350 0.000 0.000 0.196 43 E C 1.199 177.851 176.600 0.086 0.000 1.066 43 E CA 0.634 57.053 56.400 0.032 0.000 0.871 43 E CB -0.586 29.133 29.700 0.031 0.000 0.863 43 E HN 0.384 nan 8.360 nan 0.000 0.520 44 M N 0.781 120.421 119.600 0.067 0.000 2.333 44 M HA 0.123 4.603 4.480 0.000 0.000 0.257 44 M C 0.111 176.378 176.300 -0.055 0.000 1.078 44 M CA -0.168 55.233 55.300 0.167 0.000 1.005 44 M CB 1.363 34.039 32.600 0.127 0.000 1.444 44 M HN -0.198 nan 8.290 nan 0.000 0.496 45 V N 2.269 122.119 119.914 -0.106 0.000 2.450 45 V HA 0.122 4.242 4.120 0.000 0.000 0.264 45 V C 1.184 177.154 176.094 -0.208 0.000 0.996 45 V CA 1.272 63.503 62.300 -0.114 0.000 1.138 45 V CB -1.034 30.748 31.823 -0.068 0.000 1.051 45 V HN 0.845 nan 8.190 nan 0.000 0.470 46 G N 3.207 111.916 108.800 -0.151 0.000 2.227 46 G HA2 -0.140 3.820 3.960 0.000 0.000 0.168 46 G HA3 -0.140 3.820 3.960 0.000 0.000 0.168 46 G C 0.083 174.802 174.900 -0.303 0.000 1.006 46 G CA -0.468 44.582 45.100 -0.083 0.000 0.684 46 G HN 0.639 nan 8.290 nan 0.000 0.489 47 H N 0.850 119.829 119.070 -0.151 0.000 2.546 47 H HA 0.592 5.148 4.556 -0.000 0.000 0.365 47 H C -0.054 175.060 175.328 -0.357 0.000 1.220 47 H CA 0.840 56.745 56.048 -0.239 0.000 1.386 47 H CB 1.000 30.673 29.762 -0.149 0.000 1.510 47 H HN 0.118 nan 8.280 nan 0.000 0.591 48 T N 2.782 117.229 114.554 -0.178 0.000 2.786 48 T HA 0.529 4.879 4.350 0.000 0.000 0.283 48 T C 0.465 175.091 174.700 -0.123 0.000 0.992 48 T CA -0.574 61.400 62.100 -0.210 0.000 0.954 48 T CB 0.350 69.069 68.868 -0.247 0.000 0.934 48 T HN 0.304 nan 8.240 nan 0.000 0.440 49 I N 2.230 122.740 120.570 -0.100 0.000 2.468 49 I HA 0.517 4.687 4.170 0.000 0.000 0.285 49 I C 0.254 176.336 176.117 -0.060 0.000 1.039 49 I CA -1.219 60.029 61.300 -0.087 0.000 1.074 49 I CB 1.707 39.663 38.000 -0.073 0.000 1.228 49 I HN 0.675 nan 8.210 nan 0.000 0.436 50 A N 6.954 129.724 122.820 -0.083 0.000 2.410 50 A HA 0.504 4.824 4.320 0.000 0.000 0.292 50 A C -0.004 177.631 177.584 0.085 0.000 1.232 50 A CA -0.245 51.776 52.037 -0.027 0.000 0.893 50 A CB -0.265 18.641 19.000 -0.157 0.000 1.131 50 A HN 0.491 nan 8.150 nan 0.000 0.530 51 V N 3.200 123.173 119.914 0.099 0.000 2.498 51 V HA 0.115 4.235 4.120 0.000 0.000 0.279 51 V C -0.119 176.010 176.094 0.058 0.000 1.048 51 V CA -0.445 61.911 62.300 0.094 0.000 0.967 51 V CB 0.550 32.431 31.823 0.095 0.000 0.988 51 V HN 0.700 nan 8.190 nan 0.000 0.473 52 Y N 3.866 124.051 120.300 -0.193 0.000 2.350 52 Y HA 0.267 4.817 4.550 0.000 0.000 0.340 52 Y C 1.241 177.047 175.900 -0.156 0.000 1.006 52 Y CA -0.643 57.216 58.100 -0.402 0.000 1.166 52 Y CB 0.915 39.002 38.460 -0.622 0.000 1.168 52 Y HN 0.739 nan 8.280 nan 0.000 0.502 53 N N 2.715 121.089 118.700 -0.544 0.000 2.446 53 N HA 0.149 4.889 4.740 0.000 0.000 0.179 53 N C 1.140 176.433 175.510 -0.362 0.000 1.054 53 N CA 0.662 53.507 53.050 -0.341 0.000 0.905 53 N CB 0.355 38.680 38.487 -0.271 0.000 0.973 53 N HN 0.946 nan 8.380 nan 0.000 0.448 54 G N 0.323 108.681 108.800 -0.737 0.000 2.255 54 G HA2 -0.232 3.728 3.960 0.000 0.000 0.196 54 G HA3 -0.232 3.728 3.960 0.000 0.000 0.196 54 G C 0.709 175.367 174.900 -0.403 0.000 0.998 54 G CA 0.380 45.268 45.100 -0.354 0.000 0.656 54 G HN 0.334 nan 8.290 nan 0.000 0.490 55 K N -1.160 118.834 120.400 -0.676 0.000 2.757 55 K HA 0.251 4.571 4.320 0.000 0.000 0.201 55 K C -0.046 176.360 176.600 -0.324 0.000 1.495 55 K CA 0.002 56.104 56.287 -0.309 0.000 1.090 55 K CB 0.268 32.677 32.500 -0.153 0.000 1.796 55 K HN 0.206 nan 8.250 nan 0.000 0.523 56 Q N 0.684 120.234 119.800 -0.416 0.000 2.248 56 Q HA 0.261 4.601 4.340 0.000 0.000 0.263 56 Q C -1.038 174.800 176.000 -0.269 0.000 1.007 56 Q CA -0.458 55.223 55.803 -0.204 0.000 0.877 56 Q CB 1.612 30.286 28.738 -0.107 0.000 1.315 56 Q HN 0.304 nan 8.270 nan 0.000 0.454 57 H N 0.926 119.992 119.070 -0.007 0.000 2.504 57 H HA 0.396 4.952 4.556 -0.000 0.000 0.322 57 H C -0.709 174.593 175.328 -0.043 0.000 1.055 57 H CA -0.331 55.703 56.048 -0.023 0.000 1.231 57 H CB 1.135 30.864 29.762 -0.055 0.000 1.417 57 H HN 0.276 nan 8.280 nan 0.000 0.472 58 V N 3.307 123.279 119.914 0.096 0.000 2.407 58 V HA 0.407 4.527 4.120 0.000 0.000 0.291 58 V C -2.674 173.448 176.094 0.047 0.000 1.018 58 V CA -2.365 59.967 62.300 0.052 0.000 0.842 58 V CB 1.765 33.605 31.823 0.028 0.000 0.996 58 V HN 0.511 nan 8.190 nan 0.000 0.426 59 P HA 0.257 nan 4.420 nan 0.000 0.271 59 P C -0.509 176.804 177.300 0.021 0.000 1.233 59 P CA 0.174 63.272 63.100 -0.002 0.000 0.764 59 P CB 1.452 33.138 31.700 -0.023 0.000 0.825 60 V N 5.458 125.381 119.914 0.015 0.000 2.495 60 V HA 0.250 4.370 4.120 0.000 0.000 0.298 60 V C -0.080 176.031 176.094 0.028 0.000 1.031 60 V CA -0.957 61.373 62.300 0.049 0.000 0.871 60 V CB 1.392 33.256 31.823 0.069 0.000 0.988 60 V HN 0.450 nan 8.190 nan 0.000 0.432 61 Y N 4.232 124.516 120.300 -0.026 0.000 2.335 61 Y HA 0.517 5.067 4.550 -0.000 0.000 0.331 61 Y C 0.006 175.852 175.900 -0.089 0.000 1.094 61 Y CA -0.223 57.851 58.100 -0.043 0.000 1.253 61 Y CB 1.277 39.725 38.460 -0.019 0.000 1.203 61 Y HN 0.636 nan 8.280 nan 0.000 0.508 62 I N 5.007 125.724 120.570 0.244 0.000 2.412 62 I HA 0.427 4.597 4.170 0.000 0.000 0.296 62 I C -1.051 175.154 176.117 0.146 0.000 0.987 62 I CA 0.082 61.410 61.300 0.047 0.000 1.180 62 I CB 1.579 39.504 38.000 -0.126 0.000 1.340 62 I HN 0.596 nan 8.210 nan 0.000 0.455 63 T N 5.445 120.031 114.554 0.053 0.000 3.109 63 T HA 0.339 4.689 4.350 0.000 0.000 0.311 63 T C 0.096 174.805 174.700 0.015 0.000 1.011 63 T CA -0.148 61.968 62.100 0.026 0.000 1.026 63 T CB 1.637 70.485 68.868 -0.033 0.000 1.047 63 T HN 0.766 nan 8.240 nan 0.000 0.448 64 E N 3.523 123.723 120.200 -0.001 0.000 3.858 64 E HA -0.411 3.939 4.350 0.000 0.000 0.304 64 E C 1.512 178.116 176.600 0.006 0.000 1.347 64 E CA 2.967 59.365 56.400 -0.002 0.000 1.913 64 E CB -1.258 28.441 29.700 -0.002 0.000 1.712 64 E HN 0.726 nan 8.360 nan 0.000 0.299 65 N N 1.427 120.146 118.700 0.032 0.000 2.216 65 N HA -0.157 4.583 4.740 0.000 0.000 0.183 65 N C 1.989 177.546 175.510 0.078 0.000 1.017 65 N CA 2.121 55.204 53.050 0.054 0.000 0.861 65 N CB -0.826 37.709 38.487 0.081 0.000 0.986 65 N HN 0.720 nan 8.380 nan 0.000 0.428 66 M N -0.567 119.125 119.600 0.153 0.000 2.704 66 M HA 0.236 4.716 4.480 0.000 0.000 0.215 66 M C 0.704 177.072 176.300 0.113 0.000 1.156 66 M CA 0.115 55.620 55.300 0.342 0.000 1.002 66 M CB 0.136 33.064 32.600 0.547 0.000 1.781 66 M HN -0.199 nan 8.290 nan 0.000 0.486 67 V N 1.432 121.288 119.914 -0.097 0.000 2.302 67 V HA -0.045 4.075 4.120 0.000 0.000 0.243 67 V C 2.352 178.319 176.094 -0.212 0.000 1.036 67 V CA 2.148 64.375 62.300 -0.122 0.000 1.020 67 V CB -0.895 30.880 31.823 -0.081 0.000 0.657 67 V HN 0.731 nan 8.190 nan 0.000 0.453 68 G N 0.353 108.921 108.800 -0.387 0.000 3.135 68 G HA2 -0.039 3.921 3.960 0.000 0.000 0.208 68 G HA3 -0.039 3.921 3.960 0.000 0.000 0.208 68 G C 0.373 175.125 174.900 -0.247 0.000 1.212 68 G CA 0.101 45.023 45.100 -0.297 0.000 0.928 68 G HN 0.584 nan 8.290 nan 0.000 0.500 69 H N -0.793 118.379 119.070 0.169 0.000 2.812 69 H HA 0.443 4.999 4.556 0.000 0.000 0.355 69 H C -0.180 175.287 175.328 0.233 0.000 1.207 69 H CA -0.862 55.304 56.048 0.197 0.000 1.217 69 H CB 1.108 31.013 29.762 0.238 0.000 1.874 69 H HN -0.023 nan 8.280 nan 0.000 0.581 70 K N 0.560 121.168 120.400 0.348 0.000 2.126 70 K HA 0.197 4.517 4.320 0.000 0.000 0.257 70 K C 1.428 178.249 176.600 0.367 0.000 1.007 70 K CA -0.481 55.966 56.287 0.266 0.000 0.928 70 K CB 1.212 33.822 32.500 0.184 0.000 1.013 70 K HN 0.315 nan 8.250 nan 0.000 0.473 71 L N 0.935 122.307 121.223 0.248 0.000 2.083 71 L HA -0.161 4.179 4.340 0.000 0.000 0.209 71 L C 2.224 179.278 176.870 0.308 0.000 1.083 71 L CA 1.668 56.647 54.840 0.232 0.000 0.752 71 L CB -0.508 41.626 42.059 0.126 0.000 0.899 71 L HN 0.950 nan 8.230 nan 0.000 0.433 72 G N -0.610 108.326 108.800 0.227 0.000 2.484 72 G HA2 -0.159 3.801 3.960 0.000 0.000 0.218 72 G HA3 -0.159 3.801 3.960 0.000 0.000 0.218 72 G C 1.294 176.272 174.900 0.131 0.000 1.130 72 G CA 0.139 45.339 45.100 0.165 0.000 0.784 72 G HN 0.467 nan 8.290 nan 0.000 0.543 73 E N -0.317 119.954 120.200 0.118 0.000 2.472 73 E HA -0.017 4.333 4.350 0.000 0.000 0.200 73 E C 0.588 176.999 176.600 -0.315 0.000 1.046 73 E CA 0.298 56.617 56.400 -0.136 0.000 0.871 73 E CB -0.110 29.422 29.700 -0.280 0.000 0.806 73 E HN 0.582 nan 8.360 nan 0.000 0.533 74 F N 0.416 120.388 119.950 0.036 0.000 2.647 74 F HA 0.341 4.868 4.527 -0.000 0.000 0.300 74 F C 0.453 176.267 175.800 0.024 0.000 1.106 74 F CA -0.429 57.593 58.000 0.036 0.000 1.313 74 F CB 0.908 39.943 39.000 0.058 0.000 1.007 74 F HN -0.168 nan 8.300 nan 0.000 0.536 75 A N 1.443 124.337 122.820 0.122 0.000 2.353 75 A HA 0.667 4.987 4.320 0.000 0.000 0.299 75 A C -2.595 174.999 177.584 0.016 0.000 1.089 75 A CA -1.508 50.569 52.037 0.068 0.000 0.736 75 A CB 0.669 19.705 19.000 0.061 0.000 1.195 75 A HN -0.081 nan 8.150 nan 0.000 0.447 76 P HA 0.242 nan 4.420 nan 0.000 0.271 76 P C 0.308 177.594 177.300 -0.024 0.000 1.216 76 P CA 0.208 63.303 63.100 -0.009 0.000 0.771 76 P CB 1.265 32.962 31.700 -0.004 0.000 0.864 77 T N 1.907 116.449 114.554 -0.021 0.000 3.045 77 T HA 0.110 4.460 4.350 0.000 0.000 0.239 77 T C 0.817 175.503 174.700 -0.024 0.000 1.008 77 T CA 0.537 62.619 62.100 -0.030 0.000 1.143 77 T CB 0.089 68.946 68.868 -0.019 0.000 0.894 77 T HN 0.358 nan 8.240 nan 0.000 0.451 78 R N 1.153 121.649 120.500 -0.005 0.000 2.758 78 R HA 0.632 4.972 4.340 0.000 0.000 0.265 78 R C -0.884 175.432 176.300 0.026 0.000 1.016 78 R CA -0.393 55.712 56.100 0.010 0.000 1.040 78 R CB 1.093 31.404 30.300 0.019 0.000 1.152 78 R HN -0.016 nan 8.270 nan 0.000 0.503 79 T N 1.739 116.315 114.554 0.038 0.000 3.060 79 T HA 0.164 4.514 4.350 0.000 0.000 0.367 79 T C -1.374 173.376 174.700 0.083 0.000 1.229 79 T CA -0.529 61.596 62.100 0.041 0.000 1.104 79 T CB -0.116 68.756 68.868 0.006 0.000 1.083 79 T HN 0.385 nan 8.240 nan 0.000 0.524 80 Y N 3.495 123.786 120.300 -0.015 0.000 2.320 80 Y HA 0.691 5.241 4.550 0.000 0.000 0.324 80 Y C 0.578 176.472 175.900 -0.011 0.000 1.190 80 Y CA -0.709 57.383 58.100 -0.012 0.000 1.215 80 Y CB 0.656 39.109 38.460 -0.012 0.000 1.221 80 Y HN 0.762 nan 8.280 nan 0.000 0.486 81 R N 0.000 119.971 120.500 -0.881 0.000 2.786 81 R HA 0.000 4.340 4.340 0.000 0.000 0.208 81 R CA 0.000 55.639 56.100 -0.767 0.000 0.921 81 R CB 0.000 29.849 30.300 -0.751 0.000 0.687 81 R HN 0.000 nan 8.270 nan 0.000 0.535