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 3oto_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 0.000 177.308 177.300 0.013 0.000 1.155 2 P CA 0.000 63.106 63.100 0.010 0.000 0.800 2 P CB 0.000 31.703 31.700 0.004 0.000 0.726 3 R N 0.028 120.539 120.500 0.018 0.000 3.080 3 R HA 0.959 5.299 4.340 0.000 0.000 0.248 3 R C -1.136 175.174 176.300 0.018 0.000 1.324 3 R CA -1.081 55.032 56.100 0.022 0.000 1.036 3 R CB 1.458 31.781 30.300 0.038 0.000 1.360 3 R HN 0.355 nan 8.270 nan 0.000 0.479 4 S N 0.176 115.889 115.700 0.021 0.000 2.194 4 S HA 0.209 4.679 4.470 0.000 0.000 0.249 4 S C -0.607 174.005 174.600 0.020 0.000 0.777 4 S CA -0.391 57.819 58.200 0.017 0.000 0.947 4 S CB 0.093 63.297 63.200 0.007 0.000 1.282 4 S HN 0.567 nan 8.310 nan 0.000 0.383 5 L N 3.559 124.800 121.223 0.030 0.000 2.228 5 L HA 0.625 4.965 4.340 0.000 0.000 0.196 5 L C 1.067 177.956 176.870 0.032 0.000 1.162 5 L CA -0.020 54.845 54.840 0.041 0.000 0.801 5 L CB -0.082 42.016 42.059 0.064 0.000 0.983 5 L HN 0.746 nan 8.230 nan 0.000 0.471 6 K N -0.967 119.453 120.400 0.034 0.000 6.089 6 K HA -0.047 4.273 4.320 0.000 0.000 0.816 6 K C -1.169 175.447 176.600 0.028 0.000 0.884 6 K CA -0.288 56.015 56.287 0.026 0.000 1.102 6 K CB -0.203 32.310 32.500 0.021 0.000 2.129 6 K HN 0.137 nan 8.250 nan 0.000 1.083 7 K N 0.932 121.347 120.400 0.024 0.000 3.006 7 K HA 0.369 4.689 4.320 0.000 0.000 0.262 7 K C -0.031 176.586 176.600 0.029 0.000 1.289 7 K CA 0.367 56.667 56.287 0.023 0.000 1.245 7 K CB 0.494 33.004 32.500 0.017 0.000 1.614 7 K HN 0.655 nan 8.250 nan 0.000 0.322 8 G N 0.892 109.716 108.800 0.039 0.000 3.583 8 G HA2 -0.013 3.947 3.960 0.000 0.000 0.233 8 G HA3 -0.013 3.947 3.960 0.000 0.000 0.233 8 G C -0.329 174.618 174.900 0.079 0.000 3.737 8 G CA -0.929 44.201 45.100 0.050 0.000 0.625 8 G HN 0.163 nan 8.290 nan 0.000 0.309 9 V N 0.207 120.164 119.914 0.070 0.000 3.099 9 V HA 0.166 4.286 4.120 0.000 0.000 0.283 9 V C 0.451 176.633 176.094 0.148 0.000 1.363 9 V CA 0.948 63.306 62.300 0.097 0.000 1.422 9 V CB 0.597 32.454 31.823 0.057 0.000 0.944 9 V HN 0.606 nan 8.190 nan 0.000 0.527 10 F N 3.640 123.595 119.950 0.009 0.000 2.556 10 F HA 0.739 5.266 4.527 -0.000 0.000 0.314 10 F C -0.671 175.138 175.800 0.015 0.000 1.106 10 F CA -0.480 57.526 58.000 0.010 0.000 0.911 10 F CB 1.808 40.815 39.000 0.013 0.000 1.190 10 F HN 0.249 nan 8.300 nan 0.000 0.448 11 V N 4.032 123.513 119.914 -0.721 0.000 2.851 11 V HA 0.229 4.349 4.120 0.000 0.000 0.307 11 V C -1.100 174.570 176.094 -0.706 0.000 1.129 11 V CA -0.964 61.059 62.300 -0.460 0.000 0.932 11 V CB 1.987 33.694 31.823 -0.193 0.000 1.024 11 V HN 0.662 nan 8.190 nan 0.000 0.426 12 D N 2.395 122.598 120.400 -0.329 0.000 2.414 12 D HA 0.261 4.901 4.640 0.000 0.000 0.242 12 D C 0.184 176.352 176.300 -0.219 0.000 1.129 12 D CA 0.216 54.090 54.000 -0.210 0.000 0.885 12 D CB 1.037 41.916 40.800 0.132 0.000 1.198 12 D HN 0.835 nan 8.370 nan 0.000 0.437 13 D N 0.594 120.805 120.400 -0.314 0.000 2.894 13 D HA 0.030 4.670 4.640 0.000 0.000 0.248 13 D C 0.558 176.702 176.300 -0.260 0.000 1.291 13 D CA -0.095 53.754 54.000 -0.252 0.000 0.840 13 D CB -0.009 40.657 40.800 -0.223 0.000 1.044 13 D HN 0.354 nan 8.370 nan 0.000 0.484 14 H N 0.329 119.392 119.070 -0.012 0.000 2.316 14 H HA 0.060 4.616 4.556 0.000 0.000 0.314 14 H C 1.746 177.067 175.328 -0.011 0.000 1.057 14 H CA 1.010 57.064 56.048 0.010 0.000 1.402 14 H CB 0.026 29.817 29.762 0.048 0.000 1.443 14 H HN 0.179 nan 8.280 nan 0.000 0.559 15 L N 0.519 121.816 121.223 0.123 0.000 2.240 15 L HA 0.008 4.348 4.340 0.000 0.000 0.211 15 L C 2.382 179.233 176.870 -0.033 0.000 1.106 15 L CA 0.763 55.617 54.840 0.023 0.000 0.793 15 L CB -1.536 40.523 42.059 -0.000 0.000 0.927 15 L HN 0.041 nan 8.230 nan 0.000 0.446 16 L N 1.809 123.007 121.223 -0.042 0.000 1.978 16 L HA -0.264 4.076 4.340 0.000 0.000 0.218 16 L C 2.557 179.389 176.870 -0.065 0.000 1.075 16 L CA 2.462 57.260 54.840 -0.071 0.000 0.767 16 L CB -0.909 41.095 42.059 -0.092 0.000 0.890 16 L HN 0.698 nan 8.230 nan 0.000 0.434 17 E N -1.705 118.464 120.200 -0.051 0.000 2.502 17 E HA -0.127 4.223 4.350 0.000 0.000 0.194 17 E C 1.260 177.842 176.600 -0.029 0.000 1.062 17 E CA 0.366 56.741 56.400 -0.040 0.000 0.867 17 E CB -0.050 29.628 29.700 -0.036 0.000 0.888 17 E HN 0.242 nan 8.360 nan 0.000 0.510 18 K N 0.577 120.959 120.400 -0.030 0.000 2.414 18 K HA 0.190 4.510 4.320 0.000 0.000 0.204 18 K C 0.602 177.169 176.600 -0.055 0.000 1.026 18 K CA -0.056 56.215 56.287 -0.026 0.000 1.108 18 K CB 1.103 33.601 32.500 -0.004 0.000 0.855 18 K HN 0.121 nan 8.250 nan 0.000 0.517 19 V N -0.059 119.805 119.914 -0.083 0.000 3.368 19 V HA 0.068 4.188 4.120 0.000 0.000 0.255 19 V C 0.905 176.930 176.094 -0.114 0.000 1.466 19 V CA 0.280 62.495 62.300 -0.141 0.000 1.095 19 V CB 0.193 31.865 31.823 -0.251 0.000 0.899 19 V HN 0.245 nan 8.190 nan 0.000 0.440 20 L N -0.096 121.080 121.223 -0.078 0.000 2.291 20 L HA 0.144 4.484 4.340 0.000 0.000 0.214 20 L C 1.945 178.801 176.870 -0.025 0.000 1.120 20 L CA 2.250 57.062 54.840 -0.047 0.000 0.799 20 L CB -1.197 40.836 42.059 -0.042 0.000 0.925 20 L HN 0.401 nan 8.230 nan 0.000 0.446 21 E N 0.117 120.302 120.200 -0.025 0.000 2.318 21 E HA 0.018 4.368 4.350 0.000 0.000 0.193 21 E C 2.076 178.674 176.600 -0.004 0.000 0.998 21 E CA 0.219 56.612 56.400 -0.012 0.000 0.859 21 E CB 0.009 29.702 29.700 -0.011 0.000 0.812 21 E HN 0.635 nan 8.360 nan 0.000 0.492 22 L N 0.875 122.092 121.223 -0.010 0.000 2.217 22 L HA -0.091 4.249 4.340 0.000 0.000 0.211 22 L C 1.980 178.877 176.870 0.043 0.000 1.107 22 L CA 0.380 55.225 54.840 0.009 0.000 0.783 22 L CB -0.403 41.652 42.059 -0.007 0.000 0.919 22 L HN 0.126 nan 8.230 nan 0.000 0.442 23 N N 1.067 119.791 118.700 0.039 0.000 2.142 23 N HA -0.076 4.664 4.740 0.000 0.000 0.186 23 N C 1.299 176.832 175.510 0.039 0.000 1.023 23 N CA 1.318 54.409 53.050 0.069 0.000 0.852 23 N CB -0.097 38.423 38.487 0.055 0.000 0.998 23 N HN 0.215 nan 8.380 nan 0.000 0.424 24 A N 0.915 123.747 122.820 0.020 0.000 3.019 24 A HA 0.227 4.547 4.320 0.000 0.000 0.262 24 A C 0.418 178.009 177.584 0.012 0.000 1.509 24 A CA -0.031 52.014 52.037 0.013 0.000 1.159 24 A CB -0.489 18.515 19.000 0.005 0.000 1.042 24 A HN 0.378 nan 8.150 nan 0.000 0.641 25 K N -3.193 117.217 120.400 0.017 0.000 2.541 25 K HA 0.364 4.684 4.320 0.000 0.000 0.151 25 K C 0.562 177.173 176.600 0.018 0.000 1.459 25 K CA 0.597 56.892 56.287 0.014 0.000 1.096 25 K CB -0.937 31.570 32.500 0.011 0.000 1.331 25 K HN 1.296 nan 8.250 nan 0.000 0.480 26 G N 1.913 110.727 108.800 0.024 0.000 2.539 26 G HA2 -0.260 3.700 3.960 0.000 0.000 0.230 26 G HA3 -0.260 3.700 3.960 0.000 0.000 0.230 26 G C 0.340 175.268 174.900 0.047 0.000 1.758 26 G CA 0.897 46.011 45.100 0.025 0.000 1.433 26 G HN 0.601 nan 8.290 nan 0.000 0.494 27 E N -1.598 118.638 120.200 0.061 0.000 1.833 27 E HA 0.220 4.570 4.350 0.000 0.000 0.220 27 E C 0.422 177.085 176.600 0.106 0.000 1.055 27 E CA 0.389 56.863 56.400 0.124 0.000 1.368 27 E CB 0.110 29.875 29.700 0.107 0.000 4.088 27 E HN 0.842 nan 8.360 nan 0.000 0.925 28 K N 0.187 120.624 120.400 0.061 0.000 1.399 28 K HA -0.103 4.217 4.320 0.000 0.000 0.763 28 K C -1.185 175.447 176.600 0.054 0.000 2.532 28 K CA 1.030 57.343 56.287 0.043 0.000 1.659 28 K CB -0.368 32.149 32.500 0.028 0.000 2.789 28 K HN 0.148 nan 8.250 nan 0.000 0.162 29 R N 0.622 121.142 120.500 0.032 0.000 2.599 29 R HA 0.674 5.013 4.340 0.000 0.000 0.295 29 R C -0.670 175.639 176.300 0.014 0.000 0.963 29 R CA -0.836 55.284 56.100 0.032 0.000 0.883 29 R CB 1.234 31.546 30.300 0.020 0.000 1.171 29 R HN 0.611 nan 8.270 nan 0.000 0.450 30 L N 2.094 123.328 121.223 0.018 0.000 0.809 30 L HA -0.213 4.127 4.340 0.000 0.000 0.364 30 L C -1.435 175.409 176.870 -0.043 0.000 1.004 30 L CA 0.318 55.150 54.840 -0.013 0.000 1.222 30 L CB 0.024 42.068 42.059 -0.025 0.000 0.271 30 L HN 0.728 nan 8.230 nan 0.000 0.176 31 I N 3.494 124.019 120.570 -0.076 0.000 2.802 31 I HA 0.401 4.571 4.170 0.000 0.000 0.298 31 I C -1.003 174.987 176.117 -0.211 0.000 1.176 31 I CA -1.029 60.201 61.300 -0.117 0.000 1.025 31 I CB 2.197 40.142 38.000 -0.092 0.000 1.243 31 I HN 0.416 nan 8.210 nan 0.000 0.424 32 K N 2.996 123.221 120.400 -0.290 0.000 2.449 32 K HA 0.600 4.920 4.320 0.000 0.000 0.257 32 K C -1.159 175.096 176.600 -0.575 0.000 0.989 32 K CA -0.380 55.578 56.287 -0.549 0.000 0.916 32 K CB 1.710 33.809 32.500 -0.669 0.000 1.136 32 K HN 0.429 nan 8.250 nan 0.000 0.439 33 T N 1.689 115.925 114.554 -0.529 0.000 3.109 33 T HA 0.177 4.527 4.350 0.000 0.000 0.311 33 T C 0.101 174.673 174.700 -0.213 0.000 1.011 33 T CA -0.753 61.146 62.100 -0.335 0.000 1.026 33 T CB 0.436 69.255 68.868 -0.081 0.000 1.047 33 T HN 0.534 nan 8.240 nan 0.000 0.448 34 W N 1.459 122.774 121.300 0.026 0.000 2.519 34 W HA 0.034 4.694 4.660 0.000 0.000 0.266 34 W C 1.461 178.022 176.519 0.070 0.000 1.253 34 W CA -0.192 57.203 57.345 0.083 0.000 1.274 34 W CB -0.106 29.339 29.460 -0.024 0.000 1.114 34 W HN 0.492 nan 8.180 nan 0.000 0.596 35 S N 1.530 117.371 115.700 0.236 0.000 2.506 35 S HA 0.030 4.500 4.470 0.000 0.000 0.291 35 S C 1.140 175.853 174.600 0.188 0.000 1.230 35 S CA 0.043 58.355 58.200 0.187 0.000 1.107 35 S CB 0.133 63.437 63.200 0.173 0.000 0.942 35 S HN 0.340 nan 8.310 nan 0.000 0.502 36 R N 3.928 124.541 120.500 0.189 0.000 2.476 36 R HA 0.244 4.584 4.340 0.000 0.000 0.276 36 R C 1.387 177.783 176.300 0.160 0.000 0.941 36 R CA -0.447 55.753 56.100 0.167 0.000 1.088 36 R CB -0.016 30.381 30.300 0.161 0.000 1.216 36 R HN 0.462 nan 8.270 nan 0.000 0.533 37 R N 1.804 122.411 120.500 0.178 0.000 2.404 37 R HA 0.085 4.425 4.340 0.000 0.000 0.236 37 R C -0.552 175.894 176.300 0.243 0.000 1.044 37 R CA 0.260 56.466 56.100 0.176 0.000 1.133 37 R CB -0.042 30.354 30.300 0.160 0.000 1.142 37 R HN 0.189 nan 8.270 nan 0.000 0.512 38 S N -0.092 115.740 115.700 0.219 0.000 2.451 38 S HA 0.334 4.804 4.470 0.000 0.000 0.301 38 S C -0.247 174.445 174.600 0.154 0.000 1.116 38 S CA -0.620 57.703 58.200 0.204 0.000 1.093 38 S CB 1.858 65.139 63.200 0.135 0.000 1.017 38 S HN 0.168 nan 8.310 nan 0.000 0.482 39 T N 3.876 118.518 114.554 0.147 0.000 2.940 39 T HA 0.188 4.538 4.350 0.000 0.000 0.309 39 T C 0.488 175.232 174.700 0.072 0.000 1.056 39 T CA -0.124 62.043 62.100 0.111 0.000 1.137 39 T CB -0.087 68.839 68.868 0.097 0.000 0.976 39 T HN 0.637 nan 8.240 nan 0.000 0.547 40 I N 4.016 124.633 120.570 0.079 0.000 2.421 40 I HA 0.137 4.307 4.170 0.000 0.000 0.291 40 I C 0.708 176.833 176.117 0.013 0.000 1.089 40 I CA -0.358 60.973 61.300 0.052 0.000 1.354 40 I CB 0.191 38.239 38.000 0.081 0.000 1.413 40 I HN 0.424 nan 8.210 nan 0.000 0.513 41 V N 5.201 125.114 119.914 -0.002 0.000 2.973 41 V HA 0.438 4.558 4.120 0.000 0.000 0.314 41 V C -1.889 174.198 176.094 -0.011 0.000 1.066 41 V CA -1.664 60.628 62.300 -0.013 0.000 1.021 41 V CB 0.753 32.562 31.823 -0.025 0.000 1.076 41 V HN 0.427 nan 8.190 nan 0.000 0.462 42 P HA -0.275 nan 4.420 nan 0.000 0.210 42 P C 1.693 179.000 177.300 0.011 0.000 1.151 42 P CA 2.419 65.514 63.100 -0.008 0.000 0.949 42 P CB -0.103 31.592 31.700 -0.009 0.000 0.786 43 E N -0.153 120.059 120.200 0.021 0.000 2.197 43 E HA -0.251 4.099 4.350 0.000 0.000 0.205 43 E C 1.753 178.449 176.600 0.160 0.000 1.029 43 E CA 1.676 58.117 56.400 0.068 0.000 0.828 43 E CB -1.522 28.199 29.700 0.035 0.000 0.737 43 E HN 0.379 nan 8.360 nan 0.000 0.464 44 M N 1.174 120.825 119.600 0.086 0.000 2.530 44 M HA -0.042 4.438 4.480 0.000 0.000 0.261 44 M C 0.627 177.078 176.300 0.252 0.000 1.067 44 M CA 0.400 55.781 55.300 0.135 0.000 1.071 44 M CB -0.311 32.296 32.600 0.010 0.000 1.405 44 M HN -0.160 nan 8.290 nan 0.000 0.478 45 V N 1.134 121.103 119.914 0.091 0.000 2.673 45 V HA 0.182 4.302 4.120 0.000 0.000 0.303 45 V C 1.428 177.395 176.094 -0.212 0.000 1.046 45 V CA 1.138 63.395 62.300 -0.071 0.000 1.126 45 V CB 0.433 32.208 31.823 -0.080 0.000 0.934 45 V HN 0.786 nan 8.190 nan 0.000 0.487 46 G N 2.637 111.249 108.800 -0.312 0.000 2.284 46 G HA2 -0.231 3.729 3.960 0.000 0.000 0.247 46 G HA3 -0.231 3.729 3.960 0.000 0.000 0.247 46 G C 0.476 175.193 174.900 -0.305 0.000 1.012 46 G CA 0.379 45.273 45.100 -0.343 0.000 0.618 46 G HN 0.748 nan 8.290 nan 0.000 0.521 47 H N 0.408 119.398 119.070 -0.134 0.000 1.924 47 H HA 0.489 5.045 4.556 0.000 0.000 0.287 47 H C 0.076 175.373 175.328 -0.052 0.000 1.786 47 H CA 1.233 57.245 56.048 -0.059 0.000 1.408 47 H CB 0.005 29.731 29.762 -0.061 0.000 1.741 47 H HN 0.229 nan 8.280 nan 0.000 0.601 48 T N 1.911 116.550 114.554 0.141 0.000 3.829 48 T HA 0.204 4.554 4.350 0.000 0.000 0.332 48 T C -0.403 174.314 174.700 0.029 0.000 0.845 48 T CA -0.537 61.616 62.100 0.088 0.000 1.010 48 T CB 0.520 69.480 68.868 0.153 0.000 1.051 48 T HN 0.219 nan 8.240 nan 0.000 0.465 49 I N 2.742 123.308 120.570 -0.006 0.000 2.359 49 I HA 0.630 4.800 4.170 0.000 0.000 0.294 49 I C 0.482 176.586 176.117 -0.022 0.000 0.987 49 I CA -0.809 60.473 61.300 -0.029 0.000 1.225 49 I CB 1.322 39.306 38.000 -0.026 0.000 1.366 49 I HN 0.717 nan 8.210 nan 0.000 0.466 50 A N 7.665 130.450 122.820 -0.059 0.000 2.511 50 A HA 0.599 4.919 4.320 0.000 0.000 0.340 50 A C 0.139 177.694 177.584 -0.049 0.000 1.396 50 A CA -0.462 51.552 52.037 -0.039 0.000 0.887 50 A CB 0.170 19.132 19.000 -0.063 0.000 1.145 50 A HN 0.456 nan 8.150 nan 0.000 0.497 51 V N 0.909 120.844 119.914 0.035 0.000 3.751 51 V HA 0.249 4.369 4.120 0.000 0.000 0.274 51 V C 0.120 176.336 176.094 0.203 0.000 0.960 51 V CA -0.361 61.984 62.300 0.076 0.000 0.960 51 V CB 0.105 32.001 31.823 0.123 0.000 1.244 51 V HN 0.709 nan 8.190 nan 0.000 0.417 52 Y N 1.146 121.502 120.300 0.093 0.000 2.468 52 Y HA 0.425 4.975 4.550 -0.000 0.000 0.342 52 Y C 0.710 176.678 175.900 0.113 0.000 1.021 52 Y CA -1.034 57.146 58.100 0.134 0.000 1.079 52 Y CB 1.691 40.373 38.460 0.369 0.000 1.226 52 Y HN 0.672 nan 8.280 nan 0.000 0.460 53 N N 0.999 119.455 118.700 -0.406 0.000 2.516 53 N HA 0.301 5.041 4.740 0.000 0.000 0.197 53 N C 0.864 176.165 175.510 -0.348 0.000 1.064 53 N CA 0.990 53.886 53.050 -0.258 0.000 0.866 53 N CB 0.933 39.315 38.487 -0.176 0.000 1.255 53 N HN 0.800 nan 8.380 nan 0.000 0.447 54 G N -0.345 107.974 108.800 -0.802 0.000 4.044 54 G HA2 -0.037 3.923 3.960 0.000 0.000 0.189 54 G HA3 -0.037 3.923 3.960 0.000 0.000 0.189 54 G C 0.787 175.448 174.900 -0.397 0.000 0.838 54 G CA 0.443 45.291 45.100 -0.420 0.000 0.876 54 G HN 0.425 nan 8.290 nan 0.000 0.419 55 K N -0.493 119.574 120.400 -0.555 0.000 2.638 55 K HA 0.383 4.703 4.320 0.000 0.000 0.207 55 K C 0.765 177.283 176.600 -0.135 0.000 1.429 55 K CA 0.070 56.254 56.287 -0.171 0.000 0.957 55 K CB 0.265 32.714 32.500 -0.085 0.000 1.733 55 K HN 0.189 nan 8.250 nan 0.000 0.474 56 Q N 0.114 119.780 119.800 -0.223 0.000 2.169 56 Q HA 0.186 4.526 4.340 0.000 0.000 0.234 56 Q C -1.037 174.852 176.000 -0.184 0.000 0.980 56 Q CA -0.822 54.909 55.803 -0.121 0.000 0.941 56 Q CB 0.996 29.708 28.738 -0.042 0.000 1.199 56 Q HN 0.341 nan 8.270 nan 0.000 0.496 57 H N 0.354 119.477 119.070 0.087 0.000 2.473 57 H HA 0.294 4.850 4.556 0.000 0.000 0.327 57 H C -0.806 174.527 175.328 0.008 0.000 1.105 57 H CA -0.355 55.724 56.048 0.052 0.000 1.280 57 H CB 1.366 31.134 29.762 0.011 0.000 1.450 57 H HN 0.390 nan 8.280 nan 0.000 0.492 58 V N 2.040 122.033 119.914 0.131 0.000 2.350 58 V HA 0.300 4.420 4.120 0.000 0.000 0.276 58 V C -2.423 173.712 176.094 0.067 0.000 1.028 58 V CA -2.359 59.987 62.300 0.078 0.000 0.860 58 V CB 1.229 33.093 31.823 0.068 0.000 0.990 58 V HN 0.545 nan 8.190 nan 0.000 0.453 59 P HA 0.164 nan 4.420 nan 0.000 0.267 59 P C -0.396 176.936 177.300 0.053 0.000 1.328 59 P CA 0.210 63.337 63.100 0.045 0.000 0.990 59 P CB 0.901 32.624 31.700 0.037 0.000 1.168 60 V N 5.897 125.837 119.914 0.044 0.000 2.266 60 V HA 0.092 4.212 4.120 0.000 0.000 0.271 60 V C -0.000 176.087 176.094 -0.011 0.000 1.032 60 V CA -0.917 61.389 62.300 0.010 0.000 0.806 60 V CB 0.157 31.980 31.823 -0.000 0.000 1.052 60 V HN 0.373 nan 8.190 nan 0.000 0.449 61 Y N 5.820 126.059 120.300 -0.102 0.000 2.680 61 Y HA 0.298 4.848 4.550 0.000 0.000 0.356 61 Y C 0.292 176.099 175.900 -0.156 0.000 1.122 61 Y CA -0.416 57.624 58.100 -0.099 0.000 1.509 61 Y CB 0.241 38.659 38.460 -0.071 0.000 1.245 61 Y HN 0.621 nan 8.280 nan 0.000 0.513 62 I N 7.155 127.428 120.570 -0.496 0.000 2.529 62 I HA 0.213 4.383 4.170 0.000 0.000 0.284 62 I C 0.246 176.000 176.117 -0.606 0.000 1.082 62 I CA 0.290 61.297 61.300 -0.489 0.000 1.406 62 I CB 0.589 38.416 38.000 -0.287 0.000 1.405 62 I HN 0.790 nan 8.210 nan 0.000 0.548 63 T N 1.989 116.296 114.554 -0.411 0.000 2.633 63 T HA 0.324 4.675 4.350 0.000 0.000 0.262 63 T C 0.668 175.272 174.700 -0.160 0.000 0.920 63 T CA -0.358 61.560 62.100 -0.304 0.000 1.062 63 T CB 1.247 69.991 68.868 -0.206 0.000 1.390 63 T HN 0.603 nan 8.240 nan 0.000 0.549 64 E N 1.600 121.740 120.200 -0.100 0.000 2.006 64 E HA -0.116 4.234 4.350 0.000 0.000 0.192 64 E C 1.392 177.969 176.600 -0.038 0.000 0.993 64 E CA 1.871 58.235 56.400 -0.060 0.000 0.808 64 E CB -0.772 28.904 29.700 -0.040 0.000 0.764 64 E HN 0.742 nan 8.360 nan 0.000 0.449 65 N N 0.410 119.102 118.700 -0.014 0.000 2.585 65 N HA -0.087 4.653 4.740 0.000 0.000 0.213 65 N C 0.257 175.806 175.510 0.066 0.000 1.385 65 N CA 0.452 53.515 53.050 0.022 0.000 0.871 65 N CB -0.330 38.183 38.487 0.044 0.000 1.154 65 N HN 0.324 nan 8.380 nan 0.000 0.474 66 M N -0.781 118.836 119.600 0.027 0.000 2.511 66 M HA 0.215 4.695 4.480 0.000 0.000 0.387 66 M C -0.838 175.485 176.300 0.038 0.000 1.112 66 M CA -0.224 55.149 55.300 0.122 0.000 0.921 66 M CB 1.358 33.945 32.600 -0.022 0.000 1.501 66 M HN -0.139 nan 8.290 nan 0.000 0.538 67 V N 0.326 120.188 119.914 -0.087 0.000 2.427 67 V HA 0.747 4.867 4.120 0.000 0.000 0.286 67 V C 0.993 176.944 176.094 -0.239 0.000 1.034 67 V CA 0.308 62.543 62.300 -0.109 0.000 0.893 67 V CB 1.198 32.978 31.823 -0.071 0.000 0.982 67 V HN 0.738 nan 8.190 nan 0.000 0.452 68 G N 3.181 111.882 108.800 -0.166 0.000 2.278 68 G HA2 -0.163 3.797 3.960 0.000 0.000 0.210 68 G HA3 -0.163 3.797 3.960 0.000 0.000 0.210 68 G C 0.116 174.967 174.900 -0.082 0.000 1.000 68 G CA 0.189 45.193 45.100 -0.161 0.000 0.635 68 G HN 0.745 nan 8.290 nan 0.000 0.495 69 H N 0.097 119.218 119.070 0.084 0.000 2.816 69 H HA 0.770 5.326 4.556 0.000 0.000 0.250 69 H C -0.031 175.349 175.328 0.087 0.000 1.562 69 H CA -0.289 55.800 56.048 0.068 0.000 1.630 69 H CB 0.542 30.340 29.762 0.060 0.000 1.618 69 H HN 0.077 nan 8.280 nan 0.000 0.912 70 K N 0.323 120.855 120.400 0.221 0.000 2.259 70 K HA 0.231 4.551 4.320 0.000 0.000 0.249 70 K C 0.641 177.365 176.600 0.206 0.000 0.942 70 K CA -0.377 56.008 56.287 0.164 0.000 0.816 70 K CB 1.358 33.916 32.500 0.097 0.000 1.155 70 K HN 0.383 nan 8.250 nan 0.000 0.428 71 L N 0.521 121.877 121.223 0.222 0.000 2.137 71 L HA -0.185 4.155 4.340 0.000 0.000 0.213 71 L C 1.802 178.837 176.870 0.274 0.000 1.085 71 L CA 1.896 56.899 54.840 0.272 0.000 0.760 71 L CB -0.446 41.720 42.059 0.178 0.000 0.893 71 L HN 0.902 nan 8.230 nan 0.000 0.434 72 G N -0.678 108.209 108.800 0.143 0.000 2.623 72 G HA2 -0.115 3.845 3.960 0.000 0.000 0.214 72 G HA3 -0.115 3.845 3.960 0.000 0.000 0.214 72 G C 1.292 176.174 174.900 -0.030 0.000 1.138 72 G CA -0.067 45.083 45.100 0.083 0.000 0.794 72 G HN 0.429 nan 8.290 nan 0.000 0.535 73 E N -0.310 119.767 120.200 -0.205 0.000 2.472 73 E HA -0.036 4.314 4.350 0.000 0.000 0.200 73 E C 0.819 177.047 176.600 -0.621 0.000 1.046 73 E CA 0.429 56.547 56.400 -0.470 0.000 0.871 73 E CB -0.134 29.165 29.700 -0.668 0.000 0.806 73 E HN 0.660 nan 8.360 nan 0.000 0.533 74 F N -0.468 119.493 119.950 0.018 0.000 2.682 74 F HA 0.308 4.835 4.527 -0.000 0.000 0.308 74 F C 0.879 176.691 175.800 0.019 0.000 1.093 74 F CA -0.440 57.572 58.000 0.020 0.000 1.244 74 F CB 0.776 39.795 39.000 0.032 0.000 1.052 74 F HN -0.175 nan 8.300 nan 0.000 0.573 75 A N 2.722 125.621 122.820 0.132 0.000 2.838 75 A HA 0.440 4.760 4.320 0.000 0.000 0.337 75 A C -2.399 175.199 177.584 0.024 0.000 1.383 75 A CA -1.534 50.551 52.037 0.080 0.000 0.985 75 A CB -0.725 18.327 19.000 0.085 0.000 1.157 75 A HN -0.115 nan 8.150 nan 0.000 0.497 76 P HA 0.017 nan 4.420 nan 0.000 0.265 76 P C 1.152 178.444 177.300 -0.012 0.000 1.222 76 P CA 0.456 63.555 63.100 -0.003 0.000 0.767 76 P CB 0.775 32.480 31.700 0.009 0.000 0.801 77 T N 2.945 117.489 114.554 -0.016 0.000 2.571 77 T HA -0.120 4.230 4.350 0.000 0.000 0.255 77 T C 0.905 175.593 174.700 -0.020 0.000 1.100 77 T CA 0.470 62.556 62.100 -0.024 0.000 1.199 77 T CB -0.555 68.307 68.868 -0.011 0.000 0.870 77 T HN 0.490 nan 8.240 nan 0.000 0.399 78 R N 1.825 122.323 120.500 -0.002 0.000 2.441 78 R HA 0.523 4.863 4.340 0.000 0.000 0.284 78 R C -0.751 175.569 176.300 0.034 0.000 1.070 78 R CA -0.550 55.558 56.100 0.013 0.000 1.047 78 R CB 0.148 30.464 30.300 0.025 0.000 1.016 78 R HN 0.140 nan 8.270 nan 0.000 0.477 79 T N 2.327 116.902 114.554 0.034 0.000 2.856 79 T HA 0.167 4.517 4.350 0.000 0.000 0.292 79 T C -1.059 173.702 174.700 0.101 0.000 0.980 79 T CA -0.185 61.944 62.100 0.049 0.000 1.091 79 T CB 0.413 69.287 68.868 0.011 0.000 0.936 79 T HN 0.528 nan 8.240 nan 0.000 0.503 80 Y N 2.574 122.867 120.300 -0.011 0.000 2.425 80 Y HA 0.520 5.070 4.550 0.000 0.000 0.344 80 Y C 0.680 176.576 175.900 -0.007 0.000 0.969 80 Y CA -1.250 56.844 58.100 -0.009 0.000 1.052 80 Y CB 0.985 39.440 38.460 -0.010 0.000 1.215 80 Y HN 0.684 nan 8.280 nan 0.000 0.451 81 R N 0.000 119.965 120.500 -0.892 0.000 2.786 81 R HA 0.000 4.340 4.340 0.000 0.000 0.208 81 R CA 0.000 55.739 56.100 -0.602 0.000 0.921 81 R CB 0.000 29.812 30.300 -0.814 0.000 0.687 81 R HN 0.000 nan 8.270 nan 0.000 0.535