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 1t2i_1_A DATA FIRST_RESID 1 DATA SEQUENCE DVSGTVcLSA LPPEATDTLN LIASDGPFPY SQDGVVFQNR ESVLPTQSYG DATA SEQUENCE YYHEYTVITP GARTRGTRRI ITGEAWQEDY YTGDHYATFS LIDQTc 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.345 176.300 0.075 0.000 2.045 1 D CA 0.000 54.029 54.000 0.048 0.000 0.868 1 D CB 0.000 40.827 40.800 0.046 0.000 0.688 2 V N 2.382 122.351 119.914 0.091 0.000 2.686 2 V HA 0.164 4.283 4.120 -0.002 0.000 0.295 2 V C 1.582 177.751 176.094 0.124 0.000 1.055 2 V CA 0.106 62.492 62.300 0.143 0.000 1.050 2 V CB 1.469 33.410 31.823 0.196 0.000 0.984 2 V HN 0.659 nan 8.190 nan 0.000 0.482 3 S N 2.410 118.189 115.700 0.131 0.000 2.382 3 S HA 0.164 4.632 4.470 -0.002 0.000 0.228 3 S C 0.774 175.426 174.600 0.085 0.000 1.027 3 S CA 1.153 59.410 58.200 0.094 0.000 0.991 3 S CB -0.057 63.195 63.200 0.087 0.000 0.823 3 S HN 1.268 nan 8.310 nan 0.000 0.469 4 G N -0.755 108.107 108.800 0.104 0.000 2.317 4 G HA2 0.382 4.341 3.960 -0.002 0.000 0.293 4 G HA3 0.382 4.341 3.960 -0.002 0.000 0.293 4 G C -1.631 173.325 174.900 0.092 0.000 1.287 4 G CA -0.778 44.372 45.100 0.083 0.000 0.850 4 G HN -0.019 nan 8.290 nan 0.000 0.515 5 T N 0.281 114.873 114.554 0.063 0.000 2.791 5 T HA 0.577 4.926 4.350 -0.002 0.000 0.288 5 T C -0.595 174.122 174.700 0.028 0.000 0.999 5 T CA -0.291 61.837 62.100 0.047 0.000 0.952 5 T CB 1.439 70.326 68.868 0.031 0.000 0.938 5 T HN 1.012 nan 8.240 nan 0.000 0.444 6 V N 3.766 123.693 119.914 0.023 0.000 2.472 6 V HA 0.382 4.500 4.120 -0.002 0.000 0.290 6 V C 0.197 176.270 176.094 -0.034 0.000 1.037 6 V CA -0.718 61.579 62.300 -0.006 0.000 0.908 6 V CB 0.728 32.545 31.823 -0.010 0.000 0.985 6 V HN 1.083 nan 8.190 nan 0.000 0.454 7 c N 6.511 125.086 118.600 -0.042 0.000 2.653 7 c HA 0.086 4.654 4.570 -0.002 0.000 0.421 7 c C 1.755 175.797 174.090 -0.082 0.000 1.334 7 c CA -0.154 56.144 56.329 -0.053 0.000 1.885 7 c CB 0.172 42.655 42.510 -0.044 0.000 2.645 7 c HN 1.003 nan 8.230 nan 0.000 0.601 8 L N 4.455 125.629 121.223 -0.082 0.000 2.079 8 L HA -0.132 4.207 4.340 -0.002 0.000 0.210 8 L C 2.592 179.401 176.870 -0.100 0.000 1.081 8 L CA 2.618 57.398 54.840 -0.100 0.000 0.752 8 L CB -0.680 41.330 42.059 -0.082 0.000 0.896 8 L HN 0.870 nan 8.230 nan 0.000 0.433 9 S N -1.129 114.526 115.700 -0.075 0.000 2.474 9 S HA -0.007 4.462 4.470 -0.002 0.000 0.235 9 S C 1.858 176.414 174.600 -0.074 0.000 0.997 9 S CA 0.591 58.752 58.200 -0.066 0.000 0.949 9 S CB -0.667 62.504 63.200 -0.047 0.000 0.766 9 S HN 0.479 nan 8.310 nan 0.000 0.517 10 A N 0.584 123.351 122.820 -0.087 0.000 2.218 10 A HA 0.513 4.832 4.320 -0.002 0.000 0.209 10 A C 0.828 178.329 177.584 -0.138 0.000 1.168 10 A CA -0.211 51.772 52.037 -0.090 0.000 0.804 10 A CB -0.222 18.735 19.000 -0.072 0.000 0.834 10 A HN 0.530 nan 8.150 nan 0.000 0.482 11 L N 0.041 121.146 121.223 -0.196 0.000 2.416 11 L HA 0.349 4.688 4.340 -0.002 0.000 0.262 11 L C -2.260 174.494 176.870 -0.193 0.000 1.093 11 L CA -2.356 52.295 54.840 -0.314 0.000 0.801 11 L CB 0.476 42.241 42.059 -0.490 0.000 1.191 11 L HN -0.023 nan 8.230 nan 0.000 0.459 12 P HA 0.026 nan 4.420 nan 0.000 0.267 12 P C -2.033 175.234 177.300 -0.055 0.000 1.200 12 P CA -0.890 62.169 63.100 -0.067 0.000 0.772 12 P CB -0.015 31.680 31.700 -0.008 0.000 0.855 13 P HA -0.159 nan 4.420 nan 0.000 0.221 13 P C 0.803 178.101 177.300 -0.004 0.000 1.145 13 P CA 1.366 64.453 63.100 -0.022 0.000 0.795 13 P CB 0.161 31.852 31.700 -0.014 0.000 0.775 14 E N 0.320 120.530 120.200 0.017 0.000 2.265 14 E HA -0.087 4.262 4.350 -0.002 0.000 0.196 14 E C 2.200 178.834 176.600 0.057 0.000 0.996 14 E CA 1.231 57.657 56.400 0.044 0.000 0.832 14 E CB -1.011 28.729 29.700 0.066 0.000 0.756 14 E HN 0.245 nan 8.360 nan 0.000 0.491 15 A N 0.128 122.973 122.820 0.041 0.000 1.933 15 A HA -0.181 4.138 4.320 -0.002 0.000 0.218 15 A C 2.301 179.896 177.584 0.019 0.000 1.175 15 A CA 1.857 53.926 52.037 0.053 0.000 0.628 15 A CB -0.811 18.177 19.000 -0.020 0.000 0.814 15 A HN 0.245 nan 8.150 nan 0.000 0.444 16 T N 0.320 114.869 114.554 -0.010 0.000 2.788 16 T HA -0.116 4.233 4.350 -0.002 0.000 0.268 16 T C 1.463 176.157 174.700 -0.009 0.000 1.044 16 T CA 1.469 63.557 62.100 -0.020 0.000 1.139 16 T CB -0.398 68.452 68.868 -0.030 0.000 0.867 16 T HN 0.474 nan 8.240 nan 0.000 0.454 17 D N 1.043 121.449 120.400 0.009 0.000 2.123 17 D HA -0.076 4.563 4.640 -0.002 0.000 0.196 17 D C 2.302 178.621 176.300 0.031 0.000 0.992 17 D CA 1.270 55.280 54.000 0.017 0.000 0.833 17 D CB -0.612 40.209 40.800 0.035 0.000 0.954 17 D HN 0.328 nan 8.370 nan 0.000 0.455 18 T N 1.276 115.864 114.554 0.057 0.000 2.746 18 T HA -0.068 4.280 4.350 -0.002 0.000 0.267 18 T C 2.262 176.966 174.700 0.006 0.000 1.039 18 T CA 0.515 62.663 62.100 0.079 0.000 1.142 18 T CB -0.290 68.648 68.868 0.116 0.000 0.866 18 T HN 0.119 nan 8.240 nan 0.000 0.444 19 L N 1.189 122.400 121.223 -0.020 0.000 2.042 19 L HA -0.142 4.197 4.340 -0.002 0.000 0.210 19 L C 2.610 179.435 176.870 -0.076 0.000 1.076 19 L CA 0.980 55.779 54.840 -0.068 0.000 0.749 19 L CB -0.644 41.374 42.059 -0.067 0.000 0.893 19 L HN 0.224 nan 8.230 nan 0.000 0.432 20 N N 0.197 118.865 118.700 -0.053 0.000 2.084 20 N HA -0.155 4.584 4.740 -0.002 0.000 0.190 20 N C 1.934 177.399 175.510 -0.074 0.000 1.030 20 N CA 1.333 54.347 53.050 -0.059 0.000 0.849 20 N CB -0.311 38.148 38.487 -0.047 0.000 1.012 20 N HN 0.319 nan 8.380 nan 0.000 0.423 21 L N 0.581 121.768 121.223 -0.059 0.000 2.156 21 L HA -0.013 4.325 4.340 -0.002 0.000 0.208 21 L C 2.156 178.988 176.870 -0.063 0.000 1.095 21 L CA 0.501 55.274 54.840 -0.111 0.000 0.770 21 L CB -0.301 41.722 42.059 -0.060 0.000 0.914 21 L HN 0.083 nan 8.230 nan 0.000 0.439 22 I N 0.204 120.744 120.570 -0.049 0.000 2.208 22 I HA -0.304 3.865 4.170 -0.002 0.000 0.245 22 I C 2.784 178.848 176.117 -0.088 0.000 1.097 22 I CA 1.334 62.535 61.300 -0.165 0.000 1.363 22 I CB -0.405 37.345 38.000 -0.417 0.000 1.051 22 I HN 0.199 nan 8.210 nan 0.000 0.413 23 A N 0.314 123.077 122.820 -0.095 0.000 1.972 23 A HA -0.178 4.140 4.320 -0.002 0.000 0.219 23 A C 2.321 179.869 177.584 -0.059 0.000 1.169 23 A CA 1.979 53.972 52.037 -0.074 0.000 0.635 23 A CB -0.613 18.341 19.000 -0.077 0.000 0.810 23 A HN 0.527 nan 8.150 nan 0.000 0.446 24 S N -1.621 114.030 115.700 -0.083 0.000 2.575 24 S HA 0.159 4.628 4.470 -0.002 0.000 0.215 24 S C 0.367 174.902 174.600 -0.109 0.000 0.966 24 S CA 0.614 58.758 58.200 -0.094 0.000 0.911 24 S CB -0.077 63.051 63.200 -0.120 0.000 0.780 24 S HN 0.454 nan 8.310 nan 0.000 0.514 25 D N 1.378 121.738 120.400 -0.068 0.000 2.686 25 D HA -0.041 4.598 4.640 -0.002 0.000 0.235 25 D C 0.598 176.708 176.300 -0.316 0.000 1.160 25 D CA 1.592 55.602 54.000 0.017 0.000 0.645 25 D CB -1.464 39.387 40.800 0.085 0.000 1.039 25 D HN 1.118 nan 8.370 nan 0.000 0.423 26 G N -1.035 107.241 108.800 -0.873 0.000 2.466 26 G HA2 -0.064 3.895 3.960 -0.002 0.000 0.316 26 G HA3 -0.064 3.895 3.960 -0.002 0.000 0.316 26 G C -2.703 171.876 174.900 -0.534 0.000 1.270 26 G CA -0.418 43.930 45.100 -1.253 0.000 0.982 26 G HN 0.312 nan 8.290 nan 0.000 0.506 27 P HA 0.566 nan 4.420 nan 0.000 0.275 27 P C -0.852 176.216 177.300 -0.386 0.000 1.228 27 P CA -0.003 62.900 63.100 -0.328 0.000 0.786 27 P CB 0.424 32.040 31.700 -0.140 0.000 0.927 28 F N 2.505 122.482 119.950 0.045 0.000 2.422 28 F HA 0.316 4.840 4.527 -0.004 0.000 0.333 28 F C -0.538 175.277 175.800 0.025 0.000 1.095 28 F CA -1.980 56.063 58.000 0.072 0.000 1.038 28 F CB 0.463 39.542 39.000 0.131 0.000 1.156 28 F HN 0.280 nan 8.300 nan 0.000 0.483 29 P HA -0.064 nan 4.420 nan 0.000 0.225 29 P C -0.715 176.396 177.300 -0.314 0.000 1.156 29 P CA 1.236 64.305 63.100 -0.051 0.000 0.787 29 P CB 0.296 31.992 31.700 -0.006 0.000 0.802 30 Y N -0.491 119.898 120.300 0.149 0.000 2.499 30 Y HA 0.191 4.740 4.550 -0.003 0.000 0.347 30 Y C 1.956 177.902 175.900 0.078 0.000 0.987 30 Y CA -0.495 57.661 58.100 0.093 0.000 1.044 30 Y CB 1.739 40.241 38.460 0.069 0.000 1.245 30 Y HN -0.244 nan 8.280 nan 0.000 0.461 31 S N 0.004 115.826 115.700 0.204 0.000 2.399 31 S HA -0.216 4.252 4.470 -0.002 0.000 0.231 31 S C 1.066 175.718 174.600 0.086 0.000 1.022 31 S CA 1.534 59.809 58.200 0.125 0.000 0.983 31 S CB -0.232 63.030 63.200 0.104 0.000 0.803 31 S HN 0.851 nan 8.310 nan 0.000 0.480 32 Q N 1.156 121.013 119.800 0.096 0.000 2.444 32 Q HA 0.130 4.469 4.340 -0.002 0.000 0.206 32 Q C -0.581 175.368 176.000 -0.084 0.000 0.948 32 Q CA 0.103 55.918 55.803 0.020 0.000 0.946 32 Q CB -0.087 28.674 28.738 0.040 0.000 1.027 32 Q HN 0.539 nan 8.270 nan 0.000 0.513 33 D N 0.285 120.625 120.400 -0.100 0.000 2.417 33 D HA 0.137 4.775 4.640 -0.002 0.000 0.250 33 D C 1.072 177.008 176.300 -0.606 0.000 1.166 33 D CA 1.045 54.822 54.000 -0.373 0.000 0.881 33 D CB 1.029 41.640 40.800 -0.316 0.000 1.164 33 D HN 0.340 nan 8.370 nan 0.000 0.467 34 G N 0.974 109.181 108.800 -0.989 0.000 2.175 34 G HA2 -0.252 3.706 3.960 -0.002 0.000 0.244 34 G HA3 -0.252 3.706 3.960 -0.002 0.000 0.244 34 G C 0.506 175.226 174.900 -0.300 0.000 0.982 34 G CA 0.257 44.910 45.100 -0.744 0.000 0.641 34 G HN 0.719 nan 8.290 nan 0.000 0.527 35 V N -0.755 119.030 119.914 -0.215 0.000 3.051 35 V HA 0.699 4.817 4.120 -0.002 0.000 0.306 35 V C 1.335 177.448 176.094 0.032 0.000 1.083 35 V CA -0.596 61.682 62.300 -0.037 0.000 1.104 35 V CB 1.479 33.285 31.823 -0.028 0.000 1.027 35 V HN 0.662 nan 8.190 nan 0.000 0.483 36 V N 3.822 123.740 119.914 0.007 0.000 2.655 36 V HA 0.110 4.229 4.120 -0.002 0.000 0.300 36 V C 0.116 176.148 176.094 -0.104 0.000 1.044 36 V CA 0.215 62.384 62.300 -0.219 0.000 1.095 36 V CB 0.349 31.878 31.823 -0.489 0.000 0.952 36 V HN 0.793 nan 8.190 nan 0.000 0.485 37 F N 4.314 124.124 119.950 -0.234 0.000 2.405 37 F HA 0.327 4.852 4.527 -0.004 0.000 0.355 37 F C 1.181 176.896 175.800 -0.140 0.000 1.121 37 F CA -0.347 57.557 58.000 -0.161 0.000 1.112 37 F CB 1.314 40.252 39.000 -0.103 0.000 1.126 37 F HN 0.607 nan 8.300 nan 0.000 0.481 38 Q N 2.784 122.128 119.800 -0.760 0.000 2.331 38 Q HA -0.096 4.243 4.340 -0.002 0.000 0.203 38 Q C 0.472 176.084 176.000 -0.648 0.000 0.944 38 Q CA 0.681 56.185 55.803 -0.498 0.000 0.892 38 Q CB -0.118 28.449 28.738 -0.284 0.000 0.983 38 Q HN 0.804 nan 8.270 nan 0.000 0.482 39 N N 0.758 118.633 118.700 -1.376 0.000 2.727 39 N HA -0.219 4.520 4.740 -0.002 0.000 0.249 39 N C -0.038 175.249 175.510 -0.372 0.000 1.048 39 N CA 0.443 53.004 53.050 -0.815 0.000 0.714 39 N CB -0.559 37.683 38.487 -0.409 0.000 0.959 39 N HN 0.279 nan 8.380 nan 0.000 0.544 40 R N -0.048 120.240 120.500 -0.355 0.000 2.189 40 R HA -0.058 4.281 4.340 -0.002 0.000 0.223 40 R C 0.846 177.084 176.300 -0.103 0.000 1.092 40 R CA 1.405 57.396 56.100 -0.182 0.000 0.989 40 R CB 0.008 30.213 30.300 -0.158 0.000 0.876 40 R HN 0.558 nan 8.270 nan 0.000 0.457 41 E N -0.054 120.100 120.200 -0.075 0.000 2.479 41 E HA 0.088 4.436 4.350 -0.002 0.000 0.193 41 E C -0.120 176.475 176.600 -0.008 0.000 1.049 41 E CA -0.112 56.278 56.400 -0.017 0.000 0.870 41 E CB 0.587 30.305 29.700 0.030 0.000 0.944 41 E HN 0.033 nan 8.360 nan 0.000 0.492 42 S N -0.327 115.351 115.700 -0.036 0.000 3.587 42 S HA -0.177 4.292 4.470 -0.002 0.000 0.337 42 S C 1.238 175.831 174.600 -0.013 0.000 1.119 42 S CA 0.469 58.650 58.200 -0.032 0.000 0.976 42 S CB -1.754 61.432 63.200 -0.022 0.000 0.922 42 S HN 0.201 nan 8.310 nan 0.000 0.503 43 V N -0.158 119.766 119.914 0.017 0.000 2.307 43 V HA -0.047 4.072 4.120 -0.002 0.000 0.245 43 V C 1.375 177.437 176.094 -0.054 0.000 1.045 43 V CA 1.633 63.964 62.300 0.053 0.000 1.024 43 V CB -0.292 31.665 31.823 0.222 0.000 0.651 43 V HN 0.545 nan 8.190 nan 0.000 0.449 44 L N 0.138 121.232 121.223 -0.216 0.000 2.439 44 L HA 0.348 4.687 4.340 -0.002 0.000 0.259 44 L C -2.275 174.506 176.870 -0.147 0.000 1.129 44 L CA -1.937 52.673 54.840 -0.383 0.000 0.803 44 L CB -0.024 41.482 42.059 -0.921 0.000 1.161 44 L HN 0.027 nan 8.230 nan 0.000 0.462 45 P HA -0.013 nan 4.420 nan 0.000 0.265 45 P C -0.669 176.652 177.300 0.034 0.000 1.187 45 P CA 0.042 63.152 63.100 0.016 0.000 0.766 45 P CB 0.253 31.980 31.700 0.045 0.000 0.820 46 T N 4.590 119.138 114.554 -0.010 0.000 2.902 46 T HA 0.154 4.502 4.350 -0.002 0.000 0.301 46 T C 0.150 174.793 174.700 -0.095 0.000 1.012 46 T CA 0.062 62.151 62.100 -0.018 0.000 1.151 46 T CB -0.077 68.774 68.868 -0.029 0.000 0.946 46 T HN 0.338 nan 8.240 nan 0.000 0.542 47 Q N 1.020 120.751 119.800 -0.116 0.000 2.615 47 Q HA 0.409 4.748 4.340 -0.002 0.000 0.298 47 Q C -0.284 175.636 176.000 -0.133 0.000 1.023 47 Q CA -0.827 54.789 55.803 -0.313 0.000 0.768 47 Q CB 1.741 29.904 28.738 -0.960 0.000 1.500 47 Q HN 0.796 nan 8.270 nan 0.000 0.441 48 S N -0.084 115.559 115.700 -0.094 0.000 2.558 48 S HA 0.036 4.504 4.470 -0.002 0.000 0.287 48 S C 0.015 174.647 174.600 0.053 0.000 1.321 48 S CA -0.410 57.801 58.200 0.020 0.000 1.048 48 S CB 0.009 63.244 63.200 0.058 0.000 0.844 48 S HN 0.500 nan 8.310 nan 0.000 0.512 49 Y N 2.386 122.674 120.300 -0.020 0.000 2.805 49 Y HA 0.324 4.873 4.550 -0.003 0.000 0.331 49 Y C 1.492 177.381 175.900 -0.019 0.000 1.241 49 Y CA 1.410 59.494 58.100 -0.026 0.000 1.546 49 Y CB -0.420 38.019 38.460 -0.035 0.000 1.248 49 Y HN 1.241 nan 8.280 nan 0.000 0.559 50 G N 3.894 112.323 108.800 -0.617 0.000 2.213 50 G HA2 -0.409 3.550 3.960 -0.002 0.000 0.236 50 G HA3 -0.409 3.550 3.960 -0.002 0.000 0.236 50 G C 0.744 175.461 174.900 -0.305 0.000 0.991 50 G CA 0.399 45.214 45.100 -0.475 0.000 0.629 50 G HN 0.775 nan 8.290 nan 0.000 0.517 51 Y N 0.668 120.764 120.300 -0.339 0.000 2.224 51 Y HA 0.299 4.847 4.550 -0.004 0.000 0.289 51 Y C 1.009 176.668 175.900 -0.400 0.000 1.146 51 Y CA 1.435 59.314 58.100 -0.368 0.000 1.182 51 Y CB 0.054 38.203 38.460 -0.519 0.000 0.983 51 Y HN 0.312 nan 8.280 nan 0.000 0.524 52 Y N -0.127 120.152 120.300 -0.035 0.000 2.360 52 Y HA 0.449 5.000 4.550 0.002 0.000 0.337 52 Y C -0.533 175.188 175.900 -0.298 0.000 1.039 52 Y CA -0.974 57.127 58.100 0.001 0.000 1.109 52 Y CB 1.067 39.646 38.460 0.198 0.000 1.201 52 Y HN -0.054 nan 8.280 nan 0.000 0.458 53 H N -0.270 118.939 119.070 0.231 0.000 2.797 53 H HA 0.486 5.039 4.556 -0.004 0.000 0.372 53 H C -1.042 174.282 175.328 -0.007 0.000 1.168 53 H CA -1.262 54.820 56.048 0.056 0.000 1.163 53 H CB 1.857 31.620 29.762 0.001 0.000 1.778 53 H HN 0.626 nan 8.280 nan 0.000 0.551 54 E N 1.160 121.276 120.200 -0.140 0.000 2.227 54 E HA 0.555 4.904 4.350 -0.002 0.000 0.268 54 E C -1.473 174.762 176.600 -0.608 0.000 0.907 54 E CA -0.948 55.348 56.400 -0.174 0.000 0.786 54 E CB 2.212 31.919 29.700 0.011 0.000 1.191 54 E HN 0.450 nan 8.360 nan 0.000 0.411 55 Y N -0.003 120.287 120.300 -0.016 0.000 2.504 55 Y HA 0.261 4.809 4.550 -0.003 0.000 0.344 55 Y C -0.210 175.675 175.900 -0.026 0.000 1.023 55 Y CA -1.085 56.982 58.100 -0.054 0.000 1.020 55 Y CB 2.531 40.969 38.460 -0.036 0.000 1.282 55 Y HN 0.444 nan 8.280 nan 0.000 0.454 56 T N 2.661 117.295 114.554 0.133 0.000 2.916 56 T HA 0.287 4.636 4.350 -0.002 0.000 0.303 56 T C -0.222 174.552 174.700 0.124 0.000 1.025 56 T CA -0.308 61.831 62.100 0.066 0.000 1.142 56 T CB 0.365 69.284 68.868 0.084 0.000 0.947 56 T HN 0.319 nan 8.240 nan 0.000 0.544 57 V N 5.338 125.287 119.914 0.058 0.000 2.333 57 V HA 0.274 4.393 4.120 -0.002 0.000 0.274 57 V C 0.625 176.766 176.094 0.079 0.000 1.028 57 V CA -0.721 61.642 62.300 0.105 0.000 0.851 57 V CB 0.496 32.415 31.823 0.160 0.000 1.000 57 V HN 0.784 nan 8.190 nan 0.000 0.456 58 I N 4.035 124.676 120.570 0.119 0.000 2.775 58 I HA 0.006 4.175 4.170 -0.002 0.000 0.290 58 I C 0.827 176.992 176.117 0.079 0.000 1.203 58 I CA 0.796 62.169 61.300 0.122 0.000 1.433 58 I CB 0.622 38.719 38.000 0.161 0.000 1.354 58 I HN 0.534 nan 8.210 nan 0.000 0.579 59 T N 7.988 122.576 114.554 0.056 0.000 2.762 59 T HA 0.266 4.615 4.350 -0.002 0.000 0.303 59 T C -2.230 172.500 174.700 0.050 0.000 0.977 59 T CA -1.167 60.958 62.100 0.042 0.000 0.961 59 T CB 0.613 69.491 68.868 0.017 0.000 0.944 59 T HN 0.308 nan 8.240 nan 0.000 0.481 60 P HA 0.223 nan 4.420 nan 0.000 0.265 60 P C 1.132 178.452 177.300 0.034 0.000 1.193 60 P CA 0.691 63.816 63.100 0.041 0.000 0.765 60 P CB 0.369 32.088 31.700 0.031 0.000 0.823 61 G N 1.686 110.507 108.800 0.036 0.000 2.205 61 G HA2 -0.222 3.736 3.960 -0.002 0.000 0.261 61 G HA3 -0.222 3.736 3.960 -0.002 0.000 0.261 61 G C 0.442 175.361 174.900 0.031 0.000 0.980 61 G CA 0.060 45.178 45.100 0.029 0.000 0.632 61 G HN 0.877 nan 8.290 nan 0.000 0.533 62 A N 0.060 122.903 122.820 0.038 0.000 2.401 62 A HA 0.711 5.030 4.320 -0.002 0.000 0.259 62 A C 1.316 178.932 177.584 0.053 0.000 1.103 62 A CA 0.681 52.739 52.037 0.036 0.000 0.789 62 A CB 0.285 19.302 19.000 0.029 0.000 1.035 62 A HN 0.420 nan 8.150 nan 0.000 0.491 63 R N 0.487 121.014 120.500 0.044 0.000 2.093 63 R HA -0.027 4.312 4.340 -0.002 0.000 0.224 63 R C 1.260 177.608 176.300 0.080 0.000 1.101 63 R CA 1.578 57.712 56.100 0.056 0.000 0.979 63 R CB -0.227 30.096 30.300 0.039 0.000 0.877 63 R HN 0.914 nan 8.270 nan 0.000 0.441 64 T N -2.545 112.042 114.554 0.056 0.000 2.888 64 T HA 0.201 4.550 4.350 -0.002 0.000 0.283 64 T C 1.147 175.849 174.700 0.004 0.000 1.013 64 T CA -0.715 61.414 62.100 0.050 0.000 0.938 64 T CB 1.662 70.537 68.868 0.011 0.000 1.298 64 T HN -0.055 nan 8.240 nan 0.000 0.580 65 R N -0.099 120.326 120.500 -0.125 0.000 2.081 65 R HA 0.269 4.608 4.340 -0.002 0.000 0.235 65 R C 1.423 177.589 176.300 -0.223 0.000 1.131 65 R CA 1.604 57.459 56.100 -0.409 0.000 0.960 65 R CB -1.006 28.992 30.300 -0.504 0.000 0.856 65 R HN 1.096 nan 8.270 nan 0.000 0.436 66 G N -1.709 107.020 108.800 -0.118 0.000 2.627 66 G HA2 -0.281 3.677 3.960 -0.002 0.000 0.214 66 G HA3 -0.281 3.677 3.960 -0.002 0.000 0.214 66 G C 0.306 175.162 174.900 -0.074 0.000 1.331 66 G CA 0.008 45.061 45.100 -0.080 0.000 0.891 66 G HN 0.302 nan 8.290 nan 0.000 0.539 67 T N -2.236 112.269 114.554 -0.082 0.000 3.044 67 T HA 0.456 4.805 4.350 -0.002 0.000 0.260 67 T C 0.798 175.343 174.700 -0.258 0.000 1.019 67 T CA 0.418 62.461 62.100 -0.097 0.000 0.921 67 T CB 0.165 68.991 68.868 -0.071 0.000 1.053 67 T HN 0.680 nan 8.240 nan 0.000 0.533 68 R N 1.532 121.889 120.500 -0.239 0.000 2.407 68 R HA 0.731 5.069 4.340 -0.002 0.000 0.303 68 R C -0.297 175.797 176.300 -0.343 0.000 0.981 68 R CA -0.784 55.123 56.100 -0.322 0.000 0.905 68 R CB 1.007 31.243 30.300 -0.106 0.000 1.099 68 R HN 0.124 nan 8.270 nan 0.000 0.459 69 R N 2.471 122.679 120.500 -0.487 0.000 2.739 69 R HA 0.482 4.821 4.340 -0.002 0.000 0.271 69 R C -0.772 175.420 176.300 -0.179 0.000 1.010 69 R CA -0.862 55.060 56.100 -0.297 0.000 0.897 69 R CB 1.698 31.755 30.300 -0.405 0.000 1.236 69 R HN 0.512 nan 8.270 nan 0.000 0.466 70 I N 2.173 122.773 120.570 0.050 0.000 2.404 70 I HA 0.338 4.506 4.170 -0.002 0.000 0.293 70 I C -0.461 175.782 176.117 0.210 0.000 0.992 70 I CA -1.066 60.332 61.300 0.163 0.000 1.149 70 I CB 1.626 39.739 38.000 0.189 0.000 1.315 70 I HN 0.277 nan 8.210 nan 0.000 0.446 71 I N 5.117 125.802 120.570 0.191 0.000 2.354 71 I HA 0.222 4.391 4.170 -0.002 0.000 0.292 71 I C 0.563 176.859 176.117 0.298 0.000 0.989 71 I CA -0.309 61.076 61.300 0.143 0.000 1.188 71 I CB 1.719 39.559 38.000 -0.266 0.000 1.342 71 I HN 0.523 nan 8.210 nan 0.000 0.457 72 T N 2.573 117.343 114.554 0.360 0.000 2.845 72 T HA 0.799 5.148 4.350 -0.002 0.000 0.288 72 T C 0.296 175.235 174.700 0.397 0.000 0.980 72 T CA -0.734 61.552 62.100 0.310 0.000 1.071 72 T CB 1.366 70.388 68.868 0.256 0.000 0.941 72 T HN 0.691 nan 8.240 nan 0.000 0.487 73 G N 0.905 109.912 108.800 0.345 0.000 2.552 73 G HA2 0.431 4.389 3.960 -0.002 0.000 0.318 73 G HA3 0.431 4.389 3.960 -0.002 0.000 0.318 73 G C 0.298 175.067 174.900 -0.219 0.000 1.240 73 G CA -0.819 44.357 45.100 0.126 0.000 1.002 73 G HN 0.797 nan 8.290 nan 0.000 0.493 74 E N -0.564 119.209 120.200 -0.711 0.000 2.299 74 E HA 0.155 4.503 4.350 -0.002 0.000 0.193 74 E C 1.515 178.061 176.600 -0.091 0.000 0.998 74 E CA 0.275 56.416 56.400 -0.431 0.000 0.851 74 E CB 0.300 29.622 29.700 -0.630 0.000 0.795 74 E HN 0.463 nan 8.360 nan 0.000 0.492 75 A N 1.003 123.843 122.820 0.033 0.000 2.296 75 A HA 0.046 4.365 4.320 -0.002 0.000 0.264 75 A C -0.540 177.150 177.584 0.177 0.000 1.097 75 A CA -0.458 51.669 52.037 0.150 0.000 0.811 75 A CB 0.080 19.197 19.000 0.195 0.000 1.072 75 A HN 0.386 nan 8.150 nan 0.000 0.495 76 W N 1.146 122.447 121.300 0.001 0.000 2.469 76 W HA 0.157 4.820 4.660 0.004 0.000 0.321 76 W C -0.153 176.354 176.519 -0.019 0.000 1.415 76 W CA 0.797 58.136 57.345 -0.010 0.000 1.308 76 W CB 0.031 29.488 29.460 -0.005 0.000 1.368 76 W HN 0.963 nan 8.180 nan 0.000 0.546 77 Q N 1.523 121.044 119.800 -0.465 0.000 2.460 77 Q HA -0.293 4.046 4.340 -0.002 0.000 0.248 77 Q C 0.092 175.959 176.000 -0.222 0.000 0.847 77 Q CA 1.098 56.668 55.803 -0.388 0.000 1.214 77 Q CB -1.365 27.159 28.738 -0.357 0.000 1.523 77 Q HN 0.696 nan 8.270 nan 0.000 0.602 78 E N 1.733 121.844 120.200 -0.147 0.000 1.865 78 E HA 0.070 4.419 4.350 -0.002 0.000 0.269 78 E C -0.804 175.666 176.600 -0.217 0.000 1.177 78 E CA 0.066 56.368 56.400 -0.164 0.000 0.932 78 E CB 0.383 30.096 29.700 0.022 0.000 1.066 78 E HN 0.086 nan 8.360 nan 0.000 0.405 79 D N 3.576 123.756 120.400 -0.366 0.000 2.819 79 D HA 0.219 4.857 4.640 -0.002 0.000 0.232 79 D C -1.101 174.986 176.300 -0.354 0.000 1.160 79 D CA -0.438 53.428 54.000 -0.224 0.000 0.858 79 D CB 1.353 42.089 40.800 -0.106 0.000 1.610 79 D HN 0.327 nan 8.370 nan 0.000 0.481 80 Y N 0.473 120.819 120.300 0.076 0.000 2.409 80 Y HA 0.341 4.889 4.550 -0.003 0.000 0.343 80 Y C -0.574 175.471 175.900 0.242 0.000 0.973 80 Y CA -1.104 57.070 58.100 0.124 0.000 1.064 80 Y CB 1.770 40.202 38.460 -0.047 0.000 1.207 80 Y HN 0.329 nan 8.280 nan 0.000 0.452 81 Y N 1.679 122.151 120.300 0.286 0.000 2.342 81 Y HA 0.577 5.125 4.550 -0.003 0.000 0.334 81 Y C -0.300 175.677 175.900 0.127 0.000 1.067 81 Y CA -0.554 57.646 58.100 0.166 0.000 1.128 81 Y CB 1.719 40.218 38.460 0.065 0.000 1.200 81 Y HN 0.626 nan 8.280 nan 0.000 0.464 82 T N 3.550 117.670 114.554 -0.723 0.000 2.861 82 T HA 0.474 4.822 4.350 -0.002 0.000 0.287 82 T C 0.545 174.588 174.700 -1.095 0.000 1.003 82 T CA -0.072 61.514 62.100 -0.855 0.000 0.977 82 T CB 0.896 69.105 68.868 -1.097 0.000 0.996 82 T HN 0.899 nan 8.240 nan 0.000 0.448 83 G N 2.097 110.529 108.800 -0.612 0.000 2.921 83 G HA2 0.143 4.101 3.960 -0.002 0.000 0.213 83 G HA3 0.143 4.101 3.960 -0.002 0.000 0.213 83 G C 0.373 175.126 174.900 -0.246 0.000 1.143 83 G CA 0.040 44.940 45.100 -0.334 0.000 0.764 83 G HN 0.784 nan 8.290 nan 0.000 0.542 84 D N -1.529 118.701 120.400 -0.284 0.000 2.772 84 D HA 0.078 4.716 4.640 -0.002 0.000 0.272 84 D C 0.525 176.732 176.300 -0.156 0.000 1.314 84 D CA -1.191 52.705 54.000 -0.174 0.000 0.835 84 D CB -1.100 39.623 40.800 -0.128 0.000 1.080 84 D HN 0.254 nan 8.370 nan 0.000 0.482 85 H N 1.026 119.850 119.070 -0.409 0.000 2.748 85 H HA -0.299 4.256 4.556 -0.001 0.000 0.322 85 H C -0.580 174.585 175.328 -0.273 0.000 1.208 85 H CA 1.219 57.005 56.048 -0.438 0.000 1.151 85 H CB -1.465 28.201 29.762 -0.160 0.000 1.505 85 H HN 0.475 nan 8.280 nan 0.000 0.429 86 Y N -4.072 115.953 120.300 -0.458 0.000 4.936 86 Y HA -0.392 4.157 4.550 -0.003 0.000 0.260 86 Y C 1.857 177.518 175.900 -0.399 0.000 0.928 86 Y CA 1.582 59.359 58.100 -0.539 0.000 1.869 86 Y CB -2.046 36.316 38.460 -0.164 0.000 1.344 86 Y HN 0.443 nan 8.280 nan 0.000 0.521 87 A N 0.168 122.891 122.820 -0.163 0.000 1.930 87 A HA 0.174 4.493 4.320 -0.002 0.000 0.217 87 A C 1.390 178.899 177.584 -0.125 0.000 1.175 87 A CA 1.983 53.977 52.037 -0.073 0.000 0.627 87 A CB -0.301 18.677 19.000 -0.038 0.000 0.815 87 A HN 0.753 nan 8.150 nan 0.000 0.443 88 T N -4.503 109.882 114.554 -0.281 0.000 2.900 88 T HA 0.679 5.027 4.350 -0.002 0.000 0.303 88 T C -1.007 173.446 174.700 -0.411 0.000 1.142 88 T CA -0.686 61.296 62.100 -0.197 0.000 1.007 88 T CB 1.471 70.296 68.868 -0.072 0.000 1.156 88 T HN 0.054 nan 8.240 nan 0.000 0.490 89 F N 0.443 120.389 119.950 -0.007 0.000 2.565 89 F HA 0.717 5.244 4.527 -0.000 0.000 0.313 89 F C 0.212 176.076 175.800 0.107 0.000 1.091 89 F CA -0.644 57.368 58.000 0.021 0.000 0.915 89 F CB 2.872 41.846 39.000 -0.044 0.000 1.208 89 F HN 0.695 nan 8.300 nan 0.000 0.453 90 S N 2.518 118.446 115.700 0.380 0.000 2.513 90 S HA 0.609 5.078 4.470 -0.002 0.000 0.299 90 S C -0.645 174.146 174.600 0.319 0.000 1.087 90 S CA -0.734 57.645 58.200 0.298 0.000 1.012 90 S CB 1.555 64.878 63.200 0.205 0.000 1.044 90 S HN 0.445 nan 8.310 nan 0.000 0.485 91 L N 2.574 123.927 121.223 0.215 0.000 2.456 91 L HA 0.287 4.626 4.340 -0.002 0.000 0.272 91 L C -0.394 176.478 176.870 0.003 0.000 1.189 91 L CA 0.055 54.904 54.840 0.014 0.000 0.846 91 L CB 0.214 42.252 42.059 -0.033 0.000 1.111 91 L HN 0.544 nan 8.230 nan 0.000 0.475 92 I N 2.890 123.424 120.570 -0.059 0.000 2.312 92 I HA 0.074 4.243 4.170 -0.002 0.000 0.291 92 I C -0.046 176.027 176.117 -0.074 0.000 1.031 92 I CA -0.234 61.039 61.300 -0.045 0.000 1.293 92 I CB 0.988 38.966 38.000 -0.038 0.000 1.403 92 I HN 0.480 nan 8.210 nan 0.000 0.484 93 D N 6.660 127.027 120.400 -0.055 0.000 2.411 93 D HA 0.093 4.732 4.640 -0.002 0.000 0.225 93 D C 0.618 176.881 176.300 -0.062 0.000 1.156 93 D CA -0.026 53.942 54.000 -0.054 0.000 0.874 93 D CB 0.950 41.729 40.800 -0.034 0.000 1.034 93 D HN 0.489 nan 8.370 nan 0.000 0.502 94 Q N 1.426 121.179 119.800 -0.077 0.000 2.482 94 Q HA -0.022 4.317 4.340 -0.002 0.000 0.209 94 Q C 1.315 177.279 176.000 -0.059 0.000 0.961 94 Q CA 0.580 56.335 55.803 -0.079 0.000 0.945 94 Q CB 0.284 28.958 28.738 -0.107 0.000 1.012 94 Q HN 0.520 nan 8.270 nan 0.000 0.515 95 T N -3.265 111.262 114.554 -0.046 0.000 3.086 95 T HA 0.150 4.499 4.350 -0.002 0.000 0.250 95 T C 0.699 175.384 174.700 -0.026 0.000 1.074 95 T CA -0.177 61.905 62.100 -0.030 0.000 0.988 95 T CB -0.330 68.528 68.868 -0.017 0.000 0.988 95 T HN 0.361 nan 8.240 nan 0.000 0.530 96 c N 0.000 118.581 118.600 -0.032 0.000 2.653 96 c HA 0.000 4.569 4.570 -0.002 0.000 0.325 96 c CA 0.000 56.312 56.329 -0.029 0.000 1.963 96 c CB 0.000 42.497 42.510 -0.022 0.000 2.134 96 c HN 0.000 nan 8.230 nan 0.000 0.568