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 1lni_1_B DATA FIRST_RESID 1 DATA SEQUENCE DVSGTVcLSA LPPEATDTLN LIASDGPFPY SQDGVVFQNR ESVLPTQSYG DATA SEQUENCE YYHEYTVITP GARTRGTRRI ITGEATQEDY 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 0.000 176.333 176.300 0.054 0.000 2.045 1 D CA 0.000 54.020 54.000 0.033 0.000 0.868 1 D CB 0.000 40.823 40.800 0.039 0.000 0.688 2 V N 1.100 121.048 119.914 0.055 0.000 2.614 2 V HA 0.271 4.395 4.120 0.008 0.000 0.291 2 V C 0.693 176.856 176.094 0.116 0.000 1.049 2 V CA -0.061 62.302 62.300 0.105 0.000 1.038 2 V CB 1.410 33.315 31.823 0.137 0.000 0.980 2 V HN 0.587 nan 8.190 nan 0.000 0.481 3 S N 4.365 120.145 115.700 0.134 0.000 3.812 3 S HA 0.512 4.987 4.470 0.008 0.000 0.195 3 S C 0.785 175.448 174.600 0.105 0.000 1.460 3 S CA 0.318 58.579 58.200 0.101 0.000 1.052 3 S CB -0.350 62.903 63.200 0.089 0.000 1.385 3 S HN 1.463 nan 8.310 nan 0.000 0.490 4 G N 1.986 110.848 108.800 0.104 0.000 2.645 4 G HA2 -0.212 3.753 3.960 0.008 0.000 0.239 4 G HA3 -0.212 3.753 3.960 0.008 0.000 0.239 4 G C -0.081 174.884 174.900 0.108 0.000 1.331 4 G CA -0.313 44.842 45.100 0.091 0.000 0.890 4 G HN 0.953 nan 8.290 nan 0.000 0.572 5 T N -3.068 111.533 114.554 0.078 0.000 2.885 5 T HA 0.732 5.087 4.350 0.008 0.000 0.285 5 T C -0.504 174.225 174.700 0.049 0.000 1.019 5 T CA 0.049 62.189 62.100 0.067 0.000 1.010 5 T CB 2.023 70.918 68.868 0.044 0.000 1.022 5 T HN 2.103 nan 8.240 nan 0.000 0.466 6 V N 2.415 122.351 119.914 0.038 0.000 2.638 6 V HA 0.480 4.605 4.120 0.008 0.000 0.306 6 V C -0.182 175.901 176.094 -0.018 0.000 1.052 6 V CA -0.909 61.395 62.300 0.007 0.000 0.885 6 V CB 1.166 32.989 31.823 0.001 0.000 0.999 6 V HN 1.329 nan 8.190 nan 0.000 0.424 7 c N 6.098 124.682 118.600 -0.028 0.000 2.653 7 c HA 0.121 4.695 4.570 0.008 0.000 0.421 7 c C 1.785 175.838 174.090 -0.062 0.000 1.334 7 c CA -0.093 56.214 56.329 -0.036 0.000 1.885 7 c CB 0.378 42.869 42.510 -0.031 0.000 2.645 7 c HN 0.982 nan 8.230 nan 0.000 0.601 8 L N 4.255 125.443 121.223 -0.057 0.000 2.127 8 L HA -0.123 4.222 4.340 0.008 0.000 0.211 8 L C 2.567 179.390 176.870 -0.077 0.000 1.089 8 L CA 2.564 57.360 54.840 -0.073 0.000 0.757 8 L CB -0.664 41.365 42.059 -0.051 0.000 0.899 8 L HN 0.870 nan 8.230 nan 0.000 0.434 9 S N -1.288 114.378 115.700 -0.057 0.000 2.481 9 S HA 0.017 4.491 4.470 0.008 0.000 0.231 9 S C 1.913 176.478 174.600 -0.060 0.000 0.996 9 S CA 0.554 58.724 58.200 -0.051 0.000 0.942 9 S CB -0.608 62.571 63.200 -0.036 0.000 0.768 9 S HN 0.471 nan 8.310 nan 0.000 0.520 10 A N 0.908 123.684 122.820 -0.073 0.000 2.132 10 A HA 0.459 4.784 4.320 0.008 0.000 0.213 10 A C 0.999 178.510 177.584 -0.121 0.000 1.154 10 A CA -0.058 51.932 52.037 -0.078 0.000 0.753 10 A CB -0.287 18.673 19.000 -0.067 0.000 0.826 10 A HN 0.530 nan 8.150 nan 0.000 0.469 11 L N 0.302 121.420 121.223 -0.176 0.000 2.456 11 L HA 0.271 4.615 4.340 0.008 0.000 0.257 11 L C -2.111 174.656 176.870 -0.171 0.000 1.162 11 L CA -2.116 52.553 54.840 -0.285 0.000 0.808 11 L CB 0.128 41.928 42.059 -0.431 0.000 1.136 11 L HN 0.035 nan 8.230 nan 0.000 0.466 12 P HA 0.019 nan 4.420 nan 0.000 0.269 12 P C -2.038 175.238 177.300 -0.040 0.000 1.217 12 P CA -0.922 62.146 63.100 -0.054 0.000 0.783 12 P CB -0.074 31.626 31.700 0.001 0.000 0.898 13 P HA -0.155 nan 4.420 nan 0.000 0.218 13 P C 0.804 178.109 177.300 0.009 0.000 1.149 13 P CA 1.486 64.581 63.100 -0.008 0.000 0.817 13 P CB 0.127 31.825 31.700 -0.003 0.000 0.785 14 E N 0.311 120.529 120.200 0.030 0.000 2.265 14 E HA -0.073 4.281 4.350 0.008 0.000 0.196 14 E C 2.202 178.846 176.600 0.073 0.000 0.996 14 E CA 1.213 57.648 56.400 0.058 0.000 0.832 14 E CB -0.974 28.773 29.700 0.079 0.000 0.756 14 E HN 0.248 nan 8.360 nan 0.000 0.491 15 A N 0.194 123.048 122.820 0.057 0.000 1.898 15 A HA -0.171 4.154 4.320 0.008 0.000 0.216 15 A C 2.306 179.913 177.584 0.037 0.000 1.181 15 A CA 1.814 53.892 52.037 0.068 0.000 0.620 15 A CB -0.838 18.153 19.000 -0.016 0.000 0.819 15 A HN 0.239 nan 8.150 nan 0.000 0.442 16 T N 0.418 114.976 114.554 0.007 0.000 2.746 16 T HA -0.133 4.222 4.350 0.008 0.000 0.267 16 T C 1.502 176.210 174.700 0.013 0.000 1.039 16 T CA 1.570 63.671 62.100 0.001 0.000 1.142 16 T CB -0.441 68.420 68.868 -0.011 0.000 0.866 16 T HN 0.477 nan 8.240 nan 0.000 0.444 17 D N 1.001 121.416 120.400 0.026 0.000 2.104 17 D HA -0.085 4.560 4.640 0.008 0.000 0.194 17 D C 2.345 178.676 176.300 0.051 0.000 0.994 17 D CA 1.382 55.402 54.000 0.033 0.000 0.830 17 D CB -0.733 40.094 40.800 0.045 0.000 0.959 17 D HN 0.331 nan 8.370 nan 0.000 0.452 18 T N 1.261 115.864 114.554 0.081 0.000 2.708 18 T HA -0.075 4.280 4.350 0.008 0.000 0.266 18 T C 2.251 176.979 174.700 0.048 0.000 1.037 18 T CA 0.522 62.688 62.100 0.111 0.000 1.146 18 T CB -0.350 68.606 68.868 0.147 0.000 0.865 18 T HN 0.116 nan 8.240 nan 0.000 0.435 19 L N 1.151 122.387 121.223 0.022 0.000 2.079 19 L HA -0.145 4.199 4.340 0.008 0.000 0.210 19 L C 2.554 179.406 176.870 -0.030 0.000 1.081 19 L CA 1.009 55.837 54.840 -0.019 0.000 0.752 19 L CB -0.597 41.454 42.059 -0.013 0.000 0.896 19 L HN 0.230 nan 8.230 nan 0.000 0.433 20 N N -0.009 118.680 118.700 -0.018 0.000 2.166 20 N HA -0.128 4.616 4.740 0.008 0.000 0.186 20 N C 1.916 177.394 175.510 -0.053 0.000 1.019 20 N CA 1.144 54.174 53.050 -0.033 0.000 0.856 20 N CB -0.232 38.239 38.487 -0.027 0.000 0.993 20 N HN 0.312 nan 8.380 nan 0.000 0.426 21 L N 0.458 121.657 121.223 -0.040 0.000 2.056 21 L HA -0.046 4.298 4.340 0.008 0.000 0.207 21 L C 2.108 178.941 176.870 -0.061 0.000 1.078 21 L CA 0.727 55.504 54.840 -0.106 0.000 0.749 21 L CB -0.383 41.648 42.059 -0.047 0.000 0.901 21 L HN 0.082 nan 8.230 nan 0.000 0.433 22 I N 0.221 120.793 120.570 0.002 0.000 2.163 22 I HA -0.317 3.858 4.170 0.008 0.000 0.243 22 I C 2.868 178.951 176.117 -0.057 0.000 1.085 22 I CA 1.335 62.581 61.300 -0.090 0.000 1.347 22 I CB -0.518 37.283 38.000 -0.331 0.000 1.044 22 I HN 0.202 nan 8.210 nan 0.000 0.408 23 A N 0.628 123.409 122.820 -0.065 0.000 1.883 23 A HA -0.243 4.081 4.320 0.008 0.000 0.217 23 A C 2.356 179.907 177.584 -0.056 0.000 1.186 23 A CA 2.420 54.425 52.037 -0.054 0.000 0.624 23 A CB -0.857 18.114 19.000 -0.048 0.000 0.822 23 A HN 0.541 nan 8.150 nan 0.000 0.444 24 S N -1.469 114.184 115.700 -0.078 0.000 2.593 24 S HA 0.166 4.641 4.470 0.008 0.000 0.217 24 S C 0.456 174.983 174.600 -0.123 0.000 0.966 24 S CA 0.889 59.032 58.200 -0.096 0.000 0.914 24 S CB -0.253 62.883 63.200 -0.107 0.000 0.776 24 S HN 0.588 nan 8.310 nan 0.000 0.523 25 D N 0.764 121.106 120.400 -0.096 0.000 2.708 25 D HA -0.044 4.601 4.640 0.008 0.000 0.236 25 D C 0.684 176.767 176.300 -0.360 0.000 1.146 25 D CA 1.520 55.477 54.000 -0.071 0.000 0.662 25 D CB -1.459 39.333 40.800 -0.014 0.000 1.059 25 D HN 1.165 nan 8.370 nan 0.000 0.428 26 G N -1.659 106.674 108.800 -0.778 0.000 2.545 26 G HA2 -0.198 3.767 3.960 0.008 0.000 0.216 26 G HA3 -0.198 3.767 3.960 0.008 0.000 0.216 26 G C -2.469 172.132 174.900 -0.498 0.000 1.314 26 G CA -0.460 43.942 45.100 -1.164 0.000 0.906 26 G HN 0.361 nan 8.290 nan 0.000 0.563 27 P HA 0.444 nan 4.420 nan 0.000 0.266 27 P C -0.277 176.811 177.300 -0.353 0.000 1.195 27 P CA 0.327 63.238 63.100 -0.315 0.000 0.768 27 P CB 0.145 31.769 31.700 -0.126 0.000 0.838 28 F N 3.591 123.575 119.950 0.057 0.000 2.432 28 F HA 0.342 4.873 4.527 0.007 0.000 0.329 28 F C -0.714 175.111 175.800 0.043 0.000 1.076 28 F CA -1.746 56.304 58.000 0.084 0.000 1.018 28 F CB 0.743 39.837 39.000 0.158 0.000 1.201 28 F HN 0.325 nan 8.300 nan 0.000 0.489 29 P HA -0.106 nan 4.420 nan 0.000 0.220 29 P C -0.570 176.637 177.300 -0.155 0.000 1.152 29 P CA 1.422 64.504 63.100 -0.030 0.000 0.812 29 P CB 0.241 31.883 31.700 -0.097 0.000 0.792 30 Y N -0.023 120.370 120.300 0.155 0.000 2.409 30 Y HA 0.200 4.755 4.550 0.007 0.000 0.339 30 Y C 2.034 177.991 175.900 0.094 0.000 1.033 30 Y CA -0.443 57.719 58.100 0.103 0.000 1.094 30 Y CB 1.522 40.029 38.460 0.078 0.000 1.210 30 Y HN -0.170 nan 8.280 nan 0.000 0.456 31 S N 0.128 115.973 115.700 0.241 0.000 2.447 31 S HA -0.147 4.328 4.470 0.008 0.000 0.233 31 S C 1.177 175.839 174.600 0.103 0.000 1.006 31 S CA 0.976 59.266 58.200 0.150 0.000 0.957 31 S CB -0.028 63.242 63.200 0.118 0.000 0.773 31 S HN 0.720 nan 8.310 nan 0.000 0.507 32 Q N 1.323 121.184 119.800 0.101 0.000 2.482 32 Q HA 0.158 4.503 4.340 0.008 0.000 0.209 32 Q C -0.578 175.383 176.000 -0.066 0.000 0.961 32 Q CA 0.361 56.175 55.803 0.019 0.000 0.945 32 Q CB -0.346 28.399 28.738 0.012 0.000 1.012 32 Q HN 0.596 nan 8.270 nan 0.000 0.515 33 D N 0.391 120.755 120.400 -0.059 0.000 2.417 33 D HA 0.211 4.855 4.640 0.008 0.000 0.250 33 D C 1.135 177.107 176.300 -0.547 0.000 1.166 33 D CA 0.938 54.757 54.000 -0.302 0.000 0.881 33 D CB 0.839 41.529 40.800 -0.183 0.000 1.164 33 D HN 0.325 nan 8.370 nan 0.000 0.467 34 G N 1.016 109.236 108.800 -0.966 0.000 2.175 34 G HA2 -0.247 3.718 3.960 0.008 0.000 0.244 34 G HA3 -0.247 3.718 3.960 0.008 0.000 0.244 34 G C 0.511 175.253 174.900 -0.264 0.000 0.982 34 G CA 0.229 44.870 45.100 -0.766 0.000 0.641 34 G HN 0.697 nan 8.290 nan 0.000 0.527 35 V N -0.940 118.855 119.914 -0.199 0.000 3.237 35 V HA 0.692 4.816 4.120 0.008 0.000 0.305 35 V C 1.351 177.429 176.094 -0.027 0.000 1.096 35 V CA -0.560 61.714 62.300 -0.044 0.000 1.130 35 V CB 1.418 33.215 31.823 -0.043 0.000 1.048 35 V HN 0.648 nan 8.190 nan 0.000 0.484 36 V N 3.363 123.227 119.914 -0.084 0.000 2.655 36 V HA 0.140 4.265 4.120 0.008 0.000 0.300 36 V C 0.068 176.054 176.094 -0.179 0.000 1.044 36 V CA 0.209 62.304 62.300 -0.342 0.000 1.095 36 V CB 0.461 31.968 31.823 -0.527 0.000 0.952 36 V HN 0.806 nan 8.190 nan 0.000 0.485 37 F N 4.072 123.849 119.950 -0.289 0.000 2.391 37 F HA 0.272 4.803 4.527 0.007 0.000 0.359 37 F C 1.207 176.898 175.800 -0.182 0.000 1.122 37 F CA -0.106 57.774 58.000 -0.200 0.000 1.120 37 F CB 1.035 39.959 39.000 -0.127 0.000 1.142 37 F HN 0.625 nan 8.300 nan 0.000 0.483 38 Q N 3.859 123.200 119.800 -0.766 0.000 2.432 38 Q HA -0.098 4.247 4.340 0.008 0.000 0.205 38 Q C 0.509 176.115 176.000 -0.656 0.000 0.945 38 Q CA 0.690 56.190 55.803 -0.505 0.000 0.924 38 Q CB -0.038 28.549 28.738 -0.251 0.000 1.016 38 Q HN 0.845 nan 8.270 nan 0.000 0.503 39 N N 0.420 118.258 118.700 -1.436 0.000 2.725 39 N HA -0.212 4.533 4.740 0.008 0.000 0.251 39 N C -0.166 175.109 175.510 -0.392 0.000 1.031 39 N CA 0.712 53.247 53.050 -0.859 0.000 0.720 39 N CB -0.713 37.532 38.487 -0.405 0.000 0.930 39 N HN 0.382 nan 8.380 nan 0.000 0.543 40 R N -0.228 120.043 120.500 -0.382 0.000 2.189 40 R HA -0.102 4.242 4.340 0.008 0.000 0.223 40 R C 0.527 176.766 176.300 -0.101 0.000 1.092 40 R CA 1.445 57.431 56.100 -0.189 0.000 0.989 40 R CB 0.046 30.245 30.300 -0.168 0.000 0.876 40 R HN 0.435 nan 8.270 nan 0.000 0.457 41 E N -0.367 119.793 120.200 -0.067 0.000 2.463 41 E HA 0.097 4.452 4.350 0.008 0.000 0.193 41 E C 0.019 176.615 176.600 -0.007 0.000 1.041 41 E CA -0.025 56.368 56.400 -0.012 0.000 0.879 41 E CB 0.686 30.407 29.700 0.034 0.000 0.997 41 E HN -0.008 nan 8.360 nan 0.000 0.478 42 S N -0.775 114.902 115.700 -0.038 0.000 3.587 42 S HA -0.191 4.283 4.470 0.008 0.000 0.337 42 S C 1.266 175.853 174.600 -0.020 0.000 1.119 42 S CA 0.562 58.741 58.200 -0.036 0.000 0.976 42 S CB -1.911 61.273 63.200 -0.026 0.000 0.922 42 S HN 0.215 nan 8.310 nan 0.000 0.503 43 V N -0.155 119.764 119.914 0.010 0.000 2.379 43 V HA -0.037 4.088 4.120 0.008 0.000 0.245 43 V C 1.408 177.449 176.094 -0.087 0.000 1.044 43 V CA 1.618 63.941 62.300 0.039 0.000 1.036 43 V CB -0.281 31.669 31.823 0.211 0.000 0.664 43 V HN 0.547 nan 8.190 nan 0.000 0.453 44 L N 0.047 121.118 121.223 -0.253 0.000 2.439 44 L HA 0.330 4.674 4.340 0.008 0.000 0.259 44 L C -2.207 174.567 176.870 -0.161 0.000 1.129 44 L CA -1.894 52.696 54.840 -0.416 0.000 0.803 44 L CB -0.119 41.395 42.059 -0.909 0.000 1.161 44 L HN 0.029 nan 8.230 nan 0.000 0.462 45 P HA -0.018 nan 4.420 nan 0.000 0.265 45 P C -0.685 176.639 177.300 0.040 0.000 1.187 45 P CA 0.080 63.186 63.100 0.011 0.000 0.766 45 P CB 0.270 31.992 31.700 0.036 0.000 0.820 46 T N 4.717 119.263 114.554 -0.014 0.000 2.853 46 T HA 0.170 4.525 4.350 0.008 0.000 0.298 46 T C 0.104 174.743 174.700 -0.101 0.000 0.978 46 T CA 0.097 62.182 62.100 -0.024 0.000 1.152 46 T CB -0.113 68.735 68.868 -0.033 0.000 0.914 46 T HN 0.319 nan 8.240 nan 0.000 0.539 47 Q N 1.334 121.063 119.800 -0.118 0.000 2.553 47 Q HA 0.407 4.752 4.340 0.008 0.000 0.293 47 Q C -0.401 175.527 176.000 -0.120 0.000 1.038 47 Q CA -0.780 54.853 55.803 -0.283 0.000 0.777 47 Q CB 1.967 30.235 28.738 -0.784 0.000 1.487 47 Q HN 0.586 nan 8.270 nan 0.000 0.426 48 S N 0.563 116.212 115.700 -0.086 0.000 2.566 48 S HA 0.017 4.492 4.470 0.008 0.000 0.280 48 S C -0.291 174.343 174.600 0.057 0.000 1.343 48 S CA -0.157 58.053 58.200 0.017 0.000 1.036 48 S CB -0.074 63.151 63.200 0.042 0.000 0.866 48 S HN 0.445 nan 8.310 nan 0.000 0.526 49 Y N 1.490 121.778 120.300 -0.019 0.000 2.717 49 Y HA 0.310 4.863 4.550 0.005 0.000 0.330 49 Y C 1.331 177.223 175.900 -0.013 0.000 1.217 49 Y CA 1.443 59.529 58.100 -0.024 0.000 1.506 49 Y CB -0.198 38.239 38.460 -0.038 0.000 1.268 49 Y HN 0.884 nan 8.280 nan 0.000 0.561 50 G N 3.869 112.311 108.800 -0.597 0.000 2.213 50 G HA2 -0.396 3.568 3.960 0.008 0.000 0.226 50 G HA3 -0.396 3.568 3.960 0.008 0.000 0.226 50 G C 0.712 175.464 174.900 -0.246 0.000 0.992 50 G CA 0.354 45.193 45.100 -0.436 0.000 0.632 50 G HN 0.785 nan 8.290 nan 0.000 0.511 51 Y N 0.617 120.735 120.300 -0.304 0.000 2.224 51 Y HA 0.307 4.858 4.550 0.002 0.000 0.289 51 Y C 1.096 176.803 175.900 -0.322 0.000 1.146 51 Y CA 1.470 59.376 58.100 -0.324 0.000 1.182 51 Y CB 0.038 38.200 38.460 -0.496 0.000 0.983 51 Y HN 0.356 nan 8.280 nan 0.000 0.524 52 Y N -0.276 120.014 120.300 -0.016 0.000 2.387 52 Y HA 0.428 4.986 4.550 0.013 0.000 0.336 52 Y C -0.506 175.214 175.900 -0.300 0.000 1.067 52 Y CA -0.918 57.200 58.100 0.029 0.000 1.114 52 Y CB 1.169 39.761 38.460 0.219 0.000 1.208 52 Y HN -0.068 nan 8.280 nan 0.000 0.458 53 H N -0.202 119.014 119.070 0.244 0.000 2.797 53 H HA 0.414 4.974 4.556 0.006 0.000 0.372 53 H C -1.180 174.158 175.328 0.017 0.000 1.168 53 H CA -1.266 54.821 56.048 0.064 0.000 1.163 53 H CB 1.855 31.614 29.762 -0.005 0.000 1.778 53 H HN 0.613 nan 8.280 nan 0.000 0.551 54 E N 0.981 121.096 120.200 -0.142 0.000 2.288 54 E HA 0.561 4.916 4.350 0.008 0.000 0.268 54 E C -1.540 174.706 176.600 -0.590 0.000 0.885 54 E CA -0.959 55.349 56.400 -0.155 0.000 0.767 54 E CB 2.216 31.929 29.700 0.023 0.000 1.220 54 E HN 0.468 nan 8.360 nan 0.000 0.427 55 Y N 0.146 120.444 120.300 -0.005 0.000 2.492 55 Y HA 0.292 4.845 4.550 0.006 0.000 0.346 55 Y C -0.147 175.751 175.900 -0.004 0.000 0.997 55 Y CA -1.141 56.933 58.100 -0.043 0.000 1.025 55 Y CB 2.570 41.004 38.460 -0.043 0.000 1.263 55 Y HN 0.446 nan 8.280 nan 0.000 0.454 56 T N 2.609 117.256 114.554 0.154 0.000 2.916 56 T HA 0.265 4.619 4.350 0.008 0.000 0.303 56 T C -0.216 174.581 174.700 0.161 0.000 1.025 56 T CA -0.316 61.850 62.100 0.110 0.000 1.142 56 T CB 0.392 69.352 68.868 0.154 0.000 0.947 56 T HN 0.320 nan 8.240 nan 0.000 0.544 57 V N 5.437 125.411 119.914 0.099 0.000 2.318 57 V HA 0.213 4.337 4.120 0.008 0.000 0.271 57 V C 0.531 176.696 176.094 0.119 0.000 1.030 57 V CA -0.919 61.462 62.300 0.135 0.000 0.844 57 V CB 0.600 32.528 31.823 0.175 0.000 1.015 57 V HN 0.740 nan 8.190 nan 0.000 0.460 58 I N 4.164 124.824 120.570 0.149 0.000 2.775 58 I HA 0.022 4.197 4.170 0.008 0.000 0.290 58 I C 0.866 177.045 176.117 0.103 0.000 1.203 58 I CA 0.911 62.302 61.300 0.151 0.000 1.433 58 I CB 0.721 38.816 38.000 0.158 0.000 1.354 58 I HN 0.538 nan 8.210 nan 0.000 0.579 59 T N 8.261 122.866 114.554 0.085 0.000 2.801 59 T HA 0.312 4.667 4.350 0.008 0.000 0.306 59 T C -2.179 172.557 174.700 0.061 0.000 1.020 59 T CA -1.199 60.938 62.100 0.062 0.000 0.948 59 T CB 0.898 69.790 68.868 0.039 0.000 0.962 59 T HN 0.332 nan 8.240 nan 0.000 0.465 60 P HA 0.250 nan 4.420 nan 0.000 0.265 60 P C 1.173 178.496 177.300 0.038 0.000 1.193 60 P CA 0.819 63.947 63.100 0.046 0.000 0.765 60 P CB 0.386 32.108 31.700 0.037 0.000 0.823 61 G N 1.666 110.489 108.800 0.038 0.000 2.253 61 G HA2 -0.225 3.740 3.960 0.008 0.000 0.251 61 G HA3 -0.225 3.740 3.960 0.008 0.000 0.251 61 G C 0.472 175.390 174.900 0.031 0.000 0.998 61 G CA 0.027 45.145 45.100 0.030 0.000 0.621 61 G HN 0.873 nan 8.290 nan 0.000 0.524 62 A N 0.553 123.395 122.820 0.036 0.000 2.440 62 A HA 0.636 4.961 4.320 0.008 0.000 0.251 62 A C 1.407 179.015 177.584 0.040 0.000 1.089 62 A CA 0.966 53.022 52.037 0.030 0.000 0.779 62 A CB 0.187 19.204 19.000 0.028 0.000 1.022 62 A HN 1.145 nan 8.150 nan 0.000 0.492 63 R N 1.283 121.800 120.500 0.029 0.000 2.240 63 R HA 0.032 4.376 4.340 0.008 0.000 0.203 63 R C 0.725 177.049 176.300 0.039 0.000 1.011 63 R CA 1.137 57.258 56.100 0.035 0.000 1.007 63 R CB -0.575 29.739 30.300 0.024 0.000 0.911 63 R HN 0.689 nan 8.270 nan 0.000 0.468 64 T N -2.510 112.058 114.554 0.022 0.000 2.892 64 T HA 0.311 4.666 4.350 0.008 0.000 0.280 64 T C 0.889 175.579 174.700 -0.016 0.000 1.004 64 T CA -1.001 61.101 62.100 0.004 0.000 0.950 64 T CB 1.414 70.271 68.868 -0.018 0.000 1.309 64 T HN 0.027 nan 8.240 nan 0.000 0.592 65 R N 0.081 120.510 120.500 -0.119 0.000 2.328 65 R HA 0.233 4.578 4.340 0.008 0.000 0.207 65 R C 1.462 177.693 176.300 -0.116 0.000 1.056 65 R CA 0.774 56.717 56.100 -0.262 0.000 1.016 65 R CB -1.058 28.942 30.300 -0.500 0.000 0.872 65 R HN 1.005 nan 8.270 nan 0.000 0.471 66 G N -0.278 108.493 108.800 -0.049 0.000 2.693 66 G HA2 -0.325 3.639 3.960 0.008 0.000 0.226 66 G HA3 -0.325 3.639 3.960 0.008 0.000 0.226 66 G C 0.371 175.268 174.900 -0.005 0.000 1.354 66 G CA 0.055 45.140 45.100 -0.025 0.000 0.873 66 G HN 0.269 nan 8.290 nan 0.000 0.562 67 T N -2.419 112.112 114.554 -0.039 0.000 3.084 67 T HA 0.485 4.839 4.350 0.008 0.000 0.270 67 T C 0.741 175.280 174.700 -0.269 0.000 1.008 67 T CA 0.379 62.436 62.100 -0.071 0.000 0.900 67 T CB 0.154 68.995 68.868 -0.044 0.000 1.084 67 T HN 0.697 nan 8.240 nan 0.000 0.538 68 R N 1.468 121.827 120.500 -0.236 0.000 2.393 68 R HA 0.746 5.090 4.340 0.008 0.000 0.310 68 R C -0.388 175.716 176.300 -0.326 0.000 0.968 68 R CA -0.827 55.080 56.100 -0.322 0.000 0.867 68 R CB 1.115 31.358 30.300 -0.095 0.000 1.124 68 R HN 0.101 nan 8.270 nan 0.000 0.450 69 R N 2.502 122.719 120.500 -0.471 0.000 2.739 69 R HA 0.473 4.817 4.340 0.008 0.000 0.271 69 R C -0.819 175.385 176.300 -0.160 0.000 1.010 69 R CA -0.851 55.085 56.100 -0.274 0.000 0.897 69 R CB 1.775 31.845 30.300 -0.383 0.000 1.236 69 R HN 0.520 nan 8.270 nan 0.000 0.466 70 I N 2.331 122.943 120.570 0.070 0.000 2.404 70 I HA 0.333 4.507 4.170 0.008 0.000 0.293 70 I C -0.447 175.809 176.117 0.232 0.000 0.992 70 I CA -1.028 60.381 61.300 0.181 0.000 1.149 70 I CB 1.545 39.668 38.000 0.206 0.000 1.315 70 I HN 0.279 nan 8.210 nan 0.000 0.446 71 I N 5.317 126.017 120.570 0.217 0.000 2.354 71 I HA 0.225 4.400 4.170 0.008 0.000 0.292 71 I C 0.601 176.916 176.117 0.329 0.000 0.989 71 I CA -0.339 61.072 61.300 0.186 0.000 1.188 71 I CB 1.644 39.547 38.000 -0.162 0.000 1.342 71 I HN 0.521 nan 8.210 nan 0.000 0.457 72 T N 2.472 117.256 114.554 0.383 0.000 2.882 72 T HA 0.825 5.180 4.350 0.008 0.000 0.287 72 T C 0.266 175.215 174.700 0.415 0.000 0.992 72 T CA -0.707 61.586 62.100 0.322 0.000 1.076 72 T CB 1.473 70.499 68.868 0.262 0.000 0.961 72 T HN 0.689 nan 8.240 nan 0.000 0.490 73 G N 0.623 109.611 108.800 0.314 0.000 2.601 73 G HA2 0.448 4.413 3.960 0.008 0.000 0.317 73 G HA3 0.448 4.413 3.960 0.008 0.000 0.317 73 G C 0.237 174.977 174.900 -0.267 0.000 1.246 73 G CA -0.837 44.290 45.100 0.044 0.000 1.012 73 G HN 0.793 nan 8.290 nan 0.000 0.494 74 E N -0.539 119.187 120.200 -0.790 0.000 2.371 74 E HA 0.160 4.515 4.350 0.008 0.000 0.194 74 E C 1.467 177.964 176.600 -0.173 0.000 1.012 74 E CA 0.200 56.320 56.400 -0.468 0.000 0.860 74 E CB 0.321 29.650 29.700 -0.618 0.000 0.811 74 E HN 0.465 nan 8.360 nan 0.000 0.502 75 A N 1.676 124.467 122.820 -0.049 0.000 2.313 75 A HA 0.190 4.514 4.320 0.008 0.000 0.261 75 A C 0.531 178.109 177.584 -0.010 0.000 1.090 75 A CA -0.440 51.608 52.037 0.017 0.000 0.807 75 A CB 0.122 19.175 19.000 0.089 0.000 1.055 75 A HN 0.151 nan 8.150 nan 0.000 0.492 76 T N 0.199 114.750 114.554 -0.006 0.000 2.902 76 T HA 0.280 4.634 4.350 0.008 0.000 0.301 76 T C 0.302 174.987 174.700 -0.026 0.000 1.012 76 T CA 0.369 62.459 62.100 -0.017 0.000 1.151 76 T CB 0.487 69.349 68.868 -0.011 0.000 0.946 76 T HN 0.753 nan 8.240 nan 0.000 0.542 77 Q N -0.842 118.935 119.800 -0.038 0.000 2.468 77 Q HA -0.217 4.128 4.340 0.008 0.000 0.256 77 Q C 0.001 175.947 176.000 -0.090 0.000 0.984 77 Q CA 1.155 56.926 55.803 -0.053 0.000 1.110 77 Q CB -1.226 27.485 28.738 -0.044 0.000 1.527 77 Q HN 0.981 nan 8.270 nan 0.000 0.535 78 E N 1.568 121.714 120.200 -0.089 0.000 1.814 78 E HA 0.065 4.420 4.350 0.008 0.000 0.264 78 E C -0.782 175.680 176.600 -0.231 0.000 1.179 78 E CA 0.030 56.327 56.400 -0.171 0.000 0.972 78 E CB 0.349 30.038 29.700 -0.018 0.000 1.077 78 E HN 0.071 nan 8.360 nan 0.000 0.417 79 D N 3.753 123.947 120.400 -0.343 0.000 2.757 79 D HA 0.186 4.830 4.640 0.008 0.000 0.249 79 D C -1.063 175.062 176.300 -0.291 0.000 1.168 79 D CA -0.401 53.482 54.000 -0.195 0.000 0.870 79 D CB 1.231 41.992 40.800 -0.064 0.000 1.411 79 D HN 0.338 nan 8.370 nan 0.000 0.525 80 Y N 0.753 121.125 120.300 0.120 0.000 2.393 80 Y HA 0.311 4.864 4.550 0.006 0.000 0.341 80 Y C -0.399 175.657 175.900 0.260 0.000 0.988 80 Y CA -1.130 57.069 58.100 0.164 0.000 1.078 80 Y CB 1.695 40.187 38.460 0.053 0.000 1.203 80 Y HN 0.338 nan 8.280 nan 0.000 0.453 81 Y N 1.967 122.442 120.300 0.292 0.000 2.342 81 Y HA 0.522 5.076 4.550 0.007 0.000 0.334 81 Y C -0.160 175.792 175.900 0.085 0.000 1.067 81 Y CA -0.352 57.840 58.100 0.153 0.000 1.128 81 Y CB 1.474 39.975 38.460 0.068 0.000 1.200 81 Y HN 0.634 nan 8.280 nan 0.000 0.464 82 T N 3.488 117.595 114.554 -0.745 0.000 2.841 82 T HA 0.478 4.833 4.350 0.008 0.000 0.283 82 T C 0.483 174.506 174.700 -1.128 0.000 1.000 82 T CA -0.138 61.417 62.100 -0.909 0.000 0.977 82 T CB 0.963 69.109 68.868 -1.203 0.000 0.979 82 T HN 0.895 nan 8.240 nan 0.000 0.446 83 G N 1.964 110.372 108.800 -0.654 0.000 3.159 83 G HA2 0.193 4.157 3.960 0.008 0.000 0.232 83 G HA3 0.193 4.157 3.960 0.008 0.000 0.232 83 G C 0.216 174.962 174.900 -0.256 0.000 1.116 83 G CA -0.115 44.763 45.100 -0.370 0.000 0.767 83 G HN 0.777 nan 8.290 nan 0.000 0.547 84 D N -1.897 118.317 120.400 -0.310 0.000 2.804 84 D HA 0.092 4.737 4.640 0.008 0.000 0.308 84 D C 0.498 176.700 176.300 -0.164 0.000 1.371 84 D CA -1.129 52.758 54.000 -0.188 0.000 0.823 84 D CB -1.055 39.662 40.800 -0.138 0.000 1.126 84 D HN 0.177 nan 8.370 nan 0.000 0.467 85 H N 0.917 119.733 119.070 -0.423 0.000 2.756 85 H HA -0.280 4.281 4.556 0.008 0.000 0.315 85 H C -0.605 174.594 175.328 -0.216 0.000 1.210 85 H CA 1.220 57.018 56.048 -0.417 0.000 1.150 85 H CB -1.438 28.243 29.762 -0.135 0.000 1.463 85 H HN 0.483 nan 8.280 nan 0.000 0.427 86 Y N -4.516 115.543 120.300 -0.402 0.000 4.879 86 Y HA -0.358 4.197 4.550 0.008 0.000 0.247 86 Y C 1.697 177.419 175.900 -0.296 0.000 0.985 86 Y CA 1.269 59.101 58.100 -0.447 0.000 2.000 86 Y CB -2.008 36.425 38.460 -0.044 0.000 1.519 86 Y HN 0.430 nan 8.280 nan 0.000 0.613 87 A N 0.051 122.777 122.820 -0.156 0.000 1.872 87 A HA 0.178 4.503 4.320 0.008 0.000 0.214 87 A C 1.433 178.952 177.584 -0.107 0.000 1.187 87 A CA 1.880 53.881 52.037 -0.061 0.000 0.614 87 A CB -0.221 18.755 19.000 -0.041 0.000 0.826 87 A HN 0.694 nan 8.150 nan 0.000 0.442 88 T N -4.120 110.275 114.554 -0.265 0.000 2.906 88 T HA 0.701 5.056 4.350 0.008 0.000 0.295 88 T C -0.893 173.557 174.700 -0.417 0.000 1.061 88 T CA -0.711 61.285 62.100 -0.173 0.000 1.000 88 T CB 1.522 70.349 68.868 -0.069 0.000 1.103 88 T HN 0.091 nan 8.240 nan 0.000 0.486 89 F N 0.181 120.118 119.950 -0.022 0.000 2.599 89 F HA 0.743 5.277 4.527 0.010 0.000 0.311 89 F C 0.305 176.159 175.800 0.090 0.000 1.076 89 F CA -0.819 57.181 58.000 0.001 0.000 0.937 89 F CB 2.737 41.692 39.000 -0.075 0.000 1.282 89 F HN 0.740 nan 8.300 nan 0.000 0.460 90 S N 1.809 117.735 115.700 0.377 0.000 2.526 90 S HA 0.626 5.101 4.470 0.008 0.000 0.293 90 S C -1.494 173.319 174.600 0.355 0.000 1.092 90 S CA -0.571 57.814 58.200 0.308 0.000 0.980 90 S CB 1.212 64.541 63.200 0.216 0.000 1.048 90 S HN 0.581 nan 8.310 nan 0.000 0.483 91 L N 5.536 126.929 121.223 0.283 0.000 2.410 91 L HA 0.479 4.824 4.340 0.008 0.000 0.273 91 L C -0.599 176.302 176.870 0.052 0.000 1.152 91 L CA 0.383 55.286 54.840 0.104 0.000 0.855 91 L CB 0.058 42.153 42.059 0.060 0.000 1.129 91 L HN 0.613 nan 8.230 nan 0.000 0.463 92 I N 4.616 125.186 120.570 -0.000 0.000 2.416 92 I HA 0.125 4.299 4.170 0.008 0.000 0.288 92 I C -0.104 175.997 176.117 -0.025 0.000 1.051 92 I CA -0.123 61.178 61.300 0.000 0.000 1.375 92 I CB 0.703 38.705 38.000 0.005 0.000 1.407 92 I HN 0.573 nan 8.210 nan 0.000 0.516 93 D N 6.286 126.676 120.400 -0.018 0.000 2.412 93 D HA 0.143 4.787 4.640 0.008 0.000 0.224 93 D C 0.548 176.833 176.300 -0.025 0.000 1.093 93 D CA -0.252 53.736 54.000 -0.020 0.000 0.850 93 D CB 1.135 41.929 40.800 -0.011 0.000 1.046 93 D HN 0.479 nan 8.370 nan 0.000 0.507 94 Q N 1.255 121.039 119.800 -0.027 0.000 2.488 94 Q HA -0.040 4.304 4.340 0.008 0.000 0.211 94 Q C 1.466 177.452 176.000 -0.023 0.000 0.967 94 Q CA 0.823 56.610 55.803 -0.027 0.000 0.926 94 Q CB 0.232 28.953 28.738 -0.028 0.000 0.992 94 Q HN 0.539 nan 8.270 nan 0.000 0.506 95 T N -3.059 111.483 114.554 -0.020 0.000 3.107 95 T HA 0.107 4.461 4.350 0.008 0.000 0.249 95 T C 0.816 175.506 174.700 -0.016 0.000 1.096 95 T CA -0.056 62.034 62.100 -0.016 0.000 1.012 95 T CB -0.357 68.504 68.868 -0.013 0.000 0.977 95 T HN 0.372 nan 8.240 nan 0.000 0.527 96 c N 0.000 118.589 118.600 -0.018 0.000 2.653 96 c HA 0.000 4.575 4.570 0.008 0.000 0.325 96 c CA 0.000 56.318 56.329 -0.018 0.000 1.963 96 c CB 0.000 42.501 42.510 -0.014 0.000 2.134 96 c HN 0.000 nan 8.230 nan 0.000 0.568