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 1tbu_1_D DATA FIRST_RESID 14 DATA SEQUENCE ILELVPLSPT SFVTKYLXXX XXXXXGTFGG TLVSQSLLAS LHTVPLNFFP DATA SEQUENCE TSLHSYFIKG GDPRTKITYH VQNLRNGRNF IHKQVSAYQH DKLIFTSMIL DATA SEQUENCE FAVQR 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 14 I HA 0.000 nan 4.170 nan 0.000 0.288 14 I C 0.000 176.168 176.117 0.085 0.000 1.063 14 I CA 0.000 61.340 61.300 0.068 0.000 1.566 14 I CB 0.000 38.027 38.000 0.045 0.000 1.214 15 L N 4.561 125.837 121.223 0.088 0.000 4.130 15 L HA -0.260 4.081 4.340 0.000 0.000 0.472 15 L C 0.972 177.908 176.870 0.110 0.000 1.067 15 L CA 0.911 55.807 54.840 0.093 0.000 0.946 15 L CB -1.073 40.999 42.059 0.021 0.000 1.844 15 L HN 0.672 nan 8.230 nan 0.000 1.041 16 E N 0.424 120.717 120.200 0.156 0.000 2.502 16 E HA 0.129 4.479 4.350 0.000 0.000 0.261 16 E C 0.006 176.640 176.600 0.057 0.000 0.974 16 E CA 0.135 56.595 56.400 0.101 0.000 0.936 16 E CB 0.518 30.277 29.700 0.098 0.000 0.926 16 E HN 0.288 nan 8.360 nan 0.000 0.459 17 L N 2.962 124.224 121.223 0.066 0.000 2.322 17 L HA 0.487 4.828 4.340 0.000 0.000 0.269 17 L C -0.568 176.364 176.870 0.102 0.000 1.012 17 L CA -1.179 53.725 54.840 0.107 0.000 0.815 17 L CB 1.808 43.964 42.059 0.162 0.000 1.295 17 L HN 0.264 nan 8.230 nan 0.000 0.438 18 V N 1.559 121.538 119.914 0.108 0.000 2.384 18 V HA 0.328 4.448 4.120 0.000 0.000 0.287 18 V C -2.289 173.828 176.094 0.039 0.000 1.020 18 V CA -1.800 60.524 62.300 0.040 0.000 0.850 18 V CB 1.504 33.313 31.823 -0.023 0.000 0.987 18 V HN 0.570 nan 8.190 nan 0.000 0.436 19 P HA 0.257 nan 4.420 nan 0.000 0.271 19 P C 0.475 177.607 177.300 -0.281 0.000 1.226 19 P CA 0.049 62.935 63.100 -0.356 0.000 0.765 19 P CB 0.705 32.229 31.700 -0.294 0.000 0.835 20 L N 1.219 122.237 121.223 -0.342 0.000 2.513 20 L HA 0.146 4.486 4.340 0.000 0.000 0.222 20 L C 1.087 177.831 176.870 -0.210 0.000 1.096 20 L CA 0.495 55.213 54.840 -0.203 0.000 0.857 20 L CB -0.077 41.904 42.059 -0.131 0.000 1.026 20 L HN 0.484 nan 8.230 nan 0.000 0.469 21 S N -2.513 112.992 115.700 -0.325 0.000 2.727 21 S HA 0.397 4.867 4.470 0.000 0.000 0.278 21 S C -2.326 172.104 174.600 -0.284 0.000 1.186 21 S CA -0.806 57.254 58.200 -0.233 0.000 0.836 21 S CB 0.929 64.042 63.200 -0.146 0.000 1.186 21 S HN -0.255 nan 8.310 nan 0.000 0.499 22 P HA 0.014 nan 4.420 nan 0.000 0.218 22 P C 0.798 178.086 177.300 -0.020 0.000 1.146 22 P CA 1.458 64.515 63.100 -0.070 0.000 0.813 22 P CB -0.183 31.501 31.700 -0.026 0.000 0.778 23 T N -1.748 112.759 114.554 -0.077 0.000 3.058 23 T HA 0.199 4.549 4.350 0.000 0.000 0.278 23 T C 0.240 175.029 174.700 0.148 0.000 0.974 23 T CA 0.026 62.191 62.100 0.107 0.000 0.893 23 T CB 0.268 69.180 68.868 0.074 0.000 1.138 23 T HN 0.028 nan 8.240 nan 0.000 0.529 24 S N 0.603 116.159 115.700 -0.240 0.000 2.569 24 S HA 0.834 5.304 4.470 0.000 0.000 0.280 24 S C -1.640 172.619 174.600 -0.569 0.000 1.111 24 S CA -0.643 57.519 58.200 -0.063 0.000 0.887 24 S CB 1.763 65.055 63.200 0.153 0.000 1.095 24 S HN 0.205 nan 8.310 nan 0.000 0.476 25 F N 0.211 120.212 119.950 0.086 0.000 2.628 25 F HA 0.578 5.105 4.527 0.000 0.000 0.309 25 F C -0.665 175.198 175.800 0.106 0.000 1.108 25 F CA -0.872 57.181 58.000 0.088 0.000 0.971 25 F CB 1.490 40.559 39.000 0.115 0.000 1.279 25 F HN 0.305 nan 8.300 nan 0.000 0.441 26 V N 0.278 120.327 119.914 0.224 0.000 2.815 26 V HA 0.562 4.682 4.120 0.000 0.000 0.314 26 V C -0.283 175.908 176.094 0.162 0.000 1.064 26 V CA -1.199 61.189 62.300 0.146 0.000 0.952 26 V CB 2.135 33.987 31.823 0.048 0.000 1.020 26 V HN 0.837 nan 8.190 nan 0.000 0.439 27 T N 0.092 114.736 114.554 0.151 0.000 2.902 27 T HA 0.106 4.456 4.350 0.000 0.000 0.301 27 T C 0.794 175.515 174.700 0.036 0.000 1.012 27 T CA -0.071 62.105 62.100 0.126 0.000 1.151 27 T CB 0.792 69.746 68.868 0.142 0.000 0.946 27 T HN 0.832 nan 8.240 nan 0.000 0.542 28 K N 2.078 122.452 120.400 -0.043 0.000 2.116 28 K HA 0.057 4.377 4.320 0.000 0.000 0.203 28 K C -0.207 176.243 176.600 -0.249 0.000 1.052 28 K CA 0.553 56.697 56.287 -0.239 0.000 0.952 28 K CB 0.126 32.334 32.500 -0.487 0.000 0.729 28 K HN 0.780 nan 8.250 nan 0.000 0.446 29 Y N -0.383 119.949 120.300 0.052 0.000 2.650 29 Y HA 0.601 5.151 4.550 0.000 0.000 0.331 29 Y C -0.104 175.824 175.900 0.047 0.000 1.082 29 Y CA -1.319 56.807 58.100 0.044 0.000 1.171 29 Y CB 1.718 40.203 38.460 0.041 0.000 1.326 29 Y HN -0.111 nan 8.280 nan 0.000 0.513 40 T N 0.393 115.024 114.554 0.128 0.000 3.023 40 T HA 0.025 4.375 4.350 0.000 0.000 0.266 40 T C 1.787 176.576 174.700 0.148 0.000 1.093 40 T CA 0.679 62.843 62.100 0.106 0.000 1.129 40 T CB -0.045 68.874 68.868 0.086 0.000 0.899 40 T HN 0.260 nan 8.240 nan 0.000 0.491 41 F N 2.539 122.504 119.950 0.025 0.000 2.113 41 F HA 0.095 4.622 4.527 0.000 0.000 0.297 41 F C 2.405 178.188 175.800 -0.029 0.000 1.103 41 F CA 0.994 58.996 58.000 0.003 0.000 1.248 41 F CB -1.019 37.997 39.000 0.025 0.000 0.999 41 F HN 0.173 nan 8.300 nan 0.000 0.475 42 G N -0.425 108.420 108.800 0.076 0.000 2.476 42 G HA2 -0.263 3.697 3.960 0.000 0.000 0.218 42 G HA3 -0.263 3.697 3.960 0.000 0.000 0.218 42 G C 1.962 176.774 174.900 -0.147 0.000 1.164 42 G CA 0.798 45.913 45.100 0.025 0.000 0.768 42 G HN 0.618 nan 8.290 nan 0.000 0.560 43 G N -0.372 108.415 108.800 -0.022 0.000 2.448 43 G HA2 -0.087 3.873 3.960 0.000 0.000 0.219 43 G HA3 -0.087 3.873 3.960 0.000 0.000 0.219 43 G C 1.789 176.612 174.900 -0.128 0.000 1.127 43 G CA 1.688 46.760 45.100 -0.047 0.000 0.766 43 G HN 0.410 nan 8.290 nan 0.000 0.552 44 T N 1.069 115.517 114.554 -0.175 0.000 2.770 44 T HA 0.013 4.364 4.350 0.000 0.000 0.263 44 T C 2.453 176.957 174.700 -0.327 0.000 1.039 44 T CA 0.713 62.696 62.100 -0.196 0.000 1.142 44 T CB -0.176 68.620 68.868 -0.120 0.000 0.868 44 T HN 0.158 nan 8.240 nan 0.000 0.435 45 L N 0.767 121.624 121.223 -0.610 0.000 2.042 45 L HA -0.114 4.226 4.340 0.000 0.000 0.210 45 L C 2.603 179.144 176.870 -0.549 0.000 1.076 45 L CA 1.007 55.372 54.840 -0.790 0.000 0.749 45 L CB -0.653 40.374 42.059 -1.720 0.000 0.893 45 L HN 0.145 nan 8.230 nan 0.000 0.432 46 V N -1.452 118.201 119.914 -0.434 0.000 2.323 46 V HA -0.237 3.883 4.120 0.000 0.000 0.244 46 V C 2.540 178.551 176.094 -0.138 0.000 1.041 46 V CA 1.841 64.059 62.300 -0.138 0.000 1.025 46 V CB -0.297 31.501 31.823 -0.042 0.000 0.656 46 V HN 0.350 nan 8.190 nan 0.000 0.451 47 S N -0.447 115.159 115.700 -0.157 0.000 2.359 47 S HA -0.320 4.150 4.470 0.000 0.000 0.223 47 S C 2.022 176.503 174.600 -0.200 0.000 1.039 47 S CA 1.952 60.068 58.200 -0.141 0.000 1.042 47 S CB -0.353 62.781 63.200 -0.110 0.000 0.915 47 S HN 0.650 nan 8.310 nan 0.000 0.439 48 Q N 0.495 120.129 119.800 -0.276 0.000 2.119 48 Q HA -0.076 4.264 4.340 0.000 0.000 0.201 48 Q C 2.573 178.172 176.000 -0.669 0.000 0.972 48 Q CA 1.497 57.035 55.803 -0.443 0.000 0.847 48 Q CB -0.243 28.215 28.738 -0.467 0.000 0.903 48 Q HN 0.700 nan 8.270 nan 0.000 0.433 49 S N 0.547 115.929 115.700 -0.531 0.000 2.402 49 S HA -0.127 4.343 4.470 0.000 0.000 0.229 49 S C 1.892 176.371 174.600 -0.202 0.000 1.021 49 S CA 0.740 58.715 58.200 -0.374 0.000 0.974 49 S CB -0.209 62.998 63.200 0.012 0.000 0.800 49 S HN 0.313 nan 8.310 nan 0.000 0.484 50 L N 1.115 122.243 121.223 -0.157 0.000 2.109 50 L HA 0.280 4.620 4.340 0.000 0.000 0.207 50 L C 2.181 178.975 176.870 -0.127 0.000 1.086 50 L CA 1.338 56.127 54.840 -0.085 0.000 0.760 50 L CB -0.669 41.345 42.059 -0.075 0.000 0.910 50 L HN 0.348 nan 8.230 nan 0.000 0.437 51 L N -0.615 120.475 121.223 -0.222 0.000 2.027 51 L HA -0.151 4.189 4.340 0.000 0.000 0.206 51 L C 2.710 179.350 176.870 -0.385 0.000 1.074 51 L CA 1.174 55.848 54.840 -0.277 0.000 0.745 51 L CB -0.955 40.970 42.059 -0.224 0.000 0.898 51 L HN 0.359 nan 8.230 nan 0.000 0.433 52 A N 0.362 122.891 122.820 -0.485 0.000 1.873 52 A HA -0.292 4.028 4.320 0.000 0.000 0.218 52 A C 2.530 179.841 177.584 -0.455 0.000 1.193 52 A CA 2.568 54.146 52.037 -0.764 0.000 0.629 52 A CB -0.994 17.609 19.000 -0.661 0.000 0.826 52 A HN 0.537 nan 8.150 nan 0.000 0.447 53 S N -0.300 115.289 115.700 -0.184 0.000 2.402 53 S HA -0.030 4.440 4.470 0.000 0.000 0.229 53 S C 1.817 176.349 174.600 -0.114 0.000 1.021 53 S CA 1.339 59.524 58.200 -0.024 0.000 0.974 53 S CB -0.658 62.666 63.200 0.206 0.000 0.800 53 S HN 0.422 nan 8.310 nan 0.000 0.484 54 L N 0.378 121.530 121.223 -0.119 0.000 2.275 54 L HA -0.013 4.327 4.340 0.000 0.000 0.215 54 L C 2.161 178.869 176.870 -0.270 0.000 1.119 54 L CA 1.265 55.991 54.840 -0.189 0.000 0.790 54 L CB -0.479 41.472 42.059 -0.178 0.000 0.919 54 L HN 0.444 nan 8.230 nan 0.000 0.443 55 H N -1.881 117.100 119.070 -0.148 0.000 2.547 55 H HA -0.024 4.533 4.556 0.000 0.000 0.266 55 H C 1.755 177.076 175.328 -0.011 0.000 0.988 55 H CA 1.072 57.084 56.048 -0.061 0.000 1.147 55 H CB 0.352 30.104 29.762 -0.018 0.000 1.365 55 H HN 0.308 nan 8.280 nan 0.000 0.589 56 T N -2.061 112.497 114.554 0.007 0.000 3.054 56 T HA 0.172 4.522 4.350 0.000 0.000 0.255 56 T C 0.454 175.045 174.700 -0.182 0.000 1.035 56 T CA -0.008 62.075 62.100 -0.028 0.000 0.941 56 T CB -0.323 68.543 68.868 -0.002 0.000 1.026 56 T HN 0.079 nan 8.240 nan 0.000 0.533 57 V N -1.251 118.493 119.914 -0.283 0.000 2.815 57 V HA 0.807 4.927 4.120 0.000 0.000 0.314 57 V C -2.994 172.962 176.094 -0.231 0.000 1.064 57 V CA -2.871 59.183 62.300 -0.409 0.000 0.952 57 V CB 1.220 32.610 31.823 -0.721 0.000 1.020 57 V HN -0.091 nan 8.190 nan 0.000 0.439 58 P HA 0.201 nan 4.420 nan 0.000 0.271 58 P C 0.821 178.148 177.300 0.045 0.000 1.233 58 P CA -0.397 62.718 63.100 0.025 0.000 0.789 58 P CB 0.524 32.331 31.700 0.177 0.000 0.951 59 L N 1.435 122.666 121.223 0.014 0.000 2.021 59 L HA -0.209 4.131 4.340 0.000 0.000 0.215 59 L C 1.015 177.802 176.870 -0.139 0.000 1.074 59 L CA 2.061 56.874 54.840 -0.045 0.000 0.760 59 L CB -0.714 41.350 42.059 0.007 0.000 0.889 59 L HN 0.324 nan 8.230 nan 0.000 0.433 60 N N -0.961 117.697 118.700 -0.070 0.000 2.376 60 N HA 0.127 4.868 4.740 0.000 0.000 0.249 60 N C -0.996 174.299 175.510 -0.359 0.000 1.140 60 N CA 0.068 53.029 53.050 -0.148 0.000 0.870 60 N CB 0.000 38.430 38.487 -0.096 0.000 1.124 60 N HN 0.167 nan 8.380 nan 0.000 0.505 61 F N 0.286 120.052 119.950 -0.306 0.000 2.411 61 F HA 0.444 4.971 4.527 0.000 0.000 0.352 61 F C 0.002 175.638 175.800 -0.273 0.000 1.123 61 F CA -0.670 57.243 58.000 -0.144 0.000 1.044 61 F CB 0.808 39.732 39.000 -0.125 0.000 1.135 61 F HN -0.152 nan 8.300 nan 0.000 0.461 62 F N 3.991 124.153 119.950 0.353 0.000 2.563 62 F HA 0.501 5.029 4.527 0.000 0.000 0.316 62 F C -2.151 173.751 175.800 0.170 0.000 1.076 62 F CA -2.565 55.598 58.000 0.271 0.000 0.921 62 F CB 1.949 41.004 39.000 0.092 0.000 1.209 62 F HN 0.242 nan 8.300 nan 0.000 0.462 63 P HA 0.048 nan 4.420 nan 0.000 0.267 63 P C 0.310 177.535 177.300 -0.124 0.000 1.205 63 P CA 0.126 63.010 63.100 -0.361 0.000 0.765 63 P CB 0.871 32.339 31.700 -0.386 0.000 0.828 64 T N -0.839 113.631 114.554 -0.140 0.000 3.033 64 T HA 0.151 4.501 4.350 0.000 0.000 0.248 64 T C 0.742 175.367 174.700 -0.125 0.000 1.040 64 T CA 0.434 62.488 62.100 -0.078 0.000 1.133 64 T CB -0.134 68.719 68.868 -0.026 0.000 0.895 64 T HN 0.595 nan 8.240 nan 0.000 0.465 65 S N 0.114 115.704 115.700 -0.183 0.000 2.588 65 S HA 0.718 5.188 4.470 0.000 0.000 0.269 65 S C -1.684 172.729 174.600 -0.312 0.000 1.157 65 S CA -1.050 57.011 58.200 -0.232 0.000 0.824 65 S CB 2.023 65.129 63.200 -0.158 0.000 1.126 65 S HN 0.674 nan 8.310 nan 0.000 0.464 66 L N 1.495 122.430 121.223 -0.480 0.000 2.472 66 L HA 0.683 5.024 4.340 0.000 0.000 0.260 66 L C -1.923 174.563 176.870 -0.639 0.000 0.963 66 L CA -0.489 54.118 54.840 -0.388 0.000 0.829 66 L CB 1.968 43.882 42.059 -0.241 0.000 1.348 66 L HN 0.997 nan 8.230 nan 0.000 0.408 67 H N 3.054 122.084 119.070 -0.068 0.000 3.013 67 H HA 0.427 4.983 4.556 0.001 0.000 0.326 67 H C -1.294 173.942 175.328 -0.153 0.000 0.973 67 H CA -0.700 55.286 56.048 -0.103 0.000 1.369 67 H CB 2.024 31.778 29.762 -0.012 0.000 1.598 67 H HN 0.556 nan 8.280 nan 0.000 0.518 68 S N 2.829 118.388 115.700 -0.235 0.000 2.482 68 S HA 0.453 4.923 4.470 0.000 0.000 0.303 68 S C -0.810 173.369 174.600 -0.702 0.000 1.091 68 S CA -0.682 57.268 58.200 -0.417 0.000 1.057 68 S CB 1.145 64.168 63.200 -0.295 0.000 1.031 68 S HN 0.368 nan 8.310 nan 0.000 0.485 69 Y N 1.203 121.164 120.300 -0.566 0.000 2.328 69 Y HA 0.451 5.001 4.550 0.000 0.000 0.336 69 Y C -0.540 175.024 175.900 -0.560 0.000 0.960 69 Y CA -0.973 56.925 58.100 -0.338 0.000 1.134 69 Y CB 0.647 38.991 38.460 -0.194 0.000 1.166 69 Y HN 0.556 nan 8.280 nan 0.000 0.464 70 F N 4.586 124.433 119.950 -0.172 0.000 2.434 70 F HA 0.157 4.684 4.527 0.000 0.000 0.358 70 F C 0.963 176.803 175.800 0.067 0.000 1.136 70 F CA -0.209 57.810 58.000 0.032 0.000 1.157 70 F CB 0.241 39.320 39.000 0.132 0.000 1.167 70 F HN 0.514 nan 8.300 nan 0.000 0.539 71 I N 1.502 122.185 120.570 0.187 0.000 2.628 71 I HA 0.072 4.242 4.170 0.000 0.000 0.255 71 I C 0.242 176.451 176.117 0.153 0.000 1.119 71 I CA 0.726 62.106 61.300 0.132 0.000 1.448 71 I CB -0.388 37.643 38.000 0.051 0.000 1.133 71 I HN 0.321 nan 8.210 nan 0.000 0.438 72 K N -0.164 120.346 120.400 0.183 0.000 2.546 72 K HA 0.518 4.839 4.320 0.000 0.000 0.264 72 K C -0.254 176.483 176.600 0.228 0.000 0.937 72 K CA -0.398 55.993 56.287 0.174 0.000 0.833 72 K CB 1.538 34.113 32.500 0.124 0.000 1.378 72 K HN 0.062 nan 8.250 nan 0.000 0.432 73 G N 0.381 109.313 108.800 0.220 0.000 2.491 73 G HA2 0.417 4.377 3.960 0.000 0.000 0.238 73 G HA3 0.417 4.377 3.960 0.000 0.000 0.238 73 G C -0.016 175.019 174.900 0.227 0.000 1.277 73 G CA 0.097 45.349 45.100 0.254 0.000 0.851 73 G HN 0.567 nan 8.290 nan 0.000 0.573 74 G N 0.389 109.377 108.800 0.314 0.000 2.597 74 G HA2 0.579 4.539 3.960 0.000 0.000 0.317 74 G HA3 0.579 4.539 3.960 0.000 0.000 0.317 74 G C -1.055 173.792 174.900 -0.088 0.000 1.230 74 G CA -0.671 44.556 45.100 0.212 0.000 0.996 74 G HN 0.720 nan 8.290 nan 0.000 0.490 75 D N -0.403 119.948 120.400 -0.081 0.000 2.192 75 D HA 0.408 5.048 4.640 0.000 0.000 0.246 75 D C -1.953 174.224 176.300 -0.204 0.000 1.042 75 D CA -2.150 51.743 54.000 -0.178 0.000 0.847 75 D CB 2.527 43.294 40.800 -0.055 0.000 1.186 75 D HN 0.141 nan 8.370 nan 0.000 0.461 76 P HA 0.041 nan 4.420 nan 0.000 0.230 76 P C -0.222 177.052 177.300 -0.043 0.000 1.168 76 P CA 0.211 63.222 63.100 -0.148 0.000 0.793 76 P CB 0.869 32.444 31.700 -0.209 0.000 0.851 77 R N -0.730 119.739 120.500 -0.053 0.000 2.792 77 R HA 0.347 4.687 4.340 0.000 0.000 0.285 77 R C -1.172 175.138 176.300 0.016 0.000 1.207 77 R CA -0.127 55.974 56.100 0.001 0.000 1.091 77 R CB 1.454 31.751 30.300 -0.005 0.000 1.263 77 R HN -0.114 nan 8.270 nan 0.000 0.403 78 T N 2.484 117.041 114.554 0.005 0.000 2.876 78 T HA 0.371 4.721 4.350 0.000 0.000 0.289 78 T C -0.168 174.526 174.700 -0.011 0.000 1.014 78 T CA -0.890 61.199 62.100 -0.019 0.000 0.986 78 T CB 2.259 71.072 68.868 -0.092 0.000 1.021 78 T HN 0.195 nan 8.240 nan 0.000 0.458 79 K N 1.830 122.218 120.400 -0.019 0.000 2.319 79 K HA 0.373 4.693 4.320 0.000 0.000 0.265 79 K C -0.340 176.234 176.600 -0.043 0.000 1.000 79 K CA -0.135 56.150 56.287 -0.003 0.000 0.943 79 K CB 0.502 33.002 32.500 -0.001 0.000 0.950 79 K HN 0.465 nan 8.250 nan 0.000 0.485 80 I N 1.312 121.858 120.570 -0.039 0.000 2.377 80 I HA 0.145 4.316 4.170 0.000 0.000 0.293 80 I C -0.114 175.870 176.117 -0.223 0.000 0.987 80 I CA -0.524 60.668 61.300 -0.179 0.000 1.185 80 I CB 1.983 39.815 38.000 -0.281 0.000 1.341 80 I HN 0.434 nan 8.210 nan 0.000 0.455 81 T N 5.238 119.630 114.554 -0.270 0.000 2.758 81 T HA 0.461 4.812 4.350 0.000 0.000 0.285 81 T C -0.868 173.601 174.700 -0.384 0.000 0.981 81 T CA -0.343 61.619 62.100 -0.230 0.000 0.965 81 T CB 0.273 69.042 68.868 -0.165 0.000 0.927 81 T HN 0.170 nan 8.240 nan 0.000 0.448 82 Y N 2.261 122.526 120.300 -0.057 0.000 2.331 82 Y HA 0.386 4.936 4.550 0.000 0.000 0.338 82 Y C 0.692 176.600 175.900 0.013 0.000 0.976 82 Y CA -0.876 57.233 58.100 0.015 0.000 1.137 82 Y CB 0.802 39.322 38.460 0.100 0.000 1.172 82 Y HN 0.692 nan 8.280 nan 0.000 0.478 83 H N 1.505 120.814 119.070 0.399 0.000 2.459 83 H HA 0.584 5.140 4.556 0.000 0.000 0.332 83 H C -0.986 174.516 175.328 0.291 0.000 1.094 83 H CA -1.081 55.150 56.048 0.305 0.000 1.224 83 H CB 1.380 31.278 29.762 0.226 0.000 1.449 83 H HN 0.354 nan 8.280 nan 0.000 0.484 84 V N 4.146 124.291 119.914 0.385 0.000 2.347 84 V HA 0.215 4.335 4.120 0.000 0.000 0.280 84 V C -0.194 176.018 176.094 0.197 0.000 1.021 84 V CA -0.683 61.781 62.300 0.274 0.000 0.847 84 V CB 1.107 33.090 31.823 0.266 0.000 0.990 84 V HN 0.799 nan 8.190 nan 0.000 0.444 85 Q N 2.927 122.821 119.800 0.157 0.000 2.301 85 Q HA 0.427 4.768 4.340 0.000 0.000 0.267 85 Q C -0.391 175.651 176.000 0.070 0.000 1.035 85 Q CA -0.644 55.215 55.803 0.095 0.000 0.856 85 Q CB 2.376 31.159 28.738 0.076 0.000 1.337 85 Q HN 0.740 nan 8.270 nan 0.000 0.450 86 N N 1.802 120.521 118.700 0.031 0.000 2.479 86 N HA 0.182 4.922 4.740 0.000 0.000 0.285 86 N C -0.084 175.418 175.510 -0.014 0.000 1.075 86 N CA 0.029 53.087 53.050 0.013 0.000 0.967 86 N CB 0.795 39.273 38.487 -0.015 0.000 1.137 86 N HN 0.575 nan 8.380 nan 0.000 0.472 87 L N 2.261 123.463 121.223 -0.035 0.000 2.500 87 L HA 0.262 4.603 4.340 0.000 0.000 0.219 87 L C 0.508 177.331 176.870 -0.079 0.000 1.057 87 L CA 0.237 54.997 54.840 -0.133 0.000 0.854 87 L CB 0.239 42.031 42.059 -0.444 0.000 1.078 87 L HN 0.677 nan 8.230 nan 0.000 0.480 88 R N 0.629 121.130 120.500 0.001 0.000 6.482 88 R HA 0.018 4.359 4.340 0.000 0.000 0.275 88 R C -1.676 174.686 176.300 0.103 0.000 0.810 88 R CA -0.154 55.970 56.100 0.039 0.000 1.650 88 R CB -0.059 30.272 30.300 0.052 0.000 1.270 88 R HN 0.052 nan 8.270 nan 0.000 0.771 89 N N 1.315 119.978 118.700 -0.062 0.000 2.458 89 N HA 0.574 5.314 4.740 0.000 0.000 0.271 89 N C -0.117 175.041 175.510 -0.587 0.000 1.210 89 N CA 0.159 53.006 53.050 -0.337 0.000 0.978 89 N CB 1.805 40.133 38.487 -0.265 0.000 1.206 89 N HN 0.636 nan 8.380 nan 0.000 0.536 90 G N -1.018 106.975 108.800 -1.345 0.000 2.733 90 G HA2 0.345 4.306 3.960 0.000 0.000 0.288 90 G HA3 0.345 4.306 3.960 0.000 0.000 0.288 90 G C 0.598 175.213 174.900 -0.475 0.000 1.373 90 G CA -0.582 44.045 45.100 -0.790 0.000 0.895 90 G HN 0.702 nan 8.290 nan 0.000 0.479 91 R N -0.020 120.393 120.500 -0.145 0.000 2.310 91 R HA -0.330 4.010 4.340 0.000 0.000 0.200 91 R C 0.628 176.945 176.300 0.028 0.000 1.076 91 R CA 2.483 58.576 56.100 -0.013 0.000 0.499 91 R CB -0.730 29.623 30.300 0.089 0.000 0.797 91 R HN 0.415 nan 8.270 nan 0.000 0.279 92 N N 0.509 119.282 118.700 0.122 0.000 2.197 92 N HA 0.224 4.964 4.740 0.000 0.000 0.228 92 N C -0.753 174.979 175.510 0.369 0.000 1.212 92 N CA 0.279 53.458 53.050 0.214 0.000 0.883 92 N CB 0.946 39.551 38.487 0.197 0.000 1.107 92 N HN 0.346 nan 8.380 nan 0.000 0.519 93 F N -0.920 119.167 119.950 0.228 0.000 2.626 93 F HA 0.700 5.227 4.527 0.001 0.000 0.311 93 F C -1.362 174.566 175.800 0.214 0.000 1.088 93 F CA -1.269 56.886 58.000 0.259 0.000 0.949 93 F CB 1.092 40.199 39.000 0.179 0.000 1.322 93 F HN -0.319 nan 8.300 nan 0.000 0.461 94 I N 1.821 122.641 120.570 0.417 0.000 2.436 94 I HA 0.279 4.449 4.170 0.000 0.000 0.289 94 I C -1.176 175.262 176.117 0.535 0.000 1.010 94 I CA -0.590 60.855 61.300 0.242 0.000 1.098 94 I CB 1.974 39.939 38.000 -0.059 0.000 1.266 94 I HN 0.839 nan 8.210 nan 0.000 0.434 95 H N 6.693 125.984 119.070 0.368 0.000 2.581 95 H HA 0.373 4.929 4.556 0.000 0.000 0.308 95 H C -0.903 174.564 175.328 0.232 0.000 1.040 95 H CA -0.944 55.304 56.048 0.333 0.000 1.231 95 H CB 0.628 30.584 29.762 0.325 0.000 1.396 95 H HN 0.311 nan 8.280 nan 0.000 0.467 96 K N 3.980 124.696 120.400 0.527 0.000 2.138 96 K HA 0.157 4.478 4.320 0.000 0.000 0.263 96 K C -0.456 176.363 176.600 0.365 0.000 0.965 96 K CA -0.622 55.878 56.287 0.356 0.000 0.868 96 K CB 2.043 34.737 32.500 0.323 0.000 1.083 96 K HN 0.699 nan 8.250 nan 0.000 0.443 97 Q N 1.597 121.533 119.800 0.227 0.000 2.293 97 Q HA 0.414 4.754 4.340 0.000 0.000 0.261 97 Q C -1.330 174.789 176.000 0.200 0.000 0.960 97 Q CA -0.702 55.220 55.803 0.199 0.000 0.882 97 Q CB 1.472 30.284 28.738 0.124 0.000 1.275 97 Q HN 0.263 nan 8.270 nan 0.000 0.445 98 V N 3.486 123.525 119.914 0.209 0.000 2.444 98 V HA 0.448 4.568 4.120 0.000 0.000 0.294 98 V C -0.594 175.645 176.094 0.242 0.000 1.022 98 V CA -0.630 61.814 62.300 0.240 0.000 0.850 98 V CB 1.493 33.451 31.823 0.224 0.000 0.992 98 V HN 0.878 nan 8.190 nan 0.000 0.426 99 S N 3.474 119.335 115.700 0.268 0.000 2.503 99 S HA 0.927 5.397 4.470 0.000 0.000 0.301 99 S C -0.321 174.334 174.600 0.093 0.000 1.087 99 S CA -0.581 57.712 58.200 0.156 0.000 1.042 99 S CB 2.144 65.409 63.200 0.108 0.000 1.043 99 S HN 1.178 nan 8.310 nan 0.000 0.489 100 A N 2.049 124.792 122.820 -0.129 0.000 2.330 100 A HA 0.797 5.117 4.320 0.000 0.000 0.327 100 A C -1.544 175.771 177.584 -0.449 0.000 1.155 100 A CA -0.717 51.134 52.037 -0.311 0.000 0.803 100 A CB 0.533 19.362 19.000 -0.285 0.000 1.208 100 A HN 0.810 nan 8.150 nan 0.000 0.477 101 Y N 0.271 120.430 120.300 -0.236 0.000 2.477 101 Y HA 0.522 5.072 4.550 0.001 0.000 0.347 101 Y C 0.112 175.924 175.900 -0.147 0.000 0.981 101 Y CA -0.366 57.664 58.100 -0.116 0.000 1.033 101 Y CB 2.408 40.831 38.460 -0.061 0.000 1.245 101 Y HN 0.689 nan 8.280 nan 0.000 0.455 102 Q N 1.770 121.600 119.800 0.051 0.000 2.321 102 Q HA 0.361 4.702 4.340 0.000 0.000 0.270 102 Q C -1.032 174.962 176.000 -0.010 0.000 1.032 102 Q CA -0.878 54.868 55.803 -0.096 0.000 0.784 102 Q CB 1.777 30.422 28.738 -0.155 0.000 1.264 102 Q HN 0.919 nan 8.270 nan 0.000 0.448 103 H N 1.220 120.344 119.070 0.089 0.000 2.886 103 H HA -0.194 4.362 4.556 0.000 0.000 0.294 103 H C -0.782 174.599 175.328 0.090 0.000 1.246 103 H CA 0.422 56.514 56.048 0.073 0.000 1.142 103 H CB -1.108 28.691 29.762 0.062 0.000 1.358 103 H HN 0.939 nan 8.280 nan 0.000 0.406 104 D N -1.533 118.977 120.400 0.183 0.000 3.077 104 D HA -0.190 4.451 4.640 0.000 0.000 0.217 104 D C -0.229 176.247 176.300 0.293 0.000 1.162 104 D CA 1.559 55.650 54.000 0.151 0.000 0.943 104 D CB -0.081 40.765 40.800 0.077 0.000 1.122 104 D HN 0.439 nan 8.370 nan 0.000 0.413 105 K N 0.367 120.965 120.400 0.329 0.000 2.206 105 K HA 0.426 4.747 4.320 0.000 0.000 0.264 105 K C -0.211 176.506 176.600 0.195 0.000 0.967 105 K CA -1.147 55.306 56.287 0.277 0.000 0.844 105 K CB 1.934 34.543 32.500 0.182 0.000 1.099 105 K HN 0.010 nan 8.250 nan 0.000 0.441 106 L N 4.772 126.015 121.223 0.033 0.000 2.562 106 L HA -0.020 4.320 4.340 0.000 0.000 0.271 106 L C 0.916 177.708 176.870 -0.131 0.000 1.167 106 L CA 0.501 55.143 54.840 -0.330 0.000 0.917 106 L CB 0.088 42.003 42.059 -0.240 0.000 1.187 106 L HN 0.607 nan 8.230 nan 0.000 0.482 107 I N 5.247 125.731 120.570 -0.143 0.000 2.927 107 I HA 0.173 4.343 4.170 0.000 0.000 0.268 107 I C 0.197 176.388 176.117 0.124 0.000 1.153 107 I CA 0.672 61.985 61.300 0.021 0.000 1.459 107 I CB -0.443 37.562 38.000 0.009 0.000 1.149 107 I HN 0.551 nan 8.210 nan 0.000 0.443 108 F N 0.388 120.231 119.950 -0.177 0.000 2.690 108 F HA 0.373 4.901 4.527 0.001 0.000 0.311 108 F C -0.922 174.807 175.800 -0.118 0.000 1.111 108 F CA -0.628 57.279 58.000 -0.154 0.000 1.003 108 F CB 1.581 40.447 39.000 -0.224 0.000 1.283 108 F HN -0.107 nan 8.300 nan 0.000 0.442 109 T N 0.632 114.996 114.554 -0.317 0.000 2.916 109 T HA 0.821 5.171 4.350 0.000 0.000 0.305 109 T C -1.226 173.383 174.700 -0.151 0.000 1.119 109 T CA -0.853 61.185 62.100 -0.102 0.000 1.008 109 T CB 1.808 70.655 68.868 -0.035 0.000 1.129 109 T HN 0.541 nan 8.240 nan 0.000 0.480 110 S N 2.225 117.954 115.700 0.049 0.000 2.526 110 S HA 0.678 5.148 4.470 0.000 0.000 0.293 110 S C -0.658 174.050 174.600 0.180 0.000 1.092 110 S CA -1.041 57.217 58.200 0.097 0.000 0.980 110 S CB 1.344 64.618 63.200 0.124 0.000 1.048 110 S HN 0.708 nan 8.310 nan 0.000 0.483 111 M N 3.319 123.057 119.600 0.230 0.000 2.129 111 M HA 0.513 4.993 4.480 0.000 0.000 0.348 111 M C -0.858 175.554 176.300 0.187 0.000 1.116 111 M CA -0.164 55.304 55.300 0.280 0.000 1.022 111 M CB 0.331 33.125 32.600 0.323 0.000 1.599 111 M HN 0.518 nan 8.290 nan 0.000 0.449 112 I N 4.356 125.028 120.570 0.170 0.000 2.433 112 I HA 0.460 4.631 4.170 0.000 0.000 0.292 112 I C -0.719 175.397 176.117 -0.002 0.000 1.001 112 I CA -0.869 60.435 61.300 0.006 0.000 1.119 112 I CB 2.212 40.221 38.000 0.016 0.000 1.289 112 I HN 0.371 nan 8.210 nan 0.000 0.438 113 L N 5.975 127.089 121.223 -0.181 0.000 2.325 113 L HA 0.570 4.911 4.340 0.000 0.000 0.278 113 L C -0.796 175.964 176.870 -0.183 0.000 1.023 113 L CA -0.341 54.463 54.840 -0.060 0.000 0.811 113 L CB 1.521 43.521 42.059 -0.098 0.000 1.249 113 L HN 0.419 nan 8.230 nan 0.000 0.431 114 F N 1.138 121.207 119.950 0.197 0.000 2.551 114 F HA 0.743 5.270 4.527 0.001 0.000 0.316 114 F C 0.274 176.293 175.800 0.365 0.000 1.089 114 F CA -0.581 57.573 58.000 0.258 0.000 0.915 114 F CB 2.225 41.382 39.000 0.262 0.000 1.186 114 F HN 0.496 nan 8.300 nan 0.000 0.456 115 A N 1.484 124.579 122.820 0.458 0.000 2.469 115 A HA 0.896 5.216 4.320 0.000 0.000 0.299 115 A C -1.279 176.308 177.584 0.005 0.000 1.098 115 A CA -0.826 51.395 52.037 0.306 0.000 0.737 115 A CB 1.308 20.425 19.000 0.196 0.000 1.312 115 A HN 0.527 nan 8.150 nan 0.000 0.414 116 V N 0.251 120.011 119.914 -0.257 0.000 2.743 116 V HA 0.354 4.474 4.120 0.000 0.000 0.301 116 V C 0.905 176.882 176.094 -0.196 0.000 1.057 116 V CA -0.374 61.590 62.300 -0.561 0.000 1.006 116 V CB 1.108 32.578 31.823 -0.589 0.000 1.024 116 V HN 1.054 nan 8.190 nan 0.000 0.473 117 Q N 0.721 120.431 119.800 -0.150 0.000 2.287 117 Q HA 0.264 4.604 4.340 0.000 0.000 0.201 117 Q C 0.258 176.228 176.000 -0.050 0.000 0.946 117 Q CA 0.172 55.946 55.803 -0.048 0.000 0.868 117 Q CB 0.431 29.174 28.738 0.009 0.000 0.967 117 Q HN 0.733 nan 8.270 nan 0.000 0.516 118 R N 0.000 120.461 120.500 -0.065 0.000 2.786 118 R HA 0.000 4.340 4.340 0.000 0.000 0.208 118 R CA 0.000 56.075 56.100 -0.041 0.000 0.921 118 R CB 0.000 30.279 30.300 -0.035 0.000 0.687 118 R HN 0.000 nan 8.270 nan 0.000 0.535