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 3bw1_1_B DATA FIRST_RESID -2 DATA SEQUENCE HHXMETPLDL LKLNLDERVY IKLRGARTLV GTLQAFDSHC NIVLSDAVET DATA SEQUENCE IYQLNNEELS ESERRCEMVF IRGDTVTLIS TPSXXXXXAV EI 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 H HA 0.000 nan 4.556 nan 0.000 0.296 -2 H C 0.000 175.282 175.328 -0.077 0.000 0.993 -2 H CA 0.000 56.000 56.048 -0.081 0.000 1.023 -2 H CB 0.000 29.676 29.762 -0.143 0.000 1.292 2 E N 1.758 122.190 120.200 0.386 0.000 2.197 2 E HA 0.395 4.751 4.350 0.010 0.000 0.281 2 E C 0.241 176.939 176.600 0.163 0.000 0.995 2 E CA 0.012 56.516 56.400 0.174 0.000 0.808 2 E CB 1.570 31.270 29.700 -0.000 0.000 1.093 2 E HN 0.488 nan 8.360 nan 0.000 0.394 3 T N 0.117 114.730 114.554 0.097 0.000 2.856 3 T HA 0.121 4.477 4.350 0.010 0.000 0.306 3 T C -1.694 173.047 174.700 0.067 0.000 1.062 3 T CA -1.374 60.774 62.100 0.080 0.000 1.083 3 T CB 0.627 69.532 68.868 0.061 0.000 0.984 3 T HN 0.048 nan 8.240 nan 0.000 0.542 4 P HA -0.153 nan 4.420 nan 0.000 0.216 4 P C 1.786 179.079 177.300 -0.013 0.000 1.167 4 P CA 1.281 64.392 63.100 0.019 0.000 0.914 4 P CB -0.158 31.547 31.700 0.009 0.000 0.793 5 L N -1.020 120.205 121.223 0.003 0.000 2.127 5 L HA -0.201 4.146 4.340 0.010 0.000 0.211 5 L C 2.140 179.063 176.870 0.089 0.000 1.089 5 L CA 1.475 56.329 54.840 0.023 0.000 0.757 5 L CB -0.999 41.132 42.059 0.121 0.000 0.899 5 L HN -0.003 nan 8.230 nan 0.000 0.434 6 D N 0.160 120.604 120.400 0.074 0.000 2.097 6 D HA -0.156 4.490 4.640 0.010 0.000 0.195 6 D C 2.391 178.714 176.300 0.038 0.000 0.989 6 D CA 1.230 55.272 54.000 0.070 0.000 0.827 6 D CB -0.114 40.714 40.800 0.046 0.000 0.966 6 D HN 0.284 nan 8.370 nan 0.000 0.456 7 L N 0.267 121.490 121.223 0.000 0.000 2.141 7 L HA -0.143 4.203 4.340 0.010 0.000 0.209 7 L C 2.422 179.268 176.870 -0.040 0.000 1.094 7 L CA 0.288 55.109 54.840 -0.032 0.000 0.763 7 L CB -0.251 41.789 42.059 -0.031 0.000 0.908 7 L HN 0.077 nan 8.230 nan 0.000 0.437 8 L N 0.158 121.328 121.223 -0.088 0.000 2.083 8 L HA -0.206 4.141 4.340 0.010 0.000 0.209 8 L C 2.473 179.304 176.870 -0.065 0.000 1.083 8 L CA 1.703 56.417 54.840 -0.210 0.000 0.752 8 L CB -0.531 41.203 42.059 -0.542 0.000 0.899 8 L HN 0.092 nan 8.230 nan 0.000 0.433 9 K N -0.594 119.906 120.400 0.167 0.000 2.127 9 K HA -0.226 4.100 4.320 0.010 0.000 0.208 9 K C 2.005 178.681 176.600 0.128 0.000 1.047 9 K CA 1.825 58.278 56.287 0.277 0.000 0.927 9 K CB -0.490 32.122 32.500 0.186 0.000 0.716 9 K HN 0.401 nan 8.250 nan 0.000 0.450 10 L N 1.163 122.418 121.223 0.053 0.000 2.261 10 L HA -0.202 4.144 4.340 0.010 0.000 0.216 10 L C 1.427 178.313 176.870 0.026 0.000 1.114 10 L CA 0.879 55.731 54.840 0.021 0.000 0.777 10 L CB -0.471 41.581 42.059 -0.011 0.000 0.910 10 L HN 0.255 nan 8.230 nan 0.000 0.440 11 N N -0.004 118.716 118.700 0.033 0.000 2.398 11 N HA 0.115 4.861 4.740 0.010 0.000 0.188 11 N C 0.492 176.039 175.510 0.061 0.000 1.122 11 N CA 0.171 53.240 53.050 0.032 0.000 0.866 11 N CB 0.143 38.633 38.487 0.006 0.000 0.970 11 N HN 0.275 nan 8.380 nan 0.000 0.462 12 L N 1.188 122.469 121.223 0.097 0.000 2.499 12 L HA -0.064 4.283 4.340 0.010 0.000 0.273 12 L C 0.892 177.791 176.870 0.048 0.000 1.195 12 L CA 0.422 55.321 54.840 0.097 0.000 0.882 12 L CB 0.154 42.272 42.059 0.098 0.000 1.133 12 L HN 0.117 nan 8.230 nan 0.000 0.483 13 D N 0.110 120.532 120.400 0.037 0.000 3.028 13 D HA -0.163 4.483 4.640 0.010 0.000 0.207 13 D C 0.059 176.369 176.300 0.016 0.000 1.100 13 D CA 1.243 55.254 54.000 0.018 0.000 0.995 13 D CB -0.118 40.689 40.800 0.012 0.000 1.108 13 D HN 0.484 nan 8.370 nan 0.000 0.421 14 E N 0.087 120.299 120.200 0.020 0.000 2.227 14 E HA 0.380 4.736 4.350 0.010 0.000 0.268 14 E C 0.521 177.131 176.600 0.018 0.000 0.990 14 E CA -0.625 55.785 56.400 0.016 0.000 0.856 14 E CB 0.734 30.443 29.700 0.016 0.000 1.159 14 E HN 0.069 nan 8.360 nan 0.000 0.401 15 R N 0.463 120.974 120.500 0.018 0.000 2.537 15 R HA 0.304 4.650 4.340 0.010 0.000 0.280 15 R C -0.317 176.005 176.300 0.037 0.000 1.058 15 R CA -0.256 55.859 56.100 0.025 0.000 1.057 15 R CB 0.276 30.591 30.300 0.026 0.000 0.973 15 R HN 0.188 nan 8.270 nan 0.000 0.438 16 V N 4.053 123.997 119.914 0.050 0.000 2.888 16 V HA 0.293 4.419 4.120 0.010 0.000 0.309 16 V C -1.475 174.689 176.094 0.115 0.000 1.114 16 V CA -0.964 61.377 62.300 0.068 0.000 0.940 16 V CB 2.378 34.221 31.823 0.033 0.000 1.021 16 V HN 0.744 nan 8.190 nan 0.000 0.426 17 Y N 6.072 126.365 120.300 -0.012 0.000 2.352 17 Y HA 0.762 5.319 4.550 0.011 0.000 0.339 17 Y C -0.751 175.146 175.900 -0.006 0.000 0.992 17 Y CA -0.790 57.306 58.100 -0.006 0.000 1.100 17 Y CB 1.329 39.787 38.460 -0.003 0.000 1.192 17 Y HN 0.491 nan 8.280 nan 0.000 0.458 18 I N 6.698 127.016 120.570 -0.421 0.000 2.465 18 I HA 0.355 4.531 4.170 0.010 0.000 0.291 18 I C -1.019 174.829 176.117 -0.448 0.000 1.014 18 I CA -1.043 60.081 61.300 -0.292 0.000 1.093 18 I CB 2.090 39.998 38.000 -0.153 0.000 1.267 18 I HN 0.615 nan 8.210 nan 0.000 0.431 19 K N 7.113 127.366 120.400 -0.245 0.000 2.274 19 K HA 0.665 4.991 4.320 0.010 0.000 0.262 19 K C -1.160 175.397 176.600 -0.070 0.000 0.961 19 K CA -0.499 55.691 56.287 -0.161 0.000 0.833 19 K CB 1.360 33.844 32.500 -0.025 0.000 1.102 19 K HN 0.529 nan 8.250 nan 0.000 0.436 20 L N 2.729 123.919 121.223 -0.054 0.000 2.440 20 L HA 0.513 4.860 4.340 0.010 0.000 0.262 20 L C 0.565 177.426 176.870 -0.016 0.000 1.072 20 L CA -1.460 53.365 54.840 -0.025 0.000 0.798 20 L CB 0.551 42.601 42.059 -0.016 0.000 1.307 20 L HN 0.572 nan 8.230 nan 0.000 0.475 21 R N 1.046 121.539 120.500 -0.011 0.000 2.505 21 R HA -0.077 4.269 4.340 0.010 0.000 0.274 21 R C 0.931 177.216 176.300 -0.025 0.000 0.955 21 R CA 0.931 57.023 56.100 -0.013 0.000 1.109 21 R CB -0.676 29.617 30.300 -0.011 0.000 0.890 21 R HN 0.986 nan 8.270 nan 0.000 0.415 22 G N 1.197 109.979 108.800 -0.030 0.000 2.258 22 G HA2 -0.194 3.773 3.960 0.010 0.000 0.274 22 G HA3 -0.194 3.773 3.960 0.010 0.000 0.274 22 G C 0.680 175.536 174.900 -0.072 0.000 1.021 22 G CA 0.665 45.733 45.100 -0.053 0.000 0.798 22 G HN 1.461 nan 8.290 nan 0.000 0.507 23 A N -2.316 120.481 122.820 -0.039 0.000 2.887 23 A HA -0.204 4.122 4.320 0.010 0.000 0.257 23 A C 1.042 178.620 177.584 -0.011 0.000 1.372 23 A CA 2.123 54.148 52.037 -0.021 0.000 0.879 23 A CB -1.712 17.275 19.000 -0.021 0.000 1.082 23 A HN 1.320 nan 8.150 nan 0.000 0.703 24 R N 0.543 121.038 120.500 -0.007 0.000 2.491 24 R HA 0.450 4.796 4.340 0.010 0.000 0.283 24 R C 0.672 177.000 176.300 0.047 0.000 1.072 24 R CA 0.793 56.959 56.100 0.109 0.000 1.048 24 R CB 0.490 30.851 30.300 0.101 0.000 0.983 24 R HN 0.672 nan 8.270 nan 0.000 0.450 25 T N 0.052 114.643 114.554 0.063 0.000 2.924 25 T HA 0.699 5.056 4.350 0.010 0.000 0.291 25 T C -0.475 174.139 174.700 -0.142 0.000 1.045 25 T CA -0.938 61.072 62.100 -0.150 0.000 1.015 25 T CB 1.412 70.167 68.868 -0.187 0.000 1.103 25 T HN 0.213 nan 8.240 nan 0.000 0.496 26 L N 0.946 122.028 121.223 -0.235 0.000 2.393 26 L HA 0.808 5.155 4.340 0.010 0.000 0.260 26 L C -0.933 175.845 176.870 -0.154 0.000 1.002 26 L CA -0.862 53.892 54.840 -0.144 0.000 0.818 26 L CB 2.649 44.648 42.059 -0.101 0.000 1.369 26 L HN 0.649 nan 8.230 nan 0.000 0.412 27 V N 0.556 120.434 119.914 -0.060 0.000 2.876 27 V HA 1.024 5.150 4.120 0.010 0.000 0.312 27 V C -0.068 176.023 176.094 -0.006 0.000 1.085 27 V CA -0.070 62.228 62.300 -0.003 0.000 0.945 27 V CB 1.874 33.731 31.823 0.056 0.000 1.017 27 V HN 0.902 nan 8.190 nan 0.000 0.428 28 G N 1.697 110.500 108.800 0.005 0.000 2.349 28 G HA2 0.437 4.403 3.960 0.010 0.000 0.294 28 G HA3 0.437 4.403 3.960 0.010 0.000 0.294 28 G C -1.021 173.878 174.900 -0.002 0.000 1.380 28 G CA -0.494 44.602 45.100 -0.007 0.000 0.811 28 G HN 0.521 nan 8.290 nan 0.000 0.519 29 T N 1.078 115.626 114.554 -0.009 0.000 2.780 29 T HA 0.399 4.755 4.350 0.010 0.000 0.294 29 T C 0.211 174.908 174.700 -0.005 0.000 0.949 29 T CA -0.152 61.947 62.100 -0.003 0.000 1.074 29 T CB 1.175 70.039 68.868 -0.006 0.000 0.910 29 T HN 0.561 nan 8.240 nan 0.000 0.501 30 L N 4.460 125.691 121.223 0.014 0.000 2.500 30 L HA 0.160 4.507 4.340 0.010 0.000 0.272 30 L C 1.140 178.032 176.870 0.036 0.000 1.149 30 L CA 0.626 55.487 54.840 0.034 0.000 0.897 30 L CB 0.489 42.589 42.059 0.068 0.000 1.178 30 L HN 0.579 nan 8.230 nan 0.000 0.473 31 Q N 4.192 123.999 119.800 0.011 0.000 2.390 31 Q HA 0.472 4.818 4.340 0.010 0.000 0.216 31 Q C -0.098 175.899 176.000 -0.005 0.000 0.916 31 Q CA 0.902 56.698 55.803 -0.011 0.000 0.911 31 Q CB 0.619 29.321 28.738 -0.060 0.000 1.035 31 Q HN 0.756 nan 8.270 nan 0.000 0.541 32 A N 0.304 123.137 122.820 0.022 0.000 2.604 32 A HA 0.699 5.025 4.320 0.010 0.000 0.295 32 A C -1.458 176.205 177.584 0.131 0.000 1.067 32 A CA -0.683 51.343 52.037 -0.019 0.000 0.683 32 A CB 1.013 19.985 19.000 -0.046 0.000 1.281 32 A HN 0.178 nan 8.150 nan 0.000 0.407 33 F N -0.250 119.695 119.950 -0.008 0.000 2.713 33 F HA 0.829 5.361 4.527 0.008 0.000 0.311 33 F C -0.919 174.882 175.800 0.002 0.000 1.141 33 F CA -0.700 57.300 58.000 0.001 0.000 0.939 33 F CB 1.129 40.127 39.000 -0.003 0.000 1.325 33 F HN 0.705 nan 8.300 nan 0.000 0.453 34 D N -0.621 119.919 120.400 0.233 0.000 2.801 34 D HA 0.346 4.993 4.640 0.010 0.000 0.277 34 D C 0.501 176.881 176.300 0.132 0.000 1.125 34 D CA -0.014 54.041 54.000 0.092 0.000 1.102 34 D CB 0.806 41.623 40.800 0.029 0.000 1.400 34 D HN 0.592 nan 8.370 nan 0.000 0.601 35 S N -1.693 113.979 115.700 -0.047 0.000 2.461 35 S HA -0.129 4.348 4.470 0.010 0.000 0.228 35 S C 1.052 175.582 174.600 -0.118 0.000 1.005 35 S CA 0.471 58.621 58.200 -0.083 0.000 0.942 35 S CB -0.723 62.383 63.200 -0.156 0.000 0.776 35 S HN 0.503 nan 8.310 nan 0.000 0.514 36 H N -0.059 119.058 119.070 0.080 0.000 2.547 36 H HA 0.240 4.799 4.556 0.005 0.000 0.266 36 H C 1.394 176.761 175.328 0.066 0.000 0.988 36 H CA 0.035 56.119 56.048 0.061 0.000 1.147 36 H CB -0.524 29.269 29.762 0.051 0.000 1.365 36 H HN 0.565 nan 8.280 nan 0.000 0.589 37 C N 1.464 120.859 119.300 0.158 0.000 4.552 37 C HA -0.193 4.273 4.460 0.010 0.000 0.268 37 C C 0.261 175.333 174.990 0.136 0.000 1.288 37 C CA -0.510 58.585 59.018 0.129 0.000 1.776 37 C CB -2.485 25.301 27.740 0.076 0.000 1.415 37 C HN 0.556 nan 8.230 nan 0.000 0.729 38 N N 0.737 119.538 118.700 0.168 0.000 2.407 38 N HA 0.504 5.250 4.740 0.010 0.000 0.250 38 N C -0.170 175.434 175.510 0.155 0.000 1.236 38 N CA 0.937 54.080 53.050 0.154 0.000 0.879 38 N CB 0.440 39.030 38.487 0.171 0.000 1.088 38 N HN 0.678 nan 8.380 nan 0.000 0.450 39 I N 0.818 121.459 120.570 0.118 0.000 2.828 39 I HA 0.353 4.529 4.170 0.010 0.000 0.302 39 I C -0.667 175.452 176.117 0.003 0.000 1.101 39 I CA -1.005 60.349 61.300 0.090 0.000 1.031 39 I CB 2.338 40.371 38.000 0.055 0.000 1.231 39 I HN 0.005 nan 8.210 nan 0.000 0.427 40 V N 5.830 125.708 119.914 -0.061 0.000 2.588 40 V HA 0.526 4.652 4.120 0.010 0.000 0.304 40 V C -0.413 175.579 176.094 -0.171 0.000 1.042 40 V CA -0.551 61.590 62.300 -0.265 0.000 0.877 40 V CB 1.910 33.494 31.823 -0.398 0.000 0.996 40 V HN 0.421 nan 8.190 nan 0.000 0.425 41 L N 3.687 124.793 121.223 -0.195 0.000 2.342 41 L HA 0.814 5.160 4.340 0.010 0.000 0.271 41 L C 0.148 176.940 176.870 -0.130 0.000 1.008 41 L CA -0.432 54.340 54.840 -0.114 0.000 0.818 41 L CB 2.357 44.370 42.059 -0.077 0.000 1.296 41 L HN 0.766 nan 8.230 nan 0.000 0.427 42 S N -1.390 114.261 115.700 -0.082 0.000 2.648 42 S HA 0.520 4.996 4.470 0.010 0.000 0.305 42 S C -0.546 174.031 174.600 -0.038 0.000 1.094 42 S CA -0.693 57.468 58.200 -0.065 0.000 0.983 42 S CB 1.814 64.984 63.200 -0.051 0.000 1.101 42 S HN 0.707 nan 8.310 nan 0.000 0.514 43 D N -0.156 120.228 120.400 -0.026 0.000 2.689 43 D HA -0.076 4.571 4.640 0.010 0.000 0.237 43 D C 0.046 176.336 176.300 -0.016 0.000 1.148 43 D CA 1.191 55.181 54.000 -0.016 0.000 0.656 43 D CB -1.354 39.440 40.800 -0.010 0.000 1.050 43 D HN 0.967 nan 8.370 nan 0.000 0.426 44 A N -0.440 122.366 122.820 -0.022 0.000 2.302 44 A HA 0.696 5.022 4.320 0.010 0.000 0.285 44 A C 0.171 177.745 177.584 -0.018 0.000 1.105 44 A CA -0.437 51.586 52.037 -0.024 0.000 0.816 44 A CB 1.339 20.319 19.000 -0.034 0.000 1.067 44 A HN 0.221 nan 8.150 nan 0.000 0.489 45 V N 2.308 122.210 119.914 -0.020 0.000 2.380 45 V HA 0.275 4.401 4.120 0.010 0.000 0.286 45 V C 0.080 176.152 176.094 -0.037 0.000 1.015 45 V CA -0.491 61.795 62.300 -0.023 0.000 0.834 45 V CB 0.989 32.804 31.823 -0.015 0.000 1.009 45 V HN 1.017 nan 8.190 nan 0.000 0.428 46 E N 2.817 122.993 120.200 -0.041 0.000 2.343 46 E HA 0.398 4.754 4.350 0.010 0.000 0.269 46 E C -0.504 176.043 176.600 -0.089 0.000 1.047 46 E CA -0.405 55.964 56.400 -0.051 0.000 0.874 46 E CB 1.133 30.814 29.700 -0.032 0.000 1.033 46 E HN 0.665 nan 8.360 nan 0.000 0.409 47 T N 4.369 118.847 114.554 -0.127 0.000 2.837 47 T HA 0.389 4.745 4.350 0.010 0.000 0.285 47 T C -0.131 174.318 174.700 -0.417 0.000 0.984 47 T CA -0.621 61.309 62.100 -0.284 0.000 1.049 47 T CB 0.575 69.239 68.868 -0.340 0.000 0.947 47 T HN 0.286 nan 8.240 nan 0.000 0.472 48 I N 3.543 123.838 120.570 -0.458 0.000 2.382 48 I HA 0.323 4.499 4.170 0.010 0.000 0.286 48 I C -0.728 175.160 176.117 -0.382 0.000 1.002 48 I CA -1.050 60.074 61.300 -0.294 0.000 1.135 48 I CB 0.988 38.912 38.000 -0.128 0.000 1.288 48 I HN 0.672 nan 8.210 nan 0.000 0.448 49 Y N 4.853 125.154 120.300 0.002 0.000 2.310 49 Y HA 0.499 5.055 4.550 0.010 0.000 0.326 49 Y C 0.626 176.528 175.900 0.003 0.000 1.151 49 Y CA -0.499 57.603 58.100 0.003 0.000 1.195 49 Y CB 1.184 39.646 38.460 0.003 0.000 1.210 49 Y HN 0.440 nan 8.280 nan 0.000 0.483 50 Q N 2.103 121.985 119.800 0.135 0.000 2.451 50 Q HA 0.616 4.962 4.340 0.010 0.000 0.281 50 Q C -1.901 174.140 176.000 0.068 0.000 1.099 50 Q CA -1.306 54.542 55.803 0.075 0.000 0.806 50 Q CB 3.233 31.993 28.738 0.037 0.000 1.419 50 Q HN 0.422 nan 8.270 nan 0.000 0.427 51 L N 1.810 123.061 121.223 0.047 0.000 2.438 51 L HA 0.508 4.854 4.340 0.010 0.000 0.270 51 L C -1.724 175.161 176.870 0.025 0.000 0.972 51 L CA -0.188 54.673 54.840 0.036 0.000 0.831 51 L CB 1.801 43.879 42.059 0.033 0.000 1.273 51 L HN 0.781 nan 8.230 nan 0.000 0.405 52 N N 3.032 121.745 118.700 0.022 0.000 2.549 52 N HA 0.513 5.259 4.740 0.010 0.000 0.290 52 N C -0.194 175.325 175.510 0.014 0.000 1.122 52 N CA -0.321 52.738 53.050 0.016 0.000 0.885 52 N CB 0.887 39.383 38.487 0.015 0.000 1.455 52 N HN 0.711 nan 8.380 nan 0.000 0.521 53 N N 1.182 119.889 118.700 0.012 0.000 1.149 53 N HA -0.295 4.451 4.740 0.010 0.000 0.118 53 N C 0.163 175.680 175.510 0.012 0.000 0.756 53 N CA 1.683 54.739 53.050 0.010 0.000 0.861 53 N CB -0.478 38.015 38.487 0.009 0.000 1.099 53 N HN 0.646 nan 8.380 nan 0.000 0.597 54 E N 0.573 120.779 120.200 0.011 0.000 2.358 54 E HA 0.061 4.418 4.350 0.010 0.000 0.195 54 E C -0.268 176.342 176.600 0.017 0.000 1.010 54 E CA 0.531 56.938 56.400 0.012 0.000 0.856 54 E CB -0.039 29.667 29.700 0.010 0.000 0.795 54 E HN 0.399 nan 8.360 nan 0.000 0.504 55 E N 0.929 121.140 120.200 0.018 0.000 1.858 55 E HA 0.020 4.376 4.350 0.010 0.000 0.278 55 E C -0.404 176.214 176.600 0.030 0.000 1.172 55 E CA 0.021 56.434 56.400 0.022 0.000 1.127 55 E CB -0.156 29.555 29.700 0.018 0.000 1.084 55 E HN 0.161 nan 8.360 nan 0.000 0.455 56 L N 3.135 124.380 121.223 0.037 0.000 2.449 56 L HA 0.012 4.358 4.340 0.010 0.000 0.266 56 L C 0.551 177.462 176.870 0.067 0.000 1.321 56 L CA -0.185 54.689 54.840 0.056 0.000 1.194 56 L CB -0.550 41.542 42.059 0.054 0.000 1.384 56 L HN 0.462 nan 8.230 nan 0.000 0.438 57 S N 3.350 119.082 115.700 0.054 0.000 2.602 57 S HA 0.331 4.807 4.470 0.010 0.000 0.257 57 S C -0.155 174.477 174.600 0.053 0.000 1.250 57 S CA -0.323 57.904 58.200 0.044 0.000 0.986 57 S CB 1.483 64.696 63.200 0.023 0.000 1.040 57 S HN 0.678 nan 8.310 nan 0.000 0.562 58 E N -1.074 119.130 120.200 0.008 0.000 2.378 58 E HA 0.507 4.863 4.350 0.010 0.000 0.283 58 E C -1.239 175.302 176.600 -0.098 0.000 0.979 58 E CA -0.659 55.703 56.400 -0.064 0.000 0.795 58 E CB 1.426 31.106 29.700 -0.032 0.000 1.221 58 E HN 0.914 nan 8.360 nan 0.000 0.428 59 S N 2.482 118.085 115.700 -0.162 0.000 2.880 59 S HA 0.583 5.059 4.470 0.010 0.000 0.308 59 S C -1.056 173.464 174.600 -0.133 0.000 1.195 59 S CA -1.041 57.091 58.200 -0.113 0.000 0.866 59 S CB 1.561 64.719 63.200 -0.069 0.000 1.254 59 S HN 0.515 nan 8.310 nan 0.000 0.571 60 E N 0.296 120.444 120.200 -0.085 0.000 2.241 60 E HA 0.393 4.749 4.350 0.010 0.000 0.263 60 E C -1.299 175.270 176.600 -0.052 0.000 0.882 60 E CA -0.432 55.925 56.400 -0.071 0.000 0.769 60 E CB 2.333 32.005 29.700 -0.047 0.000 1.185 60 E HN 0.412 nan 8.360 nan 0.000 0.415 61 R N 3.016 123.485 120.500 -0.051 0.000 2.310 61 R HA 0.309 4.655 4.340 0.010 0.000 0.324 61 R C -0.587 175.699 176.300 -0.023 0.000 0.955 61 R CA -0.602 55.478 56.100 -0.032 0.000 0.830 61 R CB 1.045 31.328 30.300 -0.029 0.000 1.154 61 R HN 0.382 nan 8.270 nan 0.000 0.458 62 R N 3.512 124.002 120.500 -0.015 0.000 2.265 62 R HA 0.365 4.712 4.340 0.010 0.000 0.319 62 R C -0.975 175.323 176.300 -0.004 0.000 1.006 62 R CA -0.200 55.894 56.100 -0.011 0.000 0.880 62 R CB 0.618 30.913 30.300 -0.009 0.000 1.077 62 R HN 0.796 nan 8.270 nan 0.000 0.454 63 C N 1.062 120.360 119.300 -0.002 0.000 3.086 63 C HA 0.394 4.860 4.460 0.010 0.000 0.311 63 C C 1.335 176.327 174.990 0.003 0.000 1.260 63 C CA -0.918 58.103 59.018 0.006 0.000 1.426 63 C CB 1.822 29.571 27.740 0.016 0.000 1.826 63 C HN 1.008 nan 8.230 nan 0.000 0.474 64 E N 0.387 120.594 120.200 0.010 0.000 2.110 64 E HA -0.087 4.269 4.350 0.010 0.000 0.193 64 E C 0.529 177.124 176.600 -0.008 0.000 0.988 64 E CA 1.515 57.919 56.400 0.006 0.000 0.804 64 E CB 0.166 29.877 29.700 0.018 0.000 0.745 64 E HN 0.732 nan 8.360 nan 0.000 0.458 65 M N -0.261 119.338 119.600 -0.001 0.000 2.414 65 M HA 0.317 4.803 4.480 0.010 0.000 0.287 65 M C -2.162 174.109 176.300 -0.047 0.000 1.181 65 M CA -0.617 54.646 55.300 -0.061 0.000 0.933 65 M CB 2.155 34.731 32.600 -0.040 0.000 1.732 65 M HN -0.262 nan 8.290 nan 0.000 0.486 66 V N 4.116 123.916 119.914 -0.191 0.000 2.686 66 V HA 0.557 4.683 4.120 0.010 0.000 0.306 66 V C -1.401 174.516 176.094 -0.295 0.000 1.065 66 V CA -0.488 61.760 62.300 -0.086 0.000 0.894 66 V CB 2.028 33.827 31.823 -0.040 0.000 1.004 66 V HN 0.746 nan 8.190 nan 0.000 0.424 67 F N 4.642 124.601 119.950 0.015 0.000 2.388 67 F HA 0.633 5.165 4.527 0.009 0.000 0.358 67 F C 0.193 176.005 175.800 0.020 0.000 1.122 67 F CA -0.525 57.488 58.000 0.022 0.000 1.056 67 F CB 1.319 40.331 39.000 0.020 0.000 1.155 67 F HN 0.242 nan 8.300 nan 0.000 0.461 68 I N 3.813 124.466 120.570 0.138 0.000 2.330 68 I HA 0.353 4.529 4.170 0.010 0.000 0.289 68 I C 0.149 176.325 176.117 0.099 0.000 1.001 68 I CA -0.789 60.565 61.300 0.090 0.000 1.193 68 I CB 1.480 39.502 38.000 0.037 0.000 1.345 68 I HN 0.558 nan 8.210 nan 0.000 0.461 69 R N 3.878 124.429 120.500 0.086 0.000 2.442 69 R HA 0.165 4.512 4.340 0.010 0.000 0.291 69 R C 1.352 177.692 176.300 0.066 0.000 1.069 69 R CA 0.260 56.407 56.100 0.078 0.000 1.022 69 R CB 1.060 31.392 30.300 0.053 0.000 0.976 69 R HN 0.897 nan 8.270 nan 0.000 0.443 70 G N 2.960 111.810 108.800 0.084 0.000 2.469 70 G HA2 -0.320 3.646 3.960 0.010 0.000 0.220 70 G HA3 -0.320 3.646 3.960 0.010 0.000 0.220 70 G C 0.700 175.634 174.900 0.058 0.000 1.136 70 G CA 1.047 46.199 45.100 0.086 0.000 0.759 70 G HN 0.863 nan 8.290 nan 0.000 0.562 71 D N 0.318 120.742 120.400 0.041 0.000 2.323 71 D HA -0.003 4.643 4.640 0.010 0.000 0.239 71 D C 1.816 178.126 176.300 0.017 0.000 1.129 71 D CA 1.032 55.047 54.000 0.025 0.000 0.865 71 D CB -0.524 40.283 40.800 0.011 0.000 0.913 71 D HN 0.377 nan 8.370 nan 0.000 0.517 72 T N -3.427 111.138 114.554 0.019 0.000 3.001 72 T HA 0.180 4.537 4.350 0.010 0.000 0.251 72 T C 0.745 175.449 174.700 0.007 0.000 1.040 72 T CA -0.321 61.786 62.100 0.011 0.000 0.985 72 T CB -0.187 68.689 68.868 0.012 0.000 1.011 72 T HN -0.068 nan 8.240 nan 0.000 0.509 73 V N 3.749 123.670 119.914 0.011 0.000 2.521 73 V HA 0.291 4.417 4.120 0.010 0.000 0.286 73 V C 1.884 177.978 176.094 0.001 0.000 1.034 73 V CA 0.709 63.009 62.300 0.000 0.000 1.045 73 V CB 0.873 32.697 31.823 0.002 0.000 0.974 73 V HN 0.726 nan 8.190 nan 0.000 0.480 74 T N 2.927 117.479 114.554 -0.003 0.000 3.038 74 T HA 0.351 4.707 4.350 0.010 0.000 0.244 74 T C 0.293 174.998 174.700 0.009 0.000 1.016 74 T CA 0.132 62.235 62.100 0.004 0.000 1.098 74 T CB 0.166 69.038 68.868 0.008 0.000 0.954 74 T HN 0.284 nan 8.240 nan 0.000 0.469 75 L N 0.982 122.212 121.223 0.011 0.000 2.409 75 L HA 0.658 5.004 4.340 0.010 0.000 0.262 75 L C -1.356 175.528 176.870 0.024 0.000 0.992 75 L CA -1.294 53.565 54.840 0.031 0.000 0.817 75 L CB 2.774 44.881 42.059 0.081 0.000 1.350 75 L HN 0.158 nan 8.230 nan 0.000 0.411 76 I N 1.559 122.143 120.570 0.022 0.000 2.439 76 I HA 0.401 4.577 4.170 0.010 0.000 0.285 76 I C -0.542 175.610 176.117 0.057 0.000 1.021 76 I CA -0.173 61.141 61.300 0.023 0.000 1.091 76 I CB 2.053 40.028 38.000 -0.042 0.000 1.242 76 I HN 0.561 nan 8.210 nan 0.000 0.439 77 S N 2.381 118.164 115.700 0.139 0.000 2.600 77 S HA 0.657 5.134 4.470 0.010 0.000 0.300 77 S C -0.088 174.561 174.600 0.082 0.000 1.087 77 S CA -0.897 57.366 58.200 0.105 0.000 0.965 77 S CB 1.804 65.065 63.200 0.103 0.000 1.089 77 S HN 0.656 nan 8.310 nan 0.000 0.496 78 T N -0.568 114.002 114.554 0.026 0.000 2.868 78 T HA 0.522 4.878 4.350 0.010 0.000 0.292 78 T C -2.718 171.978 174.700 -0.006 0.000 1.028 78 T CA -1.464 60.645 62.100 0.015 0.000 1.059 78 T CB -0.731 68.135 68.868 -0.002 0.000 0.991 78 T HN 0.359 nan 8.240 nan 0.000 0.531 79 P HA 0.155 nan 4.420 nan 0.000 0.268 79 P C 0.376 177.634 177.300 -0.071 0.000 1.208 79 P CA -0.328 62.755 63.100 -0.028 0.000 0.777 79 P CB 0.285 31.982 31.700 -0.005 0.000 0.875 87 V N 1.454 121.368 119.914 0.000 0.000 2.531 87 V HA 0.487 4.613 4.120 0.010 0.000 0.301 87 V C -0.302 175.792 176.094 -0.001 0.000 1.034 87 V CA -0.373 61.926 62.300 -0.000 0.000 0.865 87 V CB 1.592 33.415 31.823 -0.000 0.000 0.995 87 V HN 0.503 nan 8.190 nan 0.000 0.424 88 E N 6.382 126.582 120.200 -0.000 0.000 2.351 88 E HA 0.211 4.567 4.350 0.010 0.000 0.266 88 E C -0.436 176.163 176.600 -0.001 0.000 1.031 88 E CA 0.134 56.534 56.400 -0.001 0.000 0.911 88 E CB 0.784 30.484 29.700 -0.000 0.000 0.986 88 E HN 0.692 nan 8.360 nan 0.000 0.446 89 I N 0.000 120.569 120.570 -0.001 0.000 2.984 89 I HA 0.000 4.176 4.170 0.010 0.000 0.288 89 I CA 0.000 61.299 61.300 -0.001 0.000 1.566 89 I CB 0.000 37.999 38.000 -0.001 0.000 1.214 89 I HN 0.000 nan 8.210 nan 0.000 0.494