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 2p3h_1_A DATA FIRST_RESID 5 DATA SEQUENCE EDITETSPDK WLIDGDTPLD EVERAIGYEL PEGDYETISG LLFDHANALL DATA SEQUENCE KTGDVIEIPL DFEPEDYLNN TSPTQRILRI TVLEVERNVP VKLALALL 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.613 176.600 0.021 0.000 1.382 5 E CA 0.000 56.411 56.400 0.018 0.000 0.976 5 E CB 0.000 29.709 29.700 0.015 0.000 0.812 6 D N 0.877 121.287 120.400 0.018 0.000 2.349 6 D HA 0.183 4.839 4.640 0.028 0.000 0.215 6 D C 0.261 176.575 176.300 0.024 0.000 1.016 6 D CA 0.414 54.423 54.000 0.016 0.000 0.870 6 D CB 0.369 41.174 40.800 0.007 0.000 0.917 6 D HN 0.334 nan 8.370 nan 0.000 0.524 7 I N -0.023 120.569 120.570 0.037 0.000 2.569 7 I HA 0.264 4.450 4.170 0.028 0.000 0.290 7 I C -0.966 175.219 176.117 0.113 0.000 1.088 7 I CA -0.606 60.736 61.300 0.070 0.000 1.047 7 I CB 2.582 40.603 38.000 0.036 0.000 1.237 7 I HN -0.312 nan 8.210 nan 0.000 0.421 8 T N 4.107 118.755 114.554 0.157 0.000 2.840 8 T HA 0.217 4.584 4.350 0.028 0.000 0.287 8 T C -0.483 174.334 174.700 0.195 0.000 0.991 8 T CA -0.543 61.640 62.100 0.139 0.000 0.964 8 T CB 1.598 70.510 68.868 0.073 0.000 0.954 8 T HN 0.517 nan 8.240 nan 0.000 0.438 9 E N 2.145 122.441 120.200 0.161 0.000 2.217 9 E HA 0.146 4.512 4.350 0.028 0.000 0.279 9 E C 0.994 177.504 176.600 -0.150 0.000 1.068 9 E CA -0.156 56.181 56.400 -0.106 0.000 0.882 9 E CB 0.564 30.192 29.700 -0.119 0.000 1.039 9 E HN 0.797 nan 8.360 nan 0.000 0.418 10 T N 0.048 114.472 114.554 -0.217 0.000 3.040 10 T HA 0.068 4.434 4.350 0.028 0.000 0.252 10 T C 0.698 175.302 174.700 -0.159 0.000 1.064 10 T CA 0.386 62.405 62.100 -0.135 0.000 1.110 10 T CB 0.173 68.989 68.868 -0.087 0.000 0.921 10 T HN 0.331 nan 8.240 nan 0.000 0.480 11 S N 0.111 115.663 115.700 -0.248 0.000 2.643 11 S HA 0.607 5.094 4.470 0.028 0.000 0.270 11 S C -3.467 170.948 174.600 -0.308 0.000 1.166 11 S CA -1.565 56.508 58.200 -0.212 0.000 0.815 11 S CB 0.943 64.048 63.200 -0.158 0.000 1.139 11 S HN -0.041 nan 8.310 nan 0.000 0.472 12 P HA 0.250 nan 4.420 nan 0.000 0.260 12 P C -0.644 176.461 177.300 -0.325 0.000 1.185 12 P CA 1.068 64.029 63.100 -0.232 0.000 0.763 12 P CB -0.155 31.471 31.700 -0.123 0.000 0.776 13 D N 0.592 120.698 120.400 -0.489 0.000 3.041 13 D HA -0.171 4.485 4.640 0.028 0.000 0.220 13 D C -0.240 175.547 176.300 -0.856 0.000 1.157 13 D CA 1.347 55.018 54.000 -0.549 0.000 0.876 13 D CB -1.015 39.720 40.800 -0.109 0.000 1.107 13 D HN 0.515 nan 8.370 nan 0.000 0.422 14 K N -0.533 119.158 120.400 -1.182 0.000 2.464 14 K HA 0.594 4.931 4.320 0.028 0.000 0.253 14 K C -0.600 175.481 176.600 -0.865 0.000 0.933 14 K CA -0.713 55.133 56.287 -0.734 0.000 0.801 14 K CB 2.557 34.870 32.500 -0.312 0.000 1.271 14 K HN -0.052 nan 8.250 nan 0.000 0.430 15 W N 2.624 123.918 121.300 -0.010 0.000 3.107 15 W HA 0.372 5.023 4.660 -0.015 0.000 0.331 15 W C -1.142 175.368 176.519 -0.014 0.000 1.204 15 W CA -0.931 56.408 57.345 -0.010 0.000 1.184 15 W CB 1.624 31.078 29.460 -0.009 0.000 1.421 15 W HN 0.300 nan 8.180 nan 0.000 0.544 16 L N 4.878 126.223 121.223 0.203 0.000 2.313 16 L HA 0.660 5.017 4.340 0.028 0.000 0.283 16 L C -0.315 176.626 176.870 0.119 0.000 1.013 16 L CA -0.614 54.297 54.840 0.119 0.000 0.816 16 L CB 0.870 42.968 42.059 0.065 0.000 1.236 16 L HN 0.345 nan 8.230 nan 0.000 0.419 17 I N 0.130 120.747 120.570 0.079 0.000 2.934 17 I HA 0.614 4.801 4.170 0.028 0.000 0.306 17 I C -0.965 175.164 176.117 0.021 0.000 1.110 17 I CA -0.899 60.429 61.300 0.046 0.000 1.019 17 I CB 2.067 40.077 38.000 0.017 0.000 1.227 17 I HN 0.352 nan 8.210 nan 0.000 0.434 18 D N 3.062 123.470 120.400 0.013 0.000 2.362 18 D HA 0.203 4.859 4.640 0.028 0.000 0.242 18 D C 1.183 177.483 176.300 -0.000 0.000 1.132 18 D CA 0.244 54.249 54.000 0.008 0.000 0.907 18 D CB 1.642 42.449 40.800 0.011 0.000 1.195 18 D HN 0.862 nan 8.370 nan 0.000 0.429 19 G N 0.617 109.418 108.800 0.002 0.000 2.471 19 G HA2 -0.200 3.776 3.960 0.028 0.000 0.219 19 G HA3 -0.200 3.776 3.960 0.028 0.000 0.219 19 G C 0.728 175.635 174.900 0.010 0.000 1.125 19 G CA 0.485 45.584 45.100 -0.002 0.000 0.775 19 G HN 0.545 nan 8.290 nan 0.000 0.548 20 D N -0.041 120.369 120.400 0.017 0.000 2.388 20 D HA 0.068 4.724 4.640 0.028 0.000 0.221 20 D C 0.370 176.679 176.300 0.015 0.000 1.133 20 D CA -0.240 53.775 54.000 0.025 0.000 0.831 20 D CB -0.764 40.054 40.800 0.030 0.000 0.962 20 D HN -0.070 nan 8.370 nan 0.000 0.502 21 T N 2.952 117.507 114.554 0.002 0.000 2.867 21 T HA 0.155 4.521 4.350 0.028 0.000 0.297 21 T C -2.399 172.297 174.700 -0.005 0.000 0.989 21 T CA -0.593 61.502 62.100 -0.008 0.000 1.159 21 T CB 0.922 69.774 68.868 -0.026 0.000 0.928 21 T HN 0.093 nan 8.240 nan 0.000 0.538 22 P HA 0.126 nan 4.420 nan 0.000 0.266 22 P C 0.885 178.183 177.300 -0.004 0.000 1.195 22 P CA -0.162 62.941 63.100 0.006 0.000 0.768 22 P CB 0.486 32.188 31.700 0.002 0.000 0.838 23 L N 2.184 123.418 121.223 0.018 0.000 2.083 23 L HA -0.210 4.147 4.340 0.028 0.000 0.209 23 L C 2.017 178.878 176.870 -0.014 0.000 1.083 23 L CA 1.737 56.584 54.840 0.011 0.000 0.752 23 L CB -0.773 41.328 42.059 0.070 0.000 0.899 23 L HN 0.480 nan 8.230 nan 0.000 0.433 24 D N -0.299 120.096 120.400 -0.008 0.000 2.149 24 D HA -0.281 4.376 4.640 0.028 0.000 0.198 24 D C 1.808 178.081 176.300 -0.045 0.000 0.990 24 D CA 1.334 55.321 54.000 -0.022 0.000 0.839 24 D CB -0.371 40.421 40.800 -0.014 0.000 0.948 24 D HN 0.390 nan 8.370 nan 0.000 0.460 25 E N 0.125 120.296 120.200 -0.048 0.000 2.107 25 E HA -0.079 4.288 4.350 0.028 0.000 0.191 25 E C 2.279 178.810 176.600 -0.116 0.000 0.982 25 E CA 0.439 56.800 56.400 -0.066 0.000 0.809 25 E CB 0.286 29.958 29.700 -0.047 0.000 0.756 25 E HN 0.163 nan 8.360 nan 0.000 0.459 26 V N 1.514 121.352 119.914 -0.128 0.000 2.295 26 V HA -0.266 3.870 4.120 0.028 0.000 0.246 26 V C 2.044 178.000 176.094 -0.230 0.000 1.049 26 V CA 1.989 64.163 62.300 -0.209 0.000 1.024 26 V CB -0.509 31.212 31.823 -0.170 0.000 0.648 26 V HN 0.261 nan 8.190 nan 0.000 0.447 27 E N -0.143 119.972 120.200 -0.141 0.000 2.085 27 E HA -0.286 4.080 4.350 0.028 0.000 0.194 27 E C 2.425 178.940 176.600 -0.141 0.000 0.994 27 E CA 1.485 57.814 56.400 -0.118 0.000 0.801 27 E CB -0.228 29.436 29.700 -0.060 0.000 0.743 27 E HN 0.430 nan 8.360 nan 0.000 0.453 28 R N 0.404 120.830 120.500 -0.123 0.000 2.081 28 R HA -0.143 4.213 4.340 0.028 0.000 0.235 28 R C 2.245 178.465 176.300 -0.133 0.000 1.131 28 R CA 1.351 57.386 56.100 -0.109 0.000 0.960 28 R CB -0.180 30.075 30.300 -0.075 0.000 0.856 28 R HN 0.163 nan 8.270 nan 0.000 0.436 29 A N 1.039 123.738 122.820 -0.202 0.000 1.873 29 A HA -0.120 4.216 4.320 0.028 0.000 0.215 29 A C 2.091 179.482 177.584 -0.321 0.000 1.186 29 A CA 1.606 53.485 52.037 -0.263 0.000 0.616 29 A CB -0.608 18.094 19.000 -0.498 0.000 0.823 29 A HN 0.561 nan 8.150 nan 0.000 0.442 30 I N -4.409 115.871 120.570 -0.485 0.000 3.419 30 I HA 0.378 4.565 4.170 0.028 0.000 0.286 30 I C 1.319 177.387 176.117 -0.083 0.000 1.268 30 I CA 0.912 61.972 61.300 -0.401 0.000 1.414 30 I CB -0.189 37.509 38.000 -0.503 0.000 1.074 30 I HN 0.434 nan 8.210 nan 0.000 0.457 31 G N 0.776 109.455 108.800 -0.202 0.000 2.136 31 G HA2 -0.280 3.697 3.960 0.028 0.000 0.242 31 G HA3 -0.280 3.697 3.960 0.028 0.000 0.242 31 G C -0.342 174.028 174.900 -0.884 0.000 0.989 31 G CA 0.429 45.266 45.100 -0.438 0.000 0.682 31 G HN 0.558 nan 8.290 nan 0.000 0.522 32 Y N -0.602 119.670 120.300 -0.045 0.000 2.597 32 Y HA 0.560 5.137 4.550 0.044 0.000 0.340 32 Y C 0.248 176.118 175.900 -0.051 0.000 1.097 32 Y CA -1.267 56.812 58.100 -0.036 0.000 1.037 32 Y CB 1.066 39.504 38.460 -0.037 0.000 1.305 32 Y HN 0.133 nan 8.280 nan 0.000 0.463 33 E N 1.882 122.162 120.200 0.133 0.000 2.331 33 E HA 0.418 4.785 4.350 0.028 0.000 0.272 33 E C -1.073 175.555 176.600 0.046 0.000 1.036 33 E CA -0.467 55.970 56.400 0.062 0.000 0.864 33 E CB 1.248 30.984 29.700 0.059 0.000 1.035 33 E HN 0.394 nan 8.360 nan 0.000 0.408 34 L N 3.298 124.539 121.223 0.030 0.000 2.375 34 L HA 0.376 4.733 4.340 0.028 0.000 0.268 34 L C -2.151 174.758 176.870 0.065 0.000 1.058 34 L CA -2.263 52.593 54.840 0.026 0.000 0.803 34 L CB 0.830 42.897 42.059 0.013 0.000 1.212 34 L HN 0.295 nan 8.230 nan 0.000 0.451 35 P HA 0.035 nan 4.420 nan 0.000 0.266 35 P C -1.128 176.302 177.300 0.218 0.000 1.195 35 P CA 0.102 63.282 63.100 0.133 0.000 0.768 35 P CB 0.362 32.155 31.700 0.155 0.000 0.838 36 E N 0.923 121.195 120.200 0.120 0.000 2.222 36 E HA 0.673 5.040 4.350 0.028 0.000 0.272 36 E C 0.354 176.852 176.600 -0.171 0.000 0.982 36 E CA -0.728 55.669 56.400 -0.005 0.000 0.842 36 E CB 1.677 31.349 29.700 -0.047 0.000 1.144 36 E HN 0.609 nan 8.360 nan 0.000 0.397 37 G N 0.780 109.155 108.800 -0.710 0.000 2.500 37 G HA2 0.013 3.990 3.960 0.028 0.000 0.299 37 G HA3 0.013 3.990 3.960 0.028 0.000 0.299 37 G C -1.390 172.970 174.900 -0.900 0.000 1.242 37 G CA -0.682 43.961 45.100 -0.763 0.000 0.859 37 G HN 0.455 nan 8.290 nan 0.000 0.481 38 D N 0.594 120.670 120.400 -0.540 0.000 2.688 38 D HA 0.484 5.140 4.640 0.028 0.000 0.228 38 D C -0.891 175.345 176.300 -0.106 0.000 1.116 38 D CA -0.000 53.856 54.000 -0.239 0.000 1.023 38 D CB -0.926 39.846 40.800 -0.045 0.000 1.100 38 D HN 0.460 nan 8.370 nan 0.000 0.487 39 Y N -2.146 118.170 120.300 0.026 0.000 2.732 39 Y HA 0.398 4.962 4.550 0.025 0.000 0.342 39 Y C 0.062 175.976 175.900 0.024 0.000 1.203 39 Y CA -1.011 57.109 58.100 0.033 0.000 1.092 39 Y CB 0.629 39.122 38.460 0.054 0.000 1.345 39 Y HN -0.093 nan 8.280 nan 0.000 0.458 40 E N 0.024 120.371 120.200 0.245 0.000 2.568 40 E HA 0.129 4.495 4.350 0.028 0.000 0.220 40 E C -0.205 176.475 176.600 0.134 0.000 0.869 40 E CA 0.648 57.134 56.400 0.143 0.000 1.268 40 E CB 1.362 31.104 29.700 0.071 0.000 1.252 40 E HN 0.759 nan 8.360 nan 0.000 0.606 41 T N -1.768 112.871 114.554 0.142 0.000 2.942 41 T HA 0.284 4.651 4.350 0.028 0.000 0.289 41 T C 0.997 175.720 174.700 0.039 0.000 1.044 41 T CA -0.741 61.404 62.100 0.076 0.000 1.023 41 T CB 1.877 70.782 68.868 0.062 0.000 1.123 41 T HN -0.115 nan 8.240 nan 0.000 0.512 42 I N 1.462 122.028 120.570 -0.008 0.000 2.194 42 I HA -0.141 4.045 4.170 0.028 0.000 0.246 42 I C 2.438 178.499 176.117 -0.093 0.000 1.093 42 I CA 1.812 63.074 61.300 -0.063 0.000 1.355 42 I CB -0.825 37.133 38.000 -0.070 0.000 1.046 42 I HN 0.789 nan 8.210 nan 0.000 0.413 43 S N 0.433 116.106 115.700 -0.045 0.000 2.383 43 S HA -0.078 4.408 4.470 0.028 0.000 0.227 43 S C 2.046 176.667 174.600 0.035 0.000 1.026 43 S CA 1.052 59.216 58.200 -0.060 0.000 0.981 43 S CB -0.988 62.229 63.200 0.029 0.000 0.818 43 S HN 0.712 nan 8.310 nan 0.000 0.472 44 G N 1.633 110.492 108.800 0.100 0.000 2.440 44 G HA2 -0.179 3.797 3.960 0.028 0.000 0.218 44 G HA3 -0.179 3.797 3.960 0.028 0.000 0.218 44 G C 1.365 176.161 174.900 -0.174 0.000 1.154 44 G CA 0.672 45.857 45.100 0.142 0.000 0.767 44 G HN 0.444 nan 8.290 nan 0.000 0.552 45 L N -0.018 120.913 121.223 -0.486 0.000 2.017 45 L HA 0.009 4.366 4.340 0.028 0.000 0.208 45 L C 2.899 179.522 176.870 -0.412 0.000 1.073 45 L CA 0.948 55.237 54.840 -0.918 0.000 0.745 45 L CB -0.185 41.502 42.059 -0.619 0.000 0.894 45 L HN 0.215 nan 8.230 nan 0.000 0.432 46 L N -1.247 119.813 121.223 -0.270 0.000 2.012 46 L HA -0.272 4.084 4.340 0.028 0.000 0.210 46 L C 2.538 179.314 176.870 -0.156 0.000 1.073 46 L CA 1.442 56.144 54.840 -0.230 0.000 0.748 46 L CB -0.699 41.167 42.059 -0.321 0.000 0.891 46 L HN 0.185 nan 8.230 nan 0.000 0.431 47 F N 0.170 120.076 119.950 -0.073 0.000 2.134 47 F HA -0.264 4.279 4.527 0.028 0.000 0.299 47 F C 2.549 178.337 175.800 -0.019 0.000 1.097 47 F CA 1.708 59.690 58.000 -0.031 0.000 1.264 47 F CB -0.625 38.365 39.000 -0.018 0.000 1.001 47 F HN 0.232 nan 8.300 nan 0.000 0.479 48 D N -0.953 119.528 120.400 0.135 0.000 2.097 48 D HA -0.259 4.398 4.640 0.028 0.000 0.195 48 D C 2.085 178.434 176.300 0.082 0.000 0.989 48 D CA 1.583 55.647 54.000 0.107 0.000 0.827 48 D CB -0.183 40.675 40.800 0.097 0.000 0.966 48 D HN 0.402 nan 8.370 nan 0.000 0.456 49 H N 0.006 119.047 119.070 -0.049 0.000 2.321 49 H HA 0.008 4.582 4.556 0.030 0.000 0.300 49 H C 1.881 177.199 175.328 -0.016 0.000 1.087 49 H CA 2.372 58.397 56.048 -0.038 0.000 1.319 49 H CB -0.118 29.594 29.762 -0.083 0.000 1.379 49 H HN 0.156 nan 8.280 nan 0.000 0.501 50 A N 0.204 123.095 122.820 0.117 0.000 2.066 50 A HA -0.107 4.230 4.320 0.028 0.000 0.218 50 A C 1.296 178.907 177.584 0.045 0.000 1.157 50 A CA 0.894 52.972 52.037 0.069 0.000 0.670 50 A CB -0.351 18.678 19.000 0.049 0.000 0.804 50 A HN 0.721 nan 8.150 nan 0.000 0.453 51 N N -1.588 117.154 118.700 0.070 0.000 2.708 51 N HA -0.157 4.600 4.740 0.028 0.000 0.251 51 N C -0.315 175.244 175.510 0.082 0.000 1.017 51 N CA 1.069 54.163 53.050 0.075 0.000 0.742 51 N CB -1.416 37.089 38.487 0.030 0.000 0.943 51 N HN 1.091 nan 8.380 nan 0.000 0.539 52 A N -0.751 122.146 122.820 0.129 0.000 2.586 52 A HA 0.614 4.950 4.320 0.028 0.000 0.290 52 A C -0.461 177.247 177.584 0.207 0.000 1.086 52 A CA -0.801 51.307 52.037 0.119 0.000 0.665 52 A CB 0.638 19.680 19.000 0.069 0.000 1.279 52 A HN 0.176 nan 8.150 nan 0.000 0.423 53 L N 0.327 121.657 121.223 0.178 0.000 2.499 53 L HA 0.212 4.569 4.340 0.028 0.000 0.281 53 L C -0.580 176.361 176.870 0.117 0.000 1.234 53 L CA 0.307 55.286 54.840 0.232 0.000 0.839 53 L CB 0.075 42.222 42.059 0.147 0.000 1.104 53 L HN 0.537 nan 8.230 nan 0.000 0.500 54 L N 3.782 125.044 121.223 0.065 0.000 2.305 54 L HA 0.468 4.824 4.340 0.028 0.000 0.284 54 L C -0.301 176.546 176.870 -0.039 0.000 1.013 54 L CA -0.732 54.050 54.840 -0.097 0.000 0.819 54 L CB 1.294 43.132 42.059 -0.368 0.000 1.227 54 L HN 0.491 nan 8.230 nan 0.000 0.417 55 K N 1.507 121.888 120.400 -0.032 0.000 2.267 55 K HA 0.469 4.805 4.320 0.028 0.000 0.246 55 K C -0.366 176.220 176.600 -0.024 0.000 0.954 55 K CA -0.843 55.436 56.287 -0.013 0.000 0.824 55 K CB 1.893 34.393 32.500 0.000 0.000 1.167 55 K HN 0.403 nan 8.250 nan 0.000 0.431 56 T N 0.829 115.374 114.554 -0.015 0.000 2.905 56 T HA 0.178 4.545 4.350 0.028 0.000 0.299 56 T C 1.272 175.962 174.700 -0.016 0.000 1.024 56 T CA 1.667 63.758 62.100 -0.016 0.000 1.151 56 T CB 0.072 68.935 68.868 -0.008 0.000 0.987 56 T HN 0.820 nan 8.240 nan 0.000 0.535 57 G N 3.225 112.014 108.800 -0.019 0.000 2.241 57 G HA2 -0.220 3.757 3.960 0.028 0.000 0.244 57 G HA3 -0.220 3.757 3.960 0.028 0.000 0.244 57 G C -0.084 174.804 174.900 -0.021 0.000 0.998 57 G CA -0.186 44.904 45.100 -0.017 0.000 0.621 57 G HN 0.697 nan 8.290 nan 0.000 0.519 58 D N 0.539 120.921 120.400 -0.029 0.000 2.455 58 D HA 0.436 5.092 4.640 0.028 0.000 0.241 58 D C 0.434 176.710 176.300 -0.039 0.000 1.138 58 D CA 0.405 54.386 54.000 -0.033 0.000 0.877 58 D CB 1.618 42.391 40.800 -0.045 0.000 1.187 58 D HN 0.264 nan 8.370 nan 0.000 0.451 59 V N 3.584 123.479 119.914 -0.032 0.000 2.448 59 V HA 0.440 4.577 4.120 0.028 0.000 0.295 59 V C 0.046 176.115 176.094 -0.041 0.000 1.025 59 V CA -0.724 61.554 62.300 -0.036 0.000 0.859 59 V CB 1.486 33.294 31.823 -0.025 0.000 0.988 59 V HN 0.302 nan 8.190 nan 0.000 0.431 60 I N 3.917 124.447 120.570 -0.068 0.000 2.498 60 I HA 0.451 4.638 4.170 0.028 0.000 0.290 60 I C -0.093 175.945 176.117 -0.132 0.000 1.032 60 I CA -0.180 61.065 61.300 -0.092 0.000 1.073 60 I CB 2.064 39.984 38.000 -0.134 0.000 1.251 60 I HN 0.578 nan 8.210 nan 0.000 0.426 61 E N 6.640 126.763 120.200 -0.128 0.000 2.158 61 E HA 0.611 4.978 4.350 0.028 0.000 0.271 61 E C -1.030 175.434 176.600 -0.227 0.000 0.911 61 E CA -0.500 55.821 56.400 -0.132 0.000 0.767 61 E CB 2.169 31.834 29.700 -0.059 0.000 1.120 61 E HN 0.411 nan 8.360 nan 0.000 0.405 62 I N 4.413 124.840 120.570 -0.238 0.000 2.436 62 I HA 0.309 4.495 4.170 0.028 0.000 0.289 62 I C -2.393 173.642 176.117 -0.137 0.000 1.010 62 I CA -2.651 58.494 61.300 -0.259 0.000 1.098 62 I CB 1.818 39.630 38.000 -0.313 0.000 1.266 62 I HN 0.180 nan 8.210 nan 0.000 0.434 63 P HA 0.239 nan 4.420 nan 0.000 0.271 63 P C -0.752 176.460 177.300 -0.148 0.000 1.216 63 P CA -0.094 62.930 63.100 -0.127 0.000 0.776 63 P CB 0.627 32.267 31.700 -0.101 0.000 0.881 64 L N 2.559 123.653 121.223 -0.215 0.000 2.360 64 L HA 0.344 4.701 4.340 0.028 0.000 0.271 64 L C 0.578 177.285 176.870 -0.272 0.000 1.057 64 L CA -0.839 53.888 54.840 -0.188 0.000 0.803 64 L CB 0.542 42.483 42.059 -0.196 0.000 1.207 64 L HN 0.232 nan 8.230 nan 0.000 0.445 65 D N 0.985 121.311 120.400 -0.124 0.000 2.414 65 D HA 0.184 4.841 4.640 0.028 0.000 0.242 65 D C -0.236 176.012 176.300 -0.087 0.000 1.129 65 D CA 0.189 54.137 54.000 -0.087 0.000 0.885 65 D CB 0.549 41.379 40.800 0.050 0.000 1.198 65 D HN 0.002 nan 8.370 nan 0.000 0.437 66 F N 1.303 121.311 119.950 0.097 0.000 2.490 66 F HA 0.091 4.635 4.527 0.028 0.000 0.336 66 F C 1.607 177.508 175.800 0.168 0.000 1.178 66 F CA 0.067 58.143 58.000 0.126 0.000 1.301 66 F CB 0.434 39.576 39.000 0.236 0.000 1.175 66 F HN 0.086 nan 8.300 nan 0.000 0.593 67 E N 2.361 122.803 120.200 0.404 0.000 2.227 67 E HA 0.226 4.593 4.350 0.028 0.000 0.268 67 E C -1.793 174.978 176.600 0.284 0.000 0.990 67 E CA -1.789 54.784 56.400 0.287 0.000 0.856 67 E CB 0.661 30.507 29.700 0.242 0.000 1.159 67 E HN 0.201 nan 8.360 nan 0.000 0.401 68 P HA -0.214 nan 4.420 nan 0.000 0.216 68 P C 1.132 178.538 177.300 0.177 0.000 1.153 68 P CA 1.482 64.676 63.100 0.156 0.000 0.858 68 P CB 0.238 31.986 31.700 0.079 0.000 0.789 69 E N -0.512 119.773 120.200 0.143 0.000 2.338 69 E HA -0.193 4.173 4.350 0.028 0.000 0.197 69 E C 0.900 177.560 176.600 0.101 0.000 1.007 69 E CA 1.094 57.560 56.400 0.109 0.000 0.849 69 E CB -1.064 28.690 29.700 0.089 0.000 0.774 69 E HN 0.284 nan 8.360 nan 0.000 0.506 70 D N 0.337 120.813 120.400 0.128 0.000 2.264 70 D HA -0.122 4.534 4.640 0.028 0.000 0.208 70 D C 0.848 177.039 176.300 -0.182 0.000 0.966 70 D CA 0.867 54.868 54.000 0.003 0.000 0.864 70 D CB -0.212 40.619 40.800 0.052 0.000 0.933 70 D HN 0.369 nan 8.370 nan 0.000 0.499 71 Y N -0.083 120.154 120.300 -0.106 0.000 2.457 71 Y HA 0.178 4.744 4.550 0.026 0.000 0.263 71 Y C 0.601 176.458 175.900 -0.071 0.000 1.164 71 Y CA -0.563 57.459 58.100 -0.130 0.000 1.274 71 Y CB 0.250 38.630 38.460 -0.134 0.000 1.097 71 Y HN -0.128 nan 8.280 nan 0.000 0.523 72 L N 2.291 123.560 121.223 0.077 0.000 2.456 72 L HA 0.144 4.500 4.340 0.028 0.000 0.277 72 L C 0.368 177.248 176.870 0.017 0.000 1.124 72 L CA 0.120 54.989 54.840 0.048 0.000 0.880 72 L CB -0.249 41.836 42.059 0.044 0.000 1.192 72 L HN 0.354 nan 8.230 nan 0.000 0.463 73 N N 2.337 121.046 118.700 0.016 0.000 2.782 73 N HA -0.261 4.495 4.740 0.028 0.000 0.251 73 N C -0.481 175.018 175.510 -0.018 0.000 1.101 73 N CA 0.821 53.871 53.050 0.001 0.000 0.764 73 N CB -1.487 36.999 38.487 -0.002 0.000 1.122 73 N HN 0.717 nan 8.380 nan 0.000 0.561 74 N N 0.141 118.824 118.700 -0.029 0.000 2.629 74 N HA 0.132 4.889 4.740 0.028 0.000 0.277 74 N C 0.866 176.325 175.510 -0.085 0.000 1.188 74 N CA 0.257 53.259 53.050 -0.081 0.000 0.835 74 N CB 0.917 39.317 38.487 -0.144 0.000 1.420 74 N HN 0.115 nan 8.380 nan 0.000 0.542 75 T N -1.336 113.201 114.554 -0.030 0.000 2.995 75 T HA -0.022 4.344 4.350 0.028 0.000 0.269 75 T C 0.675 175.356 174.700 -0.032 0.000 1.091 75 T CA 0.904 63.024 62.100 0.033 0.000 1.128 75 T CB -0.193 68.694 68.868 0.030 0.000 0.891 75 T HN 0.387 nan 8.240 nan 0.000 0.492 76 S N 1.581 117.198 115.700 -0.138 0.000 2.128 76 S HA 0.468 4.954 4.470 0.028 0.000 0.157 76 S C -2.932 171.509 174.600 -0.266 0.000 1.650 76 S CA -1.420 56.679 58.200 -0.169 0.000 1.269 76 S CB 0.857 64.015 63.200 -0.070 0.000 1.227 76 S HN 0.272 nan 8.310 nan 0.000 0.405 77 P HA 0.227 nan 4.420 nan 0.000 0.272 77 P C -0.406 176.793 177.300 -0.167 0.000 1.223 77 P CA 0.039 62.849 63.100 -0.482 0.000 0.784 77 P CB 0.511 31.631 31.700 -0.966 0.000 0.923 78 T N 2.558 117.124 114.554 0.019 0.000 2.780 78 T HA 0.148 4.515 4.350 0.028 0.000 0.294 78 T C 0.409 175.258 174.700 0.249 0.000 0.949 78 T CA -0.248 61.923 62.100 0.119 0.000 1.074 78 T CB 0.111 69.000 68.868 0.035 0.000 0.910 78 T HN 0.322 nan 8.240 nan 0.000 0.501 79 Q N 2.525 122.436 119.800 0.185 0.000 2.330 79 Q HA 0.121 4.478 4.340 0.028 0.000 0.279 79 Q C 0.311 176.211 176.000 -0.166 0.000 1.024 79 Q CA 0.245 55.955 55.803 -0.154 0.000 0.900 79 Q CB 0.767 29.401 28.738 -0.173 0.000 1.221 79 Q HN 0.419 nan 8.270 nan 0.000 0.396 80 R N 1.915 122.241 120.500 -0.291 0.000 2.490 80 R HA 0.337 4.693 4.340 0.028 0.000 0.280 80 R C -0.288 175.888 176.300 -0.206 0.000 1.077 80 R CA -0.320 55.632 56.100 -0.247 0.000 1.065 80 R CB 0.635 30.699 30.300 -0.394 0.000 1.003 80 R HN 0.440 nan 8.270 nan 0.000 0.470 81 I N 3.541 124.036 120.570 -0.126 0.000 2.433 81 I HA 0.213 4.399 4.170 0.028 0.000 0.292 81 I C -0.538 175.544 176.117 -0.059 0.000 1.001 81 I CA -1.043 60.201 61.300 -0.094 0.000 1.119 81 I CB 1.583 39.544 38.000 -0.065 0.000 1.289 81 I HN 0.416 nan 8.210 nan 0.000 0.438 82 L N 7.039 128.224 121.223 -0.064 0.000 2.257 82 L HA 0.429 4.786 4.340 0.028 0.000 0.290 82 L C 0.229 177.071 176.870 -0.046 0.000 1.044 82 L CA -0.123 54.699 54.840 -0.031 0.000 0.810 82 L CB 0.528 42.556 42.059 -0.051 0.000 1.193 82 L HN 0.590 nan 8.230 nan 0.000 0.425 83 R N 5.542 126.035 120.500 -0.011 0.000 2.254 83 R HA 0.581 4.937 4.340 0.028 0.000 0.318 83 R C -1.296 174.994 176.300 -0.016 0.000 1.031 83 R CA -0.441 55.644 56.100 -0.025 0.000 0.905 83 R CB 0.521 30.815 30.300 -0.010 0.000 1.050 83 R HN 0.727 nan 8.270 nan 0.000 0.456 84 I N 3.282 123.822 120.570 -0.051 0.000 2.406 84 I HA 0.258 4.444 4.170 0.028 0.000 0.290 84 I C -0.441 175.645 176.117 -0.051 0.000 0.999 84 I CA -0.475 60.795 61.300 -0.050 0.000 1.124 84 I CB 2.415 40.361 38.000 -0.091 0.000 1.289 84 I HN 0.533 nan 8.210 nan 0.000 0.441 85 T N 5.223 119.757 114.554 -0.032 0.000 2.792 85 T HA 0.391 4.757 4.350 0.028 0.000 0.280 85 T C -0.140 174.537 174.700 -0.038 0.000 0.990 85 T CA -0.540 61.539 62.100 -0.033 0.000 0.960 85 T CB 1.665 70.522 68.868 -0.018 0.000 0.939 85 T HN 0.160 nan 8.240 nan 0.000 0.439 86 V N 5.459 125.342 119.914 -0.051 0.000 2.439 86 V HA 0.150 4.287 4.120 0.028 0.000 0.271 86 V C 1.085 177.160 176.094 -0.033 0.000 1.040 86 V CA 0.125 62.392 62.300 -0.055 0.000 1.002 86 V CB 0.221 31.999 31.823 -0.074 0.000 1.000 86 V HN 0.853 nan 8.190 nan 0.000 0.477 87 L N 3.164 124.373 121.223 -0.023 0.000 2.408 87 L HA 0.392 4.749 4.340 0.028 0.000 0.215 87 L C 0.910 177.775 176.870 -0.009 0.000 1.081 87 L CA 0.606 55.439 54.840 -0.012 0.000 0.840 87 L CB 0.365 42.421 42.059 -0.005 0.000 1.002 87 L HN 0.637 nan 8.230 nan 0.000 0.468 88 E N -0.221 119.973 120.200 -0.010 0.000 2.321 88 E HA 0.474 4.841 4.350 0.028 0.000 0.278 88 E C -1.672 174.927 176.600 -0.003 0.000 0.902 88 E CA -0.367 56.031 56.400 -0.003 0.000 0.758 88 E CB 2.968 32.669 29.700 0.001 0.000 1.213 88 E HN -0.270 nan 8.360 nan 0.000 0.426 89 V N 3.229 123.145 119.914 0.004 0.000 2.604 89 V HA 0.501 4.638 4.120 0.028 0.000 0.305 89 V C -0.739 175.369 176.094 0.023 0.000 1.043 89 V CA -0.642 61.666 62.300 0.014 0.000 0.888 89 V CB 1.971 33.804 31.823 0.017 0.000 0.995 89 V HN 0.681 nan 8.190 nan 0.000 0.429 90 E N 3.096 123.316 120.200 0.033 0.000 2.275 90 E HA 0.538 4.904 4.350 0.028 0.000 0.270 90 E C -0.677 175.948 176.600 0.042 0.000 0.882 90 E CA -0.931 55.487 56.400 0.031 0.000 0.758 90 E CB 2.020 31.735 29.700 0.025 0.000 1.195 90 E HN 0.544 nan 8.360 nan 0.000 0.419 91 R N 2.635 123.157 120.500 0.036 0.000 3.416 91 R HA -0.258 4.099 4.340 0.028 0.000 0.263 91 R C -0.340 175.993 176.300 0.055 0.000 1.053 91 R CA 0.518 56.640 56.100 0.036 0.000 0.705 91 R CB -1.854 28.463 30.300 0.029 0.000 1.124 91 R HN 0.850 nan 8.270 nan 0.000 0.444 92 N N -2.360 116.381 118.700 0.069 0.000 2.828 92 N HA -0.177 4.580 4.740 0.028 0.000 0.248 92 N C -0.028 175.607 175.510 0.208 0.000 1.044 92 N CA 1.612 54.727 53.050 0.109 0.000 0.851 92 N CB -0.873 37.662 38.487 0.082 0.000 1.136 92 N HN 0.434 nan 8.380 nan 0.000 0.572 93 V N -3.120 116.899 119.914 0.175 0.000 2.735 93 V HA 0.732 4.868 4.120 0.028 0.000 0.310 93 V C -2.654 173.498 176.094 0.096 0.000 1.061 93 V CA -2.099 60.344 62.300 0.239 0.000 0.913 93 V CB 2.481 34.457 31.823 0.254 0.000 1.005 93 V HN -0.255 nan 8.190 nan 0.000 0.428 94 P HA 0.199 nan 4.420 nan 0.000 0.267 94 P C 0.666 177.968 177.300 0.004 0.000 1.205 94 P CA 0.323 63.407 63.100 -0.026 0.000 0.765 94 P CB 1.078 32.717 31.700 -0.102 0.000 0.828 95 V N 0.349 120.266 119.914 0.004 0.000 3.612 95 V HA 0.347 4.483 4.120 0.028 0.000 0.268 95 V C 0.209 176.305 176.094 0.004 0.000 1.365 95 V CA 0.764 63.070 62.300 0.011 0.000 1.044 95 V CB -0.150 31.683 31.823 0.017 0.000 0.820 95 V HN 0.222 nan 8.190 nan 0.000 0.444 96 K N 1.279 121.678 120.400 -0.003 0.000 2.482 96 K HA 0.740 5.077 4.320 0.028 0.000 0.251 96 K C -1.533 175.061 176.600 -0.009 0.000 0.936 96 K CA -0.278 56.009 56.287 -0.000 0.000 0.791 96 K CB 3.008 35.511 32.500 0.005 0.000 1.213 96 K HN 0.219 nan 8.250 nan 0.000 0.428 97 L N 1.262 122.483 121.223 -0.003 0.000 2.408 97 L HA 0.629 4.985 4.340 0.028 0.000 0.268 97 L C -0.357 176.525 176.870 0.020 0.000 0.986 97 L CA -1.210 53.624 54.840 -0.009 0.000 0.820 97 L CB 2.215 44.257 42.059 -0.028 0.000 1.303 97 L HN 0.668 nan 8.230 nan 0.000 0.411 98 A N 3.261 126.093 122.820 0.019 0.000 2.290 98 A HA 0.783 5.120 4.320 0.028 0.000 0.310 98 A C -0.974 176.650 177.584 0.068 0.000 1.202 98 A CA -0.322 51.743 52.037 0.047 0.000 0.837 98 A CB 0.656 19.671 19.000 0.025 0.000 1.139 98 A HN 0.473 nan 8.150 nan 0.000 0.509 99 L N 1.793 123.106 121.223 0.151 0.000 2.346 99 L HA 0.747 5.103 4.340 0.028 0.000 0.276 99 L C 0.245 177.284 176.870 0.282 0.000 1.006 99 L CA 0.142 55.107 54.840 0.208 0.000 0.817 99 L CB 1.824 44.047 42.059 0.273 0.000 1.272 99 L HN 0.830 nan 8.230 nan 0.000 0.421 100 A N 3.287 126.226 122.820 0.198 0.000 2.381 100 A HA 0.681 5.017 4.320 0.028 0.000 0.299 100 A C -1.387 176.309 177.584 0.187 0.000 1.049 100 A CA -0.562 51.574 52.037 0.165 0.000 0.715 100 A CB 1.199 20.230 19.000 0.052 0.000 1.222 100 A HN 0.560 nan 8.150 nan 0.000 0.428 101 L N 3.614 124.995 121.223 0.263 0.000 2.361 101 L HA 0.429 4.786 4.340 0.028 0.000 0.278 101 L C -0.176 176.743 176.870 0.082 0.000 1.113 101 L CA 0.215 55.172 54.840 0.195 0.000 0.849 101 L CB -0.092 42.155 42.059 0.313 0.000 1.155 101 L HN 0.669 nan 8.230 nan 0.000 0.452 102 L N 0.000 121.244 121.223 0.035 0.000 2.949 102 L HA 0.000 4.357 4.340 0.028 0.000 0.249 102 L CA 0.000 54.845 54.840 0.008 0.000 0.813 102 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 102 L HN 0.000 nan 8.230 nan 0.000 0.502