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 3gax_1_A DATA FIRST_RESID 12 DATA SEQUENCE GPMDASVEEE GVRRALDFAV GEYNKASNDM YHSRACQVVR ARKQIVAGVN DATA SEQUENCE YFLDVELCRT TCTKTQXXLD NCPFHDQPHL KRKAFcSFQI YAVPWQGTMT DATA SEQUENCE LSKSTcQDA 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 12 G HA2 0.000 nan 3.960 nan 0.000 0.244 12 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 12 G C 0.000 174.889 174.900 -0.019 0.000 0.946 12 G CA 0.000 45.084 45.100 -0.026 0.000 0.502 13 P HA 0.434 nan 4.420 nan 0.000 0.275 13 P C 0.166 177.464 177.300 -0.004 0.000 1.228 13 P CA -0.345 62.739 63.100 -0.026 0.000 0.786 13 P CB 0.820 32.407 31.700 -0.190 0.000 0.927 14 M N -0.361 119.261 119.600 0.038 0.000 2.537 14 M HA 0.509 4.989 4.480 0.000 0.000 0.324 14 M C -0.652 175.682 176.300 0.058 0.000 1.187 14 M CA -0.912 54.410 55.300 0.037 0.000 0.993 14 M CB 1.062 33.685 32.600 0.038 0.000 1.666 14 M HN 0.016 nan 8.290 nan 0.000 0.461 15 D N 1.867 122.297 120.400 0.050 0.000 2.472 15 D HA 0.468 5.108 4.640 0.000 0.000 0.237 15 D C -0.451 175.899 176.300 0.083 0.000 1.141 15 D CA 0.639 54.678 54.000 0.065 0.000 0.875 15 D CB 1.049 41.878 40.800 0.049 0.000 1.192 15 D HN 0.783 nan 8.370 nan 0.000 0.450 16 A N 0.920 123.803 122.820 0.105 0.000 2.552 16 A HA 0.760 5.080 4.320 0.000 0.000 0.288 16 A C -0.668 176.981 177.584 0.108 0.000 1.193 16 A CA -0.510 51.599 52.037 0.120 0.000 0.713 16 A CB 1.643 20.746 19.000 0.173 0.000 1.305 16 A HN 0.540 nan 8.150 nan 0.000 0.424 17 S N -1.383 114.379 115.700 0.103 0.000 2.618 17 S HA 0.502 4.972 4.470 0.000 0.000 0.277 17 S C 0.131 174.776 174.600 0.074 0.000 1.138 17 S CA 0.067 58.315 58.200 0.081 0.000 0.844 17 S CB 1.126 64.364 63.200 0.062 0.000 1.127 17 S HN 1.332 nan 8.310 nan 0.000 0.474 18 V N 1.440 121.389 119.914 0.058 0.000 3.078 18 V HA -0.049 4.071 4.120 0.000 0.000 0.265 18 V C 2.269 178.384 176.094 0.035 0.000 1.122 18 V CA 1.782 64.107 62.300 0.042 0.000 1.141 18 V CB -1.025 30.821 31.823 0.038 0.000 0.735 18 V HN 0.940 nan 8.190 nan 0.000 0.498 19 E N -0.066 120.158 120.200 0.039 0.000 2.265 19 E HA -0.134 4.216 4.350 0.000 0.000 0.196 19 E C 0.621 177.243 176.600 0.036 0.000 0.996 19 E CA 0.321 56.742 56.400 0.034 0.000 0.832 19 E CB 0.056 29.777 29.700 0.035 0.000 0.756 19 E HN 0.707 nan 8.360 nan 0.000 0.491 20 E N 1.278 121.506 120.200 0.048 0.000 2.290 20 E HA -0.030 4.320 4.350 0.000 0.000 0.277 20 E C 0.762 177.382 176.600 0.034 0.000 1.035 20 E CA -0.217 56.217 56.400 0.057 0.000 0.873 20 E CB 0.998 30.756 29.700 0.097 0.000 1.029 20 E HN 0.116 nan 8.360 nan 0.000 0.419 21 E N 3.503 123.721 120.200 0.029 0.000 2.097 21 E HA -0.205 4.145 4.350 0.000 0.000 0.196 21 E C 1.805 178.389 176.600 -0.028 0.000 1.000 21 E CA 1.589 57.992 56.400 0.006 0.000 0.804 21 E CB -0.099 29.609 29.700 0.013 0.000 0.740 21 E HN 0.791 nan 8.360 nan 0.000 0.454 22 G N 0.700 109.501 108.800 0.002 0.000 2.418 22 G HA2 -0.218 3.743 3.960 0.000 0.000 0.217 22 G HA3 -0.218 3.743 3.960 0.000 0.000 0.217 22 G C 1.791 176.454 174.900 -0.395 0.000 1.158 22 G CA 1.084 46.144 45.100 -0.067 0.000 0.771 22 G HN 0.237 nan 8.290 nan 0.000 0.545 23 V N 1.010 120.784 119.914 -0.233 0.000 2.287 23 V HA -0.249 3.871 4.120 0.000 0.000 0.248 23 V C 2.941 178.907 176.094 -0.213 0.000 1.053 23 V CA 2.231 64.362 62.300 -0.282 0.000 1.027 23 V CB -0.556 31.266 31.823 -0.001 0.000 0.646 23 V HN 0.347 nan 8.190 nan 0.000 0.447 24 R N -0.265 120.168 120.500 -0.113 0.000 2.091 24 R HA -0.134 4.206 4.340 0.000 0.000 0.238 24 R C 2.543 178.784 176.300 -0.099 0.000 1.136 24 R CA 1.463 57.520 56.100 -0.071 0.000 0.959 24 R CB -0.406 29.873 30.300 -0.034 0.000 0.856 24 R HN 0.498 nan 8.270 nan 0.000 0.437 25 R N 0.378 120.793 120.500 -0.141 0.000 2.081 25 R HA -0.059 4.281 4.340 0.000 0.000 0.235 25 R C 2.376 178.583 176.300 -0.154 0.000 1.131 25 R CA 1.368 57.386 56.100 -0.135 0.000 0.960 25 R CB -0.367 29.848 30.300 -0.141 0.000 0.856 25 R HN 0.212 nan 8.270 nan 0.000 0.436 26 A N 1.330 123.964 122.820 -0.309 0.000 1.933 26 A HA -0.155 4.165 4.320 0.000 0.000 0.218 26 A C 2.099 179.624 177.584 -0.098 0.000 1.175 26 A CA 0.999 52.872 52.037 -0.273 0.000 0.628 26 A CB -0.444 18.182 19.000 -0.624 0.000 0.814 26 A HN 0.236 nan 8.150 nan 0.000 0.444 27 L N 0.356 121.511 121.223 -0.112 0.000 2.012 27 L HA -0.183 4.157 4.340 0.000 0.000 0.210 27 L C 1.998 178.829 176.870 -0.065 0.000 1.073 27 L CA 2.878 57.686 54.840 -0.053 0.000 0.748 27 L CB -0.697 41.351 42.059 -0.018 0.000 0.891 27 L HN 0.458 nan 8.230 nan 0.000 0.431 28 D N -1.213 119.167 120.400 -0.033 0.000 2.104 28 D HA -0.298 4.342 4.640 0.000 0.000 0.194 28 D C 2.097 178.392 176.300 -0.009 0.000 0.994 28 D CA 1.629 55.622 54.000 -0.012 0.000 0.830 28 D CB -0.375 40.427 40.800 0.004 0.000 0.959 28 D HN 0.400 nan 8.370 nan 0.000 0.452 29 F N 1.134 120.997 119.950 -0.144 0.000 2.069 29 F HA -0.173 4.355 4.527 0.000 0.000 0.298 29 F C 2.164 177.837 175.800 -0.211 0.000 1.113 29 F CA 2.246 60.155 58.000 -0.151 0.000 1.214 29 F CB -0.760 38.148 39.000 -0.154 0.000 0.978 29 F HN 0.024 nan 8.300 nan 0.000 0.474 30 A N -0.098 122.479 122.820 -0.405 0.000 1.877 30 A HA -0.125 4.195 4.320 0.000 0.000 0.216 30 A C 2.304 179.408 177.584 -0.800 0.000 1.186 30 A CA 2.071 53.620 52.037 -0.813 0.000 0.620 30 A CB -1.414 16.930 19.000 -1.092 0.000 0.822 30 A HN 0.306 nan 8.150 nan 0.000 0.443 31 V N 0.012 119.626 119.914 -0.499 0.000 2.358 31 V HA -0.164 3.956 4.120 0.000 0.000 0.246 31 V C 2.831 178.855 176.094 -0.116 0.000 1.047 31 V CA 1.809 63.968 62.300 -0.235 0.000 1.035 31 V CB -1.567 30.193 31.823 -0.105 0.000 0.658 31 V HN 0.616 nan 8.190 nan 0.000 0.452 32 G N -0.116 108.590 108.800 -0.156 0.000 2.491 32 G HA2 -0.272 3.688 3.960 0.000 0.000 0.218 32 G HA3 -0.272 3.688 3.960 0.000 0.000 0.218 32 G C 1.478 176.268 174.900 -0.183 0.000 1.180 32 G CA 0.942 45.969 45.100 -0.122 0.000 0.774 32 G HN 0.477 nan 8.290 nan 0.000 0.562 33 E N -0.115 119.861 120.200 -0.373 0.000 2.051 33 E HA -0.144 4.207 4.350 0.000 0.000 0.192 33 E C 2.023 178.519 176.600 -0.174 0.000 0.991 33 E CA 0.893 57.088 56.400 -0.342 0.000 0.799 33 E CB -0.642 28.730 29.700 -0.547 0.000 0.748 33 E HN 0.584 nan 8.360 nan 0.000 0.449 34 Y N 2.493 122.649 120.300 -0.239 0.000 2.069 34 Y HA -0.299 4.252 4.550 0.000 0.000 0.278 34 Y C 1.977 177.842 175.900 -0.058 0.000 1.175 34 Y CA 2.111 60.153 58.100 -0.097 0.000 1.134 34 Y CB -0.238 38.202 38.460 -0.034 0.000 0.965 34 Y HN 0.049 nan 8.280 nan 0.000 0.498 35 N N 0.321 119.053 118.700 0.053 0.000 2.142 35 N HA -0.177 4.564 4.740 0.000 0.000 0.186 35 N C 1.915 177.391 175.510 -0.056 0.000 1.023 35 N CA 1.431 54.498 53.050 0.028 0.000 0.852 35 N CB -0.397 38.176 38.487 0.144 0.000 0.998 35 N HN 0.428 nan 8.380 nan 0.000 0.424 36 K N 1.160 121.520 120.400 -0.068 0.000 2.032 36 K HA -0.063 4.257 4.320 0.000 0.000 0.209 36 K C 1.868 178.405 176.600 -0.105 0.000 1.048 36 K CA 1.459 57.700 56.287 -0.077 0.000 0.927 36 K CB -0.088 32.361 32.500 -0.085 0.000 0.712 36 K HN 0.073 nan 8.250 nan 0.000 0.441 37 A N 0.829 123.559 122.820 -0.151 0.000 2.067 37 A HA -0.042 4.278 4.320 0.000 0.000 0.219 37 A C 1.158 178.628 177.584 -0.190 0.000 1.158 37 A CA 1.048 52.989 52.037 -0.161 0.000 0.661 37 A CB -0.452 18.447 19.000 -0.169 0.000 0.801 37 A HN 0.517 nan 8.150 nan 0.000 0.452 38 S N -0.832 114.719 115.700 -0.250 0.000 2.632 38 S HA 0.266 4.736 4.470 0.000 0.000 0.271 38 S C 0.211 174.745 174.600 -0.110 0.000 1.260 38 S CA -0.105 57.956 58.200 -0.231 0.000 1.010 38 S CB 0.591 63.599 63.200 -0.320 0.000 0.965 38 S HN 0.423 nan 8.310 nan 0.000 0.534 39 N N 0.350 119.007 118.700 -0.071 0.000 2.336 39 N HA 0.089 4.829 4.740 0.000 0.000 0.189 39 N C -0.512 174.997 175.510 -0.001 0.000 1.113 39 N CA -0.093 52.938 53.050 -0.032 0.000 0.858 39 N CB 0.092 38.567 38.487 -0.020 0.000 0.970 39 N HN 0.615 nan 8.380 nan 0.000 0.471 40 D N 0.869 121.278 120.400 0.014 0.000 2.455 40 D HA -0.028 4.612 4.640 0.000 0.000 0.241 40 D C 0.795 177.131 176.300 0.058 0.000 1.138 40 D CA 0.250 54.299 54.000 0.082 0.000 0.877 40 D CB 0.912 41.786 40.800 0.124 0.000 1.187 40 D HN 0.075 nan 8.370 nan 0.000 0.451 41 M N 2.822 122.462 119.600 0.065 0.000 2.394 41 M HA -0.110 4.370 4.480 0.000 0.000 0.264 41 M C -0.245 175.865 176.300 -0.317 0.000 1.073 41 M CA 0.952 56.160 55.300 -0.153 0.000 1.111 41 M CB 0.239 32.679 32.600 -0.267 0.000 1.401 41 M HN 0.355 nan 8.290 nan 0.000 0.448 42 Y N -1.412 118.934 120.300 0.076 0.000 2.496 42 Y HA 0.279 4.829 4.550 0.000 0.000 0.331 42 Y C 0.001 175.990 175.900 0.149 0.000 1.140 42 Y CA -1.028 57.139 58.100 0.112 0.000 1.166 42 Y CB 0.519 39.053 38.460 0.125 0.000 1.249 42 Y HN -0.035 nan 8.280 nan 0.000 0.479 43 H N 0.156 119.356 119.070 0.216 0.000 2.610 43 H HA 0.433 4.989 4.556 0.000 0.000 0.336 43 H C -0.884 174.555 175.328 0.185 0.000 1.087 43 H CA -0.170 55.967 56.048 0.148 0.000 1.405 43 H CB 0.757 30.568 29.762 0.083 0.000 1.460 43 H HN 0.561 nan 8.280 nan 0.000 0.538 44 S N 4.358 119.868 115.700 -0.317 0.000 2.537 44 S HA 0.667 5.137 4.470 0.000 0.000 0.301 44 S C -0.501 173.865 174.600 -0.391 0.000 1.092 44 S CA -0.928 57.164 58.200 -0.179 0.000 1.048 44 S CB 1.297 64.526 63.200 0.048 0.000 1.053 44 S HN 0.635 nan 8.310 nan 0.000 0.501 45 R N 0.441 120.915 120.500 -0.043 0.000 2.808 45 R HA 0.647 4.987 4.340 0.000 0.000 0.272 45 R C -1.040 175.374 176.300 0.189 0.000 0.995 45 R CA -1.050 55.092 56.100 0.071 0.000 0.917 45 R CB 1.556 31.945 30.300 0.148 0.000 1.217 45 R HN 0.653 nan 8.270 nan 0.000 0.471 46 A N 0.928 123.825 122.820 0.130 0.000 2.476 46 A HA 0.121 4.441 4.320 0.000 0.000 0.275 46 A C 1.241 178.896 177.584 0.118 0.000 1.133 46 A CA -0.471 51.613 52.037 0.078 0.000 0.797 46 A CB -0.567 18.468 19.000 0.059 0.000 1.081 46 A HN 1.011 nan 8.150 nan 0.000 0.510 47 C N 1.056 120.278 119.300 -0.131 0.000 2.514 47 C HA 0.347 4.808 4.460 0.000 0.000 0.271 47 C C 0.678 175.581 174.990 -0.144 0.000 1.399 47 C CA 0.067 58.869 59.018 -0.360 0.000 1.765 47 C CB -1.395 25.795 27.740 -0.917 0.000 1.893 47 C HN 0.818 nan 8.230 nan 0.000 0.531 48 Q N 0.260 120.010 119.800 -0.083 0.000 2.284 48 Q HA 0.543 4.883 4.340 0.000 0.000 0.269 48 Q C -1.933 174.067 176.000 -0.001 0.000 1.026 48 Q CA -0.342 55.444 55.803 -0.029 0.000 0.831 48 Q CB 2.492 31.211 28.738 -0.031 0.000 1.322 48 Q HN 0.243 nan 8.270 nan 0.000 0.419 49 V N 4.853 124.780 119.914 0.022 0.000 2.348 49 V HA 0.147 4.268 4.120 0.000 0.000 0.270 49 V C 0.806 176.928 176.094 0.048 0.000 1.037 49 V CA -0.133 62.187 62.300 0.035 0.000 0.872 49 V CB 1.101 32.951 31.823 0.046 0.000 1.002 49 V HN 0.813 nan 8.190 nan 0.000 0.464 50 V N 4.570 124.523 119.914 0.065 0.000 2.500 50 V HA 0.176 4.296 4.120 0.000 0.000 0.243 50 V C 0.948 177.096 176.094 0.089 0.000 1.039 50 V CA 1.114 63.470 62.300 0.094 0.000 1.053 50 V CB -0.125 31.811 31.823 0.188 0.000 0.695 50 V HN 0.831 nan 8.190 nan 0.000 0.463 51 R N -0.636 119.922 120.500 0.096 0.000 2.626 51 R HA 0.651 4.991 4.340 0.000 0.000 0.274 51 R C -1.705 174.663 176.300 0.113 0.000 1.031 51 R CA -0.036 56.123 56.100 0.098 0.000 0.898 51 R CB 2.039 32.404 30.300 0.107 0.000 1.222 51 R HN 0.242 nan 8.270 nan 0.000 0.455 52 A N 3.719 126.612 122.820 0.122 0.000 2.374 52 A HA 0.763 5.083 4.320 0.000 0.000 0.305 52 A C -1.048 176.644 177.584 0.180 0.000 1.053 52 A CA -0.720 51.415 52.037 0.164 0.000 0.726 52 A CB 1.477 20.567 19.000 0.149 0.000 1.229 52 A HN 0.788 nan 8.150 nan 0.000 0.431 53 R N 0.425 121.077 120.500 0.253 0.000 2.855 53 R HA 0.753 5.093 4.340 0.000 0.000 0.266 53 R C -1.026 175.478 176.300 0.341 0.000 1.034 53 R CA -0.864 55.387 56.100 0.252 0.000 0.944 53 R CB 2.670 33.089 30.300 0.198 0.000 1.219 53 R HN 0.880 nan 8.270 nan 0.000 0.474 54 K N 0.216 120.764 120.400 0.246 0.000 2.575 54 K HA 0.368 4.688 4.320 0.000 0.000 0.279 54 K C -1.801 174.872 176.600 0.122 0.000 0.969 54 K CA -1.020 55.346 56.287 0.133 0.000 0.868 54 K CB 2.453 34.870 32.500 -0.138 0.000 1.457 54 K HN 0.485 nan 8.250 nan 0.000 0.426 55 Q N 2.081 121.934 119.800 0.090 0.000 2.315 55 Q HA 0.380 4.720 4.340 0.000 0.000 0.273 55 Q C -1.294 174.732 176.000 0.044 0.000 1.053 55 Q CA -1.014 54.852 55.803 0.106 0.000 0.817 55 Q CB 1.633 30.506 28.738 0.225 0.000 1.326 55 Q HN 0.639 nan 8.270 nan 0.000 0.423 56 I N 4.730 125.334 120.570 0.056 0.000 2.342 56 I HA 0.324 4.494 4.170 0.000 0.000 0.291 56 I C 0.636 176.815 176.117 0.103 0.000 1.010 56 I CA -0.230 61.117 61.300 0.078 0.000 1.308 56 I CB 0.216 38.263 38.000 0.078 0.000 1.400 56 I HN 0.623 nan 8.210 nan 0.000 0.488 57 V N 2.704 122.704 119.914 0.143 0.000 4.504 57 V HA 0.747 4.867 4.120 0.000 0.000 0.298 57 V C 0.608 176.825 176.094 0.206 0.000 1.446 57 V CA -0.944 61.447 62.300 0.151 0.000 0.890 57 V CB 0.642 32.555 31.823 0.150 0.000 1.281 57 V HN 0.624 nan 8.190 nan 0.000 0.461 58 A N 0.476 123.429 122.820 0.222 0.000 3.052 58 A HA 0.662 4.982 4.320 0.000 0.000 0.266 58 A C 0.914 178.713 177.584 0.359 0.000 1.855 58 A CA 0.897 53.108 52.037 0.290 0.000 1.473 58 A CB -1.790 17.347 19.000 0.228 0.000 1.038 58 A HN 2.547 nan 8.150 nan 0.000 0.619 59 G N -1.175 107.849 108.800 0.373 0.000 2.318 59 G HA2 0.234 4.194 3.960 0.000 0.000 0.367 59 G HA3 0.234 4.194 3.960 0.000 0.000 0.367 59 G C -1.010 173.921 174.900 0.052 0.000 1.260 59 G CA -0.337 44.745 45.100 -0.029 0.000 1.055 59 G HN 1.148 nan 8.290 nan 0.000 0.484 60 V N 1.284 121.103 119.914 -0.159 0.000 2.577 60 V HA 0.554 4.674 4.120 0.000 0.000 0.303 60 V C -0.732 175.238 176.094 -0.206 0.000 1.042 60 V CA -1.300 60.895 62.300 -0.174 0.000 0.872 60 V CB 1.883 33.530 31.823 -0.292 0.000 0.998 60 V HN 0.680 nan 8.190 nan 0.000 0.423 61 N N 3.036 121.633 118.700 -0.172 0.000 2.426 61 N HA 0.488 5.228 4.740 0.000 0.000 0.275 61 N C -1.282 173.909 175.510 -0.532 0.000 1.019 61 N CA -0.213 52.686 53.050 -0.250 0.000 0.941 61 N CB 1.628 40.005 38.487 -0.183 0.000 1.123 61 N HN 0.574 nan 8.380 nan 0.000 0.486 62 Y N 1.288 121.382 120.300 -0.344 0.000 2.360 62 Y HA 0.439 4.989 4.550 0.000 0.000 0.337 62 Y C -0.283 175.326 175.900 -0.484 0.000 1.039 62 Y CA -0.707 57.244 58.100 -0.248 0.000 1.109 62 Y CB 1.006 39.418 38.460 -0.080 0.000 1.201 62 Y HN 0.323 nan 8.280 nan 0.000 0.458 63 F N 4.057 124.149 119.950 0.238 0.000 2.445 63 F HA 0.566 5.093 4.527 0.000 0.000 0.348 63 F C -0.815 175.079 175.800 0.158 0.000 1.125 63 F CA -0.750 57.352 58.000 0.169 0.000 0.983 63 F CB 0.913 39.978 39.000 0.109 0.000 1.198 63 F HN 0.135 nan 8.300 nan 0.000 0.436 64 L N 3.839 125.218 121.223 0.261 0.000 2.381 64 L HA 0.518 4.858 4.340 0.000 0.000 0.274 64 L C -1.140 175.744 176.870 0.024 0.000 0.988 64 L CA -0.850 54.097 54.840 0.179 0.000 0.824 64 L CB 2.019 44.214 42.059 0.225 0.000 1.263 64 L HN 0.425 nan 8.230 nan 0.000 0.410 65 D N 3.567 123.958 120.400 -0.014 0.000 2.349 65 D HA 0.475 5.115 4.640 0.000 0.000 0.232 65 D C -0.377 175.807 176.300 -0.192 0.000 1.071 65 D CA -0.023 53.862 54.000 -0.192 0.000 0.832 65 D CB 2.657 43.510 40.800 0.089 0.000 1.086 65 D HN 0.272 nan 8.370 nan 0.000 0.504 66 V N -0.591 119.055 119.914 -0.447 0.000 2.962 66 V HA 0.601 4.721 4.120 0.000 0.000 0.313 66 V C -0.606 175.311 176.094 -0.295 0.000 1.099 66 V CA -0.942 61.216 62.300 -0.237 0.000 0.971 66 V CB 2.608 34.367 31.823 -0.106 0.000 1.028 66 V HN 0.286 nan 8.190 nan 0.000 0.430 67 E N 3.333 123.466 120.200 -0.111 0.000 2.151 67 E HA 0.627 4.977 4.350 0.000 0.000 0.275 67 E C -1.208 175.311 176.600 -0.135 0.000 0.936 67 E CA -0.564 55.781 56.400 -0.091 0.000 0.777 67 E CB 2.206 31.896 29.700 -0.017 0.000 1.108 67 E HN 0.642 nan 8.360 nan 0.000 0.401 68 L N 2.908 124.031 121.223 -0.167 0.000 2.307 68 L HA 0.493 4.833 4.340 0.000 0.000 0.284 68 L C -0.625 176.182 176.870 -0.104 0.000 1.023 68 L CA -0.828 53.914 54.840 -0.163 0.000 0.810 68 L CB 1.417 43.282 42.059 -0.322 0.000 1.231 68 L HN 0.599 nan 8.230 nan 0.000 0.423 69 C N 2.084 121.364 119.300 -0.033 0.000 2.561 69 C HA 0.516 4.977 4.460 0.000 0.000 0.319 69 C C 0.298 175.415 174.990 0.213 0.000 1.198 69 C CA -0.891 58.147 59.018 0.033 0.000 1.665 69 C CB 2.288 29.921 27.740 -0.179 0.000 2.258 69 C HN 0.772 nan 8.230 nan 0.000 0.493 70 R N 1.132 121.752 120.500 0.199 0.000 2.441 70 R HA 0.511 4.851 4.340 0.000 0.000 0.284 70 R C 0.419 176.910 176.300 0.319 0.000 1.070 70 R CA 0.076 56.316 56.100 0.233 0.000 1.047 70 R CB 0.886 31.291 30.300 0.175 0.000 1.016 70 R HN 0.900 nan 8.270 nan 0.000 0.477 71 T N -2.689 111.993 114.554 0.213 0.000 2.937 71 T HA 0.185 4.535 4.350 0.000 0.000 0.283 71 T C 1.139 175.816 174.700 -0.039 0.000 1.012 71 T CA -0.677 61.449 62.100 0.043 0.000 0.997 71 T CB 1.645 70.514 68.868 0.002 0.000 1.136 71 T HN 0.638 nan 8.240 nan 0.000 0.551 72 T N -2.113 112.310 114.554 -0.219 0.000 3.144 72 T HA 0.186 4.536 4.350 0.000 0.000 0.249 72 T C 1.002 175.789 174.700 0.145 0.000 1.089 72 T CA -0.240 61.732 62.100 -0.213 0.000 0.989 72 T CB -1.602 67.080 68.868 -0.310 0.000 0.992 72 T HN 0.949 nan 8.240 nan 0.000 0.540 73 C N 2.742 122.175 119.300 0.222 0.000 2.355 73 C HA 0.802 5.262 4.460 0.000 0.000 0.332 73 C C 1.004 176.158 174.990 0.273 0.000 1.255 73 C CA -0.817 58.336 59.018 0.224 0.000 1.792 73 C CB 0.309 28.091 27.740 0.070 0.000 2.300 73 C HN 0.540 nan 8.230 nan 0.000 0.515 74 T N 1.200 115.770 114.554 0.027 0.000 2.795 74 T HA 0.184 4.535 4.350 0.000 0.000 0.314 74 T C 0.841 175.481 174.700 -0.101 0.000 1.069 74 T CA -0.102 61.833 62.100 -0.274 0.000 1.071 74 T CB 0.443 69.123 68.868 -0.313 0.000 0.988 74 T HN 0.850 nan 8.240 nan 0.000 0.543 75 K N 0.254 120.591 120.400 -0.104 0.000 2.288 75 K HA 0.025 4.345 4.320 0.000 0.000 0.201 75 K C 1.268 177.824 176.600 -0.074 0.000 1.048 75 K CA 0.797 57.059 56.287 -0.042 0.000 0.956 75 K CB -0.280 32.214 32.500 -0.010 0.000 0.746 75 K HN 0.877 nan 8.250 nan 0.000 0.461 76 T N 0.063 114.565 114.554 -0.087 0.000 2.868 76 T HA 0.151 4.501 4.350 0.000 0.000 0.292 76 T C 0.019 174.674 174.700 -0.076 0.000 1.028 76 T CA -0.804 61.250 62.100 -0.076 0.000 1.059 76 T CB 1.350 70.176 68.868 -0.070 0.000 0.991 76 T HN 0.466 nan 8.240 nan 0.000 0.531 81 D N -0.702 119.649 120.400 -0.082 0.000 2.623 81 D HA 0.233 4.873 4.640 0.000 0.000 0.252 81 D C 0.730 176.984 176.300 -0.077 0.000 1.294 81 D CA 0.388 54.351 54.000 -0.062 0.000 0.824 81 D CB -0.080 40.726 40.800 0.009 0.000 1.070 81 D HN 0.701 nan 8.370 nan 0.000 0.487 82 N N -0.919 117.731 118.700 -0.083 0.000 2.515 82 N HA -0.081 4.659 4.740 0.000 0.000 0.185 82 N C 0.249 175.679 175.510 -0.133 0.000 1.109 82 N CA -0.077 52.915 53.050 -0.097 0.000 0.903 82 N CB -0.148 38.299 38.487 -0.067 0.000 0.969 82 N HN -0.085 nan 8.380 nan 0.000 0.450 83 C N 3.273 122.498 119.300 -0.124 0.000 2.041 83 C HA 0.046 4.506 4.460 0.000 0.000 0.416 83 C C -1.826 173.004 174.990 -0.266 0.000 1.521 83 C CA -1.647 57.292 59.018 -0.133 0.000 1.444 83 C CB -1.315 26.392 27.740 -0.054 0.000 2.659 83 C HN 0.430 nan 8.230 nan 0.000 0.615 84 P HA 0.228 nan 4.420 nan 0.000 0.274 84 P C -0.426 176.681 177.300 -0.323 0.000 1.231 84 P CA -0.226 62.688 63.100 -0.309 0.000 0.790 84 P CB 0.507 32.116 31.700 -0.152 0.000 0.951 85 F N 0.414 120.336 119.950 -0.046 0.000 2.443 85 F HA 0.125 4.652 4.527 0.000 0.000 0.353 85 F C 1.872 177.629 175.800 -0.070 0.000 1.101 85 F CA 0.229 58.207 58.000 -0.037 0.000 1.226 85 F CB -0.426 38.572 39.000 -0.002 0.000 1.140 85 F HN 0.273 nan 8.300 nan 0.000 0.557 86 H N 3.825 122.981 119.070 0.145 0.000 3.064 86 H HA -0.071 4.486 4.556 0.000 0.000 0.329 86 H C 0.926 176.275 175.328 0.034 0.000 1.020 86 H CA 0.838 56.903 56.048 0.029 0.000 1.402 86 H CB 0.777 30.507 29.762 -0.053 0.000 1.379 86 H HN 0.655 nan 8.280 nan 0.000 0.594 87 D N 2.492 122.979 120.400 0.145 0.000 2.213 87 D HA -0.121 4.519 4.640 0.000 0.000 0.205 87 D C -0.051 176.289 176.300 0.068 0.000 0.961 87 D CA 0.430 54.485 54.000 0.092 0.000 0.853 87 D CB 0.125 40.966 40.800 0.068 0.000 0.967 87 D HN 0.501 nan 8.370 nan 0.000 0.496 88 Q N 1.868 121.701 119.800 0.054 0.000 2.307 88 Q HA 0.131 4.471 4.340 0.000 0.000 0.261 88 Q C -1.697 174.253 176.000 -0.083 0.000 1.051 88 Q CA -1.521 54.278 55.803 -0.006 0.000 0.911 88 Q CB 1.362 30.059 28.738 -0.068 0.000 1.227 88 Q HN 0.097 nan 8.270 nan 0.000 0.418 89 P HA -0.284 nan 4.420 nan 0.000 0.216 89 P C 1.065 178.346 177.300 -0.032 0.000 1.150 89 P CA 1.543 64.639 63.100 -0.007 0.000 0.843 89 P CB -0.157 31.558 31.700 0.026 0.000 0.787 90 H N -0.331 118.710 119.070 -0.048 0.000 2.489 90 H HA -0.049 4.507 4.556 0.000 0.000 0.295 90 H C 1.497 176.753 175.328 -0.119 0.000 1.082 90 H CA 1.049 57.057 56.048 -0.066 0.000 1.295 90 H CB -0.756 28.971 29.762 -0.057 0.000 1.380 90 H HN 0.183 nan 8.280 nan 0.000 0.548 91 L N -0.093 120.668 121.223 -0.770 0.000 2.425 91 L HA 0.074 4.414 4.340 0.000 0.000 0.215 91 L C 2.826 179.404 176.870 -0.487 0.000 1.065 91 L CA 0.341 54.685 54.840 -0.827 0.000 0.842 91 L CB -0.104 41.116 42.059 -1.397 0.000 1.033 91 L HN 0.112 nan 8.230 nan 0.000 0.474 92 K N 1.384 121.644 120.400 -0.233 0.000 2.026 92 K HA -0.118 4.202 4.320 0.000 0.000 0.208 92 K C 0.281 176.868 176.600 -0.023 0.000 1.048 92 K CA 0.912 57.186 56.287 -0.022 0.000 0.929 92 K CB 0.117 32.626 32.500 0.015 0.000 0.713 92 K HN 0.034 nan 8.250 nan 0.000 0.439 93 R N 1.280 121.752 120.500 -0.046 0.000 3.188 93 R HA -0.162 4.179 4.340 0.000 0.000 0.247 93 R C -0.733 175.569 176.300 0.005 0.000 0.918 93 R CA 0.508 56.600 56.100 -0.013 0.000 0.629 93 R CB -1.587 28.707 30.300 -0.009 0.000 1.087 93 R HN 0.295 nan 8.270 nan 0.000 0.462 94 K N 1.237 121.631 120.400 -0.010 0.000 2.484 94 K HA 0.234 4.554 4.320 0.000 0.000 0.280 94 K C -0.076 176.524 176.600 0.001 0.000 1.013 94 K CA 0.717 56.990 56.287 -0.022 0.000 1.029 94 K CB 0.482 32.959 32.500 -0.037 0.000 0.902 94 K HN 0.371 nan 8.250 nan 0.000 0.481 95 A N 4.565 127.377 122.820 -0.013 0.000 2.350 95 A HA 0.500 4.820 4.320 0.000 0.000 0.324 95 A C -1.437 176.148 177.584 0.002 0.000 1.118 95 A CA -0.762 51.277 52.037 0.003 0.000 0.783 95 A CB 0.684 19.673 19.000 -0.018 0.000 1.236 95 A HN 0.712 nan 8.150 nan 0.000 0.457 96 F N 1.929 121.818 119.950 -0.101 0.000 2.415 96 F HA 0.606 5.133 4.527 0.000 0.000 0.348 96 F C -0.411 175.283 175.800 -0.177 0.000 1.119 96 F CA -0.653 57.269 58.000 -0.131 0.000 1.069 96 F CB 1.009 39.951 39.000 -0.096 0.000 1.124 96 F HN 0.571 nan 8.300 nan 0.000 0.472 97 c N 3.331 121.269 118.600 -1.103 0.000 2.626 97 c HA 0.679 5.250 4.570 0.000 0.000 0.310 97 c C -0.719 172.606 174.090 -1.274 0.000 1.191 97 c CA -0.732 54.984 56.329 -1.021 0.000 1.517 97 c CB 1.559 43.414 42.510 -1.091 0.000 2.102 97 c HN 0.840 nan 8.230 nan 0.000 0.479 98 S N 1.811 116.989 115.700 -0.869 0.000 2.596 98 S HA 0.742 5.212 4.470 0.000 0.000 0.318 98 S C -1.067 173.289 174.600 -0.405 0.000 1.097 98 S CA -0.295 57.587 58.200 -0.530 0.000 1.080 98 S CB 0.330 63.427 63.200 -0.172 0.000 0.991 98 S HN 0.476 nan 8.310 nan 0.000 0.471 99 F N 1.787 121.723 119.950 -0.025 0.000 2.480 99 F HA 0.517 5.044 4.527 0.000 0.000 0.329 99 F C 0.586 176.409 175.800 0.038 0.000 1.091 99 F CA -0.954 57.052 58.000 0.010 0.000 0.972 99 F CB 1.264 40.261 39.000 -0.006 0.000 1.150 99 F HN 0.360 nan 8.300 nan 0.000 0.467 100 Q N 3.032 122.969 119.800 0.227 0.000 2.325 100 Q HA 0.623 4.963 4.340 0.000 0.000 0.270 100 Q C -1.448 174.592 176.000 0.066 0.000 1.020 100 Q CA -0.686 55.135 55.803 0.029 0.000 0.785 100 Q CB 2.714 31.459 28.738 0.011 0.000 1.259 100 Q HN 0.459 nan 8.270 nan 0.000 0.452 101 I N 2.254 122.847 120.570 0.038 0.000 2.406 101 I HA 0.222 4.392 4.170 0.000 0.000 0.290 101 I C -1.063 175.117 176.117 0.105 0.000 0.999 101 I CA -0.767 60.607 61.300 0.122 0.000 1.124 101 I CB 0.941 39.026 38.000 0.142 0.000 1.289 101 I HN 0.485 nan 8.210 nan 0.000 0.441 102 Y N 6.841 127.110 120.300 -0.052 0.000 2.353 102 Y HA 0.802 5.352 4.550 0.000 0.000 0.340 102 Y C -0.403 175.417 175.900 -0.134 0.000 0.972 102 Y CA -1.201 56.842 58.100 -0.094 0.000 1.157 102 Y CB 0.962 39.373 38.460 -0.081 0.000 1.157 102 Y HN 0.654 nan 8.280 nan 0.000 0.495 103 A N 5.443 127.922 122.820 -0.567 0.000 2.342 103 A HA 0.728 5.048 4.320 0.000 0.000 0.323 103 A C -1.544 175.481 177.584 -0.931 0.000 1.125 103 A CA -0.709 50.961 52.037 -0.612 0.000 0.785 103 A CB 1.029 19.893 19.000 -0.226 0.000 1.221 103 A HN 0.583 nan 8.150 nan 0.000 0.463 104 V N 4.478 123.834 119.914 -0.930 0.000 2.235 104 V HA 0.239 4.360 4.120 0.000 0.000 0.266 104 V C -1.943 173.569 176.094 -0.970 0.000 1.055 104 V CA -0.978 60.657 62.300 -1.110 0.000 0.844 104 V CB 0.914 32.212 31.823 -0.876 0.000 1.097 104 V HN 0.763 nan 8.190 nan 0.000 0.453 105 P HA -0.105 nan 4.420 nan 0.000 0.220 105 P C 1.240 178.401 177.300 -0.232 0.000 1.148 105 P CA 1.291 64.140 63.100 -0.418 0.000 0.803 105 P CB 0.074 31.666 31.700 -0.179 0.000 0.782 106 W N -1.266 119.995 121.300 -0.065 0.000 2.905 106 W HA 0.199 4.859 4.660 0.000 0.000 0.251 106 W C 1.263 177.755 176.519 -0.045 0.000 1.305 106 W CA 0.197 57.515 57.345 -0.045 0.000 1.465 106 W CB -1.242 28.198 29.460 -0.033 0.000 1.122 106 W HN -0.141 nan 8.180 nan 0.000 0.659 107 Q N 0.792 120.465 119.800 -0.212 0.000 2.247 107 Q HA 0.208 4.549 4.340 0.000 0.000 0.211 107 Q C 1.595 177.510 176.000 -0.142 0.000 0.861 107 Q CA 0.724 56.453 55.803 -0.124 0.000 0.949 107 Q CB 0.521 29.171 28.738 -0.147 0.000 1.115 107 Q HN 0.472 nan 8.270 nan 0.000 0.507 108 G N 2.178 110.871 108.800 -0.178 0.000 2.176 108 G HA2 -0.274 3.686 3.960 0.000 0.000 0.252 108 G HA3 -0.274 3.686 3.960 0.000 0.000 0.252 108 G C 0.278 175.060 174.900 -0.197 0.000 1.024 108 G CA 0.860 45.866 45.100 -0.156 0.000 0.755 108 G HN 0.406 nan 8.290 nan 0.000 0.507 109 T N -2.740 111.646 114.554 -0.280 0.000 2.912 109 T HA 0.819 5.169 4.350 0.000 0.000 0.288 109 T C -0.303 174.154 174.700 -0.405 0.000 1.030 109 T CA -0.788 61.138 62.100 -0.291 0.000 1.020 109 T CB 2.646 71.371 68.868 -0.239 0.000 1.056 109 T HN 0.472 nan 8.240 nan 0.000 0.480 110 M N 2.417 121.759 119.600 -0.430 0.000 2.371 110 M HA 0.475 4.955 4.480 0.000 0.000 0.287 110 M C -1.171 174.820 176.300 -0.515 0.000 1.149 110 M CA -0.501 54.435 55.300 -0.606 0.000 0.929 110 M CB 2.742 34.737 32.600 -1.009 0.000 1.683 110 M HN 1.114 nan 8.290 nan 0.000 0.470 111 T N 0.590 114.988 114.554 -0.259 0.000 2.912 111 T HA 0.584 4.934 4.350 0.000 0.000 0.299 111 T C -1.260 173.598 174.700 0.263 0.000 1.052 111 T CA -0.860 61.290 62.100 0.083 0.000 0.996 111 T CB 1.686 70.628 68.868 0.123 0.000 1.070 111 T HN 0.484 nan 8.240 nan 0.000 0.465 112 L N 3.460 124.923 121.223 0.399 0.000 2.356 112 L HA 0.457 4.797 4.340 0.000 0.000 0.282 112 L C 1.383 178.353 176.870 0.167 0.000 1.132 112 L CA 0.479 55.493 54.840 0.291 0.000 0.923 112 L CB -0.202 41.931 42.059 0.122 0.000 1.278 112 L HN 0.941 nan 8.230 nan 0.000 0.436 113 S N 2.866 118.656 115.700 0.149 0.000 2.368 113 S HA -0.028 4.443 4.470 0.000 0.000 0.224 113 S C 0.673 175.332 174.600 0.099 0.000 1.029 113 S CA 1.094 59.355 58.200 0.102 0.000 0.988 113 S CB 0.009 63.252 63.200 0.073 0.000 0.838 113 S HN 0.606 nan 8.310 nan 0.000 0.462 114 K N 0.008 120.484 120.400 0.127 0.000 2.546 114 K HA 0.414 4.734 4.320 0.000 0.000 0.264 114 K C -1.887 174.831 176.600 0.196 0.000 0.937 114 K CA -0.333 56.035 56.287 0.134 0.000 0.833 114 K CB 2.028 34.601 32.500 0.123 0.000 1.378 114 K HN -0.007 nan 8.250 nan 0.000 0.432 115 S N 1.682 117.496 115.700 0.190 0.000 2.750 115 S HA 0.407 4.877 4.470 0.000 0.000 0.276 115 S C -1.578 173.113 174.600 0.152 0.000 1.165 115 S CA -0.441 57.931 58.200 0.287 0.000 1.047 115 S CB 0.989 64.403 63.200 0.356 0.000 1.056 115 S HN 0.590 nan 8.310 nan 0.000 0.481 116 T N 1.672 116.251 114.554 0.041 0.000 2.841 116 T HA 0.762 5.112 4.350 0.000 0.000 0.285 116 T C -0.500 174.161 174.700 -0.066 0.000 0.991 116 T CA -0.584 61.523 62.100 0.011 0.000 0.966 116 T CB 0.441 69.322 68.868 0.021 0.000 0.962 116 T HN 0.560 nan 8.240 nan 0.000 0.438 117 c N 3.743 122.350 118.600 0.012 0.000 2.783 117 c HA 0.879 5.450 4.570 0.000 0.000 0.312 117 c C -0.665 173.463 174.090 0.064 0.000 1.182 117 c CA -0.724 55.608 56.329 0.006 0.000 1.432 117 c CB 1.534 44.116 42.510 0.121 0.000 1.933 117 c HN 1.168 nan 8.230 nan 0.000 0.473 118 Q N 0.315 120.158 119.800 0.072 0.000 2.575 118 Q HA 0.505 4.845 4.340 0.000 0.000 0.290 118 Q C -1.985 174.064 176.000 0.082 0.000 0.963 118 Q CA -0.745 55.106 55.803 0.080 0.000 0.783 118 Q CB 1.145 29.928 28.738 0.075 0.000 1.467 118 Q HN 0.596 nan 8.270 nan 0.000 0.402 119 D N 1.144 121.582 120.400 0.063 0.000 2.488 119 D HA 0.331 4.971 4.640 0.000 0.000 0.238 119 D C -0.068 176.261 176.300 0.049 0.000 1.138 119 D CA 0.787 54.817 54.000 0.050 0.000 0.873 119 D CB 0.802 41.623 40.800 0.035 0.000 1.183 119 D HN 0.652 nan 8.370 nan 0.000 0.458 120 A N 0.000 122.848 122.820 0.046 0.000 2.254 120 A HA 0.000 4.320 4.320 0.000 0.000 0.244 120 A CA 0.000 52.055 52.037 0.030 0.000 0.836 120 A CB 0.000 19.021 19.000 0.035 0.000 0.831 120 A HN 0.000 nan 8.150 nan 0.000 0.486