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 2b64_1_Q DATA FIRST_RESID 2 DATA SEQUENCE PKKVLTGVVV SDKMQKTVTV LVERQFPHPL YGKVIKRSKK YLAHDPEEKY DATA SEQUENCE KLGDVVEIIE SRPISKRKRF RVLRLVESGR MDLVEKYLIR RQNYQSLSKR DATA SEQUENCE GGKA 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.273 177.300 -0.045 0.000 1.155 2 P CA 0.000 63.081 63.100 -0.032 0.000 0.800 2 P CB 0.000 31.686 31.700 -0.023 0.000 0.726 3 K N 1.752 122.115 120.400 -0.061 0.000 2.243 3 K HA 0.116 4.436 4.320 0.000 0.000 0.232 3 K C 0.393 176.936 176.600 -0.096 0.000 1.237 3 K CA -0.630 55.596 56.287 -0.102 0.000 1.161 3 K CB 0.104 32.530 32.500 -0.124 0.000 1.505 3 K HN 0.134 nan 8.250 nan 0.000 0.271 4 K N 1.547 121.916 120.400 -0.052 0.000 2.419 4 K HA -0.146 4.174 4.320 0.000 0.000 0.258 4 K C -0.688 175.950 176.600 0.063 0.000 1.089 4 K CA 0.473 56.763 56.287 0.004 0.000 1.180 4 K CB -0.018 32.501 32.500 0.032 0.000 0.778 4 K HN 0.115 nan 8.250 nan 0.000 0.492 5 V N 6.573 126.505 119.914 0.030 0.000 2.547 5 V HA 0.548 4.668 4.120 0.000 0.000 0.299 5 V C -0.149 175.933 176.094 -0.020 0.000 1.040 5 V CA -0.854 61.468 62.300 0.036 0.000 0.913 5 V CB 1.310 33.134 31.823 0.002 0.000 0.992 5 V HN 0.574 nan 8.190 nan 0.000 0.449 6 L N 2.828 124.013 121.223 -0.064 0.000 2.359 6 L HA 0.784 5.124 4.340 0.000 0.000 0.256 6 L C -0.172 176.626 176.870 -0.119 0.000 1.026 6 L CA -0.313 54.448 54.840 -0.131 0.000 0.828 6 L CB 2.563 44.468 42.059 -0.256 0.000 1.406 6 L HN 0.576 nan 8.230 nan 0.000 0.413 7 T N 0.078 114.571 114.554 -0.102 0.000 2.848 7 T HA 0.828 5.178 4.350 0.000 0.000 0.285 7 T C -0.121 174.533 174.700 -0.076 0.000 0.995 7 T CA -0.477 61.574 62.100 -0.081 0.000 0.970 7 T CB 1.798 70.634 68.868 -0.053 0.000 0.976 7 T HN 0.925 nan 8.240 nan 0.000 0.441 8 G N 0.991 109.744 108.800 -0.077 0.000 2.664 8 G HA2 0.693 4.653 3.960 0.000 0.000 0.303 8 G HA3 0.693 4.653 3.960 0.000 0.000 0.303 8 G C -0.991 173.870 174.900 -0.065 0.000 1.243 8 G CA -0.253 44.807 45.100 -0.067 0.000 0.826 8 G HN 0.931 nan 8.290 nan 0.000 0.498 9 V N -1.619 118.253 119.914 -0.071 0.000 2.850 9 V HA 0.806 4.926 4.120 0.000 0.000 0.315 9 V C 0.175 176.220 176.094 -0.081 0.000 1.064 9 V CA -1.063 61.199 62.300 -0.064 0.000 0.979 9 V CB 1.532 33.324 31.823 -0.053 0.000 1.039 9 V HN 0.634 nan 8.190 nan 0.000 0.452 10 V N 3.446 123.329 119.914 -0.052 0.000 2.470 10 V HA 0.198 4.318 4.120 0.000 0.000 0.276 10 V C 1.071 177.128 176.094 -0.061 0.000 1.040 10 V CA 0.567 62.840 62.300 -0.043 0.000 1.008 10 V CB 1.054 32.882 31.823 0.007 0.000 0.990 10 V HN 1.028 nan 8.190 nan 0.000 0.477 11 V N 1.701 121.552 119.914 -0.106 0.000 3.380 11 V HA 0.575 4.695 4.120 0.000 0.000 0.307 11 V C 0.302 176.397 176.094 0.001 0.000 1.434 11 V CA 0.444 62.667 62.300 -0.128 0.000 1.075 11 V CB 0.184 31.697 31.823 -0.517 0.000 0.954 11 V HN 0.810 nan 8.190 nan 0.000 0.444 12 S N 0.988 116.692 115.700 0.007 0.000 2.680 12 S HA 0.366 4.836 4.470 0.000 0.000 0.284 12 S C -1.412 173.207 174.600 0.031 0.000 1.055 12 S CA 0.225 58.447 58.200 0.037 0.000 0.849 12 S CB 1.700 64.930 63.200 0.050 0.000 1.068 12 S HN 0.618 nan 8.310 nan 0.000 0.453 13 D N 1.651 122.074 120.400 0.038 0.000 2.562 13 D HA 0.190 4.830 4.640 0.000 0.000 0.246 13 D C 0.714 177.038 176.300 0.039 0.000 1.347 13 D CA -0.343 53.682 54.000 0.042 0.000 0.800 13 D CB -0.070 40.758 40.800 0.046 0.000 1.111 13 D HN 0.501 nan 8.370 nan 0.000 0.508 14 K N 0.019 120.441 120.400 0.036 0.000 2.362 14 K HA 0.009 4.329 4.320 0.000 0.000 0.202 14 K C 0.787 177.405 176.600 0.031 0.000 1.045 14 K CA 0.754 57.060 56.287 0.031 0.000 0.936 14 K CB -0.073 32.445 32.500 0.030 0.000 0.747 14 K HN 0.215 nan 8.250 nan 0.000 0.467 15 M N 1.228 120.849 119.600 0.036 0.000 2.216 15 M HA 0.064 4.544 4.480 0.000 0.000 0.356 15 M C -0.256 176.073 176.300 0.049 0.000 1.205 15 M CA -0.055 55.268 55.300 0.040 0.000 1.122 15 M CB 1.431 34.057 32.600 0.043 0.000 1.571 15 M HN -0.023 nan 8.290 nan 0.000 0.464 16 Q N 4.383 124.210 119.800 0.046 0.000 2.242 16 Q HA -0.044 4.296 4.340 0.000 0.000 0.284 16 Q C -0.102 175.946 176.000 0.080 0.000 1.130 16 Q CA 0.373 56.207 55.803 0.052 0.000 0.940 16 Q CB 0.262 29.025 28.738 0.042 0.000 1.146 16 Q HN 0.423 nan 8.270 nan 0.000 0.388 17 K N -0.007 120.446 120.400 0.089 0.000 3.088 17 K HA -0.161 4.159 4.320 0.000 0.000 0.273 17 K C -0.699 176.015 176.600 0.191 0.000 1.111 17 K CA 0.943 57.311 56.287 0.135 0.000 0.803 17 K CB -2.370 30.258 32.500 0.214 0.000 1.226 17 K HN 0.604 nan 8.250 nan 0.000 0.485 18 T N -0.084 114.546 114.554 0.127 0.000 2.916 18 T HA 0.596 4.946 4.350 0.000 0.000 0.298 18 T C -0.371 174.379 174.700 0.083 0.000 1.031 18 T CA -0.569 61.605 62.100 0.124 0.000 0.993 18 T CB 2.637 71.564 68.868 0.097 0.000 1.045 18 T HN 0.139 nan 8.240 nan 0.000 0.454 19 V N 0.190 120.149 119.914 0.076 0.000 2.482 19 V HA 0.657 4.777 4.120 0.000 0.000 0.295 19 V C 0.093 176.203 176.094 0.027 0.000 1.026 19 V CA -1.112 61.218 62.300 0.050 0.000 0.856 19 V CB 0.943 32.799 31.823 0.055 0.000 1.001 19 V HN 0.943 nan 8.190 nan 0.000 0.424 20 T N 2.628 117.188 114.554 0.009 0.000 2.870 20 T HA 0.598 4.948 4.350 0.000 0.000 0.300 20 T C -0.024 174.647 174.700 -0.049 0.000 0.989 20 T CA -0.385 61.703 62.100 -0.020 0.000 1.139 20 T CB 1.285 70.135 68.868 -0.029 0.000 0.920 20 T HN 0.780 nan 8.240 nan 0.000 0.537 21 V N 4.115 123.996 119.914 -0.055 0.000 2.588 21 V HA 0.431 4.551 4.120 0.000 0.000 0.304 21 V C -0.118 175.924 176.094 -0.087 0.000 1.042 21 V CA -1.146 61.108 62.300 -0.076 0.000 0.877 21 V CB 1.637 33.420 31.823 -0.067 0.000 0.996 21 V HN 0.866 nan 8.190 nan 0.000 0.425 22 L N 5.928 127.071 121.223 -0.133 0.000 2.439 22 L HA 0.831 5.171 4.340 0.000 0.000 0.261 22 L C -0.406 176.421 176.870 -0.072 0.000 1.153 22 L CA 0.383 55.150 54.840 -0.122 0.000 0.808 22 L CB 1.517 43.462 42.059 -0.190 0.000 1.126 22 L HN 0.473 nan 8.230 nan 0.000 0.460 23 V N 2.994 122.869 119.914 -0.065 0.000 3.000 23 V HA 0.436 4.556 4.120 0.000 0.000 0.300 23 V C -0.816 175.268 176.094 -0.017 0.000 1.251 23 V CA -0.776 61.494 62.300 -0.049 0.000 0.972 23 V CB 2.202 33.982 31.823 -0.071 0.000 1.065 23 V HN 0.909 nan 8.190 nan 0.000 0.431 24 E N 2.507 122.698 120.200 -0.015 0.000 2.281 24 E HA 0.663 5.013 4.350 0.000 0.000 0.262 24 E C -0.872 175.744 176.600 0.027 0.000 0.933 24 E CA -1.024 55.387 56.400 0.017 0.000 0.809 24 E CB 2.687 32.400 29.700 0.022 0.000 1.242 24 E HN 0.428 nan 8.360 nan 0.000 0.418 25 R N 2.092 122.634 120.500 0.071 0.000 2.625 25 R HA 0.160 4.500 4.340 0.000 0.000 0.286 25 R C -1.371 175.066 176.300 0.228 0.000 1.406 25 R CA -0.224 55.938 56.100 0.104 0.000 1.052 25 R CB 0.897 31.241 30.300 0.073 0.000 1.203 25 R HN 0.573 nan 8.270 nan 0.000 0.502 26 Q N 4.492 124.413 119.800 0.202 0.000 2.290 26 Q HA 0.482 4.822 4.340 0.000 0.000 0.259 26 Q C -0.966 175.233 176.000 0.331 0.000 0.941 26 Q CA -0.501 55.432 55.803 0.217 0.000 0.912 26 Q CB 1.689 30.490 28.738 0.104 0.000 1.244 26 Q HN 0.550 nan 8.270 nan 0.000 0.441 27 F N -0.055 119.903 119.950 0.014 0.000 2.770 27 F HA 0.667 5.194 4.527 0.000 0.000 0.313 27 F C -3.148 172.667 175.800 0.025 0.000 1.154 27 F CA -2.474 55.534 58.000 0.013 0.000 0.923 27 F CB 1.028 40.029 39.000 0.002 0.000 1.301 27 F HN 0.251 nan 8.300 nan 0.000 0.449 28 P HA 0.135 nan 4.420 nan 0.000 0.284 28 P C -0.952 176.204 177.300 -0.240 0.000 1.258 28 P CA -0.009 62.991 63.100 -0.166 0.000 0.824 28 P CB 0.913 32.617 31.700 0.007 0.000 1.038 29 H N 4.016 122.937 119.070 -0.248 0.000 3.070 29 H HA 0.022 4.578 4.556 0.000 0.000 0.313 29 H C -1.525 173.771 175.328 -0.054 0.000 0.997 29 H CA -0.669 55.288 56.048 -0.151 0.000 1.438 29 H CB 0.320 30.038 29.762 -0.075 0.000 1.455 29 H HN 0.191 nan 8.280 nan 0.000 0.575 30 P HA 0.059 nan 4.420 nan 0.000 0.228 30 P C 0.278 177.646 177.300 0.112 0.000 1.764 30 P CA 0.211 63.367 63.100 0.094 0.000 0.929 30 P CB 0.093 31.833 31.700 0.066 0.000 1.675 31 L N -2.239 119.110 121.223 0.210 0.000 2.726 31 L HA 0.271 4.611 4.340 0.000 0.000 0.287 31 L C 0.762 177.523 176.870 -0.181 0.000 1.047 31 L CA 0.740 55.553 54.840 -0.046 0.000 1.304 31 L CB 0.210 42.151 42.059 -0.197 0.000 2.440 31 L HN -0.158 nan 8.230 nan 0.000 0.569 32 Y N -0.670 119.542 120.300 -0.147 0.000 2.682 32 Y HA 0.488 5.038 4.550 0.000 0.000 0.251 32 Y C 1.653 177.498 175.900 -0.093 0.000 1.172 32 Y CA -0.186 57.780 58.100 -0.223 0.000 1.186 32 Y CB 0.752 38.939 38.460 -0.455 0.000 1.216 32 Y HN 0.246 nan 8.280 nan 0.000 0.540 33 G N 1.938 110.811 108.800 0.123 0.000 3.181 33 G HA2 -0.501 3.459 3.960 0.000 0.000 0.322 33 G HA3 -0.501 3.459 3.960 0.000 0.000 0.322 33 G C 0.243 175.186 174.900 0.073 0.000 1.246 33 G CA 0.496 45.647 45.100 0.084 0.000 0.989 33 G HN 0.426 nan 8.290 nan 0.000 0.607 34 K N -0.241 120.185 120.400 0.043 0.000 4.456 34 K HA 0.007 4.327 4.320 0.000 0.000 0.525 34 K C 0.100 176.690 176.600 -0.016 0.000 1.365 34 K CA 0.826 57.124 56.287 0.019 0.000 1.087 34 K CB -0.665 31.852 32.500 0.028 0.000 1.880 34 K HN 1.286 nan 8.250 nan 0.000 0.270 35 V N 7.021 126.915 119.914 -0.033 0.000 2.439 35 V HA 0.163 4.283 4.120 0.000 0.000 0.271 35 V C 0.852 176.891 176.094 -0.092 0.000 1.040 35 V CA -0.082 62.175 62.300 -0.072 0.000 1.002 35 V CB -0.218 31.589 31.823 -0.027 0.000 1.000 35 V HN 0.596 nan 8.190 nan 0.000 0.477 36 I N 2.293 122.743 120.570 -0.200 0.000 2.525 36 I HA 0.596 4.766 4.170 0.000 0.000 0.301 36 I C -0.335 175.730 176.117 -0.086 0.000 0.992 36 I CA -0.875 60.333 61.300 -0.153 0.000 1.162 36 I CB 1.599 39.490 38.000 -0.182 0.000 1.332 36 I HN 0.562 nan 8.210 nan 0.000 0.458 37 K N 5.287 125.687 120.400 -0.001 0.000 2.316 37 K HA 0.412 4.732 4.320 0.000 0.000 0.267 37 K C -0.714 175.936 176.600 0.085 0.000 1.025 37 K CA -0.587 55.733 56.287 0.055 0.000 0.896 37 K CB 1.199 33.725 32.500 0.044 0.000 1.124 37 K HN 0.703 nan 8.250 nan 0.000 0.451 38 R N 1.361 121.944 120.500 0.138 0.000 2.643 38 R HA 0.281 4.621 4.340 0.000 0.000 0.272 38 R C -0.964 175.397 176.300 0.101 0.000 0.995 38 R CA -0.249 55.934 56.100 0.138 0.000 1.032 38 R CB 1.705 32.127 30.300 0.203 0.000 1.126 38 R HN 0.529 nan 8.270 nan 0.000 0.505 39 S N 1.552 117.304 115.700 0.088 0.000 2.482 39 S HA 0.574 5.044 4.470 0.000 0.000 0.303 39 S C -1.108 173.522 174.600 0.051 0.000 1.091 39 S CA -0.688 57.551 58.200 0.064 0.000 1.057 39 S CB 0.635 63.882 63.200 0.079 0.000 1.031 39 S HN 0.496 nan 8.310 nan 0.000 0.485 40 K N 2.083 122.504 120.400 0.035 0.000 2.480 40 K HA 0.481 4.801 4.320 0.000 0.000 0.258 40 K C -1.393 175.211 176.600 0.006 0.000 0.990 40 K CA -0.926 55.380 56.287 0.032 0.000 0.857 40 K CB 2.259 34.835 32.500 0.126 0.000 1.384 40 K HN 0.590 nan 8.250 nan 0.000 0.446 41 K N 1.584 121.947 120.400 -0.062 0.000 2.443 41 K HA 0.404 4.724 4.320 0.000 0.000 0.252 41 K C -1.838 174.622 176.600 -0.234 0.000 0.933 41 K CA -0.586 55.646 56.287 -0.092 0.000 0.792 41 K CB 1.174 33.607 32.500 -0.111 0.000 1.185 41 K HN 0.427 nan 8.250 nan 0.000 0.425 42 Y N 2.834 123.024 120.300 -0.183 0.000 2.373 42 Y HA 0.347 4.897 4.550 0.000 0.000 0.336 42 Y C -0.466 175.343 175.900 -0.152 0.000 0.979 42 Y CA -0.684 57.275 58.100 -0.235 0.000 1.080 42 Y CB 1.554 39.746 38.460 -0.445 0.000 1.190 42 Y HN 0.360 nan 8.280 nan 0.000 0.446 43 L N 3.605 124.836 121.223 0.013 0.000 2.326 43 L HA 0.807 5.147 4.340 0.000 0.000 0.278 43 L C 0.050 176.995 176.870 0.125 0.000 1.092 43 L CA -0.252 54.617 54.840 0.049 0.000 0.810 43 L CB 0.942 43.019 42.059 0.030 0.000 1.153 43 L HN 0.805 nan 8.230 nan 0.000 0.439 44 A N 1.671 124.562 122.820 0.118 0.000 2.564 44 A HA 0.586 4.906 4.320 0.000 0.000 0.288 44 A C -1.723 175.966 177.584 0.176 0.000 1.164 44 A CA -0.548 51.589 52.037 0.165 0.000 0.712 44 A CB 1.369 20.447 19.000 0.130 0.000 1.303 44 A HN 0.707 nan 8.150 nan 0.000 0.418 45 H N 0.390 119.503 119.070 0.071 0.000 2.467 45 H HA 0.610 5.166 4.556 0.000 0.000 0.326 45 H C -1.567 173.808 175.328 0.079 0.000 1.094 45 H CA -0.279 55.808 56.048 0.064 0.000 1.253 45 H CB 1.278 31.073 29.762 0.055 0.000 1.439 45 H HN 0.478 nan 8.280 nan 0.000 0.479 46 D N 5.691 125.914 120.400 -0.295 0.000 2.454 46 D HA 0.254 4.894 4.640 0.000 0.000 0.247 46 D C -2.123 173.890 176.300 -0.479 0.000 1.129 46 D CA -2.461 51.383 54.000 -0.259 0.000 0.877 46 D CB 1.815 42.658 40.800 0.071 0.000 1.082 46 D HN 0.378 nan 8.370 nan 0.000 0.537 47 P HA 0.007 nan 4.420 nan 0.000 0.239 47 P C -0.536 176.719 177.300 -0.074 0.000 1.184 47 P CA 0.657 63.578 63.100 -0.298 0.000 0.760 47 P CB 0.228 31.856 31.700 -0.120 0.000 0.884 48 E N -2.846 117.306 120.200 -0.080 0.000 3.042 48 E HA 0.085 4.435 4.350 0.000 0.000 0.144 48 E C -0.091 176.478 176.600 -0.051 0.000 0.893 48 E CA -0.398 55.975 56.400 -0.045 0.000 1.422 48 E CB -1.444 28.228 29.700 -0.046 0.000 0.997 48 E HN -0.190 nan 8.360 nan 0.000 0.420 49 E N 0.824 121.003 120.200 -0.035 0.000 2.403 49 E HA -0.331 4.019 4.350 0.000 0.000 0.241 49 E C 0.926 177.493 176.600 -0.055 0.000 1.201 49 E CA 1.036 57.428 56.400 -0.013 0.000 0.721 49 E CB -0.550 29.151 29.700 0.002 0.000 1.245 49 E HN 0.495 nan 8.360 nan 0.000 0.392 50 K N -0.231 120.081 120.400 -0.147 0.000 2.057 50 K HA -0.113 4.207 4.320 0.000 0.000 0.206 50 K C 0.421 176.838 176.600 -0.305 0.000 1.050 50 K CA 0.951 57.056 56.287 -0.303 0.000 0.935 50 K CB 0.041 32.213 32.500 -0.547 0.000 0.715 50 K HN 0.141 nan 8.250 nan 0.000 0.439 51 Y N 2.894 123.179 120.300 -0.025 0.000 2.573 51 Y HA 0.110 4.660 4.550 0.000 0.000 0.346 51 Y C 0.361 176.253 175.900 -0.012 0.000 1.198 51 Y CA -0.236 57.853 58.100 -0.018 0.000 1.627 51 Y CB 0.108 38.556 38.460 -0.020 0.000 1.457 51 Y HN -0.098 nan 8.280 nan 0.000 0.483 52 K N 1.263 121.709 120.400 0.075 0.000 2.136 52 K HA 0.177 4.497 4.320 0.000 0.000 0.237 52 K C -0.222 176.413 176.600 0.059 0.000 1.048 52 K CA -0.935 55.383 56.287 0.052 0.000 0.880 52 K CB 0.427 32.940 32.500 0.021 0.000 1.105 52 K HN 0.387 nan 8.250 nan 0.000 0.507 53 L N 1.188 122.436 121.223 0.042 0.000 2.653 53 L HA -0.138 4.202 4.340 0.000 0.000 0.288 53 L C 1.179 178.069 176.870 0.035 0.000 1.243 53 L CA 2.312 57.174 54.840 0.037 0.000 0.906 53 L CB -0.154 41.927 42.059 0.036 0.000 1.154 53 L HN 0.924 nan 8.230 nan 0.000 0.498 54 G N 2.132 110.948 108.800 0.026 0.000 2.345 54 G HA2 -0.252 3.708 3.960 0.000 0.000 0.218 54 G HA3 -0.252 3.708 3.960 0.000 0.000 0.218 54 G C 0.160 175.071 174.900 0.018 0.000 1.058 54 G CA -0.024 45.089 45.100 0.020 0.000 0.632 54 G HN 0.647 nan 8.290 nan 0.000 0.508 55 D N 1.108 121.530 120.400 0.038 0.000 2.658 55 D HA 0.271 4.911 4.640 0.000 0.000 0.230 55 D C 0.794 177.103 176.300 0.014 0.000 1.118 55 D CA 0.560 54.591 54.000 0.051 0.000 0.848 55 D CB 1.145 42.017 40.800 0.120 0.000 1.160 55 D HN 0.333 nan 8.370 nan 0.000 0.497 56 V N 4.247 124.168 119.914 0.011 0.000 2.313 56 V HA 0.179 4.299 4.120 0.000 0.000 0.252 56 V C 0.744 176.825 176.094 -0.021 0.000 1.112 56 V CA -0.338 61.955 62.300 -0.011 0.000 0.984 56 V CB 0.225 32.045 31.823 -0.005 0.000 1.157 56 V HN 0.365 nan 8.190 nan 0.000 0.493 57 V N 2.008 121.886 119.914 -0.060 0.000 3.182 57 V HA 0.743 4.863 4.120 0.000 0.000 0.311 57 V C -0.394 175.633 176.094 -0.112 0.000 1.221 57 V CA -1.043 61.194 62.300 -0.106 0.000 1.060 57 V CB 2.227 33.903 31.823 -0.246 0.000 1.164 57 V HN 0.622 nan 8.190 nan 0.000 0.466 58 E N 0.038 120.162 120.200 -0.127 0.000 2.221 58 E HA 0.711 5.061 4.350 0.000 0.000 0.268 58 E C -1.601 174.946 176.600 -0.088 0.000 0.933 58 E CA -0.733 55.613 56.400 -0.091 0.000 0.809 58 E CB 2.679 32.344 29.700 -0.058 0.000 1.190 58 E HN 0.609 nan 8.360 nan 0.000 0.406 59 I N 2.492 123.041 120.570 -0.034 0.000 2.478 59 I HA 0.303 4.473 4.170 0.000 0.000 0.287 59 I C -1.448 174.801 176.117 0.219 0.000 1.042 59 I CA -0.515 60.824 61.300 0.064 0.000 1.067 59 I CB 1.466 39.456 38.000 -0.016 0.000 1.233 59 I HN 0.450 nan 8.210 nan 0.000 0.431 60 I N 7.471 128.155 120.570 0.189 0.000 2.382 60 I HA 0.366 4.536 4.170 0.000 0.000 0.286 60 I C -0.048 175.838 176.117 -0.385 0.000 1.002 60 I CA -0.429 60.862 61.300 -0.016 0.000 1.135 60 I CB 1.320 39.293 38.000 -0.044 0.000 1.288 60 I HN 0.714 nan 8.210 nan 0.000 0.448 61 E N 6.032 125.742 120.200 -0.816 0.000 2.452 61 E HA 0.160 4.510 4.350 0.000 0.000 0.261 61 E C -1.061 175.225 176.600 -0.524 0.000 0.987 61 E CA 0.417 56.108 56.400 -1.182 0.000 0.926 61 E CB 0.731 29.972 29.700 -0.766 0.000 0.934 61 E HN 0.773 nan 8.360 nan 0.000 0.452 62 S N 2.950 118.398 115.700 -0.420 0.000 3.407 62 S HA 0.231 4.701 4.470 0.000 0.000 0.315 62 S C -0.956 173.561 174.600 -0.138 0.000 1.211 62 S CA -0.872 57.204 58.200 -0.207 0.000 1.148 62 S CB 0.375 63.489 63.200 -0.142 0.000 1.511 62 S HN 0.635 nan 8.310 nan 0.000 0.604 63 R N 2.444 122.893 120.500 -0.084 0.000 2.421 63 R HA 0.236 4.576 4.340 0.000 0.000 0.305 63 R C -2.672 173.603 176.300 -0.042 0.000 1.039 63 R CA -1.158 54.910 56.100 -0.054 0.000 1.003 63 R CB -0.237 30.040 30.300 -0.039 0.000 0.959 63 R HN 0.203 nan 8.270 nan 0.000 0.427 64 P HA -0.037 nan 4.420 nan 0.000 0.264 64 P C -0.857 176.434 177.300 -0.014 0.000 1.183 64 P CA 0.527 63.623 63.100 -0.008 0.000 0.763 64 P CB 0.272 31.970 31.700 -0.003 0.000 0.807 65 I N -0.627 119.940 120.570 -0.006 0.000 2.563 65 I HA 0.460 4.630 4.170 0.000 0.000 0.281 65 I C -0.245 175.861 176.117 -0.018 0.000 1.110 65 I CA -0.756 60.526 61.300 -0.030 0.000 1.073 65 I CB 1.449 39.409 38.000 -0.068 0.000 1.215 65 I HN 0.501 nan 8.210 nan 0.000 0.460 66 S N 3.547 119.236 115.700 -0.019 0.000 3.678 66 S HA -0.238 4.232 4.470 0.000 0.000 0.657 66 S C -0.218 174.383 174.600 0.002 0.000 2.117 66 S CA 0.615 58.810 58.200 -0.009 0.000 2.262 66 S CB -0.485 62.709 63.200 -0.010 0.000 0.326 66 S HN 1.135 nan 8.310 nan 0.000 1.652 67 K N 1.397 121.798 120.400 0.001 0.000 2.267 67 K HA 0.679 4.999 4.320 0.000 0.000 0.282 67 K C 0.720 177.322 176.600 0.003 0.000 1.078 67 K CA -0.188 56.100 56.287 0.003 0.000 0.903 67 K CB 0.905 33.404 32.500 -0.002 0.000 1.111 67 K HN 0.985 nan 8.250 nan 0.000 0.475 68 R N 1.769 122.275 120.500 0.010 0.000 2.178 68 R HA -0.124 4.216 4.340 0.000 0.000 0.329 68 R C -0.673 175.649 176.300 0.037 0.000 0.298 68 R CA 0.743 56.844 56.100 0.001 0.000 1.449 68 R CB -0.860 29.428 30.300 -0.021 0.000 1.691 68 R HN 0.667 nan 8.270 nan 0.000 0.243 69 K N 1.853 122.287 120.400 0.057 0.000 2.229 69 K HA 0.212 4.532 4.320 0.000 0.000 0.247 69 K C -0.061 176.621 176.600 0.136 0.000 1.117 69 K CA -0.388 55.960 56.287 0.101 0.000 1.036 69 K CB 0.424 32.966 32.500 0.070 0.000 1.654 69 K HN 0.084 nan 8.250 nan 0.000 0.405 70 R N 2.520 123.163 120.500 0.237 0.000 2.552 70 R HA 0.196 4.536 4.340 0.000 0.000 0.314 70 R C -0.709 175.699 176.300 0.181 0.000 1.041 70 R CA -0.079 56.137 56.100 0.194 0.000 1.076 70 R CB -0.195 30.218 30.300 0.188 0.000 1.290 70 R HN 0.269 nan 8.270 nan 0.000 0.563 71 F N -0.052 119.938 119.950 0.066 0.000 2.603 71 F HA 0.523 5.050 4.527 0.000 0.000 0.317 71 F C 0.459 176.292 175.800 0.054 0.000 1.066 71 F CA -0.903 57.130 58.000 0.055 0.000 0.941 71 F CB 1.758 40.801 39.000 0.071 0.000 1.291 71 F HN -0.338 nan 8.300 nan 0.000 0.472 72 R N 0.479 121.085 120.500 0.176 0.000 2.803 72 R HA 0.714 5.054 4.340 0.000 0.000 0.276 72 R C -1.617 174.725 176.300 0.070 0.000 0.978 72 R CA -1.201 54.970 56.100 0.119 0.000 0.939 72 R CB 2.274 32.613 30.300 0.066 0.000 1.179 72 R HN 0.320 nan 8.270 nan 0.000 0.472 73 V N 4.018 123.923 119.914 -0.016 0.000 2.455 73 V HA -0.005 4.115 4.120 0.000 0.000 0.273 73 V C 1.289 177.296 176.094 -0.145 0.000 1.045 73 V CA 0.065 62.264 62.300 -0.168 0.000 0.976 73 V CB 1.001 32.569 31.823 -0.424 0.000 0.993 73 V HN 0.658 nan 8.190 nan 0.000 0.475 74 L N 5.472 126.619 121.223 -0.126 0.000 1.995 74 L HA 0.244 4.584 4.340 0.000 0.000 0.206 74 L C 1.035 177.876 176.870 -0.048 0.000 1.098 74 L CA 1.626 56.429 54.840 -0.063 0.000 0.762 74 L CB 0.178 42.213 42.059 -0.040 0.000 0.900 74 L HN 0.933 nan 8.230 nan 0.000 0.441 75 R N -1.341 119.121 120.500 -0.063 0.000 2.747 75 R HA 0.399 4.739 4.340 0.000 0.000 0.272 75 R C -1.385 174.916 176.300 0.002 0.000 1.032 75 R CA -0.729 55.378 56.100 0.011 0.000 0.896 75 R CB 0.841 31.166 30.300 0.042 0.000 1.253 75 R HN 0.096 nan 8.270 nan 0.000 0.461 76 L N 2.643 123.927 121.223 0.101 0.000 2.283 76 L HA 0.276 4.616 4.340 0.000 0.000 0.287 76 L C 0.176 177.075 176.870 0.049 0.000 1.073 76 L CA -0.418 54.485 54.840 0.105 0.000 0.822 76 L CB 1.323 43.496 42.059 0.190 0.000 1.186 76 L HN 0.720 nan 8.230 nan 0.000 0.436 77 V N 3.618 123.545 119.914 0.022 0.000 2.232 77 V HA -0.057 4.063 4.120 0.000 0.000 0.239 77 V C 0.374 176.479 176.094 0.019 0.000 1.040 77 V CA 1.373 63.680 62.300 0.012 0.000 0.996 77 V CB -0.503 31.318 31.823 -0.003 0.000 0.638 77 V HN 0.943 nan 8.190 nan 0.000 0.453 78 E N -0.141 120.071 120.200 0.020 0.000 2.290 78 E HA 0.470 4.820 4.350 0.000 0.000 0.274 78 E C -0.812 175.806 176.600 0.029 0.000 0.889 78 E CA -0.444 55.969 56.400 0.022 0.000 0.760 78 E CB 1.669 31.377 29.700 0.015 0.000 1.206 78 E HN 0.298 nan 8.360 nan 0.000 0.419 79 S N 2.382 118.101 115.700 0.033 0.000 2.489 79 S HA 0.723 5.193 4.470 0.000 0.000 0.277 79 S C 0.980 175.596 174.600 0.028 0.000 1.230 79 S CA 0.183 58.406 58.200 0.038 0.000 1.053 79 S CB 0.718 63.940 63.200 0.037 0.000 0.955 79 S HN 1.464 nan 8.310 nan 0.000 0.488 80 G N 2.947 111.764 108.800 0.029 0.000 2.539 80 G HA2 -0.204 3.756 3.960 0.000 0.000 0.230 80 G HA3 -0.204 3.756 3.960 0.000 0.000 0.230 80 G C 0.008 174.920 174.900 0.021 0.000 1.758 80 G CA -0.337 44.777 45.100 0.023 0.000 1.433 80 G HN 1.105 nan 8.290 nan 0.000 0.494 81 R N 0.236 120.746 120.500 0.018 0.000 2.711 81 R HA -0.146 4.194 4.340 0.000 0.000 0.253 81 R C 1.538 177.850 176.300 0.020 0.000 0.879 81 R CA 0.903 57.013 56.100 0.017 0.000 0.686 81 R CB -0.783 29.524 30.300 0.013 0.000 1.618 81 R HN 0.430 nan 8.270 nan 0.000 0.525 82 M N 0.960 120.575 119.600 0.025 0.000 2.447 82 M HA -0.057 4.423 4.480 0.000 0.000 0.264 82 M C 1.230 177.552 176.300 0.038 0.000 1.095 82 M CA 1.669 56.988 55.300 0.032 0.000 1.125 82 M CB -0.348 32.270 32.600 0.030 0.000 1.389 82 M HN 0.535 nan 8.290 nan 0.000 0.459 83 D N -0.182 120.237 120.400 0.032 0.000 2.350 83 D HA -0.127 4.513 4.640 0.000 0.000 0.216 83 D C 1.753 178.078 176.300 0.041 0.000 0.968 83 D CA 0.812 54.832 54.000 0.034 0.000 0.894 83 D CB -0.425 40.391 40.800 0.027 0.000 0.909 83 D HN 0.340 nan 8.370 nan 0.000 0.520 84 L N 0.006 121.253 121.223 0.040 0.000 2.354 84 L HA 0.079 4.419 4.340 0.000 0.000 0.212 84 L C 1.890 178.800 176.870 0.068 0.000 1.091 84 L CA 0.157 55.024 54.840 0.045 0.000 0.828 84 L CB 0.048 42.121 42.059 0.024 0.000 0.973 84 L HN 0.031 nan 8.230 nan 0.000 0.461 85 V N -0.789 119.166 119.914 0.069 0.000 3.041 85 V HA -0.081 4.039 4.120 0.000 0.000 0.260 85 V C 2.265 178.453 176.094 0.157 0.000 1.105 85 V CA 0.996 63.365 62.300 0.116 0.000 1.125 85 V CB -0.403 31.470 31.823 0.083 0.000 0.730 85 V HN 0.365 nan 8.190 nan 0.000 0.479 86 E N 0.762 121.023 120.200 0.102 0.000 2.112 86 E HA -0.105 4.245 4.350 0.000 0.000 0.190 86 E C 2.164 178.814 176.600 0.084 0.000 0.979 86 E CA 0.690 57.138 56.400 0.080 0.000 0.814 86 E CB -0.063 29.669 29.700 0.053 0.000 0.762 86 E HN 0.599 nan 8.360 nan 0.000 0.460 87 K N 0.133 120.592 120.400 0.098 0.000 2.097 87 K HA -0.172 4.148 4.320 0.000 0.000 0.206 87 K C 2.140 178.823 176.600 0.139 0.000 1.049 87 K CA 1.157 57.504 56.287 0.100 0.000 0.933 87 K CB -0.225 32.332 32.500 0.094 0.000 0.717 87 K HN 0.105 nan 8.250 nan 0.000 0.442 88 Y N 1.435 121.755 120.300 0.032 0.000 2.153 88 Y HA -0.112 4.438 4.550 0.000 0.000 0.289 88 Y C 1.890 177.809 175.900 0.032 0.000 1.127 88 Y CA 1.114 59.233 58.100 0.031 0.000 1.131 88 Y CB -0.319 38.150 38.460 0.016 0.000 0.995 88 Y HN -0.114 nan 8.280 nan 0.000 0.505 89 L N -0.219 120.972 121.223 -0.054 0.000 2.017 89 L HA -0.227 4.113 4.340 0.000 0.000 0.208 89 L C 2.242 179.054 176.870 -0.096 0.000 1.073 89 L CA 1.653 56.408 54.840 -0.141 0.000 0.745 89 L CB -0.362 41.693 42.059 -0.007 0.000 0.894 89 L HN 0.282 nan 8.230 nan 0.000 0.432 90 I N -1.080 119.476 120.570 -0.024 0.000 3.251 90 I HA -0.153 4.017 4.170 0.000 0.000 0.277 90 I C 2.554 178.677 176.117 0.011 0.000 1.268 90 I CA 0.277 61.575 61.300 -0.004 0.000 1.449 90 I CB -0.206 37.800 38.000 0.011 0.000 1.083 90 I HN 0.256 nan 8.210 nan 0.000 0.464 91 R N 1.569 122.080 120.500 0.018 0.000 2.073 91 R HA -0.120 4.220 4.340 0.000 0.000 0.229 91 R C 2.396 178.778 176.300 0.136 0.000 1.120 91 R CA 1.078 57.218 56.100 0.066 0.000 0.967 91 R CB -0.246 30.112 30.300 0.098 0.000 0.862 91 R HN 0.145 nan 8.270 nan 0.000 0.436 92 R N 0.391 120.885 120.500 -0.010 0.000 2.285 92 R HA -0.101 4.239 4.340 0.000 0.000 0.213 92 R C 0.859 177.199 176.300 0.066 0.000 1.068 92 R CA 1.175 57.261 56.100 -0.023 0.000 1.004 92 R CB 0.145 30.227 30.300 -0.364 0.000 0.873 92 R HN 0.274 nan 8.270 nan 0.000 0.467 93 Q N -0.292 119.529 119.800 0.035 0.000 2.280 93 Q HA 0.136 4.476 4.340 0.000 0.000 0.201 93 Q C 0.226 176.243 176.000 0.028 0.000 0.890 93 Q CA 0.212 56.030 55.803 0.026 0.000 0.947 93 Q CB 0.550 29.289 28.738 0.001 0.000 1.081 93 Q HN 0.259 nan 8.270 nan 0.000 0.502 94 N N -1.337 117.386 118.700 0.039 0.000 2.236 94 N HA 0.038 4.778 4.740 0.000 0.000 0.196 94 N C 0.170 175.620 175.510 -0.100 0.000 1.114 94 N CA 0.280 53.306 53.050 -0.040 0.000 0.859 94 N CB 0.415 38.850 38.487 -0.086 0.000 0.982 94 N HN 0.303 nan 8.380 nan 0.000 0.493 95 Y N 1.658 121.934 120.300 -0.040 0.000 2.343 95 Y HA 0.011 4.561 4.550 0.000 0.000 0.294 95 Y C 2.632 178.515 175.900 -0.029 0.000 1.122 95 Y CA 0.626 58.704 58.100 -0.036 0.000 1.173 95 Y CB 0.042 38.472 38.460 -0.050 0.000 1.077 95 Y HN 0.003 nan 8.280 nan 0.000 0.542 96 Q N 1.620 121.496 119.800 0.127 0.000 2.268 96 Q HA -0.158 4.182 4.340 0.000 0.000 0.210 96 Q C 0.972 176.992 176.000 0.033 0.000 0.988 96 Q CA 1.725 57.564 55.803 0.060 0.000 0.883 96 Q CB -0.476 28.282 28.738 0.034 0.000 0.911 96 Q HN 0.489 nan 8.270 nan 0.000 0.430 97 S N -0.891 114.818 115.700 0.015 0.000 2.566 97 S HA 0.414 4.884 4.470 0.000 0.000 0.277 97 S C 1.158 175.745 174.600 -0.022 0.000 1.150 97 S CA 0.024 58.218 58.200 -0.009 0.000 1.032 97 S CB 0.592 63.777 63.200 -0.024 0.000 1.157 97 S HN 0.512 nan 8.310 nan 0.000 0.507 98 L N -1.552 119.651 121.223 -0.032 0.000 5.051 98 L HA -0.273 4.067 4.340 0.000 0.000 0.432 98 L C 1.810 178.668 176.870 -0.020 0.000 1.055 98 L CA 0.705 55.522 54.840 -0.038 0.000 1.095 98 L CB -3.094 38.922 42.059 -0.071 0.000 1.957 98 L HN 0.836 nan 8.230 nan 0.000 0.727 99 S N 0.769 116.464 115.700 -0.009 0.000 2.407 99 S HA -0.067 4.403 4.470 0.000 0.000 0.192 99 S C 1.236 175.835 174.600 -0.002 0.000 1.169 99 S CA 1.128 59.328 58.200 -0.000 0.000 1.496 99 S CB -0.149 63.055 63.200 0.006 0.000 0.918 99 S HN 0.477 nan 8.310 nan 0.000 0.388 100 K N 0.719 121.118 120.400 -0.001 0.000 2.399 100 K HA 0.337 4.657 4.320 0.000 0.000 0.204 100 K C 0.854 177.452 176.600 -0.004 0.000 1.023 100 K CA -0.268 56.018 56.287 -0.002 0.000 1.127 100 K CB 0.388 32.888 32.500 -0.001 0.000 0.856 100 K HN 0.293 nan 8.250 nan 0.000 0.514 101 R N -0.542 119.954 120.500 -0.006 0.000 2.787 101 R HA 0.518 4.858 4.340 0.000 0.000 0.097 101 R C 0.253 176.546 176.300 -0.012 0.000 0.862 101 R CA -0.495 55.600 56.100 -0.008 0.000 0.681 101 R CB 0.216 30.513 30.300 -0.006 0.000 0.589 101 R HN 0.103 nan 8.270 nan 0.000 0.348 102 G N -0.819 107.973 108.800 -0.014 0.000 2.489 102 G HA2 0.436 4.396 3.960 0.000 0.000 0.291 102 G HA3 0.436 4.396 3.960 0.000 0.000 0.291 102 G C -1.523 173.364 174.900 -0.022 0.000 1.487 102 G CA -0.245 44.843 45.100 -0.021 0.000 0.795 102 G HN 0.546 nan 8.290 nan 0.000 0.513 103 G N 0.280 109.062 108.800 -0.030 0.000 2.379 103 G HA2 0.527 4.487 3.960 0.000 0.000 0.327 103 G HA3 0.527 4.487 3.960 0.000 0.000 0.327 103 G C 0.450 175.336 174.900 -0.024 0.000 1.145 103 G CA -0.420 44.662 45.100 -0.029 0.000 0.905 103 G HN 0.504 nan 8.290 nan 0.000 0.466 104 K N 0.695 121.085 120.400 -0.017 0.000 2.051 104 K HA 0.346 4.666 4.320 0.000 0.000 0.206 104 K C 0.851 177.443 176.600 -0.013 0.000 0.966 104 K CA 1.058 57.338 56.287 -0.012 0.000 1.004 104 K CB -0.261 32.234 32.500 -0.008 0.000 1.081 104 K HN 0.799 nan 8.250 nan 0.000 0.574 105 A N 0.000 122.814 122.820 -0.009 0.000 2.254 105 A HA 0.000 4.320 4.320 0.000 0.000 0.244 105 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 105 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 105 A HN 0.000 nan 8.150 nan 0.000 0.486