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 2ow8_1_r 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 0.000 177.309 177.300 0.015 0.000 1.155 2 P CA 0.000 63.106 63.100 0.010 0.000 0.800 2 P CB 0.000 31.703 31.700 0.005 0.000 0.726 3 K N 0.478 120.891 120.400 0.022 0.000 2.443 3 K HA 0.748 5.068 4.320 -0.000 0.000 0.284 3 K C 0.032 176.654 176.600 0.037 0.000 0.992 3 K CA -0.322 55.985 56.287 0.033 0.000 1.292 3 K CB 0.545 33.072 32.500 0.045 0.000 1.705 3 K HN -0.120 nan 8.250 nan 0.000 0.778 4 K N -0.647 119.784 120.400 0.052 0.000 2.480 4 K HA 0.518 4.838 4.320 -0.000 0.000 0.258 4 K C -1.211 175.419 176.600 0.050 0.000 0.990 4 K CA -0.811 55.502 56.287 0.044 0.000 0.857 4 K CB 2.219 34.739 32.500 0.034 0.000 1.384 4 K HN 0.203 nan 8.250 nan 0.000 0.446 5 V N 2.769 122.703 119.914 0.033 0.000 3.842 5 V HA 0.713 4.833 4.120 -0.000 0.000 0.281 5 V C -1.073 175.024 176.094 0.005 0.000 1.228 5 V CA -0.267 62.048 62.300 0.026 0.000 0.897 5 V CB 1.009 32.849 31.823 0.029 0.000 1.257 5 V HN 0.798 nan 8.190 nan 0.000 0.451 6 L N -1.677 119.545 121.223 -0.001 0.000 3.114 6 L HA 0.354 4.694 4.340 -0.000 0.000 0.253 6 L C -0.657 176.207 176.870 -0.011 0.000 0.976 6 L CA -0.601 54.231 54.840 -0.012 0.000 1.050 6 L CB 1.052 43.090 42.059 -0.035 0.000 1.514 6 L HN 0.667 nan 8.230 nan 0.000 0.403 7 T N -0.536 114.010 114.554 -0.013 0.000 2.765 7 T HA 0.483 4.833 4.350 -0.000 0.000 0.284 7 T C 0.469 175.157 174.700 -0.020 0.000 0.946 7 T CA 0.397 62.489 62.100 -0.012 0.000 1.185 7 T CB -0.056 68.804 68.868 -0.013 0.000 0.887 7 T HN 0.994 nan 8.240 nan 0.000 0.532 8 G N 1.387 110.183 108.800 -0.007 0.000 2.420 8 G HA2 0.594 4.554 3.960 -0.000 0.000 0.331 8 G HA3 0.594 4.554 3.960 -0.000 0.000 0.331 8 G C -1.208 173.689 174.900 -0.004 0.000 1.168 8 G CA -0.871 44.227 45.100 -0.003 0.000 0.936 8 G HN 0.790 nan 8.290 nan 0.000 0.479 9 V N 2.578 122.481 119.914 -0.017 0.000 2.509 9 V HA 0.181 4.301 4.120 -0.000 0.000 0.289 9 V C 0.301 176.386 176.094 -0.016 0.000 1.026 9 V CA -0.804 61.486 62.300 -0.018 0.000 0.872 9 V CB 1.537 33.338 31.823 -0.037 0.000 1.017 9 V HN 0.966 nan 8.190 nan 0.000 0.436 10 V N 4.059 123.985 119.914 0.020 0.000 2.539 10 V HA 0.184 4.304 4.120 -0.000 0.000 0.294 10 V C 0.665 176.776 176.094 0.028 0.000 0.994 10 V CA 0.756 63.079 62.300 0.039 0.000 1.169 10 V CB 0.507 32.363 31.823 0.055 0.000 0.898 10 V HN 1.175 nan 8.190 nan 0.000 0.471 11 V N 0.969 120.889 119.914 0.009 0.000 2.864 11 V HA 0.812 4.932 4.120 -0.000 0.000 0.378 11 V C -0.150 175.973 176.094 0.049 0.000 1.346 11 V CA 0.557 62.866 62.300 0.016 0.000 1.328 11 V CB -0.378 31.334 31.823 -0.185 0.000 1.361 11 V HN 1.356 nan 8.190 nan 0.000 0.641 12 S N 0.296 116.031 115.700 0.058 0.000 2.769 12 S HA 0.445 4.915 4.470 -0.000 0.000 0.283 12 S C -1.717 172.915 174.600 0.053 0.000 0.936 12 S CA 0.138 58.375 58.200 0.061 0.000 0.893 12 S CB 1.459 64.691 63.200 0.054 0.000 1.125 12 S HN 0.698 nan 8.310 nan 0.000 0.464 13 D N 1.089 121.519 120.400 0.051 0.000 4.099 13 D HA 0.260 4.900 4.640 -0.000 0.000 0.262 13 D C 0.013 176.338 176.300 0.041 0.000 1.445 13 D CA -0.135 53.892 54.000 0.045 0.000 0.779 13 D CB 0.343 41.171 40.800 0.046 0.000 1.348 13 D HN 0.283 nan 8.370 nan 0.000 0.803 14 K N -0.473 119.952 120.400 0.042 0.000 2.313 14 K HA 0.348 4.668 4.320 -0.000 0.000 0.197 14 K C 0.375 176.996 176.600 0.036 0.000 1.061 14 K CA 0.563 56.872 56.287 0.037 0.000 0.980 14 K CB 0.334 32.856 32.500 0.037 0.000 0.888 14 K HN 0.132 nan 8.250 nan 0.000 0.502 15 M N 1.416 121.039 119.600 0.039 0.000 2.291 15 M HA 0.182 4.662 4.480 -0.000 0.000 0.324 15 M C -0.343 175.983 176.300 0.043 0.000 1.148 15 M CA -0.217 55.107 55.300 0.039 0.000 1.104 15 M CB 0.755 33.380 32.600 0.041 0.000 1.483 15 M HN -0.073 nan 8.290 nan 0.000 0.467 16 Q N 2.456 122.281 119.800 0.042 0.000 2.313 16 Q HA 0.092 4.432 4.340 -0.000 0.000 0.266 16 Q C 0.406 176.452 176.000 0.077 0.000 0.989 16 Q CA -0.190 55.643 55.803 0.050 0.000 0.890 16 Q CB 0.262 29.023 28.738 0.038 0.000 1.200 16 Q HN 0.714 nan 8.270 nan 0.000 0.396 17 K N -0.806 119.655 120.400 0.101 0.000 3.377 17 K HA -0.281 4.039 4.320 -0.000 0.000 0.314 17 K C -0.829 175.922 176.600 0.252 0.000 1.246 17 K CA 1.730 58.138 56.287 0.202 0.000 0.961 17 K CB -1.906 30.782 32.500 0.312 0.000 1.233 17 K HN 0.529 nan 8.250 nan 0.000 0.428 18 T N 1.117 115.746 114.554 0.125 0.000 2.824 18 T HA 0.603 4.953 4.350 -0.000 0.000 0.282 18 T C -0.172 174.563 174.700 0.059 0.000 0.993 18 T CA -0.156 62.002 62.100 0.098 0.000 0.967 18 T CB 1.971 70.885 68.868 0.077 0.000 0.960 18 T HN 0.475 nan 8.240 nan 0.000 0.441 19 V N 1.184 121.127 119.914 0.048 0.000 3.087 19 V HA 0.942 5.062 4.120 -0.000 0.000 0.311 19 V C -0.926 175.197 176.094 0.048 0.000 1.333 19 V CA -0.786 61.539 62.300 0.042 0.000 1.054 19 V CB 2.026 33.868 31.823 0.033 0.000 1.123 19 V HN 0.733 nan 8.190 nan 0.000 0.473 20 T N 0.375 114.953 114.554 0.040 0.000 2.928 20 T HA 0.769 5.119 4.350 -0.000 0.000 0.296 20 T C -0.963 173.734 174.700 -0.006 0.000 1.000 20 T CA -0.282 61.837 62.100 0.031 0.000 0.989 20 T CB 1.457 70.343 68.868 0.029 0.000 1.005 20 T HN 0.826 nan 8.240 nan 0.000 0.442 21 V N 3.039 122.944 119.914 -0.015 0.000 3.141 21 V HA 0.721 4.841 4.120 -0.000 0.000 0.312 21 V C -0.820 175.213 176.094 -0.101 0.000 1.157 21 V CA -1.005 61.261 62.300 -0.057 0.000 1.041 21 V CB 2.532 34.350 31.823 -0.009 0.000 1.071 21 V HN 0.821 nan 8.190 nan 0.000 0.441 22 L N 1.318 122.457 121.223 -0.139 0.000 2.323 22 L HA 0.939 5.279 4.340 -0.000 0.000 0.265 22 L C -1.353 175.447 176.870 -0.116 0.000 1.012 22 L CA -0.317 54.424 54.840 -0.165 0.000 0.820 22 L CB 2.177 44.092 42.059 -0.240 0.000 1.334 22 L HN 0.461 nan 8.230 nan 0.000 0.427 23 V N 1.526 121.364 119.914 -0.126 0.000 3.040 23 V HA 0.579 4.699 4.120 -0.000 0.000 0.312 23 V C -0.960 175.087 176.094 -0.078 0.000 1.115 23 V CA -0.669 61.579 62.300 -0.087 0.000 0.998 23 V CB 1.966 33.740 31.823 -0.081 0.000 1.042 23 V HN 0.813 nan 8.190 nan 0.000 0.433 24 E N 1.425 121.601 120.200 -0.040 0.000 2.235 24 E HA 0.762 5.112 4.350 -0.000 0.000 0.265 24 E C -0.809 175.798 176.600 0.012 0.000 0.940 24 E CA -0.790 55.600 56.400 -0.018 0.000 0.819 24 E CB 1.734 31.430 29.700 -0.005 0.000 1.206 24 E HN 0.594 nan 8.360 nan 0.000 0.409 25 R N 2.238 122.763 120.500 0.042 0.000 2.539 25 R HA 0.275 4.615 4.340 -0.000 0.000 0.295 25 R C -1.528 174.881 176.300 0.183 0.000 1.138 25 R CA -0.348 55.818 56.100 0.111 0.000 0.936 25 R CB 0.410 30.777 30.300 0.112 0.000 1.182 25 R HN 0.655 nan 8.270 nan 0.000 0.459 26 Q N 3.285 123.222 119.800 0.227 0.000 2.572 26 Q HA 0.847 5.187 4.340 -0.000 0.000 0.284 26 Q C -1.023 175.270 176.000 0.488 0.000 1.091 26 Q CA -0.905 55.015 55.803 0.195 0.000 0.840 26 Q CB 1.973 30.753 28.738 0.070 0.000 1.433 26 Q HN 0.513 nan 8.270 nan 0.000 0.471 27 F N -5.397 114.566 119.950 0.020 0.000 2.810 27 F HA 0.321 4.848 4.527 -0.000 0.000 0.334 27 F C -3.270 172.556 175.800 0.043 0.000 1.106 27 F CA -1.594 56.423 58.000 0.028 0.000 0.849 27 F CB -0.346 38.672 39.000 0.029 0.000 2.282 27 F HN 0.518 nan 8.300 nan 0.000 0.423 28 P HA 0.137 nan 4.420 nan 0.000 0.274 28 P C -0.970 176.381 177.300 0.085 0.000 1.237 28 P CA 0.133 63.259 63.100 0.043 0.000 0.793 28 P CB 0.790 32.543 31.700 0.088 0.000 0.977 29 H N 2.736 121.776 119.070 -0.049 0.000 2.652 29 H HA 0.237 4.793 4.556 -0.000 0.000 0.349 29 H C -1.819 173.566 175.328 0.095 0.000 1.099 29 H CA -1.921 54.126 56.048 -0.002 0.000 1.417 29 H CB 0.598 30.344 29.762 -0.027 0.000 1.457 29 H HN 0.249 nan 8.280 nan 0.000 0.568 30 P HA -0.145 nan 4.420 nan 0.000 0.278 30 P C 0.082 177.467 177.300 0.141 0.000 1.268 30 P CA -0.455 62.864 63.100 0.366 0.000 0.813 30 P CB 0.588 32.499 31.700 0.351 0.000 1.180 31 L N 0.153 121.462 121.223 0.144 0.000 2.906 31 L HA -0.205 4.135 4.340 -0.000 0.000 0.292 31 L C 0.387 177.354 176.870 0.163 0.000 1.130 31 L CA 1.478 56.375 54.840 0.095 0.000 0.940 31 L CB -1.568 40.573 42.059 0.136 0.000 1.336 31 L HN 0.421 nan 8.230 nan 0.000 0.469 32 Y N 1.427 121.594 120.300 -0.222 0.000 4.039 32 Y HA -0.074 4.475 4.550 -0.000 0.000 0.351 32 Y C 1.217 176.850 175.900 -0.444 0.000 1.201 32 Y CA 1.057 59.005 58.100 -0.255 0.000 1.415 32 Y CB -1.493 36.908 38.460 -0.098 0.000 0.688 32 Y HN 1.113 nan 8.280 nan 0.000 0.357 33 G N 2.088 110.564 108.800 -0.539 0.000 3.408 33 G HA2 0.141 4.101 3.960 -0.000 0.000 0.676 33 G HA3 0.141 4.101 3.960 -0.000 0.000 0.676 33 G C -0.527 174.245 174.900 -0.213 0.000 1.517 33 G CA 1.124 46.012 45.100 -0.353 0.000 1.245 33 G HN 0.773 nan 8.290 nan 0.000 0.597 34 K N -0.508 119.845 120.400 -0.077 0.000 4.558 34 K HA 0.376 4.696 4.320 -0.000 0.000 0.575 34 K C -0.800 175.804 176.600 0.007 0.000 1.033 34 K CA 0.035 56.322 56.287 -0.000 0.000 0.923 34 K CB 0.068 32.590 32.500 0.036 0.000 1.661 34 K HN 1.734 nan 8.250 nan 0.000 0.735 35 V N 2.806 122.710 119.914 -0.016 0.000 2.614 35 V HA 0.619 4.739 4.120 -0.000 0.000 0.291 35 V C -0.205 175.817 176.094 -0.120 0.000 1.049 35 V CA 0.217 62.480 62.300 -0.062 0.000 1.038 35 V CB 0.153 31.951 31.823 -0.042 0.000 0.980 35 V HN 0.667 nan 8.190 nan 0.000 0.481 36 I N 3.895 124.308 120.570 -0.261 0.000 2.509 36 I HA 0.619 4.789 4.170 -0.000 0.000 0.293 36 I C -0.637 175.300 176.117 -0.300 0.000 1.020 36 I CA -0.718 60.372 61.300 -0.350 0.000 1.088 36 I CB 1.832 39.433 38.000 -0.665 0.000 1.267 36 I HN 0.606 nan 8.210 nan 0.000 0.430 37 K N 5.432 125.723 120.400 -0.182 0.000 2.624 37 K HA 0.466 4.786 4.320 -0.000 0.000 0.200 37 K C -0.982 175.577 176.600 -0.069 0.000 1.036 37 K CA -0.582 55.644 56.287 -0.103 0.000 1.029 37 K CB 0.513 32.975 32.500 -0.063 0.000 1.317 37 K HN 0.609 nan 8.250 nan 0.000 0.555 38 R N 1.618 122.089 120.500 -0.048 0.000 2.295 38 R HA 0.313 4.653 4.340 -0.000 0.000 0.324 38 R C -0.410 175.903 176.300 0.022 0.000 0.968 38 R CA -0.298 55.802 56.100 0.001 0.000 0.837 38 R CB 1.828 32.153 30.300 0.042 0.000 1.133 38 R HN 0.513 nan 8.270 nan 0.000 0.450 39 S N 2.172 117.870 115.700 -0.004 0.000 2.646 39 S HA 0.519 4.989 4.470 -0.000 0.000 0.273 39 S C -0.052 174.515 174.600 -0.054 0.000 1.168 39 S CA -0.595 57.591 58.200 -0.023 0.000 1.013 39 S CB 1.161 64.343 63.200 -0.030 0.000 1.098 39 S HN 0.543 nan 8.310 nan 0.000 0.544 40 K N 0.241 120.574 120.400 -0.111 0.000 3.723 40 K HA 0.129 4.449 4.320 -0.000 0.000 0.461 40 K C -2.051 174.348 176.600 -0.335 0.000 1.156 40 K CA -0.449 55.711 56.287 -0.212 0.000 0.949 40 K CB 0.344 32.733 32.500 -0.186 0.000 1.327 40 K HN 0.769 nan 8.250 nan 0.000 0.495 41 K N 0.212 120.248 120.400 -0.605 0.000 3.499 41 K HA 0.264 4.584 4.320 -0.000 0.000 0.407 41 K C -1.589 174.397 176.600 -1.023 0.000 0.972 41 K CA -0.177 55.669 56.287 -0.734 0.000 0.764 41 K CB 0.318 32.638 32.500 -0.299 0.000 1.440 41 K HN 0.516 nan 8.250 nan 0.000 0.509 42 Y N -0.988 119.259 120.300 -0.088 0.000 2.707 42 Y HA 0.666 5.216 4.550 -0.000 0.000 0.234 42 Y C -0.360 175.540 175.900 0.000 0.000 2.113 42 Y CA -0.533 57.560 58.100 -0.012 0.000 0.971 42 Y CB -0.494 38.008 38.460 0.071 0.000 2.896 42 Y HN 0.605 nan 8.280 nan 0.000 0.340 43 L N -0.067 121.327 121.223 0.286 0.000 2.341 43 L HA 1.141 5.481 4.340 -0.000 0.000 0.254 43 L C -0.694 176.288 176.870 0.185 0.000 1.040 43 L CA -1.107 53.834 54.840 0.169 0.000 0.837 43 L CB 1.808 43.943 42.059 0.127 0.000 1.425 43 L HN 0.966 nan 8.230 nan 0.000 0.414 44 A N -1.047 121.849 122.820 0.127 0.000 2.765 44 A HA 0.481 4.801 4.320 -0.000 0.000 0.305 44 A C 0.234 177.883 177.584 0.109 0.000 1.229 44 A CA 0.187 52.302 52.037 0.129 0.000 0.653 44 A CB -0.066 19.008 19.000 0.122 0.000 1.375 44 A HN 1.134 nan 8.150 nan 0.000 0.540 45 H N -0.307 118.745 119.070 -0.029 0.000 2.576 45 H HA 0.162 4.718 4.556 -0.000 0.000 0.311 45 H C -0.508 174.759 175.328 -0.102 0.000 1.037 45 H CA 1.554 57.565 56.048 -0.062 0.000 1.272 45 H CB 0.138 29.854 29.762 -0.076 0.000 1.497 45 H HN 0.683 nan 8.280 nan 0.000 0.642 46 D N -0.221 119.700 120.400 -0.798 0.000 4.419 46 D HA -0.086 4.554 4.640 -0.000 0.000 0.222 46 D C -2.000 173.715 176.300 -0.974 0.000 1.438 46 D CA 0.103 53.611 54.000 -0.820 0.000 1.016 46 D CB -0.578 40.014 40.800 -0.347 0.000 0.451 46 D HN 0.196 nan 8.370 nan 0.000 0.205 47 P HA -0.242 nan 4.420 nan 0.000 0.235 47 P C 0.191 177.423 177.300 -0.113 0.000 0.775 47 P CA 2.589 65.477 63.100 -0.354 0.000 1.099 47 P CB 0.065 31.705 31.700 -0.100 0.000 0.733 48 E N -1.138 119.041 120.200 -0.035 0.000 3.896 48 E HA 0.212 4.562 4.350 -0.000 0.000 0.217 48 E C -0.003 176.608 176.600 0.019 0.000 1.150 48 E CA -0.516 55.897 56.400 0.022 0.000 1.338 48 E CB -0.534 29.189 29.700 0.039 0.000 1.242 48 E HN 0.213 nan 8.360 nan 0.000 0.435 49 E N -0.497 119.701 120.200 -0.004 0.000 4.289 49 E HA -0.352 3.998 4.350 -0.000 0.000 0.351 49 E C 1.285 177.922 176.600 0.062 0.000 0.606 49 E CA 1.411 57.824 56.400 0.023 0.000 1.464 49 E CB -1.369 28.352 29.700 0.034 0.000 1.831 49 E HN 0.353 nan 8.360 nan 0.000 0.400 50 K N 0.671 121.117 120.400 0.077 0.000 2.054 50 K HA -0.224 4.096 4.320 -0.000 0.000 0.227 50 K C 1.021 177.747 176.600 0.210 0.000 1.019 50 K CA 2.435 58.813 56.287 0.152 0.000 0.978 50 K CB -0.725 31.916 32.500 0.235 0.000 0.782 50 K HN 0.242 nan 8.250 nan 0.000 0.454 51 Y N 2.292 122.563 120.300 -0.048 0.000 3.168 51 Y HA 0.036 4.586 4.550 0.000 0.000 0.373 51 Y C 0.271 176.159 175.900 -0.021 0.000 1.073 51 Y CA -0.110 57.969 58.100 -0.035 0.000 2.070 51 Y CB -1.254 37.179 38.460 -0.044 0.000 2.252 51 Y HN 0.028 nan 8.280 nan 0.000 0.404 52 K N 0.701 121.163 120.400 0.103 0.000 2.508 52 K HA -0.072 4.248 4.320 -0.000 0.000 0.273 52 K C 0.454 177.088 176.600 0.058 0.000 0.964 52 K CA -0.325 56.001 56.287 0.065 0.000 0.948 52 K CB 0.816 33.340 32.500 0.040 0.000 0.917 52 K HN 0.439 nan 8.250 nan 0.000 0.512 53 L N 0.884 122.140 121.223 0.055 0.000 2.514 53 L HA -0.055 4.285 4.340 -0.000 0.000 0.280 53 L C 1.184 178.083 176.870 0.049 0.000 1.223 53 L CA 1.463 56.338 54.840 0.058 0.000 0.864 53 L CB 0.011 42.110 42.059 0.066 0.000 1.118 53 L HN 0.989 nan 8.230 nan 0.000 0.494 54 G N 3.024 111.857 108.800 0.054 0.000 4.526 54 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.217 54 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.217 54 G C 0.202 175.116 174.900 0.022 0.000 1.428 54 G CA 0.222 45.348 45.100 0.044 0.000 0.928 54 G HN 0.751 nan 8.290 nan 0.000 0.639 55 D N 2.988 123.394 120.400 0.009 0.000 2.612 55 D HA 0.359 4.999 4.640 -0.000 0.000 0.260 55 D C 1.237 177.521 176.300 -0.027 0.000 1.315 55 D CA 0.590 54.580 54.000 -0.017 0.000 1.376 55 D CB -0.161 40.620 40.800 -0.031 0.000 1.147 55 D HN 0.581 nan 8.370 nan 0.000 0.521 56 V N 1.503 121.407 119.914 -0.017 0.000 2.960 56 V HA -0.158 3.962 4.120 -0.000 0.000 0.282 56 V C 0.967 177.039 176.094 -0.037 0.000 1.420 56 V CA 0.460 62.750 62.300 -0.016 0.000 1.448 56 V CB 0.220 32.034 31.823 -0.015 0.000 0.886 56 V HN 0.170 nan 8.190 nan 0.000 0.522 57 V N 2.518 122.430 119.914 -0.003 0.000 3.158 57 V HA 0.473 4.593 4.120 -0.000 0.000 0.311 57 V C -0.231 175.893 176.094 0.049 0.000 1.181 57 V CA -0.759 61.553 62.300 0.020 0.000 1.054 57 V CB 2.224 34.149 31.823 0.171 0.000 1.085 57 V HN 0.875 nan 8.190 nan 0.000 0.446 58 E N 2.354 122.612 120.200 0.097 0.000 2.070 58 E HA 0.317 4.667 4.350 -0.000 0.000 0.261 58 E C -0.970 175.700 176.600 0.117 0.000 0.926 58 E CA -0.471 55.982 56.400 0.088 0.000 0.760 58 E CB 0.638 30.385 29.700 0.079 0.000 1.133 58 E HN 0.356 nan 8.360 nan 0.000 0.420 59 I N 4.377 124.986 120.570 0.064 0.000 2.764 59 I HA 0.390 4.560 4.170 -0.000 0.000 0.294 59 I C 0.868 176.999 176.117 0.024 0.000 1.045 59 I CA -0.704 60.618 61.300 0.038 0.000 1.340 59 I CB 0.514 38.509 38.000 -0.009 0.000 1.436 59 I HN 0.523 nan 8.210 nan 0.000 0.567 60 I N 1.600 122.185 120.570 0.025 0.000 2.841 60 I HA 0.334 4.504 4.170 -0.000 0.000 0.298 60 I C -0.036 176.178 176.117 0.162 0.000 1.304 60 I CA -0.596 60.742 61.300 0.062 0.000 1.019 60 I CB 2.229 40.280 38.000 0.084 0.000 1.282 60 I HN 0.583 nan 8.210 nan 0.000 0.432 61 E N 3.345 123.680 120.200 0.226 0.000 2.585 61 E HA 0.273 4.623 4.350 -0.000 0.000 0.256 61 E C -0.532 176.312 176.600 0.406 0.000 1.383 61 E CA 0.813 57.572 56.400 0.598 0.000 1.029 61 E CB 1.016 30.926 29.700 0.350 0.000 1.044 61 E HN 0.804 nan 8.360 nan 0.000 0.595 62 S N 0.030 115.783 115.700 0.089 0.000 4.140 62 S HA 0.481 4.951 4.470 -0.000 0.000 0.286 62 S C -0.773 173.738 174.600 -0.149 0.000 1.074 62 S CA -0.862 57.287 58.200 -0.085 0.000 1.289 62 S CB 1.418 64.513 63.200 -0.175 0.000 1.584 62 S HN 0.444 nan 8.310 nan 0.000 0.675 63 R N 1.641 122.028 120.500 -0.188 0.000 2.549 63 R HA 0.434 4.774 4.340 -0.000 0.000 0.291 63 R C -3.394 172.798 176.300 -0.180 0.000 1.164 63 R CA -1.601 54.406 56.100 -0.156 0.000 0.973 63 R CB 1.292 31.537 30.300 -0.093 0.000 1.210 63 R HN 0.490 nan 8.270 nan 0.000 0.422 64 P HA -0.109 nan 4.420 nan 0.000 0.261 64 P C 0.320 177.540 177.300 -0.133 0.000 1.140 64 P CA 0.438 63.428 63.100 -0.183 0.000 0.757 64 P CB 0.395 32.008 31.700 -0.145 0.000 0.735 65 I N -0.174 120.319 120.570 -0.128 0.000 4.922 65 I HA 0.175 4.345 4.170 -0.000 0.000 0.331 65 I C 0.633 176.704 176.117 -0.077 0.000 1.260 65 I CA 0.530 61.772 61.300 -0.096 0.000 1.366 65 I CB 0.263 38.204 38.000 -0.097 0.000 1.386 65 I HN 0.382 nan 8.210 nan 0.000 0.483 66 S N 0.790 116.443 115.700 -0.078 0.000 2.597 66 S HA 0.262 4.732 4.470 -0.000 0.000 0.274 66 S C -0.947 173.622 174.600 -0.051 0.000 1.132 66 S CA -0.657 57.510 58.200 -0.055 0.000 0.835 66 S CB 1.816 64.990 63.200 -0.044 0.000 1.092 66 S HN 0.174 nan 8.310 nan 0.000 0.457 67 K N 1.421 121.801 120.400 -0.033 0.000 2.559 67 K HA 0.055 4.375 4.320 -0.000 0.000 0.279 67 K C 0.047 176.640 176.600 -0.012 0.000 0.967 67 K CA 0.541 56.816 56.287 -0.020 0.000 1.000 67 K CB 0.035 32.530 32.500 -0.008 0.000 0.890 67 K HN 0.708 nan 8.250 nan 0.000 0.501 68 R N 1.426 121.927 120.500 0.003 0.000 3.118 68 R HA -0.235 4.105 4.340 -0.000 0.000 0.238 68 R C -0.888 175.424 176.300 0.021 0.000 0.884 68 R CA 1.049 57.168 56.100 0.031 0.000 0.601 68 R CB -0.942 29.389 30.300 0.051 0.000 1.009 68 R HN 0.422 nan 8.270 nan 0.000 0.478 69 K N 0.383 120.767 120.400 -0.027 0.000 2.618 69 K HA 0.140 4.460 4.320 -0.000 0.000 0.322 69 K C -0.753 175.758 176.600 -0.149 0.000 1.267 69 K CA -0.482 55.777 56.287 -0.046 0.000 1.083 69 K CB 0.571 33.052 32.500 -0.033 0.000 1.386 69 K HN 0.260 nan 8.250 nan 0.000 0.509 70 R N 3.071 123.409 120.500 -0.270 0.000 2.521 70 R HA 0.290 4.630 4.340 -0.000 0.000 0.436 70 R C -0.894 174.801 176.300 -1.008 0.000 0.917 70 R CA -0.429 55.327 56.100 -0.573 0.000 1.080 70 R CB 0.185 30.085 30.300 -0.665 0.000 1.530 70 R HN 0.193 nan 8.270 nan 0.000 0.596 71 F N 0.313 120.214 119.950 -0.083 0.000 2.668 71 F HA 0.568 5.095 4.527 -0.000 0.000 0.309 71 F C 0.196 175.981 175.800 -0.025 0.000 1.117 71 F CA -0.872 57.089 58.000 -0.064 0.000 0.951 71 F CB 1.725 40.676 39.000 -0.080 0.000 1.323 71 F HN -0.208 nan 8.300 nan 0.000 0.451 72 R N -0.165 120.454 120.500 0.198 0.000 3.018 72 R HA 0.894 5.234 4.340 -0.000 0.000 0.243 72 R C -0.862 175.456 176.300 0.030 0.000 1.315 72 R CA -1.145 55.014 56.100 0.097 0.000 1.039 72 R CB 1.487 31.830 30.300 0.072 0.000 1.315 72 R HN 0.427 nan 8.270 nan 0.000 0.492 73 V N -1.426 118.434 119.914 -0.091 0.000 3.653 73 V HA 0.740 4.860 4.120 -0.000 0.000 0.281 73 V C -0.181 175.894 176.094 -0.033 0.000 1.132 73 V CA -0.832 61.344 62.300 -0.206 0.000 0.915 73 V CB 0.945 32.245 31.823 -0.873 0.000 1.241 73 V HN 0.658 nan 8.190 nan 0.000 0.441 74 L N 1.148 122.457 121.223 0.144 0.000 4.884 74 L HA 0.383 4.723 4.340 -0.000 0.000 0.253 74 L C -0.668 176.453 176.870 0.418 0.000 1.102 74 L CA -0.627 54.364 54.840 0.252 0.000 1.169 74 L CB 0.670 42.809 42.059 0.133 0.000 1.896 74 L HN 1.327 nan 8.230 nan 0.000 0.559 75 R N 3.145 123.864 120.500 0.365 0.000 2.743 75 R HA -0.215 4.125 4.340 -0.000 0.000 0.169 75 R C -1.526 174.592 176.300 -0.304 0.000 1.307 75 R CA 1.122 57.222 56.100 0.001 0.000 1.145 75 R CB -0.533 29.769 30.300 0.003 0.000 2.979 75 R HN 0.626 nan 8.270 nan 0.000 0.224 76 L N 5.076 125.848 121.223 -0.753 0.000 2.369 76 L HA 0.149 4.489 4.340 -0.000 0.000 0.279 76 L C 1.084 177.800 176.870 -0.257 0.000 1.108 76 L CA -0.397 54.067 54.840 -0.627 0.000 0.852 76 L CB 0.805 42.460 42.059 -0.673 0.000 1.169 76 L HN 0.735 nan 8.230 nan 0.000 0.452 77 V N 4.251 124.078 119.914 -0.144 0.000 2.216 77 V HA -0.178 3.942 4.120 -0.000 0.000 0.243 77 V C 0.673 176.724 176.094 -0.072 0.000 1.044 77 V CA 1.536 63.789 62.300 -0.078 0.000 0.995 77 V CB -0.427 31.373 31.823 -0.038 0.000 0.633 77 V HN 0.787 nan 8.190 nan 0.000 0.446 78 E N 0.028 120.191 120.200 -0.062 0.000 2.141 78 E HA 0.441 4.791 4.350 -0.000 0.000 0.259 78 E C -0.478 176.091 176.600 -0.051 0.000 0.883 78 E CA -0.059 56.313 56.400 -0.047 0.000 0.744 78 E CB 1.729 31.413 29.700 -0.027 0.000 1.150 78 E HN 0.359 nan 8.360 nan 0.000 0.420 79 S N 1.687 117.353 115.700 -0.057 0.000 2.713 79 S HA 0.572 5.042 4.470 -0.000 0.000 0.277 79 S C 1.172 175.753 174.600 -0.032 0.000 1.168 79 S CA 0.394 58.563 58.200 -0.052 0.000 0.994 79 S CB 0.932 64.093 63.200 -0.066 0.000 1.054 79 S HN 0.827 nan 8.310 nan 0.000 0.555 80 G N 1.216 110.001 108.800 -0.025 0.000 2.212 80 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.267 80 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.267 80 G C -0.093 174.800 174.900 -0.011 0.000 1.002 80 G CA 1.167 46.257 45.100 -0.016 0.000 0.729 80 G HN 1.178 nan 8.290 nan 0.000 0.517 81 R N -3.556 116.938 120.500 -0.010 0.000 2.741 81 R HA 0.831 5.171 4.340 -0.000 0.000 0.274 81 R C 0.196 176.497 176.300 0.002 0.000 1.029 81 R CA -0.821 55.276 56.100 -0.004 0.000 0.880 81 R CB 0.003 30.300 30.300 -0.005 0.000 1.264 81 R HN -0.019 nan 8.270 nan 0.000 0.465 82 M N -0.473 119.131 119.600 0.007 0.000 2.429 82 M HA 0.219 4.699 4.480 -0.000 0.000 0.230 82 M C -0.370 175.942 176.300 0.021 0.000 1.469 82 M CA 0.424 55.734 55.300 0.017 0.000 1.097 82 M CB -0.631 31.980 32.600 0.019 0.000 1.490 82 M HN 0.722 nan 8.290 nan 0.000 0.556 83 D N 1.011 121.419 120.400 0.013 0.000 3.334 83 D HA -0.301 4.339 4.640 -0.000 0.000 0.173 83 D C 1.301 177.613 176.300 0.022 0.000 1.168 83 D CA 1.641 55.649 54.000 0.012 0.000 0.991 83 D CB -0.775 40.030 40.800 0.009 0.000 0.522 83 D HN 0.206 nan 8.370 nan 0.000 0.532 84 L N 1.381 122.618 121.223 0.024 0.000 2.051 84 L HA -0.218 4.122 4.340 -0.000 0.000 0.214 84 L C 2.662 179.574 176.870 0.071 0.000 1.076 84 L CA 2.088 56.950 54.840 0.036 0.000 0.758 84 L CB -1.050 41.028 42.059 0.031 0.000 0.890 84 L HN 0.414 nan 8.230 nan 0.000 0.433 85 V N 0.772 120.732 119.914 0.076 0.000 2.252 85 V HA -0.374 3.746 4.120 -0.000 0.000 0.255 85 V C 2.745 178.954 176.094 0.192 0.000 1.071 85 V CA 2.360 64.739 62.300 0.131 0.000 1.050 85 V CB -0.888 30.989 31.823 0.089 0.000 0.654 85 V HN 0.485 nan 8.190 nan 0.000 0.448 86 E N 0.354 120.607 120.200 0.088 0.000 2.038 86 E HA -0.254 4.096 4.350 -0.000 0.000 0.195 86 E C 2.225 178.802 176.600 -0.037 0.000 1.000 86 E CA 1.579 57.992 56.400 0.023 0.000 0.803 86 E CB -0.662 29.039 29.700 0.002 0.000 0.750 86 E HN 0.598 nan 8.360 nan 0.000 0.448 87 K N 1.597 121.993 120.400 -0.008 0.000 2.059 87 K HA -0.235 4.085 4.320 -0.000 0.000 0.212 87 K C 2.280 178.833 176.600 -0.078 0.000 1.050 87 K CA 1.821 58.086 56.287 -0.037 0.000 0.927 87 K CB -0.927 31.571 32.500 -0.004 0.000 0.714 87 K HN 0.295 nan 8.250 nan 0.000 0.447 88 Y N 1.655 121.941 120.300 -0.023 0.000 2.102 88 Y HA -0.275 4.275 4.550 -0.000 0.000 0.280 88 Y C 2.025 177.907 175.900 -0.029 0.000 1.178 88 Y CA 1.750 59.834 58.100 -0.027 0.000 1.146 88 Y CB -0.884 37.564 38.460 -0.021 0.000 0.968 88 Y HN 0.005 nan 8.280 nan 0.000 0.504 89 L N 1.127 121.593 121.223 -1.262 0.000 2.010 89 L HA -0.297 4.043 4.340 -0.000 0.000 0.219 89 L C 2.789 179.290 176.870 -0.615 0.000 1.077 89 L CA 2.621 56.770 54.840 -1.153 0.000 0.773 89 L CB -1.450 40.329 42.059 -0.466 0.000 0.892 89 L HN 0.652 nan 8.230 nan 0.000 0.436 90 I N -2.804 117.552 120.570 -0.358 0.000 2.143 90 I HA -0.379 3.791 4.170 -0.000 0.000 0.245 90 I C 2.640 178.615 176.117 -0.237 0.000 1.068 90 I CA 1.519 62.684 61.300 -0.225 0.000 1.326 90 I CB -0.508 37.404 38.000 -0.146 0.000 1.028 90 I HN 0.186 nan 8.210 nan 0.000 0.412 91 R N 0.745 121.093 120.500 -0.253 0.000 2.134 91 R HA -0.252 4.088 4.340 -0.000 0.000 0.248 91 R C 2.474 178.635 176.300 -0.231 0.000 1.143 91 R CA 2.373 58.359 56.100 -0.189 0.000 0.957 91 R CB -1.061 29.200 30.300 -0.065 0.000 0.867 91 R HN 0.584 nan 8.270 nan 0.000 0.441 92 R N 0.614 120.964 120.500 -0.251 0.000 2.057 92 R HA -0.121 4.219 4.340 -0.000 0.000 0.229 92 R C 2.343 178.561 176.300 -0.136 0.000 1.136 92 R CA 1.619 57.633 56.100 -0.144 0.000 0.952 92 R CB -0.250 30.024 30.300 -0.043 0.000 0.848 92 R HN 0.267 nan 8.270 nan 0.000 0.430 93 Q N 0.903 120.625 119.800 -0.129 0.000 2.325 93 Q HA -0.216 4.124 4.340 -0.000 0.000 0.211 93 Q C -0.181 175.767 176.000 -0.087 0.000 0.988 93 Q CA 1.358 57.118 55.803 -0.071 0.000 0.887 93 Q CB -0.244 28.449 28.738 -0.074 0.000 0.915 93 Q HN 0.143 nan 8.270 nan 0.000 0.440 94 N N -0.810 117.772 118.700 -0.197 0.000 2.452 94 N HA -0.067 4.673 4.740 -0.000 0.000 0.266 94 N C -0.969 174.301 175.510 -0.400 0.000 1.209 94 N CA 0.646 53.542 53.050 -0.256 0.000 0.929 94 N CB 0.321 38.624 38.487 -0.306 0.000 1.063 94 N HN 0.294 nan 8.380 nan 0.000 0.472 95 Y N 0.627 120.920 120.300 -0.011 0.000 2.737 95 Y HA -0.191 4.359 4.550 0.000 0.000 0.327 95 Y C 1.485 177.381 175.900 -0.005 0.000 0.872 95 Y CA 0.808 58.905 58.100 -0.006 0.000 0.907 95 Y CB -1.233 37.226 38.460 -0.001 0.000 1.354 95 Y HN 0.651 nan 8.280 nan 0.000 0.537 96 Q N 0.653 120.551 119.800 0.163 0.000 2.411 96 Q HA -0.422 3.918 4.340 -0.000 0.000 0.405 96 Q C 1.249 177.289 176.000 0.068 0.000 1.468 96 Q CA 3.470 59.325 55.803 0.085 0.000 0.922 96 Q CB -1.888 26.881 28.738 0.051 0.000 1.563 96 Q HN 0.591 nan 8.270 nan 0.000 0.945 97 S N 0.131 115.866 115.700 0.059 0.000 3.056 97 S HA 0.349 4.819 4.470 -0.000 0.000 0.255 97 S C 0.795 175.416 174.600 0.034 0.000 1.079 97 S CA 0.269 58.490 58.200 0.035 0.000 0.810 97 S CB 0.167 63.381 63.200 0.023 0.000 0.810 97 S HN 0.617 nan 8.310 nan 0.000 0.477 98 L N 2.676 123.928 121.223 0.048 0.000 4.060 98 L HA -0.236 4.104 4.340 -0.000 0.000 0.467 98 L C 0.760 177.643 176.870 0.022 0.000 1.157 98 L CA 0.255 55.123 54.840 0.046 0.000 0.719 98 L CB -1.974 40.136 42.059 0.085 0.000 1.606 98 L HN 0.360 nan 8.230 nan 0.000 0.822 99 S N -0.041 115.667 115.700 0.014 0.000 3.200 99 S HA 0.261 4.731 4.470 -0.000 0.000 0.173 99 S C 1.122 175.725 174.600 0.005 0.000 0.768 99 S CA 0.206 58.408 58.200 0.005 0.000 1.018 99 S CB 0.317 63.518 63.200 0.001 0.000 0.769 99 S HN 0.572 nan 8.310 nan 0.000 0.736 100 K N 0.870 121.272 120.400 0.004 0.000 2.438 100 K HA 0.442 4.762 4.320 -0.000 0.000 0.205 100 K C 0.649 177.251 176.600 0.004 0.000 1.033 100 K CA -0.021 56.268 56.287 0.003 0.000 1.089 100 K CB 0.418 32.919 32.500 0.001 0.000 0.857 100 K HN 0.099 nan 8.250 nan 0.000 0.522 101 R N -0.818 119.686 120.500 0.006 0.000 2.956 101 R HA 0.578 4.918 4.340 -0.000 0.000 0.106 101 R C -0.042 176.262 176.300 0.007 0.000 0.710 101 R CA -0.667 55.436 56.100 0.005 0.000 0.468 101 R CB 0.006 30.309 30.300 0.005 0.000 0.593 101 R HN 0.153 nan 8.270 nan 0.000 0.339 102 G N -1.190 107.614 108.800 0.007 0.000 3.211 102 G HA2 0.606 4.566 3.960 -0.000 0.000 0.262 102 G HA3 0.606 4.566 3.960 -0.000 0.000 0.262 102 G C -0.758 174.148 174.900 0.010 0.000 1.352 102 G CA -0.039 45.066 45.100 0.008 0.000 1.004 102 G HN 0.561 nan 8.290 nan 0.000 0.559 103 G N -1.149 107.656 108.800 0.009 0.000 3.321 103 G HA2 0.548 4.508 3.960 -0.000 0.000 0.169 103 G HA3 0.548 4.508 3.960 -0.000 0.000 0.169 103 G C -0.820 174.083 174.900 0.005 0.000 1.153 103 G CA -0.162 44.944 45.100 0.010 0.000 1.007 103 G HN 0.630 nan 8.290 nan 0.000 0.668 104 K N -0.941 119.460 120.400 0.003 0.000 2.082 104 K HA 0.898 5.218 4.320 -0.000 0.000 0.246 104 K C -0.030 176.566 176.600 -0.007 0.000 1.061 104 K CA 0.093 56.379 56.287 -0.003 0.000 0.952 104 K CB 1.208 33.706 32.500 -0.004 0.000 1.513 104 K HN 0.738 nan 8.250 nan 0.000 0.631 105 A N 0.000 122.813 122.820 -0.011 0.000 2.254 105 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 105 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 105 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 105 A HN 0.000 nan 8.150 nan 0.000 0.486