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 3kno_1_S DATA FIRST_RESID 11 DATA SEQUENCE KFRVRNRIKR TGRLRLSVFR SLKHIYAQII DDEKGVTLVS ASSLALKLKG DATA SEQUENCE NKTEVARQVG RALAEKALAL GIKQVAFDRG PYKYHGRVKA LAEGAREGG 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 11 K HA 0.000 nan 4.320 nan 0.000 0.191 11 K C 0.000 176.621 176.600 0.036 0.000 0.988 11 K CA 0.000 56.281 56.287 -0.011 0.000 0.838 11 K CB 0.000 32.461 32.500 -0.065 0.000 1.064 12 F N 1.924 121.892 119.950 0.029 0.000 2.502 12 F HA 0.258 4.785 4.527 0.000 0.000 0.361 12 F C 1.127 176.951 175.800 0.041 0.000 1.157 12 F CA -0.545 57.476 58.000 0.036 0.000 1.096 12 F CB 0.395 39.419 39.000 0.039 0.000 1.141 12 F HN 0.538 nan 8.300 nan 0.000 0.579 13 R N 2.970 123.543 120.500 0.122 0.000 2.185 13 R HA -0.122 4.218 4.340 0.000 0.000 0.247 13 R C 1.110 177.457 176.300 0.078 0.000 1.159 13 R CA 1.533 57.662 56.100 0.049 0.000 0.988 13 R CB -0.429 29.913 30.300 0.070 0.000 0.871 13 R HN 0.804 nan 8.270 nan 0.000 0.458 14 V N -1.979 118.095 119.914 0.266 0.000 0.689 14 V HA -0.509 3.611 4.120 0.000 0.000 0.092 14 V C 0.518 176.703 176.094 0.151 0.000 0.796 14 V CA 1.551 64.017 62.300 0.277 0.000 3.102 14 V CB -0.818 31.110 31.823 0.175 0.000 0.199 14 V HN 0.512 nan 8.190 nan 0.000 0.110 15 R N -0.593 119.958 120.500 0.084 0.000 3.913 15 R HA -0.254 4.086 4.340 0.000 0.000 0.308 15 R C 0.569 176.894 176.300 0.042 0.000 1.225 15 R CA 1.386 57.513 56.100 0.045 0.000 0.869 15 R CB -2.887 27.435 30.300 0.037 0.000 1.266 15 R HN 0.942 nan 8.270 nan 0.000 0.534 16 N N 0.879 119.611 118.700 0.053 0.000 2.626 16 N HA -0.080 4.660 4.740 0.000 0.000 0.193 16 N C 1.264 176.714 175.510 -0.099 0.000 1.213 16 N CA 1.089 54.152 53.050 0.021 0.000 0.914 16 N CB 0.120 38.645 38.487 0.064 0.000 0.994 16 N HN 0.639 nan 8.380 nan 0.000 0.447 17 R N -0.966 119.503 120.500 -0.052 0.000 3.066 17 R HA 0.438 4.778 4.340 0.000 0.000 0.143 17 R C 0.354 176.641 176.300 -0.021 0.000 1.187 17 R CA -0.597 55.469 56.100 -0.056 0.000 0.722 17 R CB 0.357 30.628 30.300 -0.050 0.000 1.366 17 R HN -0.203 nan 8.270 nan 0.000 0.421 18 I N -0.901 119.659 120.570 -0.017 0.000 4.014 18 I HA -0.330 3.840 4.170 0.000 0.000 0.127 18 I C 0.755 176.867 176.117 -0.008 0.000 0.414 18 I CA 1.828 63.123 61.300 -0.009 0.000 1.230 18 I CB -1.376 36.624 38.000 -0.001 0.000 1.086 18 I HN 0.842 nan 8.210 nan 0.000 0.197 19 K N 2.611 123.005 120.400 -0.009 0.000 3.006 19 K HA 0.047 4.367 4.320 0.000 0.000 0.265 19 K C -0.033 176.561 176.600 -0.010 0.000 1.279 19 K CA -0.002 56.281 56.287 -0.006 0.000 1.229 19 K CB 0.111 32.609 32.500 -0.003 0.000 1.555 19 K HN 0.074 nan 8.250 nan 0.000 0.300 20 R N 1.268 121.761 120.500 -0.010 0.000 2.310 20 R HA 0.114 4.454 4.340 0.000 0.000 0.316 20 R C 0.473 176.769 176.300 -0.007 0.000 1.004 20 R CA -0.239 55.854 56.100 -0.011 0.000 0.900 20 R CB 1.259 31.549 30.300 -0.016 0.000 1.152 20 R HN 0.431 nan 8.270 nan 0.000 0.513 21 T N -3.119 111.433 114.554 -0.004 0.000 2.980 21 T HA 0.060 4.410 4.350 0.000 0.000 0.252 21 T C 1.397 176.096 174.700 -0.001 0.000 0.962 21 T CA 0.438 62.537 62.100 -0.003 0.000 0.932 21 T CB 0.412 69.279 68.868 -0.001 0.000 1.188 21 T HN 0.439 nan 8.240 nan 0.000 0.500 22 G N 2.225 111.025 108.800 0.001 0.000 3.186 22 G HA2 0.242 4.202 3.960 0.000 0.000 0.214 22 G HA3 0.242 4.202 3.960 0.000 0.000 0.214 22 G C 0.291 175.192 174.900 0.003 0.000 1.222 22 G CA -0.590 44.512 45.100 0.003 0.000 0.921 22 G HN 0.618 nan 8.290 nan 0.000 0.504 23 R N -1.928 118.571 120.500 -0.001 0.000 3.156 23 R HA -0.179 4.161 4.340 0.000 0.000 0.569 23 R C -0.220 176.078 176.300 -0.003 0.000 0.963 23 R CA 0.288 56.386 56.100 -0.003 0.000 1.718 23 R CB -0.529 29.770 30.300 -0.002 0.000 1.656 23 R HN 0.266 nan 8.270 nan 0.000 0.549 24 L N -0.485 120.733 121.223 -0.008 0.000 3.092 24 L HA -0.231 4.109 4.340 0.000 0.000 0.617 24 L C -0.018 176.842 176.870 -0.018 0.000 1.006 24 L CA 1.351 56.184 54.840 -0.011 0.000 1.302 24 L CB -1.109 40.948 42.059 -0.004 0.000 1.573 24 L HN 0.684 nan 8.230 nan 0.000 0.771 25 R N 3.730 124.210 120.500 -0.033 0.000 2.265 25 R HA 0.533 4.873 4.340 0.000 0.000 0.319 25 R C 0.771 177.017 176.300 -0.090 0.000 1.006 25 R CA -0.646 55.421 56.100 -0.056 0.000 0.880 25 R CB 1.401 31.667 30.300 -0.056 0.000 1.077 25 R HN 0.498 nan 8.270 nan 0.000 0.454 26 L N 2.594 123.726 121.223 -0.151 0.000 2.998 26 L HA 0.147 4.487 4.340 0.000 0.000 0.234 26 L C 0.000 176.644 176.870 -0.376 0.000 1.350 26 L CA -0.126 54.569 54.840 -0.240 0.000 1.202 26 L CB 0.237 42.128 42.059 -0.280 0.000 1.583 26 L HN 0.679 nan 8.230 nan 0.000 0.456 27 S N 0.153 115.726 115.700 -0.212 0.000 2.626 27 S HA 0.101 4.571 4.470 0.000 0.000 0.303 27 S C 0.068 174.592 174.600 -0.126 0.000 1.256 27 S CA -0.375 57.731 58.200 -0.158 0.000 1.069 27 S CB 0.218 63.378 63.200 -0.066 0.000 0.807 27 S HN 0.268 nan 8.310 nan 0.000 0.500 28 V N 5.568 125.417 119.914 -0.107 0.000 2.966 28 V HA 0.614 4.734 4.120 0.000 0.000 0.317 28 V C -0.256 175.942 176.094 0.174 0.000 1.070 28 V CA -0.680 61.626 62.300 0.010 0.000 1.008 28 V CB 1.546 33.379 31.823 0.018 0.000 1.070 28 V HN 0.874 nan 8.190 nan 0.000 0.457 29 F N 2.988 122.928 119.950 -0.017 0.000 2.577 29 F HA 0.503 5.030 4.527 0.000 0.000 0.359 29 F C 0.100 175.805 175.800 -0.157 0.000 1.535 29 F CA -1.026 56.930 58.000 -0.074 0.000 1.093 29 F CB 0.186 39.127 39.000 -0.098 0.000 1.613 29 F HN 0.503 nan 8.300 nan 0.000 0.558 30 R N 2.010 122.335 120.500 -0.292 0.000 2.638 30 R HA 0.392 4.732 4.340 0.000 0.000 0.268 30 R C -0.743 175.249 176.300 -0.513 0.000 1.006 30 R CA 0.721 56.649 56.100 -0.286 0.000 1.088 30 R CB 0.610 30.828 30.300 -0.136 0.000 0.950 30 R HN 0.379 nan 8.270 nan 0.000 0.419 31 S N 2.973 118.483 115.700 -0.317 0.000 2.564 31 S HA 0.349 4.819 4.470 0.000 0.000 0.274 31 S C 0.994 175.507 174.600 -0.144 0.000 1.124 31 S CA -0.860 57.193 58.200 -0.247 0.000 0.869 31 S CB 0.921 64.078 63.200 -0.071 0.000 1.105 31 S HN 0.647 nan 8.310 nan 0.000 0.472 32 L N 2.103 123.226 121.223 -0.166 0.000 2.030 32 L HA -0.143 4.197 4.340 0.000 0.000 0.222 32 L C 1.550 178.294 176.870 -0.211 0.000 1.082 32 L CA 1.351 56.096 54.840 -0.158 0.000 0.785 32 L CB -0.280 41.700 42.059 -0.132 0.000 0.895 32 L HN 0.503 nan 8.230 nan 0.000 0.439 33 K N -0.539 119.608 120.400 -0.420 0.000 2.570 33 K HA 0.193 4.513 4.320 0.000 0.000 0.210 33 K C -0.844 175.443 176.600 -0.521 0.000 1.048 33 K CA 0.061 56.060 56.287 -0.480 0.000 1.167 33 K CB -0.228 31.993 32.500 -0.466 0.000 0.892 33 K HN 0.590 nan 8.250 nan 0.000 0.480 34 H N -2.524 116.547 119.070 0.002 0.000 2.939 34 H HA 0.397 4.953 4.556 0.000 0.000 0.247 34 H C -1.161 174.160 175.328 -0.011 0.000 1.515 34 H CA -1.088 54.998 56.048 0.064 0.000 1.181 34 H CB 0.890 30.803 29.762 0.252 0.000 1.833 34 H HN -0.075 nan 8.280 nan 0.000 0.677 35 I N 0.496 121.235 120.570 0.283 0.000 2.758 35 I HA 0.366 4.536 4.170 0.000 0.000 0.283 35 I C -1.968 174.376 176.117 0.378 0.000 1.566 35 I CA -0.637 60.736 61.300 0.121 0.000 1.084 35 I CB 0.768 38.826 38.000 0.097 0.000 1.469 35 I HN 0.519 nan 8.210 nan 0.000 0.422 36 Y N 5.514 125.876 120.300 0.104 0.000 2.567 36 Y HA 0.924 5.474 4.550 0.000 0.000 0.333 36 Y C 0.321 176.268 175.900 0.079 0.000 1.106 36 Y CA -1.776 56.378 58.100 0.091 0.000 1.157 36 Y CB 1.672 40.205 38.460 0.120 0.000 1.277 36 Y HN 0.633 nan 8.280 nan 0.000 0.490 37 A N 1.202 124.145 122.820 0.205 0.000 2.540 37 A HA 0.729 5.049 4.320 0.000 0.000 0.297 37 A C -1.451 176.154 177.584 0.035 0.000 1.056 37 A CA -0.800 51.290 52.037 0.088 0.000 0.700 37 A CB 1.620 20.654 19.000 0.056 0.000 1.280 37 A HN 0.737 nan 8.150 nan 0.000 0.398 38 Q N 1.203 121.002 119.800 -0.003 0.000 2.379 38 Q HA 0.513 4.853 4.340 0.000 0.000 0.278 38 Q C -1.350 174.627 176.000 -0.039 0.000 1.068 38 Q CA -0.883 54.909 55.803 -0.019 0.000 0.816 38 Q CB 2.604 31.330 28.738 -0.020 0.000 1.387 38 Q HN 0.582 nan 8.270 nan 0.000 0.413 39 I N 4.005 124.557 120.570 -0.030 0.000 2.412 39 I HA 0.303 4.473 4.170 0.000 0.000 0.279 39 I C -0.007 176.094 176.117 -0.027 0.000 1.063 39 I CA -0.238 61.044 61.300 -0.030 0.000 1.193 39 I CB 0.061 38.050 38.000 -0.018 0.000 1.370 39 I HN 0.554 nan 8.210 nan 0.000 0.479 40 I N 1.479 122.030 120.570 -0.031 0.000 2.677 40 I HA 0.523 4.693 4.170 0.000 0.000 0.305 40 I C -0.030 176.074 176.117 -0.023 0.000 0.988 40 I CA -0.637 60.646 61.300 -0.027 0.000 1.260 40 I CB 1.490 39.471 38.000 -0.031 0.000 1.410 40 I HN 0.287 nan 8.210 nan 0.000 0.523 41 D N 2.791 123.179 120.400 -0.020 0.000 2.434 41 D HA 0.287 4.927 4.640 0.000 0.000 0.275 41 D C -0.727 175.563 176.300 -0.016 0.000 1.172 41 D CA -0.416 53.574 54.000 -0.016 0.000 0.916 41 D CB 0.421 41.213 40.800 -0.013 0.000 1.041 41 D HN 0.499 nan 8.370 nan 0.000 0.501 42 D N 1.611 122.001 120.400 -0.017 0.000 2.362 42 D HA 0.146 4.786 4.640 0.000 0.000 0.238 42 D C 0.748 177.040 176.300 -0.013 0.000 1.212 42 D CA 0.337 54.327 54.000 -0.016 0.000 0.902 42 D CB 0.502 41.292 40.800 -0.017 0.000 1.180 42 D HN 0.262 nan 8.370 nan 0.000 0.445 43 E N -0.872 119.321 120.200 -0.012 0.000 4.217 43 E HA -0.202 4.148 4.350 0.000 0.000 0.365 43 E C 0.679 177.273 176.600 -0.010 0.000 0.647 43 E CA 0.922 57.316 56.400 -0.010 0.000 1.399 43 E CB -0.650 29.045 29.700 -0.009 0.000 1.766 43 E HN 0.399 nan 8.360 nan 0.000 0.394 44 K N -1.206 119.187 120.400 -0.012 0.000 2.665 44 K HA 0.303 4.623 4.320 0.000 0.000 0.197 44 K C 0.971 177.563 176.600 -0.014 0.000 1.463 44 K CA 1.765 58.045 56.287 -0.012 0.000 1.107 44 K CB 0.608 33.102 32.500 -0.011 0.000 1.584 44 K HN 0.222 nan 8.250 nan 0.000 0.558 45 G N 0.524 109.314 108.800 -0.016 0.000 2.157 45 G HA2 -0.182 3.778 3.960 0.000 0.000 0.239 45 G HA3 -0.182 3.778 3.960 0.000 0.000 0.239 45 G C -0.350 174.538 174.900 -0.020 0.000 0.982 45 G CA 0.320 45.409 45.100 -0.018 0.000 0.650 45 G HN 0.142 nan 8.290 nan 0.000 0.527 46 V N 0.541 120.443 119.914 -0.019 0.000 2.815 46 V HA 0.757 4.877 4.120 0.000 0.000 0.314 46 V C 0.706 176.787 176.094 -0.022 0.000 1.064 46 V CA -0.231 62.057 62.300 -0.020 0.000 0.952 46 V CB 1.947 33.759 31.823 -0.018 0.000 1.020 46 V HN 0.267 nan 8.190 nan 0.000 0.439 47 T N 3.228 117.768 114.554 -0.024 0.000 2.922 47 T HA 0.529 4.879 4.350 0.000 0.000 0.285 47 T C 0.174 174.861 174.700 -0.021 0.000 1.005 47 T CA -0.098 61.988 62.100 -0.024 0.000 1.061 47 T CB 1.683 70.534 68.868 -0.029 0.000 1.007 47 T HN 0.337 nan 8.240 nan 0.000 0.502 48 L N 1.851 123.063 121.223 -0.019 0.000 2.675 48 L HA 0.446 4.786 4.340 0.000 0.000 0.190 48 L C 0.521 177.382 176.870 -0.014 0.000 1.372 48 L CA 0.222 55.053 54.840 -0.015 0.000 2.736 48 L CB -0.207 41.845 42.059 -0.011 0.000 2.582 48 L HN 0.412 nan 8.230 nan 0.000 1.043 49 V N 0.306 120.213 119.914 -0.011 0.000 3.287 49 V HA 0.384 4.504 4.120 0.000 0.000 0.306 49 V C -0.193 175.893 176.094 -0.013 0.000 1.103 49 V CA 0.184 62.479 62.300 -0.009 0.000 1.159 49 V CB 0.738 32.560 31.823 -0.003 0.000 1.036 49 V HN 0.695 nan 8.190 nan 0.000 0.487 50 S N 0.606 116.299 115.700 -0.013 0.000 2.570 50 S HA 0.766 5.236 4.470 0.000 0.000 0.286 50 S C -0.930 173.660 174.600 -0.016 0.000 1.143 50 S CA -0.178 58.011 58.200 -0.017 0.000 0.921 50 S CB 1.375 64.558 63.200 -0.029 0.000 1.108 50 S HN 1.669 nan 8.310 nan 0.000 0.456 51 A N 1.372 124.188 122.820 -0.008 0.000 2.459 51 A HA 0.892 5.212 4.320 0.000 0.000 0.296 51 A C -0.464 177.120 177.584 -0.000 0.000 1.039 51 A CA -0.556 51.478 52.037 -0.005 0.000 0.698 51 A CB 1.808 20.817 19.000 0.015 0.000 1.261 51 A HN 1.352 nan 8.150 nan 0.000 0.405 52 S N 1.128 116.803 115.700 -0.041 0.000 2.503 52 S HA 0.596 5.066 4.470 0.000 0.000 0.301 52 S C 1.178 175.779 174.600 0.002 0.000 1.087 52 S CA 0.259 58.414 58.200 -0.075 0.000 1.042 52 S CB 1.748 64.751 63.200 -0.329 0.000 1.043 52 S HN 1.385 nan 8.310 nan 0.000 0.489 53 S N 3.955 119.724 115.700 0.115 0.000 2.396 53 S HA -0.019 4.451 4.470 0.000 0.000 0.204 53 S C 1.870 176.535 174.600 0.109 0.000 1.060 53 S CA 0.758 59.040 58.200 0.137 0.000 1.098 53 S CB -0.793 62.538 63.200 0.217 0.000 1.022 53 S HN 0.728 nan 8.310 nan 0.000 0.413 54 L N 1.608 122.944 121.223 0.188 0.000 2.197 54 L HA -0.140 4.200 4.340 0.000 0.000 0.215 54 L C 2.680 179.590 176.870 0.067 0.000 1.095 54 L CA 1.826 56.766 54.840 0.167 0.000 0.764 54 L CB -1.759 40.497 42.059 0.329 0.000 0.897 54 L HN 0.605 nan 8.230 nan 0.000 0.436 55 A N -1.323 121.488 122.820 -0.015 0.000 2.239 55 A HA -0.032 4.288 4.320 0.000 0.000 0.209 55 A C 1.784 179.349 177.584 -0.030 0.000 1.171 55 A CA 0.577 52.577 52.037 -0.062 0.000 0.768 55 A CB -0.196 18.704 19.000 -0.166 0.000 0.790 55 A HN 0.422 nan 8.150 nan 0.000 0.478 56 L N -2.189 119.033 121.223 -0.001 0.000 3.347 56 L HA 0.245 4.585 4.340 0.000 0.000 0.306 56 L C 0.493 177.374 176.870 0.019 0.000 1.301 56 L CA -0.055 54.788 54.840 0.005 0.000 0.985 56 L CB -0.176 41.886 42.059 0.005 0.000 1.400 56 L HN 0.435 nan 8.230 nan 0.000 0.601 57 K N -0.917 119.499 120.400 0.026 0.000 8.366 57 K HA -0.273 4.048 4.320 0.000 0.000 0.372 57 K C -0.330 176.294 176.600 0.039 0.000 0.837 57 K CA 1.502 57.807 56.287 0.030 0.000 1.334 57 K CB -0.805 31.708 32.500 0.021 0.000 0.741 57 K HN 0.046 nan 8.250 nan 0.000 0.960 58 L N 0.841 122.084 121.223 0.033 0.000 0.722 58 L HA -0.273 4.067 4.340 0.000 0.000 0.359 58 L C 1.106 177.995 176.870 0.032 0.000 1.004 58 L CA 1.724 56.586 54.840 0.035 0.000 1.220 58 L CB -0.666 41.422 42.059 0.048 0.000 0.106 58 L HN 0.556 nan 8.230 nan 0.000 0.138 59 K N 2.562 122.976 120.400 0.023 0.000 2.582 59 K HA 0.056 4.376 4.320 0.000 0.000 0.222 59 K C 1.117 177.727 176.600 0.017 0.000 0.675 59 K CA 1.563 57.861 56.287 0.017 0.000 0.858 59 K CB -0.362 32.145 32.500 0.012 0.000 0.289 59 K HN 0.980 nan 8.250 nan 0.000 1.046 60 G N -0.535 108.272 108.800 0.011 0.000 4.406 60 G HA2 -0.066 3.894 3.960 0.000 0.000 0.212 60 G HA3 -0.066 3.894 3.960 0.000 0.000 0.212 60 G C -0.244 174.655 174.900 -0.002 0.000 0.941 60 G CA -0.412 44.692 45.100 0.006 0.000 0.821 60 G HN 0.388 nan 8.290 nan 0.000 0.429 61 N N 1.605 120.305 118.700 -0.001 0.000 2.378 61 N HA 0.087 4.827 4.740 0.000 0.000 0.243 61 N C 1.501 177.005 175.510 -0.010 0.000 1.137 61 N CA 0.212 53.257 53.050 -0.008 0.000 0.862 61 N CB -0.169 38.313 38.487 -0.008 0.000 1.116 61 N HN 0.343 nan 8.380 nan 0.000 0.499 62 K N -1.058 119.339 120.400 -0.006 0.000 3.507 62 K HA -0.362 3.958 4.320 0.000 0.000 0.224 62 K C 1.605 178.199 176.600 -0.010 0.000 0.801 62 K CA 2.904 59.187 56.287 -0.006 0.000 0.944 62 K CB -1.510 30.977 32.500 -0.021 0.000 1.578 62 K HN 0.505 nan 8.250 nan 0.000 0.617 63 T N -0.396 114.143 114.554 -0.025 0.000 2.612 63 T HA -0.182 4.168 4.350 0.000 0.000 0.259 63 T C 1.830 176.514 174.700 -0.026 0.000 1.065 63 T CA 1.486 63.563 62.100 -0.039 0.000 1.167 63 T CB -0.595 68.237 68.868 -0.060 0.000 0.863 63 T HN 0.624 nan 8.240 nan 0.000 0.407 64 E N 1.504 121.691 120.200 -0.021 0.000 2.396 64 E HA -0.098 4.252 4.350 0.000 0.000 0.200 64 E C 2.002 178.603 176.600 0.002 0.000 1.023 64 E CA 0.939 57.332 56.400 -0.012 0.000 0.857 64 E CB -0.668 29.026 29.700 -0.011 0.000 0.775 64 E HN 0.458 nan 8.360 nan 0.000 0.525 65 V N 1.507 121.426 119.914 0.008 0.000 2.407 65 V HA -0.171 3.949 4.120 0.000 0.000 0.245 65 V C 2.603 178.719 176.094 0.037 0.000 1.041 65 V CA 1.628 63.943 62.300 0.025 0.000 1.040 65 V CB -0.562 31.280 31.823 0.032 0.000 0.671 65 V HN 0.488 nan 8.190 nan 0.000 0.455 66 A N 0.088 122.928 122.820 0.034 0.000 1.902 66 A HA -0.215 4.105 4.320 0.000 0.000 0.217 66 A C 2.365 179.979 177.584 0.051 0.000 1.181 66 A CA 1.643 53.711 52.037 0.051 0.000 0.623 66 A CB -0.515 18.511 19.000 0.042 0.000 0.818 66 A HN 0.473 nan 8.150 nan 0.000 0.443 67 R N -0.544 119.974 120.500 0.029 0.000 2.127 67 R HA -0.171 4.169 4.340 0.000 0.000 0.238 67 R C 2.400 178.722 176.300 0.037 0.000 1.134 67 R CA 1.677 57.795 56.100 0.029 0.000 0.975 67 R CB -0.289 30.017 30.300 0.010 0.000 0.865 67 R HN 0.715 nan 8.270 nan 0.000 0.447 68 Q N -0.123 119.698 119.800 0.034 0.000 2.020 68 Q HA -0.081 4.259 4.340 0.000 0.000 0.198 68 Q C 2.226 178.252 176.000 0.044 0.000 0.974 68 Q CA 1.193 57.017 55.803 0.034 0.000 0.829 68 Q CB -0.234 28.522 28.738 0.030 0.000 0.894 68 Q HN 0.159 nan 8.270 nan 0.000 0.433 69 V N 1.040 120.987 119.914 0.055 0.000 2.568 69 V HA -0.186 3.934 4.120 0.000 0.000 0.253 69 V C 1.809 177.943 176.094 0.068 0.000 1.072 69 V CA 2.200 64.539 62.300 0.064 0.000 1.084 69 V CB -0.704 31.172 31.823 0.088 0.000 0.676 69 V HN 0.500 nan 8.190 nan 0.000 0.469 70 G N -0.320 108.524 108.800 0.074 0.000 2.454 70 G HA2 -0.203 3.757 3.960 0.000 0.000 0.214 70 G HA3 -0.203 3.757 3.960 0.000 0.000 0.214 70 G C 1.545 176.484 174.900 0.065 0.000 1.217 70 G CA 0.625 45.776 45.100 0.086 0.000 0.799 70 G HN 0.471 nan 8.290 nan 0.000 0.538 71 R N 0.751 121.284 120.500 0.055 0.000 2.174 71 R HA -0.167 4.173 4.340 0.000 0.000 0.253 71 R C 2.805 179.126 176.300 0.036 0.000 1.165 71 R CA 1.372 57.498 56.100 0.042 0.000 0.984 71 R CB -0.358 29.962 30.300 0.033 0.000 0.873 71 R HN 0.381 nan 8.270 nan 0.000 0.456 72 A N 0.867 123.708 122.820 0.036 0.000 1.854 72 A HA -0.070 4.250 4.320 0.000 0.000 0.214 72 A C 2.106 179.705 177.584 0.026 0.000 1.192 72 A CA 0.791 52.845 52.037 0.027 0.000 0.611 72 A CB -0.493 18.523 19.000 0.026 0.000 0.832 72 A HN 0.290 nan 8.150 nan 0.000 0.442 73 L N -0.728 120.516 121.223 0.034 0.000 2.265 73 L HA -0.166 4.174 4.340 0.000 0.000 0.215 73 L C 2.752 179.641 176.870 0.031 0.000 1.117 73 L CA 1.038 55.896 54.840 0.030 0.000 0.782 73 L CB -0.346 41.735 42.059 0.037 0.000 0.914 73 L HN 0.469 nan 8.230 nan 0.000 0.441 74 A N 0.030 122.873 122.820 0.038 0.000 1.832 74 A HA -0.222 4.098 4.320 0.000 0.000 0.214 74 A C 2.005 179.605 177.584 0.027 0.000 1.200 74 A CA 1.565 53.624 52.037 0.038 0.000 0.610 74 A CB -0.548 18.478 19.000 0.043 0.000 0.842 74 A HN 0.474 nan 8.150 nan 0.000 0.444 75 E N 0.020 120.234 120.200 0.023 0.000 2.023 75 E HA -0.224 4.126 4.350 0.000 0.000 0.196 75 E C 2.003 178.611 176.600 0.014 0.000 1.003 75 E CA 1.545 57.955 56.400 0.017 0.000 0.809 75 E CB -0.273 29.436 29.700 0.015 0.000 0.755 75 E HN 0.515 nan 8.360 nan 0.000 0.449 76 K N 0.388 120.795 120.400 0.012 0.000 2.293 76 K HA -0.211 4.109 4.320 0.000 0.000 0.204 76 K C 1.926 178.530 176.600 0.007 0.000 1.045 76 K CA 0.996 57.288 56.287 0.007 0.000 0.933 76 K CB -0.140 32.363 32.500 0.005 0.000 0.736 76 K HN 0.113 nan 8.250 nan 0.000 0.463 77 A N 1.495 124.322 122.820 0.011 0.000 1.832 77 A HA -0.053 4.267 4.320 0.000 0.000 0.214 77 A C 2.036 179.626 177.584 0.010 0.000 1.242 77 A CA 0.654 52.698 52.037 0.011 0.000 0.603 77 A CB -0.721 18.290 19.000 0.017 0.000 0.902 77 A HN 0.129 nan 8.150 nan 0.000 0.455 78 L N -0.212 121.019 121.223 0.013 0.000 2.151 78 L HA -0.328 4.012 4.340 0.000 0.000 0.215 78 L C 2.977 179.852 176.870 0.008 0.000 1.084 78 L CA 1.327 56.174 54.840 0.012 0.000 0.764 78 L CB -1.281 40.786 42.059 0.013 0.000 0.891 78 L HN 0.495 nan 8.230 nan 0.000 0.435 79 A N 1.067 123.891 122.820 0.007 0.000 1.870 79 A HA -0.268 4.052 4.320 0.000 0.000 0.219 79 A C 2.164 179.750 177.584 0.003 0.000 1.224 79 A CA 2.416 54.456 52.037 0.005 0.000 0.650 79 A CB -0.923 18.079 19.000 0.003 0.000 0.836 79 A HN 0.315 nan 8.150 nan 0.000 0.454 80 L N -1.449 119.776 121.223 0.002 0.000 2.012 80 L HA 0.116 4.456 4.340 0.000 0.000 0.210 80 L C 1.510 178.381 176.870 0.002 0.000 1.073 80 L CA 1.814 56.654 54.840 0.001 0.000 0.748 80 L CB -1.020 41.038 42.059 -0.001 0.000 0.891 80 L HN 0.904 nan 8.230 nan 0.000 0.431 81 G N -0.575 108.227 108.800 0.003 0.000 2.244 81 G HA2 0.114 4.074 3.960 0.000 0.000 0.236 81 G HA3 0.114 4.074 3.960 0.000 0.000 0.236 81 G C -0.635 174.269 174.900 0.005 0.000 1.632 81 G CA -0.789 44.314 45.100 0.005 0.000 1.231 81 G HN -0.046 nan 8.290 nan 0.000 0.635 82 I N 0.165 120.740 120.570 0.008 0.000 3.457 82 I HA 0.748 4.918 4.170 0.000 0.000 0.307 82 I C 0.819 176.944 176.117 0.014 0.000 1.138 82 I CA -1.005 60.301 61.300 0.010 0.000 0.974 82 I CB 1.978 39.984 38.000 0.010 0.000 1.324 82 I HN 0.532 nan 8.210 nan 0.000 0.485 83 K N 0.359 120.769 120.400 0.017 0.000 1.424 83 K HA -0.001 4.319 4.320 0.000 0.000 0.093 83 K C -0.478 176.136 176.600 0.024 0.000 2.275 83 K CA 0.041 56.340 56.287 0.021 0.000 1.003 83 K CB 0.541 33.051 32.500 0.017 0.000 2.490 83 K HN 0.630 nan 8.250 nan 0.000 0.346 84 Q N 1.992 121.804 119.800 0.020 0.000 2.327 84 Q HA 0.544 4.884 4.340 0.000 0.000 0.270 84 Q C -0.872 175.141 176.000 0.021 0.000 1.022 84 Q CA -0.520 55.296 55.803 0.022 0.000 0.773 84 Q CB 1.894 30.642 28.738 0.016 0.000 1.251 84 Q HN 0.191 nan 8.270 nan 0.000 0.457 85 V N -0.289 119.644 119.914 0.031 0.000 3.112 85 V HA 1.047 5.167 4.120 0.000 0.000 0.310 85 V C -1.362 174.758 176.094 0.043 0.000 1.364 85 V CA -0.744 61.573 62.300 0.027 0.000 1.058 85 V CB 1.382 33.218 31.823 0.022 0.000 1.079 85 V HN 0.793 nan 8.190 nan 0.000 0.463 86 A N -0.091 122.750 122.820 0.035 0.000 2.371 86 A HA 0.868 5.188 4.320 0.000 0.000 0.311 86 A C -0.668 176.958 177.584 0.069 0.000 1.068 86 A CA -0.527 51.544 52.037 0.057 0.000 0.744 86 A CB 1.348 20.363 19.000 0.024 0.000 1.239 86 A HN 1.029 nan 8.150 nan 0.000 0.435 87 F N 1.340 121.295 119.950 0.009 0.000 2.100 87 F HA 0.277 4.804 4.527 0.000 0.000 0.184 87 F C 1.376 177.181 175.800 0.008 0.000 0.714 87 F CA 2.409 60.429 58.000 0.033 0.000 1.106 87 F CB 0.328 39.368 39.000 0.066 0.000 2.203 87 F HN 0.824 nan 8.300 nan 0.000 0.664 88 D N -1.850 118.612 120.400 0.103 0.000 5.524 88 D HA 0.038 4.678 4.640 0.000 0.000 0.350 88 D C -1.229 175.090 176.300 0.032 0.000 1.919 88 D CA -0.046 53.924 54.000 -0.049 0.000 1.021 88 D CB 0.062 40.758 40.800 -0.173 0.000 1.772 88 D HN 0.358 nan 8.370 nan 0.000 0.685 89 R N 0.186 120.691 120.500 0.008 0.000 1.449 89 R HA -0.041 4.299 4.340 0.000 0.000 0.409 89 R C 0.817 177.166 176.300 0.081 0.000 1.293 89 R CA 0.852 57.043 56.100 0.151 0.000 1.031 89 R CB -1.557 29.002 30.300 0.431 0.000 3.144 89 R HN 0.625 nan 8.270 nan 0.000 0.495 90 G N 5.044 113.922 108.800 0.130 0.000 2.701 90 G HA2 -0.194 3.766 3.960 0.000 0.000 0.215 90 G HA3 -0.194 3.766 3.960 0.000 0.000 0.215 90 G C -1.208 173.859 174.900 0.278 0.000 1.297 90 G CA 1.114 46.313 45.100 0.166 0.000 0.807 90 G HN 0.446 nan 8.290 nan 0.000 0.608 91 P HA 0.049 nan 4.420 nan 0.000 0.245 91 P C 1.031 178.513 177.300 0.304 0.000 1.212 91 P CA 0.563 63.774 63.100 0.186 0.000 0.774 91 P CB -0.150 31.458 31.700 -0.152 0.000 0.999 92 Y N 1.216 121.559 120.300 0.071 0.000 2.031 92 Y HA -0.452 4.098 4.550 0.000 0.000 0.169 92 Y C 1.415 177.374 175.900 0.098 0.000 1.168 92 Y CA 1.615 59.787 58.100 0.119 0.000 0.813 92 Y CB -2.137 36.455 38.460 0.219 0.000 0.648 92 Y HN 0.024 nan 8.280 nan 0.000 0.607 93 K N -0.994 118.933 120.400 -0.788 0.000 3.281 93 K HA -0.305 4.015 4.320 0.000 0.000 0.295 93 K C -0.275 176.165 176.600 -0.267 0.000 1.233 93 K CA 1.134 57.067 56.287 -0.591 0.000 0.866 93 K CB -2.457 29.887 32.500 -0.259 0.000 1.265 93 K HN 0.864 nan 8.250 nan 0.000 0.482 94 Y N 0.649 120.755 120.300 -0.323 0.000 3.023 94 Y HA -0.262 4.288 4.550 0.000 0.000 0.218 94 Y C 0.166 176.078 175.900 0.020 0.000 1.247 94 Y CA 2.136 60.218 58.100 -0.029 0.000 0.845 94 Y CB -0.630 37.827 38.460 -0.004 0.000 1.290 94 Y HN 0.519 nan 8.280 nan 0.000 0.351 95 H N 1.821 120.678 119.070 -0.355 0.000 3.110 95 H HA 0.554 5.110 4.556 0.000 0.000 0.277 95 H C 1.208 176.373 175.328 -0.271 0.000 1.571 95 H CA -0.007 55.855 56.048 -0.310 0.000 1.206 95 H CB 0.654 30.314 29.762 -0.171 0.000 1.852 95 H HN 0.513 nan 8.280 nan 0.000 0.629 96 G N 0.955 109.244 108.800 -0.852 0.000 2.850 96 G HA2 -0.471 3.489 3.960 0.000 0.000 0.353 96 G HA3 -0.471 3.489 3.960 0.000 0.000 0.353 96 G C 0.710 175.432 174.900 -0.297 0.000 0.983 96 G CA 2.133 46.938 45.100 -0.491 0.000 0.832 96 G HN 0.893 nan 8.290 nan 0.000 0.889 97 R N 1.278 121.680 120.500 -0.164 0.000 2.437 97 R HA 0.201 4.541 4.340 0.000 0.000 0.210 97 R C 1.197 177.443 176.300 -0.091 0.000 1.240 97 R CA 0.751 56.793 56.100 -0.097 0.000 1.210 97 R CB -1.950 28.326 30.300 -0.040 0.000 0.843 97 R HN 1.289 nan 8.270 nan 0.000 0.485 98 V N -0.628 119.159 119.914 -0.212 0.000 2.506 98 V HA -0.013 4.107 4.120 0.000 0.000 0.296 98 V C 0.209 176.254 176.094 -0.082 0.000 1.004 98 V CA -0.183 61.964 62.300 -0.254 0.000 1.150 98 V CB 0.149 31.660 31.823 -0.519 0.000 0.911 98 V HN 0.404 nan 8.190 nan 0.000 0.476 99 K N 4.980 125.421 120.400 0.069 0.000 2.737 99 K HA 0.395 4.715 4.320 0.000 0.000 0.251 99 K C 0.890 177.555 176.600 0.109 0.000 1.280 99 K CA 0.489 56.856 56.287 0.134 0.000 1.219 99 K CB 0.270 32.926 32.500 0.260 0.000 1.587 99 K HN 0.965 nan 8.250 nan 0.000 0.279 100 A N 2.980 125.809 122.820 0.015 0.000 3.004 100 A HA 0.040 4.360 4.320 0.000 0.000 0.252 100 A C 0.542 178.150 177.584 0.039 0.000 1.802 100 A CA -0.276 51.771 52.037 0.016 0.000 1.424 100 A CB -0.684 18.304 19.000 -0.020 0.000 1.005 100 A HN 0.444 nan 8.150 nan 0.000 0.631 101 L N -1.952 119.314 121.223 0.072 0.000 2.421 101 L HA 0.824 5.164 4.340 0.000 0.000 0.263 101 L C 0.742 177.648 176.870 0.060 0.000 1.122 101 L CA -0.058 54.820 54.840 0.063 0.000 0.804 101 L CB -0.479 41.626 42.059 0.077 0.000 1.150 101 L HN 0.317 nan 8.230 nan 0.000 0.457 102 A N 1.225 124.073 122.820 0.046 0.000 3.343 102 A HA 0.095 4.415 4.320 0.000 0.000 0.151 102 A C 0.834 178.446 177.584 0.048 0.000 0.831 102 A CA 0.802 52.863 52.037 0.040 0.000 1.197 102 A CB -0.714 18.304 19.000 0.030 0.000 0.961 102 A HN 0.972 nan 8.150 nan 0.000 0.538 103 E N -1.715 118.508 120.200 0.039 0.000 3.699 103 E HA -0.275 4.075 4.350 0.000 0.000 0.299 103 E C 0.880 177.508 176.600 0.047 0.000 1.551 103 E CA 1.688 58.112 56.400 0.039 0.000 2.243 103 E CB -1.825 27.899 29.700 0.040 0.000 1.984 103 E HN 2.065 nan 8.360 nan 0.000 0.434 104 G N 0.455 109.284 108.800 0.047 0.000 2.761 104 G HA2 -0.030 3.930 3.960 0.000 0.000 0.344 104 G HA3 -0.030 3.930 3.960 0.000 0.000 0.344 104 G C 0.689 175.621 174.900 0.053 0.000 0.127 104 G CA 1.072 46.203 45.100 0.052 0.000 1.225 104 G HN 0.947 nan 8.290 nan 0.000 0.515 105 A N 3.806 126.650 122.820 0.041 0.000 2.176 105 A HA 0.112 4.432 4.320 0.000 0.000 0.214 105 A C 2.187 179.796 177.584 0.041 0.000 1.327 105 A CA 1.014 53.073 52.037 0.036 0.000 1.015 105 A CB -0.157 18.858 19.000 0.026 0.000 0.818 105 A HN 0.762 nan 8.150 nan 0.000 0.500 106 R N 0.359 120.894 120.500 0.059 0.000 2.339 106 R HA -0.016 4.324 4.340 0.000 0.000 0.199 106 R C -0.075 176.267 176.300 0.071 0.000 1.018 106 R CA 0.906 57.049 56.100 0.073 0.000 1.036 106 R CB -0.706 29.659 30.300 0.108 0.000 0.899 106 R HN 0.527 nan 8.270 nan 0.000 0.473 107 E N -2.355 117.877 120.200 0.055 0.000 9.212 107 E HA -0.242 4.108 4.350 0.000 0.000 0.380 107 E C 0.596 177.214 176.600 0.030 0.000 1.429 107 E CA 2.260 58.680 56.400 0.033 0.000 2.482 107 E CB -1.101 28.608 29.700 0.015 0.000 1.064 107 E HN 0.365 nan 8.360 nan 0.000 0.415 108 G N -1.325 107.468 108.800 -0.013 0.000 2.268 108 G HA2 0.074 4.034 3.960 0.000 0.000 0.240 108 G HA3 0.074 4.034 3.960 0.000 0.000 0.240 108 G C 0.779 175.672 174.900 -0.012 0.000 1.010 108 G CA 0.721 45.777 45.100 -0.073 0.000 0.618 108 G HN 1.587 nan 8.290 nan 0.000 0.516 109 G N 0.000 108.817 108.800 0.028 0.000 5.446 109 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 109 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 109 G CA 0.000 nan 45.100 nan 0.000 0.502 109 G HN 0.000 nan 8.290 nan 0.000 0.925