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 2dvs_1_A DATA FIRST_RESID 7 DATA SEQUENCE GRVTNQLQYL HKVVXKALWK HQFAWPFRQP VDAVKLGLPD YHKIIKQPXD DATA SEQUENCE XGTIKRRLEN NYYWAASECX QDFNTXFTNC YIYNKPTDDI VLXAQTLEKI DATA SEQUENCE FLQKVASXPQ EEQE 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 7 G HA2 0.000 nan 3.960 nan 0.000 0.244 7 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 7 G C 0.000 174.916 174.900 0.026 0.000 0.946 7 G CA 0.000 45.179 45.100 0.132 0.000 0.502 8 R N 0.936 121.400 120.500 -0.060 0.000 2.634 8 R HA 0.567 4.908 4.340 0.000 0.000 0.263 8 R C -1.514 174.724 176.300 -0.103 0.000 1.060 8 R CA -0.694 55.273 56.100 -0.222 0.000 0.898 8 R CB 2.440 32.398 30.300 -0.571 0.000 1.253 8 R HN 0.340 nan 8.270 nan 0.000 0.461 9 V N 2.427 122.279 119.914 -0.103 0.000 2.417 9 V HA 0.519 4.639 4.120 0.000 0.000 0.291 9 V C 0.198 176.255 176.094 -0.063 0.000 1.024 9 V CA -0.490 61.788 62.300 -0.037 0.000 0.861 9 V CB 1.536 33.355 31.823 -0.006 0.000 0.985 9 V HN 0.956 nan 8.190 nan 0.000 0.436 10 T N 0.353 114.891 114.554 -0.026 0.000 2.907 10 T HA 0.320 4.670 4.350 0.000 0.000 0.290 10 T C 0.993 175.704 174.700 0.018 0.000 1.066 10 T CA -0.200 61.881 62.100 -0.030 0.000 1.012 10 T CB 1.473 70.308 68.868 -0.055 0.000 1.184 10 T HN 0.685 nan 8.240 nan 0.000 0.522 11 N N 0.346 119.053 118.700 0.011 0.000 2.223 11 N HA -0.211 4.529 4.740 0.000 0.000 0.185 11 N C 1.697 177.250 175.510 0.072 0.000 1.016 11 N CA 0.700 53.770 53.050 0.034 0.000 0.863 11 N CB -0.250 38.240 38.487 0.006 0.000 0.983 11 N HN 0.653 nan 8.380 nan 0.000 0.429 12 Q N 0.530 120.363 119.800 0.054 0.000 2.096 12 Q HA 0.058 4.398 4.340 0.000 0.000 0.197 12 Q C 2.301 178.398 176.000 0.161 0.000 0.964 12 Q CA 0.806 56.663 55.803 0.090 0.000 0.838 12 Q CB -0.035 28.725 28.738 0.037 0.000 0.906 12 Q HN 0.431 nan 8.270 nan 0.000 0.444 13 L N 0.744 122.040 121.223 0.122 0.000 2.042 13 L HA -0.251 4.090 4.340 0.000 0.000 0.210 13 L C 2.583 179.573 176.870 0.200 0.000 1.076 13 L CA 1.313 56.243 54.840 0.151 0.000 0.749 13 L CB -0.376 41.763 42.059 0.134 0.000 0.893 13 L HN 0.325 nan 8.230 nan 0.000 0.432 14 Q N -1.161 118.744 119.800 0.175 0.000 2.084 14 Q HA -0.260 4.080 4.340 0.000 0.000 0.202 14 Q C 2.146 178.256 176.000 0.183 0.000 0.978 14 Q CA 1.949 57.855 55.803 0.170 0.000 0.844 14 Q CB -0.204 28.601 28.738 0.112 0.000 0.898 14 Q HN 0.474 nan 8.270 nan 0.000 0.426 15 Y N 1.108 121.448 120.300 0.067 0.000 2.114 15 Y HA -0.242 4.308 4.550 0.001 0.000 0.284 15 Y C 1.896 177.851 175.900 0.093 0.000 1.143 15 Y CA 1.478 59.611 58.100 0.056 0.000 1.135 15 Y CB -0.290 38.185 38.460 0.025 0.000 0.980 15 Y HN 0.031 nan 8.280 nan 0.000 0.499 16 L N -0.624 120.716 121.223 0.194 0.000 2.079 16 L HA -0.288 4.052 4.340 0.000 0.000 0.210 16 L C 2.498 179.489 176.870 0.202 0.000 1.081 16 L CA 1.706 56.638 54.840 0.153 0.000 0.752 16 L CB -0.745 41.455 42.059 0.234 0.000 0.896 16 L HN 0.364 nan 8.230 nan 0.000 0.433 17 H N 0.464 119.587 119.070 0.090 0.000 2.317 17 H HA -0.069 4.487 4.556 0.001 0.000 0.304 17 H C 2.084 177.424 175.328 0.019 0.000 1.067 17 H CA 1.631 57.730 56.048 0.084 0.000 1.352 17 H CB 0.285 30.094 29.762 0.078 0.000 1.398 17 H HN 0.038 nan 8.280 nan 0.000 0.510 18 K N -0.890 119.517 120.400 0.012 0.000 2.356 18 K HA 0.129 4.449 4.320 0.000 0.000 0.195 18 K C 1.865 178.397 176.600 -0.113 0.000 1.037 18 K CA 0.428 56.634 56.287 -0.134 0.000 1.014 18 K CB 0.862 33.266 32.500 -0.160 0.000 0.815 18 K HN 0.070 nan 8.250 nan 0.000 0.507 19 V N -0.411 119.384 119.914 -0.199 0.000 2.721 19 V HA 0.075 4.195 4.120 0.000 0.000 0.236 19 V C 1.013 176.967 176.094 -0.233 0.000 1.116 19 V CA 0.144 62.269 62.300 -0.293 0.000 1.148 19 V CB 0.434 31.903 31.823 -0.590 0.000 0.886 19 V HN -0.132 nan 8.190 nan 0.000 0.490 23 A N 1.982 124.888 122.820 0.143 0.000 1.877 23 A HA -0.051 4.270 4.320 0.000 0.000 0.216 23 A C 1.950 179.673 177.584 0.233 0.000 1.186 23 A CA 1.480 53.607 52.037 0.151 0.000 0.620 23 A CB -0.646 18.407 19.000 0.090 0.000 0.822 23 A HN 0.266 nan 8.150 nan 0.000 0.443 24 L N -1.962 119.417 121.223 0.260 0.000 2.017 24 L HA -0.200 4.140 4.340 0.000 0.000 0.208 24 L C 2.667 179.737 176.870 0.333 0.000 1.073 24 L CA 1.396 56.405 54.840 0.282 0.000 0.745 24 L CB -0.617 41.626 42.059 0.306 0.000 0.894 24 L HN 0.743 nan 8.230 nan 0.000 0.432 25 W N 2.119 123.531 121.300 0.188 0.000 2.321 25 W HA -0.238 4.422 4.660 -0.001 0.000 0.306 25 W C 2.061 178.686 176.519 0.177 0.000 1.217 25 W CA 1.722 59.171 57.345 0.174 0.000 1.257 25 W CB -0.057 29.490 29.460 0.144 0.000 1.145 25 W HN 0.140 nan 8.180 nan 0.000 0.509 26 K N -0.842 119.817 120.400 0.431 0.000 2.486 26 K HA -0.100 4.220 4.320 0.000 0.000 0.194 26 K C 0.968 177.686 176.600 0.196 0.000 1.033 26 K CA 0.052 56.516 56.287 0.295 0.000 1.004 26 K CB -0.381 32.251 32.500 0.220 0.000 0.798 26 K HN -0.036 nan 8.250 nan 0.000 0.495 27 H N 2.229 121.375 119.070 0.126 0.000 2.790 27 H HA -0.057 4.499 4.556 0.001 0.000 0.358 27 H C 1.028 176.404 175.328 0.079 0.000 1.103 27 H CA 0.735 56.822 56.048 0.066 0.000 1.426 27 H CB 1.057 30.855 29.762 0.060 0.000 1.424 27 H HN 0.254 nan 8.280 nan 0.000 0.599 28 Q N 3.072 122.736 119.800 -0.227 0.000 2.291 28 Q HA -0.101 4.239 4.340 0.000 0.000 0.206 28 Q C 0.380 176.658 176.000 0.464 0.000 0.976 28 Q CA 1.301 57.124 55.803 0.033 0.000 0.875 28 Q CB 0.008 28.633 28.738 -0.189 0.000 0.927 28 Q HN 0.394 nan 8.270 nan 0.000 0.450 29 F N 0.302 120.604 119.950 0.587 0.000 2.732 29 F HA 0.438 4.966 4.527 0.001 0.000 0.303 29 F C 1.843 177.763 175.800 0.201 0.000 1.110 29 F CA -0.629 57.578 58.000 0.346 0.000 1.355 29 F CB -0.226 38.930 39.000 0.259 0.000 1.081 29 F HN 0.205 nan 8.300 nan 0.000 0.565 30 A N 0.766 123.830 122.820 0.406 0.000 2.067 30 A HA -0.076 4.244 4.320 0.000 0.000 0.217 30 A C 2.059 179.705 177.584 0.103 0.000 1.156 30 A CA 0.637 52.821 52.037 0.245 0.000 0.683 30 A CB -1.095 17.981 19.000 0.127 0.000 0.808 30 A HN 0.589 nan 8.150 nan 0.000 0.455 31 W N 0.639 121.983 121.300 0.074 0.000 2.325 31 W HA -0.123 4.538 4.660 0.001 0.000 0.299 31 W C -1.569 174.865 176.519 -0.141 0.000 1.215 31 W CA 1.590 58.900 57.345 -0.058 0.000 1.244 31 W CB -2.370 27.073 29.460 -0.027 0.000 1.140 31 W HN 0.282 nan 8.180 nan 0.000 0.523 32 P HA -0.089 nan 4.420 nan 0.000 0.230 32 P C 0.896 177.703 177.300 -0.821 0.000 1.158 32 P CA 1.477 63.980 63.100 -0.995 0.000 0.769 32 P CB -0.581 30.188 31.700 -1.552 0.000 0.807 33 F N -2.001 117.761 119.950 -0.313 0.000 2.682 33 F HA 0.275 4.802 4.527 -0.000 0.000 0.308 33 F C 1.972 177.584 175.800 -0.313 0.000 1.093 33 F CA -0.210 57.621 58.000 -0.282 0.000 1.244 33 F CB 0.023 38.873 39.000 -0.250 0.000 1.052 33 F HN -0.297 nan 8.300 nan 0.000 0.573 34 R N 0.625 120.980 120.500 -0.242 0.000 2.276 34 R HA 0.013 4.354 4.340 0.000 0.000 0.203 34 R C 0.350 176.531 176.300 -0.197 0.000 1.017 34 R CA 0.602 56.411 56.100 -0.485 0.000 1.010 34 R CB -0.011 29.859 30.300 -0.716 0.000 0.900 34 R HN 0.263 nan 8.270 nan 0.000 0.469 35 Q N -0.265 119.464 119.800 -0.120 0.000 2.501 35 Q HA 0.437 4.777 4.340 0.000 0.000 0.288 35 Q C -3.052 172.896 176.000 -0.087 0.000 1.051 35 Q CA -3.050 52.720 55.803 -0.055 0.000 0.788 35 Q CB 0.787 29.507 28.738 -0.031 0.000 1.469 35 Q HN -0.273 nan 8.270 nan 0.000 0.416 36 P HA 0.008 nan 4.420 nan 0.000 0.266 36 P C -0.307 176.910 177.300 -0.139 0.000 1.193 36 P CA -0.145 62.908 63.100 -0.079 0.000 0.770 36 P CB 0.381 32.058 31.700 -0.037 0.000 0.836 37 V N 3.538 123.320 119.914 -0.220 0.000 2.557 37 V HA -0.065 4.055 4.120 0.000 0.000 0.301 37 V C 0.857 176.783 176.094 -0.280 0.000 1.026 37 V CA 0.802 62.862 62.300 -0.400 0.000 1.137 37 V CB -0.171 31.139 31.823 -0.855 0.000 0.917 37 V HN 0.545 nan 8.190 nan 0.000 0.484 38 D N 4.373 124.636 120.400 -0.230 0.000 2.456 38 D HA 0.429 5.069 4.640 0.000 0.000 0.219 38 D C 0.768 176.979 176.300 -0.147 0.000 1.126 38 D CA 0.070 53.995 54.000 -0.126 0.000 0.890 38 D CB 1.678 42.426 40.800 -0.086 0.000 1.025 38 D HN 0.580 nan 8.370 nan 0.000 0.511 39 A N 3.389 126.150 122.820 -0.098 0.000 1.968 39 A HA -0.076 4.245 4.320 0.000 0.000 0.217 39 A C 2.101 179.667 177.584 -0.029 0.000 1.169 39 A CA 0.900 52.880 52.037 -0.095 0.000 0.638 39 A CB -0.138 18.897 19.000 0.058 0.000 0.812 39 A HN 0.475 nan 8.150 nan 0.000 0.446 40 V N 0.282 120.192 119.914 -0.007 0.000 2.216 40 V HA -0.276 3.844 4.120 0.000 0.000 0.243 40 V C 2.439 178.522 176.094 -0.018 0.000 1.044 40 V CA 2.262 64.559 62.300 -0.005 0.000 0.995 40 V CB -0.844 30.977 31.823 -0.004 0.000 0.633 40 V HN 0.589 nan 8.190 nan 0.000 0.446 41 K N -0.435 119.948 120.400 -0.029 0.000 2.127 41 K HA -0.192 4.128 4.320 0.000 0.000 0.208 41 K C 1.979 178.562 176.600 -0.028 0.000 1.047 41 K CA 1.711 57.981 56.287 -0.027 0.000 0.927 41 K CB -0.210 32.271 32.500 -0.031 0.000 0.716 41 K HN 0.379 nan 8.250 nan 0.000 0.450 42 L N -1.006 120.188 121.223 -0.049 0.000 2.529 42 L HA 0.097 4.437 4.340 0.000 0.000 0.223 42 L C 0.830 177.687 176.870 -0.021 0.000 1.113 42 L CA 0.435 55.245 54.840 -0.049 0.000 0.861 42 L CB 0.421 42.415 42.059 -0.109 0.000 1.012 42 L HN 0.493 nan 8.230 nan 0.000 0.461 43 G N 0.860 109.654 108.800 -0.010 0.000 2.204 43 G HA2 -0.223 3.737 3.960 0.000 0.000 0.244 43 G HA3 -0.223 3.737 3.960 0.000 0.000 0.244 43 G C -0.363 174.561 174.900 0.039 0.000 1.062 43 G CA -0.388 44.721 45.100 0.015 0.000 0.798 43 G HN 0.080 nan 8.290 nan 0.000 0.496 44 L N 0.883 122.125 121.223 0.033 0.000 2.637 44 L HA 0.405 4.745 4.340 0.000 0.000 0.241 44 L C -0.977 175.952 176.870 0.098 0.000 1.398 44 L CA -1.930 52.958 54.840 0.079 0.000 0.895 44 L CB 1.329 43.373 42.059 -0.025 0.000 1.183 44 L HN -0.001 nan 8.230 nan 0.000 0.497 45 P HA -0.052 nan 4.420 nan 0.000 0.233 45 P C 0.537 177.909 177.300 0.121 0.000 1.167 45 P CA 0.748 63.907 63.100 0.099 0.000 0.770 45 P CB 0.270 32.013 31.700 0.072 0.000 0.837 46 D N -2.143 118.351 120.400 0.156 0.000 2.349 46 D HA -0.118 4.522 4.640 0.000 0.000 0.214 46 D C 1.672 178.065 176.300 0.154 0.000 1.063 46 D CA -0.356 53.741 54.000 0.162 0.000 0.847 46 D CB -1.022 39.886 40.800 0.179 0.000 0.933 46 D HN 0.110 nan 8.370 nan 0.000 0.513 47 Y N 1.730 121.979 120.300 -0.085 0.000 2.145 47 Y HA -0.224 4.326 4.550 0.001 0.000 0.286 47 Y C 1.949 177.623 175.900 -0.376 0.000 1.145 47 Y CA 1.857 59.680 58.100 -0.462 0.000 1.148 47 Y CB -0.254 37.747 38.460 -0.765 0.000 0.981 47 Y HN 0.091 nan 8.280 nan 0.000 0.507 48 H N 0.296 119.354 119.070 -0.019 0.000 2.556 48 H HA 0.016 4.572 4.556 0.000 0.000 0.268 48 H C 1.494 176.781 175.328 -0.068 0.000 0.996 48 H CA 0.930 56.942 56.048 -0.060 0.000 1.157 48 H CB 0.217 29.994 29.762 0.025 0.000 1.355 48 H HN 0.502 nan 8.280 nan 0.000 0.597 49 K N 0.140 120.555 120.400 0.026 0.000 2.262 49 K HA 0.086 4.406 4.320 0.000 0.000 0.200 49 K C 1.791 178.380 176.600 -0.018 0.000 1.049 49 K CA 0.419 56.719 56.287 0.022 0.000 0.979 49 K CB 0.772 33.297 32.500 0.042 0.000 0.773 49 K HN 0.231 nan 8.250 nan 0.000 0.474 50 I N 0.732 121.261 120.570 -0.068 0.000 2.810 50 I HA -0.018 4.153 4.170 0.000 0.000 0.262 50 I C 0.494 176.520 176.117 -0.152 0.000 1.131 50 I CA 0.237 61.498 61.300 -0.066 0.000 1.453 50 I CB 0.402 38.425 38.000 0.039 0.000 1.161 50 I HN -0.063 nan 8.210 nan 0.000 0.444 51 I N 2.289 122.650 120.570 -0.349 0.000 2.297 51 I HA 0.134 4.304 4.170 0.000 0.000 0.291 51 I C 0.774 176.774 176.117 -0.194 0.000 1.033 51 I CA 0.050 61.127 61.300 -0.372 0.000 1.253 51 I CB 1.115 38.622 38.000 -0.822 0.000 1.396 51 I HN 0.095 nan 8.210 nan 0.000 0.476 52 K N 3.702 124.049 120.400 -0.088 0.000 2.356 52 K HA 0.104 4.424 4.320 0.000 0.000 0.195 52 K C 0.652 177.252 176.600 0.001 0.000 1.037 52 K CA 0.518 56.791 56.287 -0.023 0.000 1.014 52 K CB 0.362 32.854 32.500 -0.013 0.000 0.815 52 K HN 0.517 nan 8.250 nan 0.000 0.507 53 Q N 1.389 121.181 119.800 -0.013 0.000 2.907 53 Q HA 0.224 4.564 4.340 0.000 0.000 0.262 53 Q C -2.522 173.480 176.000 0.003 0.000 0.997 53 Q CA -1.858 53.947 55.803 0.004 0.000 0.797 53 Q CB 1.205 29.946 28.738 0.005 0.000 1.228 53 Q HN -0.086 nan 8.270 nan 0.000 0.466 59 T N 2.057 116.605 114.554 -0.009 0.000 2.684 59 T HA -0.054 4.296 4.350 0.000 0.000 0.267 59 T C 2.358 176.985 174.700 -0.121 0.000 1.036 59 T CA 1.626 63.672 62.100 -0.091 0.000 1.148 59 T CB -0.198 68.600 68.868 -0.116 0.000 0.863 59 T HN 0.257 nan 8.240 nan 0.000 0.436 60 I N 0.629 121.127 120.570 -0.120 0.000 2.179 60 I HA -0.161 4.010 4.170 0.000 0.000 0.242 60 I C 2.604 178.692 176.117 -0.047 0.000 1.088 60 I CA 1.280 62.516 61.300 -0.107 0.000 1.357 60 I CB -0.293 37.472 38.000 -0.392 0.000 1.051 60 I HN 0.177 nan 8.210 nan 0.000 0.409 61 K N 1.215 121.586 120.400 -0.048 0.000 2.032 61 K HA -0.256 4.064 4.320 0.000 0.000 0.209 61 K C 2.386 178.887 176.600 -0.165 0.000 1.048 61 K CA 1.655 57.873 56.287 -0.116 0.000 0.927 61 K CB -0.151 32.284 32.500 -0.108 0.000 0.712 61 K HN 0.113 nan 8.250 nan 0.000 0.441 62 R N 0.542 120.976 120.500 -0.110 0.000 2.096 62 R HA -0.118 4.223 4.340 0.000 0.000 0.235 62 R C 2.158 178.378 176.300 -0.133 0.000 1.127 62 R CA 1.504 57.538 56.100 -0.110 0.000 0.968 62 R CB -0.068 30.179 30.300 -0.089 0.000 0.861 62 R HN 0.174 nan 8.270 nan 0.000 0.440 63 R N 0.181 120.573 120.500 -0.181 0.000 2.096 63 R HA -0.084 4.256 4.340 0.000 0.000 0.235 63 R C 2.368 178.611 176.300 -0.095 0.000 1.127 63 R CA 1.497 57.443 56.100 -0.258 0.000 0.968 63 R CB -0.316 29.632 30.300 -0.587 0.000 0.861 63 R HN 0.259 nan 8.270 nan 0.000 0.440 64 L N 0.461 121.685 121.223 0.001 0.000 2.093 64 L HA -0.152 4.188 4.340 0.000 0.000 0.208 64 L C 1.972 178.800 176.870 -0.070 0.000 1.085 64 L CA 1.373 56.223 54.840 0.016 0.000 0.755 64 L CB -0.236 41.706 42.059 -0.194 0.000 0.904 64 L HN 0.200 nan 8.230 nan 0.000 0.435 65 E N -0.228 119.895 120.200 -0.128 0.000 2.274 65 E HA -0.101 4.249 4.350 0.000 0.000 0.194 65 E C 0.957 177.566 176.600 0.015 0.000 0.996 65 E CA 0.522 56.916 56.400 -0.010 0.000 0.840 65 E CB 0.082 29.777 29.700 -0.008 0.000 0.772 65 E HN 0.420 nan 8.360 nan 0.000 0.491 66 N N 0.804 119.502 118.700 -0.003 0.000 2.235 66 N HA 0.028 4.768 4.740 0.000 0.000 0.209 66 N C -0.548 174.985 175.510 0.039 0.000 1.122 66 N CA 0.061 53.118 53.050 0.012 0.000 0.845 66 N CB 0.556 39.038 38.487 -0.009 0.000 1.004 66 N HN 0.004 nan 8.380 nan 0.000 0.499 67 N N 0.064 118.795 118.700 0.052 0.000 2.735 67 N HA -0.262 4.478 4.740 0.000 0.000 0.248 67 N C 0.441 175.994 175.510 0.073 0.000 1.083 67 N CA 0.361 53.451 53.050 0.066 0.000 0.703 67 N CB -1.815 36.699 38.487 0.044 0.000 1.005 67 N HN 0.499 nan 8.380 nan 0.000 0.550 68 Y N 0.033 120.260 120.300 -0.122 0.000 2.263 68 Y HA -0.048 4.502 4.550 0.000 0.000 0.292 68 Y C 0.405 176.219 175.900 -0.142 0.000 1.130 68 Y CA 1.217 59.193 58.100 -0.208 0.000 1.179 68 Y CB 0.098 38.312 38.460 -0.411 0.000 0.998 68 Y HN 0.173 nan 8.280 nan 0.000 0.532 69 Y N -0.254 120.111 120.300 0.108 0.000 2.309 69 Y HA -0.028 4.522 4.550 -0.000 0.000 0.327 69 Y C 1.130 177.082 175.900 0.087 0.000 1.172 69 Y CA -0.668 57.467 58.100 0.057 0.000 1.280 69 Y CB 0.261 38.809 38.460 0.147 0.000 1.234 69 Y HN 0.290 nan 8.280 nan 0.000 0.512 70 W N 2.042 123.403 121.300 0.100 0.000 2.630 70 W HA 0.451 5.111 4.660 0.001 0.000 0.271 70 W C -0.645 175.920 176.519 0.078 0.000 1.244 70 W CA 1.102 58.480 57.345 0.054 0.000 1.353 70 W CB 0.417 29.879 29.460 0.004 0.000 1.080 70 W HN 0.511 nan 8.180 nan 0.000 0.594 71 A N -0.666 122.338 122.820 0.305 0.000 2.539 71 A HA 0.580 4.901 4.320 0.000 0.000 0.296 71 A C 0.576 178.226 177.584 0.110 0.000 1.073 71 A CA 0.124 52.275 52.037 0.191 0.000 0.700 71 A CB 0.904 20.064 19.000 0.266 0.000 1.296 71 A HN 0.145 nan 8.150 nan 0.000 0.405 72 A N 0.935 123.795 122.820 0.066 0.000 1.948 72 A HA -0.108 4.213 4.320 0.000 0.000 0.220 72 A C 2.378 179.982 177.584 0.032 0.000 1.177 72 A CA 2.930 54.989 52.037 0.037 0.000 0.636 72 A CB -1.153 17.880 19.000 0.054 0.000 0.815 72 A HN 1.963 nan 8.150 nan 0.000 0.449 73 S N 0.077 115.817 115.700 0.067 0.000 2.383 73 S HA -0.248 4.223 4.470 0.000 0.000 0.229 73 S C 1.639 176.288 174.600 0.082 0.000 1.030 73 S CA 1.539 59.789 58.200 0.083 0.000 1.002 73 S CB -0.594 62.659 63.200 0.089 0.000 0.829 73 S HN 0.705 nan 8.310 nan 0.000 0.467 74 E N 0.459 120.704 120.200 0.076 0.000 2.077 74 E HA -0.054 4.296 4.350 0.000 0.000 0.193 74 E C 1.590 178.161 176.600 -0.049 0.000 0.989 74 E CA 0.816 57.285 56.400 0.114 0.000 0.800 74 E CB -0.338 29.523 29.700 0.268 0.000 0.746 74 E HN 0.618 nan 8.360 nan 0.000 0.452 78 D N 0.973 121.427 120.400 0.090 0.000 2.123 78 D HA -0.074 4.566 4.640 0.000 0.000 0.196 78 D C 1.750 177.951 176.300 -0.165 0.000 0.992 78 D CA 1.115 55.110 54.000 -0.008 0.000 0.833 78 D CB -0.243 40.574 40.800 0.027 0.000 0.954 78 D HN 0.102 nan 8.370 nan 0.000 0.455 79 F N 0.979 120.782 119.950 -0.245 0.000 2.095 79 F HA -0.193 4.334 4.527 -0.000 0.000 0.298 79 F C 2.275 177.773 175.800 -0.504 0.000 1.104 79 F CA 1.368 59.028 58.000 -0.566 0.000 1.232 79 F CB -0.631 37.821 39.000 -0.914 0.000 0.987 79 F HN -0.049 nan 8.300 nan 0.000 0.475 80 N N -0.673 118.035 118.700 0.014 0.000 2.084 80 N HA -0.130 4.610 4.740 0.000 0.000 0.190 80 N C 0.812 176.359 175.510 0.062 0.000 1.030 80 N CA 1.379 54.514 53.050 0.143 0.000 0.849 80 N CB -0.324 38.284 38.487 0.201 0.000 1.012 80 N HN 0.061 nan 8.380 nan 0.000 0.423 84 T N 1.286 115.827 114.554 -0.021 0.000 2.746 84 T HA -0.126 4.224 4.350 0.000 0.000 0.267 84 T C 1.629 176.332 174.700 0.005 0.000 1.039 84 T CA 1.898 64.034 62.100 0.060 0.000 1.142 84 T CB -0.326 68.628 68.868 0.144 0.000 0.866 84 T HN 0.097 nan 8.240 nan 0.000 0.444 85 N N 0.885 119.576 118.700 -0.016 0.000 2.060 85 N HA -0.147 4.593 4.740 0.000 0.000 0.195 85 N C 2.151 177.694 175.510 0.055 0.000 1.028 85 N CA 1.226 54.278 53.050 0.004 0.000 0.861 85 N CB -1.135 37.353 38.487 0.003 0.000 1.029 85 N HN 0.433 nan 8.380 nan 0.000 0.428 86 C N 0.506 119.805 119.300 -0.001 0.000 2.432 86 C HA -0.143 4.317 4.460 0.000 0.000 0.277 86 C C 2.445 177.479 174.990 0.073 0.000 1.249 86 C CA 0.537 59.582 59.018 0.044 0.000 1.725 86 C CB -1.415 26.351 27.740 0.044 0.000 2.028 86 C HN 0.422 nan 8.230 nan 0.000 0.477 87 Y N 1.154 121.544 120.300 0.149 0.000 2.224 87 Y HA 0.006 4.556 4.550 0.000 0.000 0.289 87 Y C 2.332 178.272 175.900 0.067 0.000 1.146 87 Y CA 1.362 59.517 58.100 0.092 0.000 1.182 87 Y CB -0.933 37.570 38.460 0.072 0.000 0.983 87 Y HN 0.319 nan 8.280 nan 0.000 0.524 88 I N -1.757 118.935 120.570 0.204 0.000 2.233 88 I HA -0.302 3.868 4.170 0.000 0.000 0.243 88 I C 2.258 178.430 176.117 0.091 0.000 1.093 88 I CA 1.437 62.810 61.300 0.122 0.000 1.380 88 I CB -0.447 37.605 38.000 0.087 0.000 1.067 88 I HN 0.126 nan 8.210 nan 0.000 0.413 89 Y N 1.901 122.204 120.300 0.004 0.000 2.184 89 Y HA -0.026 4.524 4.550 0.000 0.000 0.290 89 Y C 1.428 177.351 175.900 0.038 0.000 1.129 89 Y CA 0.968 59.063 58.100 -0.009 0.000 1.144 89 Y CB -0.118 38.336 38.460 -0.010 0.000 0.995 89 Y HN 0.115 nan 8.280 nan 0.000 0.513 90 N N 1.624 120.335 118.700 0.020 0.000 2.424 90 N HA 0.071 4.811 4.740 0.000 0.000 0.257 90 N C -0.702 174.761 175.510 -0.079 0.000 1.250 90 N CA -0.154 52.862 53.050 -0.056 0.000 0.946 90 N CB 0.576 39.125 38.487 0.103 0.000 1.175 90 N HN 0.226 nan 8.380 nan 0.000 0.477 91 K N 1.124 121.476 120.400 -0.081 0.000 2.202 91 K HA 0.127 4.448 4.320 0.000 0.000 0.264 91 K C -1.493 175.103 176.600 -0.008 0.000 1.010 91 K CA -1.272 54.982 56.287 -0.054 0.000 0.940 91 K CB 0.378 32.846 32.500 -0.055 0.000 0.983 91 K HN 0.255 nan 8.250 nan 0.000 0.475 92 P HA -0.203 nan 4.420 nan 0.000 0.217 92 P C 0.800 178.102 177.300 0.004 0.000 1.148 92 P CA 1.390 64.492 63.100 0.004 0.000 0.828 92 P CB 0.082 31.776 31.700 -0.010 0.000 0.783 93 T N -5.823 108.729 114.554 -0.003 0.000 3.107 93 T HA 0.082 4.432 4.350 0.000 0.000 0.249 93 T C 0.464 175.162 174.700 -0.003 0.000 1.096 93 T CA -0.216 61.881 62.100 -0.004 0.000 1.012 93 T CB -0.513 68.351 68.868 -0.008 0.000 0.977 93 T HN -0.072 nan 8.240 nan 0.000 0.527 94 D N 2.794 123.195 120.400 0.002 0.000 2.389 94 D HA 0.147 4.787 4.640 0.000 0.000 0.247 94 D C 0.638 176.935 176.300 -0.006 0.000 1.128 94 D CA -0.338 53.662 54.000 -0.000 0.000 0.884 94 D CB 1.047 41.852 40.800 0.008 0.000 1.194 94 D HN 0.063 nan 8.370 nan 0.000 0.441 95 D N 1.579 121.964 120.400 -0.026 0.000 2.158 95 D HA -0.182 4.458 4.640 0.000 0.000 0.197 95 D C 1.946 178.195 176.300 -0.085 0.000 0.995 95 D CA 0.587 54.549 54.000 -0.063 0.000 0.846 95 D CB -0.081 40.678 40.800 -0.070 0.000 0.941 95 D HN 0.457 nan 8.370 nan 0.000 0.456 96 I N 0.217 120.748 120.570 -0.066 0.000 2.335 96 I HA -0.260 3.910 4.170 0.000 0.000 0.251 96 I C 2.000 178.167 176.117 0.084 0.000 1.129 96 I CA 0.887 62.153 61.300 -0.056 0.000 1.402 96 I CB 0.193 38.127 38.000 -0.111 0.000 1.069 96 I HN -0.165 nan 8.210 nan 0.000 0.424 97 V N 1.088 121.061 119.914 0.098 0.000 2.343 97 V HA -0.203 3.917 4.120 0.000 0.000 0.247 97 V C 1.663 177.854 176.094 0.161 0.000 1.051 97 V CA 1.133 63.554 62.300 0.203 0.000 1.036 97 V CB -0.623 31.308 31.823 0.179 0.000 0.654 97 V HN 0.248 nan 8.190 nan 0.000 0.451 101 Q N 0.379 120.229 119.800 0.083 0.000 2.096 101 Q HA -0.114 4.226 4.340 0.000 0.000 0.204 101 Q C 1.880 177.828 176.000 -0.086 0.000 0.982 101 Q CA 2.176 57.977 55.803 -0.004 0.000 0.850 101 Q CB -0.324 28.417 28.738 0.005 0.000 0.901 101 Q HN 0.695 nan 8.270 nan 0.000 0.422 102 T N 1.549 116.099 114.554 -0.007 0.000 2.708 102 T HA -0.118 4.233 4.350 0.000 0.000 0.266 102 T C 1.899 176.523 174.700 -0.128 0.000 1.037 102 T CA 1.026 63.137 62.100 0.019 0.000 1.146 102 T CB -0.248 68.775 68.868 0.259 0.000 0.865 102 T HN 0.165 nan 8.240 nan 0.000 0.435 103 L N 0.642 121.747 121.223 -0.196 0.000 2.083 103 L HA -0.080 4.260 4.340 0.000 0.000 0.209 103 L C 2.750 179.448 176.870 -0.286 0.000 1.083 103 L CA 1.413 56.114 54.840 -0.233 0.000 0.752 103 L CB -0.500 41.489 42.059 -0.117 0.000 0.899 103 L HN 0.327 nan 8.230 nan 0.000 0.433 104 E N 0.601 120.384 120.200 -0.695 0.000 2.106 104 E HA -0.210 4.140 4.350 0.000 0.000 0.192 104 E C 2.095 178.578 176.600 -0.196 0.000 0.984 104 E CA 0.966 56.870 56.400 -0.827 0.000 0.806 104 E CB 0.187 29.211 29.700 -1.127 0.000 0.750 104 E HN 0.408 nan 8.360 nan 0.000 0.458 105 K N 0.270 120.576 120.400 -0.157 0.000 2.057 105 K HA -0.124 4.197 4.320 0.000 0.000 0.207 105 K C 2.204 178.776 176.600 -0.047 0.000 1.049 105 K CA 1.388 57.630 56.287 -0.075 0.000 0.931 105 K CB -0.156 32.310 32.500 -0.056 0.000 0.714 105 K HN 0.229 nan 8.250 nan 0.000 0.440 106 I N 0.748 121.297 120.570 -0.034 0.000 2.163 106 I HA -0.295 3.875 4.170 0.000 0.000 0.243 106 I C 2.371 178.495 176.117 0.012 0.000 1.085 106 I CA 1.220 62.519 61.300 -0.002 0.000 1.347 106 I CB -0.371 37.638 38.000 0.015 0.000 1.044 106 I HN 0.059 nan 8.210 nan 0.000 0.408 107 F N 1.847 121.733 119.950 -0.107 0.000 2.091 107 F HA -0.266 4.261 4.527 -0.000 0.000 0.299 107 F C 2.175 177.912 175.800 -0.106 0.000 1.103 107 F CA 1.802 59.719 58.000 -0.138 0.000 1.228 107 F CB -0.488 38.456 39.000 -0.094 0.000 0.984 107 F HN -0.097 nan 8.300 nan 0.000 0.477 108 L N -0.272 120.755 121.223 -0.327 0.000 2.056 108 L HA -0.208 4.132 4.340 0.000 0.000 0.207 108 L C 2.625 179.346 176.870 -0.248 0.000 1.078 108 L CA 1.438 56.051 54.840 -0.380 0.000 0.749 108 L CB -0.819 41.145 42.059 -0.158 0.000 0.901 108 L HN 0.236 nan 8.230 nan 0.000 0.433 109 Q N -0.221 119.493 119.800 -0.143 0.000 2.061 109 Q HA -0.212 4.129 4.340 0.000 0.000 0.204 109 Q C 2.239 178.198 176.000 -0.069 0.000 0.984 109 Q CA 1.403 57.156 55.803 -0.082 0.000 0.846 109 Q CB 0.075 28.788 28.738 -0.042 0.000 0.902 109 Q HN 0.252 nan 8.270 nan 0.000 0.421 110 K N -0.032 120.324 120.400 -0.073 0.000 2.097 110 K HA -0.067 4.253 4.320 0.000 0.000 0.205 110 K C 2.048 178.681 176.600 0.055 0.000 1.050 110 K CA 0.731 57.027 56.287 0.015 0.000 0.938 110 K CB -0.542 31.943 32.500 -0.025 0.000 0.718 110 K HN 0.094 nan 8.250 nan 0.000 0.442 111 V N 1.704 121.517 119.914 -0.168 0.000 2.490 111 V HA -0.192 3.929 4.120 0.000 0.000 0.250 111 V C 2.308 178.321 176.094 -0.136 0.000 1.061 111 V CA 1.755 63.941 62.300 -0.190 0.000 1.064 111 V CB -0.741 30.801 31.823 -0.469 0.000 0.670 111 V HN 0.261 nan 8.190 nan 0.000 0.461 112 A N -0.356 122.387 122.820 -0.127 0.000 2.125 112 A HA -0.033 4.288 4.320 0.000 0.000 0.219 112 A C 1.515 179.046 177.584 -0.089 0.000 1.156 112 A CA 1.330 53.308 52.037 -0.098 0.000 0.671 112 A CB -0.226 18.725 19.000 -0.081 0.000 0.794 112 A HN 0.583 nan 8.150 nan 0.000 0.459 116 Q N 0.486 120.215 119.800 -0.117 0.000 2.186 116 Q HA 0.146 4.486 4.340 0.000 0.000 0.241 116 Q C -0.307 175.661 176.000 -0.053 0.000 0.849 116 Q CA 0.262 56.016 55.803 -0.082 0.000 1.053 116 Q CB 0.833 29.527 28.738 -0.074 0.000 1.146 116 Q HN 0.534 nan 8.270 nan 0.000 0.475 117 E N 1.074 121.244 120.200 -0.050 0.000 2.280 117 E HA 0.045 4.395 4.350 0.000 0.000 0.279 117 E C -0.388 176.195 176.600 -0.029 0.000 1.325 117 E CA -0.235 56.145 56.400 -0.033 0.000 1.486 117 E CB 0.028 29.711 29.700 -0.029 0.000 1.466 117 E HN 0.202 nan 8.360 nan 0.000 0.473 118 E N 3.311 123.496 120.200 -0.024 0.000 3.024 118 E HA -0.196 4.155 4.350 0.000 0.000 0.224 118 E C -0.539 176.049 176.600 -0.020 0.000 1.135 118 E CA 0.600 56.990 56.400 -0.016 0.000 0.934 118 E CB -0.123 29.578 29.700 0.001 0.000 0.977 118 E HN 0.391 nan 8.360 nan 0.000 0.537 119 Q N 3.019 122.800 119.800 -0.031 0.000 2.309 119 Q HA 0.613 4.953 4.340 0.000 0.000 0.273 119 Q C -0.946 175.019 176.000 -0.058 0.000 1.040 119 Q CA -0.934 54.844 55.803 -0.042 0.000 0.834 119 Q CB 2.065 30.787 28.738 -0.028 0.000 1.345 119 Q HN 0.365 nan 8.270 nan 0.000 0.414 120 E N 0.000 120.148 120.200 -0.087 0.000 2.725 120 E HA 0.000 4.350 4.350 0.000 0.000 0.291 120 E CA 0.000 56.344 56.400 -0.093 0.000 0.976 120 E CB 0.000 29.655 29.700 -0.074 0.000 0.812 120 E HN 0.000 nan 8.360 nan 0.000 0.440