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 2aen_1_B DATA FIRST_RESID 60 DATA SEQUENCE TVEPVLDGPY QPTTFKPPND YWLLISSNTN GVVYESTNNN DFWTAVIAVE DATA SEQUENCE PHVSQTNRQY ILFGENKQFN VENNSDKWKF FEMFKGSSQG DFSNRRTLTS DATA SEQUENCE SNRLVGMLKY GGRVWTFHGE TPRATTDSSN TADLNNISII IHSEFYIIPR DATA SEQUENCE SQESKCNEYI NNGL 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 60 T HA 0.000 nan 4.350 nan 0.000 0.228 60 T C 0.000 174.696 174.700 -0.006 0.000 1.109 60 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 60 T CB 0.000 68.863 68.868 -0.009 0.000 0.612 61 V N 1.877 121.788 119.914 -0.005 0.000 2.524 61 V HA 0.732 4.850 4.120 -0.003 0.000 0.297 61 V C -1.198 174.895 176.094 -0.002 0.000 1.035 61 V CA -0.557 61.740 62.300 -0.003 0.000 0.867 61 V CB 1.679 33.500 31.823 -0.003 0.000 1.004 61 V HN 0.975 nan 8.190 nan 0.000 0.426 62 E N 3.763 123.964 120.200 0.000 0.000 2.314 62 E HA 0.588 4.936 4.350 -0.003 0.000 0.272 62 E C -2.606 173.999 176.600 0.009 0.000 0.884 62 E CA -1.759 54.644 56.400 0.005 0.000 0.753 62 E CB 2.276 31.979 29.700 0.005 0.000 1.213 62 E HN 0.469 nan 8.360 nan 0.000 0.432 63 P HA 0.094 nan 4.420 nan 0.000 0.269 63 P C -0.176 177.136 177.300 0.020 0.000 1.215 63 P CA -0.485 62.626 63.100 0.017 0.000 0.780 63 P CB 0.370 32.086 31.700 0.027 0.000 0.898 64 V N 0.295 120.213 119.914 0.005 0.000 3.036 64 V HA 0.311 4.429 4.120 -0.003 0.000 0.308 64 V C 0.287 176.376 176.094 -0.007 0.000 1.070 64 V CA -0.977 61.313 62.300 -0.017 0.000 1.056 64 V CB 0.129 31.930 31.823 -0.038 0.000 1.084 64 V HN 0.307 nan 8.190 nan 0.000 0.471 65 L N 1.298 122.480 121.223 -0.068 0.000 2.506 65 L HA 0.167 4.505 4.340 -0.003 0.000 0.281 65 L C 0.458 177.377 176.870 0.080 0.000 1.228 65 L CA 0.148 54.971 54.840 -0.028 0.000 0.850 65 L CB 0.003 41.897 42.059 -0.274 0.000 1.110 65 L HN 0.822 nan 8.230 nan 0.000 0.496 66 D N 1.784 122.277 120.400 0.154 0.000 2.346 66 D HA 0.481 5.119 4.640 -0.003 0.000 0.260 66 D C 0.199 176.603 176.300 0.174 0.000 1.252 66 D CA 0.967 55.059 54.000 0.152 0.000 0.895 66 D CB 0.507 41.439 40.800 0.220 0.000 1.097 66 D HN 0.676 nan 8.370 nan 0.000 0.489 67 G N 3.429 112.159 108.800 -0.117 0.000 2.340 67 G HA2 0.106 4.064 3.960 -0.003 0.000 0.282 67 G HA3 0.106 4.064 3.960 -0.003 0.000 0.282 67 G C -2.859 171.845 174.900 -0.328 0.000 1.312 67 G CA -0.905 43.910 45.100 -0.476 0.000 0.942 67 G HN 0.420 nan 8.290 nan 0.000 0.495 68 P HA 0.478 nan 4.420 nan 0.000 0.287 68 P C -1.076 175.766 177.300 -0.764 0.000 1.307 68 P CA -0.155 62.430 63.100 -0.858 0.000 0.777 68 P CB 0.309 31.611 31.700 -0.663 0.000 0.883 69 Y N 1.285 121.074 120.300 -0.852 0.000 2.411 69 Y HA 0.081 4.629 4.550 -0.004 0.000 0.333 69 Y C 1.573 177.102 175.900 -0.619 0.000 1.186 69 Y CA 0.224 57.819 58.100 -0.842 0.000 1.381 69 Y CB 0.536 38.126 38.460 -1.450 0.000 1.273 69 Y HN 0.308 nan 8.280 nan 0.000 0.546 70 Q N 3.624 123.321 119.800 -0.172 0.000 2.249 70 Q HA 0.331 4.669 4.340 -0.003 0.000 0.226 70 Q C -2.321 173.746 176.000 0.112 0.000 0.983 70 Q CA -2.289 53.485 55.803 -0.048 0.000 0.930 70 Q CB 0.249 28.954 28.738 -0.056 0.000 1.193 70 Q HN 0.394 nan 8.270 nan 0.000 0.508 71 P HA 0.025 nan 4.420 nan 0.000 0.265 71 P C -0.489 176.881 177.300 0.118 0.000 1.187 71 P CA 0.621 63.812 63.100 0.151 0.000 0.766 71 P CB 0.559 32.307 31.700 0.080 0.000 0.820 72 T N 1.019 115.649 114.554 0.126 0.000 2.749 72 T HA 0.430 4.778 4.350 -0.003 0.000 0.310 72 T C -1.392 173.355 174.700 0.079 0.000 1.496 72 T CA -0.450 61.707 62.100 0.096 0.000 1.006 72 T CB 0.777 69.719 68.868 0.123 0.000 1.457 72 T HN 0.152 nan 8.240 nan 0.000 0.497 73 T N 2.675 117.279 114.554 0.082 0.000 2.797 73 T HA 0.731 5.078 4.350 -0.003 0.000 0.279 73 T C -1.616 173.194 174.700 0.184 0.000 0.991 73 T CA -0.346 61.817 62.100 0.105 0.000 0.979 73 T CB 0.587 69.503 68.868 0.079 0.000 0.943 73 T HN 0.397 nan 8.240 nan 0.000 0.444 74 F N 2.754 122.683 119.950 -0.035 0.000 2.581 74 F HA 0.479 5.004 4.527 -0.004 0.000 0.311 74 F C -0.723 175.039 175.800 -0.063 0.000 1.113 74 F CA -1.763 56.206 58.000 -0.052 0.000 0.935 74 F CB 1.787 40.733 39.000 -0.088 0.000 1.232 74 F HN 0.386 nan 8.300 nan 0.000 0.445 75 K N 7.530 127.804 120.400 -0.210 0.000 2.257 75 K HA 0.435 4.753 4.320 -0.003 0.000 0.270 75 K C -2.643 173.460 176.600 -0.828 0.000 1.098 75 K CA -1.680 54.380 56.287 -0.379 0.000 0.943 75 K CB 0.541 32.932 32.500 -0.182 0.000 1.316 75 K HN 0.269 nan 8.250 nan 0.000 0.447 76 P HA 0.129 nan 4.420 nan 0.000 0.271 76 P C -2.590 174.410 177.300 -0.501 0.000 1.218 76 P CA -1.231 61.205 63.100 -1.108 0.000 0.780 76 P CB 0.262 31.577 31.700 -0.642 0.000 0.901 77 P HA 0.093 nan 4.420 nan 0.000 0.274 77 P C -0.472 176.838 177.300 0.016 0.000 1.231 77 P CA -0.106 62.943 63.100 -0.085 0.000 0.790 77 P CB 0.533 32.226 31.700 -0.012 0.000 0.951 78 N N 1.669 120.387 118.700 0.031 0.000 2.415 78 N HA 0.020 4.758 4.740 -0.003 0.000 0.248 78 N C 0.431 175.994 175.510 0.088 0.000 1.271 78 N CA 0.492 53.562 53.050 0.034 0.000 0.913 78 N CB -0.468 38.028 38.487 0.016 0.000 1.129 78 N HN 0.440 nan 8.380 nan 0.000 0.444 79 D N -0.833 119.557 120.400 -0.017 0.000 3.099 79 D HA -0.220 4.418 4.640 -0.003 0.000 0.213 79 D C -1.028 175.021 176.300 -0.417 0.000 1.121 79 D CA 1.056 54.937 54.000 -0.198 0.000 0.951 79 D CB -1.661 39.025 40.800 -0.191 0.000 1.102 79 D HN 0.469 nan 8.370 nan 0.000 0.423 80 Y N -0.933 119.310 120.300 -0.095 0.000 2.376 80 Y HA 0.462 5.009 4.550 -0.004 0.000 0.340 80 Y C 0.211 176.084 175.900 -0.044 0.000 0.965 80 Y CA -1.105 56.990 58.100 -0.009 0.000 1.078 80 Y CB 0.869 39.372 38.460 0.071 0.000 1.193 80 Y HN -0.170 nan 8.280 nan 0.000 0.452 81 W N 4.677 126.099 121.300 0.204 0.000 2.216 81 W HA 0.449 5.107 4.660 -0.004 0.000 0.326 81 W C -0.683 175.988 176.519 0.253 0.000 1.319 81 W CA -0.307 57.160 57.345 0.204 0.000 1.213 81 W CB 0.524 30.102 29.460 0.197 0.000 1.171 81 W HN 0.238 nan 8.180 nan 0.000 0.557 82 L N 5.597 127.096 121.223 0.461 0.000 2.264 82 L HA 0.352 4.690 4.340 -0.003 0.000 0.289 82 L C -0.387 176.735 176.870 0.420 0.000 1.044 82 L CA -1.060 54.020 54.840 0.400 0.000 0.807 82 L CB 0.493 42.640 42.059 0.146 0.000 1.192 82 L HN 0.213 nan 8.230 nan 0.000 0.425 83 L N 6.008 127.489 121.223 0.430 0.000 2.283 83 L HA 0.499 4.837 4.340 -0.003 0.000 0.281 83 L C -0.409 176.669 176.870 0.348 0.000 1.033 83 L CA 0.121 55.154 54.840 0.322 0.000 0.848 83 L CB 0.686 42.904 42.059 0.265 0.000 1.226 83 L HN 0.396 nan 8.230 nan 0.000 0.429 84 I N 3.394 124.104 120.570 0.232 0.000 2.336 84 I HA 0.281 4.449 4.170 -0.003 0.000 0.292 84 I C 0.239 176.422 176.117 0.110 0.000 0.991 84 I CA -0.294 61.136 61.300 0.215 0.000 1.227 84 I CB 1.681 39.786 38.000 0.175 0.000 1.366 84 I HN 0.545 nan 8.210 nan 0.000 0.466 85 S N 4.930 120.705 115.700 0.125 0.000 2.434 85 S HA 0.235 4.703 4.470 -0.003 0.000 0.318 85 S C -0.163 174.445 174.600 0.014 0.000 1.062 85 S CA -0.431 57.802 58.200 0.055 0.000 1.116 85 S CB 0.586 63.863 63.200 0.128 0.000 0.977 85 S HN 0.626 nan 8.310 nan 0.000 0.480 86 S N 3.754 119.422 115.700 -0.053 0.000 2.489 86 S HA 0.292 4.760 4.470 -0.003 0.000 0.277 86 S C 0.756 175.286 174.600 -0.118 0.000 1.230 86 S CA -0.681 57.500 58.200 -0.031 0.000 1.053 86 S CB 0.082 63.313 63.200 0.052 0.000 0.955 86 S HN 0.883 nan 8.310 nan 0.000 0.488 87 N N 3.244 121.899 118.700 -0.074 0.000 2.200 87 N HA 0.176 4.914 4.740 -0.003 0.000 0.224 87 N C -0.138 175.339 175.510 -0.054 0.000 1.179 87 N CA -0.349 52.645 53.050 -0.092 0.000 0.877 87 N CB 0.705 39.177 38.487 -0.025 0.000 1.072 87 N HN 0.473 nan 8.380 nan 0.000 0.519 88 T N -0.211 114.319 114.554 -0.041 0.000 2.718 88 T HA 0.303 4.651 4.350 -0.003 0.000 0.306 88 T C -1.525 173.295 174.700 0.199 0.000 1.485 88 T CA -0.706 61.457 62.100 0.105 0.000 0.997 88 T CB 0.792 69.737 68.868 0.127 0.000 1.504 88 T HN 0.299 nan 8.240 nan 0.000 0.497 89 N N 0.641 119.565 118.700 0.373 0.000 2.364 89 N HA 0.710 5.448 4.740 -0.003 0.000 0.264 89 N C 0.846 176.517 175.510 0.269 0.000 1.263 89 N CA 0.714 54.011 53.050 0.411 0.000 0.959 89 N CB -0.060 38.644 38.487 0.360 0.000 1.204 89 N HN 1.343 nan 8.380 nan 0.000 0.550 90 G N -1.897 107.074 108.800 0.286 0.000 2.445 90 G HA2 -0.138 3.820 3.960 -0.003 0.000 0.212 90 G HA3 -0.138 3.820 3.960 -0.003 0.000 0.212 90 G C -1.295 173.679 174.900 0.125 0.000 1.217 90 G CA -0.225 45.058 45.100 0.305 0.000 1.002 90 G HN 0.802 nan 8.290 nan 0.000 0.574 91 V N 1.309 121.241 119.914 0.030 0.000 2.488 91 V HA 0.361 4.479 4.120 -0.003 0.000 0.277 91 V C 1.633 177.501 176.094 -0.376 0.000 1.046 91 V CA 0.289 62.431 62.300 -0.262 0.000 0.986 91 V CB 1.044 32.638 31.823 -0.383 0.000 0.989 91 V HN 0.852 nan 8.190 nan 0.000 0.475 92 V N 4.746 124.501 119.914 -0.265 0.000 2.426 92 V HA 0.095 4.213 4.120 -0.003 0.000 0.242 92 V C 0.275 176.355 176.094 -0.023 0.000 1.036 92 V CA 1.169 63.419 62.300 -0.083 0.000 1.044 92 V CB -0.414 31.433 31.823 0.039 0.000 0.688 92 V HN 0.948 nan 8.190 nan 0.000 0.462 93 Y N -1.238 118.965 120.300 -0.162 0.000 2.656 93 Y HA 0.750 5.298 4.550 -0.003 0.000 0.334 93 Y C -1.305 174.548 175.900 -0.078 0.000 1.179 93 Y CA -2.140 55.939 58.100 -0.035 0.000 1.050 93 Y CB 0.996 39.483 38.460 0.046 0.000 1.308 93 Y HN 0.085 nan 8.280 nan 0.000 0.456 94 E N 1.470 121.832 120.200 0.269 0.000 2.255 94 E HA 0.494 4.842 4.350 -0.003 0.000 0.256 94 E C -1.535 175.285 176.600 0.367 0.000 0.887 94 E CA -0.909 55.500 56.400 0.015 0.000 0.782 94 E CB 2.044 31.445 29.700 -0.499 0.000 1.214 94 E HN 0.599 nan 8.360 nan 0.000 0.417 95 S N 2.747 118.847 115.700 0.668 0.000 2.478 95 S HA 0.634 5.102 4.470 -0.003 0.000 0.312 95 S C -0.827 174.111 174.600 0.563 0.000 1.094 95 S CA -0.275 58.265 58.200 0.566 0.000 1.081 95 S CB 1.483 65.017 63.200 0.557 0.000 1.007 95 S HN 0.433 nan 8.310 nan 0.000 0.475 96 T N 2.437 117.160 114.554 0.282 0.000 2.853 96 T HA 0.403 4.751 4.350 -0.003 0.000 0.311 96 T C -0.269 174.315 174.700 -0.192 0.000 1.307 96 T CA -0.631 61.389 62.100 -0.133 0.000 1.019 96 T CB 0.941 69.348 68.868 -0.767 0.000 1.264 96 T HN 0.697 nan 8.240 nan 0.000 0.497 97 N N 1.674 120.166 118.700 -0.347 0.000 2.205 97 N HA 0.153 4.891 4.740 -0.003 0.000 0.201 97 N C 0.268 175.559 175.510 -0.365 0.000 1.128 97 N CA -0.014 52.866 53.050 -0.283 0.000 0.867 97 N CB -0.617 37.748 38.487 -0.203 0.000 0.996 97 N HN 0.754 nan 8.380 nan 0.000 0.503 98 N N -1.219 117.075 118.700 -0.676 0.000 2.714 98 N HA -0.270 4.468 4.740 -0.003 0.000 0.250 98 N C 0.028 175.389 175.510 -0.248 0.000 1.117 98 N CA 1.202 53.969 53.050 -0.472 0.000 0.719 98 N CB -1.184 37.235 38.487 -0.113 0.000 1.081 98 N HN 0.538 nan 8.380 nan 0.000 0.557 99 N N -0.107 118.359 118.700 -0.390 0.000 3.411 99 N HA 0.045 4.783 4.740 -0.003 0.000 0.236 99 N C -0.074 175.479 175.510 0.070 0.000 1.053 99 N CA 1.204 54.215 53.050 -0.065 0.000 1.133 99 N CB 0.272 38.716 38.487 -0.071 0.000 1.460 99 N HN 0.180 nan 8.380 nan 0.000 0.724 100 D N -1.179 119.228 120.400 0.012 0.000 2.556 100 D HA 0.176 4.814 4.640 -0.003 0.000 0.237 100 D C -0.824 175.638 176.300 0.271 0.000 1.296 100 D CA -0.299 53.815 54.000 0.189 0.000 0.807 100 D CB -0.434 40.455 40.800 0.148 0.000 1.084 100 D HN 0.216 nan 8.370 nan 0.000 0.510 101 F N 1.070 120.945 119.950 -0.125 0.000 2.617 101 F HA 0.513 5.039 4.527 -0.003 0.000 0.325 101 F C -1.895 173.741 175.800 -0.274 0.000 1.179 101 F CA -0.602 57.391 58.000 -0.013 0.000 0.965 101 F CB 1.360 40.373 39.000 0.023 0.000 1.232 101 F HN -0.143 nan 8.300 nan 0.000 0.461 102 W N 5.702 126.599 121.300 -0.671 0.000 2.715 102 W HA 0.434 5.092 4.660 -0.003 0.000 0.331 102 W C -1.208 175.087 176.519 -0.374 0.000 1.031 102 W CA -0.779 56.266 57.345 -0.501 0.000 1.237 102 W CB 2.623 31.653 29.460 -0.716 0.000 1.378 102 W HN 0.309 nan 8.180 nan 0.000 0.454 103 T N 2.325 117.021 114.554 0.236 0.000 2.879 103 T HA 0.587 4.935 4.350 -0.003 0.000 0.290 103 T C -0.480 174.508 174.700 0.479 0.000 0.993 103 T CA -0.339 61.973 62.100 0.354 0.000 0.975 103 T CB 1.716 70.774 68.868 0.317 0.000 0.981 103 T HN 0.405 nan 8.240 nan 0.000 0.439 104 A N 2.886 125.867 122.820 0.269 0.000 2.342 104 A HA 0.824 5.142 4.320 -0.003 0.000 0.323 104 A C -0.540 176.869 177.584 -0.292 0.000 1.125 104 A CA -0.636 51.353 52.037 -0.080 0.000 0.785 104 A CB 1.081 19.973 19.000 -0.179 0.000 1.221 104 A HN 0.661 nan 8.150 nan 0.000 0.463 105 V N 4.072 123.653 119.914 -0.556 0.000 2.398 105 V HA 0.365 4.483 4.120 -0.003 0.000 0.286 105 V C -0.452 175.464 176.094 -0.296 0.000 1.026 105 V CA -0.446 61.602 62.300 -0.420 0.000 0.868 105 V CB 1.257 32.739 31.823 -0.568 0.000 0.982 105 V HN 0.698 nan 8.190 nan 0.000 0.443 106 I N 3.964 124.411 120.570 -0.206 0.000 2.404 106 I HA 0.627 4.795 4.170 -0.003 0.000 0.293 106 I C 0.397 176.529 176.117 0.024 0.000 0.992 106 I CA -0.505 60.658 61.300 -0.229 0.000 1.149 106 I CB 1.731 39.384 38.000 -0.578 0.000 1.315 106 I HN 0.668 nan 8.210 nan 0.000 0.446 107 A N 6.790 129.657 122.820 0.078 0.000 2.276 107 A HA 0.718 5.036 4.320 -0.003 0.000 0.316 107 A C -0.619 177.055 177.584 0.151 0.000 1.229 107 A CA -0.446 51.634 52.037 0.071 0.000 0.851 107 A CB 0.890 20.033 19.000 0.238 0.000 1.165 107 A HN 0.430 nan 8.150 nan 0.000 0.513 108 V N 4.398 124.341 119.914 0.049 0.000 2.444 108 V HA 0.292 4.410 4.120 -0.003 0.000 0.294 108 V C 0.306 176.154 176.094 -0.410 0.000 1.022 108 V CA -0.838 61.449 62.300 -0.021 0.000 0.850 108 V CB 1.405 33.296 31.823 0.113 0.000 0.992 108 V HN 1.065 nan 8.190 nan 0.000 0.426 109 E N 5.856 125.582 120.200 -0.790 0.000 2.425 109 E HA 0.184 4.532 4.350 -0.003 0.000 0.258 109 E C -2.656 173.407 176.600 -0.896 0.000 1.151 109 E CA -1.657 53.785 56.400 -1.598 0.000 0.958 109 E CB 0.110 29.137 29.700 -1.123 0.000 0.968 109 E HN 0.325 nan 8.360 nan 0.000 0.451 110 P HA -0.052 nan 4.420 nan 0.000 0.267 110 P C -0.695 176.441 177.300 -0.273 0.000 1.200 110 P CA 0.509 63.300 63.100 -0.514 0.000 0.772 110 P CB 0.080 31.547 31.700 -0.388 0.000 0.855 111 H N -1.891 117.082 119.070 -0.161 0.000 2.819 111 H HA -0.111 4.443 4.556 -0.004 0.000 0.323 111 H C -0.742 174.526 175.328 -0.099 0.000 1.243 111 H CA 0.122 56.107 56.048 -0.105 0.000 1.163 111 H CB -2.184 27.527 29.762 -0.086 0.000 1.493 111 H HN 0.106 nan 8.280 nan 0.000 0.434 112 V N 1.488 121.383 119.914 -0.032 0.000 2.350 112 V HA 0.168 4.286 4.120 -0.003 0.000 0.276 112 V C 0.835 176.925 176.094 -0.007 0.000 1.028 112 V CA -0.309 61.973 62.300 -0.031 0.000 0.860 112 V CB 1.808 33.594 31.823 -0.061 0.000 0.990 112 V HN 0.386 nan 8.190 nan 0.000 0.453 113 S N 3.410 119.112 115.700 0.002 0.000 2.579 113 S HA 0.156 4.623 4.470 -0.003 0.000 0.275 113 S C 0.161 174.759 174.600 -0.004 0.000 1.345 113 S CA -0.311 57.891 58.200 0.004 0.000 1.031 113 S CB 0.675 63.876 63.200 0.003 0.000 0.892 113 S HN 0.819 nan 8.310 nan 0.000 0.529 114 Q N 1.654 121.452 119.800 -0.003 0.000 2.320 114 Q HA 0.168 4.506 4.340 -0.003 0.000 0.311 114 Q C -0.130 175.866 176.000 -0.007 0.000 1.083 114 Q CA 1.010 56.810 55.803 -0.006 0.000 1.001 114 Q CB -0.077 28.659 28.738 -0.003 0.000 1.074 114 Q HN 0.655 nan 8.270 nan 0.000 0.379 115 T N 3.642 118.192 114.554 -0.007 0.000 2.749 115 T HA 0.319 4.667 4.350 -0.003 0.000 0.310 115 T C -1.576 173.123 174.700 -0.001 0.000 1.496 115 T CA -0.881 61.214 62.100 -0.007 0.000 1.006 115 T CB 0.831 69.691 68.868 -0.013 0.000 1.457 115 T HN 0.692 nan 8.240 nan 0.000 0.497 116 N N 2.223 120.918 118.700 -0.009 0.000 2.430 116 N HA 0.352 5.090 4.740 -0.003 0.000 0.265 116 N C -0.750 174.743 175.510 -0.028 0.000 1.100 116 N CA 0.052 53.097 53.050 -0.009 0.000 0.961 116 N CB 0.408 38.879 38.487 -0.026 0.000 1.075 116 N HN 0.484 nan 8.380 nan 0.000 0.478 117 R N 2.020 122.514 120.500 -0.011 0.000 2.670 117 R HA 0.272 4.610 4.340 -0.003 0.000 0.289 117 R C -0.655 175.497 176.300 -0.247 0.000 0.965 117 R CA -0.758 55.256 56.100 -0.144 0.000 0.899 117 R CB 2.140 32.360 30.300 -0.134 0.000 1.173 117 R HN 0.571 nan 8.270 nan 0.000 0.456 118 Q N 1.986 121.516 119.800 -0.450 0.000 2.309 118 Q HA 0.441 4.779 4.340 -0.003 0.000 0.264 118 Q C -1.659 173.983 176.000 -0.596 0.000 1.008 118 Q CA -0.581 55.015 55.803 -0.344 0.000 0.853 118 Q CB 1.314 29.943 28.738 -0.181 0.000 1.314 118 Q HN 0.522 nan 8.270 nan 0.000 0.448 119 Y N 1.512 121.848 120.300 0.060 0.000 2.562 119 Y HA 0.470 5.019 4.550 -0.003 0.000 0.345 119 Y C -0.644 175.279 175.900 0.038 0.000 1.045 119 Y CA -0.948 57.186 58.100 0.056 0.000 1.028 119 Y CB 1.536 40.042 38.460 0.077 0.000 1.297 119 Y HN 0.472 nan 8.280 nan 0.000 0.463 120 I N 4.195 124.876 120.570 0.184 0.000 2.304 120 I HA 0.312 4.480 4.170 -0.003 0.000 0.291 120 I C -0.964 175.206 176.117 0.087 0.000 1.018 120 I CA -0.251 61.124 61.300 0.125 0.000 1.260 120 I CB 0.474 38.537 38.000 0.105 0.000 1.390 120 I HN 0.301 nan 8.210 nan 0.000 0.475 121 L N 7.458 128.732 121.223 0.084 0.000 2.319 121 L HA 0.434 4.772 4.340 -0.003 0.000 0.281 121 L C -0.511 176.497 176.870 0.231 0.000 1.005 121 L CA -0.803 54.036 54.840 -0.001 0.000 0.828 121 L CB 0.810 42.851 42.059 -0.029 0.000 1.227 121 L HN 0.573 nan 8.230 nan 0.000 0.415 122 F N 2.366 122.448 119.950 0.219 0.000 3.067 122 F HA -0.252 4.273 4.527 -0.004 0.000 0.279 122 F C 1.483 177.395 175.800 0.187 0.000 0.945 122 F CA 0.883 59.032 58.000 0.248 0.000 0.948 122 F CB -1.852 37.370 39.000 0.370 0.000 0.898 122 F HN 0.893 nan 8.300 nan 0.000 0.746 123 G N -0.656 108.279 108.800 0.225 0.000 2.162 123 G HA2 -0.297 3.661 3.960 -0.003 0.000 0.260 123 G HA3 -0.297 3.661 3.960 -0.003 0.000 0.260 123 G C -0.025 174.964 174.900 0.149 0.000 0.976 123 G CA 0.315 45.516 45.100 0.169 0.000 0.655 123 G HN 0.566 nan 8.290 nan 0.000 0.533 124 E N 0.531 120.835 120.200 0.173 0.000 2.199 124 E HA 0.331 4.679 4.350 -0.003 0.000 0.269 124 E C -0.503 176.163 176.600 0.110 0.000 0.899 124 E CA -0.957 55.525 56.400 0.136 0.000 0.772 124 E CB 0.843 30.638 29.700 0.159 0.000 1.155 124 E HN 0.200 nan 8.360 nan 0.000 0.408 125 N N 3.186 121.927 118.700 0.068 0.000 2.452 125 N HA 0.115 4.853 4.740 -0.003 0.000 0.266 125 N C -0.768 174.751 175.510 0.016 0.000 1.175 125 N CA 0.430 53.505 53.050 0.042 0.000 0.945 125 N CB 0.730 39.225 38.487 0.014 0.000 1.063 125 N HN 0.277 nan 8.380 nan 0.000 0.472 126 K N 1.957 122.364 120.400 0.011 0.000 2.427 126 K HA 0.332 4.650 4.320 -0.003 0.000 0.252 126 K C -0.538 175.938 176.600 -0.206 0.000 0.931 126 K CA -0.601 55.615 56.287 -0.117 0.000 0.793 126 K CB 2.318 34.766 32.500 -0.087 0.000 1.211 126 K HN 0.371 nan 8.250 nan 0.000 0.426 127 Q N 1.837 121.382 119.800 -0.424 0.000 2.306 127 Q HA 0.568 4.906 4.340 -0.003 0.000 0.265 127 Q C -1.124 174.445 176.000 -0.719 0.000 1.022 127 Q CA -0.802 54.789 55.803 -0.354 0.000 0.853 127 Q CB 1.639 30.261 28.738 -0.193 0.000 1.327 127 Q HN 0.359 nan 8.270 nan 0.000 0.449 128 F N 0.034 120.025 119.950 0.069 0.000 2.599 128 F HA 0.349 4.875 4.527 -0.002 0.000 0.311 128 F C -0.082 175.718 175.800 0.000 0.000 1.076 128 F CA -1.178 56.840 58.000 0.031 0.000 0.937 128 F CB 1.466 40.476 39.000 0.016 0.000 1.282 128 F HN 0.325 nan 8.300 nan 0.000 0.460 129 N N 1.755 120.547 118.700 0.153 0.000 2.406 129 N HA 0.394 5.132 4.740 -0.003 0.000 0.251 129 N C -1.062 174.457 175.510 0.016 0.000 1.069 129 N CA 0.007 53.093 53.050 0.059 0.000 0.947 129 N CB 1.628 40.132 38.487 0.029 0.000 1.111 129 N HN 0.236 nan 8.380 nan 0.000 0.497 130 V N 1.692 121.603 119.914 -0.004 0.000 2.628 130 V HA 0.460 4.578 4.120 -0.003 0.000 0.306 130 V C 0.071 176.127 176.094 -0.063 0.000 1.045 130 V CA -0.696 61.554 62.300 -0.083 0.000 0.905 130 V CB 2.218 34.030 31.823 -0.019 0.000 0.997 130 V HN 0.610 nan 8.190 nan 0.000 0.436 131 E N 3.388 123.537 120.200 -0.084 0.000 2.352 131 E HA 0.463 4.811 4.350 -0.003 0.000 0.280 131 E C -1.699 174.912 176.600 0.018 0.000 0.930 131 E CA -0.674 55.712 56.400 -0.025 0.000 0.765 131 E CB 2.066 31.759 29.700 -0.011 0.000 1.219 131 E HN 0.633 nan 8.360 nan 0.000 0.434 132 N N 3.382 122.085 118.700 0.003 0.000 2.607 132 N HA 0.219 4.957 4.740 -0.003 0.000 0.271 132 N C -0.941 174.526 175.510 -0.072 0.000 1.142 132 N CA -0.373 52.671 53.050 -0.010 0.000 0.810 132 N CB 0.842 39.295 38.487 -0.055 0.000 1.306 132 N HN 0.466 nan 8.380 nan 0.000 0.536 133 N N 0.146 118.818 118.700 -0.046 0.000 2.521 133 N HA -0.040 4.698 4.740 -0.003 0.000 0.188 133 N C 0.378 175.795 175.510 -0.154 0.000 1.146 133 N CA 0.246 53.272 53.050 -0.039 0.000 0.893 133 N CB 0.179 38.670 38.487 0.007 0.000 0.975 133 N HN 0.675 nan 8.380 nan 0.000 0.451 134 S N 0.370 115.918 115.700 -0.254 0.000 2.713 134 S HA 0.195 4.663 4.470 -0.003 0.000 0.283 134 S C 0.728 174.968 174.600 -0.601 0.000 1.161 134 S CA -0.662 57.361 58.200 -0.295 0.000 0.999 134 S CB 1.601 64.709 63.200 -0.154 0.000 1.039 134 S HN 0.154 nan 8.310 nan 0.000 0.548 135 D N -0.438 119.753 120.400 -0.348 0.000 2.340 135 D HA 0.111 4.749 4.640 -0.003 0.000 0.220 135 D C 0.072 176.298 176.300 -0.124 0.000 1.039 135 D CA 0.206 54.067 54.000 -0.233 0.000 0.866 135 D CB -0.118 40.696 40.800 0.024 0.000 0.913 135 D HN 0.463 nan 8.370 nan 0.000 0.523 136 K N -0.382 119.946 120.400 -0.120 0.000 2.166 136 K HA 0.331 4.649 4.320 -0.003 0.000 0.245 136 K C -0.610 175.947 176.600 -0.072 0.000 0.967 136 K CA -0.941 55.344 56.287 -0.003 0.000 0.863 136 K CB 1.165 33.691 32.500 0.043 0.000 1.107 136 K HN -0.085 nan 8.250 nan 0.000 0.436 137 W N 1.758 123.010 121.300 -0.079 0.000 2.150 137 W HA 0.148 4.806 4.660 -0.003 0.000 0.341 137 W C 0.239 176.565 176.519 -0.322 0.000 1.276 137 W CA 0.202 57.419 57.345 -0.214 0.000 1.238 137 W CB 0.505 29.853 29.460 -0.186 0.000 1.128 137 W HN 0.191 nan 8.180 nan 0.000 0.581 138 K N 2.390 122.594 120.400 -0.326 0.000 2.324 138 K HA 0.486 4.804 4.320 -0.003 0.000 0.253 138 K C -1.578 174.565 176.600 -0.763 0.000 0.932 138 K CA -0.929 55.072 56.287 -0.477 0.000 0.799 138 K CB 1.602 33.814 32.500 -0.481 0.000 1.154 138 K HN 0.162 nan 8.250 nan 0.000 0.425 139 F N 2.899 122.649 119.950 -0.334 0.000 2.445 139 F HA 0.406 4.931 4.527 -0.003 0.000 0.348 139 F C -0.602 174.999 175.800 -0.332 0.000 1.125 139 F CA -0.727 57.161 58.000 -0.185 0.000 0.983 139 F CB 0.780 39.750 39.000 -0.050 0.000 1.198 139 F HN 0.319 nan 8.300 nan 0.000 0.436 140 F N 1.652 121.619 119.950 0.028 0.000 2.411 140 F HA 0.364 4.890 4.527 -0.002 0.000 0.352 140 F C 0.376 176.125 175.800 -0.085 0.000 1.123 140 F CA -0.886 57.086 58.000 -0.047 0.000 1.044 140 F CB 1.139 40.046 39.000 -0.155 0.000 1.135 140 F HN 0.375 nan 8.300 nan 0.000 0.461 141 E N 4.211 124.486 120.200 0.125 0.000 2.152 141 E HA 0.275 4.623 4.350 -0.003 0.000 0.285 141 E C -0.601 176.057 176.600 0.097 0.000 1.043 141 E CA -0.500 55.950 56.400 0.084 0.000 0.839 141 E CB 0.759 30.538 29.700 0.131 0.000 1.069 141 E HN 0.321 nan 8.360 nan 0.000 0.399 142 M N 3.817 123.448 119.600 0.052 0.000 2.101 142 M HA 0.339 4.817 4.480 -0.003 0.000 0.340 142 M C -0.788 175.764 176.300 0.421 0.000 1.057 142 M CA -0.734 54.636 55.300 0.115 0.000 0.984 142 M CB 0.081 32.541 32.600 -0.233 0.000 1.560 142 M HN 0.406 nan 8.290 nan 0.000 0.435 143 F N 4.776 124.897 119.950 0.286 0.000 2.508 143 F HA 0.709 5.234 4.527 -0.003 0.000 0.325 143 F C -0.546 175.256 175.800 0.004 0.000 1.090 143 F CA -0.593 57.493 58.000 0.144 0.000 0.945 143 F CB 1.279 40.272 39.000 -0.011 0.000 1.156 143 F HN 0.597 nan 8.300 nan 0.000 0.463 144 K N 2.786 122.496 120.400 -1.151 0.000 2.477 144 K HA 0.705 5.023 4.320 -0.003 0.000 0.255 144 K C -0.408 175.369 176.600 -1.373 0.000 0.952 144 K CA -0.893 54.669 56.287 -1.207 0.000 0.826 144 K CB 1.901 33.643 32.500 -1.263 0.000 1.331 144 K HN 0.671 nan 8.250 nan 0.000 0.437 145 G N 0.161 108.533 108.800 -0.714 0.000 3.159 145 G HA2 0.138 4.096 3.960 -0.003 0.000 0.232 145 G HA3 0.138 4.096 3.960 -0.003 0.000 0.232 145 G C -0.305 174.576 174.900 -0.031 0.000 1.116 145 G CA 0.129 45.102 45.100 -0.212 0.000 0.767 145 G HN 0.742 nan 8.290 nan 0.000 0.547 146 S N -1.735 113.764 115.700 -0.335 0.000 2.579 146 S HA 0.521 4.988 4.470 -0.003 0.000 0.272 146 S C 0.853 174.862 174.600 -0.985 0.000 1.141 146 S CA 0.423 58.417 58.200 -0.343 0.000 0.843 146 S CB 1.448 64.524 63.200 -0.208 0.000 1.122 146 S HN 0.095 nan 8.310 nan 0.000 0.468 147 S N 0.504 115.751 115.700 -0.755 0.000 2.370 147 S HA -0.157 4.311 4.470 -0.003 0.000 0.226 147 S C 1.260 175.483 174.600 -0.629 0.000 1.033 147 S CA 1.492 59.205 58.200 -0.812 0.000 1.011 147 S CB -0.534 62.553 63.200 -0.190 0.000 0.852 147 S HN 0.693 nan 8.310 nan 0.000 0.457 148 Q N 0.593 120.143 119.800 -0.416 0.000 2.392 148 Q HA 0.254 4.591 4.340 -0.003 0.000 0.203 148 Q C 1.136 176.936 176.000 -0.333 0.000 0.917 148 Q CA 0.391 56.013 55.803 -0.302 0.000 0.939 148 Q CB -0.204 28.423 28.738 -0.184 0.000 1.063 148 Q HN 0.582 nan 8.270 nan 0.000 0.516 149 G N 0.993 109.523 108.800 -0.450 0.000 2.684 149 G HA2 0.108 4.065 3.960 -0.003 0.000 0.255 149 G HA3 0.108 4.065 3.960 -0.003 0.000 0.255 149 G C -0.357 174.286 174.900 -0.429 0.000 1.219 149 G CA -0.368 44.495 45.100 -0.397 0.000 0.901 149 G HN -0.005 nan 8.290 nan 0.000 0.548 150 D N -0.454 119.762 120.400 -0.306 0.000 2.175 150 D HA 0.294 4.932 4.640 -0.003 0.000 0.248 150 D C -0.258 175.903 176.300 -0.232 0.000 1.047 150 D CA 0.049 53.925 54.000 -0.206 0.000 0.883 150 D CB 1.448 42.202 40.800 -0.077 0.000 1.180 150 D HN 0.094 nan 8.370 nan 0.000 0.438 151 F N 1.142 121.090 119.950 -0.002 0.000 2.471 151 F HA 0.123 4.648 4.527 -0.004 0.000 0.353 151 F C 1.379 177.253 175.800 0.123 0.000 1.113 151 F CA 0.159 58.204 58.000 0.076 0.000 1.262 151 F CB 0.773 39.910 39.000 0.228 0.000 1.146 151 F HN 0.121 nan 8.300 nan 0.000 0.578 152 S N 2.209 118.094 115.700 0.308 0.000 2.570 152 S HA 0.318 4.785 4.470 -0.003 0.000 0.286 152 S C -0.856 173.861 174.600 0.196 0.000 1.099 152 S CA -1.227 57.106 58.200 0.221 0.000 0.913 152 S CB 1.557 64.854 63.200 0.162 0.000 1.085 152 S HN 0.703 nan 8.310 nan 0.000 0.480 153 N N 0.881 119.654 118.700 0.122 0.000 2.415 153 N HA 0.126 4.864 4.740 -0.003 0.000 0.250 153 N C 0.898 176.474 175.510 0.111 0.000 1.127 153 N CA -0.296 52.815 53.050 0.101 0.000 0.945 153 N CB 0.456 38.989 38.487 0.076 0.000 1.196 153 N HN 0.693 nan 8.380 nan 0.000 0.499 154 R N 3.144 123.711 120.500 0.112 0.000 2.100 154 R HA 0.116 4.454 4.340 -0.003 0.000 0.220 154 R C 0.098 176.407 176.300 0.015 0.000 1.091 154 R CA 0.941 57.068 56.100 0.045 0.000 0.986 154 R CB 0.390 30.692 30.300 0.003 0.000 0.888 154 R HN 0.576 nan 8.270 nan 0.000 0.444 155 R N -1.273 119.260 120.500 0.055 0.000 2.734 155 R HA 0.368 4.706 4.340 -0.003 0.000 0.271 155 R C -1.443 174.912 176.300 0.091 0.000 1.021 155 R CA -0.798 55.326 56.100 0.040 0.000 0.893 155 R CB 2.319 32.630 30.300 0.019 0.000 1.244 155 R HN -0.087 nan 8.270 nan 0.000 0.464 156 T N 1.446 116.047 114.554 0.078 0.000 2.952 156 T HA 0.385 4.733 4.350 -0.003 0.000 0.305 156 T C -1.612 173.117 174.700 0.048 0.000 1.064 156 T CA -0.654 61.427 62.100 -0.032 0.000 1.008 156 T CB 1.818 70.605 68.868 -0.135 0.000 1.078 156 T HN 0.307 nan 8.240 nan 0.000 0.459 157 L N 2.992 124.237 121.223 0.038 0.000 2.305 157 L HA 0.674 5.012 4.340 -0.003 0.000 0.284 157 L C -0.418 176.512 176.870 0.100 0.000 1.013 157 L CA 0.111 55.025 54.840 0.123 0.000 0.819 157 L CB 1.463 43.636 42.059 0.189 0.000 1.227 157 L HN 0.650 nan 8.230 nan 0.000 0.417 158 T N 3.505 118.102 114.554 0.071 0.000 2.758 158 T HA 0.596 4.944 4.350 -0.003 0.000 0.285 158 T C -0.620 174.154 174.700 0.124 0.000 0.981 158 T CA -0.390 61.745 62.100 0.058 0.000 0.965 158 T CB 0.957 69.827 68.868 0.004 0.000 0.927 158 T HN 0.609 nan 8.240 nan 0.000 0.448 159 S N 1.310 117.136 115.700 0.210 0.000 2.546 159 S HA 0.426 4.894 4.470 -0.003 0.000 0.272 159 S C 0.913 175.658 174.600 0.242 0.000 1.140 159 S CA -0.582 57.744 58.200 0.210 0.000 0.920 159 S CB 1.333 64.678 63.200 0.243 0.000 1.083 159 S HN 0.643 nan 8.310 nan 0.000 0.476 160 S N 3.270 119.062 115.700 0.154 0.000 2.593 160 S HA 0.151 4.619 4.470 -0.003 0.000 0.217 160 S C 0.695 175.366 174.600 0.118 0.000 0.966 160 S CA -0.060 58.235 58.200 0.159 0.000 0.914 160 S CB -0.291 62.971 63.200 0.103 0.000 0.776 160 S HN 0.690 nan 8.310 nan 0.000 0.523 161 N N 1.608 120.355 118.700 0.078 0.000 2.250 161 N HA 0.191 4.928 4.740 -0.003 0.000 0.190 161 N C -0.200 175.285 175.510 -0.042 0.000 1.116 161 N CA 0.045 53.099 53.050 0.007 0.000 0.881 161 N CB 0.003 38.475 38.487 -0.025 0.000 1.006 161 N HN 0.377 nan 8.380 nan 0.000 0.491 162 R N 0.257 120.750 120.500 -0.011 0.000 3.651 162 R HA -0.132 4.206 4.340 -0.003 0.000 0.292 162 R C -0.911 175.216 176.300 -0.289 0.000 1.161 162 R CA 0.474 56.514 56.100 -0.100 0.000 0.787 162 R CB -2.172 28.004 30.300 -0.206 0.000 1.249 162 R HN 0.206 nan 8.270 nan 0.000 0.476 163 L N 0.422 121.458 121.223 -0.313 0.000 2.362 163 L HA 0.683 5.021 4.340 -0.003 0.000 0.275 163 L C 0.470 177.123 176.870 -0.362 0.000 0.998 163 L CA -1.168 53.507 54.840 -0.275 0.000 0.820 163 L CB 2.002 43.961 42.059 -0.166 0.000 1.270 163 L HN -0.046 nan 8.230 nan 0.000 0.415 164 V N -0.646 119.107 119.914 -0.267 0.000 3.019 164 V HA 1.027 5.145 4.120 -0.003 0.000 0.317 164 V C -0.065 176.091 176.094 0.102 0.000 1.094 164 V CA -0.474 61.762 62.300 -0.108 0.000 1.000 164 V CB 1.773 33.553 31.823 -0.072 0.000 1.060 164 V HN 0.747 nan 8.190 nan 0.000 0.443 165 G N 2.290 111.267 108.800 0.295 0.000 2.542 165 G HA2 0.680 4.638 3.960 -0.003 0.000 0.311 165 G HA3 0.680 4.638 3.960 -0.003 0.000 0.311 165 G C -1.179 174.162 174.900 0.736 0.000 1.298 165 G CA -0.724 44.697 45.100 0.535 0.000 0.973 165 G HN 0.838 nan 8.290 nan 0.000 0.487 166 M N 2.401 122.402 119.600 0.669 0.000 2.271 166 M HA 0.577 5.055 4.480 -0.003 0.000 0.285 166 M C -2.277 174.059 176.300 0.060 0.000 1.059 166 M CA -0.894 54.610 55.300 0.340 0.000 0.940 166 M CB 1.803 34.428 32.600 0.041 0.000 1.636 166 M HN 0.535 nan 8.290 nan 0.000 0.460 167 L N 4.959 126.006 121.223 -0.292 0.000 2.408 167 L HA 0.605 4.943 4.340 -0.003 0.000 0.268 167 L C -1.317 175.449 176.870 -0.173 0.000 0.986 167 L CA -0.167 54.332 54.840 -0.567 0.000 0.820 167 L CB 1.929 43.026 42.059 -1.604 0.000 1.303 167 L HN 0.684 nan 8.230 nan 0.000 0.411 168 K N 4.949 125.270 120.400 -0.131 0.000 2.253 168 K HA 0.525 4.843 4.320 -0.003 0.000 0.277 168 K C -1.770 174.869 176.600 0.066 0.000 1.053 168 K CA -0.366 55.901 56.287 -0.034 0.000 0.892 168 K CB 1.123 33.561 32.500 -0.103 0.000 1.102 168 K HN 0.556 nan 8.250 nan 0.000 0.469 169 Y N -0.107 120.218 120.300 0.041 0.000 2.474 169 Y HA 0.344 4.892 4.550 -0.004 0.000 0.326 169 Y C 0.214 176.228 175.900 0.190 0.000 1.160 169 Y CA -0.399 57.705 58.100 0.006 0.000 1.056 169 Y CB 1.610 39.922 38.460 -0.246 0.000 1.330 169 Y HN 0.722 nan 8.280 nan 0.000 0.447 170 G N 2.805 111.205 108.800 -0.668 0.000 2.305 170 G HA2 0.119 4.077 3.960 -0.003 0.000 0.287 170 G HA3 0.119 4.077 3.960 -0.003 0.000 0.287 170 G C 1.143 175.895 174.900 -0.247 0.000 1.036 170 G CA 1.245 45.962 45.100 -0.638 0.000 0.887 170 G HN 2.368 nan 8.290 nan 0.000 0.505 171 G N -1.945 106.758 108.800 -0.162 0.000 2.162 171 G HA2 -0.247 3.711 3.960 -0.003 0.000 0.260 171 G HA3 -0.247 3.711 3.960 -0.003 0.000 0.260 171 G C 0.369 175.184 174.900 -0.141 0.000 0.976 171 G CA 1.289 46.313 45.100 -0.128 0.000 0.655 171 G HN 1.172 nan 8.290 nan 0.000 0.533 172 R N -1.508 118.916 120.500 -0.126 0.000 2.855 172 R HA 0.673 5.011 4.340 -0.003 0.000 0.266 172 R C -0.837 175.324 176.300 -0.232 0.000 1.034 172 R CA -0.923 55.025 56.100 -0.253 0.000 0.944 172 R CB 2.036 32.052 30.300 -0.474 0.000 1.219 172 R HN 0.082 nan 8.270 nan 0.000 0.474 173 V N 1.360 121.060 119.914 -0.357 0.000 2.427 173 V HA 0.394 4.511 4.120 -0.003 0.000 0.286 173 V C -1.104 174.837 176.094 -0.255 0.000 1.034 173 V CA -0.523 61.645 62.300 -0.219 0.000 0.893 173 V CB 0.961 32.634 31.823 -0.250 0.000 0.982 173 V HN 0.575 nan 8.190 nan 0.000 0.452 174 W N 2.646 123.909 121.300 -0.062 0.000 2.666 174 W HA 0.752 5.410 4.660 -0.003 0.000 0.334 174 W C 0.225 176.841 176.519 0.162 0.000 1.051 174 W CA -0.517 56.839 57.345 0.018 0.000 1.224 174 W CB 1.901 31.329 29.460 -0.054 0.000 1.405 174 W HN 0.649 nan 8.180 nan 0.000 0.513 175 T N -1.490 113.362 114.554 0.496 0.000 2.864 175 T HA 0.694 5.042 4.350 -0.003 0.000 0.299 175 T C -1.267 173.682 174.700 0.414 0.000 1.166 175 T CA -0.922 61.512 62.100 0.557 0.000 1.007 175 T CB 1.392 70.528 68.868 0.447 0.000 1.219 175 T HN 0.061 nan 8.240 nan 0.000 0.506 176 F N 2.085 122.241 119.950 0.343 0.000 2.394 176 F HA 0.630 5.154 4.527 -0.004 0.000 0.340 176 F C 0.911 176.831 175.800 0.199 0.000 1.105 176 F CA -0.016 58.092 58.000 0.180 0.000 1.124 176 F CB 1.040 40.052 39.000 0.019 0.000 1.145 176 F HN 0.991 nan 8.300 nan 0.000 0.505 177 H N 0.067 119.281 119.070 0.241 0.000 2.931 177 H HA 0.904 5.457 4.556 -0.003 0.000 0.331 177 H C 0.129 175.536 175.328 0.132 0.000 1.273 177 H CA -0.988 55.156 56.048 0.161 0.000 1.171 177 H CB 1.382 31.213 29.762 0.114 0.000 1.898 177 H HN 0.885 nan 8.280 nan 0.000 0.562 178 G N -0.283 108.603 108.800 0.144 0.000 2.482 178 G HA2 -0.111 3.847 3.960 -0.003 0.000 0.214 178 G HA3 -0.111 3.847 3.960 -0.003 0.000 0.214 178 G C -0.962 173.970 174.900 0.053 0.000 1.271 178 G CA -0.147 44.993 45.100 0.066 0.000 0.944 178 G HN 0.974 nan 8.290 nan 0.000 0.568 179 E N 0.225 120.443 120.200 0.031 0.000 2.224 179 E HA 0.571 4.919 4.350 -0.003 0.000 0.265 179 E C 0.723 177.338 176.600 0.024 0.000 0.878 179 E CA -0.040 56.380 56.400 0.034 0.000 0.759 179 E CB 1.104 30.823 29.700 0.031 0.000 1.164 179 E HN 0.966 nan 8.360 nan 0.000 0.414 180 T N 1.867 116.438 114.554 0.028 0.000 2.937 180 T HA 0.147 4.495 4.350 -0.003 0.000 0.316 180 T C -1.577 173.130 174.700 0.011 0.000 1.079 180 T CA -1.057 61.049 62.100 0.011 0.000 1.131 180 T CB 0.909 69.783 68.868 0.011 0.000 1.000 180 T HN 0.365 nan 8.240 nan 0.000 0.549 181 P HA 0.247 nan 4.420 nan 0.000 0.249 181 P C 0.153 177.444 177.300 -0.014 0.000 1.544 181 P CA -0.257 62.834 63.100 -0.015 0.000 0.932 181 P CB 0.056 31.746 31.700 -0.017 0.000 1.524 182 R N -0.236 120.262 120.500 -0.004 0.000 2.652 182 R HA 0.430 4.768 4.340 -0.003 0.000 0.372 182 R C 0.478 176.775 176.300 -0.005 0.000 1.104 182 R CA -0.373 55.725 56.100 -0.003 0.000 1.072 182 R CB 0.766 31.066 30.300 -0.000 0.000 1.367 182 R HN 0.091 nan 8.270 nan 0.000 0.577 183 A N 1.250 124.077 122.820 0.011 0.000 2.407 183 A HA 0.351 4.669 4.320 -0.003 0.000 0.248 183 A C 0.574 178.205 177.584 0.079 0.000 1.082 183 A CA 0.134 52.188 52.037 0.030 0.000 0.785 183 A CB 0.357 19.413 19.000 0.094 0.000 1.020 183 A HN 0.297 nan 8.150 nan 0.000 0.489 184 T N -1.308 113.199 114.554 -0.077 0.000 2.887 184 T HA 0.731 5.079 4.350 -0.003 0.000 0.292 184 T C 0.010 174.543 174.700 -0.279 0.000 1.087 184 T CA -0.038 61.984 62.100 -0.131 0.000 1.009 184 T CB 1.155 69.940 68.868 -0.139 0.000 1.203 184 T HN 1.179 nan 8.240 nan 0.000 0.518 185 T N -0.569 113.813 114.554 -0.286 0.000 2.918 185 T HA 0.666 5.014 4.350 -0.003 0.000 0.283 185 T C -0.947 173.898 174.700 0.242 0.000 1.001 185 T CA -0.515 61.498 62.100 -0.145 0.000 1.041 185 T CB 1.200 69.979 68.868 -0.148 0.000 1.028 185 T HN 0.766 nan 8.240 nan 0.000 0.511 186 D N -0.419 120.199 120.400 0.363 0.000 2.609 186 D HA 0.463 5.101 4.640 -0.003 0.000 0.239 186 D C -1.054 175.256 176.300 0.017 0.000 1.229 186 D CA -0.361 53.782 54.000 0.238 0.000 0.808 186 D CB 2.629 43.525 40.800 0.160 0.000 1.448 186 D HN 0.811 nan 8.370 nan 0.000 0.433 187 S N 0.127 115.599 115.700 -0.380 0.000 2.607 187 S HA 0.869 5.337 4.470 -0.003 0.000 0.303 187 S C -0.742 173.570 174.600 -0.479 0.000 1.086 187 S CA -0.525 57.150 58.200 -0.875 0.000 0.995 187 S CB 1.704 63.887 63.200 -1.696 0.000 1.084 187 S HN 0.205 nan 8.310 nan 0.000 0.507 188 S N 1.176 116.618 115.700 -0.431 0.000 2.538 188 S HA 0.462 4.930 4.470 -0.003 0.000 0.288 188 S C -0.619 173.859 174.600 -0.204 0.000 1.108 188 S CA -0.926 57.142 58.200 -0.220 0.000 0.971 188 S CB 0.885 64.083 63.200 -0.004 0.000 1.041 188 S HN 0.803 nan 8.310 nan 0.000 0.483 189 N N 1.001 119.619 118.700 -0.136 0.000 2.513 189 N HA 0.584 5.321 4.740 -0.003 0.000 0.274 189 N C -0.441 175.067 175.510 -0.005 0.000 1.189 189 N CA -0.208 52.780 53.050 -0.102 0.000 0.975 189 N CB 1.129 39.568 38.487 -0.080 0.000 1.157 189 N HN 0.475 nan 8.380 nan 0.000 0.465 190 T N -1.267 113.260 114.554 -0.045 0.000 2.942 190 T HA 0.431 4.779 4.350 -0.003 0.000 0.327 190 T C -0.503 174.172 174.700 -0.042 0.000 1.360 190 T CA -0.488 61.608 62.100 -0.007 0.000 1.055 190 T CB 1.323 70.141 68.868 -0.083 0.000 1.261 190 T HN 0.462 nan 8.240 nan 0.000 0.485 191 A N 2.058 124.869 122.820 -0.016 0.000 2.251 191 A HA 0.366 4.684 4.320 -0.003 0.000 0.209 191 A C 0.679 178.234 177.584 -0.048 0.000 1.187 191 A CA 0.492 52.512 52.037 -0.029 0.000 0.823 191 A CB -0.157 18.837 19.000 -0.009 0.000 0.846 191 A HN 0.676 nan 8.150 nan 0.000 0.486 192 D N -0.960 119.399 120.400 -0.069 0.000 2.968 192 D HA 0.167 4.805 4.640 -0.003 0.000 0.301 192 D C 0.544 176.764 176.300 -0.133 0.000 1.226 192 D CA -0.407 53.541 54.000 -0.086 0.000 0.746 192 D CB -0.064 40.691 40.800 -0.074 0.000 1.278 192 D HN 0.010 nan 8.370 nan 0.000 0.544 193 L N 1.750 122.886 121.223 -0.146 0.000 2.046 193 L HA 0.002 4.340 4.340 -0.003 0.000 0.208 193 L C 1.440 178.208 176.870 -0.171 0.000 1.077 193 L CA 1.772 56.497 54.840 -0.192 0.000 0.747 193 L CB -0.402 41.557 42.059 -0.166 0.000 0.896 193 L HN 0.144 nan 8.230 nan 0.000 0.432 194 N N 0.295 118.918 118.700 -0.127 0.000 2.166 194 N HA -0.155 4.583 4.740 -0.003 0.000 0.186 194 N C 1.269 176.705 175.510 -0.123 0.000 1.019 194 N CA 1.341 54.323 53.050 -0.114 0.000 0.856 194 N CB -0.570 37.866 38.487 -0.084 0.000 0.993 194 N HN 0.429 nan 8.380 nan 0.000 0.426 195 N N 0.623 119.253 118.700 -0.117 0.000 2.461 195 N HA 0.065 4.803 4.740 -0.003 0.000 0.188 195 N C -0.058 175.374 175.510 -0.129 0.000 1.134 195 N CA 0.024 53.008 53.050 -0.110 0.000 0.878 195 N CB 0.287 38.718 38.487 -0.092 0.000 0.972 195 N HN 0.327 nan 8.380 nan 0.000 0.456 196 I N 0.933 121.406 120.570 -0.162 0.000 2.581 196 I HA -0.060 4.108 4.170 -0.003 0.000 0.285 196 I C 0.684 176.720 176.117 -0.136 0.000 1.129 196 I CA 0.348 61.552 61.300 -0.160 0.000 1.397 196 I CB 0.302 38.153 38.000 -0.249 0.000 1.399 196 I HN -0.090 nan 8.210 nan 0.000 0.537 197 S N 7.629 123.285 115.700 -0.073 0.000 2.536 197 S HA 0.710 5.178 4.470 -0.003 0.000 0.298 197 S C -0.819 173.797 174.600 0.026 0.000 1.083 197 S CA -0.728 57.440 58.200 -0.054 0.000 0.995 197 S CB 1.656 64.841 63.200 -0.025 0.000 1.058 197 S HN 0.526 nan 8.310 nan 0.000 0.488 198 I N 4.133 124.709 120.570 0.011 0.000 2.533 198 I HA 0.521 4.689 4.170 -0.003 0.000 0.290 198 I C -1.396 174.767 176.117 0.077 0.000 1.056 198 I CA -1.176 60.154 61.300 0.049 0.000 1.057 198 I CB 1.377 39.319 38.000 -0.097 0.000 1.240 198 I HN 0.694 nan 8.210 nan 0.000 0.423 199 I N 8.426 129.078 120.570 0.136 0.000 2.301 199 I HA 0.304 4.472 4.170 -0.003 0.000 0.292 199 I C -0.435 175.816 176.117 0.222 0.000 1.046 199 I CA -0.195 61.184 61.300 0.133 0.000 1.282 199 I CB 0.588 38.661 38.000 0.122 0.000 1.409 199 I HN 0.368 nan 8.210 nan 0.000 0.484 200 I N 5.947 126.598 120.570 0.134 0.000 2.339 200 I HA 0.207 4.375 4.170 -0.003 0.000 0.290 200 I C 1.013 177.266 176.117 0.226 0.000 0.994 200 I CA -0.400 60.994 61.300 0.157 0.000 1.191 200 I CB 0.969 38.883 38.000 -0.142 0.000 1.343 200 I HN 0.611 nan 8.210 nan 0.000 0.458 201 H N 3.216 122.351 119.070 0.109 0.000 2.553 201 H HA 0.254 4.807 4.556 -0.004 0.000 0.265 201 H C 0.115 175.505 175.328 0.102 0.000 0.964 201 H CA -0.085 56.022 56.048 0.098 0.000 1.156 201 H CB 0.772 30.589 29.762 0.091 0.000 1.411 201 H HN 0.500 nan 8.280 nan 0.000 0.558 202 S N 0.322 116.166 115.700 0.240 0.000 2.627 202 S HA 0.138 4.606 4.470 -0.003 0.000 0.283 202 S C -0.478 174.246 174.600 0.207 0.000 1.127 202 S CA -1.089 57.216 58.200 0.176 0.000 0.863 202 S CB 2.833 66.118 63.200 0.143 0.000 1.121 202 S HN 0.406 nan 8.310 nan 0.000 0.479 203 E N 0.877 121.143 120.200 0.110 0.000 2.418 203 E HA 0.414 4.762 4.350 -0.003 0.000 0.261 203 E C -0.783 175.855 176.600 0.064 0.000 1.070 203 E CA -0.260 56.158 56.400 0.030 0.000 0.931 203 E CB 0.264 29.877 29.700 -0.144 0.000 0.954 203 E HN 0.525 nan 8.360 nan 0.000 0.439 204 F N -0.715 119.081 119.950 -0.257 0.000 2.686 204 F HA 0.600 5.125 4.527 -0.003 0.000 0.311 204 F C -1.817 173.767 175.800 -0.359 0.000 1.128 204 F CA -1.347 56.526 58.000 -0.211 0.000 0.946 204 F CB 0.967 39.974 39.000 0.012 0.000 1.336 204 F HN 0.334 nan 8.300 nan 0.000 0.457 205 Y N 1.259 121.699 120.300 0.233 0.000 2.562 205 Y HA 0.761 5.309 4.550 -0.004 0.000 0.343 205 Y C -0.452 175.654 175.900 0.344 0.000 1.025 205 Y CA -1.413 56.794 58.100 0.178 0.000 1.082 205 Y CB 2.027 40.520 38.460 0.056 0.000 1.264 205 Y HN 0.516 nan 8.280 nan 0.000 0.478 206 I N 3.563 124.413 120.570 0.466 0.000 2.418 206 I HA 0.444 4.612 4.170 -0.003 0.000 0.287 206 I C -1.072 175.293 176.117 0.413 0.000 1.008 206 I CA -0.420 61.131 61.300 0.418 0.000 1.104 206 I CB 1.294 39.452 38.000 0.263 0.000 1.264 206 I HN 0.398 nan 8.210 nan 0.000 0.438 207 I N 8.036 128.885 120.570 0.464 0.000 2.447 207 I HA 0.366 4.533 4.170 -0.003 0.000 0.287 207 I C -2.331 174.026 176.117 0.399 0.000 1.023 207 I CA -2.110 59.428 61.300 0.397 0.000 1.083 207 I CB 2.422 40.624 38.000 0.336 0.000 1.245 207 I HN 0.245 nan 8.210 nan 0.000 0.434 208 P HA 0.076 nan 4.420 nan 0.000 0.269 208 P C 0.326 177.617 177.300 -0.016 0.000 1.209 208 P CA -0.206 62.843 63.100 -0.086 0.000 0.776 208 P CB 1.071 32.712 31.700 -0.099 0.000 0.876 209 R N 1.908 122.306 120.500 -0.169 0.000 2.127 209 R HA -0.133 4.205 4.340 -0.003 0.000 0.238 209 R C 2.195 178.444 176.300 -0.086 0.000 1.134 209 R CA 2.112 58.153 56.100 -0.098 0.000 0.975 209 R CB -0.517 29.563 30.300 -0.366 0.000 0.865 209 R HN 0.635 nan 8.270 nan 0.000 0.447 210 S N -0.104 115.522 115.700 -0.122 0.000 2.465 210 S HA -0.163 4.305 4.470 -0.003 0.000 0.241 210 S C 1.144 175.719 174.600 -0.043 0.000 1.000 210 S CA 0.944 59.091 58.200 -0.087 0.000 0.964 210 S CB 0.016 63.168 63.200 -0.080 0.000 0.763 210 S HN 0.443 nan 8.310 nan 0.000 0.512 211 Q N 0.237 120.034 119.800 -0.006 0.000 2.206 211 Q HA 0.291 4.629 4.340 -0.003 0.000 0.265 211 Q C 1.056 177.058 176.000 0.003 0.000 0.866 211 Q CA -0.176 55.630 55.803 0.004 0.000 1.073 211 Q CB 0.363 29.121 28.738 0.034 0.000 1.165 211 Q HN 0.729 nan 8.270 nan 0.000 0.465 212 E N 0.462 120.669 120.200 0.011 0.000 2.153 212 E HA -0.161 4.187 4.350 -0.003 0.000 0.194 212 E C 1.282 177.824 176.600 -0.098 0.000 0.988 212 E CA 1.069 57.458 56.400 -0.018 0.000 0.811 212 E CB 0.262 30.006 29.700 0.073 0.000 0.746 212 E HN 0.188 nan 8.360 nan 0.000 0.466 213 S N 0.411 116.059 115.700 -0.088 0.000 2.383 213 S HA -0.152 4.316 4.470 -0.003 0.000 0.229 213 S C 1.656 176.137 174.600 -0.199 0.000 1.030 213 S CA 1.222 59.351 58.200 -0.118 0.000 1.002 213 S CB -0.073 63.069 63.200 -0.097 0.000 0.829 213 S HN 0.273 nan 8.310 nan 0.000 0.467 214 K N 0.139 120.412 120.400 -0.212 0.000 2.057 214 K HA -0.080 4.238 4.320 -0.003 0.000 0.206 214 K C 2.465 178.793 176.600 -0.454 0.000 1.050 214 K CA 1.217 57.276 56.287 -0.379 0.000 0.935 214 K CB -0.510 31.856 32.500 -0.224 0.000 0.715 214 K HN 0.378 nan 8.250 nan 0.000 0.439 215 C N 2.014 121.171 119.300 -0.238 0.000 2.413 215 C HA -0.133 4.325 4.460 -0.003 0.000 0.276 215 C C 2.584 177.316 174.990 -0.430 0.000 1.236 215 C CA 0.958 59.815 59.018 -0.268 0.000 1.735 215 C CB -1.194 26.280 27.740 -0.444 0.000 2.031 215 C HN 0.509 nan 8.230 nan 0.000 0.474 216 N N 0.598 119.103 118.700 -0.326 0.000 2.036 216 N HA -0.222 4.516 4.740 -0.003 0.000 0.195 216 N C 1.748 177.075 175.510 -0.305 0.000 1.037 216 N CA 2.382 55.280 53.050 -0.254 0.000 0.855 216 N CB -0.559 37.896 38.487 -0.053 0.000 1.033 216 N HN 0.724 nan 8.380 nan 0.000 0.423 217 E N 0.007 120.010 120.200 -0.329 0.000 2.058 217 E HA -0.170 4.178 4.350 -0.003 0.000 0.194 217 E C 1.966 178.390 176.600 -0.294 0.000 0.997 217 E CA 1.594 57.793 56.400 -0.334 0.000 0.801 217 E CB -0.607 28.825 29.700 -0.447 0.000 0.746 217 E HN 0.595 nan 8.360 nan 0.000 0.450 218 Y N -0.217 119.944 120.300 -0.230 0.000 2.200 218 Y HA -0.118 4.430 4.550 -0.004 0.000 0.290 218 Y C 2.322 178.058 175.900 -0.273 0.000 1.137 218 Y CA 0.433 58.393 58.100 -0.233 0.000 1.163 218 Y CB -0.079 38.235 38.460 -0.242 0.000 0.988 218 Y HN 0.087 nan 8.280 nan 0.000 0.518 219 I N 0.564 120.975 120.570 -0.267 0.000 2.163 219 I HA -0.332 3.836 4.170 -0.003 0.000 0.243 219 I C 1.615 177.591 176.117 -0.236 0.000 1.085 219 I CA 1.663 62.728 61.300 -0.391 0.000 1.347 219 I CB -0.835 36.621 38.000 -0.906 0.000 1.044 219 I HN 0.408 nan 8.210 nan 0.000 0.408 220 N N 0.711 119.287 118.700 -0.207 0.000 2.415 220 N HA -0.052 4.686 4.740 -0.003 0.000 0.176 220 N C 0.979 176.446 175.510 -0.071 0.000 1.042 220 N CA 0.745 53.725 53.050 -0.117 0.000 0.902 220 N CB 0.030 38.456 38.487 -0.102 0.000 0.986 220 N HN 0.504 nan 8.380 nan 0.000 0.447 221 N N -0.814 117.845 118.700 -0.069 0.000 2.145 221 N HA 0.261 4.999 4.740 -0.003 0.000 0.219 221 N C 0.219 175.724 175.510 -0.009 0.000 1.266 221 N CA 0.314 53.342 53.050 -0.036 0.000 0.902 221 N CB 1.842 40.301 38.487 -0.047 0.000 1.078 221 N HN 0.071 nan 8.380 nan 0.000 0.513 222 G N 0.718 109.517 108.800 -0.000 0.000 2.712 222 G HA2 -0.191 3.767 3.960 -0.003 0.000 0.683 222 G HA3 -0.191 3.767 3.960 -0.003 0.000 0.683 222 G C -0.561 174.373 174.900 0.057 0.000 1.320 222 G CA -0.845 44.257 45.100 0.004 0.000 0.847 222 G HN 0.057 nan 8.290 nan 0.000 0.553 223 L N 0.000 121.189 121.223 -0.057 0.000 2.949 223 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 223 L CA 0.000 54.734 54.840 -0.177 0.000 0.813 223 L CB 0.000 41.860 42.059 -0.332 0.000 0.961 223 L HN 0.000 nan 8.230 nan 0.000 0.502