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_H 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 62.095 62.100 -0.008 0.000 1.349 60 T CB 0.000 68.861 68.868 -0.011 0.000 0.612 61 V N 1.434 121.345 119.914 -0.005 0.000 2.524 61 V HA 0.614 4.734 4.120 0.001 0.000 0.297 61 V C -0.746 175.347 176.094 -0.001 0.000 1.035 61 V CA -0.539 61.759 62.300 -0.003 0.000 0.867 61 V CB 1.563 33.385 31.823 -0.002 0.000 1.004 61 V HN 0.992 nan 8.190 nan 0.000 0.426 62 E N 5.056 125.257 120.200 0.001 0.000 2.272 62 E HA 0.570 4.920 4.350 0.001 0.000 0.269 62 E C -2.496 174.112 176.600 0.013 0.000 0.877 62 E CA -1.708 54.695 56.400 0.006 0.000 0.755 62 E CB 2.523 32.225 29.700 0.003 0.000 1.192 62 E HN 0.550 nan 8.360 nan 0.000 0.422 63 P HA 0.041 nan 4.420 nan 0.000 0.271 63 P C -0.138 177.180 177.300 0.029 0.000 1.218 63 P CA -0.421 62.693 63.100 0.023 0.000 0.780 63 P CB 0.518 32.236 31.700 0.029 0.000 0.901 64 V N 0.802 120.725 119.914 0.015 0.000 3.003 64 V HA 0.207 4.328 4.120 0.001 0.000 0.305 64 V C 0.713 176.807 176.094 0.000 0.000 1.078 64 V CA -0.903 61.397 62.300 0.000 0.000 1.083 64 V CB -0.227 31.585 31.823 -0.019 0.000 1.039 64 V HN 0.379 nan 8.190 nan 0.000 0.481 65 L N 1.381 122.566 121.223 -0.064 0.000 2.516 65 L HA 0.106 4.447 4.340 0.001 0.000 0.288 65 L C 0.681 177.592 176.870 0.067 0.000 1.246 65 L CA 0.229 55.037 54.840 -0.054 0.000 0.844 65 L CB -0.060 41.796 42.059 -0.339 0.000 1.106 65 L HN 0.848 nan 8.230 nan 0.000 0.509 66 D N 1.454 121.937 120.400 0.138 0.000 2.359 66 D HA 0.467 5.108 4.640 0.001 0.000 0.250 66 D C 0.135 176.561 176.300 0.209 0.000 1.264 66 D CA 0.899 54.996 54.000 0.162 0.000 0.911 66 D CB 0.310 41.237 40.800 0.213 0.000 1.056 66 D HN 0.648 nan 8.370 nan 0.000 0.499 67 G N 3.351 112.128 108.800 -0.038 0.000 2.352 67 G HA2 0.145 4.105 3.960 0.001 0.000 0.283 67 G HA3 0.145 4.105 3.960 0.001 0.000 0.283 67 G C -2.904 171.815 174.900 -0.302 0.000 1.308 67 G CA -0.895 43.969 45.100 -0.394 0.000 0.892 67 G HN 0.390 nan 8.290 nan 0.000 0.504 68 P HA 0.509 nan 4.420 nan 0.000 0.284 68 P C -1.335 175.473 177.300 -0.820 0.000 1.253 68 P CA -0.158 62.408 63.100 -0.889 0.000 0.800 68 P CB 0.637 31.943 31.700 -0.656 0.000 0.961 69 Y N 0.664 120.443 120.300 -0.868 0.000 2.299 69 Y HA 0.161 4.711 4.550 0.001 0.000 0.326 69 Y C 1.478 177.026 175.900 -0.588 0.000 1.164 69 Y CA -0.227 57.378 58.100 -0.824 0.000 1.234 69 Y CB 0.700 38.345 38.460 -1.359 0.000 1.219 69 Y HN 0.277 nan 8.280 nan 0.000 0.497 70 Q N 3.473 123.168 119.800 -0.176 0.000 2.454 70 Q HA 0.190 4.530 4.340 0.001 0.000 0.247 70 Q C -2.293 173.778 176.000 0.118 0.000 1.028 70 Q CA -2.103 53.673 55.803 -0.045 0.000 0.910 70 Q CB -0.040 28.670 28.738 -0.046 0.000 1.276 70 Q HN 0.395 nan 8.270 nan 0.000 0.489 71 P HA -0.028 nan 4.420 nan 0.000 0.263 71 P C -0.470 176.902 177.300 0.120 0.000 1.175 71 P CA 0.699 63.897 63.100 0.164 0.000 0.761 71 P CB 0.539 32.294 31.700 0.092 0.000 0.794 72 T N 1.361 115.990 114.554 0.125 0.000 2.769 72 T HA 0.512 4.862 4.350 0.001 0.000 0.306 72 T C -1.420 173.329 174.700 0.081 0.000 1.400 72 T CA -0.413 61.725 62.100 0.062 0.000 1.007 72 T CB 1.000 69.869 68.868 0.002 0.000 1.392 72 T HN 0.150 nan 8.240 nan 0.000 0.500 73 T N 2.956 117.565 114.554 0.093 0.000 2.812 73 T HA 0.791 5.141 4.350 0.001 0.000 0.282 73 T C -1.067 173.804 174.700 0.286 0.000 0.990 73 T CA -0.521 61.680 62.100 0.169 0.000 0.960 73 T CB 0.120 69.051 68.868 0.104 0.000 0.948 73 T HN 0.568 nan 8.240 nan 0.000 0.438 74 F N -0.522 119.411 119.950 -0.028 0.000 2.807 74 F HA 0.604 5.131 4.527 0.001 0.000 0.316 74 F C -1.596 174.175 175.800 -0.048 0.000 1.162 74 F CA -1.636 56.344 58.000 -0.033 0.000 0.910 74 F CB 1.382 40.361 39.000 -0.035 0.000 1.314 74 F HN 0.119 nan 8.300 nan 0.000 0.454 75 K N 2.754 123.046 120.400 -0.179 0.000 2.250 75 K HA 0.378 4.698 4.320 0.001 0.000 0.280 75 K C -2.669 173.556 176.600 -0.625 0.000 1.098 75 K CA -1.571 54.510 56.287 -0.344 0.000 0.916 75 K CB 0.898 33.302 32.500 -0.160 0.000 1.209 75 K HN 0.232 nan 8.250 nan 0.000 0.461 76 P HA 0.050 nan 4.420 nan 0.000 0.269 76 P C -2.449 174.641 177.300 -0.350 0.000 1.209 76 P CA -1.158 61.374 63.100 -0.946 0.000 0.776 76 P CB 0.004 31.231 31.700 -0.788 0.000 0.876 77 P HA 0.031 nan 4.420 nan 0.000 0.269 77 P C -0.406 176.918 177.300 0.041 0.000 1.209 77 P CA 0.066 63.158 63.100 -0.013 0.000 0.776 77 P CB 0.455 32.189 31.700 0.058 0.000 0.876 78 N N 1.940 120.661 118.700 0.035 0.000 2.381 78 N HA -0.021 4.720 4.740 0.001 0.000 0.241 78 N C 0.744 176.313 175.510 0.098 0.000 1.279 78 N CA 0.497 53.570 53.050 0.038 0.000 0.896 78 N CB -0.378 38.117 38.487 0.013 0.000 1.118 78 N HN 0.513 nan 8.380 nan 0.000 0.438 79 D N -0.930 119.472 120.400 0.003 0.000 2.981 79 D HA -0.205 4.436 4.640 0.001 0.000 0.203 79 D C -1.090 174.942 176.300 -0.447 0.000 1.049 79 D CA 1.011 54.891 54.000 -0.201 0.000 1.003 79 D CB -1.252 39.411 40.800 -0.229 0.000 1.085 79 D HN 0.483 nan 8.370 nan 0.000 0.432 80 Y N -0.766 119.485 120.300 -0.082 0.000 2.361 80 Y HA 0.424 4.975 4.550 0.001 0.000 0.337 80 Y C 0.043 175.926 175.900 -0.029 0.000 0.965 80 Y CA -1.032 57.065 58.100 -0.004 0.000 1.091 80 Y CB 0.788 39.283 38.460 0.059 0.000 1.182 80 Y HN -0.169 nan 8.280 nan 0.000 0.450 81 W N 4.874 126.285 121.300 0.184 0.000 2.253 81 W HA 0.384 5.044 4.660 0.000 0.000 0.322 81 W C -0.592 176.057 176.519 0.217 0.000 1.342 81 W CA -0.235 57.220 57.345 0.182 0.000 1.218 81 W CB 0.469 30.036 29.460 0.179 0.000 1.205 81 W HN 0.241 nan 8.180 nan 0.000 0.551 82 L N 5.770 127.243 121.223 0.418 0.000 2.264 82 L HA 0.325 4.666 4.340 0.001 0.000 0.289 82 L C -0.314 176.780 176.870 0.375 0.000 1.044 82 L CA -1.067 53.984 54.840 0.351 0.000 0.807 82 L CB 0.541 42.665 42.059 0.108 0.000 1.192 82 L HN 0.231 nan 8.230 nan 0.000 0.425 83 L N 6.112 127.566 121.223 0.385 0.000 2.283 83 L HA 0.493 4.833 4.340 0.001 0.000 0.281 83 L C -0.443 176.622 176.870 0.324 0.000 1.033 83 L CA 0.162 55.173 54.840 0.286 0.000 0.848 83 L CB 0.692 42.874 42.059 0.206 0.000 1.226 83 L HN 0.389 nan 8.230 nan 0.000 0.429 84 I N 4.150 124.851 120.570 0.218 0.000 2.354 84 I HA 0.356 4.526 4.170 0.001 0.000 0.292 84 I C 0.592 176.772 176.117 0.104 0.000 0.989 84 I CA -0.416 61.010 61.300 0.209 0.000 1.188 84 I CB 1.742 39.841 38.000 0.166 0.000 1.342 84 I HN 0.722 nan 8.210 nan 0.000 0.457 85 S N 4.271 120.049 115.700 0.130 0.000 2.600 85 S HA 0.445 4.916 4.470 0.001 0.000 0.265 85 S C -0.077 174.522 174.600 -0.002 0.000 1.325 85 S CA -0.525 57.702 58.200 0.045 0.000 1.002 85 S CB 1.581 64.832 63.200 0.084 0.000 0.921 85 S HN 0.602 nan 8.310 nan 0.000 0.554 86 S N 0.712 116.373 115.700 -0.064 0.000 2.619 86 S HA 0.440 4.910 4.470 0.001 0.000 0.280 86 S C -0.390 174.140 174.600 -0.117 0.000 1.150 86 S CA -0.732 57.446 58.200 -0.036 0.000 0.978 86 S CB 0.664 63.896 63.200 0.053 0.000 1.041 86 S HN 0.904 nan 8.310 nan 0.000 0.485 87 N N 2.791 121.451 118.700 -0.066 0.000 2.200 87 N HA 0.231 4.971 4.740 0.001 0.000 0.224 87 N C -0.184 175.300 175.510 -0.043 0.000 1.179 87 N CA -0.186 52.815 53.050 -0.083 0.000 0.877 87 N CB 1.034 39.510 38.487 -0.019 0.000 1.072 87 N HN 0.461 nan 8.380 nan 0.000 0.519 88 T N -0.186 114.354 114.554 -0.024 0.000 2.786 88 T HA 0.303 4.653 4.350 0.001 0.000 0.316 88 T C -1.605 173.231 174.700 0.226 0.000 1.503 88 T CA -0.770 61.403 62.100 0.122 0.000 1.019 88 T CB 0.764 69.713 68.868 0.136 0.000 1.415 88 T HN 0.321 nan 8.240 nan 0.000 0.496 89 N N 1.027 119.975 118.700 0.414 0.000 2.381 89 N HA 0.666 5.406 4.740 0.001 0.000 0.254 89 N C 0.745 176.419 175.510 0.275 0.000 1.264 89 N CA 0.735 54.047 53.050 0.437 0.000 0.942 89 N CB 0.196 38.891 38.487 0.346 0.000 1.190 89 N HN 1.307 nan 8.380 nan 0.000 0.495 90 G N -1.781 107.175 108.800 0.260 0.000 2.384 90 G HA2 -0.094 3.866 3.960 0.001 0.000 0.204 90 G HA3 -0.094 3.866 3.960 0.001 0.000 0.204 90 G C -1.424 173.493 174.900 0.028 0.000 1.237 90 G CA -0.308 44.941 45.100 0.249 0.000 1.060 90 G HN 0.757 nan 8.290 nan 0.000 0.514 91 V N 1.390 121.279 119.914 -0.043 0.000 2.455 91 V HA 0.337 4.457 4.120 0.001 0.000 0.273 91 V C 1.634 177.473 176.094 -0.425 0.000 1.045 91 V CA 0.299 62.406 62.300 -0.322 0.000 0.976 91 V CB 0.916 32.495 31.823 -0.405 0.000 0.993 91 V HN 0.840 nan 8.190 nan 0.000 0.475 92 V N 4.963 124.692 119.914 -0.307 0.000 2.426 92 V HA 0.081 4.202 4.120 0.001 0.000 0.242 92 V C 0.306 176.357 176.094 -0.071 0.000 1.036 92 V CA 1.208 63.436 62.300 -0.119 0.000 1.044 92 V CB -0.476 31.352 31.823 0.009 0.000 0.688 92 V HN 0.953 nan 8.190 nan 0.000 0.462 93 Y N -1.341 118.831 120.300 -0.213 0.000 2.641 93 Y HA 0.744 5.294 4.550 0.000 0.000 0.333 93 Y C -1.317 174.518 175.900 -0.108 0.000 1.174 93 Y CA -2.140 55.911 58.100 -0.083 0.000 1.057 93 Y CB 0.919 39.392 38.460 0.022 0.000 1.322 93 Y HN 0.090 nan 8.280 nan 0.000 0.457 94 E N 1.501 121.857 120.200 0.260 0.000 2.216 94 E HA 0.541 4.891 4.350 0.001 0.000 0.260 94 E C -1.513 175.311 176.600 0.373 0.000 0.880 94 E CA -0.972 55.454 56.400 0.043 0.000 0.765 94 E CB 2.110 31.532 29.700 -0.463 0.000 1.174 94 E HN 0.609 nan 8.360 nan 0.000 0.417 95 S N 2.690 118.775 115.700 0.642 0.000 2.532 95 S HA 0.655 5.126 4.470 0.001 0.000 0.299 95 S C -0.993 173.922 174.600 0.525 0.000 1.105 95 S CA -0.336 58.186 58.200 0.537 0.000 1.018 95 S CB 1.622 65.134 63.200 0.519 0.000 1.021 95 S HN 0.428 nan 8.310 nan 0.000 0.483 96 T N 2.374 117.073 114.554 0.242 0.000 2.885 96 T HA 0.396 4.746 4.350 0.001 0.000 0.322 96 T C -0.393 174.174 174.700 -0.222 0.000 1.387 96 T CA -0.627 61.364 62.100 -0.182 0.000 1.041 96 T CB 0.897 69.249 68.868 -0.860 0.000 1.287 96 T HN 0.703 nan 8.240 nan 0.000 0.491 97 N N 2.020 120.507 118.700 -0.355 0.000 2.230 97 N HA 0.156 4.897 4.740 0.001 0.000 0.202 97 N C 0.320 175.602 175.510 -0.380 0.000 1.119 97 N CA -0.082 52.794 53.050 -0.291 0.000 0.851 97 N CB -0.620 37.746 38.487 -0.201 0.000 0.990 97 N HN 0.753 nan 8.380 nan 0.000 0.497 98 N N -1.221 117.053 118.700 -0.711 0.000 2.714 98 N HA -0.266 4.475 4.740 0.001 0.000 0.250 98 N C 0.056 175.402 175.510 -0.273 0.000 1.117 98 N CA 1.212 53.950 53.050 -0.519 0.000 0.719 98 N CB -0.986 37.420 38.487 -0.135 0.000 1.081 98 N HN 0.540 nan 8.380 nan 0.000 0.557 99 N N -0.193 118.263 118.700 -0.407 0.000 3.502 99 N HA 0.043 4.783 4.740 0.001 0.000 0.226 99 N C -0.067 175.503 175.510 0.100 0.000 1.133 99 N CA 1.241 54.258 53.050 -0.055 0.000 1.143 99 N CB 0.208 38.655 38.487 -0.067 0.000 1.346 99 N HN 0.177 nan 8.380 nan 0.000 0.720 100 D N -1.057 119.371 120.400 0.046 0.000 2.556 100 D HA 0.179 4.819 4.640 0.001 0.000 0.237 100 D C -0.787 175.702 176.300 0.314 0.000 1.296 100 D CA -0.295 53.833 54.000 0.213 0.000 0.807 100 D CB -0.388 40.505 40.800 0.156 0.000 1.084 100 D HN 0.212 nan 8.370 nan 0.000 0.510 101 F N 1.007 120.918 119.950 -0.066 0.000 2.653 101 F HA 0.494 5.022 4.527 0.000 0.000 0.327 101 F C -1.959 173.689 175.800 -0.254 0.000 1.195 101 F CA -0.624 57.390 58.000 0.024 0.000 0.993 101 F CB 1.340 40.364 39.000 0.038 0.000 1.259 101 F HN -0.141 nan 8.300 nan 0.000 0.478 102 W N 5.787 126.654 121.300 -0.723 0.000 2.715 102 W HA 0.442 5.102 4.660 0.000 0.000 0.331 102 W C -1.197 175.051 176.519 -0.452 0.000 1.031 102 W CA -0.771 56.237 57.345 -0.562 0.000 1.237 102 W CB 2.611 31.650 29.460 -0.702 0.000 1.378 102 W HN 0.317 nan 8.180 nan 0.000 0.454 103 T N 2.279 116.915 114.554 0.136 0.000 2.879 103 T HA 0.607 4.958 4.350 0.001 0.000 0.290 103 T C -0.521 174.435 174.700 0.426 0.000 0.993 103 T CA -0.339 61.934 62.100 0.288 0.000 0.975 103 T CB 1.808 70.828 68.868 0.253 0.000 0.981 103 T HN 0.405 nan 8.240 nan 0.000 0.439 104 A N 2.760 125.704 122.820 0.207 0.000 2.342 104 A HA 0.828 5.148 4.320 0.001 0.000 0.323 104 A C -0.601 176.791 177.584 -0.320 0.000 1.125 104 A CA -0.633 51.329 52.037 -0.125 0.000 0.785 104 A CB 1.139 19.989 19.000 -0.251 0.000 1.221 104 A HN 0.659 nan 8.150 nan 0.000 0.463 105 V N 3.800 123.374 119.914 -0.566 0.000 2.398 105 V HA 0.356 4.476 4.120 0.001 0.000 0.286 105 V C -0.634 175.269 176.094 -0.318 0.000 1.026 105 V CA -0.457 61.588 62.300 -0.425 0.000 0.868 105 V CB 1.246 32.729 31.823 -0.566 0.000 0.982 105 V HN 0.684 nan 8.190 nan 0.000 0.443 106 I N 4.214 124.645 120.570 -0.232 0.000 2.378 106 I HA 0.602 4.772 4.170 0.001 0.000 0.291 106 I C 0.485 176.595 176.117 -0.012 0.000 0.992 106 I CA -0.903 60.225 61.300 -0.287 0.000 1.154 106 I CB 1.472 39.081 38.000 -0.652 0.000 1.315 106 I HN 0.660 nan 8.210 nan 0.000 0.448 107 A N 6.854 129.695 122.820 0.034 0.000 2.274 107 A HA 0.730 5.050 4.320 0.001 0.000 0.309 107 A C -0.520 177.140 177.584 0.126 0.000 1.226 107 A CA -0.406 51.657 52.037 0.044 0.000 0.853 107 A CB 0.680 19.826 19.000 0.243 0.000 1.146 107 A HN 0.446 nan 8.150 nan 0.000 0.518 108 V N 4.291 124.226 119.914 0.036 0.000 2.531 108 V HA 0.308 4.429 4.120 0.001 0.000 0.301 108 V C 0.219 176.050 176.094 -0.439 0.000 1.034 108 V CA -0.844 61.430 62.300 -0.044 0.000 0.865 108 V CB 1.547 33.431 31.823 0.102 0.000 0.995 108 V HN 1.069 nan 8.190 nan 0.000 0.424 109 E N 5.674 125.376 120.200 -0.830 0.000 2.409 109 E HA 0.259 4.609 4.350 0.001 0.000 0.257 109 E C -2.683 173.362 176.600 -0.924 0.000 1.150 109 E CA -1.793 53.622 56.400 -1.643 0.000 0.942 109 E CB 0.202 29.168 29.700 -1.224 0.000 0.979 109 E HN 0.311 nan 8.360 nan 0.000 0.447 110 P HA -0.049 nan 4.420 nan 0.000 0.267 110 P C -0.751 176.318 177.300 -0.386 0.000 1.200 110 P CA 0.480 63.207 63.100 -0.621 0.000 0.772 110 P CB 0.053 31.425 31.700 -0.547 0.000 0.855 111 H N -1.938 117.037 119.070 -0.159 0.000 2.750 111 H HA -0.114 4.442 4.556 0.001 0.000 0.327 111 H C -0.712 174.557 175.328 -0.099 0.000 1.199 111 H CA 0.103 56.089 56.048 -0.102 0.000 1.149 111 H CB -2.322 27.390 29.762 -0.083 0.000 1.543 111 H HN 0.098 nan 8.280 nan 0.000 0.427 112 V N 1.432 121.326 119.914 -0.033 0.000 2.350 112 V HA 0.167 4.287 4.120 0.001 0.000 0.276 112 V C 0.849 176.939 176.094 -0.007 0.000 1.028 112 V CA -0.346 61.935 62.300 -0.032 0.000 0.860 112 V CB 1.846 33.629 31.823 -0.066 0.000 0.990 112 V HN 0.423 nan 8.190 nan 0.000 0.453 113 S N 3.397 119.097 115.700 0.001 0.000 2.572 113 S HA 0.146 4.616 4.470 0.001 0.000 0.279 113 S C 0.178 174.776 174.600 -0.004 0.000 1.341 113 S CA -0.266 57.936 58.200 0.003 0.000 1.043 113 S CB 0.668 63.868 63.200 0.001 0.000 0.887 113 S HN 0.821 nan 8.310 nan 0.000 0.516 114 Q N 1.781 121.580 119.800 -0.001 0.000 2.436 114 Q HA 0.107 4.447 4.340 0.001 0.000 0.326 114 Q C -0.137 175.859 176.000 -0.006 0.000 1.079 114 Q CA 1.051 56.852 55.803 -0.004 0.000 1.049 114 Q CB -0.088 28.650 28.738 0.000 0.000 1.047 114 Q HN 0.650 nan 8.270 nan 0.000 0.386 115 T N 3.908 118.458 114.554 -0.007 0.000 2.830 115 T HA 0.318 4.669 4.350 0.001 0.000 0.322 115 T C -1.554 173.144 174.700 -0.004 0.000 1.501 115 T CA -0.894 61.201 62.100 -0.009 0.000 1.036 115 T CB 0.813 69.673 68.868 -0.013 0.000 1.379 115 T HN 0.687 nan 8.240 nan 0.000 0.493 116 N N 2.561 121.253 118.700 -0.012 0.000 2.422 116 N HA 0.353 5.093 4.740 0.001 0.000 0.264 116 N C -0.749 174.740 175.510 -0.036 0.000 1.063 116 N CA 0.011 53.053 53.050 -0.013 0.000 0.959 116 N CB 0.448 38.919 38.487 -0.027 0.000 1.087 116 N HN 0.501 nan 8.380 nan 0.000 0.483 117 R N 2.159 122.642 120.500 -0.028 0.000 2.670 117 R HA 0.273 4.613 4.340 0.001 0.000 0.289 117 R C -0.650 175.480 176.300 -0.282 0.000 0.965 117 R CA -0.745 55.250 56.100 -0.175 0.000 0.899 117 R CB 2.221 32.425 30.300 -0.160 0.000 1.173 117 R HN 0.568 nan 8.270 nan 0.000 0.456 118 Q N 2.123 121.639 119.800 -0.473 0.000 2.309 118 Q HA 0.450 4.790 4.340 0.001 0.000 0.264 118 Q C -1.643 173.991 176.000 -0.610 0.000 1.008 118 Q CA -0.605 54.987 55.803 -0.353 0.000 0.853 118 Q CB 1.414 30.050 28.738 -0.169 0.000 1.314 118 Q HN 0.537 nan 8.270 nan 0.000 0.448 119 Y N 1.404 121.769 120.300 0.108 0.000 2.588 119 Y HA 0.482 5.032 4.550 0.001 0.000 0.343 119 Y C -0.520 175.422 175.900 0.070 0.000 1.065 119 Y CA -1.003 57.142 58.100 0.075 0.000 1.038 119 Y CB 1.589 40.081 38.460 0.052 0.000 1.297 119 Y HN 0.460 nan 8.280 nan 0.000 0.467 120 I N 4.072 124.767 120.570 0.208 0.000 2.304 120 I HA 0.313 4.483 4.170 0.001 0.000 0.291 120 I C -0.980 175.198 176.117 0.101 0.000 1.018 120 I CA -0.333 61.055 61.300 0.146 0.000 1.260 120 I CB 0.592 38.663 38.000 0.118 0.000 1.390 120 I HN 0.312 nan 8.210 nan 0.000 0.475 121 L N 7.450 128.736 121.223 0.106 0.000 2.342 121 L HA 0.415 4.756 4.340 0.001 0.000 0.276 121 L C -0.533 176.479 176.870 0.236 0.000 0.997 121 L CA -0.762 54.085 54.840 0.012 0.000 0.838 121 L CB 0.895 42.948 42.059 -0.010 0.000 1.224 121 L HN 0.574 nan 8.230 nan 0.000 0.416 122 F N 2.385 122.470 119.950 0.225 0.000 3.067 122 F HA -0.257 4.270 4.527 0.001 0.000 0.279 122 F C 1.482 177.397 175.800 0.192 0.000 0.945 122 F CA 0.916 59.067 58.000 0.251 0.000 0.948 122 F CB -1.778 37.443 39.000 0.369 0.000 0.898 122 F HN 0.891 nan 8.300 nan 0.000 0.746 123 G N -0.270 108.667 108.800 0.229 0.000 2.179 123 G HA2 -0.319 3.642 3.960 0.001 0.000 0.260 123 G HA3 -0.319 3.642 3.960 0.001 0.000 0.260 123 G C 0.023 175.016 174.900 0.155 0.000 0.977 123 G CA 0.323 45.526 45.100 0.172 0.000 0.641 123 G HN 0.857 nan 8.290 nan 0.000 0.533 124 E N 0.599 120.910 120.200 0.186 0.000 2.187 124 E HA 0.432 4.782 4.350 0.001 0.000 0.268 124 E C -0.328 176.356 176.600 0.139 0.000 0.896 124 E CA -1.066 55.426 56.400 0.153 0.000 0.766 124 E CB 0.558 30.361 29.700 0.172 0.000 1.142 124 E HN 0.139 nan 8.360 nan 0.000 0.408 125 N N 4.364 123.120 118.700 0.093 0.000 2.452 125 N HA 0.086 4.826 4.740 0.001 0.000 0.266 125 N C -0.850 174.695 175.510 0.057 0.000 1.175 125 N CA 0.336 53.429 53.050 0.072 0.000 0.945 125 N CB 0.738 39.246 38.487 0.036 0.000 1.063 125 N HN 0.374 nan 8.380 nan 0.000 0.472 126 K N 2.560 123.008 120.400 0.080 0.000 2.443 126 K HA 0.300 4.620 4.320 0.001 0.000 0.252 126 K C -0.449 176.102 176.600 -0.081 0.000 0.933 126 K CA -0.512 55.764 56.287 -0.019 0.000 0.792 126 K CB 2.515 35.060 32.500 0.075 0.000 1.185 126 K HN 0.472 nan 8.250 nan 0.000 0.425 127 Q N 1.881 121.497 119.800 -0.306 0.000 2.266 127 Q HA 0.556 4.896 4.340 0.001 0.000 0.261 127 Q C -0.897 174.749 176.000 -0.592 0.000 0.985 127 Q CA -0.662 54.991 55.803 -0.250 0.000 0.873 127 Q CB 1.382 30.026 28.738 -0.158 0.000 1.306 127 Q HN 0.327 nan 8.270 nan 0.000 0.447 128 F N 0.225 120.198 119.950 0.039 0.000 2.599 128 F HA 0.330 4.857 4.527 0.000 0.000 0.311 128 F C -0.017 175.776 175.800 -0.011 0.000 1.076 128 F CA -1.157 56.858 58.000 0.024 0.000 0.937 128 F CB 1.480 40.508 39.000 0.046 0.000 1.282 128 F HN 0.331 nan 8.300 nan 0.000 0.460 129 N N 1.765 120.550 118.700 0.143 0.000 2.408 129 N HA 0.406 5.146 4.740 0.001 0.000 0.257 129 N C -1.066 174.460 175.510 0.027 0.000 1.064 129 N CA 0.004 53.089 53.050 0.060 0.000 0.952 129 N CB 1.585 40.089 38.487 0.029 0.000 1.093 129 N HN 0.240 nan 8.380 nan 0.000 0.490 130 V N 1.686 121.599 119.914 -0.001 0.000 2.604 130 V HA 0.460 4.580 4.120 0.001 0.000 0.305 130 V C 0.065 176.125 176.094 -0.057 0.000 1.043 130 V CA -0.729 61.524 62.300 -0.078 0.000 0.888 130 V CB 2.187 33.987 31.823 -0.038 0.000 0.995 130 V HN 0.602 nan 8.190 nan 0.000 0.429 131 E N 3.468 123.626 120.200 -0.071 0.000 2.343 131 E HA 0.471 4.822 4.350 0.001 0.000 0.278 131 E C -1.669 174.953 176.600 0.036 0.000 0.910 131 E CA -0.693 55.699 56.400 -0.013 0.000 0.757 131 E CB 2.127 31.828 29.700 0.002 0.000 1.218 131 E HN 0.633 nan 8.360 nan 0.000 0.435 132 N N 3.362 122.074 118.700 0.020 0.000 2.607 132 N HA 0.216 4.956 4.740 0.001 0.000 0.271 132 N C -0.879 174.610 175.510 -0.036 0.000 1.142 132 N CA -0.378 52.679 53.050 0.012 0.000 0.810 132 N CB 0.817 39.277 38.487 -0.045 0.000 1.306 132 N HN 0.460 nan 8.380 nan 0.000 0.536 133 N N 0.147 118.845 118.700 -0.003 0.000 2.521 133 N HA -0.048 4.692 4.740 0.001 0.000 0.188 133 N C 0.298 175.797 175.510 -0.019 0.000 1.146 133 N CA 0.264 53.326 53.050 0.021 0.000 0.893 133 N CB 0.144 38.654 38.487 0.037 0.000 0.975 133 N HN 0.663 nan 8.380 nan 0.000 0.451 134 S N 0.249 115.862 115.700 -0.145 0.000 2.713 134 S HA 0.199 4.669 4.470 0.001 0.000 0.283 134 S C 0.764 175.060 174.600 -0.507 0.000 1.161 134 S CA -0.730 57.355 58.200 -0.192 0.000 0.999 134 S CB 1.674 64.801 63.200 -0.121 0.000 1.039 134 S HN 0.144 nan 8.310 nan 0.000 0.548 135 D N -0.207 120.009 120.400 -0.307 0.000 2.363 135 D HA 0.071 4.711 4.640 0.001 0.000 0.226 135 D C 0.085 176.277 176.300 -0.181 0.000 1.020 135 D CA 0.423 54.257 54.000 -0.277 0.000 0.892 135 D CB -0.118 40.691 40.800 0.015 0.000 0.900 135 D HN 0.463 nan 8.370 nan 0.000 0.531 136 K N -0.490 119.815 120.400 -0.158 0.000 2.221 136 K HA 0.326 4.646 4.320 0.001 0.000 0.243 136 K C -0.716 175.829 176.600 -0.091 0.000 0.968 136 K CA -0.963 55.310 56.287 -0.023 0.000 0.846 136 K CB 1.278 33.796 32.500 0.030 0.000 1.141 136 K HN -0.106 nan 8.250 nan 0.000 0.434 137 W N 1.892 123.127 121.300 -0.109 0.000 2.137 137 W HA 0.114 4.774 4.660 0.000 0.000 0.344 137 W C 0.269 176.578 176.519 -0.350 0.000 1.286 137 W CA 0.244 57.442 57.345 -0.245 0.000 1.240 137 W CB 0.389 29.706 29.460 -0.240 0.000 1.141 137 W HN 0.186 nan 8.180 nan 0.000 0.579 138 K N 2.266 122.462 120.400 -0.339 0.000 2.324 138 K HA 0.475 4.796 4.320 0.001 0.000 0.253 138 K C -1.512 174.616 176.600 -0.787 0.000 0.932 138 K CA -0.936 55.040 56.287 -0.519 0.000 0.799 138 K CB 1.451 33.593 32.500 -0.597 0.000 1.154 138 K HN 0.157 nan 8.250 nan 0.000 0.425 139 F N 3.039 122.816 119.950 -0.290 0.000 2.382 139 F HA 0.374 4.901 4.527 0.000 0.000 0.361 139 F C -0.568 175.077 175.800 -0.259 0.000 1.109 139 F CA -0.735 57.179 58.000 -0.144 0.000 1.031 139 F CB 0.602 39.580 39.000 -0.036 0.000 1.234 139 F HN 0.327 nan 8.300 nan 0.000 0.445 140 F N 1.752 121.709 119.950 0.012 0.000 2.405 140 F HA 0.316 4.843 4.527 0.000 0.000 0.355 140 F C 0.581 176.337 175.800 -0.074 0.000 1.121 140 F CA -0.818 57.157 58.000 -0.040 0.000 1.112 140 F CB 0.843 39.761 39.000 -0.137 0.000 1.126 140 F HN 0.367 nan 8.300 nan 0.000 0.481 141 E N 4.353 124.639 120.200 0.143 0.000 2.180 141 E HA 0.235 4.585 4.350 0.001 0.000 0.283 141 E C -0.539 176.128 176.600 0.112 0.000 1.061 141 E CA -0.430 56.026 56.400 0.094 0.000 0.861 141 E CB 0.713 30.492 29.700 0.133 0.000 1.056 141 E HN 0.335 nan 8.360 nan 0.000 0.407 142 M N 3.898 123.529 119.600 0.050 0.000 2.101 142 M HA 0.329 4.809 4.480 0.001 0.000 0.340 142 M C -0.729 175.800 176.300 0.380 0.000 1.057 142 M CA -0.693 54.672 55.300 0.108 0.000 0.984 142 M CB 0.070 32.525 32.600 -0.241 0.000 1.560 142 M HN 0.400 nan 8.290 nan 0.000 0.435 143 F N 4.753 124.875 119.950 0.286 0.000 2.480 143 F HA 0.704 5.231 4.527 0.001 0.000 0.329 143 F C -0.507 175.358 175.800 0.109 0.000 1.091 143 F CA -0.568 57.545 58.000 0.188 0.000 0.972 143 F CB 1.265 40.279 39.000 0.023 0.000 1.150 143 F HN 0.594 nan 8.300 nan 0.000 0.467 144 K N 2.772 122.533 120.400 -1.066 0.000 2.477 144 K HA 0.705 5.026 4.320 0.001 0.000 0.255 144 K C -0.485 175.288 176.600 -1.378 0.000 0.952 144 K CA -0.909 54.671 56.287 -1.177 0.000 0.826 144 K CB 1.907 33.667 32.500 -1.233 0.000 1.331 144 K HN 0.675 nan 8.250 nan 0.000 0.437 145 G N 0.226 108.589 108.800 -0.728 0.000 3.324 145 G HA2 0.178 4.138 3.960 0.001 0.000 0.251 145 G HA3 0.178 4.138 3.960 0.001 0.000 0.251 145 G C -0.428 174.460 174.900 -0.020 0.000 1.072 145 G CA 0.124 45.103 45.100 -0.203 0.000 0.787 145 G HN 0.763 nan 8.290 nan 0.000 0.537 146 S N -1.362 114.135 115.700 -0.338 0.000 2.565 146 S HA 0.454 4.924 4.470 0.001 0.000 0.269 146 S C 1.040 175.047 174.600 -0.988 0.000 1.153 146 S CA 0.415 58.415 58.200 -0.333 0.000 0.835 146 S CB 1.304 64.392 63.200 -0.187 0.000 1.122 146 S HN 0.392 nan 8.310 nan 0.000 0.462 147 S N 0.716 115.962 115.700 -0.756 0.000 2.382 147 S HA -0.166 4.304 4.470 0.001 0.000 0.228 147 S C 1.394 175.627 174.600 -0.611 0.000 1.027 147 S CA 0.954 58.664 58.200 -0.818 0.000 0.991 147 S CB -0.637 62.447 63.200 -0.193 0.000 0.823 147 S HN 0.686 nan 8.310 nan 0.000 0.469 148 Q N 1.479 121.032 119.800 -0.411 0.000 2.311 148 Q HA 0.229 4.569 4.340 0.001 0.000 0.203 148 Q C 1.392 177.184 176.000 -0.347 0.000 0.954 148 Q CA 0.755 56.378 55.803 -0.301 0.000 0.885 148 Q CB -0.893 27.730 28.738 -0.191 0.000 0.963 148 Q HN 0.657 nan 8.270 nan 0.000 0.471 149 G N 1.358 109.886 108.800 -0.454 0.000 2.684 149 G HA2 0.114 4.074 3.960 0.001 0.000 0.255 149 G HA3 0.114 4.074 3.960 0.001 0.000 0.255 149 G C -0.380 174.250 174.900 -0.451 0.000 1.219 149 G CA -0.398 44.458 45.100 -0.406 0.000 0.901 149 G HN 0.016 nan 8.290 nan 0.000 0.548 150 D N -0.628 119.579 120.400 -0.321 0.000 2.225 150 D HA 0.321 4.961 4.640 0.001 0.000 0.249 150 D C -0.206 175.931 176.300 -0.271 0.000 1.052 150 D CA 0.004 53.861 54.000 -0.238 0.000 0.909 150 D CB 1.316 42.063 40.800 -0.089 0.000 1.186 150 D HN 0.132 nan 8.370 nan 0.000 0.431 151 F N 0.875 120.821 119.950 -0.007 0.000 2.429 151 F HA 0.176 4.703 4.527 0.001 0.000 0.348 151 F C 1.325 177.203 175.800 0.129 0.000 1.109 151 F CA 0.070 58.114 58.000 0.074 0.000 1.232 151 F CB 0.829 39.961 39.000 0.220 0.000 1.157 151 F HN 0.127 nan 8.300 nan 0.000 0.564 152 S N 1.960 117.862 115.700 0.337 0.000 2.570 152 S HA 0.306 4.777 4.470 0.001 0.000 0.286 152 S C -0.846 173.898 174.600 0.240 0.000 1.099 152 S CA -1.219 57.133 58.200 0.254 0.000 0.913 152 S CB 1.523 64.837 63.200 0.189 0.000 1.085 152 S HN 0.708 nan 8.310 nan 0.000 0.480 153 N N 0.896 119.700 118.700 0.173 0.000 2.402 153 N HA 0.096 4.836 4.740 0.001 0.000 0.259 153 N C 0.968 176.572 175.510 0.158 0.000 1.167 153 N CA -0.276 52.869 53.050 0.159 0.000 0.949 153 N CB 0.388 38.966 38.487 0.152 0.000 1.212 153 N HN 0.690 nan 8.380 nan 0.000 0.493 154 R N 3.047 123.638 120.500 0.153 0.000 2.127 154 R HA 0.017 4.358 4.340 0.001 0.000 0.217 154 R C 0.133 176.475 176.300 0.070 0.000 1.074 154 R CA 1.033 57.183 56.100 0.084 0.000 0.991 154 R CB 0.280 30.593 30.300 0.023 0.000 0.895 154 R HN 0.699 nan 8.270 nan 0.000 0.450 155 R N -2.014 118.552 120.500 0.110 0.000 2.728 155 R HA 0.322 4.663 4.340 0.001 0.000 0.274 155 R C -1.763 174.623 176.300 0.144 0.000 1.032 155 R CA -0.923 55.254 56.100 0.128 0.000 0.866 155 R CB 1.275 31.613 30.300 0.063 0.000 1.263 155 R HN -0.126 nan 8.270 nan 0.000 0.475 156 T N 1.529 116.166 114.554 0.137 0.000 2.952 156 T HA 0.414 4.764 4.350 0.001 0.000 0.305 156 T C -1.612 173.116 174.700 0.047 0.000 1.064 156 T CA -0.721 61.377 62.100 -0.004 0.000 1.008 156 T CB 1.699 70.471 68.868 -0.160 0.000 1.078 156 T HN 0.481 nan 8.240 nan 0.000 0.459 157 L N 3.055 124.309 121.223 0.052 0.000 2.287 157 L HA 0.645 4.985 4.340 0.001 0.000 0.287 157 L C -0.318 176.602 176.870 0.085 0.000 1.022 157 L CA 0.152 55.066 54.840 0.123 0.000 0.814 157 L CB 1.263 43.450 42.059 0.213 0.000 1.217 157 L HN 0.648 nan 8.230 nan 0.000 0.420 158 T N 3.660 118.238 114.554 0.041 0.000 2.743 158 T HA 0.568 4.919 4.350 0.001 0.000 0.292 158 T C -0.527 174.234 174.700 0.101 0.000 0.972 158 T CA -0.356 61.759 62.100 0.026 0.000 0.967 158 T CB 0.795 69.645 68.868 -0.029 0.000 0.926 158 T HN 0.624 nan 8.240 nan 0.000 0.459 159 S N 1.473 117.285 115.700 0.186 0.000 2.546 159 S HA 0.411 4.881 4.470 0.001 0.000 0.272 159 S C 0.973 175.715 174.600 0.237 0.000 1.140 159 S CA -0.537 57.785 58.200 0.204 0.000 0.920 159 S CB 1.374 64.726 63.200 0.253 0.000 1.083 159 S HN 0.630 nan 8.310 nan 0.000 0.476 160 S N 3.334 119.126 115.700 0.153 0.000 2.558 160 S HA 0.131 4.601 4.470 0.001 0.000 0.217 160 S C 0.728 175.398 174.600 0.117 0.000 0.975 160 S CA 0.070 58.362 58.200 0.155 0.000 0.912 160 S CB -0.311 62.947 63.200 0.097 0.000 0.776 160 S HN 0.694 nan 8.310 nan 0.000 0.526 161 N N 1.523 120.271 118.700 0.080 0.000 2.250 161 N HA 0.196 4.936 4.740 0.001 0.000 0.190 161 N C -0.217 175.270 175.510 -0.039 0.000 1.116 161 N CA 0.071 53.128 53.050 0.011 0.000 0.881 161 N CB 0.015 38.493 38.487 -0.015 0.000 1.006 161 N HN 0.382 nan 8.380 nan 0.000 0.491 162 R N 0.215 120.707 120.500 -0.013 0.000 3.531 162 R HA -0.130 4.211 4.340 0.001 0.000 0.280 162 R C -0.960 175.154 176.300 -0.311 0.000 1.130 162 R CA 0.453 56.483 56.100 -0.116 0.000 0.757 162 R CB -2.195 27.976 30.300 -0.216 0.000 1.218 162 R HN 0.192 nan 8.270 nan 0.000 0.454 163 L N 0.229 121.257 121.223 -0.325 0.000 2.365 163 L HA 0.712 5.052 4.340 0.001 0.000 0.273 163 L C 0.459 177.118 176.870 -0.352 0.000 1.000 163 L CA -1.184 53.488 54.840 -0.281 0.000 0.819 163 L CB 2.033 44.000 42.059 -0.152 0.000 1.284 163 L HN -0.045 nan 8.230 nan 0.000 0.418 164 V N -0.872 118.890 119.914 -0.253 0.000 3.019 164 V HA 1.030 5.150 4.120 0.001 0.000 0.317 164 V C -0.061 176.099 176.094 0.110 0.000 1.094 164 V CA -0.483 61.769 62.300 -0.079 0.000 1.000 164 V CB 1.760 33.561 31.823 -0.037 0.000 1.060 164 V HN 0.750 nan 8.190 nan 0.000 0.443 165 G N 2.187 111.164 108.800 0.294 0.000 2.542 165 G HA2 0.678 4.639 3.960 0.001 0.000 0.311 165 G HA3 0.678 4.639 3.960 0.001 0.000 0.311 165 G C -1.149 174.165 174.900 0.690 0.000 1.298 165 G CA -0.713 44.692 45.100 0.508 0.000 0.973 165 G HN 0.842 nan 8.290 nan 0.000 0.487 166 M N 2.599 122.568 119.600 0.614 0.000 2.224 166 M HA 0.509 4.989 4.480 0.001 0.000 0.281 166 M C -2.279 174.062 176.300 0.068 0.000 1.025 166 M CA -0.902 54.589 55.300 0.318 0.000 0.954 166 M CB 1.666 34.298 32.600 0.053 0.000 1.639 166 M HN 0.509 nan 8.290 nan 0.000 0.461 167 L N 5.286 126.335 121.223 -0.290 0.000 2.362 167 L HA 0.603 4.943 4.340 0.001 0.000 0.275 167 L C -1.123 175.630 176.870 -0.195 0.000 0.998 167 L CA -0.086 54.412 54.840 -0.570 0.000 0.820 167 L CB 1.689 42.815 42.059 -1.556 0.000 1.270 167 L HN 0.675 nan 8.230 nan 0.000 0.415 168 K N 5.155 125.467 120.400 -0.147 0.000 2.253 168 K HA 0.480 4.800 4.320 0.001 0.000 0.277 168 K C -1.783 174.842 176.600 0.041 0.000 1.053 168 K CA -0.337 55.910 56.287 -0.065 0.000 0.892 168 K CB 1.045 33.464 32.500 -0.134 0.000 1.102 168 K HN 0.568 nan 8.250 nan 0.000 0.469 169 Y N 0.082 120.398 120.300 0.028 0.000 2.424 169 Y HA 0.318 4.869 4.550 0.001 0.000 0.323 169 Y C 0.151 176.159 175.900 0.181 0.000 1.174 169 Y CA -0.264 57.845 58.100 0.015 0.000 1.060 169 Y CB 1.764 40.107 38.460 -0.195 0.000 1.314 169 Y HN 0.753 nan 8.280 nan 0.000 0.439 170 G N 3.147 111.409 108.800 -0.898 0.000 2.295 170 G HA2 0.132 4.092 3.960 0.001 0.000 0.287 170 G HA3 0.132 4.092 3.960 0.001 0.000 0.287 170 G C 1.055 175.815 174.900 -0.232 0.000 1.055 170 G CA 1.103 45.760 45.100 -0.739 0.000 0.922 170 G HN 2.289 nan 8.290 nan 0.000 0.503 171 G N -1.755 106.927 108.800 -0.197 0.000 2.155 171 G HA2 -0.236 3.724 3.960 0.001 0.000 0.257 171 G HA3 -0.236 3.724 3.960 0.001 0.000 0.257 171 G C 0.316 175.116 174.900 -0.166 0.000 0.983 171 G CA 1.206 46.216 45.100 -0.150 0.000 0.676 171 G HN 1.213 nan 8.290 nan 0.000 0.528 172 R N -1.456 118.946 120.500 -0.163 0.000 2.740 172 R HA 0.591 4.932 4.340 0.001 0.000 0.273 172 R C -0.957 175.155 176.300 -0.314 0.000 0.998 172 R CA -0.884 55.013 56.100 -0.338 0.000 0.900 172 R CB 2.282 32.179 30.300 -0.670 0.000 1.223 172 R HN 0.090 nan 8.270 nan 0.000 0.466 173 V N 1.878 121.543 119.914 -0.415 0.000 2.394 173 V HA 0.396 4.517 4.120 0.001 0.000 0.282 173 V C -1.043 174.884 176.094 -0.279 0.000 1.031 173 V CA -0.576 61.566 62.300 -0.262 0.000 0.881 173 V CB 0.947 32.587 31.823 -0.304 0.000 0.982 173 V HN 0.588 nan 8.190 nan 0.000 0.451 174 W N 3.090 124.318 121.300 -0.119 0.000 2.573 174 W HA 0.742 5.402 4.660 0.000 0.000 0.326 174 W C 0.399 176.980 176.519 0.104 0.000 1.049 174 W CA -0.467 56.845 57.345 -0.054 0.000 1.220 174 W CB 1.757 31.129 29.460 -0.147 0.000 1.373 174 W HN 0.670 nan 8.180 nan 0.000 0.507 175 T N -1.487 113.307 114.554 0.400 0.000 2.778 175 T HA 0.734 5.085 4.350 0.001 0.000 0.293 175 T C -1.376 173.518 174.700 0.322 0.000 1.144 175 T CA -0.899 61.493 62.100 0.487 0.000 1.010 175 T CB 1.469 70.566 68.868 0.381 0.000 1.325 175 T HN 0.061 nan 8.240 nan 0.000 0.515 176 F N 1.424 121.564 119.950 0.317 0.000 2.443 176 F HA 0.678 5.205 4.527 0.001 0.000 0.335 176 F C 0.741 176.704 175.800 0.272 0.000 1.104 176 F CA -0.288 57.856 58.000 0.240 0.000 1.013 176 F CB 1.525 40.587 39.000 0.104 0.000 1.136 176 F HN 1.018 nan 8.300 nan 0.000 0.470 177 H N 0.086 119.299 119.070 0.238 0.000 2.931 177 H HA 0.902 5.458 4.556 0.001 0.000 0.331 177 H C 0.161 175.567 175.328 0.130 0.000 1.273 177 H CA -0.880 55.262 56.048 0.156 0.000 1.171 177 H CB 1.762 31.588 29.762 0.106 0.000 1.898 177 H HN 0.893 nan 8.280 nan 0.000 0.562 178 G N 0.030 108.726 108.800 -0.174 0.000 2.466 178 G HA2 -0.152 3.808 3.960 0.001 0.000 0.218 178 G HA3 -0.152 3.808 3.960 0.001 0.000 0.218 178 G C -0.916 173.953 174.900 -0.051 0.000 1.237 178 G CA -0.045 44.926 45.100 -0.215 0.000 0.954 178 G HN 0.954 nan 8.290 nan 0.000 0.580 179 E N 0.297 120.476 120.200 -0.035 0.000 2.246 179 E HA 0.559 4.909 4.350 0.001 0.000 0.266 179 E C 0.608 177.214 176.600 0.010 0.000 0.880 179 E CA -0.028 56.370 56.400 -0.002 0.000 0.762 179 E CB 1.194 30.888 29.700 -0.010 0.000 1.180 179 E HN 0.951 nan 8.360 nan 0.000 0.416 180 T N 1.621 116.190 114.554 0.025 0.000 2.932 180 T HA 0.189 4.539 4.350 0.001 0.000 0.312 180 T C -1.588 173.118 174.700 0.010 0.000 1.071 180 T CA -1.081 61.028 62.100 0.016 0.000 1.128 180 T CB 1.012 69.892 68.868 0.020 0.000 0.984 180 T HN 0.345 nan 8.240 nan 0.000 0.549 181 P HA 0.232 nan 4.420 nan 0.000 0.249 181 P C 0.175 177.470 177.300 -0.008 0.000 1.544 181 P CA -0.250 62.843 63.100 -0.011 0.000 0.932 181 P CB 0.178 31.868 31.700 -0.017 0.000 1.524 182 R N -0.379 120.123 120.500 0.003 0.000 2.700 182 R HA 0.426 4.767 4.340 0.001 0.000 0.399 182 R C 0.405 176.722 176.300 0.029 0.000 1.115 182 R CA -0.447 55.660 56.100 0.012 0.000 1.058 182 R CB 0.909 31.210 30.300 0.003 0.000 1.389 182 R HN 0.075 nan 8.270 nan 0.000 0.582 183 A N 1.631 124.484 122.820 0.054 0.000 2.483 183 A HA 0.320 4.641 4.320 0.001 0.000 0.238 183 A C 0.699 178.422 177.584 0.233 0.000 1.070 183 A CA 0.319 52.427 52.037 0.118 0.000 0.770 183 A CB 0.329 19.421 19.000 0.154 0.000 1.008 183 A HN 0.337 nan 8.150 nan 0.000 0.497 184 T N -1.342 113.347 114.554 0.224 0.000 2.887 184 T HA 0.710 5.061 4.350 0.001 0.000 0.292 184 T C 0.039 174.781 174.700 0.069 0.000 1.087 184 T CA -0.046 62.154 62.100 0.167 0.000 1.009 184 T CB 1.005 69.932 68.868 0.098 0.000 1.203 184 T HN 1.160 nan 8.240 nan 0.000 0.518 185 T N -0.290 114.155 114.554 -0.181 0.000 2.882 185 T HA 0.606 4.957 4.350 0.001 0.000 0.287 185 T C -0.684 174.051 174.700 0.059 0.000 1.014 185 T CA -0.395 61.558 62.100 -0.245 0.000 1.049 185 T CB 0.970 69.723 68.868 -0.192 0.000 1.001 185 T HN 0.839 nan 8.240 nan 0.000 0.525 186 D N -0.978 119.441 120.400 0.032 0.000 2.596 186 D HA 0.618 5.258 4.640 0.001 0.000 0.262 186 D C -1.218 175.027 176.300 -0.090 0.000 1.210 186 D CA -0.372 53.574 54.000 -0.089 0.000 0.873 186 D CB 2.275 42.807 40.800 -0.446 0.000 1.408 186 D HN 0.867 nan 8.370 nan 0.000 0.441 187 S N -0.535 114.996 115.700 -0.281 0.000 2.607 187 S HA 0.859 5.329 4.470 0.001 0.000 0.273 187 S C -1.325 173.035 174.600 -0.401 0.000 1.148 187 S CA -0.724 57.161 58.200 -0.525 0.000 0.833 187 S CB 1.583 63.997 63.200 -1.311 0.000 1.130 187 S HN 0.242 nan 8.310 nan 0.000 0.470 188 S N 1.383 116.858 115.700 -0.376 0.000 2.538 188 S HA 0.580 5.050 4.470 0.001 0.000 0.288 188 S C -1.013 173.445 174.600 -0.238 0.000 1.108 188 S CA -0.916 57.143 58.200 -0.235 0.000 0.971 188 S CB 1.089 64.252 63.200 -0.061 0.000 1.041 188 S HN 0.697 nan 8.310 nan 0.000 0.483 189 N N 1.685 120.280 118.700 -0.174 0.000 2.513 189 N HA 0.497 5.238 4.740 0.001 0.000 0.274 189 N C -0.190 175.292 175.510 -0.047 0.000 1.189 189 N CA -0.033 52.932 53.050 -0.141 0.000 0.975 189 N CB 1.412 39.835 38.487 -0.108 0.000 1.157 189 N HN 0.577 nan 8.380 nan 0.000 0.465 190 T N -1.538 112.967 114.554 -0.082 0.000 2.900 190 T HA 0.581 4.931 4.350 0.001 0.000 0.303 190 T C 0.031 174.697 174.700 -0.058 0.000 1.142 190 T CA -0.610 61.467 62.100 -0.039 0.000 1.007 190 T CB 1.139 69.931 68.868 -0.126 0.000 1.156 190 T HN 0.384 nan 8.240 nan 0.000 0.490 191 A N 1.980 124.783 122.820 -0.027 0.000 2.251 191 A HA 0.333 4.653 4.320 0.001 0.000 0.209 191 A C 0.717 178.268 177.584 -0.055 0.000 1.187 191 A CA 0.433 52.448 52.037 -0.036 0.000 0.823 191 A CB -0.121 18.871 19.000 -0.013 0.000 0.846 191 A HN 0.688 nan 8.150 nan 0.000 0.486 192 D N -0.986 119.370 120.400 -0.075 0.000 2.968 192 D HA 0.185 4.825 4.640 0.001 0.000 0.301 192 D C 0.565 176.785 176.300 -0.133 0.000 1.226 192 D CA -0.393 53.554 54.000 -0.089 0.000 0.746 192 D CB -0.012 40.745 40.800 -0.072 0.000 1.278 192 D HN 0.008 nan 8.370 nan 0.000 0.544 193 L N 1.556 122.689 121.223 -0.149 0.000 2.027 193 L HA 0.018 4.359 4.340 0.001 0.000 0.206 193 L C 1.411 178.176 176.870 -0.175 0.000 1.074 193 L CA 1.777 56.501 54.840 -0.193 0.000 0.745 193 L CB -0.414 41.538 42.059 -0.179 0.000 0.898 193 L HN 0.141 nan 8.230 nan 0.000 0.433 194 N N 0.119 118.739 118.700 -0.134 0.000 2.223 194 N HA -0.134 4.606 4.740 0.001 0.000 0.185 194 N C 1.261 176.699 175.510 -0.121 0.000 1.016 194 N CA 1.076 54.055 53.050 -0.118 0.000 0.863 194 N CB -0.539 37.895 38.487 -0.088 0.000 0.983 194 N HN 0.423 nan 8.380 nan 0.000 0.429 195 N N 0.619 119.248 118.700 -0.119 0.000 2.461 195 N HA 0.071 4.812 4.740 0.001 0.000 0.188 195 N C -0.058 175.373 175.510 -0.132 0.000 1.134 195 N CA 0.024 53.007 53.050 -0.110 0.000 0.878 195 N CB 0.395 38.825 38.487 -0.095 0.000 0.972 195 N HN 0.312 nan 8.380 nan 0.000 0.456 196 I N 0.963 121.433 120.570 -0.166 0.000 2.581 196 I HA -0.052 4.119 4.170 0.001 0.000 0.285 196 I C 0.733 176.756 176.117 -0.156 0.000 1.129 196 I CA 0.312 61.511 61.300 -0.170 0.000 1.397 196 I CB 0.359 38.207 38.000 -0.254 0.000 1.399 196 I HN -0.106 nan 8.210 nan 0.000 0.537 197 S N 7.343 122.985 115.700 -0.097 0.000 2.578 197 S HA 0.716 5.186 4.470 0.001 0.000 0.301 197 S C -0.680 173.908 174.600 -0.019 0.000 1.091 197 S CA -0.687 57.464 58.200 -0.082 0.000 1.032 197 S CB 1.485 64.673 63.200 -0.020 0.000 1.064 197 S HN 0.518 nan 8.310 nan 0.000 0.508 198 I N 3.630 124.177 120.570 -0.038 0.000 2.582 198 I HA 0.525 4.695 4.170 0.001 0.000 0.292 198 I C -1.524 174.652 176.117 0.098 0.000 1.066 198 I CA -1.123 60.191 61.300 0.024 0.000 1.053 198 I CB 1.524 39.443 38.000 -0.136 0.000 1.241 198 I HN 0.657 nan 8.210 nan 0.000 0.421 199 I N 8.211 128.872 120.570 0.152 0.000 2.307 199 I HA 0.361 4.531 4.170 0.001 0.000 0.289 199 I C -0.474 175.789 176.117 0.243 0.000 1.021 199 I CA -0.348 61.047 61.300 0.158 0.000 1.224 199 I CB 0.954 39.037 38.000 0.139 0.000 1.376 199 I HN 0.352 nan 8.210 nan 0.000 0.470 200 I N 5.805 126.476 120.570 0.168 0.000 2.321 200 I HA 0.203 4.373 4.170 0.001 0.000 0.291 200 I C 1.023 177.290 176.117 0.251 0.000 0.998 200 I CA -0.371 61.038 61.300 0.182 0.000 1.227 200 I CB 0.962 38.908 38.000 -0.089 0.000 1.368 200 I HN 0.633 nan 8.210 nan 0.000 0.466 201 H N 3.227 122.361 119.070 0.106 0.000 2.553 201 H HA 0.246 4.802 4.556 0.001 0.000 0.265 201 H C 0.185 175.571 175.328 0.097 0.000 0.964 201 H CA -0.148 55.956 56.048 0.093 0.000 1.156 201 H CB 0.761 30.572 29.762 0.083 0.000 1.411 201 H HN 0.489 nan 8.280 nan 0.000 0.558 202 S N 0.126 115.968 115.700 0.236 0.000 2.661 202 S HA 0.174 4.644 4.470 0.001 0.000 0.285 202 S C -0.440 174.285 174.600 0.208 0.000 1.138 202 S CA -1.006 57.300 58.200 0.176 0.000 0.855 202 S CB 2.654 65.943 63.200 0.147 0.000 1.136 202 S HN 0.255 nan 8.310 nan 0.000 0.484 203 E N 0.797 121.070 120.200 0.121 0.000 2.408 203 E HA 0.447 4.797 4.350 0.001 0.000 0.259 203 E C -0.752 175.917 176.600 0.115 0.000 1.110 203 E CA -0.034 56.396 56.400 0.050 0.000 0.929 203 E CB 0.339 29.954 29.700 -0.142 0.000 0.971 203 E HN 0.511 nan 8.360 nan 0.000 0.438 204 F N -1.581 118.224 119.950 -0.242 0.000 2.741 204 F HA 0.590 5.117 4.527 0.000 0.000 0.313 204 F C -1.686 173.889 175.800 -0.376 0.000 1.153 204 F CA -1.244 56.642 58.000 -0.191 0.000 0.931 204 F CB 0.981 39.989 39.000 0.013 0.000 1.335 204 F HN 0.269 nan 8.300 nan 0.000 0.460 205 Y N 1.130 121.556 120.300 0.210 0.000 2.602 205 Y HA 0.772 5.322 4.550 0.001 0.000 0.342 205 Y C -0.533 175.533 175.900 0.277 0.000 1.029 205 Y CA -1.382 56.800 58.100 0.136 0.000 1.080 205 Y CB 2.158 40.614 38.460 -0.005 0.000 1.284 205 Y HN 0.524 nan 8.280 nan 0.000 0.485 206 I N 3.373 124.177 120.570 0.391 0.000 2.418 206 I HA 0.466 4.636 4.170 0.001 0.000 0.287 206 I C -1.115 175.212 176.117 0.349 0.000 1.008 206 I CA -0.468 61.037 61.300 0.342 0.000 1.104 206 I CB 1.501 39.602 38.000 0.168 0.000 1.264 206 I HN 0.391 nan 8.210 nan 0.000 0.438 207 I N 7.693 128.510 120.570 0.411 0.000 2.466 207 I HA 0.379 4.549 4.170 0.001 0.000 0.289 207 I C -2.411 173.949 176.117 0.405 0.000 1.026 207 I CA -2.133 59.387 61.300 0.366 0.000 1.078 207 I CB 2.396 40.574 38.000 0.297 0.000 1.249 207 I HN 0.214 nan 8.210 nan 0.000 0.429 208 P HA 0.075 nan 4.420 nan 0.000 0.268 208 P C 0.498 177.829 177.300 0.052 0.000 1.208 208 P CA -0.260 62.836 63.100 -0.006 0.000 0.777 208 P CB 0.735 32.408 31.700 -0.045 0.000 0.875 209 R N 1.996 122.413 120.500 -0.138 0.000 2.139 209 R HA -0.169 4.172 4.340 0.001 0.000 0.243 209 R C 1.832 178.110 176.300 -0.036 0.000 1.145 209 R CA 2.300 58.347 56.100 -0.088 0.000 0.976 209 R CB -0.586 29.484 30.300 -0.384 0.000 0.866 209 R HN 0.606 nan 8.270 nan 0.000 0.449 210 S N -0.542 115.106 115.700 -0.086 0.000 2.515 210 S HA -0.089 4.382 4.470 0.001 0.000 0.231 210 S C 1.097 175.691 174.600 -0.011 0.000 0.987 210 S CA 0.552 58.715 58.200 -0.063 0.000 0.936 210 S CB 0.182 63.339 63.200 -0.072 0.000 0.766 210 S HN 0.464 nan 8.310 nan 0.000 0.528 211 Q N 0.472 120.292 119.800 0.034 0.000 2.225 211 Q HA 0.283 4.623 4.340 0.001 0.000 0.259 211 Q C 1.140 177.158 176.000 0.030 0.000 0.872 211 Q CA -0.220 55.606 55.803 0.039 0.000 1.042 211 Q CB 0.273 29.051 28.738 0.067 0.000 1.142 211 Q HN 0.690 nan 8.270 nan 0.000 0.463 212 E N 0.945 121.166 120.200 0.036 0.000 2.118 212 E HA -0.227 4.123 4.350 0.001 0.000 0.195 212 E C 1.749 178.296 176.600 -0.088 0.000 0.992 212 E CA 1.684 58.056 56.400 -0.047 0.000 0.804 212 E CB 0.227 29.967 29.700 0.066 0.000 0.741 212 E HN 0.413 nan 8.360 nan 0.000 0.458 213 S N 0.426 116.094 115.700 -0.054 0.000 2.382 213 S HA -0.166 4.304 4.470 0.001 0.000 0.228 213 S C 1.796 176.320 174.600 -0.126 0.000 1.027 213 S CA 1.037 59.195 58.200 -0.071 0.000 0.991 213 S CB -0.200 62.965 63.200 -0.058 0.000 0.823 213 S HN 0.205 nan 8.310 nan 0.000 0.469 214 K N 0.349 120.681 120.400 -0.113 0.000 2.026 214 K HA -0.057 4.263 4.320 0.001 0.000 0.208 214 K C 2.602 179.108 176.600 -0.155 0.000 1.048 214 K CA 1.234 57.425 56.287 -0.161 0.000 0.929 214 K CB -0.798 31.686 32.500 -0.027 0.000 0.713 214 K HN 0.510 nan 8.250 nan 0.000 0.439 215 C N 2.259 121.494 119.300 -0.108 0.000 2.413 215 C HA -0.150 4.310 4.460 0.001 0.000 0.276 215 C C 2.638 177.383 174.990 -0.408 0.000 1.236 215 C CA 1.170 60.065 59.018 -0.205 0.000 1.735 215 C CB -1.234 26.222 27.740 -0.474 0.000 2.031 215 C HN 0.525 nan 8.230 nan 0.000 0.474 216 N N 0.583 119.059 118.700 -0.374 0.000 2.069 216 N HA -0.210 4.531 4.740 0.001 0.000 0.191 216 N C 1.846 177.168 175.510 -0.313 0.000 1.031 216 N CA 2.231 55.061 53.050 -0.367 0.000 0.852 216 N CB -0.641 37.819 38.487 -0.044 0.000 1.018 216 N HN 0.791 nan 8.380 nan 0.000 0.423 217 E N -0.857 119.168 120.200 -0.291 0.000 2.085 217 E HA -0.201 4.149 4.350 0.001 0.000 0.194 217 E C 1.825 178.219 176.600 -0.343 0.000 0.994 217 E CA 1.267 57.470 56.400 -0.327 0.000 0.801 217 E CB -0.186 29.263 29.700 -0.419 0.000 0.743 217 E HN 0.538 nan 8.360 nan 0.000 0.453 218 Y N 0.158 120.322 120.300 -0.227 0.000 2.200 218 Y HA -0.184 4.366 4.550 0.001 0.000 0.290 218 Y C 2.382 178.131 175.900 -0.251 0.000 1.137 218 Y CA 0.496 58.460 58.100 -0.226 0.000 1.163 218 Y CB -0.035 38.281 38.460 -0.239 0.000 0.988 218 Y HN 0.129 nan 8.280 nan 0.000 0.518 219 I N 0.479 120.920 120.570 -0.214 0.000 2.194 219 I HA -0.336 3.835 4.170 0.001 0.000 0.246 219 I C 1.556 177.558 176.117 -0.191 0.000 1.093 219 I CA 1.679 62.793 61.300 -0.310 0.000 1.355 219 I CB -0.814 36.767 38.000 -0.700 0.000 1.046 219 I HN 0.405 nan 8.210 nan 0.000 0.413 220 N N 0.539 119.131 118.700 -0.181 0.000 2.415 220 N HA -0.021 4.719 4.740 0.001 0.000 0.176 220 N C 1.083 176.550 175.510 -0.073 0.000 1.042 220 N CA 0.593 53.580 53.050 -0.105 0.000 0.902 220 N CB 0.128 38.558 38.487 -0.095 0.000 0.986 220 N HN 0.481 nan 8.380 nan 0.000 0.447 221 N N -0.366 118.284 118.700 -0.083 0.000 2.145 221 N HA 0.141 4.882 4.740 0.001 0.000 0.219 221 N C 0.652 176.143 175.510 -0.031 0.000 1.266 221 N CA 0.415 53.429 53.050 -0.060 0.000 0.902 221 N CB 2.299 40.733 38.487 -0.087 0.000 1.078 221 N HN 0.104 nan 8.380 nan 0.000 0.513 222 G N 1.499 110.291 108.800 -0.013 0.000 2.756 222 G HA2 -0.192 3.768 3.960 0.001 0.000 0.678 222 G HA3 -0.192 3.768 3.960 0.001 0.000 0.678 222 G C -0.483 174.472 174.900 0.092 0.000 1.349 222 G CA -0.714 44.395 45.100 0.016 0.000 0.847 222 G HN 0.075 nan 8.290 nan 0.000 0.548 223 L N 0.000 121.248 121.223 0.041 0.000 2.949 223 L HA 0.000 4.340 4.340 0.001 0.000 0.249 223 L CA 0.000 54.854 54.840 0.023 0.000 0.813 223 L CB 0.000 41.967 42.059 -0.153 0.000 0.961 223 L HN 0.000 nan 8.230 nan 0.000 0.502