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_G 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 1.952 121.863 119.914 -0.005 0.000 2.524 61 V HA 0.726 4.846 4.120 0.000 0.000 0.297 61 V C -1.141 174.952 176.094 -0.002 0.000 1.035 61 V CA -0.566 61.731 62.300 -0.003 0.000 0.867 61 V CB 1.663 33.484 31.823 -0.003 0.000 1.004 61 V HN 0.968 nan 8.190 nan 0.000 0.426 62 E N 4.347 124.547 120.200 0.001 0.000 2.293 62 E HA 0.564 4.914 4.350 0.000 0.000 0.270 62 E C -2.520 174.086 176.600 0.009 0.000 0.879 62 E CA -1.659 54.744 56.400 0.005 0.000 0.756 62 E CB 2.246 31.950 29.700 0.005 0.000 1.208 62 E HN 0.516 nan 8.360 nan 0.000 0.428 63 P HA 0.089 nan 4.420 nan 0.000 0.269 63 P C 0.079 177.391 177.300 0.019 0.000 1.215 63 P CA -0.365 62.745 63.100 0.017 0.000 0.780 63 P CB 0.386 32.102 31.700 0.028 0.000 0.898 64 V N 0.171 120.088 119.914 0.004 0.000 3.036 64 V HA 0.310 4.430 4.120 0.000 0.000 0.308 64 V C 0.548 176.636 176.094 -0.009 0.000 1.070 64 V CA -1.031 61.258 62.300 -0.018 0.000 1.056 64 V CB 0.052 31.853 31.823 -0.037 0.000 1.084 64 V HN 0.352 nan 8.190 nan 0.000 0.471 65 L N 1.252 122.433 121.223 -0.070 0.000 2.483 65 L HA 0.197 4.538 4.340 0.000 0.000 0.275 65 L C 0.435 177.354 176.870 0.082 0.000 1.220 65 L CA 0.098 54.922 54.840 -0.028 0.000 0.833 65 L CB 0.025 41.925 42.059 -0.265 0.000 1.102 65 L HN 0.820 nan 8.230 nan 0.000 0.490 66 D N 1.503 121.996 120.400 0.155 0.000 2.338 66 D HA 0.492 5.132 4.640 0.000 0.000 0.255 66 D C 0.185 176.587 176.300 0.170 0.000 1.237 66 D CA 0.969 55.060 54.000 0.151 0.000 0.883 66 D CB 0.556 41.485 40.800 0.215 0.000 1.087 66 D HN 0.677 nan 8.370 nan 0.000 0.485 67 G N 3.422 112.143 108.800 -0.132 0.000 2.340 67 G HA2 0.096 4.056 3.960 0.000 0.000 0.282 67 G HA3 0.096 4.056 3.960 0.000 0.000 0.282 67 G C -2.835 171.857 174.900 -0.347 0.000 1.312 67 G CA -0.896 43.906 45.100 -0.497 0.000 0.942 67 G HN 0.436 nan 8.290 nan 0.000 0.495 68 P HA 0.479 nan 4.420 nan 0.000 0.287 68 P C -1.069 175.768 177.300 -0.772 0.000 1.294 68 P CA -0.144 62.438 63.100 -0.863 0.000 0.776 68 P CB 0.321 31.626 31.700 -0.658 0.000 0.889 69 Y N 1.296 121.083 120.300 -0.856 0.000 2.411 69 Y HA 0.076 4.626 4.550 0.000 0.000 0.333 69 Y C 1.577 177.111 175.900 -0.610 0.000 1.186 69 Y CA 0.221 57.815 58.100 -0.844 0.000 1.381 69 Y CB 0.536 38.110 38.460 -1.476 0.000 1.273 69 Y HN 0.308 nan 8.280 nan 0.000 0.546 70 Q N 3.657 123.357 119.800 -0.167 0.000 2.249 70 Q HA 0.326 4.666 4.340 0.000 0.000 0.226 70 Q C -2.312 173.759 176.000 0.118 0.000 0.983 70 Q CA -2.288 53.489 55.803 -0.043 0.000 0.930 70 Q CB 0.211 28.916 28.738 -0.054 0.000 1.193 70 Q HN 0.396 nan 8.270 nan 0.000 0.508 71 P HA 0.021 nan 4.420 nan 0.000 0.265 71 P C -0.472 176.896 177.300 0.113 0.000 1.187 71 P CA 0.630 63.819 63.100 0.148 0.000 0.766 71 P CB 0.557 32.303 31.700 0.078 0.000 0.820 72 T N 0.975 115.599 114.554 0.116 0.000 2.700 72 T HA 0.427 4.777 4.350 0.000 0.000 0.307 72 T C -1.437 173.306 174.700 0.071 0.000 1.580 72 T CA -0.447 61.706 62.100 0.088 0.000 0.992 72 T CB 0.733 69.670 68.868 0.114 0.000 1.577 72 T HN 0.158 nan 8.240 nan 0.000 0.496 73 T N 2.567 117.168 114.554 0.079 0.000 2.797 73 T HA 0.743 5.093 4.350 0.000 0.000 0.279 73 T C -1.676 173.133 174.700 0.182 0.000 0.991 73 T CA -0.353 61.808 62.100 0.102 0.000 0.979 73 T CB 0.671 69.585 68.868 0.077 0.000 0.943 73 T HN 0.404 nan 8.240 nan 0.000 0.444 74 F N 2.768 122.695 119.950 -0.038 0.000 2.596 74 F HA 0.503 5.030 4.527 0.000 0.000 0.311 74 F C -0.804 174.958 175.800 -0.064 0.000 1.116 74 F CA -1.787 56.181 58.000 -0.054 0.000 0.957 74 F CB 1.811 40.755 39.000 -0.092 0.000 1.250 74 F HN 0.403 nan 8.300 nan 0.000 0.444 75 K N 7.527 127.801 120.400 -0.210 0.000 2.257 75 K HA 0.474 4.795 4.320 0.000 0.000 0.270 75 K C -2.674 173.432 176.600 -0.824 0.000 1.098 75 K CA -1.694 54.369 56.287 -0.373 0.000 0.943 75 K CB 0.616 33.008 32.500 -0.180 0.000 1.316 75 K HN 0.255 nan 8.250 nan 0.000 0.447 76 P HA 0.144 nan 4.420 nan 0.000 0.275 76 P C -2.612 174.392 177.300 -0.494 0.000 1.228 76 P CA -1.309 61.131 63.100 -1.100 0.000 0.786 76 P CB 0.294 31.605 31.700 -0.650 0.000 0.927 77 P HA 0.092 nan 4.420 nan 0.000 0.275 77 P C -0.474 176.834 177.300 0.014 0.000 1.228 77 P CA -0.096 62.955 63.100 -0.082 0.000 0.786 77 P CB 0.494 32.197 31.700 0.005 0.000 0.927 78 N N 1.844 120.557 118.700 0.022 0.000 2.453 78 N HA 0.008 4.748 4.740 0.000 0.000 0.253 78 N C 0.427 175.977 175.510 0.068 0.000 1.252 78 N CA 0.569 53.633 53.050 0.024 0.000 0.917 78 N CB -0.485 38.009 38.487 0.010 0.000 1.117 78 N HN 0.440 nan 8.380 nan 0.000 0.442 79 D N -0.662 119.718 120.400 -0.034 0.000 3.099 79 D HA -0.221 4.419 4.640 0.000 0.000 0.213 79 D C -1.033 175.015 176.300 -0.419 0.000 1.121 79 D CA 1.030 54.902 54.000 -0.214 0.000 0.951 79 D CB -1.685 38.991 40.800 -0.206 0.000 1.102 79 D HN 0.477 nan 8.370 nan 0.000 0.423 80 Y N -0.926 119.314 120.300 -0.099 0.000 2.376 80 Y HA 0.460 5.011 4.550 0.000 0.000 0.340 80 Y C 0.230 176.109 175.900 -0.036 0.000 0.965 80 Y CA -1.099 56.995 58.100 -0.010 0.000 1.078 80 Y CB 0.882 39.384 38.460 0.069 0.000 1.193 80 Y HN -0.165 nan 8.280 nan 0.000 0.452 81 W N 4.699 126.121 121.300 0.203 0.000 2.216 81 W HA 0.457 5.117 4.660 0.000 0.000 0.326 81 W C -0.699 175.970 176.519 0.251 0.000 1.319 81 W CA -0.320 57.147 57.345 0.203 0.000 1.213 81 W CB 0.536 30.115 29.460 0.197 0.000 1.171 81 W HN 0.238 nan 8.180 nan 0.000 0.557 82 L N 5.483 126.991 121.223 0.474 0.000 2.264 82 L HA 0.364 4.704 4.340 0.000 0.000 0.289 82 L C -0.404 176.722 176.870 0.426 0.000 1.044 82 L CA -1.073 54.013 54.840 0.411 0.000 0.807 82 L CB 0.548 42.709 42.059 0.169 0.000 1.192 82 L HN 0.210 nan 8.230 nan 0.000 0.425 83 L N 5.922 127.401 121.223 0.428 0.000 2.283 83 L HA 0.501 4.842 4.340 0.000 0.000 0.281 83 L C -0.430 176.646 176.870 0.343 0.000 1.033 83 L CA 0.116 55.146 54.840 0.316 0.000 0.848 83 L CB 0.712 42.921 42.059 0.249 0.000 1.226 83 L HN 0.396 nan 8.230 nan 0.000 0.429 84 I N 3.372 124.080 120.570 0.230 0.000 2.321 84 I HA 0.282 4.452 4.170 0.000 0.000 0.291 84 I C 0.241 176.420 176.117 0.103 0.000 0.998 84 I CA -0.285 61.143 61.300 0.213 0.000 1.227 84 I CB 1.682 39.788 38.000 0.177 0.000 1.368 84 I HN 0.534 nan 8.210 nan 0.000 0.466 85 S N 4.890 120.662 115.700 0.120 0.000 2.434 85 S HA 0.227 4.697 4.470 0.000 0.000 0.318 85 S C -0.131 174.474 174.600 0.008 0.000 1.062 85 S CA -0.422 57.808 58.200 0.049 0.000 1.116 85 S CB 0.544 63.817 63.200 0.121 0.000 0.977 85 S HN 0.625 nan 8.310 nan 0.000 0.480 86 S N 3.718 119.380 115.700 -0.062 0.000 2.499 86 S HA 0.264 4.734 4.470 0.000 0.000 0.275 86 S C 0.832 175.356 174.600 -0.125 0.000 1.257 86 S CA -0.664 57.514 58.200 -0.038 0.000 1.050 86 S CB 0.054 63.285 63.200 0.052 0.000 0.937 86 S HN 0.885 nan 8.310 nan 0.000 0.490 87 N N 3.314 121.967 118.700 -0.079 0.000 2.200 87 N HA 0.171 4.911 4.740 0.000 0.000 0.224 87 N C -0.098 175.375 175.510 -0.062 0.000 1.179 87 N CA -0.332 52.660 53.050 -0.097 0.000 0.877 87 N CB 0.694 39.163 38.487 -0.029 0.000 1.072 87 N HN 0.473 nan 8.380 nan 0.000 0.519 88 T N -0.259 114.266 114.554 -0.048 0.000 2.718 88 T HA 0.304 4.654 4.350 0.000 0.000 0.306 88 T C -1.579 173.238 174.700 0.196 0.000 1.485 88 T CA -0.709 61.450 62.100 0.098 0.000 0.997 88 T CB 0.738 69.680 68.868 0.124 0.000 1.504 88 T HN 0.300 nan 8.240 nan 0.000 0.497 89 N N 0.551 119.468 118.700 0.362 0.000 2.405 89 N HA 0.732 5.472 4.740 0.000 0.000 0.269 89 N C 0.826 176.495 175.510 0.266 0.000 1.249 89 N CA 0.669 53.963 53.050 0.406 0.000 0.974 89 N CB 0.065 38.766 38.487 0.355 0.000 1.204 89 N HN 1.344 nan 8.380 nan 0.000 0.565 90 G N -1.861 107.110 108.800 0.286 0.000 2.445 90 G HA2 -0.132 3.828 3.960 0.000 0.000 0.212 90 G HA3 -0.132 3.828 3.960 0.000 0.000 0.212 90 G C -1.332 173.648 174.900 0.133 0.000 1.217 90 G CA -0.233 45.052 45.100 0.309 0.000 1.002 90 G HN 0.789 nan 8.290 nan 0.000 0.574 91 V N 1.310 121.246 119.914 0.036 0.000 2.488 91 V HA 0.365 4.485 4.120 0.000 0.000 0.277 91 V C 1.622 177.485 176.094 -0.384 0.000 1.046 91 V CA 0.278 62.423 62.300 -0.258 0.000 0.986 91 V CB 1.048 32.646 31.823 -0.375 0.000 0.989 91 V HN 0.849 nan 8.190 nan 0.000 0.475 92 V N 4.778 124.534 119.914 -0.264 0.000 2.426 92 V HA 0.093 4.213 4.120 0.000 0.000 0.242 92 V C 0.271 176.356 176.094 -0.015 0.000 1.036 92 V CA 1.170 63.423 62.300 -0.080 0.000 1.044 92 V CB -0.415 31.434 31.823 0.043 0.000 0.688 92 V HN 0.948 nan 8.190 nan 0.000 0.462 93 Y N -1.223 118.983 120.300 -0.157 0.000 2.624 93 Y HA 0.747 5.298 4.550 0.000 0.000 0.334 93 Y C -1.327 174.529 175.900 -0.074 0.000 1.155 93 Y CA -2.130 55.955 58.100 -0.025 0.000 1.046 93 Y CB 0.971 39.462 38.460 0.051 0.000 1.316 93 Y HN 0.092 nan 8.280 nan 0.000 0.457 94 E N 1.503 121.868 120.200 0.275 0.000 2.255 94 E HA 0.511 4.861 4.350 0.000 0.000 0.256 94 E C -1.524 175.300 176.600 0.373 0.000 0.887 94 E CA -0.940 55.471 56.400 0.018 0.000 0.782 94 E CB 2.079 31.466 29.700 -0.521 0.000 1.214 94 E HN 0.603 nan 8.360 nan 0.000 0.417 95 S N 2.716 118.823 115.700 0.680 0.000 2.478 95 S HA 0.652 5.122 4.470 0.000 0.000 0.312 95 S C -0.879 174.063 174.600 0.570 0.000 1.094 95 S CA -0.296 58.250 58.200 0.576 0.000 1.081 95 S CB 1.527 65.054 63.200 0.545 0.000 1.007 95 S HN 0.434 nan 8.310 nan 0.000 0.475 96 T N 2.407 117.130 114.554 0.282 0.000 2.885 96 T HA 0.390 4.740 4.350 0.000 0.000 0.322 96 T C -0.273 174.312 174.700 -0.192 0.000 1.387 96 T CA -0.630 61.389 62.100 -0.135 0.000 1.041 96 T CB 0.905 69.315 68.868 -0.763 0.000 1.287 96 T HN 0.699 nan 8.240 nan 0.000 0.491 97 N N 2.120 120.616 118.700 -0.340 0.000 2.236 97 N HA 0.142 4.882 4.740 0.000 0.000 0.196 97 N C 0.340 175.632 175.510 -0.364 0.000 1.114 97 N CA -0.179 52.702 53.050 -0.282 0.000 0.859 97 N CB -0.255 38.110 38.487 -0.204 0.000 0.982 97 N HN 0.648 nan 8.380 nan 0.000 0.493 98 N N -0.219 118.076 118.700 -0.676 0.000 2.714 98 N HA -0.237 4.503 4.740 0.000 0.000 0.250 98 N C -0.259 175.101 175.510 -0.251 0.000 1.117 98 N CA 1.199 53.965 53.050 -0.472 0.000 0.719 98 N CB -1.147 37.276 38.487 -0.107 0.000 1.081 98 N HN 0.606 nan 8.380 nan 0.000 0.557 99 N N 0.833 119.296 118.700 -0.395 0.000 3.411 99 N HA -0.018 4.722 4.740 0.000 0.000 0.236 99 N C 0.160 175.711 175.510 0.067 0.000 1.053 99 N CA 1.429 54.439 53.050 -0.067 0.000 1.133 99 N CB 0.008 38.452 38.487 -0.072 0.000 1.460 99 N HN 0.144 nan 8.380 nan 0.000 0.724 100 D N -1.114 119.289 120.400 0.005 0.000 2.556 100 D HA 0.181 4.821 4.640 0.000 0.000 0.237 100 D C -0.845 175.617 176.300 0.269 0.000 1.296 100 D CA -0.304 53.806 54.000 0.185 0.000 0.807 100 D CB -0.455 40.433 40.800 0.146 0.000 1.084 100 D HN 0.210 nan 8.370 nan 0.000 0.510 101 F N 1.001 120.866 119.950 -0.142 0.000 2.607 101 F HA 0.517 5.044 4.527 0.000 0.000 0.322 101 F C -1.937 173.676 175.800 -0.311 0.000 1.176 101 F CA -0.596 57.386 58.000 -0.030 0.000 0.977 101 F CB 1.379 40.386 39.000 0.012 0.000 1.242 101 F HN -0.140 nan 8.300 nan 0.000 0.465 102 W N 5.756 126.646 121.300 -0.684 0.000 2.830 102 W HA 0.429 5.089 4.660 0.000 0.000 0.335 102 W C -1.230 175.048 176.519 -0.403 0.000 1.043 102 W CA -0.739 56.289 57.345 -0.528 0.000 1.239 102 W CB 2.605 31.618 29.460 -0.745 0.000 1.378 102 W HN 0.322 nan 8.180 nan 0.000 0.456 103 T N 2.308 116.986 114.554 0.208 0.000 2.879 103 T HA 0.609 4.959 4.350 0.000 0.000 0.290 103 T C -0.480 174.515 174.700 0.491 0.000 0.993 103 T CA -0.346 61.963 62.100 0.349 0.000 0.975 103 T CB 1.810 70.858 68.868 0.301 0.000 0.981 103 T HN 0.400 nan 8.240 nan 0.000 0.439 104 A N 2.787 125.766 122.820 0.266 0.000 2.342 104 A HA 0.820 5.140 4.320 0.000 0.000 0.323 104 A C -0.564 176.842 177.584 -0.297 0.000 1.125 104 A CA -0.641 51.345 52.037 -0.085 0.000 0.785 104 A CB 1.108 19.990 19.000 -0.196 0.000 1.221 104 A HN 0.663 nan 8.150 nan 0.000 0.463 105 V N 3.819 123.395 119.914 -0.562 0.000 2.394 105 V HA 0.436 4.556 4.120 0.000 0.000 0.282 105 V C -0.018 175.896 176.094 -0.300 0.000 1.031 105 V CA -0.255 61.789 62.300 -0.427 0.000 0.881 105 V CB 1.100 32.577 31.823 -0.577 0.000 0.982 105 V HN 0.767 nan 8.190 nan 0.000 0.451 106 I N 2.370 122.812 120.570 -0.214 0.000 2.441 106 I HA 0.946 5.116 4.170 0.000 0.000 0.295 106 I C 0.024 176.153 176.117 0.020 0.000 0.994 106 I CA -0.669 60.491 61.300 -0.233 0.000 1.144 106 I CB 1.894 39.497 38.000 -0.662 0.000 1.314 106 I HN 0.561 nan 8.210 nan 0.000 0.445 107 A N 6.214 129.078 122.820 0.074 0.000 2.276 107 A HA 0.737 5.057 4.320 0.000 0.000 0.316 107 A C -0.543 177.128 177.584 0.146 0.000 1.229 107 A CA -0.541 51.536 52.037 0.066 0.000 0.851 107 A CB 1.177 20.319 19.000 0.236 0.000 1.165 107 A HN 0.614 nan 8.150 nan 0.000 0.513 108 V N 4.465 124.405 119.914 0.044 0.000 2.444 108 V HA 0.291 4.411 4.120 0.000 0.000 0.294 108 V C 0.270 176.116 176.094 -0.412 0.000 1.022 108 V CA -0.831 61.454 62.300 -0.025 0.000 0.850 108 V CB 1.410 33.301 31.823 0.114 0.000 0.992 108 V HN 1.062 nan 8.190 nan 0.000 0.426 109 E N 5.927 125.656 120.200 -0.785 0.000 2.409 109 E HA 0.209 4.559 4.350 0.000 0.000 0.257 109 E C -2.671 173.372 176.600 -0.929 0.000 1.150 109 E CA -1.712 53.722 56.400 -1.610 0.000 0.942 109 E CB 0.157 29.154 29.700 -1.172 0.000 0.979 109 E HN 0.324 nan 8.360 nan 0.000 0.447 110 P HA -0.042 nan 4.420 nan 0.000 0.268 110 P C -0.792 176.261 177.300 -0.411 0.000 1.208 110 P CA 0.449 63.153 63.100 -0.659 0.000 0.777 110 P CB 0.074 31.368 31.700 -0.677 0.000 0.875 111 H N -2.017 116.958 119.070 -0.159 0.000 2.819 111 H HA -0.108 4.448 4.556 0.000 0.000 0.323 111 H C -0.740 174.529 175.328 -0.098 0.000 1.243 111 H CA 0.054 56.040 56.048 -0.104 0.000 1.163 111 H CB -2.440 27.272 29.762 -0.085 0.000 1.493 111 H HN 0.087 nan 8.280 nan 0.000 0.434 112 V N 1.309 121.215 119.914 -0.012 0.000 2.350 112 V HA 0.208 4.328 4.120 0.000 0.000 0.276 112 V C 0.801 176.895 176.094 -0.001 0.000 1.028 112 V CA -0.384 61.901 62.300 -0.025 0.000 0.860 112 V CB 1.851 33.639 31.823 -0.059 0.000 0.990 112 V HN 0.431 nan 8.190 nan 0.000 0.453 113 S N 3.432 119.133 115.700 0.001 0.000 2.572 113 S HA 0.155 4.626 4.470 0.000 0.000 0.279 113 S C 0.151 174.748 174.600 -0.004 0.000 1.341 113 S CA -0.308 57.892 58.200 0.001 0.000 1.043 113 S CB 0.677 63.875 63.200 -0.003 0.000 0.887 113 S HN 0.817 nan 8.310 nan 0.000 0.516 114 Q N 1.680 121.478 119.800 -0.002 0.000 2.339 114 Q HA 0.168 4.508 4.340 0.000 0.000 0.308 114 Q C -0.136 175.860 176.000 -0.006 0.000 1.097 114 Q CA 0.995 56.795 55.803 -0.005 0.000 1.007 114 Q CB -0.085 28.652 28.738 -0.002 0.000 1.051 114 Q HN 0.654 nan 8.270 nan 0.000 0.381 115 T N 3.661 118.211 114.554 -0.006 0.000 2.769 115 T HA 0.327 4.677 4.350 0.000 0.000 0.306 115 T C -1.519 173.181 174.700 0.000 0.000 1.400 115 T CA -0.879 61.216 62.100 -0.007 0.000 1.007 115 T CB 0.859 69.719 68.868 -0.013 0.000 1.392 115 T HN 0.692 nan 8.240 nan 0.000 0.500 116 N N 2.257 120.953 118.700 -0.008 0.000 2.430 116 N HA 0.330 5.070 4.740 0.000 0.000 0.265 116 N C -0.746 174.748 175.510 -0.026 0.000 1.100 116 N CA 0.079 53.125 53.050 -0.007 0.000 0.961 116 N CB 0.396 38.867 38.487 -0.026 0.000 1.075 116 N HN 0.476 nan 8.380 nan 0.000 0.478 117 R N 2.109 122.605 120.500 -0.007 0.000 2.670 117 R HA 0.264 4.604 4.340 0.000 0.000 0.289 117 R C -0.617 175.549 176.300 -0.223 0.000 0.965 117 R CA -0.751 55.268 56.100 -0.134 0.000 0.899 117 R CB 2.150 32.374 30.300 -0.127 0.000 1.173 117 R HN 0.567 nan 8.270 nan 0.000 0.456 118 Q N 2.009 121.550 119.800 -0.430 0.000 2.274 118 Q HA 0.433 4.773 4.340 0.000 0.000 0.260 118 Q C -1.653 173.994 176.000 -0.589 0.000 0.974 118 Q CA -0.577 55.027 55.803 -0.332 0.000 0.876 118 Q CB 1.278 29.910 28.738 -0.177 0.000 1.297 118 Q HN 0.515 nan 8.270 nan 0.000 0.446 119 Y N 1.624 121.958 120.300 0.057 0.000 2.534 119 Y HA 0.453 5.003 4.550 0.000 0.000 0.345 119 Y C -0.648 175.275 175.900 0.038 0.000 1.031 119 Y CA -0.921 57.211 58.100 0.055 0.000 1.022 119 Y CB 1.474 39.980 38.460 0.075 0.000 1.292 119 Y HN 0.475 nan 8.280 nan 0.000 0.459 120 I N 4.389 125.068 120.570 0.181 0.000 2.301 120 I HA 0.288 4.458 4.170 0.000 0.000 0.292 120 I C -0.908 175.263 176.117 0.090 0.000 1.046 120 I CA -0.171 61.205 61.300 0.126 0.000 1.282 120 I CB 0.373 38.436 38.000 0.106 0.000 1.409 120 I HN 0.312 nan 8.210 nan 0.000 0.484 121 L N 7.511 128.789 121.223 0.092 0.000 2.319 121 L HA 0.431 4.771 4.340 0.000 0.000 0.281 121 L C -0.489 176.528 176.870 0.244 0.000 1.005 121 L CA -0.806 54.041 54.840 0.013 0.000 0.828 121 L CB 0.767 42.822 42.059 -0.007 0.000 1.227 121 L HN 0.571 nan 8.230 nan 0.000 0.415 122 F N 2.327 122.413 119.950 0.228 0.000 3.067 122 F HA -0.251 4.276 4.527 0.000 0.000 0.279 122 F C 1.499 177.413 175.800 0.191 0.000 0.945 122 F CA 0.877 59.030 58.000 0.255 0.000 0.948 122 F CB -1.847 37.380 39.000 0.379 0.000 0.898 122 F HN 0.893 nan 8.300 nan 0.000 0.746 123 G N -0.572 108.364 108.800 0.227 0.000 2.162 123 G HA2 -0.304 3.656 3.960 0.000 0.000 0.260 123 G HA3 -0.304 3.656 3.960 0.000 0.000 0.260 123 G C -0.013 174.977 174.900 0.150 0.000 0.976 123 G CA 0.377 45.578 45.100 0.169 0.000 0.655 123 G HN 0.572 nan 8.290 nan 0.000 0.533 124 E N 0.456 120.761 120.200 0.175 0.000 2.199 124 E HA 0.340 4.690 4.350 0.000 0.000 0.269 124 E C -0.395 176.273 176.600 0.114 0.000 0.899 124 E CA -0.925 55.558 56.400 0.138 0.000 0.772 124 E CB 0.865 30.664 29.700 0.165 0.000 1.155 124 E HN 0.201 nan 8.360 nan 0.000 0.408 125 N N 3.429 122.171 118.700 0.069 0.000 2.442 125 N HA 0.105 4.845 4.740 0.000 0.000 0.265 125 N C -0.733 174.787 175.510 0.017 0.000 1.138 125 N CA 0.251 53.327 53.050 0.043 0.000 0.956 125 N CB 0.667 39.163 38.487 0.015 0.000 1.067 125 N HN 0.190 nan 8.380 nan 0.000 0.474 126 K N 2.419 122.827 120.400 0.012 0.000 2.427 126 K HA 0.353 4.673 4.320 0.000 0.000 0.252 126 K C -0.314 176.156 176.600 -0.218 0.000 0.931 126 K CA -0.533 55.682 56.287 -0.120 0.000 0.793 126 K CB 2.534 34.988 32.500 -0.077 0.000 1.211 126 K HN 0.476 nan 8.250 nan 0.000 0.426 127 Q N 1.612 121.155 119.800 -0.428 0.000 2.306 127 Q HA 0.620 4.960 4.340 0.000 0.000 0.265 127 Q C -0.915 174.645 176.000 -0.733 0.000 1.022 127 Q CA -0.753 54.834 55.803 -0.360 0.000 0.853 127 Q CB 1.605 30.227 28.738 -0.193 0.000 1.327 127 Q HN 0.354 nan 8.270 nan 0.000 0.449 128 F N 0.044 120.039 119.950 0.075 0.000 2.599 128 F HA 0.350 4.877 4.527 0.000 0.000 0.311 128 F C -0.046 175.756 175.800 0.002 0.000 1.076 128 F CA -1.198 56.821 58.000 0.031 0.000 0.937 128 F CB 1.440 40.446 39.000 0.010 0.000 1.282 128 F HN 0.327 nan 8.300 nan 0.000 0.460 129 N N 1.740 120.531 118.700 0.153 0.000 2.401 129 N HA 0.382 5.122 4.740 0.000 0.000 0.255 129 N C -1.047 174.472 175.510 0.015 0.000 1.110 129 N CA 0.029 53.115 53.050 0.060 0.000 0.949 129 N CB 1.593 40.098 38.487 0.031 0.000 1.110 129 N HN 0.240 nan 8.380 nan 0.000 0.490 130 V N 1.726 121.637 119.914 -0.005 0.000 2.604 130 V HA 0.455 4.575 4.120 0.000 0.000 0.305 130 V C 0.034 176.091 176.094 -0.062 0.000 1.043 130 V CA -0.693 61.557 62.300 -0.084 0.000 0.888 130 V CB 2.261 34.069 31.823 -0.026 0.000 0.995 130 V HN 0.608 nan 8.190 nan 0.000 0.429 131 E N 3.346 123.498 120.200 -0.081 0.000 2.343 131 E HA 0.464 4.814 4.350 0.000 0.000 0.278 131 E C -1.691 174.928 176.600 0.031 0.000 0.910 131 E CA -0.663 55.727 56.400 -0.017 0.000 0.757 131 E CB 2.045 31.744 29.700 -0.001 0.000 1.218 131 E HN 0.630 nan 8.360 nan 0.000 0.435 132 N N 3.346 122.063 118.700 0.027 0.000 2.607 132 N HA 0.216 4.956 4.740 0.000 0.000 0.271 132 N C -0.969 174.547 175.510 0.011 0.000 1.142 132 N CA -0.360 52.709 53.050 0.031 0.000 0.810 132 N CB 0.806 39.275 38.487 -0.030 0.000 1.306 132 N HN 0.457 nan 8.380 nan 0.000 0.536 133 N N 0.145 118.871 118.700 0.044 0.000 2.461 133 N HA -0.036 4.704 4.740 0.000 0.000 0.188 133 N C 0.374 175.951 175.510 0.113 0.000 1.134 133 N CA 0.221 53.324 53.050 0.089 0.000 0.878 133 N CB 0.200 38.729 38.487 0.070 0.000 0.972 133 N HN 0.668 nan 8.380 nan 0.000 0.456 134 S N 0.357 116.044 115.700 -0.021 0.000 2.713 134 S HA 0.193 4.663 4.470 0.000 0.000 0.283 134 S C 0.739 175.106 174.600 -0.389 0.000 1.161 134 S CA -0.674 57.480 58.200 -0.078 0.000 0.999 134 S CB 1.625 64.788 63.200 -0.063 0.000 1.039 134 S HN 0.162 nan 8.310 nan 0.000 0.548 135 D N -0.360 119.891 120.400 -0.249 0.000 2.340 135 D HA 0.107 4.747 4.640 0.000 0.000 0.220 135 D C 0.052 176.224 176.300 -0.214 0.000 1.039 135 D CA 0.167 53.963 54.000 -0.339 0.000 0.866 135 D CB -0.091 40.699 40.800 -0.016 0.000 0.913 135 D HN 0.456 nan 8.370 nan 0.000 0.523 136 K N -0.311 119.998 120.400 -0.152 0.000 2.123 136 K HA 0.322 4.642 4.320 0.000 0.000 0.248 136 K C -0.574 175.972 176.600 -0.090 0.000 0.969 136 K CA -0.934 55.335 56.287 -0.030 0.000 0.882 136 K CB 1.149 33.672 32.500 0.038 0.000 1.080 136 K HN -0.093 nan 8.250 nan 0.000 0.441 137 W N 1.780 123.022 121.300 -0.096 0.000 2.137 137 W HA 0.127 4.787 4.660 0.000 0.000 0.344 137 W C 0.242 176.573 176.519 -0.313 0.000 1.286 137 W CA 0.228 57.441 57.345 -0.219 0.000 1.240 137 W CB 0.463 29.809 29.460 -0.190 0.000 1.141 137 W HN 0.197 nan 8.180 nan 0.000 0.579 138 K N 2.326 122.539 120.400 -0.311 0.000 2.378 138 K HA 0.480 4.800 4.320 0.000 0.000 0.252 138 K C -1.579 174.571 176.600 -0.750 0.000 0.931 138 K CA -0.938 55.072 56.287 -0.462 0.000 0.794 138 K CB 1.615 33.839 32.500 -0.460 0.000 1.181 138 K HN 0.154 nan 8.250 nan 0.000 0.425 139 F N 2.882 122.640 119.950 -0.320 0.000 2.445 139 F HA 0.401 4.929 4.527 0.000 0.000 0.348 139 F C -0.591 175.012 175.800 -0.329 0.000 1.125 139 F CA -0.729 57.167 58.000 -0.173 0.000 0.983 139 F CB 0.743 39.715 39.000 -0.048 0.000 1.198 139 F HN 0.320 nan 8.300 nan 0.000 0.436 140 F N 1.665 121.627 119.950 0.019 0.000 2.404 140 F HA 0.349 4.876 4.527 0.000 0.000 0.354 140 F C 0.441 176.187 175.800 -0.090 0.000 1.122 140 F CA -0.904 57.065 58.000 -0.051 0.000 1.080 140 F CB 1.081 39.985 39.000 -0.160 0.000 1.131 140 F HN 0.375 nan 8.300 nan 0.000 0.471 141 E N 4.315 124.586 120.200 0.117 0.000 2.180 141 E HA 0.240 4.591 4.350 0.000 0.000 0.283 141 E C -0.560 176.092 176.600 0.087 0.000 1.061 141 E CA -0.424 56.023 56.400 0.079 0.000 0.861 141 E CB 0.691 30.469 29.700 0.130 0.000 1.056 141 E HN 0.324 nan 8.360 nan 0.000 0.407 142 M N 3.782 123.401 119.600 0.031 0.000 2.129 142 M HA 0.340 4.820 4.480 0.000 0.000 0.348 142 M C -0.721 175.815 176.300 0.393 0.000 1.116 142 M CA -0.720 54.632 55.300 0.087 0.000 1.022 142 M CB 0.113 32.549 32.600 -0.273 0.000 1.599 142 M HN 0.399 nan 8.290 nan 0.000 0.449 143 F N 4.655 124.775 119.950 0.283 0.000 2.508 143 F HA 0.699 5.226 4.527 0.000 0.000 0.325 143 F C -0.597 175.233 175.800 0.049 0.000 1.090 143 F CA -0.613 57.487 58.000 0.166 0.000 0.945 143 F CB 1.305 40.304 39.000 -0.000 0.000 1.156 143 F HN 0.599 nan 8.300 nan 0.000 0.463 144 K N 2.827 122.534 120.400 -1.154 0.000 2.477 144 K HA 0.701 5.021 4.320 0.000 0.000 0.255 144 K C -0.359 175.418 176.600 -1.372 0.000 0.952 144 K CA -0.898 54.666 56.287 -1.205 0.000 0.826 144 K CB 1.930 33.675 32.500 -1.258 0.000 1.331 144 K HN 0.667 nan 8.250 nan 0.000 0.437 145 G N 0.255 108.642 108.800 -0.688 0.000 3.126 145 G HA2 0.137 4.097 3.960 0.000 0.000 0.224 145 G HA3 0.137 4.097 3.960 0.000 0.000 0.224 145 G C -0.273 174.628 174.900 0.003 0.000 1.142 145 G CA 0.164 45.163 45.100 -0.168 0.000 0.759 145 G HN 0.749 nan 8.290 nan 0.000 0.550 146 S N -1.720 113.803 115.700 -0.295 0.000 2.607 146 S HA 0.517 4.987 4.470 0.000 0.000 0.273 146 S C 0.924 174.925 174.600 -0.998 0.000 1.148 146 S CA 0.434 58.441 58.200 -0.322 0.000 0.833 146 S CB 1.353 64.441 63.200 -0.186 0.000 1.130 146 S HN 0.177 nan 8.310 nan 0.000 0.470 147 S N 0.508 115.757 115.700 -0.751 0.000 2.370 147 S HA -0.190 4.280 4.470 0.000 0.000 0.226 147 S C 1.155 175.375 174.600 -0.634 0.000 1.033 147 S CA 1.735 59.464 58.200 -0.784 0.000 1.011 147 S CB -0.601 62.487 63.200 -0.187 0.000 0.852 147 S HN 0.744 nan 8.310 nan 0.000 0.457 148 Q N 0.538 120.083 119.800 -0.425 0.000 2.198 148 Q HA 0.300 4.641 4.340 0.000 0.000 0.209 148 Q C 0.806 176.607 176.000 -0.332 0.000 0.848 148 Q CA -0.036 55.577 55.803 -0.317 0.000 0.974 148 Q CB 0.726 29.352 28.738 -0.188 0.000 1.115 148 Q HN 0.608 nan 8.270 nan 0.000 0.494 149 G N 0.556 109.085 108.800 -0.452 0.000 2.634 149 G HA2 0.077 4.037 3.960 0.000 0.000 0.255 149 G HA3 0.077 4.037 3.960 0.000 0.000 0.255 149 G C -0.422 174.226 174.900 -0.421 0.000 1.205 149 G CA -0.420 44.445 45.100 -0.391 0.000 0.884 149 G HN 0.040 nan 8.290 nan 0.000 0.549 150 D N -0.320 119.908 120.400 -0.288 0.000 2.210 150 D HA 0.276 4.916 4.640 0.000 0.000 0.249 150 D C -0.140 176.035 176.300 -0.209 0.000 1.078 150 D CA 0.083 53.968 54.000 -0.192 0.000 0.875 150 D CB 1.341 42.103 40.800 -0.064 0.000 1.175 150 D HN 0.104 nan 8.370 nan 0.000 0.440 151 F N 1.140 121.089 119.950 -0.001 0.000 2.471 151 F HA 0.108 4.635 4.527 0.000 0.000 0.353 151 F C 1.431 177.305 175.800 0.123 0.000 1.113 151 F CA 0.169 58.212 58.000 0.073 0.000 1.262 151 F CB 0.695 39.826 39.000 0.219 0.000 1.146 151 F HN 0.120 nan 8.300 nan 0.000 0.578 152 S N 2.218 118.106 115.700 0.313 0.000 2.570 152 S HA 0.316 4.786 4.470 0.000 0.000 0.286 152 S C -0.822 173.894 174.600 0.194 0.000 1.099 152 S CA -1.222 57.112 58.200 0.224 0.000 0.913 152 S CB 1.555 64.856 63.200 0.168 0.000 1.085 152 S HN 0.706 nan 8.310 nan 0.000 0.480 153 N N 0.952 119.722 118.700 0.117 0.000 2.415 153 N HA 0.124 4.864 4.740 0.000 0.000 0.250 153 N C 0.899 176.473 175.510 0.108 0.000 1.127 153 N CA -0.291 52.817 53.050 0.097 0.000 0.945 153 N CB 0.434 38.965 38.487 0.074 0.000 1.196 153 N HN 0.691 nan 8.380 nan 0.000 0.499 154 R N 3.095 123.660 120.500 0.109 0.000 2.112 154 R HA 0.129 4.469 4.340 0.000 0.000 0.216 154 R C 0.087 176.394 176.300 0.012 0.000 1.080 154 R CA 0.883 57.009 56.100 0.044 0.000 0.996 154 R CB 0.404 30.707 30.300 0.006 0.000 0.902 154 R HN 0.568 nan 8.270 nan 0.000 0.449 155 R N -1.105 119.426 120.500 0.051 0.000 2.710 155 R HA 0.336 4.677 4.340 0.000 0.000 0.270 155 R C -1.490 174.859 176.300 0.083 0.000 1.021 155 R CA -0.733 55.387 56.100 0.034 0.000 0.889 155 R CB 2.435 32.750 30.300 0.026 0.000 1.243 155 R HN -0.066 nan 8.270 nan 0.000 0.464 156 T N 1.544 116.140 114.554 0.070 0.000 2.952 156 T HA 0.411 4.761 4.350 0.000 0.000 0.305 156 T C -1.592 173.133 174.700 0.041 0.000 1.064 156 T CA -0.648 61.428 62.100 -0.040 0.000 1.008 156 T CB 1.837 70.614 68.868 -0.151 0.000 1.078 156 T HN 0.296 nan 8.240 nan 0.000 0.459 157 L N 2.847 124.088 121.223 0.029 0.000 2.325 157 L HA 0.684 5.024 4.340 0.000 0.000 0.281 157 L C -0.473 176.455 176.870 0.096 0.000 1.004 157 L CA 0.089 55.001 54.840 0.121 0.000 0.823 157 L CB 1.577 43.749 42.059 0.189 0.000 1.236 157 L HN 0.649 nan 8.230 nan 0.000 0.415 158 T N 3.456 118.052 114.554 0.070 0.000 2.758 158 T HA 0.614 4.965 4.350 0.000 0.000 0.285 158 T C -0.680 174.094 174.700 0.123 0.000 0.981 158 T CA -0.404 61.730 62.100 0.057 0.000 0.965 158 T CB 0.999 69.873 68.868 0.010 0.000 0.927 158 T HN 0.607 nan 8.240 nan 0.000 0.448 159 S N 1.256 117.078 115.700 0.203 0.000 2.546 159 S HA 0.422 4.892 4.470 0.000 0.000 0.272 159 S C 0.904 175.644 174.600 0.233 0.000 1.140 159 S CA -0.555 57.767 58.200 0.204 0.000 0.920 159 S CB 1.322 64.664 63.200 0.236 0.000 1.083 159 S HN 0.651 nan 8.310 nan 0.000 0.476 160 S N 3.264 119.051 115.700 0.146 0.000 2.593 160 S HA 0.147 4.618 4.470 0.000 0.000 0.217 160 S C 0.703 175.367 174.600 0.107 0.000 0.966 160 S CA -0.042 58.247 58.200 0.148 0.000 0.914 160 S CB -0.286 62.970 63.200 0.093 0.000 0.776 160 S HN 0.690 nan 8.310 nan 0.000 0.523 161 N N 1.625 120.365 118.700 0.068 0.000 2.250 161 N HA 0.187 4.927 4.740 0.000 0.000 0.190 161 N C -0.213 175.266 175.510 -0.052 0.000 1.116 161 N CA 0.057 53.105 53.050 -0.002 0.000 0.881 161 N CB -0.001 38.467 38.487 -0.032 0.000 1.006 161 N HN 0.384 nan 8.380 nan 0.000 0.491 162 R N 0.253 120.739 120.500 -0.024 0.000 3.531 162 R HA -0.131 4.209 4.340 0.000 0.000 0.280 162 R C -0.906 175.208 176.300 -0.310 0.000 1.130 162 R CA 0.463 56.495 56.100 -0.113 0.000 0.757 162 R CB -2.190 27.982 30.300 -0.213 0.000 1.218 162 R HN 0.205 nan 8.270 nan 0.000 0.454 163 L N 0.453 121.479 121.223 -0.329 0.000 2.341 163 L HA 0.678 5.018 4.340 0.000 0.000 0.278 163 L C 0.473 177.120 176.870 -0.373 0.000 1.005 163 L CA -1.169 53.500 54.840 -0.285 0.000 0.818 163 L CB 1.994 43.948 42.059 -0.176 0.000 1.259 163 L HN -0.039 nan 8.230 nan 0.000 0.418 164 V N -0.604 119.145 119.914 -0.275 0.000 2.919 164 V HA 1.023 5.143 4.120 0.000 0.000 0.316 164 V C -0.049 176.105 176.094 0.099 0.000 1.077 164 V CA -0.456 61.779 62.300 -0.108 0.000 0.977 164 V CB 1.742 33.529 31.823 -0.060 0.000 1.039 164 V HN 0.743 nan 8.190 nan 0.000 0.441 165 G N 2.409 111.383 108.800 0.290 0.000 2.524 165 G HA2 0.684 4.644 3.960 0.000 0.000 0.310 165 G HA3 0.684 4.644 3.960 0.000 0.000 0.310 165 G C -1.164 174.178 174.900 0.737 0.000 1.279 165 G CA -0.750 44.667 45.100 0.529 0.000 0.974 165 G HN 0.841 nan 8.290 nan 0.000 0.484 166 M N 2.262 122.266 119.600 0.673 0.000 2.271 166 M HA 0.578 5.058 4.480 0.000 0.000 0.285 166 M C -2.280 174.072 176.300 0.087 0.000 1.059 166 M CA -0.897 54.617 55.300 0.356 0.000 0.940 166 M CB 1.767 34.399 32.600 0.053 0.000 1.636 166 M HN 0.531 nan 8.290 nan 0.000 0.460 167 L N 4.994 126.056 121.223 -0.268 0.000 2.410 167 L HA 0.604 4.944 4.340 0.000 0.000 0.270 167 L C -1.317 175.448 176.870 -0.176 0.000 0.983 167 L CA -0.167 54.338 54.840 -0.558 0.000 0.822 167 L CB 1.934 43.025 42.059 -1.615 0.000 1.285 167 L HN 0.684 nan 8.230 nan 0.000 0.409 168 K N 4.978 125.299 120.400 -0.133 0.000 2.253 168 K HA 0.529 4.849 4.320 0.000 0.000 0.277 168 K C -1.761 174.874 176.600 0.059 0.000 1.053 168 K CA -0.365 55.900 56.287 -0.036 0.000 0.892 168 K CB 1.124 33.561 32.500 -0.105 0.000 1.102 168 K HN 0.555 nan 8.250 nan 0.000 0.469 169 Y N -0.127 120.191 120.300 0.031 0.000 2.474 169 Y HA 0.344 4.894 4.550 0.000 0.000 0.326 169 Y C 0.223 176.229 175.900 0.177 0.000 1.160 169 Y CA -0.374 57.721 58.100 -0.008 0.000 1.056 169 Y CB 1.597 39.897 38.460 -0.267 0.000 1.330 169 Y HN 0.720 nan 8.280 nan 0.000 0.447 170 G N 2.751 111.168 108.800 -0.639 0.000 2.249 170 G HA2 0.115 4.075 3.960 0.000 0.000 0.273 170 G HA3 0.115 4.075 3.960 0.000 0.000 0.273 170 G C 1.158 175.911 174.900 -0.245 0.000 1.036 170 G CA 1.249 45.967 45.100 -0.637 0.000 0.824 170 G HN 2.371 nan 8.290 nan 0.000 0.504 171 G N -1.953 106.752 108.800 -0.158 0.000 2.162 171 G HA2 -0.252 3.708 3.960 0.000 0.000 0.260 171 G HA3 -0.252 3.708 3.960 0.000 0.000 0.260 171 G C 0.386 175.206 174.900 -0.135 0.000 0.976 171 G CA 1.310 46.335 45.100 -0.124 0.000 0.655 171 G HN 1.149 nan 8.290 nan 0.000 0.533 172 R N -1.458 118.973 120.500 -0.115 0.000 2.888 172 R HA 0.693 5.034 4.340 0.000 0.000 0.264 172 R C -0.786 175.387 176.300 -0.211 0.000 1.045 172 R CA -0.913 55.045 56.100 -0.237 0.000 0.962 172 R CB 2.040 32.067 30.300 -0.455 0.000 1.210 172 R HN 0.079 nan 8.270 nan 0.000 0.479 173 V N 1.244 120.957 119.914 -0.335 0.000 2.427 173 V HA 0.404 4.524 4.120 0.000 0.000 0.286 173 V C -1.130 174.823 176.094 -0.234 0.000 1.034 173 V CA -0.529 61.653 62.300 -0.198 0.000 0.893 173 V CB 1.052 32.732 31.823 -0.239 0.000 0.982 173 V HN 0.582 nan 8.190 nan 0.000 0.452 174 W N 2.532 123.800 121.300 -0.053 0.000 2.736 174 W HA 0.752 5.412 4.660 0.000 0.000 0.335 174 W C 0.186 176.806 176.519 0.168 0.000 1.059 174 W CA -0.487 56.872 57.345 0.023 0.000 1.226 174 W CB 1.992 31.412 29.460 -0.066 0.000 1.416 174 W HN 0.661 nan 8.180 nan 0.000 0.505 175 T N -1.519 113.337 114.554 0.503 0.000 2.841 175 T HA 0.699 5.049 4.350 0.000 0.000 0.296 175 T C -1.309 173.647 174.700 0.427 0.000 1.166 175 T CA -0.901 61.540 62.100 0.569 0.000 1.007 175 T CB 1.429 70.570 68.868 0.455 0.000 1.253 175 T HN 0.059 nan 8.240 nan 0.000 0.511 176 F N 1.987 122.141 119.950 0.340 0.000 2.404 176 F HA 0.648 5.175 4.527 0.000 0.000 0.339 176 F C 0.872 176.791 175.800 0.198 0.000 1.105 176 F CA -0.020 58.087 58.000 0.178 0.000 1.087 176 F CB 1.154 40.165 39.000 0.018 0.000 1.143 176 F HN 1.000 nan 8.300 nan 0.000 0.491 177 H N 0.059 119.276 119.070 0.246 0.000 2.931 177 H HA 0.903 5.459 4.556 0.000 0.000 0.331 177 H C 0.109 175.517 175.328 0.134 0.000 1.273 177 H CA -1.004 55.142 56.048 0.163 0.000 1.171 177 H CB 1.379 31.210 29.762 0.115 0.000 1.898 177 H HN 0.890 nan 8.280 nan 0.000 0.562 178 G N -0.290 108.613 108.800 0.171 0.000 2.482 178 G HA2 -0.107 3.853 3.960 0.000 0.000 0.214 178 G HA3 -0.107 3.853 3.960 0.000 0.000 0.214 178 G C -0.972 173.966 174.900 0.064 0.000 1.271 178 G CA -0.163 44.988 45.100 0.086 0.000 0.944 178 G HN 0.981 nan 8.290 nan 0.000 0.568 179 E N 0.171 120.395 120.200 0.040 0.000 2.224 179 E HA 0.577 4.927 4.350 0.000 0.000 0.265 179 E C 0.738 177.355 176.600 0.028 0.000 0.878 179 E CA -0.044 56.380 56.400 0.040 0.000 0.759 179 E CB 1.102 30.824 29.700 0.037 0.000 1.164 179 E HN 0.966 nan 8.360 nan 0.000 0.414 180 T N 1.865 116.437 114.554 0.030 0.000 2.932 180 T HA 0.166 4.516 4.350 0.000 0.000 0.312 180 T C -1.586 173.121 174.700 0.012 0.000 1.071 180 T CA -1.096 61.011 62.100 0.012 0.000 1.128 180 T CB 0.941 69.814 68.868 0.008 0.000 0.984 180 T HN 0.368 nan 8.240 nan 0.000 0.549 181 P HA 0.242 nan 4.420 nan 0.000 0.249 181 P C 0.216 177.509 177.300 -0.013 0.000 1.544 181 P CA -0.230 62.861 63.100 -0.015 0.000 0.932 181 P CB 0.086 31.775 31.700 -0.018 0.000 1.524 182 R N -0.231 120.268 120.500 -0.002 0.000 2.633 182 R HA 0.425 4.765 4.340 0.000 0.000 0.348 182 R C 0.429 176.729 176.300 0.000 0.000 1.100 182 R CA -0.370 55.730 56.100 0.000 0.000 1.068 182 R CB 0.805 31.107 30.300 0.004 0.000 1.351 182 R HN 0.102 nan 8.270 nan 0.000 0.575 183 A N 1.289 124.118 122.820 0.015 0.000 2.407 183 A HA 0.350 4.670 4.320 0.000 0.000 0.248 183 A C 0.587 178.223 177.584 0.087 0.000 1.082 183 A CA 0.097 52.156 52.037 0.036 0.000 0.785 183 A CB 0.405 19.461 19.000 0.094 0.000 1.020 183 A HN 0.285 nan 8.150 nan 0.000 0.489 184 T N -1.287 113.222 114.554 -0.075 0.000 2.887 184 T HA 0.746 5.096 4.350 0.000 0.000 0.292 184 T C 0.017 174.536 174.700 -0.302 0.000 1.087 184 T CA -0.035 61.982 62.100 -0.138 0.000 1.009 184 T CB 1.181 69.961 68.868 -0.147 0.000 1.203 184 T HN 1.157 nan 8.240 nan 0.000 0.518 185 T N -0.839 113.537 114.554 -0.297 0.000 2.918 185 T HA 0.688 5.038 4.350 0.000 0.000 0.283 185 T C -0.976 173.864 174.700 0.234 0.000 1.001 185 T CA -0.490 61.515 62.100 -0.159 0.000 1.041 185 T CB 1.287 70.067 68.868 -0.147 0.000 1.028 185 T HN 0.841 nan 8.240 nan 0.000 0.511 186 D N -0.547 120.069 120.400 0.361 0.000 2.609 186 D HA 0.515 5.155 4.640 0.000 0.000 0.239 186 D C -1.116 175.186 176.300 0.004 0.000 1.229 186 D CA -0.403 53.740 54.000 0.238 0.000 0.808 186 D CB 2.319 43.232 40.800 0.188 0.000 1.448 186 D HN 0.816 nan 8.370 nan 0.000 0.433 187 S N 0.247 115.713 115.700 -0.390 0.000 2.607 187 S HA 0.892 5.362 4.470 0.000 0.000 0.303 187 S C -0.867 173.453 174.600 -0.467 0.000 1.086 187 S CA -0.617 57.065 58.200 -0.863 0.000 0.995 187 S CB 1.658 63.857 63.200 -1.668 0.000 1.084 187 S HN 0.251 nan 8.310 nan 0.000 0.507 188 S N 1.724 117.179 115.700 -0.408 0.000 2.521 188 S HA 0.546 5.016 4.470 0.000 0.000 0.295 188 S C -0.889 173.593 174.600 -0.196 0.000 1.098 188 S CA -0.935 57.140 58.200 -0.207 0.000 0.999 188 S CB 1.040 64.249 63.200 0.015 0.000 1.034 188 S HN 0.747 nan 8.310 nan 0.000 0.483 189 N N 1.635 120.256 118.700 -0.132 0.000 2.513 189 N HA 0.613 5.353 4.740 0.000 0.000 0.274 189 N C -0.179 175.330 175.510 -0.002 0.000 1.189 189 N CA -0.109 52.882 53.050 -0.098 0.000 0.975 189 N CB 1.374 39.813 38.487 -0.080 0.000 1.157 189 N HN 0.603 nan 8.380 nan 0.000 0.465 190 T N -1.838 112.690 114.554 -0.045 0.000 2.885 190 T HA 0.565 4.915 4.350 0.000 0.000 0.322 190 T C -0.336 174.339 174.700 -0.042 0.000 1.387 190 T CA -0.563 61.531 62.100 -0.009 0.000 1.041 190 T CB 0.914 69.727 68.868 -0.093 0.000 1.287 190 T HN 0.366 nan 8.240 nan 0.000 0.491 191 A N 1.982 124.791 122.820 -0.017 0.000 2.251 191 A HA 0.361 4.681 4.320 0.000 0.000 0.209 191 A C 0.630 178.185 177.584 -0.048 0.000 1.187 191 A CA 0.444 52.463 52.037 -0.029 0.000 0.823 191 A CB -0.104 18.891 19.000 -0.009 0.000 0.846 191 A HN 0.663 nan 8.150 nan 0.000 0.486 192 D N -0.799 119.560 120.400 -0.068 0.000 2.714 192 D HA 0.199 4.840 4.640 0.000 0.000 0.264 192 D C 0.482 176.702 176.300 -0.133 0.000 1.231 192 D CA -0.411 53.537 54.000 -0.086 0.000 0.802 192 D CB 0.138 40.893 40.800 -0.074 0.000 1.319 192 D HN 0.006 nan 8.370 nan 0.000 0.528 193 L N 2.400 123.536 121.223 -0.144 0.000 2.027 193 L HA 0.041 4.381 4.340 0.000 0.000 0.206 193 L C 1.416 178.184 176.870 -0.169 0.000 1.074 193 L CA 1.706 56.433 54.840 -0.189 0.000 0.745 193 L CB -0.399 41.563 42.059 -0.162 0.000 0.898 193 L HN 0.155 nan 8.230 nan 0.000 0.433 194 N N 0.304 118.928 118.700 -0.126 0.000 2.205 194 N HA -0.156 4.584 4.740 0.000 0.000 0.186 194 N C 1.255 176.691 175.510 -0.122 0.000 1.015 194 N CA 1.274 54.257 53.050 -0.113 0.000 0.862 194 N CB -0.546 37.891 38.487 -0.083 0.000 0.986 194 N HN 0.430 nan 8.380 nan 0.000 0.429 195 N N 0.507 119.136 118.700 -0.118 0.000 2.398 195 N HA 0.086 4.826 4.740 0.000 0.000 0.188 195 N C -0.072 175.360 175.510 -0.129 0.000 1.122 195 N CA -0.008 52.975 53.050 -0.110 0.000 0.866 195 N CB 0.437 38.868 38.487 -0.092 0.000 0.970 195 N HN 0.305 nan 8.380 nan 0.000 0.462 196 I N 0.977 121.449 120.570 -0.163 0.000 2.581 196 I HA -0.063 4.107 4.170 0.000 0.000 0.285 196 I C 0.693 176.729 176.117 -0.137 0.000 1.129 196 I CA 0.417 61.619 61.300 -0.163 0.000 1.397 196 I CB 0.321 38.163 38.000 -0.262 0.000 1.399 196 I HN -0.104 nan 8.210 nan 0.000 0.537 197 S N 7.433 123.089 115.700 -0.073 0.000 2.566 197 S HA 0.726 5.196 4.470 0.000 0.000 0.298 197 S C -0.782 173.832 174.600 0.023 0.000 1.083 197 S CA -0.714 57.454 58.200 -0.053 0.000 0.978 197 S CB 1.594 64.783 63.200 -0.018 0.000 1.073 197 S HN 0.518 nan 8.310 nan 0.000 0.491 198 I N 3.861 124.438 120.570 0.011 0.000 2.569 198 I HA 0.514 4.684 4.170 0.000 0.000 0.290 198 I C -1.451 174.711 176.117 0.075 0.000 1.088 198 I CA -1.101 60.227 61.300 0.048 0.000 1.047 198 I CB 1.403 39.345 38.000 -0.097 0.000 1.237 198 I HN 0.673 nan 8.210 nan 0.000 0.421 199 I N 8.374 129.025 120.570 0.135 0.000 2.301 199 I HA 0.304 4.474 4.170 0.000 0.000 0.292 199 I C -0.426 175.819 176.117 0.213 0.000 1.046 199 I CA -0.175 61.201 61.300 0.128 0.000 1.282 199 I CB 0.610 38.680 38.000 0.117 0.000 1.409 199 I HN 0.362 nan 8.210 nan 0.000 0.484 200 I N 6.011 126.655 120.570 0.122 0.000 2.330 200 I HA 0.199 4.369 4.170 0.000 0.000 0.289 200 I C 1.056 177.298 176.117 0.209 0.000 1.001 200 I CA -0.385 61.001 61.300 0.143 0.000 1.193 200 I CB 0.897 38.802 38.000 -0.158 0.000 1.345 200 I HN 0.618 nan 8.210 nan 0.000 0.461 201 H N 3.174 122.306 119.070 0.104 0.000 2.551 201 H HA 0.233 4.790 4.556 0.000 0.000 0.266 201 H C 0.187 175.575 175.328 0.100 0.000 0.964 201 H CA -0.031 56.074 56.048 0.096 0.000 1.180 201 H CB 0.764 30.580 29.762 0.090 0.000 1.408 201 H HN 0.493 nan 8.280 nan 0.000 0.563 202 S N 0.239 116.082 115.700 0.238 0.000 2.632 202 S HA 0.143 4.614 4.470 0.000 0.000 0.289 202 S C -0.463 174.261 174.600 0.207 0.000 1.115 202 S CA -1.076 57.229 58.200 0.175 0.000 0.889 202 S CB 2.796 66.082 63.200 0.143 0.000 1.116 202 S HN 0.395 nan 8.310 nan 0.000 0.486 203 E N 0.835 121.103 120.200 0.112 0.000 2.404 203 E HA 0.423 4.773 4.350 0.000 0.000 0.261 203 E C -0.764 175.880 176.600 0.074 0.000 1.074 203 E CA -0.263 56.159 56.400 0.036 0.000 0.917 203 E CB 0.266 29.881 29.700 -0.142 0.000 0.965 203 E HN 0.522 nan 8.360 nan 0.000 0.433 204 F N -0.846 118.954 119.950 -0.251 0.000 2.711 204 F HA 0.612 5.139 4.527 0.000 0.000 0.313 204 F C -1.804 173.780 175.800 -0.359 0.000 1.141 204 F CA -1.350 56.530 58.000 -0.201 0.000 0.941 204 F CB 0.992 40.000 39.000 0.013 0.000 1.349 204 F HN 0.336 nan 8.300 nan 0.000 0.464 205 Y N 1.153 121.592 120.300 0.231 0.000 2.562 205 Y HA 0.763 5.313 4.550 0.000 0.000 0.343 205 Y C -0.533 175.563 175.900 0.327 0.000 1.025 205 Y CA -1.399 56.802 58.100 0.168 0.000 1.082 205 Y CB 2.101 40.589 38.460 0.047 0.000 1.264 205 Y HN 0.521 nan 8.280 nan 0.000 0.478 206 I N 3.541 124.382 120.570 0.452 0.000 2.418 206 I HA 0.452 4.622 4.170 0.000 0.000 0.287 206 I C -1.073 175.286 176.117 0.403 0.000 1.008 206 I CA -0.437 61.106 61.300 0.405 0.000 1.104 206 I CB 1.381 39.526 38.000 0.241 0.000 1.264 206 I HN 0.397 nan 8.210 nan 0.000 0.438 207 I N 7.980 128.826 120.570 0.459 0.000 2.466 207 I HA 0.373 4.543 4.170 0.000 0.000 0.289 207 I C -2.345 174.017 176.117 0.408 0.000 1.026 207 I CA -2.105 59.434 61.300 0.398 0.000 1.078 207 I CB 2.402 40.604 38.000 0.336 0.000 1.249 207 I HN 0.236 nan 8.210 nan 0.000 0.429 208 P HA 0.093 nan 4.420 nan 0.000 0.269 208 P C 0.285 177.579 177.300 -0.010 0.000 1.215 208 P CA -0.271 62.786 63.100 -0.072 0.000 0.780 208 P CB 1.039 32.679 31.700 -0.100 0.000 0.898 209 R N 1.742 122.140 120.500 -0.171 0.000 2.152 209 R HA -0.115 4.225 4.340 0.000 0.000 0.232 209 R C 2.139 178.387 176.300 -0.086 0.000 1.117 209 R CA 1.889 57.931 56.100 -0.097 0.000 0.981 209 R CB -0.474 29.597 30.300 -0.383 0.000 0.870 209 R HN 0.625 nan 8.270 nan 0.000 0.451 210 S N -0.145 115.482 115.700 -0.121 0.000 2.440 210 S HA -0.173 4.298 4.470 0.000 0.000 0.238 210 S C 1.221 175.798 174.600 -0.038 0.000 1.010 210 S CA 0.980 59.129 58.200 -0.085 0.000 0.972 210 S CB 0.014 63.167 63.200 -0.079 0.000 0.774 210 S HN 0.451 nan 8.310 nan 0.000 0.501 211 Q N 0.230 120.030 119.800 0.001 0.000 2.225 211 Q HA 0.294 4.634 4.340 0.000 0.000 0.259 211 Q C 1.179 177.186 176.000 0.012 0.000 0.872 211 Q CA -0.170 55.640 55.803 0.011 0.000 1.042 211 Q CB 0.341 29.105 28.738 0.043 0.000 1.142 211 Q HN 0.739 nan 8.270 nan 0.000 0.463 212 E N 0.293 120.507 120.200 0.024 0.000 2.209 212 E HA -0.183 4.167 4.350 0.000 0.000 0.196 212 E C 1.247 177.798 176.600 -0.081 0.000 0.993 212 E CA 1.161 57.562 56.400 0.001 0.000 0.819 212 E CB 0.236 29.991 29.700 0.092 0.000 0.745 212 E HN 0.196 nan 8.360 nan 0.000 0.477 213 S N 0.291 115.945 115.700 -0.077 0.000 2.382 213 S HA -0.117 4.353 4.470 0.000 0.000 0.228 213 S C 1.696 176.182 174.600 -0.189 0.000 1.027 213 S CA 0.832 58.966 58.200 -0.109 0.000 0.991 213 S CB -0.047 63.099 63.200 -0.091 0.000 0.823 213 S HN 0.225 nan 8.310 nan 0.000 0.469 214 K N 0.596 120.877 120.400 -0.199 0.000 2.057 214 K HA -0.041 4.280 4.320 0.000 0.000 0.206 214 K C 2.428 178.772 176.600 -0.427 0.000 1.050 214 K CA 0.827 56.896 56.287 -0.363 0.000 0.935 214 K CB -0.968 31.409 32.500 -0.205 0.000 0.715 214 K HN 0.422 nan 8.250 nan 0.000 0.439 215 C N 2.220 121.393 119.300 -0.212 0.000 2.413 215 C HA -0.130 4.330 4.460 0.000 0.000 0.276 215 C C 2.601 177.342 174.990 -0.416 0.000 1.236 215 C CA 1.016 59.887 59.018 -0.245 0.000 1.735 215 C CB -1.150 26.336 27.740 -0.423 0.000 2.031 215 C HN 0.497 nan 8.230 nan 0.000 0.474 216 N N 0.705 119.217 118.700 -0.313 0.000 2.037 216 N HA -0.221 4.519 4.740 0.000 0.000 0.196 216 N C 1.719 177.048 175.510 -0.300 0.000 1.034 216 N CA 2.435 55.344 53.050 -0.236 0.000 0.861 216 N CB -0.628 37.814 38.487 -0.076 0.000 1.039 216 N HN 0.744 nan 8.380 nan 0.000 0.427 217 E N -0.216 119.786 120.200 -0.329 0.000 2.077 217 E HA -0.149 4.201 4.350 0.000 0.000 0.193 217 E C 2.024 178.441 176.600 -0.305 0.000 0.989 217 E CA 1.505 57.703 56.400 -0.337 0.000 0.800 217 E CB -0.570 28.863 29.700 -0.445 0.000 0.746 217 E HN 0.607 nan 8.360 nan 0.000 0.452 218 Y N -0.181 119.981 120.300 -0.231 0.000 2.200 218 Y HA -0.121 4.429 4.550 0.000 0.000 0.290 218 Y C 2.299 178.033 175.900 -0.278 0.000 1.137 218 Y CA 0.457 58.415 58.100 -0.237 0.000 1.163 218 Y CB -0.081 38.230 38.460 -0.248 0.000 0.988 218 Y HN 0.087 nan 8.280 nan 0.000 0.518 219 I N 0.543 120.951 120.570 -0.271 0.000 2.163 219 I HA -0.331 3.839 4.170 0.000 0.000 0.243 219 I C 1.609 177.581 176.117 -0.242 0.000 1.085 219 I CA 1.666 62.728 61.300 -0.398 0.000 1.347 219 I CB -0.833 36.615 38.000 -0.920 0.000 1.044 219 I HN 0.404 nan 8.210 nan 0.000 0.408 220 N N 0.575 119.147 118.700 -0.212 0.000 2.415 220 N HA -0.027 4.713 4.740 0.000 0.000 0.176 220 N C 1.058 176.522 175.510 -0.076 0.000 1.042 220 N CA 0.625 53.602 53.050 -0.121 0.000 0.902 220 N CB 0.125 38.550 38.487 -0.103 0.000 0.986 220 N HN 0.477 nan 8.380 nan 0.000 0.447 221 N N -0.395 118.259 118.700 -0.076 0.000 2.145 221 N HA 0.144 4.884 4.740 0.000 0.000 0.219 221 N C 0.559 176.061 175.510 -0.014 0.000 1.266 221 N CA 0.379 53.403 53.050 -0.042 0.000 0.902 221 N CB 2.340 40.795 38.487 -0.054 0.000 1.078 221 N HN 0.104 nan 8.380 nan 0.000 0.513 222 G N 1.427 110.224 108.800 -0.005 0.000 2.707 222 G HA2 -0.176 3.784 3.960 0.000 0.000 0.686 222 G HA3 -0.176 3.784 3.960 0.000 0.000 0.686 222 G C -0.481 174.454 174.900 0.058 0.000 1.315 222 G CA -0.752 44.348 45.100 0.001 0.000 0.832 222 G HN 0.067 nan 8.290 nan 0.000 0.573 223 L N 0.000 121.192 121.223 -0.051 0.000 2.949 223 L HA 0.000 4.340 4.340 0.000 0.000 0.249 223 L CA 0.000 54.745 54.840 -0.158 0.000 0.813 223 L CB 0.000 41.871 42.059 -0.313 0.000 0.961 223 L HN 0.000 nan 8.230 nan 0.000 0.502