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_F 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 0.000 174.698 174.700 -0.004 0.000 1.109 60 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 60 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 61 V N 1.538 121.450 119.914 -0.003 0.000 2.612 61 V HA 0.722 4.842 4.120 -0.000 0.000 0.301 61 V C -1.273 174.822 176.094 0.001 0.000 1.059 61 V CA -0.587 61.712 62.300 -0.002 0.000 0.886 61 V CB 1.762 33.584 31.823 -0.002 0.000 1.007 61 V HN 0.970 nan 8.190 nan 0.000 0.426 62 E N 4.433 124.635 120.200 0.002 0.000 2.272 62 E HA 0.545 4.895 4.350 -0.000 0.000 0.269 62 E C -2.544 174.061 176.600 0.009 0.000 0.877 62 E CA -1.655 54.750 56.400 0.008 0.000 0.755 62 E CB 2.390 32.097 29.700 0.012 0.000 1.192 62 E HN 0.528 nan 8.360 nan 0.000 0.422 63 P HA 0.134 nan 4.420 nan 0.000 0.268 63 P C -0.025 177.282 177.300 0.011 0.000 1.205 63 P CA -0.336 62.771 63.100 0.012 0.000 0.771 63 P CB 0.511 32.223 31.700 0.020 0.000 0.858 64 V N 3.441 123.351 119.914 -0.007 0.000 2.924 64 V HA 0.013 4.133 4.120 -0.000 0.000 0.305 64 V C 1.251 177.330 176.094 -0.024 0.000 1.073 64 V CA -0.576 61.702 62.300 -0.037 0.000 1.098 64 V CB 0.374 32.167 31.823 -0.050 0.000 1.000 64 V HN 0.536 nan 8.190 nan 0.000 0.484 65 L N 0.850 122.019 121.223 -0.090 0.000 2.482 65 L HA 0.378 4.718 4.340 -0.000 0.000 0.273 65 L C 0.301 177.225 176.870 0.090 0.000 1.228 65 L CA -0.422 54.403 54.840 -0.026 0.000 0.827 65 L CB 0.079 42.038 42.059 -0.166 0.000 1.099 65 L HN 0.580 nan 8.230 nan 0.000 0.494 66 D N 1.303 121.800 120.400 0.161 0.000 2.434 66 D HA 0.501 5.141 4.640 -0.000 0.000 0.252 66 D C 0.355 176.782 176.300 0.212 0.000 1.185 66 D CA 1.635 55.737 54.000 0.170 0.000 0.886 66 D CB 0.564 41.493 40.800 0.214 0.000 1.148 66 D HN 1.048 nan 8.370 nan 0.000 0.483 67 G N 3.213 111.969 108.800 -0.073 0.000 2.298 67 G HA2 0.012 3.972 3.960 -0.000 0.000 0.309 67 G HA3 0.012 3.972 3.960 -0.000 0.000 0.309 67 G C -2.736 171.919 174.900 -0.408 0.000 1.279 67 G CA -0.595 44.210 45.100 -0.492 0.000 1.042 67 G HN 0.538 nan 8.290 nan 0.000 0.480 68 P HA 0.559 nan 4.420 nan 0.000 0.276 68 P C -1.319 175.422 177.300 -0.933 0.000 1.244 68 P CA -0.161 62.306 63.100 -1.056 0.000 0.801 68 P CB 0.563 31.701 31.700 -0.936 0.000 1.006 69 Y N -0.595 119.195 120.300 -0.850 0.000 2.361 69 Y HA 0.277 4.827 4.550 -0.000 0.000 0.332 69 Y C 1.369 176.947 175.900 -0.536 0.000 1.101 69 Y CA -0.404 57.226 58.100 -0.783 0.000 1.137 69 Y CB 1.303 38.974 38.460 -1.316 0.000 1.207 69 Y HN 0.310 nan 8.280 nan 0.000 0.463 70 Q N 3.682 123.398 119.800 -0.139 0.000 2.454 70 Q HA 0.188 4.528 4.340 -0.000 0.000 0.247 70 Q C -2.331 173.752 176.000 0.138 0.000 1.028 70 Q CA -1.921 53.867 55.803 -0.026 0.000 0.910 70 Q CB -0.069 28.651 28.738 -0.030 0.000 1.276 70 Q HN 0.339 nan 8.270 nan 0.000 0.489 71 P HA -0.105 nan 4.420 nan 0.000 0.263 71 P C -0.713 176.669 177.300 0.137 0.000 1.175 71 P CA 0.572 63.782 63.100 0.183 0.000 0.761 71 P CB 0.650 32.411 31.700 0.102 0.000 0.794 72 T N 1.172 115.808 114.554 0.137 0.000 2.739 72 T HA 0.514 4.864 4.350 -0.000 0.000 0.303 72 T C -1.430 173.321 174.700 0.086 0.000 1.389 72 T CA -0.415 61.728 62.100 0.073 0.000 1.001 72 T CB 0.986 69.864 68.868 0.017 0.000 1.436 72 T HN 0.167 nan 8.240 nan 0.000 0.500 73 T N 2.876 117.489 114.554 0.097 0.000 2.812 73 T HA 0.794 5.144 4.350 -0.000 0.000 0.282 73 T C -1.069 173.811 174.700 0.300 0.000 0.990 73 T CA -0.515 61.690 62.100 0.175 0.000 0.960 73 T CB 0.157 69.092 68.868 0.111 0.000 0.948 73 T HN 0.574 nan 8.240 nan 0.000 0.438 74 F N -0.486 119.448 119.950 -0.026 0.000 2.807 74 F HA 0.613 5.140 4.527 -0.000 0.000 0.316 74 F C -1.687 174.087 175.800 -0.043 0.000 1.162 74 F CA -1.646 56.336 58.000 -0.030 0.000 0.910 74 F CB 1.362 40.343 39.000 -0.033 0.000 1.314 74 F HN 0.130 nan 8.300 nan 0.000 0.454 75 K N 2.726 123.009 120.400 -0.194 0.000 2.263 75 K HA 0.394 4.714 4.320 -0.000 0.000 0.282 75 K C -2.673 173.538 176.600 -0.648 0.000 1.089 75 K CA -1.582 54.487 56.287 -0.362 0.000 0.907 75 K CB 0.932 33.334 32.500 -0.163 0.000 1.148 75 K HN 0.231 nan 8.250 nan 0.000 0.470 76 P HA 0.056 nan 4.420 nan 0.000 0.269 76 P C -2.470 174.633 177.300 -0.328 0.000 1.215 76 P CA -1.174 61.380 63.100 -0.910 0.000 0.780 76 P CB -0.016 31.235 31.700 -0.747 0.000 0.898 77 P HA 0.070 nan 4.420 nan 0.000 0.271 77 P C -0.466 176.870 177.300 0.060 0.000 1.218 77 P CA -0.022 63.082 63.100 0.007 0.000 0.780 77 P CB 0.497 32.245 31.700 0.079 0.000 0.901 78 N N 1.645 120.372 118.700 0.045 0.000 2.371 78 N HA 0.006 4.746 4.740 -0.000 0.000 0.243 78 N C 0.634 176.201 175.510 0.095 0.000 1.287 78 N CA 0.377 53.450 53.050 0.038 0.000 0.911 78 N CB -0.466 38.020 38.487 -0.001 0.000 1.142 78 N HN 0.486 nan 8.380 nan 0.000 0.451 79 D N -1.424 118.977 120.400 0.001 0.000 2.981 79 D HA -0.195 4.445 4.640 -0.000 0.000 0.203 79 D C -1.358 174.646 176.300 -0.493 0.000 1.049 79 D CA 1.085 54.962 54.000 -0.203 0.000 1.003 79 D CB -1.443 39.226 40.800 -0.219 0.000 1.085 79 D HN 0.483 nan 8.370 nan 0.000 0.432 80 Y N -1.005 119.257 120.300 -0.063 0.000 2.373 80 Y HA 0.469 5.019 4.550 -0.000 0.000 0.336 80 Y C -0.142 175.744 175.900 -0.023 0.000 0.979 80 Y CA -1.080 57.029 58.100 0.015 0.000 1.080 80 Y CB 0.964 39.472 38.460 0.079 0.000 1.190 80 Y HN -0.147 nan 8.280 nan 0.000 0.446 81 W N 5.025 126.448 121.300 0.205 0.000 2.303 81 W HA 0.419 5.079 4.660 -0.000 0.000 0.318 81 W C -0.620 176.045 176.519 0.244 0.000 1.362 81 W CA -0.262 57.204 57.345 0.201 0.000 1.234 81 W CB 0.462 30.038 29.460 0.193 0.000 1.248 81 W HN 0.261 nan 8.180 nan 0.000 0.546 82 L N 5.686 127.169 121.223 0.433 0.000 2.276 82 L HA 0.335 4.675 4.340 -0.000 0.000 0.286 82 L C -0.269 176.844 176.870 0.406 0.000 1.061 82 L CA -0.990 54.081 54.840 0.386 0.000 0.807 82 L CB 0.449 42.598 42.059 0.150 0.000 1.177 82 L HN 0.237 nan 8.230 nan 0.000 0.429 83 L N 5.950 127.427 121.223 0.422 0.000 2.301 83 L HA 0.504 4.844 4.340 -0.000 0.000 0.278 83 L C -0.422 176.657 176.870 0.348 0.000 1.022 83 L CA 0.095 55.125 54.840 0.316 0.000 0.854 83 L CB 0.794 42.999 42.059 0.243 0.000 1.226 83 L HN 0.391 nan 8.230 nan 0.000 0.429 84 I N 3.173 123.889 120.570 0.243 0.000 2.331 84 I HA 0.297 4.467 4.170 -0.000 0.000 0.292 84 I C 0.268 176.456 176.117 0.119 0.000 0.998 84 I CA -0.253 61.187 61.300 0.233 0.000 1.267 84 I CB 1.708 39.818 38.000 0.184 0.000 1.386 84 I HN 0.548 nan 8.210 nan 0.000 0.476 85 S N 4.951 120.733 115.700 0.136 0.000 2.474 85 S HA 0.236 4.706 4.470 -0.000 0.000 0.320 85 S C -0.185 174.422 174.600 0.011 0.000 1.067 85 S CA -0.464 57.768 58.200 0.053 0.000 1.127 85 S CB 0.598 63.871 63.200 0.122 0.000 0.971 85 S HN 0.624 nan 8.310 nan 0.000 0.472 86 S N 3.936 119.598 115.700 -0.062 0.000 2.499 86 S HA 0.306 4.776 4.470 -0.000 0.000 0.275 86 S C 0.567 175.089 174.600 -0.130 0.000 1.257 86 S CA -0.433 57.742 58.200 -0.041 0.000 1.050 86 S CB 0.234 63.458 63.200 0.039 0.000 0.937 86 S HN 0.793 nan 8.310 nan 0.000 0.490 87 N N 2.889 121.538 118.700 -0.084 0.000 2.200 87 N HA 0.255 4.994 4.740 -0.000 0.000 0.224 87 N C -0.500 174.966 175.510 -0.073 0.000 1.179 87 N CA 0.000 52.988 53.050 -0.104 0.000 0.877 87 N CB 0.854 39.322 38.487 -0.031 0.000 1.072 87 N HN 0.623 nan 8.380 nan 0.000 0.519 88 T N -1.103 113.408 114.554 -0.073 0.000 2.733 88 T HA 0.250 4.600 4.350 -0.000 0.000 0.312 88 T C -1.596 173.219 174.700 0.193 0.000 1.590 88 T CA -0.772 61.382 62.100 0.090 0.000 1.005 88 T CB 0.343 69.286 68.868 0.125 0.000 1.528 88 T HN 0.239 nan 8.240 nan 0.000 0.496 89 N N 0.777 119.708 118.700 0.385 0.000 2.408 89 N HA 0.725 5.465 4.740 -0.000 0.000 0.260 89 N C 0.767 176.443 175.510 0.277 0.000 1.242 89 N CA 0.707 54.012 53.050 0.426 0.000 0.959 89 N CB 0.363 39.068 38.487 0.363 0.000 1.201 89 N HN 1.360 nan 8.380 nan 0.000 0.511 90 G N -1.733 107.241 108.800 0.290 0.000 2.416 90 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.203 90 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.203 90 G C -1.374 173.604 174.900 0.129 0.000 1.227 90 G CA -0.286 44.996 45.100 0.303 0.000 1.041 90 G HN 0.772 nan 8.290 nan 0.000 0.546 91 V N 1.208 121.150 119.914 0.047 0.000 2.488 91 V HA 0.352 4.472 4.120 -0.000 0.000 0.277 91 V C 1.628 177.502 176.094 -0.366 0.000 1.046 91 V CA 0.291 62.447 62.300 -0.240 0.000 0.986 91 V CB 1.026 32.650 31.823 -0.333 0.000 0.989 91 V HN 0.846 nan 8.190 nan 0.000 0.475 92 V N 4.826 124.572 119.914 -0.280 0.000 2.500 92 V HA 0.095 4.215 4.120 -0.000 0.000 0.243 92 V C 0.283 176.334 176.094 -0.071 0.000 1.039 92 V CA 1.218 63.456 62.300 -0.104 0.000 1.053 92 V CB -0.389 31.450 31.823 0.028 0.000 0.695 92 V HN 0.954 nan 8.190 nan 0.000 0.463 93 Y N -1.341 118.825 120.300 -0.223 0.000 2.656 93 Y HA 0.749 5.299 4.550 -0.000 0.000 0.334 93 Y C -1.304 174.518 175.900 -0.131 0.000 1.179 93 Y CA -2.084 55.953 58.100 -0.105 0.000 1.050 93 Y CB 1.043 39.513 38.460 0.016 0.000 1.308 93 Y HN 0.066 nan 8.280 nan 0.000 0.456 94 E N 1.390 121.741 120.200 0.252 0.000 2.283 94 E HA 0.509 4.859 4.350 -0.000 0.000 0.258 94 E C -1.594 175.213 176.600 0.345 0.000 0.893 94 E CA -0.886 55.521 56.400 0.011 0.000 0.798 94 E CB 2.074 31.500 29.700 -0.457 0.000 1.242 94 E HN 0.611 nan 8.360 nan 0.000 0.414 95 S N 2.612 118.684 115.700 0.621 0.000 2.502 95 S HA 0.689 5.159 4.470 -0.000 0.000 0.304 95 S C -0.929 173.988 174.600 0.528 0.000 1.097 95 S CA -0.299 58.222 58.200 0.535 0.000 1.045 95 S CB 1.636 65.153 63.200 0.530 0.000 1.019 95 S HN 0.429 nan 8.310 nan 0.000 0.481 96 T N 2.301 117.007 114.554 0.254 0.000 2.886 96 T HA 0.373 4.723 4.350 -0.000 0.000 0.330 96 T C -0.455 174.125 174.700 -0.200 0.000 1.488 96 T CA -0.614 61.389 62.100 -0.161 0.000 1.054 96 T CB 0.845 69.234 68.868 -0.798 0.000 1.348 96 T HN 0.698 nan 8.240 nan 0.000 0.489 97 N N 2.052 120.547 118.700 -0.341 0.000 2.236 97 N HA 0.156 4.896 4.740 -0.000 0.000 0.196 97 N C 0.357 175.652 175.510 -0.359 0.000 1.114 97 N CA -0.022 52.865 53.050 -0.271 0.000 0.859 97 N CB -0.633 37.743 38.487 -0.185 0.000 0.982 97 N HN 0.781 nan 8.380 nan 0.000 0.493 98 N N -1.008 117.284 118.700 -0.679 0.000 2.708 98 N HA -0.269 4.470 4.740 -0.000 0.000 0.249 98 N C -0.021 175.324 175.510 -0.274 0.000 1.097 98 N CA 1.003 53.740 53.050 -0.522 0.000 0.710 98 N CB -0.731 37.680 38.487 -0.126 0.000 1.032 98 N HN 0.501 nan 8.380 nan 0.000 0.551 99 N N -0.047 118.420 118.700 -0.390 0.000 3.502 99 N HA 0.037 4.777 4.740 -0.000 0.000 0.226 99 N C 0.044 175.598 175.510 0.074 0.000 1.133 99 N CA 1.235 54.246 53.050 -0.065 0.000 1.143 99 N CB 0.230 38.677 38.487 -0.067 0.000 1.346 99 N HN 0.194 nan 8.380 nan 0.000 0.720 100 D N -1.195 119.223 120.400 0.031 0.000 2.527 100 D HA 0.188 4.828 4.640 -0.000 0.000 0.224 100 D C -0.767 175.710 176.300 0.295 0.000 1.217 100 D CA -0.288 53.828 54.000 0.194 0.000 0.819 100 D CB -0.317 40.572 40.800 0.147 0.000 1.061 100 D HN 0.202 nan 8.370 nan 0.000 0.515 101 F N 1.044 120.949 119.950 -0.075 0.000 2.617 101 F HA 0.515 5.042 4.527 -0.000 0.000 0.325 101 F C -1.897 173.770 175.800 -0.222 0.000 1.179 101 F CA -0.672 57.347 58.000 0.032 0.000 0.965 101 F CB 1.381 40.396 39.000 0.026 0.000 1.232 101 F HN -0.132 nan 8.300 nan 0.000 0.461 102 W N 5.823 126.695 121.300 -0.713 0.000 2.647 102 W HA 0.437 5.097 4.660 -0.000 0.000 0.328 102 W C -1.206 175.053 176.519 -0.433 0.000 1.018 102 W CA -0.735 56.270 57.345 -0.567 0.000 1.245 102 W CB 2.618 31.657 29.460 -0.700 0.000 1.356 102 W HN 0.322 nan 8.180 nan 0.000 0.443 103 T N 2.300 116.922 114.554 0.112 0.000 2.879 103 T HA 0.610 4.960 4.350 -0.000 0.000 0.290 103 T C -0.529 174.424 174.700 0.421 0.000 0.993 103 T CA -0.354 61.918 62.100 0.286 0.000 0.975 103 T CB 1.824 70.839 68.868 0.245 0.000 0.981 103 T HN 0.400 nan 8.240 nan 0.000 0.439 104 A N 2.748 125.694 122.820 0.211 0.000 2.355 104 A HA 0.817 5.137 4.320 -0.000 0.000 0.317 104 A C -0.564 176.821 177.584 -0.331 0.000 1.094 104 A CA -0.643 51.314 52.037 -0.133 0.000 0.764 104 A CB 1.134 19.998 19.000 -0.226 0.000 1.230 104 A HN 0.663 nan 8.150 nan 0.000 0.448 105 V N 3.939 123.491 119.914 -0.604 0.000 2.394 105 V HA 0.333 4.452 4.120 -0.000 0.000 0.282 105 V C -0.529 175.378 176.094 -0.311 0.000 1.031 105 V CA -0.439 61.598 62.300 -0.438 0.000 0.881 105 V CB 1.178 32.666 31.823 -0.558 0.000 0.982 105 V HN 0.686 nan 8.190 nan 0.000 0.451 106 I N 4.203 124.641 120.570 -0.221 0.000 2.377 106 I HA 0.612 4.782 4.170 -0.000 0.000 0.293 106 I C 0.478 176.605 176.117 0.016 0.000 0.987 106 I CA -0.782 60.369 61.300 -0.248 0.000 1.185 106 I CB 1.521 39.146 38.000 -0.626 0.000 1.341 106 I HN 0.664 nan 8.210 nan 0.000 0.455 107 A N 6.810 129.673 122.820 0.072 0.000 2.292 107 A HA 0.739 5.059 4.320 -0.000 0.000 0.319 107 A C -0.608 177.066 177.584 0.151 0.000 1.206 107 A CA -0.437 51.646 52.037 0.078 0.000 0.835 107 A CB 0.808 19.952 19.000 0.241 0.000 1.164 107 A HN 0.434 nan 8.150 nan 0.000 0.505 108 V N 4.301 124.249 119.914 0.056 0.000 2.444 108 V HA 0.297 4.417 4.120 -0.000 0.000 0.294 108 V C 0.267 176.133 176.094 -0.380 0.000 1.022 108 V CA -0.830 61.464 62.300 -0.011 0.000 0.850 108 V CB 1.477 33.374 31.823 0.123 0.000 0.992 108 V HN 1.069 nan 8.190 nan 0.000 0.426 109 E N 5.842 125.591 120.200 -0.751 0.000 2.409 109 E HA 0.219 4.569 4.350 -0.000 0.000 0.257 109 E C -2.663 173.384 176.600 -0.921 0.000 1.150 109 E CA -1.720 53.729 56.400 -1.585 0.000 0.942 109 E CB 0.185 29.211 29.700 -1.123 0.000 0.979 109 E HN 0.318 nan 8.360 nan 0.000 0.447 110 P HA -0.040 nan 4.420 nan 0.000 0.267 110 P C -0.829 176.225 177.300 -0.411 0.000 1.200 110 P CA 0.519 63.218 63.100 -0.669 0.000 0.772 110 P CB 0.066 31.338 31.700 -0.715 0.000 0.855 111 H N -1.710 117.262 119.070 -0.164 0.000 2.889 111 H HA -0.101 4.455 4.556 -0.000 0.000 0.324 111 H C -0.816 174.453 175.328 -0.098 0.000 1.274 111 H CA 0.057 56.042 56.048 -0.105 0.000 1.176 111 H CB -2.400 27.308 29.762 -0.089 0.000 1.479 111 H HN 0.091 nan 8.280 nan 0.000 0.438 112 V N 1.855 121.768 119.914 -0.003 0.000 2.328 112 V HA 0.251 4.371 4.120 -0.000 0.000 0.278 112 V C 0.775 176.871 176.094 0.004 0.000 1.021 112 V CA -0.112 62.178 62.300 -0.017 0.000 0.838 112 V CB 1.726 33.520 31.823 -0.048 0.000 0.999 112 V HN 0.608 nan 8.190 nan 0.000 0.447 113 S N 3.905 119.608 115.700 0.005 0.000 2.585 113 S HA 0.293 4.762 4.470 -0.000 0.000 0.273 113 S C -0.012 174.589 174.600 0.001 0.000 1.339 113 S CA -0.528 57.675 58.200 0.005 0.000 1.028 113 S CB 0.838 64.038 63.200 0.000 0.000 0.906 113 S HN 0.743 nan 8.310 nan 0.000 0.528 114 Q N 0.950 120.752 119.800 0.003 0.000 2.320 114 Q HA 0.296 4.636 4.340 -0.000 0.000 0.311 114 Q C -0.159 175.841 176.000 -0.001 0.000 1.083 114 Q CA 1.102 56.906 55.803 0.002 0.000 1.001 114 Q CB -0.298 28.442 28.738 0.004 0.000 1.074 114 Q HN 0.866 nan 8.270 nan 0.000 0.379 115 T N 3.701 118.255 114.554 0.000 0.000 2.786 115 T HA 0.286 4.636 4.350 -0.000 0.000 0.316 115 T C -1.564 173.139 174.700 0.006 0.000 1.503 115 T CA -0.893 61.206 62.100 -0.001 0.000 1.019 115 T CB 0.761 69.624 68.868 -0.007 0.000 1.415 115 T HN 0.701 nan 8.240 nan 0.000 0.496 116 N N 2.384 121.084 118.700 -0.001 0.000 2.442 116 N HA 0.316 5.056 4.740 -0.000 0.000 0.265 116 N C -0.653 174.849 175.510 -0.014 0.000 1.138 116 N CA 0.154 53.206 53.050 0.002 0.000 0.956 116 N CB 0.347 38.823 38.487 -0.017 0.000 1.067 116 N HN 0.488 nan 8.380 nan 0.000 0.474 117 R N 2.017 122.524 120.500 0.012 0.000 2.740 117 R HA 0.287 4.627 4.340 -0.000 0.000 0.282 117 R C -0.617 175.564 176.300 -0.198 0.000 0.969 117 R CA -0.778 55.253 56.100 -0.115 0.000 0.918 117 R CB 2.058 32.289 30.300 -0.116 0.000 1.175 117 R HN 0.563 nan 8.270 nan 0.000 0.464 118 Q N 1.865 121.406 119.800 -0.431 0.000 2.309 118 Q HA 0.437 4.777 4.340 -0.000 0.000 0.264 118 Q C -1.685 173.969 176.000 -0.578 0.000 1.008 118 Q CA -0.593 55.021 55.803 -0.315 0.000 0.853 118 Q CB 1.336 29.977 28.738 -0.161 0.000 1.314 118 Q HN 0.520 nan 8.270 nan 0.000 0.448 119 Y N 1.564 121.917 120.300 0.089 0.000 2.562 119 Y HA 0.478 5.028 4.550 -0.000 0.000 0.345 119 Y C -0.558 175.377 175.900 0.058 0.000 1.045 119 Y CA -0.971 57.172 58.100 0.071 0.000 1.028 119 Y CB 1.535 40.038 38.460 0.072 0.000 1.297 119 Y HN 0.468 nan 8.280 nan 0.000 0.463 120 I N 4.169 124.857 120.570 0.197 0.000 2.297 120 I HA 0.306 4.476 4.170 -0.000 0.000 0.291 120 I C -0.988 175.186 176.117 0.095 0.000 1.033 120 I CA -0.280 61.102 61.300 0.136 0.000 1.253 120 I CB 0.465 38.533 38.000 0.112 0.000 1.396 120 I HN 0.309 nan 8.210 nan 0.000 0.476 121 L N 7.402 128.683 121.223 0.097 0.000 2.319 121 L HA 0.428 4.768 4.340 -0.000 0.000 0.281 121 L C -0.464 176.552 176.870 0.244 0.000 1.005 121 L CA -0.773 54.072 54.840 0.009 0.000 0.828 121 L CB 0.805 42.837 42.059 -0.046 0.000 1.227 121 L HN 0.562 nan 8.230 nan 0.000 0.415 122 F N 2.432 122.513 119.950 0.220 0.000 3.067 122 F HA -0.254 4.273 4.527 -0.000 0.000 0.279 122 F C 1.473 177.388 175.800 0.191 0.000 0.945 122 F CA 0.912 59.062 58.000 0.249 0.000 0.948 122 F CB -1.780 37.442 39.000 0.370 0.000 0.898 122 F HN 0.892 nan 8.300 nan 0.000 0.746 123 G N -0.743 108.195 108.800 0.230 0.000 2.179 123 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.260 123 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.260 123 G C -0.030 174.963 174.900 0.154 0.000 0.977 123 G CA 0.246 45.450 45.100 0.174 0.000 0.641 123 G HN 0.551 nan 8.290 nan 0.000 0.533 124 E N 0.562 120.871 120.200 0.182 0.000 2.199 124 E HA 0.362 4.712 4.350 -0.000 0.000 0.269 124 E C -0.707 175.970 176.600 0.129 0.000 0.899 124 E CA -0.993 55.497 56.400 0.150 0.000 0.772 124 E CB 0.877 30.685 29.700 0.180 0.000 1.155 124 E HN 0.194 nan 8.360 nan 0.000 0.408 125 N N 3.467 122.218 118.700 0.085 0.000 2.411 125 N HA 0.158 4.898 4.740 -0.000 0.000 0.259 125 N C -0.683 174.851 175.510 0.041 0.000 1.103 125 N CA 0.042 53.129 53.050 0.062 0.000 0.954 125 N CB 0.705 39.210 38.487 0.030 0.000 1.085 125 N HN 0.192 nan 8.380 nan 0.000 0.485 126 K N 2.051 122.483 120.400 0.053 0.000 2.378 126 K HA 0.370 4.690 4.320 -0.000 0.000 0.252 126 K C -0.235 176.287 176.600 -0.130 0.000 0.931 126 K CA -0.530 55.723 56.287 -0.056 0.000 0.794 126 K CB 2.553 35.067 32.500 0.024 0.000 1.181 126 K HN 0.469 nan 8.250 nan 0.000 0.425 127 Q N 1.690 121.265 119.800 -0.374 0.000 2.306 127 Q HA 0.605 4.945 4.340 -0.000 0.000 0.265 127 Q C -0.941 174.670 176.000 -0.649 0.000 1.022 127 Q CA -0.756 54.873 55.803 -0.290 0.000 0.853 127 Q CB 1.666 30.302 28.738 -0.169 0.000 1.327 127 Q HN 0.351 nan 8.270 nan 0.000 0.449 128 F N 0.215 120.211 119.950 0.077 0.000 2.588 128 F HA 0.338 4.865 4.527 -0.000 0.000 0.310 128 F C -0.063 175.741 175.800 0.007 0.000 1.082 128 F CA -1.171 56.850 58.000 0.035 0.000 0.929 128 F CB 1.513 40.524 39.000 0.019 0.000 1.254 128 F HN 0.331 nan 8.300 nan 0.000 0.455 129 N N 1.769 120.560 118.700 0.151 0.000 2.408 129 N HA 0.397 5.137 4.740 -0.000 0.000 0.257 129 N C -1.004 174.521 175.510 0.025 0.000 1.064 129 N CA 0.012 53.101 53.050 0.065 0.000 0.952 129 N CB 1.520 40.027 38.487 0.033 0.000 1.093 129 N HN 0.245 nan 8.380 nan 0.000 0.490 130 V N 1.694 121.610 119.914 0.004 0.000 2.628 130 V HA 0.462 4.582 4.120 -0.000 0.000 0.306 130 V C 0.056 176.121 176.094 -0.048 0.000 1.045 130 V CA -0.718 61.538 62.300 -0.075 0.000 0.905 130 V CB 2.196 34.009 31.823 -0.016 0.000 0.997 130 V HN 0.591 nan 8.190 nan 0.000 0.436 131 E N 3.292 123.456 120.200 -0.060 0.000 2.321 131 E HA 0.450 4.800 4.350 -0.000 0.000 0.278 131 E C -1.658 174.975 176.600 0.055 0.000 0.902 131 E CA -0.652 55.749 56.400 0.002 0.000 0.758 131 E CB 1.965 31.672 29.700 0.012 0.000 1.213 131 E HN 0.639 nan 8.360 nan 0.000 0.426 132 N N 3.467 122.190 118.700 0.038 0.000 2.577 132 N HA 0.230 4.970 4.740 -0.000 0.000 0.275 132 N C -0.838 174.677 175.510 0.008 0.000 1.091 132 N CA -0.389 52.680 53.050 0.032 0.000 0.843 132 N CB 0.825 39.296 38.487 -0.027 0.000 1.295 132 N HN 0.452 nan 8.380 nan 0.000 0.530 133 N N 0.205 118.927 118.700 0.035 0.000 2.515 133 N HA -0.045 4.695 4.740 -0.000 0.000 0.185 133 N C 0.263 175.811 175.510 0.063 0.000 1.109 133 N CA 0.241 53.329 53.050 0.063 0.000 0.903 133 N CB 0.239 38.759 38.487 0.054 0.000 0.969 133 N HN 0.456 nan 8.380 nan 0.000 0.450 134 S N 0.697 116.377 115.700 -0.032 0.000 2.632 134 S HA 0.059 4.529 4.470 -0.000 0.000 0.271 134 S C 1.007 175.426 174.600 -0.301 0.000 1.260 134 S CA -0.731 57.418 58.200 -0.084 0.000 1.010 134 S CB 0.967 64.118 63.200 -0.082 0.000 0.965 134 S HN 0.293 nan 8.310 nan 0.000 0.534 135 D N 1.645 121.916 120.400 -0.214 0.000 2.363 135 D HA 0.004 4.644 4.640 -0.000 0.000 0.220 135 D C 0.004 176.162 176.300 -0.237 0.000 0.994 135 D CA 0.522 54.334 54.000 -0.312 0.000 0.890 135 D CB 0.224 41.002 40.800 -0.037 0.000 0.906 135 D HN 0.339 nan 8.370 nan 0.000 0.530 136 K N -0.259 120.047 120.400 -0.158 0.000 2.185 136 K HA 0.320 4.640 4.320 -0.000 0.000 0.240 136 K C -0.661 175.873 176.600 -0.110 0.000 0.983 136 K CA -0.945 55.318 56.287 -0.041 0.000 0.873 136 K CB 1.104 33.626 32.500 0.038 0.000 1.118 136 K HN -0.092 nan 8.250 nan 0.000 0.441 137 W N 1.658 122.892 121.300 -0.109 0.000 2.150 137 W HA 0.150 4.810 4.660 -0.000 0.000 0.341 137 W C 0.217 176.527 176.519 -0.348 0.000 1.276 137 W CA 0.170 57.369 57.345 -0.243 0.000 1.238 137 W CB 0.453 29.781 29.460 -0.220 0.000 1.128 137 W HN 0.186 nan 8.180 nan 0.000 0.581 138 K N 2.283 122.474 120.400 -0.349 0.000 2.378 138 K HA 0.480 4.800 4.320 -0.000 0.000 0.252 138 K C -1.579 174.555 176.600 -0.778 0.000 0.931 138 K CA -0.932 55.057 56.287 -0.496 0.000 0.794 138 K CB 1.583 33.789 32.500 -0.490 0.000 1.181 138 K HN 0.173 nan 8.250 nan 0.000 0.425 139 F N 2.992 122.763 119.950 -0.299 0.000 2.434 139 F HA 0.390 4.917 4.527 -0.000 0.000 0.355 139 F C -0.599 175.030 175.800 -0.285 0.000 1.115 139 F CA -0.745 57.162 58.000 -0.154 0.000 1.010 139 F CB 0.704 39.680 39.000 -0.040 0.000 1.234 139 F HN 0.324 nan 8.300 nan 0.000 0.439 140 F N 1.720 121.683 119.950 0.022 0.000 2.404 140 F HA 0.336 4.863 4.527 -0.000 0.000 0.354 140 F C 0.517 176.268 175.800 -0.081 0.000 1.122 140 F CA -0.845 57.129 58.000 -0.042 0.000 1.080 140 F CB 0.942 39.853 39.000 -0.149 0.000 1.131 140 F HN 0.371 nan 8.300 nan 0.000 0.471 141 E N 4.325 124.605 120.200 0.134 0.000 2.180 141 E HA 0.240 4.590 4.350 -0.000 0.000 0.283 141 E C -0.538 176.121 176.600 0.099 0.000 1.061 141 E CA -0.438 56.014 56.400 0.086 0.000 0.861 141 E CB 0.716 30.494 29.700 0.130 0.000 1.056 141 E HN 0.334 nan 8.360 nan 0.000 0.407 142 M N 3.877 123.500 119.600 0.038 0.000 2.088 142 M HA 0.339 4.819 4.480 -0.000 0.000 0.346 142 M C -0.736 175.796 176.300 0.386 0.000 1.111 142 M CA -0.684 54.673 55.300 0.096 0.000 1.017 142 M CB 0.066 32.514 32.600 -0.254 0.000 1.568 142 M HN 0.404 nan 8.290 nan 0.000 0.445 143 F N 4.709 124.824 119.950 0.275 0.000 2.508 143 F HA 0.728 5.255 4.527 -0.000 0.000 0.325 143 F C -0.603 175.243 175.800 0.077 0.000 1.090 143 F CA -0.589 57.513 58.000 0.171 0.000 0.945 143 F CB 1.355 40.370 39.000 0.027 0.000 1.156 143 F HN 0.615 nan 8.300 nan 0.000 0.463 144 K N 2.545 122.244 120.400 -1.168 0.000 2.512 144 K HA 0.716 5.036 4.320 -0.000 0.000 0.263 144 K C -0.536 175.202 176.600 -1.435 0.000 0.966 144 K CA -0.839 54.698 56.287 -1.251 0.000 0.851 144 K CB 1.802 33.588 32.500 -1.190 0.000 1.395 144 K HN 0.653 nan 8.250 nan 0.000 0.440 145 G N -0.030 108.319 108.800 -0.752 0.000 3.159 145 G HA2 0.150 4.110 3.960 -0.000 0.000 0.232 145 G HA3 0.150 4.110 3.960 -0.000 0.000 0.232 145 G C -0.268 174.608 174.900 -0.039 0.000 1.116 145 G CA 0.229 45.193 45.100 -0.227 0.000 0.767 145 G HN 0.750 nan 8.290 nan 0.000 0.547 146 S N -1.533 113.946 115.700 -0.370 0.000 2.618 146 S HA 0.513 4.983 4.470 -0.000 0.000 0.277 146 S C 0.974 174.962 174.600 -1.020 0.000 1.138 146 S CA 0.281 58.257 58.200 -0.374 0.000 0.844 146 S CB 1.597 64.663 63.200 -0.224 0.000 1.127 146 S HN -0.062 nan 8.310 nan 0.000 0.474 147 S N 0.859 116.134 115.700 -0.708 0.000 2.374 147 S HA -0.170 4.300 4.470 -0.000 0.000 0.227 147 S C 1.362 175.563 174.600 -0.664 0.000 1.037 147 S CA 1.710 59.469 58.200 -0.734 0.000 1.024 147 S CB -0.484 62.613 63.200 -0.172 0.000 0.861 147 S HN 0.789 nan 8.310 nan 0.000 0.456 148 Q N 0.315 119.842 119.800 -0.454 0.000 2.219 148 Q HA 0.318 4.658 4.340 -0.000 0.000 0.209 148 Q C 0.857 176.641 176.000 -0.360 0.000 0.854 148 Q CA -0.237 55.362 55.803 -0.339 0.000 0.960 148 Q CB 0.692 29.310 28.738 -0.201 0.000 1.116 148 Q HN 0.498 nan 8.270 nan 0.000 0.500 149 G N 0.142 108.651 108.800 -0.484 0.000 2.684 149 G HA2 0.108 4.068 3.960 -0.000 0.000 0.255 149 G HA3 0.108 4.068 3.960 -0.000 0.000 0.255 149 G C -0.547 174.074 174.900 -0.466 0.000 1.219 149 G CA -0.484 44.360 45.100 -0.426 0.000 0.901 149 G HN 0.062 nan 8.290 nan 0.000 0.548 150 D N -0.626 119.577 120.400 -0.328 0.000 2.175 150 D HA 0.370 5.010 4.640 -0.000 0.000 0.248 150 D C -0.136 176.009 176.300 -0.258 0.000 1.047 150 D CA -0.109 53.752 54.000 -0.232 0.000 0.883 150 D CB 1.153 41.902 40.800 -0.085 0.000 1.180 150 D HN 0.142 nan 8.370 nan 0.000 0.438 151 F N 0.917 120.863 119.950 -0.007 0.000 2.471 151 F HA 0.223 4.750 4.527 -0.000 0.000 0.353 151 F C 1.381 177.257 175.800 0.127 0.000 1.113 151 F CA 0.039 58.081 58.000 0.070 0.000 1.262 151 F CB 0.716 39.846 39.000 0.216 0.000 1.146 151 F HN 0.136 nan 8.300 nan 0.000 0.578 152 S N 1.785 117.675 115.700 0.316 0.000 2.570 152 S HA 0.318 4.788 4.470 -0.000 0.000 0.286 152 S C -0.813 173.919 174.600 0.220 0.000 1.099 152 S CA -1.219 57.126 58.200 0.240 0.000 0.913 152 S CB 1.529 64.841 63.200 0.186 0.000 1.085 152 S HN 0.710 nan 8.310 nan 0.000 0.480 153 N N 0.802 119.592 118.700 0.151 0.000 2.448 153 N HA 0.114 4.854 4.740 -0.000 0.000 0.250 153 N C 0.975 176.573 175.510 0.147 0.000 1.136 153 N CA -0.312 52.819 53.050 0.134 0.000 0.953 153 N CB 0.390 38.947 38.487 0.117 0.000 1.251 153 N HN 0.684 nan 8.380 nan 0.000 0.502 154 R N 3.061 123.649 120.500 0.147 0.000 2.093 154 R HA 0.043 4.383 4.340 -0.000 0.000 0.224 154 R C 0.033 176.374 176.300 0.068 0.000 1.101 154 R CA 1.171 57.321 56.100 0.084 0.000 0.979 154 R CB 0.320 30.637 30.300 0.028 0.000 0.877 154 R HN 0.611 nan 8.270 nan 0.000 0.441 155 R N -1.772 118.790 120.500 0.104 0.000 2.733 155 R HA 0.407 4.747 4.340 -0.000 0.000 0.272 155 R C -1.477 174.913 176.300 0.151 0.000 1.029 155 R CA -0.931 55.247 56.100 0.130 0.000 0.888 155 R CB 1.736 32.078 30.300 0.071 0.000 1.251 155 R HN -0.162 nan 8.270 nan 0.000 0.464 156 T N 1.279 115.920 114.554 0.145 0.000 2.952 156 T HA 0.403 4.753 4.350 -0.000 0.000 0.305 156 T C -1.599 173.127 174.700 0.043 0.000 1.064 156 T CA -0.702 61.394 62.100 -0.008 0.000 1.008 156 T CB 1.832 70.612 68.868 -0.147 0.000 1.078 156 T HN 0.401 nan 8.240 nan 0.000 0.459 157 L N 3.030 124.278 121.223 0.042 0.000 2.287 157 L HA 0.655 4.995 4.340 -0.000 0.000 0.287 157 L C -0.340 176.584 176.870 0.090 0.000 1.022 157 L CA 0.136 55.045 54.840 0.115 0.000 0.814 157 L CB 1.337 43.514 42.059 0.195 0.000 1.217 157 L HN 0.644 nan 8.230 nan 0.000 0.420 158 T N 3.526 118.108 114.554 0.047 0.000 2.749 158 T HA 0.588 4.938 4.350 -0.000 0.000 0.287 158 T C -0.576 174.191 174.700 0.111 0.000 0.970 158 T CA -0.386 61.738 62.100 0.041 0.000 0.980 158 T CB 0.960 69.817 68.868 -0.019 0.000 0.924 158 T HN 0.609 nan 8.240 nan 0.000 0.456 159 S N 1.151 116.969 115.700 0.196 0.000 2.546 159 S HA 0.417 4.887 4.470 -0.000 0.000 0.272 159 S C 0.942 175.682 174.600 0.232 0.000 1.140 159 S CA -0.562 57.761 58.200 0.206 0.000 0.920 159 S CB 1.314 64.667 63.200 0.254 0.000 1.083 159 S HN 0.666 nan 8.310 nan 0.000 0.476 160 S N 3.289 119.077 115.700 0.146 0.000 2.558 160 S HA 0.123 4.593 4.470 -0.000 0.000 0.217 160 S C 0.755 175.423 174.600 0.113 0.000 0.975 160 S CA 0.024 58.313 58.200 0.148 0.000 0.912 160 S CB -0.273 62.981 63.200 0.091 0.000 0.776 160 S HN 0.694 nan 8.310 nan 0.000 0.526 161 N N 1.632 120.376 118.700 0.074 0.000 2.322 161 N HA 0.180 4.920 4.740 -0.000 0.000 0.181 161 N C -0.147 175.339 175.510 -0.040 0.000 1.088 161 N CA 0.099 53.153 53.050 0.007 0.000 0.885 161 N CB -0.077 38.396 38.487 -0.024 0.000 1.013 161 N HN 0.388 nan 8.380 nan 0.000 0.472 162 R N 0.156 120.650 120.500 -0.010 0.000 3.651 162 R HA -0.129 4.211 4.340 -0.000 0.000 0.292 162 R C -0.944 175.168 176.300 -0.312 0.000 1.161 162 R CA 0.432 56.467 56.100 -0.107 0.000 0.787 162 R CB -2.198 27.989 30.300 -0.188 0.000 1.249 162 R HN 0.201 nan 8.270 nan 0.000 0.476 163 L N 0.416 121.452 121.223 -0.311 0.000 2.341 163 L HA 0.688 5.028 4.340 -0.000 0.000 0.278 163 L C 0.440 177.115 176.870 -0.325 0.000 1.005 163 L CA -1.153 53.530 54.840 -0.262 0.000 0.818 163 L CB 1.991 43.959 42.059 -0.152 0.000 1.259 163 L HN -0.045 nan 8.230 nan 0.000 0.418 164 V N -0.696 119.080 119.914 -0.230 0.000 2.919 164 V HA 1.020 5.140 4.120 -0.000 0.000 0.316 164 V C -0.063 176.103 176.094 0.119 0.000 1.077 164 V CA -0.460 61.797 62.300 -0.072 0.000 0.977 164 V CB 1.735 33.535 31.823 -0.038 0.000 1.039 164 V HN 0.740 nan 8.190 nan 0.000 0.441 165 G N 2.794 111.769 108.800 0.292 0.000 2.542 165 G HA2 0.685 4.645 3.960 -0.000 0.000 0.311 165 G HA3 0.685 4.645 3.960 -0.000 0.000 0.311 165 G C -1.109 174.203 174.900 0.687 0.000 1.298 165 G CA -0.735 44.668 45.100 0.505 0.000 0.973 165 G HN 0.826 nan 8.290 nan 0.000 0.487 166 M N 2.542 122.513 119.600 0.618 0.000 2.224 166 M HA 0.507 4.987 4.480 -0.000 0.000 0.281 166 M C -2.254 174.079 176.300 0.055 0.000 1.025 166 M CA -0.852 54.633 55.300 0.308 0.000 0.954 166 M CB 1.750 34.369 32.600 0.031 0.000 1.639 166 M HN 0.518 nan 8.290 nan 0.000 0.461 167 L N 5.109 126.146 121.223 -0.309 0.000 2.385 167 L HA 0.600 4.940 4.340 -0.000 0.000 0.273 167 L C -1.197 175.548 176.870 -0.209 0.000 0.990 167 L CA -0.137 54.347 54.840 -0.593 0.000 0.821 167 L CB 1.791 42.855 42.059 -1.658 0.000 1.279 167 L HN 0.669 nan 8.230 nan 0.000 0.412 168 K N 5.073 125.381 120.400 -0.153 0.000 2.253 168 K HA 0.485 4.805 4.320 -0.000 0.000 0.277 168 K C -1.779 174.849 176.600 0.046 0.000 1.053 168 K CA -0.296 55.953 56.287 -0.063 0.000 0.892 168 K CB 1.008 33.432 32.500 -0.127 0.000 1.102 168 K HN 0.590 nan 8.250 nan 0.000 0.469 169 Y N 0.026 120.345 120.300 0.032 0.000 2.474 169 Y HA 0.313 4.863 4.550 -0.000 0.000 0.326 169 Y C 0.177 176.187 175.900 0.184 0.000 1.160 169 Y CA -0.201 57.909 58.100 0.017 0.000 1.056 169 Y CB 1.794 40.142 38.460 -0.186 0.000 1.330 169 Y HN 0.745 nan 8.280 nan 0.000 0.447 170 G N 3.103 111.436 108.800 -0.778 0.000 2.323 170 G HA2 0.118 4.078 3.960 -0.000 0.000 0.292 170 G HA3 0.118 4.078 3.960 -0.000 0.000 0.292 170 G C 1.028 175.834 174.900 -0.157 0.000 1.040 170 G CA 1.100 45.838 45.100 -0.603 0.000 0.942 170 G HN 2.285 nan 8.290 nan 0.000 0.506 171 G N -1.770 106.936 108.800 -0.157 0.000 2.153 171 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.252 171 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.252 171 G C 0.313 175.124 174.900 -0.149 0.000 0.994 171 G CA 1.204 46.227 45.100 -0.129 0.000 0.698 171 G HN 1.204 nan 8.290 nan 0.000 0.521 172 R N -1.549 118.867 120.500 -0.141 0.000 2.774 172 R HA 0.608 4.948 4.340 -0.000 0.000 0.272 172 R C -0.928 175.174 176.300 -0.330 0.000 1.000 172 R CA -0.903 54.994 56.100 -0.338 0.000 0.906 172 R CB 2.220 32.114 30.300 -0.678 0.000 1.227 172 R HN 0.096 nan 8.270 nan 0.000 0.468 173 V N 1.697 121.345 119.914 -0.442 0.000 2.398 173 V HA 0.406 4.526 4.120 -0.000 0.000 0.286 173 V C -1.061 174.847 176.094 -0.310 0.000 1.026 173 V CA -0.616 61.511 62.300 -0.288 0.000 0.868 173 V CB 0.963 32.590 31.823 -0.327 0.000 0.982 173 V HN 0.587 nan 8.190 nan 0.000 0.443 174 W N 3.014 124.237 121.300 -0.129 0.000 2.573 174 W HA 0.750 5.410 4.660 -0.000 0.000 0.326 174 W C 0.386 176.965 176.519 0.100 0.000 1.049 174 W CA -0.455 56.855 57.345 -0.058 0.000 1.220 174 W CB 1.794 31.165 29.460 -0.149 0.000 1.373 174 W HN 0.677 nan 8.180 nan 0.000 0.507 175 T N -1.539 113.257 114.554 0.403 0.000 2.778 175 T HA 0.730 5.080 4.350 -0.000 0.000 0.293 175 T C -1.337 173.552 174.700 0.315 0.000 1.144 175 T CA -0.923 61.476 62.100 0.498 0.000 1.010 175 T CB 1.451 70.550 68.868 0.385 0.000 1.325 175 T HN 0.049 nan 8.240 nan 0.000 0.515 176 F N 1.354 121.491 119.950 0.312 0.000 2.450 176 F HA 0.705 5.232 4.527 -0.000 0.000 0.332 176 F C 0.761 176.723 175.800 0.271 0.000 1.093 176 F CA -0.297 57.844 58.000 0.235 0.000 1.003 176 F CB 1.491 40.550 39.000 0.099 0.000 1.151 176 F HN 1.045 nan 8.300 nan 0.000 0.474 177 H N -0.249 118.959 119.070 0.231 0.000 2.943 177 H HA 0.883 5.438 4.556 -0.000 0.000 0.323 177 H C 0.080 175.482 175.328 0.123 0.000 1.296 177 H CA -0.860 55.279 56.048 0.151 0.000 1.155 177 H CB 1.728 31.554 29.762 0.106 0.000 1.882 177 H HN 0.924 nan 8.280 nan 0.000 0.553 178 G N 0.052 108.712 108.800 -0.233 0.000 2.482 178 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.214 178 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.214 178 G C -0.951 173.913 174.900 -0.061 0.000 1.271 178 G CA -0.083 44.875 45.100 -0.237 0.000 0.944 178 G HN 0.952 nan 8.290 nan 0.000 0.568 179 E N 0.163 120.337 120.200 -0.043 0.000 2.224 179 E HA 0.574 4.924 4.350 -0.000 0.000 0.265 179 E C 0.699 177.303 176.600 0.006 0.000 0.878 179 E CA -0.049 56.347 56.400 -0.006 0.000 0.759 179 E CB 1.187 30.882 29.700 -0.009 0.000 1.164 179 E HN 0.951 nan 8.360 nan 0.000 0.414 180 T N 1.625 116.191 114.554 0.021 0.000 2.932 180 T HA 0.181 4.531 4.350 -0.000 0.000 0.312 180 T C -1.599 173.107 174.700 0.010 0.000 1.071 180 T CA -1.093 61.015 62.100 0.014 0.000 1.128 180 T CB 0.987 69.865 68.868 0.018 0.000 0.984 180 T HN 0.348 nan 8.240 nan 0.000 0.549 181 P HA 0.254 nan 4.420 nan 0.000 0.249 181 P C 0.164 177.461 177.300 -0.005 0.000 1.544 181 P CA -0.242 62.854 63.100 -0.007 0.000 0.932 181 P CB 0.189 31.883 31.700 -0.010 0.000 1.524 182 R N -0.115 120.386 120.500 0.002 0.000 2.727 182 R HA 0.414 4.754 4.340 -0.000 0.000 0.410 182 R C 0.185 176.496 176.300 0.018 0.000 1.101 182 R CA -0.385 55.719 56.100 0.007 0.000 1.045 182 R CB 1.135 31.434 30.300 -0.000 0.000 1.380 182 R HN 0.105 nan 8.270 nan 0.000 0.587 183 A N 1.182 124.027 122.820 0.042 0.000 2.425 183 A HA 0.343 4.663 4.320 -0.000 0.000 0.242 183 A C 0.666 178.364 177.584 0.190 0.000 1.077 183 A CA 0.253 52.346 52.037 0.094 0.000 0.781 183 A CB 0.400 19.485 19.000 0.140 0.000 1.020 183 A HN 0.322 nan 8.150 nan 0.000 0.494 184 T N -1.527 113.137 114.554 0.183 0.000 2.887 184 T HA 0.703 5.053 4.350 -0.000 0.000 0.292 184 T C 0.034 174.783 174.700 0.082 0.000 1.087 184 T CA -0.022 62.169 62.100 0.152 0.000 1.009 184 T CB 1.010 69.932 68.868 0.089 0.000 1.203 184 T HN 1.233 nan 8.240 nan 0.000 0.518 185 T N -0.374 114.084 114.554 -0.159 0.000 2.904 185 T HA 0.623 4.973 4.350 -0.000 0.000 0.290 185 T C -0.647 174.084 174.700 0.052 0.000 1.018 185 T CA -0.429 61.517 62.100 -0.257 0.000 1.075 185 T CB 0.332 69.051 68.868 -0.248 0.000 0.986 185 T HN 0.983 nan 8.240 nan 0.000 0.523 186 D N -0.517 119.912 120.400 0.049 0.000 2.596 186 D HA 0.630 5.270 4.640 -0.000 0.000 0.262 186 D C -1.079 175.180 176.300 -0.068 0.000 1.210 186 D CA -0.877 53.090 54.000 -0.054 0.000 0.873 186 D CB 1.414 42.011 40.800 -0.337 0.000 1.408 186 D HN 0.792 nan 8.370 nan 0.000 0.441 187 S N -0.992 114.548 115.700 -0.266 0.000 2.607 187 S HA 0.825 5.295 4.470 -0.000 0.000 0.273 187 S C -1.287 173.067 174.600 -0.410 0.000 1.148 187 S CA -0.877 57.005 58.200 -0.531 0.000 0.833 187 S CB 1.582 64.009 63.200 -1.289 0.000 1.130 187 S HN 0.486 nan 8.310 nan 0.000 0.470 188 S N 1.280 116.743 115.700 -0.396 0.000 2.557 188 S HA 0.518 4.988 4.470 -0.000 0.000 0.291 188 S C -0.795 173.654 174.600 -0.253 0.000 1.116 188 S CA -0.926 57.124 58.200 -0.249 0.000 0.992 188 S CB 1.021 64.183 63.200 -0.064 0.000 1.028 188 S HN 0.700 nan 8.310 nan 0.000 0.484 189 N N 1.328 119.918 118.700 -0.184 0.000 2.515 189 N HA 0.480 5.220 4.740 -0.000 0.000 0.279 189 N C -0.485 174.993 175.510 -0.054 0.000 1.164 189 N CA 0.020 52.981 53.050 -0.149 0.000 0.982 189 N CB 1.554 39.970 38.487 -0.119 0.000 1.170 189 N HN 0.524 nan 8.380 nan 0.000 0.474 190 T N -1.191 113.313 114.554 -0.084 0.000 2.923 190 T HA 0.479 4.829 4.350 -0.000 0.000 0.311 190 T C -0.159 174.505 174.700 -0.060 0.000 1.183 190 T CA -0.461 61.615 62.100 -0.040 0.000 1.020 190 T CB 1.421 70.216 68.868 -0.122 0.000 1.165 190 T HN 0.437 nan 8.240 nan 0.000 0.482 191 A N 2.065 124.868 122.820 -0.030 0.000 2.275 191 A HA 0.352 4.672 4.320 -0.000 0.000 0.212 191 A C 0.623 178.174 177.584 -0.054 0.000 1.201 191 A CA 0.303 52.317 52.037 -0.038 0.000 0.843 191 A CB -0.055 18.936 19.000 -0.015 0.000 0.873 191 A HN 0.673 nan 8.150 nan 0.000 0.492 192 D N -0.569 119.787 120.400 -0.072 0.000 2.621 192 D HA 0.208 4.847 4.640 -0.000 0.000 0.274 192 D C 0.490 176.712 176.300 -0.130 0.000 1.215 192 D CA -0.412 53.535 54.000 -0.088 0.000 0.810 192 D CB 0.287 41.043 40.800 -0.073 0.000 1.248 192 D HN 0.013 nan 8.370 nan 0.000 0.517 193 L N 2.808 123.944 121.223 -0.146 0.000 2.044 193 L HA 0.041 4.381 4.340 -0.000 0.000 0.205 193 L C 1.401 178.167 176.870 -0.172 0.000 1.075 193 L CA 1.715 56.441 54.840 -0.190 0.000 0.747 193 L CB -0.434 41.520 42.059 -0.175 0.000 0.903 193 L HN 0.148 nan 8.230 nan 0.000 0.435 194 N N 0.345 118.965 118.700 -0.133 0.000 2.104 194 N HA -0.164 4.576 4.740 -0.000 0.000 0.190 194 N C 1.286 176.724 175.510 -0.120 0.000 1.024 194 N CA 1.381 54.360 53.050 -0.117 0.000 0.853 194 N CB -0.583 37.851 38.487 -0.088 0.000 1.008 194 N HN 0.402 nan 8.380 nan 0.000 0.424 195 N N 0.645 119.277 118.700 -0.113 0.000 2.449 195 N HA 0.062 4.802 4.740 -0.000 0.000 0.191 195 N C -0.194 175.241 175.510 -0.123 0.000 1.161 195 N CA 0.025 53.012 53.050 -0.105 0.000 0.863 195 N CB 0.205 38.640 38.487 -0.086 0.000 0.980 195 N HN 0.328 nan 8.380 nan 0.000 0.458 196 I N 0.957 121.435 120.570 -0.154 0.000 2.581 196 I HA -0.067 4.103 4.170 -0.000 0.000 0.285 196 I C 0.768 176.800 176.117 -0.142 0.000 1.129 196 I CA 0.354 61.564 61.300 -0.149 0.000 1.397 196 I CB 0.310 38.174 38.000 -0.227 0.000 1.399 196 I HN -0.101 nan 8.210 nan 0.000 0.537 197 S N 7.503 123.155 115.700 -0.081 0.000 2.549 197 S HA 0.692 5.162 4.470 -0.000 0.000 0.297 197 S C -0.674 173.925 174.600 -0.002 0.000 1.115 197 S CA -0.703 57.456 58.200 -0.068 0.000 1.059 197 S CB 1.383 64.576 63.200 -0.012 0.000 1.046 197 S HN 0.521 nan 8.310 nan 0.000 0.506 198 I N 4.250 124.802 120.570 -0.029 0.000 2.533 198 I HA 0.519 4.688 4.170 -0.000 0.000 0.290 198 I C -1.441 174.737 176.117 0.102 0.000 1.056 198 I CA -1.136 60.181 61.300 0.029 0.000 1.057 198 I CB 1.432 39.351 38.000 -0.135 0.000 1.240 198 I HN 0.666 nan 8.210 nan 0.000 0.423 199 I N 8.338 129.001 120.570 0.155 0.000 2.297 199 I HA 0.348 4.518 4.170 -0.000 0.000 0.291 199 I C -0.411 175.857 176.117 0.252 0.000 1.033 199 I CA -0.353 61.047 61.300 0.167 0.000 1.253 199 I CB 0.856 38.949 38.000 0.154 0.000 1.396 199 I HN 0.360 nan 8.210 nan 0.000 0.476 200 I N 5.804 126.476 120.570 0.170 0.000 2.336 200 I HA 0.203 4.373 4.170 -0.000 0.000 0.292 200 I C 1.032 177.306 176.117 0.262 0.000 0.991 200 I CA -0.410 60.998 61.300 0.181 0.000 1.227 200 I CB 1.009 38.940 38.000 -0.114 0.000 1.366 200 I HN 0.630 nan 8.210 nan 0.000 0.466 201 H N 3.171 122.309 119.070 0.113 0.000 2.553 201 H HA 0.229 4.785 4.556 -0.000 0.000 0.265 201 H C 0.174 175.565 175.328 0.105 0.000 0.964 201 H CA -0.132 55.976 56.048 0.100 0.000 1.156 201 H CB 0.739 30.556 29.762 0.091 0.000 1.411 201 H HN 0.503 nan 8.280 nan 0.000 0.558 202 S N 0.026 115.873 115.700 0.245 0.000 2.667 202 S HA 0.182 4.652 4.470 -0.000 0.000 0.292 202 S C -0.337 174.398 174.600 0.225 0.000 1.126 202 S CA -0.939 57.372 58.200 0.186 0.000 0.881 202 S CB 2.788 66.081 63.200 0.154 0.000 1.132 202 S HN 0.222 nan 8.310 nan 0.000 0.492 203 E N 0.682 120.961 120.200 0.133 0.000 2.415 203 E HA 0.350 4.700 4.350 -0.000 0.000 0.262 203 E C -0.835 175.861 176.600 0.160 0.000 1.038 203 E CA 0.381 56.819 56.400 0.062 0.000 0.921 203 E CB 0.316 29.954 29.700 -0.104 0.000 0.950 203 E HN 0.467 nan 8.360 nan 0.000 0.438 204 F N -0.463 119.407 119.950 -0.133 0.000 2.686 204 F HA 0.572 5.099 4.527 -0.000 0.000 0.311 204 F C -1.598 174.116 175.800 -0.143 0.000 1.128 204 F CA -1.165 56.805 58.000 -0.049 0.000 0.946 204 F CB 0.931 39.980 39.000 0.082 0.000 1.336 204 F HN 0.242 nan 8.300 nan 0.000 0.457 205 Y N 1.308 121.743 120.300 0.226 0.000 2.598 205 Y HA 0.767 5.317 4.550 -0.000 0.000 0.340 205 Y C -0.386 175.705 175.900 0.318 0.000 1.038 205 Y CA -1.260 56.935 58.100 0.158 0.000 1.100 205 Y CB 2.141 40.627 38.460 0.043 0.000 1.281 205 Y HN 0.500 nan 8.280 nan 0.000 0.488 206 I N 3.351 124.192 120.570 0.452 0.000 2.436 206 I HA 0.464 4.634 4.170 -0.000 0.000 0.289 206 I C -1.073 175.278 176.117 0.391 0.000 1.010 206 I CA -0.519 61.022 61.300 0.401 0.000 1.098 206 I CB 1.606 39.755 38.000 0.248 0.000 1.266 206 I HN 0.367 nan 8.210 nan 0.000 0.434 207 I N 7.265 128.103 120.570 0.446 0.000 2.466 207 I HA 0.376 4.546 4.170 -0.000 0.000 0.289 207 I C -2.458 173.914 176.117 0.426 0.000 1.026 207 I CA -2.180 59.357 61.300 0.395 0.000 1.078 207 I CB 2.396 40.597 38.000 0.336 0.000 1.249 207 I HN 0.197 nan 8.210 nan 0.000 0.429 208 P HA 0.070 nan 4.420 nan 0.000 0.267 208 P C 0.485 177.822 177.300 0.061 0.000 1.200 208 P CA -0.194 62.931 63.100 0.041 0.000 0.772 208 P CB 0.706 32.422 31.700 0.027 0.000 0.855 209 R N 2.382 122.815 120.500 -0.113 0.000 2.127 209 R HA -0.165 4.175 4.340 -0.000 0.000 0.238 209 R C 1.876 178.156 176.300 -0.033 0.000 1.134 209 R CA 2.217 58.285 56.100 -0.053 0.000 0.975 209 R CB -0.568 29.541 30.300 -0.319 0.000 0.865 209 R HN 0.604 nan 8.270 nan 0.000 0.447 210 S N -0.364 115.288 115.700 -0.079 0.000 2.469 210 S HA -0.137 4.333 4.470 -0.000 0.000 0.238 210 S C 1.178 175.764 174.600 -0.023 0.000 0.998 210 S CA 0.829 58.992 58.200 -0.062 0.000 0.957 210 S CB 0.077 63.240 63.200 -0.061 0.000 0.764 210 S HN 0.486 nan 8.310 nan 0.000 0.514 211 Q N 0.428 120.239 119.800 0.018 0.000 2.225 211 Q HA 0.213 4.553 4.340 -0.000 0.000 0.259 211 Q C 0.775 176.765 176.000 -0.016 0.000 0.872 211 Q CA -0.221 55.587 55.803 0.009 0.000 1.042 211 Q CB 0.309 29.071 28.738 0.041 0.000 1.142 211 Q HN 0.727 nan 8.270 nan 0.000 0.463 212 E N 0.190 120.387 120.200 -0.004 0.000 2.160 212 E HA -0.175 4.175 4.350 -0.000 0.000 0.195 212 E C 1.507 178.018 176.600 -0.147 0.000 0.991 212 E CA 1.108 57.444 56.400 -0.106 0.000 0.810 212 E CB 0.006 29.718 29.700 0.020 0.000 0.742 212 E HN 0.179 nan 8.360 nan 0.000 0.466 213 S N 1.417 117.052 115.700 -0.108 0.000 2.372 213 S HA -0.210 4.260 4.470 -0.000 0.000 0.227 213 S C 1.839 176.307 174.600 -0.220 0.000 1.044 213 S CA 1.467 59.590 58.200 -0.129 0.000 1.050 213 S CB -0.166 62.971 63.200 -0.105 0.000 0.901 213 S HN 0.263 nan 8.310 nan 0.000 0.447 214 K N 0.094 120.342 120.400 -0.253 0.000 2.057 214 K HA -0.074 4.246 4.320 -0.000 0.000 0.206 214 K C 2.511 178.760 176.600 -0.585 0.000 1.050 214 K CA 1.203 57.212 56.287 -0.463 0.000 0.935 214 K CB -0.541 31.767 32.500 -0.319 0.000 0.715 214 K HN 0.411 nan 8.250 nan 0.000 0.439 215 C N 2.230 121.333 119.300 -0.328 0.000 2.413 215 C HA -0.141 4.319 4.460 -0.000 0.000 0.276 215 C C 2.614 177.299 174.990 -0.509 0.000 1.236 215 C CA 1.085 59.902 59.018 -0.336 0.000 1.735 215 C CB -1.221 26.198 27.740 -0.534 0.000 2.031 215 C HN 0.530 nan 8.230 nan 0.000 0.474 216 N N 0.523 118.976 118.700 -0.412 0.000 2.104 216 N HA -0.220 4.520 4.740 -0.000 0.000 0.190 216 N C 1.765 177.077 175.510 -0.330 0.000 1.024 216 N CA 2.262 55.106 53.050 -0.342 0.000 0.853 216 N CB -0.514 37.959 38.487 -0.023 0.000 1.008 216 N HN 0.719 nan 8.380 nan 0.000 0.424 217 E N 0.138 120.130 120.200 -0.346 0.000 2.085 217 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 217 E C 1.864 178.297 176.600 -0.278 0.000 0.994 217 E CA 1.596 57.799 56.400 -0.329 0.000 0.801 217 E CB -0.598 28.845 29.700 -0.428 0.000 0.743 217 E HN 0.590 nan 8.360 nan 0.000 0.453 218 Y N -0.254 119.906 120.300 -0.232 0.000 2.200 218 Y HA -0.129 4.421 4.550 -0.000 0.000 0.290 218 Y C 2.308 178.049 175.900 -0.263 0.000 1.137 218 Y CA 0.377 58.337 58.100 -0.233 0.000 1.163 218 Y CB -0.070 38.241 38.460 -0.248 0.000 0.988 218 Y HN 0.091 nan 8.280 nan 0.000 0.518 219 I N 0.600 121.022 120.570 -0.246 0.000 2.163 219 I HA -0.331 3.839 4.170 -0.000 0.000 0.243 219 I C 1.606 177.602 176.117 -0.201 0.000 1.085 219 I CA 1.668 62.760 61.300 -0.346 0.000 1.347 219 I CB -0.836 36.691 38.000 -0.787 0.000 1.044 219 I HN 0.416 nan 8.210 nan 0.000 0.408 220 N N 0.552 119.146 118.700 -0.178 0.000 2.395 220 N HA -0.029 4.711 4.740 -0.000 0.000 0.175 220 N C 1.067 176.542 175.510 -0.058 0.000 1.029 220 N CA 0.661 53.654 53.050 -0.095 0.000 0.897 220 N CB 0.110 38.549 38.487 -0.080 0.000 0.991 220 N HN 0.466 nan 8.380 nan 0.000 0.441 221 N N -0.288 118.377 118.700 -0.059 0.000 2.143 221 N HA 0.148 4.888 4.740 -0.000 0.000 0.222 221 N C 0.667 176.172 175.510 -0.009 0.000 1.264 221 N CA 0.395 53.427 53.050 -0.031 0.000 0.897 221 N CB 2.323 40.786 38.487 -0.040 0.000 1.092 221 N HN 0.121 nan 8.380 nan 0.000 0.516 222 G N 1.345 110.143 108.800 -0.003 0.000 2.710 222 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.668 222 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.668 222 G C -0.481 174.452 174.900 0.055 0.000 1.320 222 G CA -0.723 44.376 45.100 -0.002 0.000 0.860 222 G HN 0.072 nan 8.290 nan 0.000 0.538 223 L N 0.000 121.190 121.223 -0.056 0.000 2.949 223 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 223 L CA 0.000 54.742 54.840 -0.163 0.000 0.813 223 L CB 0.000 41.835 42.059 -0.373 0.000 0.961 223 L HN 0.000 nan 8.230 nan 0.000 0.502