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 1cfq_1_B DATA FIRST_RESID 1 DATA SEQUENCE QDQLQQSGAE LVRPGASVKL ScKALGYIFT DYEIHWVKQT PVHGLEWIGG DATA SEQUENCE IHPGSSGTAY NQKFKGKATL TADKSSTTAF MELSSLTSED SAVYYcTRKD DATA SEQUENCE YWGQGTLVTV SAAKTTAPSV YPLVPVCGGT TGSSVTLGcL VKGYFPEPVT DATA SEQUENCE LTWNSGSLSS GVHTFPALLQ SGLYTLSSSV TVTSNTWPSQ TITcNVAHPA DATA SEQUENCE SSTKVDKKIE PRV 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.876 176.000 -0.207 0.000 1.003 1 Q CA 0.000 55.744 55.803 -0.098 0.000 1.022 1 Q CB 0.000 28.698 28.738 -0.067 0.000 1.108 2 D N 0.699 120.870 120.400 -0.382 0.000 2.871 2 D HA 0.034 4.676 4.640 0.004 0.000 0.291 2 D C -0.386 175.619 176.300 -0.492 0.000 1.150 2 D CA 0.105 53.525 54.000 -0.966 0.000 0.999 2 D CB 0.107 40.151 40.800 -1.260 0.000 1.452 2 D HN 0.463 nan 8.370 nan 0.000 0.465 3 Q N 0.414 120.055 119.800 -0.265 0.000 3.120 3 Q HA -0.085 4.257 4.340 0.004 0.000 0.368 3 Q C -0.825 175.154 176.000 -0.035 0.000 1.306 3 Q CA 0.971 56.704 55.803 -0.117 0.000 0.806 3 Q CB -0.008 28.663 28.738 -0.111 0.000 1.338 3 Q HN 0.296 nan 8.270 nan 0.000 0.593 4 L N 2.825 124.040 121.223 -0.013 0.000 2.580 4 L HA 0.326 4.668 4.340 0.004 0.000 0.266 4 L C -1.004 175.857 176.870 -0.016 0.000 0.955 4 L CA -0.795 54.042 54.840 -0.005 0.000 0.886 4 L CB 1.887 43.963 42.059 0.029 0.000 1.263 4 L HN 0.435 nan 8.230 nan 0.000 0.406 5 Q N 3.621 123.393 119.800 -0.047 0.000 2.341 5 Q HA 0.440 4.783 4.340 0.004 0.000 0.268 5 Q C -1.007 174.973 176.000 -0.033 0.000 1.013 5 Q CA -0.390 55.393 55.803 -0.035 0.000 0.798 5 Q CB 2.787 31.494 28.738 -0.051 0.000 1.253 5 Q HN 0.560 nan 8.270 nan 0.000 0.457 6 Q N 0.645 120.444 119.800 -0.001 0.000 2.227 6 Q HA 0.366 4.708 4.340 0.004 0.000 0.245 6 Q C 0.421 176.439 176.000 0.030 0.000 0.926 6 Q CA -0.426 55.390 55.803 0.021 0.000 0.895 6 Q CB 1.342 30.109 28.738 0.047 0.000 1.230 6 Q HN 0.681 nan 8.270 nan 0.000 0.450 7 S N 0.468 116.200 115.700 0.054 0.000 2.580 7 S HA 0.215 4.688 4.470 0.004 0.000 0.261 7 S C 0.447 175.073 174.600 0.044 0.000 1.366 7 S CA -0.166 58.063 58.200 0.048 0.000 0.996 7 S CB 0.435 63.677 63.200 0.069 0.000 0.902 7 S HN 0.676 nan 8.310 nan 0.000 0.566 8 G N 0.077 108.897 108.800 0.032 0.000 2.537 8 G HA2 0.565 4.528 3.960 0.004 0.000 0.273 8 G HA3 0.565 4.528 3.960 0.004 0.000 0.273 8 G C 0.236 175.153 174.900 0.029 0.000 1.189 8 G CA -0.494 44.620 45.100 0.023 0.000 0.881 8 G HN 1.302 nan 8.290 nan 0.000 0.535 9 A N 0.400 123.232 122.820 0.020 0.000 2.555 9 A HA 0.410 4.733 4.320 0.004 0.000 0.233 9 A C 0.366 177.965 177.584 0.025 0.000 1.060 9 A CA 0.430 52.481 52.037 0.023 0.000 0.759 9 A CB 0.141 19.145 19.000 0.007 0.000 0.995 9 A HN 0.594 nan 8.150 nan 0.000 0.506 10 E N 0.593 120.815 120.200 0.037 0.000 2.256 10 E HA 0.450 4.803 4.350 0.004 0.000 0.268 10 E C -1.759 174.869 176.600 0.048 0.000 0.877 10 E CA -0.662 55.760 56.400 0.037 0.000 0.757 10 E CB 2.160 31.883 29.700 0.038 0.000 1.183 10 E HN 0.486 nan 8.360 nan 0.000 0.418 11 L N 3.317 124.566 121.223 0.044 0.000 2.316 11 L HA 0.399 4.742 4.340 0.004 0.000 0.280 11 L C -0.930 175.986 176.870 0.076 0.000 1.006 11 L CA -0.729 54.150 54.840 0.065 0.000 0.836 11 L CB 1.417 43.500 42.059 0.041 0.000 1.221 11 L HN 0.372 nan 8.230 nan 0.000 0.418 12 V N 4.896 124.864 119.914 0.090 0.000 2.914 12 V HA 0.701 4.824 4.120 0.004 0.000 0.314 12 V C -0.702 175.441 176.094 0.082 0.000 1.084 12 V CA -0.790 61.554 62.300 0.072 0.000 0.963 12 V CB 2.098 33.951 31.823 0.051 0.000 1.025 12 V HN 0.687 nan 8.190 nan 0.000 0.432 13 R N 3.900 124.437 120.500 0.063 0.000 2.500 13 R HA 0.497 4.840 4.340 0.004 0.000 0.275 13 R C -2.622 173.702 176.300 0.040 0.000 1.051 13 R CA -2.356 53.776 56.100 0.054 0.000 1.088 13 R CB 0.361 30.687 30.300 0.043 0.000 1.063 13 R HN 0.586 nan 8.270 nan 0.000 0.511 14 P HA 0.046 nan 4.420 nan 0.000 0.265 14 P C 0.684 177.996 177.300 0.019 0.000 1.193 14 P CA 0.660 63.776 63.100 0.026 0.000 0.765 14 P CB 0.466 32.176 31.700 0.017 0.000 0.823 15 G N 1.005 109.816 108.800 0.019 0.000 2.217 15 G HA2 -0.148 3.814 3.960 0.004 0.000 0.246 15 G HA3 -0.148 3.814 3.960 0.004 0.000 0.246 15 G C 0.481 175.386 174.900 0.009 0.000 0.990 15 G CA 0.149 45.256 45.100 0.012 0.000 0.627 15 G HN 0.852 nan 8.290 nan 0.000 0.522 16 A N -0.525 122.303 122.820 0.012 0.000 2.301 16 A HA 0.906 5.229 4.320 0.004 0.000 0.287 16 A C 0.581 178.166 177.584 0.001 0.000 1.274 16 A CA 0.757 52.798 52.037 0.007 0.000 0.865 16 A CB 0.999 20.007 19.000 0.012 0.000 1.324 16 A HN 1.184 nan 8.150 nan 0.000 0.508 17 S N -2.158 113.538 115.700 -0.006 0.000 2.549 17 S HA 0.610 5.082 4.470 0.004 0.000 0.280 17 S C -0.951 173.636 174.600 -0.023 0.000 1.109 17 S CA -0.016 58.172 58.200 -0.020 0.000 0.905 17 S CB 1.551 64.734 63.200 -0.028 0.000 1.081 17 S HN 1.721 nan 8.310 nan 0.000 0.477 18 V N 1.303 121.192 119.914 -0.041 0.000 2.914 18 V HA 0.761 4.883 4.120 0.004 0.000 0.314 18 V C -1.133 174.919 176.094 -0.069 0.000 1.084 18 V CA -0.707 61.567 62.300 -0.043 0.000 0.963 18 V CB 1.932 33.730 31.823 -0.042 0.000 1.025 18 V HN 0.796 nan 8.190 nan 0.000 0.432 19 K N 4.339 124.715 120.400 -0.039 0.000 2.521 19 K HA 0.570 4.893 4.320 0.004 0.000 0.248 19 K C -1.108 175.504 176.600 0.021 0.000 0.978 19 K CA -0.595 55.676 56.287 -0.026 0.000 0.947 19 K CB 1.298 33.800 32.500 0.004 0.000 1.165 19 K HN 0.818 nan 8.250 nan 0.000 0.445 20 L N 2.058 123.259 121.223 -0.037 0.000 2.399 20 L HA 0.376 4.718 4.340 0.004 0.000 0.266 20 L C 0.583 177.552 176.870 0.166 0.000 1.114 20 L CA -0.466 54.410 54.840 0.060 0.000 0.804 20 L CB 1.408 43.519 42.059 0.087 0.000 1.146 20 L HN 0.606 nan 8.230 nan 0.000 0.451 21 S N 0.486 116.306 115.700 0.201 0.000 2.599 21 S HA 0.588 5.061 4.470 0.004 0.000 0.294 21 S C -0.913 173.760 174.600 0.122 0.000 1.094 21 S CA -0.814 57.432 58.200 0.076 0.000 0.931 21 S CB 2.007 65.141 63.200 -0.109 0.000 1.093 21 S HN 0.767 nan 8.310 nan 0.000 0.488 22 c N 3.207 121.807 118.600 -0.000 0.000 2.660 22 c HA 0.717 5.289 4.570 0.004 0.000 0.336 22 c C -0.684 173.316 174.090 -0.151 0.000 1.058 22 c CA -0.553 55.734 56.329 -0.068 0.000 1.368 22 c CB -0.293 42.102 42.510 -0.192 0.000 1.884 22 c HN 1.081 nan 8.230 nan 0.000 0.454 23 K N 4.447 124.749 120.400 -0.163 0.000 2.297 23 K HA 0.688 5.010 4.320 0.004 0.000 0.286 23 K C 0.033 176.514 176.600 -0.198 0.000 1.053 23 K CA 0.190 56.343 56.287 -0.223 0.000 0.940 23 K CB 1.029 33.417 32.500 -0.187 0.000 1.019 23 K HN 0.870 nan 8.250 nan 0.000 0.475 24 A N 5.589 128.235 122.820 -0.289 0.000 2.301 24 A HA 0.695 5.018 4.320 0.004 0.000 0.312 24 A C -0.878 176.486 177.584 -0.366 0.000 1.182 24 A CA -0.801 51.066 52.037 -0.284 0.000 0.826 24 A CB -0.023 18.859 19.000 -0.195 0.000 1.134 24 A HN 0.743 nan 8.150 nan 0.000 0.501 25 L N -0.162 120.853 121.223 -0.348 0.000 2.424 25 L HA 0.865 5.207 4.340 0.004 0.000 0.258 25 L C 0.766 177.475 176.870 -0.269 0.000 0.995 25 L CA -0.539 54.134 54.840 -0.278 0.000 0.821 25 L CB 1.596 43.553 42.059 -0.171 0.000 1.383 25 L HN 1.357 nan 8.230 nan 0.000 0.410 26 G N 0.512 109.205 108.800 -0.179 0.000 2.179 26 G HA2 -0.283 3.680 3.960 0.004 0.000 0.257 26 G HA3 -0.283 3.680 3.960 0.004 0.000 0.257 26 G C -0.422 174.510 174.900 0.053 0.000 1.010 26 G CA 1.090 46.150 45.100 -0.066 0.000 0.736 26 G HN 1.284 nan 8.290 nan 0.000 0.513 27 Y N -2.806 117.523 120.300 0.049 0.000 2.744 27 Y HA 0.756 5.308 4.550 0.004 0.000 0.330 27 Y C -0.530 175.469 175.900 0.164 0.000 1.263 27 Y CA -3.006 55.166 58.100 0.119 0.000 1.065 27 Y CB 0.531 39.065 38.460 0.125 0.000 1.306 27 Y HN 0.071 nan 8.280 nan 0.000 0.459 28 I N 2.811 123.694 120.570 0.522 0.000 2.281 28 I HA 0.174 4.346 4.170 0.004 0.000 0.293 28 I C -0.556 175.831 176.117 0.448 0.000 1.085 28 I CA -0.046 61.446 61.300 0.320 0.000 1.257 28 I CB 0.073 38.182 38.000 0.182 0.000 1.430 28 I HN 0.526 nan 8.210 nan 0.000 0.489 29 F N 7.894 127.920 119.950 0.127 0.000 2.552 29 F HA 0.225 4.755 4.527 0.004 0.000 0.342 29 F C 0.821 176.671 175.800 0.083 0.000 1.257 29 F CA 0.789 58.877 58.000 0.147 0.000 1.058 29 F CB -0.187 38.781 39.000 -0.054 0.000 1.288 29 F HN 0.738 nan 8.300 nan 0.000 0.627 30 T N -0.672 113.794 114.554 -0.147 0.000 3.597 30 T HA -0.049 4.304 4.350 0.004 0.000 0.276 30 T C 0.579 175.070 174.700 -0.349 0.000 0.904 30 T CA 0.008 61.948 62.100 -0.267 0.000 0.750 30 T CB -0.653 68.164 68.868 -0.084 0.000 1.177 30 T HN 0.342 nan 8.240 nan 0.000 0.864 31 D N 0.768 121.011 120.400 -0.261 0.000 2.350 31 D HA 0.318 4.961 4.640 0.004 0.000 0.213 31 D C -0.563 175.415 176.300 -0.537 0.000 1.031 31 D CA 0.606 54.368 54.000 -0.397 0.000 0.861 31 D CB 0.230 40.680 40.800 -0.583 0.000 0.926 31 D HN 0.561 nan 8.370 nan 0.000 0.520 32 Y N 0.088 120.277 120.300 -0.186 0.000 2.562 32 Y HA 0.310 4.863 4.550 0.004 0.000 0.345 32 Y C 0.122 175.888 175.900 -0.222 0.000 1.045 32 Y CA -1.641 56.374 58.100 -0.141 0.000 1.028 32 Y CB 0.889 39.216 38.460 -0.221 0.000 1.297 32 Y HN -0.239 nan 8.280 nan 0.000 0.463 33 E N 1.559 121.807 120.200 0.080 0.000 2.283 33 E HA 0.625 4.977 4.350 0.004 0.000 0.271 33 E C -1.328 175.112 176.600 -0.268 0.000 1.031 33 E CA -0.735 55.623 56.400 -0.069 0.000 0.868 33 E CB 1.694 31.400 29.700 0.010 0.000 1.094 33 E HN 0.455 nan 8.360 nan 0.000 0.401 34 I N 2.369 122.767 120.570 -0.288 0.000 2.359 34 I HA 0.170 4.343 4.170 0.004 0.000 0.294 34 I C -0.137 175.760 176.117 -0.367 0.000 0.987 34 I CA -0.483 60.656 61.300 -0.269 0.000 1.225 34 I CB 1.016 38.967 38.000 -0.082 0.000 1.366 34 I HN 0.441 nan 8.210 nan 0.000 0.466 35 H N 4.270 123.285 119.070 -0.091 0.000 2.492 35 H HA 0.327 4.886 4.556 0.005 0.000 0.345 35 H C -1.408 173.813 175.328 -0.179 0.000 1.136 35 H CA -0.683 55.366 56.048 0.002 0.000 1.202 35 H CB 1.349 31.201 29.762 0.151 0.000 1.524 35 H HN 0.497 nan 8.280 nan 0.000 0.506 36 W N 2.075 123.397 121.300 0.036 0.000 2.376 36 W HA 0.456 5.118 4.660 0.003 0.000 0.312 36 W C -0.530 176.003 176.519 0.023 0.000 1.060 36 W CA -0.447 56.916 57.345 0.030 0.000 1.221 36 W CB 1.200 30.630 29.460 -0.050 0.000 1.281 36 W HN 0.146 nan 8.180 nan 0.000 0.456 37 V N 3.422 123.556 119.914 0.366 0.000 2.628 37 V HA 0.476 4.598 4.120 0.004 0.000 0.306 37 V C -0.284 176.004 176.094 0.324 0.000 1.045 37 V CA -1.566 60.955 62.300 0.368 0.000 0.905 37 V CB 1.701 33.860 31.823 0.559 0.000 0.997 37 V HN 0.381 nan 8.190 nan 0.000 0.436 38 K N 2.954 123.452 120.400 0.164 0.000 2.221 38 K HA 0.559 4.881 4.320 0.004 0.000 0.258 38 K C -0.783 175.836 176.600 0.033 0.000 0.944 38 K CA -0.504 55.761 56.287 -0.037 0.000 0.823 38 K CB 1.616 34.037 32.500 -0.132 0.000 1.113 38 K HN 0.760 nan 8.250 nan 0.000 0.431 39 Q N 2.532 122.288 119.800 -0.074 0.000 2.325 39 Q HA 0.320 4.662 4.340 0.004 0.000 0.270 39 Q C -1.533 174.447 176.000 -0.034 0.000 1.020 39 Q CA -0.666 55.148 55.803 0.020 0.000 0.785 39 Q CB 1.912 30.712 28.738 0.104 0.000 1.259 39 Q HN 0.827 nan 8.270 nan 0.000 0.452 40 T N 0.485 115.058 114.554 0.033 0.000 2.912 40 T HA 0.428 4.781 4.350 0.004 0.000 0.299 40 T C -2.401 172.306 174.700 0.011 0.000 1.052 40 T CA -1.852 60.259 62.100 0.019 0.000 0.996 40 T CB 1.694 70.591 68.868 0.049 0.000 1.070 40 T HN 0.242 nan 8.240 nan 0.000 0.465 41 P HA -0.074 nan 4.420 nan 0.000 0.215 41 P C 1.698 178.971 177.300 -0.045 0.000 1.153 41 P CA 0.482 63.573 63.100 -0.015 0.000 0.853 41 P CB 0.011 31.703 31.700 -0.012 0.000 0.788 42 V N -1.171 118.670 119.914 -0.122 0.000 2.358 42 V HA -0.206 3.916 4.120 0.004 0.000 0.246 42 V C 1.551 177.483 176.094 -0.270 0.000 1.047 42 V CA 1.967 64.112 62.300 -0.258 0.000 1.035 42 V CB -1.215 30.348 31.823 -0.433 0.000 0.658 42 V HN 0.282 nan 8.190 nan 0.000 0.452 43 H N -1.378 117.724 119.070 0.053 0.000 2.784 43 H HA 0.484 5.042 4.556 0.004 0.000 0.273 43 H C 1.231 176.600 175.328 0.069 0.000 1.112 43 H CA 0.227 56.315 56.048 0.067 0.000 1.162 43 H CB 0.547 30.364 29.762 0.091 0.000 1.586 43 H HN 0.499 nan 8.280 nan 0.000 0.548 44 G N 1.179 110.063 108.800 0.140 0.000 2.601 44 G HA2 -0.298 3.665 3.960 0.004 0.000 0.261 44 G HA3 -0.298 3.665 3.960 0.004 0.000 0.261 44 G C -0.636 174.345 174.900 0.135 0.000 1.289 44 G CA -0.610 44.556 45.100 0.111 0.000 0.920 44 G HN 0.081 nan 8.290 nan 0.000 0.571 45 L N 1.144 122.441 121.223 0.125 0.000 2.349 45 L HA 0.561 4.904 4.340 0.004 0.000 0.275 45 L C 0.764 177.753 176.870 0.198 0.000 1.115 45 L CA 0.380 55.314 54.840 0.156 0.000 0.820 45 L CB 0.614 42.760 42.059 0.145 0.000 1.135 45 L HN 0.724 nan 8.230 nan 0.000 0.445 46 E N 1.968 122.303 120.200 0.226 0.000 2.272 46 E HA 0.187 4.539 4.350 0.004 0.000 0.269 46 E C -1.450 175.331 176.600 0.302 0.000 0.877 46 E CA -0.675 55.894 56.400 0.282 0.000 0.755 46 E CB 2.000 31.896 29.700 0.326 0.000 1.192 46 E HN 0.469 nan 8.360 nan 0.000 0.422 47 W N 4.301 125.697 121.300 0.161 0.000 2.304 47 W HA 0.241 4.903 4.660 0.002 0.000 0.313 47 W C -0.189 176.413 176.519 0.137 0.000 1.323 47 W CA 0.035 57.460 57.345 0.133 0.000 1.223 47 W CB 0.376 29.892 29.460 0.093 0.000 1.237 47 W HN 0.658 nan 8.180 nan 0.000 0.535 48 I N 4.488 124.777 120.570 -0.468 0.000 2.556 48 I HA 0.383 4.556 4.170 0.004 0.000 0.251 48 I C 1.487 177.108 176.117 -0.828 0.000 1.105 48 I CA 1.215 62.187 61.300 -0.547 0.000 1.436 48 I CB -0.486 37.241 38.000 -0.454 0.000 1.139 48 I HN 0.573 nan 8.210 nan 0.000 0.438 49 G N -1.084 106.951 108.800 -1.274 0.000 2.322 49 G HA2 0.522 4.485 3.960 0.004 0.000 0.295 49 G HA3 0.522 4.485 3.960 0.004 0.000 0.295 49 G C -1.429 173.235 174.900 -0.392 0.000 1.369 49 G CA -0.097 44.297 45.100 -1.177 0.000 0.821 49 G HN 0.301 nan 8.290 nan 0.000 0.536 50 G N -1.239 107.556 108.800 -0.008 0.000 2.696 50 G HA2 0.751 4.714 3.960 0.004 0.000 0.295 50 G HA3 0.751 4.714 3.960 0.004 0.000 0.295 50 G C -1.703 173.212 174.900 0.025 0.000 1.398 50 G CA -0.472 44.754 45.100 0.211 0.000 0.920 50 G HN 1.180 nan 8.290 nan 0.000 0.492 51 I N -0.411 120.155 120.570 -0.005 0.000 2.730 51 I HA 0.527 4.700 4.170 0.004 0.000 0.298 51 I C -0.999 175.135 176.117 0.028 0.000 1.089 51 I CA -1.027 60.293 61.300 0.032 0.000 1.041 51 I CB 2.434 40.479 38.000 0.075 0.000 1.235 51 I HN 0.581 nan 8.210 nan 0.000 0.423 52 H N 7.488 126.527 119.070 -0.050 0.000 2.541 52 H HA 0.367 4.925 4.556 0.004 0.000 0.316 52 H C -2.092 173.175 175.328 -0.102 0.000 1.043 52 H CA -1.997 53.998 56.048 -0.088 0.000 1.232 52 H CB 2.099 31.830 29.762 -0.052 0.000 1.406 52 H HN 0.411 nan 8.280 nan 0.000 0.469 53 P HA -0.121 nan 4.420 nan 0.000 0.215 53 P C 1.408 178.558 177.300 -0.251 0.000 1.153 53 P CA 1.262 64.098 63.100 -0.439 0.000 0.853 53 P CB 0.203 31.268 31.700 -1.058 0.000 0.788 54 G N 0.700 109.255 108.800 -0.408 0.000 2.736 54 G HA2 -0.251 3.712 3.960 0.004 0.000 0.214 54 G HA3 -0.251 3.712 3.960 0.004 0.000 0.214 54 G C 1.760 176.746 174.900 0.143 0.000 1.327 54 G CA 2.054 47.109 45.100 -0.074 0.000 0.818 54 G HN 0.431 nan 8.290 nan 0.000 0.611 55 S N -1.368 114.572 115.700 0.400 0.000 2.489 55 S HA 0.140 4.613 4.470 0.004 0.000 0.228 55 S C 1.419 176.096 174.600 0.128 0.000 0.995 55 S CA 1.289 59.601 58.200 0.187 0.000 0.934 55 S CB -0.023 63.230 63.200 0.089 0.000 0.771 55 S HN 1.016 nan 8.310 nan 0.000 0.522 56 S N -0.232 115.552 115.700 0.139 0.000 3.482 56 S HA -0.110 4.362 4.470 0.004 0.000 0.294 56 S C 0.441 175.102 174.600 0.101 0.000 1.244 56 S CA 0.508 58.771 58.200 0.104 0.000 0.911 56 S CB -1.856 61.395 63.200 0.085 0.000 1.070 56 S HN 1.234 nan 8.310 nan 0.000 0.614 57 G N 2.005 110.870 108.800 0.108 0.000 2.327 57 G HA2 0.514 4.476 3.960 0.004 0.000 0.302 57 G HA3 0.514 4.476 3.960 0.004 0.000 0.302 57 G C -0.046 174.910 174.900 0.094 0.000 1.113 57 G CA 0.327 45.480 45.100 0.089 0.000 0.921 57 G HN 0.702 nan 8.290 nan 0.000 0.425 58 T N -0.402 114.209 114.554 0.095 0.000 2.829 58 T HA 0.722 5.075 4.350 0.004 0.000 0.282 58 T C 0.029 174.780 174.700 0.084 0.000 0.990 58 T CA -0.572 61.553 62.100 0.042 0.000 1.028 58 T CB 2.138 71.033 68.868 0.045 0.000 0.951 58 T HN 0.868 nan 8.240 nan 0.000 0.460 59 A N 2.595 125.434 122.820 0.031 0.000 2.331 59 A HA 0.736 5.059 4.320 0.004 0.000 0.320 59 A C -1.400 176.166 177.584 -0.030 0.000 1.138 59 A CA -0.900 51.243 52.037 0.177 0.000 0.790 59 A CB 0.728 19.948 19.000 0.366 0.000 1.206 59 A HN 0.828 nan 8.150 nan 0.000 0.470 60 Y N 1.162 121.546 120.300 0.140 0.000 2.509 60 Y HA 0.405 4.957 4.550 0.003 0.000 0.341 60 Y C 0.573 176.562 175.900 0.148 0.000 1.038 60 Y CA -0.819 57.287 58.100 0.009 0.000 1.089 60 Y CB 1.528 40.010 38.460 0.037 0.000 1.241 60 Y HN 0.745 nan 8.280 nan 0.000 0.468 61 N N 1.946 120.782 118.700 0.226 0.000 2.520 61 N HA -0.016 4.727 4.740 0.004 0.000 0.273 61 N C 0.806 176.511 175.510 0.324 0.000 1.155 61 N CA 0.212 53.544 53.050 0.471 0.000 0.967 61 N CB 1.232 40.056 38.487 0.562 0.000 1.092 61 N HN 0.719 nan 8.380 nan 0.000 0.457 62 Q N 2.863 122.805 119.800 0.237 0.000 2.152 62 Q HA -0.224 4.118 4.340 0.004 0.000 0.206 62 Q C 1.325 177.336 176.000 0.018 0.000 0.985 62 Q CA 1.614 57.487 55.803 0.117 0.000 0.863 62 Q CB -0.107 28.679 28.738 0.080 0.000 0.904 62 Q HN 0.723 nan 8.270 nan 0.000 0.422 63 K N -0.136 120.226 120.400 -0.063 0.000 2.020 63 K HA -0.166 4.156 4.320 0.004 0.000 0.212 63 K C 1.649 177.964 176.600 -0.475 0.000 1.050 63 K CA 1.744 57.822 56.287 -0.348 0.000 0.929 63 K CB -0.284 31.859 32.500 -0.595 0.000 0.714 63 K HN 0.090 nan 8.250 nan 0.000 0.443 64 F N 1.287 121.283 119.950 0.078 0.000 2.780 64 F HA 0.154 4.683 4.527 0.003 0.000 0.299 64 F C 0.732 176.556 175.800 0.039 0.000 1.146 64 F CA 0.061 58.102 58.000 0.068 0.000 1.428 64 F CB -0.024 39.028 39.000 0.086 0.000 1.115 64 F HN -0.190 nan 8.300 nan 0.000 0.583 65 K N 1.011 121.475 120.400 0.108 0.000 2.472 65 K HA 0.145 4.467 4.320 0.004 0.000 0.280 65 K C 1.220 177.769 176.600 -0.085 0.000 1.028 65 K CA 1.104 57.352 56.287 -0.065 0.000 1.045 65 K CB 0.171 32.627 32.500 -0.074 0.000 0.902 65 K HN 0.459 nan 8.250 nan 0.000 0.478 66 G N 3.411 112.123 108.800 -0.147 0.000 2.284 66 G HA2 -0.293 3.670 3.960 0.004 0.000 0.230 66 G HA3 -0.293 3.670 3.960 0.004 0.000 0.230 66 G C 1.080 175.959 174.900 -0.035 0.000 1.021 66 G CA 0.528 45.573 45.100 -0.092 0.000 0.619 66 G HN 0.552 nan 8.290 nan 0.000 0.510 67 K N 1.545 121.961 120.400 0.026 0.000 2.019 67 K HA 0.675 4.998 4.320 0.004 0.000 0.209 67 K C 1.768 178.397 176.600 0.048 0.000 1.032 67 K CA 1.533 57.863 56.287 0.072 0.000 0.947 67 K CB -0.954 31.657 32.500 0.185 0.000 0.757 67 K HN 1.082 nan 8.250 nan 0.000 0.444 68 A N -0.038 122.844 122.820 0.103 0.000 2.366 68 A HA 0.457 4.780 4.320 0.004 0.000 0.249 68 A C -0.680 176.973 177.584 0.115 0.000 1.084 68 A CA 0.292 52.365 52.037 0.060 0.000 0.794 68 A CB 0.274 19.329 19.000 0.092 0.000 1.034 68 A HN 0.374 nan 8.150 nan 0.000 0.491 69 T N 1.885 116.492 114.554 0.088 0.000 3.355 69 T HA 0.423 4.775 4.350 0.004 0.000 0.324 69 T C -0.624 174.097 174.700 0.035 0.000 0.932 69 T CA -0.257 61.931 62.100 0.146 0.000 1.032 69 T CB 0.182 69.058 68.868 0.013 0.000 1.027 69 T HN 0.517 nan 8.240 nan 0.000 0.456 70 L N 3.126 124.396 121.223 0.078 0.000 2.379 70 L HA 0.883 5.225 4.340 0.004 0.000 0.269 70 L C 0.825 177.730 176.870 0.058 0.000 1.084 70 L CA -0.653 54.145 54.840 -0.070 0.000 0.802 70 L CB 1.214 43.169 42.059 -0.173 0.000 1.175 70 L HN 0.755 nan 8.230 nan 0.000 0.448 71 T N -1.145 113.479 114.554 0.118 0.000 2.769 71 T HA 0.850 5.203 4.350 0.004 0.000 0.306 71 T C -0.990 173.910 174.700 0.334 0.000 1.400 71 T CA -0.623 61.579 62.100 0.169 0.000 1.007 71 T CB 1.891 70.814 68.868 0.091 0.000 1.392 71 T HN 0.878 nan 8.240 nan 0.000 0.500 72 A N 0.404 123.423 122.820 0.332 0.000 2.569 72 A HA 0.851 5.174 4.320 0.004 0.000 0.290 72 A C -1.822 176.014 177.584 0.421 0.000 1.136 72 A CA -0.641 51.665 52.037 0.449 0.000 0.710 72 A CB 1.949 21.174 19.000 0.376 0.000 1.303 72 A HN 1.012 nan 8.150 nan 0.000 0.413 73 D N 0.283 120.948 120.400 0.441 0.000 2.736 73 D HA 0.271 4.913 4.640 0.004 0.000 0.243 73 D C -0.048 176.375 176.300 0.206 0.000 1.304 73 D CA -0.377 53.804 54.000 0.301 0.000 0.934 73 D CB 1.789 42.797 40.800 0.347 0.000 1.382 73 D HN 0.497 nan 8.370 nan 0.000 0.571 74 K N 1.149 121.671 120.400 0.204 0.000 2.217 74 K HA -0.030 4.293 4.320 0.004 0.000 0.202 74 K C 1.684 178.331 176.600 0.078 0.000 1.051 74 K CA 0.851 57.261 56.287 0.205 0.000 0.952 74 K CB 0.392 32.996 32.500 0.175 0.000 0.736 74 K HN 0.336 nan 8.250 nan 0.000 0.453 75 S N 0.295 116.020 115.700 0.040 0.000 2.362 75 S HA -0.062 4.410 4.470 0.004 0.000 0.221 75 S C 1.921 176.488 174.600 -0.055 0.000 1.032 75 S CA 1.150 59.351 58.200 0.002 0.000 0.973 75 S CB -0.066 63.142 63.200 0.014 0.000 0.849 75 S HN 0.173 nan 8.310 nan 0.000 0.465 76 S N 1.671 117.331 115.700 -0.066 0.000 2.447 76 S HA -0.008 4.465 4.470 0.004 0.000 0.233 76 S C 1.146 175.575 174.600 -0.285 0.000 1.006 76 S CA 0.915 59.040 58.200 -0.125 0.000 0.957 76 S CB -0.974 62.184 63.200 -0.069 0.000 0.773 76 S HN 0.895 nan 8.310 nan 0.000 0.507 77 T N -0.812 113.465 114.554 -0.462 0.000 4.290 77 T HA -0.171 4.182 4.350 0.004 0.000 0.334 77 T C -0.116 173.827 174.700 -1.262 0.000 0.761 77 T CA 0.795 62.303 62.100 -0.986 0.000 1.950 77 T CB -2.879 65.622 68.868 -0.613 0.000 1.898 77 T HN 0.424 nan 8.240 nan 0.000 0.906 78 T N 0.588 114.568 114.554 -0.955 0.000 2.876 78 T HA 0.801 5.154 4.350 0.004 0.000 0.289 78 T C 0.041 174.504 174.700 -0.395 0.000 1.014 78 T CA -0.297 61.401 62.100 -0.669 0.000 0.986 78 T CB 2.019 70.495 68.868 -0.653 0.000 1.021 78 T HN 1.023 nan 8.240 nan 0.000 0.458 79 A N 2.453 125.188 122.820 -0.142 0.000 2.317 79 A HA 0.860 5.183 4.320 0.004 0.000 0.327 79 A C -1.048 176.593 177.584 0.094 0.000 1.178 79 A CA -0.651 51.509 52.037 0.204 0.000 0.817 79 A CB 0.301 19.574 19.000 0.455 0.000 1.189 79 A HN 0.659 nan 8.150 nan 0.000 0.489 80 F N 0.478 120.567 119.950 0.232 0.000 2.541 80 F HA 0.753 5.283 4.527 0.004 0.000 0.331 80 F C 0.192 175.802 175.800 -0.318 0.000 1.057 80 F CA -0.929 57.098 58.000 0.045 0.000 0.975 80 F CB 2.126 41.121 39.000 -0.008 0.000 1.246 80 F HN 0.496 nan 8.300 nan 0.000 0.484 81 M N 2.022 121.416 119.600 -0.344 0.000 2.073 81 M HA 0.310 4.792 4.480 0.004 0.000 0.261 81 M C -1.518 174.557 176.300 -0.374 0.000 0.928 81 M CA -0.215 54.649 55.300 -0.727 0.000 1.006 81 M CB 1.345 32.886 32.600 -1.765 0.000 1.893 81 M HN 0.671 nan 8.290 nan 0.000 0.440 82 E N 3.945 124.008 120.200 -0.229 0.000 2.089 82 E HA 0.361 4.714 4.350 0.004 0.000 0.284 82 E C -1.454 175.050 176.600 -0.160 0.000 1.023 82 E CA -0.631 55.676 56.400 -0.154 0.000 0.819 82 E CB 0.802 30.443 29.700 -0.099 0.000 1.076 82 E HN 0.668 nan 8.360 nan 0.000 0.396 83 L N 3.869 124.990 121.223 -0.170 0.000 2.312 83 L HA 0.368 4.710 4.340 0.004 0.000 0.281 83 L C -0.093 176.734 176.870 -0.071 0.000 1.070 83 L CA -0.172 54.586 54.840 -0.137 0.000 0.805 83 L CB 1.257 43.195 42.059 -0.202 0.000 1.174 83 L HN 0.625 nan 8.230 nan 0.000 0.434 84 S N -0.067 115.613 115.700 -0.034 0.000 2.677 84 S HA 0.557 5.030 4.470 0.004 0.000 0.304 84 S C 0.062 174.660 174.600 -0.002 0.000 1.108 84 S CA -0.292 57.894 58.200 -0.022 0.000 0.944 84 S CB 1.447 64.631 63.200 -0.027 0.000 1.127 84 S HN 0.815 nan 8.310 nan 0.000 0.511 85 S N -0.288 115.411 115.700 -0.003 0.000 3.336 85 S HA -0.191 4.282 4.470 0.004 0.000 0.362 85 S C -0.060 174.551 174.600 0.019 0.000 0.941 85 S CA 0.137 58.340 58.200 0.006 0.000 1.297 85 S CB -2.273 60.929 63.200 0.003 0.000 0.915 85 S HN 0.666 nan 8.310 nan 0.000 0.527 86 L N 1.839 123.076 121.223 0.023 0.000 2.473 86 L HA 0.601 4.943 4.340 0.004 0.000 0.268 86 L C 1.196 178.094 176.870 0.046 0.000 1.215 86 L CA 0.589 55.454 54.840 0.041 0.000 0.823 86 L CB 0.658 42.742 42.059 0.042 0.000 1.099 86 L HN 0.801 nan 8.230 nan 0.000 0.483 87 T N -2.813 111.779 114.554 0.063 0.000 2.841 87 T HA 0.235 4.587 4.350 0.004 0.000 0.296 87 T C 0.662 175.406 174.700 0.074 0.000 1.166 87 T CA -0.523 61.611 62.100 0.057 0.000 1.007 87 T CB 1.447 70.347 68.868 0.052 0.000 1.253 87 T HN 0.348 nan 8.240 nan 0.000 0.511 88 S N 0.328 116.064 115.700 0.059 0.000 2.378 88 S HA -0.205 4.268 4.470 0.004 0.000 0.229 88 S C 1.965 176.620 174.600 0.092 0.000 1.052 88 S CA 1.917 60.156 58.200 0.065 0.000 1.084 88 S CB -0.725 62.499 63.200 0.039 0.000 0.950 88 S HN 0.795 nan 8.310 nan 0.000 0.440 89 E N 0.989 121.247 120.200 0.096 0.000 2.279 89 E HA -0.186 4.166 4.350 0.004 0.000 0.205 89 E C 1.218 177.924 176.600 0.176 0.000 1.028 89 E CA 1.177 57.654 56.400 0.127 0.000 0.830 89 E CB -0.523 29.247 29.700 0.118 0.000 0.736 89 E HN 0.599 nan 8.360 nan 0.000 0.478 90 D N -0.078 120.436 120.400 0.190 0.000 2.340 90 D HA 0.019 4.662 4.640 0.004 0.000 0.220 90 D C -0.038 176.438 176.300 0.293 0.000 1.039 90 D CA 0.124 54.288 54.000 0.274 0.000 0.866 90 D CB 0.101 41.042 40.800 0.236 0.000 0.913 90 D HN -0.128 nan 8.370 nan 0.000 0.523 91 S N 0.706 116.522 115.700 0.193 0.000 2.488 91 S HA 0.498 4.971 4.470 0.004 0.000 0.278 91 S C 0.326 174.989 174.600 0.104 0.000 1.259 91 S CA -0.277 58.023 58.200 0.167 0.000 1.061 91 S CB 0.957 64.237 63.200 0.133 0.000 0.910 91 S HN 0.378 nan 8.310 nan 0.000 0.491 92 A N 2.734 125.595 122.820 0.070 0.000 2.410 92 A HA 0.590 4.913 4.320 0.004 0.000 0.300 92 A C -1.217 176.266 177.584 -0.169 0.000 1.077 92 A CA -0.833 51.133 52.037 -0.118 0.000 0.610 92 A CB 0.369 19.171 19.000 -0.330 0.000 1.371 92 A HN 0.888 nan 8.150 nan 0.000 0.510 93 V N -0.846 118.908 119.914 -0.266 0.000 2.350 93 V HA 0.665 4.788 4.120 0.004 0.000 0.276 93 V C -0.975 174.846 176.094 -0.454 0.000 1.028 93 V CA -0.498 61.628 62.300 -0.291 0.000 0.860 93 V CB -0.052 31.584 31.823 -0.312 0.000 0.990 93 V HN 0.636 nan 8.190 nan 0.000 0.453 94 Y N 4.157 124.362 120.300 -0.158 0.000 2.320 94 Y HA 0.694 5.247 4.550 0.006 0.000 0.334 94 Y C -0.132 175.711 175.900 -0.095 0.000 1.055 94 Y CA -0.262 57.824 58.100 -0.024 0.000 1.143 94 Y CB 1.355 39.899 38.460 0.140 0.000 1.193 94 Y HN 0.621 nan 8.280 nan 0.000 0.477 95 Y N 1.141 121.631 120.300 0.318 0.000 2.621 95 Y HA 0.616 5.168 4.550 0.003 0.000 0.334 95 Y C -0.102 175.791 175.900 -0.012 0.000 1.074 95 Y CA -1.496 56.737 58.100 0.221 0.000 1.149 95 Y CB 1.615 40.304 38.460 0.381 0.000 1.302 95 Y HN 0.692 nan 8.280 nan 0.000 0.501 96 c N 0.085 118.683 118.600 -0.003 0.000 2.482 96 c HA 0.906 5.479 4.570 0.004 0.000 0.317 96 c C -0.507 173.435 174.090 -0.247 0.000 1.197 96 c CA -0.320 55.693 56.329 -0.528 0.000 1.432 96 c CB 0.713 42.654 42.510 -0.948 0.000 2.062 96 c HN 0.905 nan 8.230 nan 0.000 0.471 97 T N 2.056 116.361 114.554 -0.415 0.000 2.868 97 T HA 0.561 4.914 4.350 0.004 0.000 0.306 97 T C 0.105 174.562 174.700 -0.406 0.000 1.224 97 T CA -0.409 61.331 62.100 -0.600 0.000 1.012 97 T CB 1.831 69.843 68.868 -1.426 0.000 1.221 97 T HN 0.863 nan 8.240 nan 0.000 0.499 98 R N 0.510 120.766 120.500 -0.408 0.000 2.509 98 R HA 0.331 4.673 4.340 0.004 0.000 0.297 98 R C 0.716 176.853 176.300 -0.271 0.000 0.951 98 R CA 0.043 55.971 56.100 -0.287 0.000 1.103 98 R CB 0.094 30.202 30.300 -0.321 0.000 1.283 98 R HN 0.787 nan 8.270 nan 0.000 0.534 99 K N -0.961 119.196 120.400 -0.404 0.000 2.925 99 K HA -0.170 4.153 4.320 0.004 0.000 0.386 99 K C 0.583 176.969 176.600 -0.357 0.000 0.550 99 K CA 1.803 57.883 56.287 -0.344 0.000 1.700 99 K CB -1.237 31.163 32.500 -0.166 0.000 0.970 99 K HN 0.302 nan 8.250 nan 0.000 0.445 100 D N -0.577 119.573 120.400 -0.416 0.000 2.369 100 D HA 0.030 4.673 4.640 0.004 0.000 0.231 100 D C 0.191 176.160 176.300 -0.552 0.000 0.967 100 D CA 1.002 54.702 54.000 -0.500 0.000 0.905 100 D CB -0.140 40.262 40.800 -0.664 0.000 1.044 100 D HN 0.250 nan 8.370 nan 0.000 0.487 101 Y N -0.556 119.620 120.300 -0.207 0.000 2.341 101 Y HA 0.463 5.015 4.550 0.004 0.000 0.337 101 Y C -0.436 175.367 175.900 -0.163 0.000 1.014 101 Y CA -1.449 56.591 58.100 -0.100 0.000 1.111 101 Y CB 0.957 39.374 38.460 -0.072 0.000 1.194 101 Y HN -0.142 nan 8.280 nan 0.000 0.462 102 W N 1.253 122.601 121.300 0.081 0.000 2.512 102 W HA 0.653 5.316 4.660 0.005 0.000 0.335 102 W C 0.689 177.230 176.519 0.037 0.000 1.088 102 W CA -0.726 56.620 57.345 0.002 0.000 1.236 102 W CB 1.230 30.633 29.460 -0.095 0.000 1.307 102 W HN 0.735 nan 8.180 nan 0.000 0.567 103 G N 0.768 109.728 108.800 0.267 0.000 2.631 103 G HA2 0.153 4.116 3.960 0.004 0.000 0.271 103 G HA3 0.153 4.116 3.960 0.004 0.000 0.271 103 G C 0.189 175.281 174.900 0.319 0.000 1.302 103 G CA -0.333 44.893 45.100 0.210 0.000 1.002 103 G HN 0.623 nan 8.290 nan 0.000 0.519 104 Q N -0.915 119.026 119.800 0.235 0.000 2.398 104 Q HA 0.410 4.753 4.340 0.004 0.000 0.204 104 Q C 1.063 177.211 176.000 0.247 0.000 0.932 104 Q CA 0.447 56.383 55.803 0.222 0.000 0.916 104 Q CB 0.361 29.164 28.738 0.109 0.000 1.024 104 Q HN 1.228 nan 8.270 nan 0.000 0.504 105 G N 0.371 109.271 108.800 0.165 0.000 2.675 105 G HA2 -0.041 3.922 3.960 0.004 0.000 0.686 105 G HA3 -0.041 3.922 3.960 0.004 0.000 0.686 105 G C -0.718 174.131 174.900 -0.085 0.000 1.215 105 G CA -0.405 44.547 45.100 -0.246 0.000 0.777 105 G HN 0.271 nan 8.290 nan 0.000 0.638 106 T N 0.035 114.555 114.554 -0.058 0.000 2.879 106 T HA 0.612 4.964 4.350 0.004 0.000 0.290 106 T C -0.323 174.408 174.700 0.051 0.000 0.993 106 T CA -0.455 61.665 62.100 0.033 0.000 0.975 106 T CB 1.363 70.291 68.868 0.101 0.000 0.981 106 T HN 1.658 nan 8.240 nan 0.000 0.439 107 L N 5.990 127.232 121.223 0.032 0.000 2.290 107 L HA 0.729 5.072 4.340 0.004 0.000 0.284 107 L C -0.849 176.082 176.870 0.101 0.000 1.078 107 L CA -0.080 54.788 54.840 0.046 0.000 0.815 107 L CB 0.949 43.014 42.059 0.011 0.000 1.162 107 L HN 0.585 nan 8.230 nan 0.000 0.435 108 V N 4.078 124.091 119.914 0.165 0.000 2.555 108 V HA 0.565 4.687 4.120 0.004 0.000 0.302 108 V C -0.044 176.141 176.094 0.151 0.000 1.038 108 V CA -0.503 61.896 62.300 0.165 0.000 0.887 108 V CB 1.965 33.914 31.823 0.210 0.000 0.991 108 V HN 0.816 nan 8.190 nan 0.000 0.434 109 T N 3.648 118.281 114.554 0.131 0.000 2.840 109 T HA 0.516 4.868 4.350 0.004 0.000 0.287 109 T C -0.749 174.046 174.700 0.158 0.000 0.991 109 T CA -0.263 61.928 62.100 0.153 0.000 0.964 109 T CB 1.446 70.407 68.868 0.156 0.000 0.954 109 T HN 0.348 nan 8.240 nan 0.000 0.438 110 V N 3.835 123.840 119.914 0.152 0.000 2.347 110 V HA 0.813 4.935 4.120 0.004 0.000 0.280 110 V C 0.000 176.165 176.094 0.119 0.000 1.021 110 V CA -0.472 61.903 62.300 0.124 0.000 0.847 110 V CB 1.276 33.159 31.823 0.101 0.000 0.990 110 V HN 0.907 nan 8.190 nan 0.000 0.444 111 S N 3.785 119.557 115.700 0.120 0.000 2.547 111 S HA 0.715 5.187 4.470 0.004 0.000 0.270 111 S C 0.485 175.083 174.600 -0.004 0.000 1.150 111 S CA 0.198 58.424 58.200 0.044 0.000 0.850 111 S CB 2.129 65.370 63.200 0.068 0.000 1.118 111 S HN 0.933 nan 8.310 nan 0.000 0.461 112 A N 2.163 124.927 122.820 -0.092 0.000 2.081 112 A HA 0.667 4.990 4.320 0.004 0.000 0.214 112 A C 1.321 178.830 177.584 -0.126 0.000 1.158 112 A CA 0.758 52.748 52.037 -0.079 0.000 0.724 112 A CB -1.016 17.938 19.000 -0.077 0.000 0.826 112 A HN 1.606 nan 8.150 nan 0.000 0.463 113 A N 0.397 123.027 122.820 -0.317 0.000 2.540 113 A HA 0.368 4.690 4.320 0.004 0.000 0.239 113 A C 0.460 177.968 177.584 -0.128 0.000 1.061 113 A CA 0.212 51.994 52.037 -0.425 0.000 0.758 113 A CB -0.032 18.307 19.000 -1.102 0.000 0.991 113 A HN 0.493 nan 8.150 nan 0.000 0.502 114 K N 0.423 120.825 120.400 0.003 0.000 2.179 114 K HA 0.393 4.716 4.320 0.004 0.000 0.238 114 K C 0.190 176.963 176.600 0.289 0.000 1.033 114 K CA -0.324 56.050 56.287 0.145 0.000 0.926 114 K CB 0.617 33.167 32.500 0.083 0.000 1.151 114 K HN 0.693 nan 8.250 nan 0.000 0.492 115 T N 1.503 116.214 114.554 0.262 0.000 2.934 115 T HA 0.061 4.414 4.350 0.004 0.000 0.306 115 T C -0.598 174.257 174.700 0.258 0.000 1.042 115 T CA 0.396 62.667 62.100 0.285 0.000 1.145 115 T CB 0.256 69.237 68.868 0.189 0.000 0.982 115 T HN 0.460 nan 8.240 nan 0.000 0.544 116 T N 2.512 117.255 114.554 0.316 0.000 3.170 116 T HA 0.562 4.914 4.350 0.004 0.000 0.315 116 T C -0.008 174.773 174.700 0.135 0.000 0.967 116 T CA -0.724 61.494 62.100 0.198 0.000 1.024 116 T CB 1.235 70.201 68.868 0.164 0.000 1.018 116 T HN 0.787 nan 8.240 nan 0.000 0.449 117 A N 5.309 128.169 122.820 0.067 0.000 2.407 117 A HA 0.673 4.996 4.320 0.004 0.000 0.248 117 A C -2.006 175.508 177.584 -0.116 0.000 1.082 117 A CA -1.098 50.898 52.037 -0.068 0.000 0.785 117 A CB -0.259 18.748 19.000 0.011 0.000 1.020 117 A HN 0.510 nan 8.150 nan 0.000 0.489 118 P HA 0.197 nan 4.420 nan 0.000 0.273 118 P C -0.501 176.711 177.300 -0.148 0.000 1.250 118 P CA -0.240 62.776 63.100 -0.139 0.000 0.793 118 P CB 0.563 32.105 31.700 -0.262 0.000 1.011 119 S N -0.094 115.496 115.700 -0.183 0.000 2.566 119 S HA 0.335 4.808 4.470 0.004 0.000 0.324 119 S C -0.238 174.014 174.600 -0.581 0.000 1.081 119 S CA -0.610 57.370 58.200 -0.366 0.000 1.105 119 S CB 0.441 63.434 63.200 -0.345 0.000 0.981 119 S HN 0.131 nan 8.310 nan 0.000 0.464 120 V N 4.949 124.564 119.914 -0.499 0.000 2.432 120 V HA 0.406 4.528 4.120 0.004 0.000 0.275 120 V C -1.029 174.778 176.094 -0.478 0.000 1.043 120 V CA -0.411 61.649 62.300 -0.399 0.000 0.925 120 V CB 0.108 31.789 31.823 -0.238 0.000 0.985 120 V HN 0.717 nan 8.190 nan 0.000 0.466 121 Y N 5.596 125.893 120.300 -0.004 0.000 2.446 121 Y HA 0.599 5.151 4.550 0.003 0.000 0.345 121 Y C -2.409 173.503 175.900 0.020 0.000 0.984 121 Y CA -3.202 54.906 58.100 0.013 0.000 1.058 121 Y CB 1.976 40.451 38.460 0.024 0.000 1.220 121 Y HN 0.447 nan 8.280 nan 0.000 0.455 122 P HA 0.408 nan 4.420 nan 0.000 0.288 122 P C -1.080 176.307 177.300 0.145 0.000 1.267 122 P CA -0.438 62.750 63.100 0.146 0.000 0.815 122 P CB 1.203 32.983 31.700 0.134 0.000 0.989 123 L N 2.824 124.125 121.223 0.131 0.000 2.366 123 L HA 0.432 4.774 4.340 0.004 0.000 0.266 123 L C -0.313 176.571 176.870 0.023 0.000 1.010 123 L CA -0.952 53.940 54.840 0.087 0.000 0.879 123 L CB 1.380 43.495 42.059 0.094 0.000 1.228 123 L HN 0.051 nan 8.230 nan 0.000 0.439 124 V N 2.853 122.782 119.914 0.025 0.000 2.716 124 V HA 0.458 4.581 4.120 0.004 0.000 0.304 124 V C -1.747 174.354 176.094 0.011 0.000 1.053 124 V CA -1.560 60.730 62.300 -0.016 0.000 0.984 124 V CB 1.373 33.283 31.823 0.146 0.000 1.021 124 V HN 0.520 nan 8.190 nan 0.000 0.467 125 P HA 0.185 nan 4.420 nan 0.000 0.275 125 P C -0.649 176.698 177.300 0.079 0.000 1.270 125 P CA -0.267 62.858 63.100 0.041 0.000 0.791 125 P CB 0.162 31.899 31.700 0.061 0.000 1.089 126 V N -0.828 119.123 119.914 0.062 0.000 2.775 126 V HA -0.005 4.117 4.120 0.004 0.000 0.299 126 V C 1.750 177.886 176.094 0.070 0.000 1.062 126 V CA -0.379 61.955 62.300 0.058 0.000 1.063 126 V CB -0.305 31.541 31.823 0.038 0.000 0.994 126 V HN 0.730 nan 8.190 nan 0.000 0.483 127 C N 2.867 122.205 119.300 0.062 0.000 2.353 127 C HA -0.090 4.373 4.460 0.004 0.000 0.272 127 C C 1.761 176.780 174.990 0.049 0.000 1.165 127 C CA 1.418 60.471 59.018 0.057 0.000 1.786 127 C CB -1.431 26.333 27.740 0.040 0.000 2.071 127 C HN 1.130 nan 8.230 nan 0.000 0.451 128 G N -1.929 106.895 108.800 0.039 0.000 2.522 128 G HA2 0.437 4.400 3.960 0.004 0.000 0.304 128 G HA3 0.437 4.400 3.960 0.004 0.000 0.304 128 G C 1.058 175.979 174.900 0.036 0.000 1.210 128 G CA 0.246 45.364 45.100 0.031 0.000 0.960 128 G HN 0.715 nan 8.290 nan 0.000 0.497 129 G N -0.530 108.287 108.800 0.029 0.000 5.702 129 G HA2 -0.353 3.610 3.960 0.004 0.000 0.226 129 G HA3 -0.353 3.610 3.960 0.004 0.000 0.226 129 G C 1.257 176.179 174.900 0.037 0.000 0.994 129 G CA 1.888 47.005 45.100 0.029 0.000 0.490 129 G HN 1.583 nan 8.290 nan 0.000 0.943 130 T N -0.392 114.190 114.554 0.046 0.000 4.729 130 T HA 0.408 4.761 4.350 0.004 0.000 0.219 130 T C 0.243 174.983 174.700 0.067 0.000 0.849 130 T CA 0.429 62.559 62.100 0.050 0.000 0.968 130 T CB -0.536 68.362 68.868 0.050 0.000 1.436 130 T HN 0.421 nan 8.240 nan 0.000 1.056 131 T N -0.087 114.501 114.554 0.058 0.000 3.089 131 T HA 0.631 4.984 4.350 0.004 0.000 0.340 131 T C 0.605 175.333 174.700 0.045 0.000 1.008 131 T CA -0.851 61.289 62.100 0.067 0.000 1.096 131 T CB 1.006 69.922 68.868 0.080 0.000 1.024 131 T HN 0.511 nan 8.240 nan 0.000 0.477 132 G N 1.080 109.904 108.800 0.039 0.000 2.543 132 G HA2 0.459 4.421 3.960 0.004 0.000 0.267 132 G HA3 0.459 4.421 3.960 0.004 0.000 0.267 132 G C 0.976 175.893 174.900 0.029 0.000 1.406 132 G CA -0.711 44.405 45.100 0.028 0.000 1.048 132 G HN 0.526 nan 8.290 nan 0.000 0.548 133 S N -0.732 114.981 115.700 0.021 0.000 2.442 133 S HA 0.075 4.548 4.470 0.004 0.000 0.236 133 S C 0.947 175.559 174.600 0.021 0.000 1.007 133 S CA 0.712 58.924 58.200 0.020 0.000 0.965 133 S CB -0.047 63.161 63.200 0.013 0.000 0.773 133 S HN 0.347 nan 8.310 nan 0.000 0.504 134 S N 0.394 116.105 115.700 0.019 0.000 2.568 134 S HA 0.664 5.137 4.470 0.004 0.000 0.293 134 S C -0.554 174.056 174.600 0.017 0.000 1.089 134 S CA -0.866 57.343 58.200 0.013 0.000 0.945 134 S CB 2.183 65.380 63.200 -0.005 0.000 1.077 134 S HN 0.252 nan 8.310 nan 0.000 0.485 135 V N -0.046 119.874 119.914 0.011 0.000 2.680 135 V HA 0.830 4.953 4.120 0.004 0.000 0.309 135 V C -0.475 175.556 176.094 -0.104 0.000 1.052 135 V CA -0.466 61.827 62.300 -0.012 0.000 0.908 135 V CB 1.562 33.416 31.823 0.050 0.000 1.001 135 V HN 0.722 nan 8.190 nan 0.000 0.431 136 T N 6.035 120.516 114.554 -0.123 0.000 2.794 136 T HA 0.708 5.061 4.350 0.004 0.000 0.280 136 T C -0.243 174.310 174.700 -0.247 0.000 0.987 136 T CA -0.274 61.725 62.100 -0.168 0.000 0.993 136 T CB 1.103 69.919 68.868 -0.085 0.000 0.939 136 T HN 0.648 nan 8.240 nan 0.000 0.449 137 L N 1.576 122.591 121.223 -0.347 0.000 2.298 137 L HA 0.944 5.287 4.340 0.004 0.000 0.268 137 L C 0.708 177.476 176.870 -0.170 0.000 1.010 137 L CA -0.952 53.662 54.840 -0.377 0.000 0.812 137 L CB 1.869 43.576 42.059 -0.586 0.000 1.331 137 L HN 0.786 nan 8.230 nan 0.000 0.450 138 G N -1.044 107.781 108.800 0.042 0.000 2.682 138 G HA2 0.557 4.520 3.960 0.004 0.000 0.290 138 G HA3 0.557 4.520 3.960 0.004 0.000 0.290 138 G C -2.285 172.866 174.900 0.418 0.000 1.425 138 G CA -0.346 44.908 45.100 0.258 0.000 0.807 138 G HN 0.648 nan 8.290 nan 0.000 0.482 139 c N 0.083 118.896 118.600 0.355 0.000 2.931 139 c HA 0.717 5.290 4.570 0.004 0.000 0.370 139 c C -1.592 172.582 174.090 0.139 0.000 1.071 139 c CA -0.629 55.801 56.329 0.168 0.000 1.266 139 c CB 0.463 42.928 42.510 -0.075 0.000 1.691 139 c HN 0.843 nan 8.230 nan 0.000 0.511 140 L N 6.121 127.413 121.223 0.116 0.000 2.343 140 L HA 0.723 5.066 4.340 0.004 0.000 0.278 140 L C -0.689 176.210 176.870 0.049 0.000 0.996 140 L CA -0.110 54.811 54.840 0.136 0.000 0.831 140 L CB 1.804 44.001 42.059 0.230 0.000 1.232 140 L HN 0.545 nan 8.230 nan 0.000 0.413 141 V N 5.571 125.513 119.914 0.047 0.000 2.294 141 V HA 0.442 4.565 4.120 0.004 0.000 0.272 141 V C 0.002 176.177 176.094 0.134 0.000 1.027 141 V CA -0.590 61.706 62.300 -0.007 0.000 0.823 141 V CB 0.979 32.756 31.823 -0.077 0.000 1.030 141 V HN 0.694 nan 8.190 nan 0.000 0.457 142 K N 3.111 123.568 120.400 0.095 0.000 2.267 142 K HA 0.668 4.991 4.320 0.004 0.000 0.246 142 K C 0.723 177.414 176.600 0.152 0.000 0.954 142 K CA 0.123 56.508 56.287 0.165 0.000 0.824 142 K CB 1.844 34.447 32.500 0.170 0.000 1.167 142 K HN 0.810 nan 8.250 nan 0.000 0.431 143 G N 2.427 111.310 108.800 0.138 0.000 2.182 143 G HA2 -0.262 3.701 3.960 0.004 0.000 0.248 143 G HA3 -0.262 3.701 3.960 0.004 0.000 0.248 143 G C -0.638 174.344 174.900 0.136 0.000 1.042 143 G CA 0.883 46.035 45.100 0.087 0.000 0.775 143 G HN 0.624 nan 8.290 nan 0.000 0.501 144 Y N -2.101 118.238 120.300 0.065 0.000 2.519 144 Y HA 0.892 5.445 4.550 0.006 0.000 0.324 144 Y C -0.331 175.792 175.900 0.371 0.000 1.214 144 Y CA -3.495 54.633 58.100 0.047 0.000 1.260 144 Y CB 1.168 39.491 38.460 -0.228 0.000 1.311 144 Y HN 0.439 nan 8.280 nan 0.000 0.505 145 F N 2.328 122.467 119.950 0.316 0.000 2.656 145 F HA 0.483 5.012 4.527 0.004 0.000 0.326 145 F C -3.029 173.024 175.800 0.421 0.000 1.109 145 F CA -1.938 56.262 58.000 0.335 0.000 1.086 145 F CB 1.864 40.953 39.000 0.148 0.000 1.324 145 F HN 0.484 nan 8.300 nan 0.000 0.511 146 P HA 0.258 nan 4.420 nan 0.000 0.332 146 P C 0.220 177.470 177.300 -0.084 0.000 1.298 146 P CA 0.105 62.764 63.100 -0.735 0.000 0.755 146 P CB 1.239 32.406 31.700 -0.888 0.000 1.465 147 E N -0.230 119.795 120.200 -0.292 0.000 2.045 147 E HA -0.107 4.246 4.350 0.004 0.000 0.212 147 E C -1.046 175.550 176.600 -0.007 0.000 1.039 147 E CA 1.748 57.936 56.400 -0.353 0.000 0.860 147 E CB -2.213 27.247 29.700 -0.402 0.000 0.776 147 E HN 0.525 nan 8.360 nan 0.000 0.467 148 P HA 0.064 nan 4.420 nan 0.000 0.268 148 P C -0.628 176.687 177.300 0.024 0.000 1.204 148 P CA 0.356 63.446 63.100 -0.017 0.000 0.768 148 P CB 1.192 32.853 31.700 -0.064 0.000 0.842 149 V N 3.232 123.127 119.914 -0.032 0.000 2.808 149 V HA 0.304 4.427 4.120 0.004 0.000 0.308 149 V C -0.263 175.763 176.094 -0.114 0.000 1.099 149 V CA -0.403 61.815 62.300 -0.136 0.000 0.920 149 V CB 2.659 34.218 31.823 -0.439 0.000 1.014 149 V HN 0.589 nan 8.190 nan 0.000 0.425 150 T N 6.247 120.733 114.554 -0.112 0.000 2.795 150 T HA 0.595 4.948 4.350 0.004 0.000 0.282 150 T C -0.779 173.843 174.700 -0.130 0.000 0.980 150 T CA -0.451 61.590 62.100 -0.098 0.000 1.012 150 T CB 1.366 70.187 68.868 -0.078 0.000 0.936 150 T HN 0.316 nan 8.240 nan 0.000 0.457 151 L N 3.352 124.501 121.223 -0.123 0.000 2.372 151 L HA 0.704 5.047 4.340 0.004 0.000 0.274 151 L C -0.500 176.279 176.870 -0.152 0.000 0.988 151 L CA -0.107 54.629 54.840 -0.174 0.000 0.833 151 L CB 1.354 43.320 42.059 -0.155 0.000 1.236 151 L HN 0.849 nan 8.230 nan 0.000 0.410 152 T N 3.620 118.048 114.554 -0.211 0.000 2.903 152 T HA 0.581 4.933 4.350 0.004 0.000 0.299 152 T C -1.809 172.761 174.700 -0.216 0.000 1.093 152 T CA -0.254 61.772 62.100 -0.122 0.000 1.002 152 T CB 0.861 69.700 68.868 -0.048 0.000 1.127 152 T HN 0.480 nan 8.240 nan 0.000 0.488 153 W N 3.303 124.583 121.300 -0.034 0.000 2.376 153 W HA 0.443 5.105 4.660 0.003 0.000 0.312 153 W C 0.533 177.041 176.519 -0.019 0.000 1.060 153 W CA -0.379 56.949 57.345 -0.028 0.000 1.221 153 W CB 0.614 30.052 29.460 -0.037 0.000 1.281 153 W HN 0.821 nan 8.180 nan 0.000 0.456 154 N N 1.756 120.571 118.700 0.192 0.000 2.727 154 N HA -0.242 4.501 4.740 0.004 0.000 0.249 154 N C 0.244 175.797 175.510 0.073 0.000 1.048 154 N CA 1.522 54.645 53.050 0.122 0.000 0.714 154 N CB -1.775 36.793 38.487 0.135 0.000 0.959 154 N HN 0.547 nan 8.380 nan 0.000 0.544 155 S N -3.037 112.687 115.700 0.040 0.000 3.245 155 S HA -0.041 4.432 4.470 0.004 0.000 0.306 155 S C 1.627 176.243 174.600 0.027 0.000 0.878 155 S CA 1.430 59.640 58.200 0.017 0.000 1.354 155 S CB -1.538 61.663 63.200 0.001 0.000 0.969 155 S HN 1.897 nan 8.310 nan 0.000 0.493 156 G N 1.443 110.268 108.800 0.041 0.000 2.383 156 G HA2 -0.368 3.594 3.960 0.004 0.000 0.229 156 G HA3 -0.368 3.594 3.960 0.004 0.000 0.229 156 G C 1.168 176.089 174.900 0.034 0.000 1.089 156 G CA 0.588 45.707 45.100 0.032 0.000 0.640 156 G HN 1.836 nan 8.290 nan 0.000 0.510 157 S N 0.344 116.068 115.700 0.039 0.000 2.399 157 S HA 0.179 4.652 4.470 0.004 0.000 0.231 157 S C 1.153 175.771 174.600 0.029 0.000 1.022 157 S CA 0.998 59.217 58.200 0.031 0.000 0.983 157 S CB -0.013 63.207 63.200 0.034 0.000 0.803 157 S HN 0.555 nan 8.310 nan 0.000 0.480 158 L N 2.399 123.653 121.223 0.051 0.000 2.257 158 L HA 0.334 4.676 4.340 0.004 0.000 0.290 158 L C 0.513 177.396 176.870 0.021 0.000 1.044 158 L CA -0.357 54.498 54.840 0.025 0.000 0.810 158 L CB 1.387 43.465 42.059 0.032 0.000 1.193 158 L HN 0.295 nan 8.230 nan 0.000 0.425 159 S N -0.779 114.907 115.700 -0.023 0.000 2.648 159 S HA 0.039 4.512 4.470 0.004 0.000 0.270 159 S C 0.616 175.165 174.600 -0.085 0.000 1.082 159 S CA -0.327 57.852 58.200 -0.034 0.000 1.116 159 S CB 0.602 63.791 63.200 -0.020 0.000 1.040 159 S HN 0.399 nan 8.310 nan 0.000 0.572 160 S N 1.460 117.106 115.700 -0.090 0.000 2.464 160 S HA 0.567 5.039 4.470 0.004 0.000 0.313 160 S C 0.742 175.252 174.600 -0.151 0.000 1.078 160 S CA 0.442 58.578 58.200 -0.108 0.000 1.096 160 S CB -0.187 62.970 63.200 -0.071 0.000 1.032 160 S HN 1.136 nan 8.310 nan 0.000 0.498 161 G N 2.830 111.495 108.800 -0.225 0.000 2.200 161 G HA2 -0.142 3.821 3.960 0.004 0.000 0.145 161 G HA3 -0.142 3.821 3.960 0.004 0.000 0.145 161 G C -0.263 174.397 174.900 -0.399 0.000 1.021 161 G CA -0.186 44.748 45.100 -0.277 0.000 0.720 161 G HN 0.702 nan 8.290 nan 0.000 0.494 162 V N 0.634 120.309 119.914 -0.398 0.000 2.539 162 V HA 0.738 4.860 4.120 0.004 0.000 0.292 162 V C -0.020 175.764 176.094 -0.517 0.000 1.045 162 V CA -0.503 61.584 62.300 -0.356 0.000 0.945 162 V CB 1.555 33.299 31.823 -0.131 0.000 0.993 162 V HN 0.390 nan 8.190 nan 0.000 0.464 163 H N 0.925 119.907 119.070 -0.146 0.000 3.240 163 H HA 0.452 5.011 4.556 0.006 0.000 0.326 163 H C -0.532 174.518 175.328 -0.463 0.000 1.015 163 H CA -0.429 55.420 56.048 -0.331 0.000 1.504 163 H CB 1.492 31.025 29.762 -0.383 0.000 1.754 163 H HN 0.710 nan 8.280 nan 0.000 0.505 164 T N 2.669 117.041 114.554 -0.303 0.000 2.945 164 T HA 0.480 4.833 4.350 0.004 0.000 0.286 164 T C -0.499 173.933 174.700 -0.447 0.000 1.025 164 T CA -0.642 61.328 62.100 -0.216 0.000 1.039 164 T CB 1.108 69.961 68.868 -0.024 0.000 1.068 164 T HN 0.165 nan 8.240 nan 0.000 0.497 165 F N 0.914 120.927 119.950 0.106 0.000 2.532 165 F HA 0.467 4.997 4.527 0.006 0.000 0.321 165 F C -2.197 173.649 175.800 0.077 0.000 1.089 165 F CA -2.697 55.352 58.000 0.081 0.000 0.926 165 F CB 0.840 39.883 39.000 0.073 0.000 1.168 165 F HN 0.300 nan 8.300 nan 0.000 0.459 166 P HA 0.047 nan 4.420 nan 0.000 0.260 166 P C -0.692 176.712 177.300 0.174 0.000 1.172 166 P CA -0.004 63.187 63.100 0.152 0.000 0.760 166 P CB 0.222 31.998 31.700 0.127 0.000 0.773 167 A N 4.594 127.507 122.820 0.155 0.000 2.524 167 A HA 0.151 4.473 4.320 0.004 0.000 0.250 167 A C 0.632 178.332 177.584 0.194 0.000 1.078 167 A CA -0.111 52.041 52.037 0.191 0.000 0.761 167 A CB -0.443 18.667 19.000 0.183 0.000 1.012 167 A HN 0.523 nan 8.150 nan 0.000 0.500 168 L N 1.285 122.617 121.223 0.182 0.000 2.671 168 L HA 0.509 4.852 4.340 0.004 0.000 0.188 168 L C 0.218 177.198 176.870 0.183 0.000 1.165 168 L CA -0.367 54.558 54.840 0.143 0.000 0.926 168 L CB 0.153 42.261 42.059 0.082 0.000 1.664 168 L HN 0.716 nan 8.230 nan 0.000 0.512 169 L N -0.349 120.907 121.223 0.056 0.000 2.455 169 L HA 0.357 4.700 4.340 0.004 0.000 0.264 169 L C -1.234 175.577 176.870 -0.099 0.000 0.968 169 L CA -0.192 54.587 54.840 -0.101 0.000 0.827 169 L CB 1.825 43.806 42.059 -0.129 0.000 1.317 169 L HN 0.476 nan 8.230 nan 0.000 0.407 170 Q N 3.102 122.815 119.800 -0.145 0.000 3.021 170 Q HA 0.332 4.674 4.340 0.004 0.000 0.234 170 Q C -0.500 175.429 176.000 -0.119 0.000 0.930 170 Q CA -0.219 55.527 55.803 -0.095 0.000 0.714 170 Q CB 1.505 30.213 28.738 -0.051 0.000 1.325 170 Q HN 0.855 nan 8.270 nan 0.000 0.473 171 S N 0.492 116.118 115.700 -0.123 0.000 3.576 171 S HA -0.191 4.281 4.470 0.004 0.000 0.294 171 S C 0.730 175.214 174.600 -0.192 0.000 1.224 171 S CA 0.685 58.808 58.200 -0.127 0.000 0.866 171 S CB -1.475 61.668 63.200 -0.096 0.000 1.017 171 S HN 1.172 nan 8.310 nan 0.000 0.597 172 G N -0.293 108.354 108.800 -0.254 0.000 2.143 172 G HA2 -0.275 3.688 3.960 0.004 0.000 0.248 172 G HA3 -0.275 3.688 3.960 0.004 0.000 0.248 172 G C -0.193 174.418 174.900 -0.481 0.000 0.991 172 G CA 0.492 45.367 45.100 -0.374 0.000 0.689 172 G HN 0.756 nan 8.290 nan 0.000 0.522 173 L N -0.812 120.174 121.223 -0.396 0.000 2.381 173 L HA 0.607 4.950 4.340 0.004 0.000 0.268 173 L C 0.034 176.659 176.870 -0.408 0.000 0.997 173 L CA -1.452 53.195 54.840 -0.323 0.000 0.818 173 L CB 1.503 43.471 42.059 -0.151 0.000 1.310 173 L HN 0.054 nan 8.230 nan 0.000 0.416 174 Y N 0.470 120.589 120.300 -0.301 0.000 2.307 174 Y HA 0.393 4.945 4.550 0.004 0.000 0.324 174 Y C 0.569 176.318 175.900 -0.252 0.000 1.238 174 Y CA -0.092 57.736 58.100 -0.454 0.000 1.280 174 Y CB 1.553 39.405 38.460 -1.014 0.000 1.248 174 Y HN 0.371 nan 8.280 nan 0.000 0.508 175 T N 4.383 119.013 114.554 0.127 0.000 2.881 175 T HA 0.610 4.963 4.350 0.004 0.000 0.290 175 T C -1.533 173.321 174.700 0.256 0.000 1.000 175 T CA -0.691 61.528 62.100 0.197 0.000 0.978 175 T CB 0.865 69.803 68.868 0.117 0.000 0.997 175 T HN 0.562 nan 8.240 nan 0.000 0.443 176 L N 2.003 123.396 121.223 0.283 0.000 2.472 176 L HA 0.805 5.148 4.340 0.004 0.000 0.260 176 L C -1.132 175.866 176.870 0.213 0.000 0.963 176 L CA -0.335 54.660 54.840 0.259 0.000 0.829 176 L CB 2.053 44.289 42.059 0.296 0.000 1.348 176 L HN 0.661 nan 8.230 nan 0.000 0.408 177 S N 1.753 117.610 115.700 0.261 0.000 2.600 177 S HA 0.812 5.284 4.470 0.004 0.000 0.300 177 S C -1.130 173.741 174.600 0.451 0.000 1.087 177 S CA -0.640 57.736 58.200 0.294 0.000 0.965 177 S CB 1.906 65.240 63.200 0.223 0.000 1.089 177 S HN 0.653 nan 8.310 nan 0.000 0.496 178 S N 1.017 116.976 115.700 0.433 0.000 2.533 178 S HA 0.714 5.187 4.470 0.004 0.000 0.271 178 S C -0.966 173.956 174.600 0.536 0.000 1.143 178 S CA -0.528 57.951 58.200 0.465 0.000 0.891 178 S CB 1.246 64.693 63.200 0.412 0.000 1.105 178 S HN 0.940 nan 8.310 nan 0.000 0.468 179 S N 2.471 118.408 115.700 0.396 0.000 2.638 179 S HA 0.912 5.384 4.470 0.004 0.000 0.302 179 S C -1.130 173.348 174.600 -0.204 0.000 1.096 179 S CA -0.693 57.607 58.200 0.167 0.000 0.953 179 S CB 1.669 65.015 63.200 0.245 0.000 1.107 179 S HN 1.264 nan 8.310 nan 0.000 0.503 180 V N 1.205 120.841 119.914 -0.463 0.000 2.777 180 V HA 0.658 4.780 4.120 0.004 0.000 0.306 180 V C -1.253 174.586 176.094 -0.426 0.000 1.112 180 V CA -0.133 61.756 62.300 -0.685 0.000 0.917 180 V CB 2.328 33.310 31.823 -1.403 0.000 1.018 180 V HN 1.150 nan 8.190 nan 0.000 0.426 181 T N 5.846 120.216 114.554 -0.306 0.000 2.809 181 T HA 0.701 5.053 4.350 0.004 0.000 0.284 181 T C -0.529 174.073 174.700 -0.164 0.000 0.992 181 T CA -0.307 61.677 62.100 -0.193 0.000 0.957 181 T CB 1.317 70.119 68.868 -0.110 0.000 0.942 181 T HN 0.988 nan 8.240 nan 0.000 0.439 182 V N 0.777 120.613 119.914 -0.130 0.000 3.155 182 V HA 0.782 4.905 4.120 0.004 0.000 0.313 182 V C 0.307 176.391 176.094 -0.017 0.000 1.162 182 V CA -0.938 61.319 62.300 -0.070 0.000 1.048 182 V CB 1.604 33.398 31.823 -0.049 0.000 1.092 182 V HN 0.659 nan 8.190 nan 0.000 0.447 183 T N 0.186 114.744 114.554 0.007 0.000 2.828 183 T HA 0.219 4.572 4.350 0.004 0.000 0.290 183 T C 1.293 176.028 174.700 0.058 0.000 1.019 183 T CA 0.725 62.839 62.100 0.024 0.000 1.031 183 T CB 1.288 70.166 68.868 0.017 0.000 1.001 183 T HN 0.910 nan 8.240 nan 0.000 0.531 184 S N 1.276 117.008 115.700 0.054 0.000 2.423 184 S HA -0.057 4.416 4.470 0.004 0.000 0.231 184 S C 1.755 176.392 174.600 0.061 0.000 1.014 184 S CA 0.671 58.914 58.200 0.071 0.000 0.965 184 S CB -0.193 63.036 63.200 0.048 0.000 0.785 184 S HN 0.577 nan 8.310 nan 0.000 0.495 185 N N 0.571 119.297 118.700 0.043 0.000 2.461 185 N HA 0.066 4.809 4.740 0.004 0.000 0.188 185 N C 1.088 176.622 175.510 0.040 0.000 1.134 185 N CA 0.505 53.573 53.050 0.029 0.000 0.878 185 N CB 0.053 38.550 38.487 0.018 0.000 0.972 185 N HN 0.336 nan 8.380 nan 0.000 0.456 186 T N -1.078 113.520 114.554 0.073 0.000 2.988 186 T HA 0.014 4.366 4.350 0.004 0.000 0.240 186 T C 0.178 174.976 174.700 0.163 0.000 1.014 186 T CA 0.299 62.458 62.100 0.098 0.000 1.155 186 T CB 0.464 69.388 68.868 0.092 0.000 0.872 186 T HN 0.277 nan 8.240 nan 0.000 0.440 187 W N 3.469 124.764 121.300 -0.008 0.000 2.666 187 W HA 0.465 5.128 4.660 0.006 0.000 0.334 187 W C -2.332 174.189 176.519 0.002 0.000 1.051 187 W CA -2.235 55.111 57.345 0.000 0.000 1.224 187 W CB 1.616 31.074 29.460 -0.004 0.000 1.405 187 W HN -0.105 nan 8.180 nan 0.000 0.513 188 P HA 0.021 nan 4.420 nan 0.000 0.258 188 P C 0.936 177.923 177.300 -0.522 0.000 1.416 188 P CA 0.537 62.851 63.100 -1.310 0.000 0.927 188 P CB 0.289 30.982 31.700 -1.679 0.000 1.444 189 S N 0.441 115.995 115.700 -0.243 0.000 2.436 189 S HA -0.171 4.301 4.470 0.004 0.000 0.215 189 S C 1.077 175.634 174.600 -0.072 0.000 1.047 189 S CA 0.659 58.783 58.200 -0.126 0.000 1.086 189 S CB -1.341 61.821 63.200 -0.064 0.000 1.072 189 S HN 0.155 nan 8.310 nan 0.000 0.411 190 Q N 2.015 121.815 119.800 -0.001 0.000 2.454 190 Q HA 0.361 4.704 4.340 0.004 0.000 0.247 190 Q C -0.133 175.928 176.000 0.103 0.000 1.028 190 Q CA 0.263 56.093 55.803 0.045 0.000 0.910 190 Q CB 0.516 29.290 28.738 0.060 0.000 1.276 190 Q HN 0.681 nan 8.270 nan 0.000 0.489 191 T N -0.442 114.179 114.554 0.112 0.000 2.856 191 T HA 0.553 4.906 4.350 0.004 0.000 0.292 191 T C -0.123 174.707 174.700 0.216 0.000 0.980 191 T CA -0.798 61.406 62.100 0.173 0.000 1.091 191 T CB 0.557 69.498 68.868 0.122 0.000 0.936 191 T HN 0.278 nan 8.240 nan 0.000 0.503 192 I N 3.135 123.886 120.570 0.302 0.000 2.362 192 I HA 0.358 4.531 4.170 0.004 0.000 0.289 192 I C 0.207 176.497 176.117 0.289 0.000 0.994 192 I CA -0.587 60.883 61.300 0.282 0.000 1.158 192 I CB 0.977 39.116 38.000 0.232 0.000 1.315 192 I HN 0.734 nan 8.210 nan 0.000 0.451 193 T N 4.122 118.829 114.554 0.254 0.000 2.912 193 T HA 0.282 4.635 4.350 0.004 0.000 0.288 193 T C -0.426 174.270 174.700 -0.005 0.000 1.030 193 T CA -0.433 61.746 62.100 0.132 0.000 1.020 193 T CB 2.256 71.160 68.868 0.060 0.000 1.056 193 T HN 0.680 nan 8.240 nan 0.000 0.480 194 c N 3.736 122.192 118.600 -0.239 0.000 2.225 194 c HA 0.446 5.019 4.570 0.004 0.000 0.323 194 c C -0.026 173.834 174.090 -0.384 0.000 1.164 194 c CA -0.935 55.016 56.329 -0.629 0.000 1.565 194 c CB -2.136 39.949 42.510 -0.708 0.000 2.124 194 c HN 0.869 nan 8.230 nan 0.000 0.461 195 N N 3.497 121.985 118.700 -0.353 0.000 2.408 195 N HA 0.507 5.249 4.740 0.004 0.000 0.257 195 N C -1.003 174.366 175.510 -0.236 0.000 1.064 195 N CA -0.286 52.630 53.050 -0.222 0.000 0.952 195 N CB 1.290 39.690 38.487 -0.145 0.000 1.093 195 N HN 0.421 nan 8.380 nan 0.000 0.490 196 V N 1.296 121.093 119.914 -0.195 0.000 2.531 196 V HA 0.778 4.900 4.120 0.004 0.000 0.301 196 V C -0.470 175.542 176.094 -0.136 0.000 1.034 196 V CA -0.813 61.373 62.300 -0.190 0.000 0.865 196 V CB 1.394 33.086 31.823 -0.217 0.000 0.995 196 V HN 0.748 nan 8.190 nan 0.000 0.424 197 A N 3.070 125.817 122.820 -0.121 0.000 2.371 197 A HA 0.829 5.151 4.320 0.004 0.000 0.311 197 A C -1.116 176.443 177.584 -0.041 0.000 1.068 197 A CA -0.521 51.472 52.037 -0.073 0.000 0.744 197 A CB 1.177 20.136 19.000 -0.069 0.000 1.239 197 A HN 1.098 nan 8.150 nan 0.000 0.435 198 H N 3.469 122.458 119.070 -0.134 0.000 2.917 198 H HA 0.431 4.990 4.556 0.004 0.000 0.279 198 H C -2.517 172.768 175.328 -0.071 0.000 1.211 198 H CA -1.518 54.456 56.048 -0.125 0.000 1.534 198 H CB 1.551 31.228 29.762 -0.142 0.000 1.581 198 H HN 0.336 nan 8.280 nan 0.000 0.510 199 P HA -0.268 nan 4.420 nan 0.000 0.214 199 P C 1.468 178.636 177.300 -0.219 0.000 1.169 199 P CA 2.552 65.552 63.100 -0.167 0.000 0.908 199 P CB 0.038 31.649 31.700 -0.148 0.000 0.791 200 A N 0.272 122.871 122.820 -0.369 0.000 1.883 200 A HA -0.324 3.999 4.320 0.004 0.000 0.222 200 A C 2.401 179.886 177.584 -0.165 0.000 1.339 200 A CA 3.708 55.564 52.037 -0.301 0.000 0.692 200 A CB -1.940 16.816 19.000 -0.406 0.000 0.845 200 A HN 0.394 nan 8.150 nan 0.000 0.467 201 S N -1.114 114.517 115.700 -0.115 0.000 2.603 201 S HA 0.221 4.694 4.470 0.004 0.000 0.220 201 S C 0.466 175.107 174.600 0.067 0.000 0.967 201 S CA 0.902 59.159 58.200 0.095 0.000 0.920 201 S CB -0.831 62.549 63.200 0.299 0.000 0.773 201 S HN 1.310 nan 8.310 nan 0.000 0.529 202 S N 0.690 116.396 115.700 0.010 0.000 3.477 202 S HA -0.112 4.361 4.470 0.004 0.000 0.426 202 S C -0.184 174.432 174.600 0.026 0.000 0.874 202 S CA 0.701 58.903 58.200 0.004 0.000 1.341 202 S CB -2.278 60.920 63.200 -0.003 0.000 0.917 202 S HN 0.734 nan 8.310 nan 0.000 0.607 203 T N 2.709 117.285 114.554 0.038 0.000 2.861 203 T HA 0.622 4.974 4.350 0.004 0.000 0.287 203 T C -0.240 174.454 174.700 -0.010 0.000 1.003 203 T CA -0.758 61.354 62.100 0.020 0.000 0.977 203 T CB 1.890 70.773 68.868 0.026 0.000 0.996 203 T HN 0.358 nan 8.240 nan 0.000 0.448 204 K N 2.337 122.720 120.400 -0.028 0.000 2.668 204 K HA 0.617 4.940 4.320 0.004 0.000 0.246 204 K C -1.727 174.842 176.600 -0.052 0.000 0.976 204 K CA -0.499 55.761 56.287 -0.044 0.000 0.902 204 K CB 1.954 34.432 32.500 -0.036 0.000 1.172 204 K HN 0.332 nan 8.250 nan 0.000 0.452 205 V N 3.363 123.233 119.914 -0.074 0.000 2.577 205 V HA 0.288 4.411 4.120 0.004 0.000 0.303 205 V C -1.243 174.797 176.094 -0.090 0.000 1.042 205 V CA -0.854 61.401 62.300 -0.076 0.000 0.872 205 V CB 2.046 33.817 31.823 -0.086 0.000 0.998 205 V HN 0.662 nan 8.190 nan 0.000 0.423 206 D N 5.121 125.481 120.400 -0.067 0.000 2.232 206 D HA 0.418 5.061 4.640 0.004 0.000 0.242 206 D C -0.273 175.996 176.300 -0.053 0.000 1.093 206 D CA -0.217 53.743 54.000 -0.066 0.000 0.845 206 D CB 1.607 42.386 40.800 -0.035 0.000 1.124 206 D HN 0.253 nan 8.370 nan 0.000 0.467 207 K N 2.209 122.569 120.400 -0.067 0.000 2.502 207 K HA 0.188 4.511 4.320 0.004 0.000 0.254 207 K C -0.018 176.591 176.600 0.015 0.000 0.947 207 K CA -0.684 55.586 56.287 -0.028 0.000 0.834 207 K CB 2.220 34.693 32.500 -0.045 0.000 1.112 207 K HN 0.422 nan 8.250 nan 0.000 0.427 208 K N 1.919 122.356 120.400 0.061 0.000 2.202 208 K HA 0.280 4.602 4.320 0.004 0.000 0.264 208 K C -0.180 176.519 176.600 0.165 0.000 1.010 208 K CA -0.440 55.920 56.287 0.121 0.000 0.940 208 K CB 0.585 33.158 32.500 0.123 0.000 0.983 208 K HN 0.222 nan 8.250 nan 0.000 0.475 209 I N 2.906 123.622 120.570 0.244 0.000 2.282 209 I HA 0.090 4.263 4.170 0.004 0.000 0.290 209 I C -0.365 176.029 176.117 0.462 0.000 1.090 209 I CA 0.030 61.497 61.300 0.278 0.000 1.231 209 I CB 0.706 38.804 38.000 0.165 0.000 1.434 209 I HN 0.620 nan 8.210 nan 0.000 0.487 210 E N 7.459 127.858 120.200 0.332 0.000 2.301 210 E HA 0.350 4.703 4.350 0.004 0.000 0.275 210 E C -2.221 174.599 176.600 0.366 0.000 1.030 210 E CA -1.851 54.726 56.400 0.294 0.000 0.852 210 E CB 0.470 30.267 29.700 0.162 0.000 1.060 210 E HN 0.262 nan 8.360 nan 0.000 0.401 211 P HA 0.026 nan 4.420 nan 0.000 0.268 211 P C -0.730 176.665 177.300 0.158 0.000 1.205 211 P CA 0.026 63.263 63.100 0.228 0.000 0.771 211 P CB 0.530 32.193 31.700 -0.063 0.000 0.858 212 R N 1.424 122.024 120.500 0.166 0.000 2.442 212 R HA 0.258 4.600 4.340 0.004 0.000 0.291 212 R C 0.058 176.397 176.300 0.066 0.000 1.069 212 R CA -0.346 55.817 56.100 0.106 0.000 1.022 212 R CB 0.209 30.568 30.300 0.099 0.000 0.976 212 R HN 0.272 nan 8.270 nan 0.000 0.443 213 V N 0.000 119.943 119.914 0.049 0.000 2.409 213 V HA 0.000 4.123 4.120 0.004 0.000 0.244 213 V CA 0.000 62.318 62.300 0.030 0.000 1.235 213 V CB 0.000 31.838 31.823 0.025 0.000 1.184 213 V HN 0.000 nan 8.190 nan 0.000 0.556