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 2xzm_1_E DATA FIRST_RESID 24 DATA SEQUENCE KNDWQPQTKL GRLVKYGKIS SLDEIFKYSI PIKEPEIIDH FYPKNKDVQA DATA SEQUENCE EHKLMEEVLQ ITPVQKQTQA GQRTRFKGFV VVGDSNGHIG LGWKVAKEVQ DATA SEQUENCE GAIKGAITHA KLNMVPVRKG YWGNKIANAH TIPQKITGKS GSVRIRLVPA DATA SEQUENCE PRGTGIVAAP IPKKVLQFAG VQDIYTSSQG CTRTRGNFLK ATYYALANTY DATA SEQUENCE RYLTPDFWGK PEDNELPFET FSEFLHTKAQ 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 24 K HA 0.000 nan 4.320 nan 0.000 0.191 24 K C 0.000 176.628 176.600 0.047 0.000 0.988 24 K CA 0.000 56.310 56.287 0.039 0.000 0.838 24 K CB 0.000 32.524 32.500 0.040 0.000 1.064 25 N N 2.413 121.135 118.700 0.037 0.000 2.906 25 N HA -0.037 4.703 4.740 0.000 0.000 0.282 25 N C -0.839 174.708 175.510 0.063 0.000 1.293 25 N CA 0.578 53.648 53.050 0.034 0.000 1.059 25 N CB 0.186 38.682 38.487 0.015 0.000 1.388 25 N HN 0.316 nan 8.380 nan 0.000 0.533 26 D N -0.056 120.404 120.400 0.100 0.000 2.344 26 D HA 0.038 4.678 4.640 0.000 0.000 0.239 26 D C -0.656 175.811 176.300 0.277 0.000 1.064 26 D CA -0.481 53.606 54.000 0.146 0.000 0.829 26 D CB 1.200 42.064 40.800 0.108 0.000 1.129 26 D HN 0.267 nan 8.370 nan 0.000 0.506 27 W N 5.177 126.494 121.300 0.029 0.000 2.546 27 W HA 0.094 4.754 4.660 0.000 0.000 0.323 27 W C -0.314 176.245 176.519 0.067 0.000 1.272 27 W CA -0.710 56.664 57.345 0.049 0.000 1.404 27 W CB 0.689 30.184 29.460 0.060 0.000 1.411 27 W HN 0.181 nan 8.180 nan 0.000 0.480 28 Q N 8.384 128.379 119.800 0.324 0.000 2.509 28 Q HA 0.201 4.541 4.340 0.000 0.000 0.230 28 Q C -1.924 173.747 176.000 -0.549 0.000 1.089 28 Q CA -1.910 53.839 55.803 -0.091 0.000 0.901 28 Q CB 0.713 29.484 28.738 0.056 0.000 1.208 28 Q HN 0.341 nan 8.270 nan 0.000 0.529 29 P HA -0.104 nan 4.420 nan 0.000 0.266 29 P C -0.155 176.900 177.300 -0.408 0.000 1.186 29 P CA 0.498 63.049 63.100 -0.915 0.000 0.767 29 P CB 0.929 32.291 31.700 -0.564 0.000 0.820 30 Q N -0.078 119.568 119.800 -0.257 0.000 2.140 30 Q HA 0.119 4.459 4.340 0.000 0.000 0.227 30 Q C 0.208 176.183 176.000 -0.043 0.000 0.798 30 Q CA 0.220 55.972 55.803 -0.086 0.000 0.987 30 Q CB 0.828 29.570 28.738 0.007 0.000 1.161 30 Q HN 0.586 nan 8.270 nan 0.000 0.480 31 T N -1.851 112.669 114.554 -0.055 0.000 2.807 31 T HA 0.372 4.722 4.350 0.000 0.000 0.277 31 T C 0.616 175.298 174.700 -0.029 0.000 1.006 31 T CA -0.826 61.272 62.100 -0.004 0.000 1.006 31 T CB 1.578 70.468 68.868 0.037 0.000 1.274 31 T HN -0.154 nan 8.240 nan 0.000 0.569 32 K N -0.555 119.868 120.400 0.039 0.000 2.314 32 K HA 0.160 4.480 4.320 0.000 0.000 0.198 32 K C 1.794 178.315 176.600 -0.130 0.000 1.045 32 K CA 0.181 56.466 56.287 -0.004 0.000 0.988 32 K CB -0.132 32.506 32.500 0.230 0.000 0.783 32 K HN 0.269 nan 8.250 nan 0.000 0.484 33 L N 0.662 121.861 121.223 -0.041 0.000 2.049 33 L HA 0.091 4.431 4.340 0.000 0.000 0.203 33 L C 2.079 178.905 176.870 -0.072 0.000 1.074 33 L CA 1.827 56.610 54.840 -0.095 0.000 0.749 33 L CB -1.042 41.023 42.059 0.010 0.000 0.907 33 L HN 0.114 nan 8.230 nan 0.000 0.439 34 G N -0.709 108.081 108.800 -0.017 0.000 2.485 34 G HA2 -0.357 3.603 3.960 0.000 0.000 0.221 34 G HA3 -0.357 3.603 3.960 0.000 0.000 0.221 34 G C 1.704 176.516 174.900 -0.147 0.000 1.115 34 G CA 1.039 46.137 45.100 -0.004 0.000 0.751 34 G HN 0.386 nan 8.290 nan 0.000 0.567 35 R N -0.187 120.220 120.500 -0.154 0.000 2.065 35 R HA 0.100 4.440 4.340 0.000 0.000 0.224 35 R C 2.436 178.701 176.300 -0.057 0.000 1.161 35 R CA 0.895 56.913 56.100 -0.138 0.000 0.923 35 R CB -1.127 29.071 30.300 -0.171 0.000 0.822 35 R HN 0.180 nan 8.270 nan 0.000 0.437 36 L N 0.394 121.523 121.223 -0.157 0.000 2.103 36 L HA -0.214 4.126 4.340 0.000 0.000 0.215 36 L C 2.301 179.046 176.870 -0.208 0.000 1.080 36 L CA 1.536 56.215 54.840 -0.268 0.000 0.764 36 L CB -0.698 41.052 42.059 -0.515 0.000 0.890 36 L HN 0.177 nan 8.230 nan 0.000 0.435 37 V N -1.104 118.718 119.914 -0.153 0.000 2.283 37 V HA -0.226 3.894 4.120 0.000 0.000 0.243 37 V C 2.463 178.436 176.094 -0.202 0.000 1.039 37 V CA 1.600 63.767 62.300 -0.222 0.000 1.016 37 V CB -0.644 31.114 31.823 -0.109 0.000 0.650 37 V HN 0.345 nan 8.190 nan 0.000 0.449 38 K N 0.380 120.829 120.400 0.082 0.000 2.160 38 K HA -0.199 4.121 4.320 0.000 0.000 0.206 38 K C 1.144 177.826 176.600 0.135 0.000 1.047 38 K CA 1.702 58.131 56.287 0.236 0.000 0.930 38 K CB -0.514 32.062 32.500 0.127 0.000 0.720 38 K HN 0.554 nan 8.250 nan 0.000 0.450 39 Y N 0.506 120.774 120.300 -0.053 0.000 2.882 39 Y HA 0.330 4.881 4.550 0.000 0.000 0.361 39 Y C 0.794 176.612 175.900 -0.138 0.000 1.058 39 Y CA -0.688 57.358 58.100 -0.090 0.000 1.575 39 Y CB -0.067 38.287 38.460 -0.177 0.000 1.383 39 Y HN 0.191 nan 8.280 nan 0.000 0.515 40 G N 1.803 110.625 108.800 0.036 0.000 2.357 40 G HA2 -0.318 3.642 3.960 0.000 0.000 0.282 40 G HA3 -0.318 3.642 3.960 0.000 0.000 0.282 40 G C -0.093 174.770 174.900 -0.061 0.000 0.910 40 G CA 0.285 45.381 45.100 -0.006 0.000 1.267 40 G HN 0.424 nan 8.290 nan 0.000 0.476 41 K N 0.025 120.353 120.400 -0.120 0.000 2.482 41 K HA 0.586 4.906 4.320 0.000 0.000 0.251 41 K C 1.169 177.648 176.600 -0.203 0.000 0.936 41 K CA -0.607 55.631 56.287 -0.082 0.000 0.791 41 K CB 2.022 34.490 32.500 -0.054 0.000 1.213 41 K HN 1.007 nan 8.250 nan 0.000 0.428 42 I N -2.118 118.385 120.570 -0.113 0.000 5.489 42 I HA -0.300 3.870 4.170 0.000 0.000 0.165 42 I C -0.387 175.727 176.117 -0.006 0.000 1.813 42 I CA 0.373 61.601 61.300 -0.120 0.000 2.013 42 I CB -1.797 36.030 38.000 -0.287 0.000 3.348 42 I HN 0.469 nan 8.210 nan 0.000 0.172 43 S N 2.423 118.091 115.700 -0.054 0.000 3.052 43 S HA 0.207 4.677 4.470 0.000 0.000 0.346 43 S C 0.213 174.863 174.600 0.083 0.000 0.885 43 S CA 1.240 59.369 58.200 -0.118 0.000 2.087 43 S CB -0.637 62.457 63.200 -0.177 0.000 1.245 43 S HN 0.616 nan 8.310 nan 0.000 0.677 44 S N 2.268 118.225 115.700 0.429 0.000 2.388 44 S HA 0.079 4.549 4.470 0.000 0.000 0.279 44 S C 0.244 175.073 174.600 0.382 0.000 0.987 44 S CA -0.748 57.686 58.200 0.391 0.000 0.993 44 S CB 0.736 64.047 63.200 0.185 0.000 1.207 44 S HN 0.392 nan 8.310 nan 0.000 0.425 45 L N 2.802 124.157 121.223 0.219 0.000 2.013 45 L HA -0.104 4.236 4.340 0.000 0.000 0.212 45 L C 1.498 178.369 176.870 0.002 0.000 1.073 45 L CA 2.305 56.880 54.840 -0.442 0.000 0.753 45 L CB -0.482 41.236 42.059 -0.567 0.000 0.890 45 L HN 0.657 nan 8.230 nan 0.000 0.432 46 D N -0.834 119.708 120.400 0.236 0.000 2.218 46 D HA -0.208 4.432 4.640 0.000 0.000 0.204 46 D C 2.061 178.525 176.300 0.272 0.000 0.976 46 D CA 1.161 55.389 54.000 0.380 0.000 0.853 46 D CB -0.091 40.861 40.800 0.254 0.000 0.939 46 D HN 0.544 nan 8.370 nan 0.000 0.481 47 E N 0.026 120.338 120.200 0.187 0.000 2.204 47 E HA -0.130 4.220 4.350 0.000 0.000 0.195 47 E C 1.800 178.506 176.600 0.177 0.000 0.990 47 E CA 0.567 57.082 56.400 0.191 0.000 0.821 47 E CB 0.029 29.792 29.700 0.104 0.000 0.750 47 E HN 0.328 nan 8.360 nan 0.000 0.477 48 I N -0.239 120.345 120.570 0.023 0.000 2.353 48 I HA -0.195 3.975 4.170 0.000 0.000 0.248 48 I C 1.622 177.677 176.117 -0.103 0.000 1.119 48 I CA 0.699 61.925 61.300 -0.122 0.000 1.417 48 I CB -0.206 37.565 38.000 -0.383 0.000 1.078 48 I HN 0.095 nan 8.210 nan 0.000 0.421 49 F N 1.235 121.187 119.950 0.002 0.000 2.163 49 F HA -0.116 4.411 4.527 0.000 0.000 0.297 49 F C 2.558 178.342 175.800 -0.026 0.000 1.094 49 F CA 1.236 59.216 58.000 -0.033 0.000 1.290 49 F CB -0.510 38.430 39.000 -0.099 0.000 1.017 49 F HN -0.117 nan 8.300 nan 0.000 0.483 50 K N -0.085 120.436 120.400 0.201 0.000 2.034 50 K HA -0.257 4.063 4.320 0.000 0.000 0.214 50 K C 1.764 178.272 176.600 -0.153 0.000 1.051 50 K CA 2.099 58.392 56.287 0.011 0.000 0.931 50 K CB -0.474 32.061 32.500 0.059 0.000 0.715 50 K HN 0.247 nan 8.250 nan 0.000 0.446 51 Y N 0.550 120.864 120.300 0.023 0.000 2.583 51 Y HA 0.121 4.671 4.550 0.000 0.000 0.293 51 Y C 0.646 176.551 175.900 0.009 0.000 1.157 51 Y CA 0.506 58.619 58.100 0.022 0.000 1.315 51 Y CB 0.193 38.680 38.460 0.045 0.000 1.021 51 Y HN -0.044 nan 8.280 nan 0.000 0.536 52 S N 0.543 116.302 115.700 0.098 0.000 3.791 52 S HA -0.179 4.291 4.470 0.000 0.000 0.393 52 S C -0.190 174.433 174.600 0.039 0.000 0.936 52 S CA 0.169 58.398 58.200 0.049 0.000 1.234 52 S CB -2.155 61.061 63.200 0.026 0.000 0.891 52 S HN 0.385 nan 8.310 nan 0.000 0.519 53 I N 2.593 123.179 120.570 0.027 0.000 2.281 53 I HA 0.214 4.384 4.170 0.000 0.000 0.293 53 I C -1.585 174.514 176.117 -0.031 0.000 1.085 53 I CA -2.098 59.223 61.300 0.036 0.000 1.257 53 I CB 0.296 38.335 38.000 0.064 0.000 1.430 53 I HN 0.055 nan 8.210 nan 0.000 0.489 54 P HA -0.055 nan 4.420 nan 0.000 0.253 54 P C -0.210 177.076 177.300 -0.024 0.000 1.159 54 P CA 0.129 63.219 63.100 -0.017 0.000 0.779 54 P CB 0.086 31.786 31.700 0.000 0.000 0.745 55 I N 3.473 124.008 120.570 -0.059 0.000 2.577 55 I HA 0.013 4.183 4.170 0.000 0.000 0.299 55 I C 1.731 177.845 176.117 -0.004 0.000 1.157 55 I CA 0.394 61.661 61.300 -0.056 0.000 1.418 55 I CB -0.294 37.646 38.000 -0.100 0.000 1.467 55 I HN 0.124 nan 8.210 nan 0.000 0.624 56 K N 3.315 123.732 120.400 0.029 0.000 2.186 56 K HA 0.117 4.437 4.320 0.000 0.000 0.202 56 K C 0.689 177.337 176.600 0.080 0.000 1.052 56 K CA 0.981 57.298 56.287 0.049 0.000 0.965 56 K CB 0.329 32.863 32.500 0.057 0.000 0.746 56 K HN 0.476 nan 8.250 nan 0.000 0.457 57 E N -0.128 120.148 120.200 0.127 0.000 2.250 57 E HA 0.137 4.487 4.350 0.000 0.000 0.265 57 E C -2.013 174.634 176.600 0.077 0.000 1.033 57 E CA -1.799 54.716 56.400 0.192 0.000 0.888 57 E CB 1.037 31.017 29.700 0.468 0.000 1.151 57 E HN -0.004 nan 8.360 nan 0.000 0.412 58 P HA 0.047 nan 4.420 nan 0.000 0.236 58 P C 0.554 177.764 177.300 -0.150 0.000 1.174 58 P CA 0.605 63.659 63.100 -0.077 0.000 0.840 58 P CB 0.624 32.267 31.700 -0.095 0.000 0.947 59 E N 0.659 120.646 120.200 -0.356 0.000 2.208 59 E HA -0.022 4.328 4.350 0.000 0.000 0.193 59 E C 2.231 178.763 176.600 -0.113 0.000 0.988 59 E CA 0.458 56.543 56.400 -0.526 0.000 0.828 59 E CB -0.905 27.806 29.700 -1.649 0.000 0.763 59 E HN 0.340 nan 8.360 nan 0.000 0.478 60 I N 1.223 121.857 120.570 0.107 0.000 2.290 60 I HA -0.308 3.862 4.170 0.000 0.000 0.253 60 I C 2.289 178.548 176.117 0.237 0.000 1.112 60 I CA 1.335 62.786 61.300 0.250 0.000 1.377 60 I CB -0.316 37.783 38.000 0.166 0.000 1.060 60 I HN 0.072 nan 8.210 nan 0.000 0.428 61 I N -0.376 120.274 120.570 0.133 0.000 2.585 61 I HA -0.173 3.997 4.170 0.000 0.000 0.254 61 I C 1.937 178.232 176.117 0.296 0.000 1.129 61 I CA 0.753 62.160 61.300 0.178 0.000 1.455 61 I CB -0.522 37.514 38.000 0.060 0.000 1.111 61 I HN 0.160 nan 8.210 nan 0.000 0.433 62 D N 0.520 121.009 120.400 0.147 0.000 2.190 62 D HA -0.251 4.389 4.640 0.000 0.000 0.200 62 D C 1.929 178.343 176.300 0.190 0.000 0.992 62 D CA 1.324 55.393 54.000 0.115 0.000 0.854 62 D CB -0.305 40.468 40.800 -0.046 0.000 0.936 62 D HN 0.449 nan 8.370 nan 0.000 0.462 63 H N 0.555 119.717 119.070 0.153 0.000 2.256 63 H HA -0.158 4.398 4.556 0.000 0.000 0.299 63 H C 2.104 177.479 175.328 0.077 0.000 1.071 63 H CA 1.374 57.491 56.048 0.116 0.000 1.280 63 H CB -0.532 29.328 29.762 0.163 0.000 1.370 63 H HN 0.064 nan 8.280 nan 0.000 0.490 64 F N 0.242 120.369 119.950 0.294 0.000 2.154 64 F HA -0.183 4.344 4.527 0.000 0.000 0.301 64 F C 0.800 176.501 175.800 -0.166 0.000 1.087 64 F CA 0.861 58.906 58.000 0.076 0.000 1.274 64 F CB -0.716 38.296 39.000 0.020 0.000 1.009 64 F HN 0.110 nan 8.300 nan 0.000 0.485 65 Y N 1.793 122.221 120.300 0.213 0.000 2.434 65 Y HA 0.298 4.848 4.550 0.000 0.000 0.341 65 Y C -1.988 173.940 175.900 0.047 0.000 0.965 65 Y CA -3.763 54.410 58.100 0.121 0.000 1.205 65 Y CB -0.233 38.298 38.460 0.120 0.000 1.121 65 Y HN -0.185 nan 8.280 nan 0.000 0.507 66 P HA 0.085 nan 4.420 nan 0.000 0.276 66 P C -0.619 176.711 177.300 0.050 0.000 1.235 66 P CA -0.443 62.666 63.100 0.014 0.000 0.772 66 P CB 1.135 32.817 31.700 -0.031 0.000 0.871 67 K N 3.253 123.669 120.400 0.028 0.000 3.165 67 K HA 0.152 4.472 4.320 0.000 0.000 0.259 67 K C 0.568 177.177 176.600 0.014 0.000 1.282 67 K CA -0.230 56.075 56.287 0.030 0.000 1.259 67 K CB -0.093 32.418 32.500 0.019 0.000 1.546 67 K HN 0.359 nan 8.250 nan 0.000 0.384 68 N N 1.374 120.083 118.700 0.014 0.000 2.392 68 N HA -0.025 4.715 4.740 0.000 0.000 0.177 68 N C -0.450 175.068 175.510 0.013 0.000 1.066 68 N CA 0.123 53.176 53.050 0.006 0.000 0.895 68 N CB 0.292 38.779 38.487 -0.001 0.000 0.988 68 N HN 0.203 nan 8.380 nan 0.000 0.457 69 K N 1.734 122.148 120.400 0.023 0.000 4.814 69 K HA -0.142 4.178 4.320 0.000 0.000 0.295 69 K C -0.915 175.694 176.600 0.015 0.000 0.828 69 K CA 0.367 56.668 56.287 0.023 0.000 0.895 69 K CB -0.676 31.835 32.500 0.018 0.000 1.810 69 K HN 0.280 nan 8.250 nan 0.000 0.418 70 D N 1.304 121.715 120.400 0.018 0.000 2.395 70 D HA 0.031 4.671 4.640 0.000 0.000 0.226 70 D C 0.384 176.688 176.300 0.006 0.000 1.146 70 D CA 0.095 54.102 54.000 0.012 0.000 0.830 70 D CB 0.262 41.071 40.800 0.016 0.000 0.958 70 D HN 0.220 nan 8.370 nan 0.000 0.501 71 V N 1.301 121.218 119.914 0.005 0.000 5.259 71 V HA -0.299 3.821 4.120 0.000 0.000 0.210 71 V C 1.094 177.180 176.094 -0.013 0.000 0.715 71 V CA 1.314 63.612 62.300 -0.003 0.000 0.615 71 V CB -1.815 30.007 31.823 -0.002 0.000 0.323 71 V HN 0.448 nan 8.190 nan 0.000 0.543 72 Q N -1.121 118.667 119.800 -0.021 0.000 1.985 72 Q HA 0.463 4.803 4.340 0.000 0.000 0.221 72 Q C 0.635 176.592 176.000 -0.072 0.000 0.728 72 Q CA 0.540 56.323 55.803 -0.033 0.000 0.882 72 Q CB 1.390 30.118 28.738 -0.015 0.000 1.203 72 Q HN 0.796 nan 8.270 nan 0.000 0.441 73 A N 0.829 123.587 122.820 -0.104 0.000 2.324 73 A HA 0.337 4.657 4.320 0.000 0.000 0.330 73 A C 0.392 177.763 177.584 -0.356 0.000 1.165 73 A CA -0.377 51.487 52.037 -0.289 0.000 0.813 73 A CB 0.944 19.799 19.000 -0.242 0.000 1.197 73 A HN 0.144 nan 8.150 nan 0.000 0.484 74 E N 0.639 120.542 120.200 -0.496 0.000 2.265 74 E HA -0.165 4.185 4.350 0.000 0.000 0.196 74 E C 0.523 177.048 176.600 -0.125 0.000 0.996 74 E CA 0.954 57.199 56.400 -0.259 0.000 0.832 74 E CB -0.166 29.435 29.700 -0.165 0.000 0.756 74 E HN 0.806 nan 8.360 nan 0.000 0.491 75 H N 0.699 119.838 119.070 0.115 0.000 2.566 75 H HA -0.039 4.517 4.556 0.000 0.000 0.285 75 H C 0.838 176.349 175.328 0.305 0.000 1.041 75 H CA 0.677 56.852 56.048 0.211 0.000 1.207 75 H CB -0.531 29.299 29.762 0.113 0.000 1.353 75 H HN -0.107 nan 8.280 nan 0.000 0.604 76 K N 2.172 122.676 120.400 0.174 0.000 2.315 76 K HA 0.017 4.337 4.320 0.000 0.000 0.281 76 K C -0.244 176.430 176.600 0.123 0.000 1.086 76 K CA -0.264 56.112 56.287 0.148 0.000 1.042 76 K CB -0.663 31.856 32.500 0.030 0.000 0.949 76 K HN 0.130 nan 8.250 nan 0.000 0.450 77 L N 4.765 126.087 121.223 0.166 0.000 2.578 77 L HA 0.091 4.431 4.340 0.000 0.000 0.279 77 L C -0.625 176.227 176.870 -0.031 0.000 1.227 77 L CA 1.054 55.836 54.840 -0.097 0.000 0.900 77 L CB 0.162 42.057 42.059 -0.274 0.000 1.144 77 L HN 0.611 nan 8.230 nan 0.000 0.496 78 M N 5.269 124.857 119.600 -0.019 0.000 2.134 78 M HA 0.369 4.849 4.480 0.000 0.000 0.310 78 M C -0.691 175.758 176.300 0.248 0.000 0.966 78 M CA -0.204 55.136 55.300 0.067 0.000 0.922 78 M CB 1.346 33.874 32.600 -0.120 0.000 1.537 78 M HN 0.632 nan 8.290 nan 0.000 0.424 79 E N 1.986 122.293 120.200 0.179 0.000 2.200 79 E HA 0.363 4.713 4.350 0.000 0.000 0.283 79 E C -0.696 176.020 176.600 0.192 0.000 1.015 79 E CA -0.292 56.203 56.400 0.158 0.000 0.819 79 E CB 1.458 31.205 29.700 0.078 0.000 1.081 79 E HN 0.368 nan 8.360 nan 0.000 0.397 80 E N 2.415 122.698 120.200 0.139 0.000 2.308 80 E HA 0.323 4.673 4.350 0.000 0.000 0.275 80 E C -1.734 174.864 176.600 -0.003 0.000 0.890 80 E CA -0.725 55.712 56.400 0.061 0.000 0.754 80 E CB 1.614 31.291 29.700 -0.037 0.000 1.207 80 E HN 0.199 nan 8.360 nan 0.000 0.426 81 V N 5.588 125.515 119.914 0.022 0.000 2.716 81 V HA 0.406 4.526 4.120 0.000 0.000 0.304 81 V C 0.513 176.622 176.094 0.026 0.000 1.053 81 V CA -0.174 62.150 62.300 0.040 0.000 0.984 81 V CB 1.391 33.242 31.823 0.045 0.000 1.021 81 V HN 0.827 nan 8.190 nan 0.000 0.467 82 L N 1.747 123.007 121.223 0.062 0.000 2.678 82 L HA 0.389 4.729 4.340 0.000 0.000 0.187 82 L C 0.501 177.396 176.870 0.042 0.000 1.073 82 L CA 0.104 54.962 54.840 0.030 0.000 0.883 82 L CB 0.279 42.344 42.059 0.009 0.000 1.501 82 L HN 0.545 nan 8.230 nan 0.000 0.488 83 Q N 1.032 120.895 119.800 0.106 0.000 2.342 83 Q HA 0.649 4.989 4.340 0.000 0.000 0.267 83 Q C -1.520 174.602 176.000 0.204 0.000 1.038 83 Q CA -0.450 55.415 55.803 0.105 0.000 0.832 83 Q CB 2.472 31.202 28.738 -0.013 0.000 1.323 83 Q HN 0.233 nan 8.270 nan 0.000 0.448 84 I N 2.696 123.354 120.570 0.147 0.000 2.531 84 I HA 0.306 4.476 4.170 0.000 0.000 0.283 84 I C -0.988 175.236 176.117 0.179 0.000 1.083 84 I CA -0.333 61.061 61.300 0.156 0.000 1.071 84 I CB 2.278 40.317 38.000 0.065 0.000 1.210 84 I HN 0.494 nan 8.210 nan 0.000 0.450 85 T N 5.928 120.627 114.554 0.242 0.000 2.893 85 T HA 0.519 4.870 4.350 0.000 0.000 0.291 85 T C -2.756 172.105 174.700 0.268 0.000 1.028 85 T CA -1.602 60.632 62.100 0.225 0.000 0.995 85 T CB 2.446 71.405 68.868 0.151 0.000 1.051 85 T HN 0.131 nan 8.240 nan 0.000 0.470 86 P HA 0.476 nan 4.420 nan 0.000 0.293 86 P C -1.239 176.022 177.300 -0.065 0.000 1.300 86 P CA -0.447 62.632 63.100 -0.035 0.000 0.792 86 P CB 0.800 32.502 31.700 0.002 0.000 0.925 87 V N 4.912 124.744 119.914 -0.138 0.000 2.495 87 V HA 0.363 4.483 4.120 0.000 0.000 0.298 87 V C -0.029 175.998 176.094 -0.112 0.000 1.031 87 V CA -0.445 61.807 62.300 -0.080 0.000 0.871 87 V CB 1.600 33.401 31.823 -0.038 0.000 0.988 87 V HN 0.470 nan 8.190 nan 0.000 0.432 88 Q N 3.491 123.247 119.800 -0.072 0.000 2.365 88 Q HA 0.613 4.953 4.340 0.000 0.000 0.269 88 Q C -0.992 174.980 176.000 -0.046 0.000 1.061 88 Q CA -0.865 54.896 55.803 -0.070 0.000 0.816 88 Q CB 3.155 31.856 28.738 -0.062 0.000 1.325 88 Q HN 0.612 nan 8.270 nan 0.000 0.446 89 K N 1.889 122.261 120.400 -0.045 0.000 2.345 89 K HA 0.279 4.599 4.320 0.000 0.000 0.255 89 K C -1.190 175.392 176.600 -0.030 0.000 0.934 89 K CA -0.516 55.752 56.287 -0.032 0.000 0.801 89 K CB 1.877 34.359 32.500 -0.031 0.000 1.137 89 K HN 0.528 nan 8.250 nan 0.000 0.424 90 Q N 1.432 121.218 119.800 -0.023 0.000 2.230 90 Q HA 0.364 4.704 4.340 0.000 0.000 0.248 90 Q C -1.474 174.515 176.000 -0.017 0.000 0.915 90 Q CA 0.182 55.973 55.803 -0.020 0.000 0.900 90 Q CB 1.757 30.485 28.738 -0.016 0.000 1.229 90 Q HN 0.596 nan 8.270 nan 0.000 0.439 91 T N 3.665 118.210 114.554 -0.016 0.000 3.578 91 T HA 0.109 4.459 4.350 0.000 0.000 0.343 91 T C -1.625 173.068 174.700 -0.011 0.000 1.126 91 T CA -0.681 61.410 62.100 -0.013 0.000 1.092 91 T CB 1.202 70.061 68.868 -0.015 0.000 1.160 91 T HN 0.749 nan 8.240 nan 0.000 0.469 92 Q N 2.416 122.211 119.800 -0.009 0.000 2.368 92 Q HA -0.133 4.207 4.340 0.000 0.000 0.277 92 Q C 0.901 176.896 176.000 -0.008 0.000 1.217 92 Q CA 1.125 56.924 55.803 -0.007 0.000 0.927 92 Q CB -1.000 27.734 28.738 -0.007 0.000 1.032 92 Q HN 1.376 nan 8.270 nan 0.000 0.299 93 A N 1.533 124.349 122.820 -0.007 0.000 2.771 93 A HA -0.153 4.167 4.320 0.000 0.000 0.294 93 A C 0.556 178.135 177.584 -0.008 0.000 1.500 93 A CA 1.247 53.280 52.037 -0.007 0.000 0.829 93 A CB -1.735 17.262 19.000 -0.005 0.000 0.998 93 A HN 1.283 nan 8.150 nan 0.000 0.526 94 G N -0.917 107.877 108.800 -0.011 0.000 2.733 94 G HA2 0.543 4.503 3.960 0.000 0.000 0.289 94 G HA3 0.543 4.503 3.960 0.000 0.000 0.289 94 G C -0.689 174.200 174.900 -0.019 0.000 1.473 94 G CA -0.420 44.672 45.100 -0.013 0.000 1.123 94 G HN 0.416 nan 8.290 nan 0.000 0.544 95 Q N 1.777 121.564 119.800 -0.021 0.000 2.406 95 Q HA 0.192 4.532 4.340 0.000 0.000 0.242 95 Q C 0.188 176.163 176.000 -0.041 0.000 1.036 95 Q CA -0.360 55.425 55.803 -0.030 0.000 0.904 95 Q CB 1.785 30.506 28.738 -0.028 0.000 1.244 95 Q HN 0.530 nan 8.270 nan 0.000 0.478 96 R N 2.560 123.032 120.500 -0.046 0.000 2.248 96 R HA 0.162 4.502 4.340 0.000 0.000 0.337 96 R C -0.877 175.366 176.300 -0.094 0.000 1.085 96 R CA 0.167 56.232 56.100 -0.059 0.000 0.934 96 R CB 0.445 30.717 30.300 -0.047 0.000 1.034 96 R HN 0.346 nan 8.270 nan 0.000 0.465 97 T N 5.463 119.939 114.554 -0.129 0.000 2.837 97 T HA 0.462 4.812 4.350 0.000 0.000 0.285 97 T C -0.359 174.134 174.700 -0.345 0.000 0.984 97 T CA -0.566 61.392 62.100 -0.237 0.000 1.049 97 T CB 1.065 69.781 68.868 -0.253 0.000 0.947 97 T HN 0.609 nan 8.240 nan 0.000 0.472 98 R N 1.338 121.563 120.500 -0.458 0.000 2.869 98 R HA 0.763 5.103 4.340 0.000 0.000 0.263 98 R C -1.511 174.386 176.300 -0.672 0.000 1.066 98 R CA -0.987 54.848 56.100 -0.442 0.000 0.960 98 R CB 1.330 31.529 30.300 -0.168 0.000 1.221 98 R HN 0.396 nan 8.270 nan 0.000 0.474 99 F N 0.004 119.962 119.950 0.014 0.000 2.546 99 F HA 0.550 5.077 4.527 0.000 0.000 0.320 99 F C 0.020 175.837 175.800 0.028 0.000 1.076 99 F CA -0.855 57.160 58.000 0.026 0.000 0.928 99 F CB 2.141 41.156 39.000 0.025 0.000 1.189 99 F HN 0.245 nan 8.300 nan 0.000 0.465 100 K N 1.010 121.561 120.400 0.252 0.000 2.316 100 K HA 0.836 5.156 4.320 0.000 0.000 0.251 100 K C -0.851 175.883 176.600 0.223 0.000 0.934 100 K CA -0.637 55.756 56.287 0.176 0.000 0.802 100 K CB 2.088 34.700 32.500 0.185 0.000 1.171 100 K HN 0.900 nan 8.250 nan 0.000 0.426 101 G N 2.372 111.253 108.800 0.134 0.000 2.659 101 G HA2 0.636 4.596 3.960 0.000 0.000 0.296 101 G HA3 0.636 4.596 3.960 0.000 0.000 0.296 101 G C -1.859 173.115 174.900 0.123 0.000 1.369 101 G CA -0.606 44.622 45.100 0.213 0.000 0.937 101 G HN 0.353 nan 8.290 nan 0.000 0.485 102 F N 0.730 120.761 119.950 0.134 0.000 2.449 102 F HA 0.573 5.100 4.527 0.000 0.000 0.342 102 F C 0.119 175.971 175.800 0.087 0.000 1.127 102 F CA -0.895 57.200 58.000 0.159 0.000 0.975 102 F CB 2.454 41.527 39.000 0.121 0.000 1.146 102 F HN 0.220 nan 8.300 nan 0.000 0.444 103 V N 4.257 124.300 119.914 0.215 0.000 2.555 103 V HA 0.597 4.717 4.120 0.000 0.000 0.302 103 V C -0.549 175.603 176.094 0.096 0.000 1.038 103 V CA -0.885 61.484 62.300 0.115 0.000 0.887 103 V CB 2.163 34.029 31.823 0.072 0.000 0.991 103 V HN 0.462 nan 8.190 nan 0.000 0.434 104 V N 5.117 125.036 119.914 0.009 0.000 2.448 104 V HA 0.512 4.632 4.120 0.000 0.000 0.295 104 V C -0.260 175.855 176.094 0.035 0.000 1.025 104 V CA -0.499 61.789 62.300 -0.020 0.000 0.859 104 V CB 2.014 33.713 31.823 -0.208 0.000 0.988 104 V HN 0.630 nan 8.190 nan 0.000 0.431 105 V N 3.477 123.466 119.914 0.125 0.000 2.547 105 V HA 1.015 5.135 4.120 0.000 0.000 0.299 105 V C 0.500 176.739 176.094 0.242 0.000 1.040 105 V CA -0.051 62.348 62.300 0.166 0.000 0.913 105 V CB 1.535 33.403 31.823 0.075 0.000 0.992 105 V HN 1.107 nan 8.190 nan 0.000 0.449 106 G N 2.493 111.440 108.800 0.245 0.000 2.442 106 G HA2 0.477 4.437 3.960 0.000 0.000 0.296 106 G HA3 0.477 4.437 3.960 0.000 0.000 0.296 106 G C -2.032 172.897 174.900 0.049 0.000 1.564 106 G CA -0.703 44.513 45.100 0.192 0.000 0.828 106 G HN 0.722 nan 8.290 nan 0.000 0.571 107 D N 0.338 120.787 120.400 0.081 0.000 2.303 107 D HA 0.321 4.961 4.640 0.000 0.000 0.236 107 D C 0.618 176.968 176.300 0.082 0.000 1.068 107 D CA -0.669 53.404 54.000 0.121 0.000 0.830 107 D CB 1.815 42.840 40.800 0.376 0.000 1.109 107 D HN 0.122 nan 8.370 nan 0.000 0.496 108 S N 2.371 118.061 115.700 -0.016 0.000 2.988 108 S HA -0.084 4.386 4.470 0.000 0.000 0.237 108 S C 0.806 175.422 174.600 0.027 0.000 0.989 108 S CA 0.042 58.223 58.200 -0.032 0.000 1.054 108 S CB -0.672 62.469 63.200 -0.098 0.000 0.818 108 S HN 0.500 nan 8.310 nan 0.000 0.526 109 N N 0.547 119.302 118.700 0.091 0.000 2.184 109 N HA 0.275 5.015 4.740 0.000 0.000 0.206 109 N C 0.860 176.383 175.510 0.020 0.000 1.151 109 N CA 0.522 53.639 53.050 0.112 0.000 0.878 109 N CB 0.930 39.573 38.487 0.260 0.000 1.014 109 N HN 0.411 nan 8.380 nan 0.000 0.512 110 G N -0.184 108.587 108.800 -0.048 0.000 2.207 110 G HA2 -0.096 3.864 3.960 0.000 0.000 0.193 110 G HA3 -0.096 3.864 3.960 0.000 0.000 0.193 110 G C -1.039 173.538 174.900 -0.539 0.000 1.050 110 G CA -0.657 44.294 45.100 -0.248 0.000 0.780 110 G HN 0.308 nan 8.290 nan 0.000 0.504 111 H N -0.829 118.280 119.070 0.065 0.000 2.954 111 H HA 0.682 5.238 4.556 0.000 0.000 0.361 111 H C -0.931 174.435 175.328 0.064 0.000 1.122 111 H CA -0.461 55.609 56.048 0.037 0.000 1.217 111 H CB 2.627 32.450 29.762 0.102 0.000 1.776 111 H HN 0.265 nan 8.280 nan 0.000 0.533 112 I N 0.768 121.437 120.570 0.165 0.000 2.802 112 I HA 0.584 4.754 4.170 0.000 0.000 0.298 112 I C -0.841 175.421 176.117 0.243 0.000 1.176 112 I CA -0.523 60.887 61.300 0.184 0.000 1.025 112 I CB 2.548 40.633 38.000 0.141 0.000 1.243 112 I HN 0.742 nan 8.210 nan 0.000 0.424 113 G N 6.192 115.173 108.800 0.302 0.000 2.741 113 G HA2 0.543 4.503 3.960 0.000 0.000 0.293 113 G HA3 0.543 4.503 3.960 0.000 0.000 0.293 113 G C -2.250 172.806 174.900 0.259 0.000 1.457 113 G CA -0.391 44.925 45.100 0.361 0.000 1.098 113 G HN 0.395 nan 8.290 nan 0.000 0.536 114 L N 2.185 123.487 121.223 0.132 0.000 2.309 114 L HA 0.927 5.267 4.340 0.000 0.000 0.282 114 L C 0.345 177.259 176.870 0.073 0.000 1.036 114 L CA -0.384 54.466 54.840 0.016 0.000 0.806 114 L CB 1.803 43.721 42.059 -0.235 0.000 1.220 114 L HN 0.726 nan 8.230 nan 0.000 0.429 115 G N 3.686 112.620 108.800 0.223 0.000 2.740 115 G HA2 0.542 4.502 3.960 0.000 0.000 0.296 115 G HA3 0.542 4.502 3.960 0.000 0.000 0.296 115 G C -2.263 172.818 174.900 0.301 0.000 1.439 115 G CA -0.558 44.659 45.100 0.194 0.000 1.066 115 G HN 0.774 nan 8.290 nan 0.000 0.527 116 W N 1.757 123.056 121.300 -0.000 0.000 2.819 116 W HA 0.883 5.543 4.660 0.000 0.000 0.337 116 W C -0.807 175.451 176.519 -0.436 0.000 1.077 116 W CA -1.548 55.441 57.345 -0.594 0.000 1.226 116 W CB 2.202 30.734 29.460 -1.547 0.000 1.419 116 W HN 0.604 nan 8.180 nan 0.000 0.502 117 K N 2.047 122.238 120.400 -0.348 0.000 2.502 117 K HA 0.689 5.009 4.320 0.000 0.000 0.257 117 K C -2.072 174.445 176.600 -0.139 0.000 0.938 117 K CA -0.790 55.297 56.287 -0.333 0.000 0.819 117 K CB 2.347 34.698 32.500 -0.249 0.000 1.333 117 K HN 0.539 nan 8.250 nan 0.000 0.434 118 V N 2.015 121.862 119.914 -0.111 0.000 2.667 118 V HA 0.987 5.107 4.120 0.000 0.000 0.308 118 V C -0.501 175.589 176.094 -0.007 0.000 1.048 118 V CA -0.260 62.030 62.300 -0.016 0.000 0.928 118 V CB 1.259 33.076 31.823 -0.011 0.000 1.004 118 V HN 0.967 nan 8.190 nan 0.000 0.444 119 A N 3.310 126.163 122.820 0.055 0.000 2.586 119 A HA 0.610 4.930 4.320 0.000 0.000 0.290 119 A C 0.189 177.844 177.584 0.119 0.000 1.086 119 A CA -0.644 51.429 52.037 0.060 0.000 0.665 119 A CB 1.295 20.323 19.000 0.048 0.000 1.279 119 A HN 0.657 nan 8.150 nan 0.000 0.423 120 K N 0.307 120.762 120.400 0.091 0.000 1.968 120 K HA 0.016 4.336 4.320 0.000 0.000 0.215 120 K C -0.044 176.705 176.600 0.248 0.000 1.040 120 K CA 0.893 57.247 56.287 0.111 0.000 0.959 120 K CB -0.197 32.340 32.500 0.061 0.000 0.740 120 K HN 0.654 nan 8.250 nan 0.000 0.443 121 E N 1.706 122.003 120.200 0.162 0.000 2.338 121 E HA -0.004 4.346 4.350 0.000 0.000 0.272 121 E C 1.397 178.047 176.600 0.084 0.000 1.029 121 E CA 0.014 56.495 56.400 0.134 0.000 0.872 121 E CB 1.483 31.217 29.700 0.057 0.000 1.015 121 E HN -0.044 nan 8.360 nan 0.000 0.417 122 V N 3.970 123.839 119.914 -0.076 0.000 2.231 122 V HA -0.371 3.749 4.120 0.000 0.000 0.248 122 V C 2.247 178.285 176.094 -0.094 0.000 1.054 122 V CA 2.139 64.309 62.300 -0.217 0.000 1.015 122 V CB -0.584 30.948 31.823 -0.485 0.000 0.638 122 V HN 0.688 nan 8.190 nan 0.000 0.444 123 Q N 0.117 119.870 119.800 -0.080 0.000 2.173 123 Q HA -0.225 4.115 4.340 0.000 0.000 0.208 123 Q C 2.316 178.302 176.000 -0.023 0.000 0.989 123 Q CA 1.915 57.691 55.803 -0.046 0.000 0.872 123 Q CB -0.651 28.066 28.738 -0.035 0.000 0.909 123 Q HN 0.759 nan 8.270 nan 0.000 0.420 124 G N 0.135 108.929 108.800 -0.010 0.000 2.422 124 G HA2 -0.137 3.823 3.960 0.000 0.000 0.218 124 G HA3 -0.137 3.823 3.960 0.000 0.000 0.218 124 G C 1.421 176.318 174.900 -0.004 0.000 1.140 124 G CA 0.683 45.782 45.100 -0.002 0.000 0.775 124 G HN 0.425 nan 8.290 nan 0.000 0.545 125 A N 1.005 123.830 122.820 0.009 0.000 1.873 125 A HA 0.082 4.402 4.320 0.000 0.000 0.215 125 A C 2.370 179.949 177.584 -0.009 0.000 1.186 125 A CA 1.145 53.188 52.037 0.009 0.000 0.616 125 A CB -0.327 18.708 19.000 0.058 0.000 0.823 125 A HN 0.348 nan 8.150 nan 0.000 0.442 126 I N -0.397 120.169 120.570 -0.006 0.000 2.127 126 I HA -0.291 3.880 4.170 0.000 0.000 0.241 126 I C 2.369 178.481 176.117 -0.007 0.000 1.075 126 I CA 1.726 63.024 61.300 -0.003 0.000 1.334 126 I CB -0.456 37.540 38.000 -0.007 0.000 1.040 126 I HN 0.293 nan 8.210 nan 0.000 0.405 127 K N 0.813 121.206 120.400 -0.013 0.000 2.283 127 K HA -0.077 4.243 4.320 0.000 0.000 0.202 127 K C 2.109 178.694 176.600 -0.025 0.000 1.048 127 K CA 1.177 57.454 56.287 -0.016 0.000 0.948 127 K CB -0.265 32.225 32.500 -0.016 0.000 0.742 127 K HN 0.468 nan 8.250 nan 0.000 0.458 128 G N 1.139 109.920 108.800 -0.033 0.000 2.394 128 G HA2 -0.190 3.770 3.960 0.000 0.000 0.214 128 G HA3 -0.190 3.770 3.960 0.000 0.000 0.214 128 G C 1.591 176.455 174.900 -0.060 0.000 1.176 128 G CA 0.729 45.797 45.100 -0.053 0.000 0.786 128 G HN 0.315 nan 8.290 nan 0.000 0.533 129 A N 0.380 123.165 122.820 -0.058 0.000 2.015 129 A HA 0.164 4.484 4.320 0.000 0.000 0.219 129 A C 2.318 179.901 177.584 -0.001 0.000 1.163 129 A CA 0.773 52.783 52.037 -0.044 0.000 0.646 129 A CB -0.303 18.677 19.000 -0.033 0.000 0.806 129 A HN 0.374 nan 8.150 nan 0.000 0.448 130 I N -0.502 120.066 120.570 -0.004 0.000 2.226 130 I HA -0.226 3.944 4.170 0.000 0.000 0.245 130 I C 2.412 178.522 176.117 -0.012 0.000 1.100 130 I CA 1.823 63.124 61.300 0.002 0.000 1.374 130 I CB -0.109 37.890 38.000 -0.002 0.000 1.057 130 I HN 0.291 nan 8.210 nan 0.000 0.413 131 T N -1.752 112.789 114.554 -0.021 0.000 2.937 131 T HA -0.178 4.172 4.350 0.000 0.000 0.260 131 T C 1.778 176.459 174.700 -0.032 0.000 1.051 131 T CA 1.034 63.116 62.100 -0.030 0.000 1.141 131 T CB -0.314 68.533 68.868 -0.034 0.000 0.879 131 T HN 0.385 nan 8.240 nan 0.000 0.459 132 H N 1.842 120.817 119.070 -0.158 0.000 2.422 132 H HA 0.087 4.643 4.556 0.000 0.000 0.298 132 H C 2.114 177.331 175.328 -0.186 0.000 1.098 132 H CA 1.450 57.351 56.048 -0.245 0.000 1.315 132 H CB -0.422 29.083 29.762 -0.428 0.000 1.382 132 H HN 0.306 nan 8.280 nan 0.000 0.523 133 A N 0.579 123.316 122.820 -0.139 0.000 1.969 133 A HA -0.113 4.207 4.320 0.000 0.000 0.218 133 A C 2.292 179.841 177.584 -0.059 0.000 1.169 133 A CA 1.447 53.423 52.037 -0.101 0.000 0.635 133 A CB -0.276 18.727 19.000 0.006 0.000 0.810 133 A HN 0.471 nan 8.150 nan 0.000 0.445 134 K N -0.113 120.256 120.400 -0.051 0.000 2.001 134 K HA 0.001 4.321 4.320 0.000 0.000 0.208 134 K C 1.763 178.346 176.600 -0.027 0.000 1.048 134 K CA 1.383 57.654 56.287 -0.026 0.000 0.932 134 K CB -0.411 32.070 32.500 -0.032 0.000 0.715 134 K HN 0.475 nan 8.250 nan 0.000 0.437 135 L N 1.113 122.299 121.223 -0.062 0.000 2.187 135 L HA -0.145 4.195 4.340 0.000 0.000 0.213 135 L C 0.865 177.714 176.870 -0.035 0.000 1.100 135 L CA 0.726 55.534 54.840 -0.053 0.000 0.765 135 L CB -0.544 41.477 42.059 -0.063 0.000 0.904 135 L HN 0.185 nan 8.230 nan 0.000 0.437 136 N N 0.940 119.603 118.700 -0.062 0.000 2.802 136 N HA 0.130 4.870 4.740 0.000 0.000 0.288 136 N C -0.203 175.434 175.510 0.213 0.000 1.268 136 N CA 0.024 53.098 53.050 0.040 0.000 1.035 136 N CB 0.383 38.812 38.487 -0.098 0.000 1.353 136 N HN 0.141 nan 8.380 nan 0.000 0.522 137 M N 0.887 120.606 119.600 0.198 0.000 2.188 137 M HA 0.281 4.761 4.480 0.000 0.000 0.357 137 M C -0.821 175.705 176.300 0.376 0.000 1.204 137 M CA -0.498 54.973 55.300 0.285 0.000 1.095 137 M CB 1.127 33.891 32.600 0.273 0.000 1.604 137 M HN -0.198 nan 8.290 nan 0.000 0.464 138 V N 6.868 126.885 119.914 0.172 0.000 2.735 138 V HA 0.614 4.734 4.120 0.000 0.000 0.310 138 V C -2.479 173.460 176.094 -0.258 0.000 1.061 138 V CA -1.624 60.626 62.300 -0.082 0.000 0.913 138 V CB 2.263 33.939 31.823 -0.244 0.000 1.005 138 V HN 0.731 nan 8.190 nan 0.000 0.428 139 P HA 0.285 nan 4.420 nan 0.000 0.287 139 P C -0.746 176.555 177.300 0.001 0.000 1.307 139 P CA -0.220 62.639 63.100 -0.402 0.000 0.777 139 P CB 0.773 31.983 31.700 -0.816 0.000 0.883 140 V N 4.989 124.886 119.914 -0.028 0.000 2.304 140 V HA 0.257 4.377 4.120 0.000 0.000 0.262 140 V C 0.969 177.049 176.094 -0.024 0.000 1.061 140 V CA -0.643 61.647 62.300 -0.017 0.000 0.872 140 V CB -0.060 31.722 31.823 -0.068 0.000 1.077 140 V HN 0.480 nan 8.190 nan 0.000 0.480 141 R N 4.760 125.168 120.500 -0.152 0.000 2.449 141 R HA 0.219 4.559 4.340 0.000 0.000 0.296 141 R C 0.110 176.256 176.300 -0.257 0.000 1.047 141 R CA 0.059 55.907 56.100 -0.421 0.000 1.018 141 R CB 0.510 30.111 30.300 -1.165 0.000 0.962 141 R HN 0.668 nan 8.270 nan 0.000 0.428 142 K N 1.860 122.153 120.400 -0.178 0.000 2.526 142 K HA 0.679 4.999 4.320 0.000 0.000 0.256 142 K C 0.018 176.521 176.600 -0.161 0.000 1.035 142 K CA -0.665 55.528 56.287 -0.156 0.000 1.011 142 K CB 1.473 33.896 32.500 -0.128 0.000 1.343 142 K HN 0.790 nan 8.250 nan 0.000 0.510 143 G N -0.668 108.033 108.800 -0.166 0.000 2.342 143 G HA2 0.347 4.307 3.960 0.000 0.000 0.297 143 G HA3 0.347 4.307 3.960 0.000 0.000 0.297 143 G C -2.154 172.689 174.900 -0.095 0.000 1.313 143 G CA -0.747 44.285 45.100 -0.113 0.000 0.830 143 G HN 0.353 nan 8.290 nan 0.000 0.506 144 Y N -1.137 119.258 120.300 0.159 0.000 2.509 144 Y HA 0.654 5.204 4.550 0.000 0.000 0.341 144 Y C -0.630 175.502 175.900 0.387 0.000 1.038 144 Y CA -0.717 57.575 58.100 0.321 0.000 1.089 144 Y CB 2.333 40.858 38.460 0.108 0.000 1.241 144 Y HN 0.640 nan 8.280 nan 0.000 0.468 145 W N 3.689 125.307 121.300 0.530 0.000 2.299 145 W HA 0.582 5.242 4.660 0.000 0.000 0.319 145 W C 0.151 176.788 176.519 0.196 0.000 1.008 145 W CA -0.516 56.985 57.345 0.259 0.000 1.384 145 W CB 0.365 29.956 29.460 0.219 0.000 1.220 145 W HN 0.880 nan 8.180 nan 0.000 0.402 146 G N 4.760 113.609 108.800 0.081 0.000 2.603 146 G HA2 -0.288 3.672 3.960 0.000 0.000 0.245 146 G HA3 -0.288 3.672 3.960 0.000 0.000 0.245 146 G C -0.181 174.635 174.900 -0.140 0.000 1.195 146 G CA -0.256 44.737 45.100 -0.179 0.000 0.953 146 G HN 0.670 nan 8.290 nan 0.000 0.566 147 N N 2.204 120.778 118.700 -0.210 0.000 2.418 147 N HA 0.253 4.993 4.740 0.000 0.000 0.277 147 N C -0.030 175.338 175.510 -0.237 0.000 1.317 147 N CA 0.167 53.102 53.050 -0.192 0.000 0.922 147 N CB 0.247 38.623 38.487 -0.184 0.000 1.194 147 N HN 0.404 nan 8.380 nan 0.000 0.485 148 K N 3.474 123.666 120.400 -0.347 0.000 2.199 148 K HA 0.080 4.400 4.320 0.000 0.000 0.226 148 K C 0.820 177.034 176.600 -0.644 0.000 1.237 148 K CA -0.001 55.806 56.287 -0.801 0.000 1.170 148 K CB 0.105 32.167 32.500 -0.730 0.000 1.418 148 K HN 0.535 nan 8.250 nan 0.000 0.255 149 I N 0.636 120.983 120.570 -0.372 0.000 2.104 149 I HA -0.320 3.850 4.170 0.000 0.000 0.218 149 I C 1.793 177.869 176.117 -0.069 0.000 1.048 149 I CA 1.874 63.083 61.300 -0.152 0.000 1.344 149 I CB -0.056 37.912 38.000 -0.054 0.000 1.116 149 I HN 0.542 nan 8.210 nan 0.000 0.392 150 A N -0.441 122.456 122.820 0.128 0.000 1.895 150 A HA 0.191 4.511 4.320 0.000 0.000 0.198 150 A C 0.093 177.839 177.584 0.271 0.000 1.709 150 A CA 0.002 52.132 52.037 0.156 0.000 1.194 150 A CB -0.016 19.026 19.000 0.070 0.000 1.260 150 A HN 0.621 nan 8.150 nan 0.000 0.441 151 N N -0.296 118.544 118.700 0.234 0.000 2.258 151 N HA 0.577 5.317 4.740 0.000 0.000 0.299 151 N C -0.560 174.756 175.510 -0.325 0.000 1.047 151 N CA 0.142 53.211 53.050 0.032 0.000 0.814 151 N CB 1.628 40.123 38.487 0.013 0.000 1.413 151 N HN 0.289 nan 8.380 nan 0.000 0.478 152 A N 1.535 124.096 122.820 -0.432 0.000 2.535 152 A HA 0.054 4.374 4.320 0.000 0.000 0.290 152 A C 0.863 178.342 177.584 -0.176 0.000 1.270 152 A CA -0.196 51.509 52.037 -0.554 0.000 0.937 152 A CB -0.764 18.049 19.000 -0.313 0.000 1.096 152 A HN 0.915 nan 8.150 nan 0.000 0.534 153 H N 1.768 120.646 119.070 -0.321 0.000 2.384 153 H HA 0.041 4.597 4.556 0.000 0.000 0.300 153 H C 0.791 176.062 175.328 -0.095 0.000 1.057 153 H CA 1.688 57.655 56.048 -0.134 0.000 1.370 153 H CB -0.758 28.974 29.762 -0.049 0.000 1.417 153 H HN 0.419 nan 8.280 nan 0.000 0.527 154 T N 1.071 115.399 114.554 -0.378 0.000 2.909 154 T HA 0.568 4.918 4.350 0.000 0.000 0.251 154 T C 0.483 175.066 174.700 -0.195 0.000 1.119 154 T CA -0.167 61.721 62.100 -0.353 0.000 1.009 154 T CB 0.476 69.052 68.868 -0.486 0.000 2.376 154 T HN 0.148 nan 8.240 nan 0.000 0.526 155 I N 1.633 122.097 120.570 -0.176 0.000 2.785 155 I HA 0.349 4.519 4.170 0.000 0.000 0.302 155 I C -1.770 174.262 176.117 -0.142 0.000 1.069 155 I CA -2.520 58.687 61.300 -0.155 0.000 1.045 155 I CB 2.472 40.387 38.000 -0.141 0.000 1.236 155 I HN 0.325 nan 8.210 nan 0.000 0.429 156 P HA -0.114 nan 4.420 nan 0.000 0.217 156 P C -0.222 176.960 177.300 -0.197 0.000 1.150 156 P CA 1.619 64.619 63.100 -0.167 0.000 0.832 156 P CB 0.210 31.753 31.700 -0.260 0.000 0.787 157 Q N -1.185 118.465 119.800 -0.249 0.000 2.991 157 Q HA 0.512 4.852 4.340 0.000 0.000 0.322 157 Q C -0.641 175.280 176.000 -0.133 0.000 0.978 157 Q CA -0.972 54.685 55.803 -0.243 0.000 0.787 157 Q CB 0.557 28.995 28.738 -0.499 0.000 1.492 157 Q HN -0.180 nan 8.270 nan 0.000 0.498 158 K N 0.320 120.683 120.400 -0.062 0.000 2.172 158 K HA 0.670 4.990 4.320 0.000 0.000 0.276 158 K C -0.495 176.137 176.600 0.053 0.000 1.013 158 K CA -0.179 56.095 56.287 -0.021 0.000 0.913 158 K CB 0.771 33.260 32.500 -0.020 0.000 1.055 158 K HN 0.411 nan 8.250 nan 0.000 0.461 159 I N 0.486 121.071 120.570 0.025 0.000 3.239 159 I HA 0.382 4.552 4.170 0.000 0.000 0.314 159 I C -0.441 175.684 176.117 0.012 0.000 1.126 159 I CA -1.032 60.296 61.300 0.047 0.000 0.973 159 I CB 2.590 40.611 38.000 0.034 0.000 1.252 159 I HN 0.633 nan 8.210 nan 0.000 0.463 160 T N -0.590 113.972 114.554 0.013 0.000 2.916 160 T HA 0.663 5.013 4.350 0.000 0.000 0.298 160 T C -0.464 174.244 174.700 0.014 0.000 1.031 160 T CA -0.798 61.302 62.100 -0.000 0.000 0.993 160 T CB 1.754 70.618 68.868 -0.007 0.000 1.045 160 T HN 0.859 nan 8.240 nan 0.000 0.454 161 G N 2.098 110.894 108.800 -0.005 0.000 2.368 161 G HA2 0.622 4.582 3.960 0.000 0.000 0.320 161 G HA3 0.622 4.582 3.960 0.000 0.000 0.320 161 G C -0.938 173.944 174.900 -0.029 0.000 1.158 161 G CA -1.070 44.036 45.100 0.010 0.000 0.912 161 G HN 0.739 nan 8.290 nan 0.000 0.456 162 K N 0.382 120.765 120.400 -0.028 0.000 2.259 162 K HA 0.824 5.144 4.320 0.000 0.000 0.252 162 K C -0.634 175.864 176.600 -0.170 0.000 0.936 162 K CA -1.110 55.135 56.287 -0.070 0.000 0.810 162 K CB 2.174 34.653 32.500 -0.034 0.000 1.143 162 K HN 0.187 nan 8.250 nan 0.000 0.427 163 S N 1.277 116.887 115.700 -0.149 0.000 2.382 163 S HA 0.485 4.955 4.470 0.000 0.000 0.228 163 S C 0.593 175.121 174.600 -0.119 0.000 0.996 163 S CA -0.516 57.564 58.200 -0.199 0.000 1.094 163 S CB 0.930 64.001 63.200 -0.215 0.000 1.209 163 S HN 1.024 nan 8.310 nan 0.000 0.420 164 G N 3.375 112.113 108.800 -0.103 0.000 4.982 164 G HA2 -0.402 3.558 3.960 0.000 0.000 0.351 164 G HA3 -0.402 3.558 3.960 0.000 0.000 0.351 164 G C 0.932 175.805 174.900 -0.045 0.000 1.462 164 G CA 1.670 46.731 45.100 -0.065 0.000 1.248 164 G HN 1.800 nan 8.290 nan 0.000 0.842 165 S N -0.799 114.878 115.700 -0.038 0.000 3.009 165 S HA 0.623 5.093 4.470 0.000 0.000 0.254 165 S C 0.040 174.638 174.600 -0.005 0.000 1.004 165 S CA 0.606 58.794 58.200 -0.021 0.000 1.119 165 S CB 0.723 63.912 63.200 -0.018 0.000 1.075 165 S HN 1.069 nan 8.310 nan 0.000 0.618 166 V N 1.883 121.792 119.914 -0.007 0.000 2.539 166 V HA 0.721 4.841 4.120 0.000 0.000 0.292 166 V C -0.266 175.824 176.094 -0.007 0.000 1.045 166 V CA -0.631 61.687 62.300 0.030 0.000 0.945 166 V CB 1.396 33.254 31.823 0.058 0.000 0.993 166 V HN 0.285 nan 8.190 nan 0.000 0.464 167 R N 3.576 124.081 120.500 0.009 0.000 2.507 167 R HA 0.638 4.978 4.340 0.000 0.000 0.298 167 R C -1.197 175.079 176.300 -0.040 0.000 1.087 167 R CA -0.176 55.913 56.100 -0.018 0.000 0.917 167 R CB 1.134 31.432 30.300 -0.002 0.000 1.173 167 R HN 0.675 nan 8.270 nan 0.000 0.472 168 I N 1.630 122.145 120.570 -0.093 0.000 2.562 168 I HA 0.547 4.717 4.170 0.000 0.000 0.301 168 I C 0.088 176.164 176.117 -0.067 0.000 1.003 168 I CA -1.014 60.213 61.300 -0.122 0.000 1.127 168 I CB 2.139 40.000 38.000 -0.231 0.000 1.304 168 I HN 0.234 nan 8.210 nan 0.000 0.446 169 R N 5.711 126.183 120.500 -0.048 0.000 2.480 169 R HA 0.637 4.977 4.340 0.000 0.000 0.306 169 R C -1.653 174.629 176.300 -0.030 0.000 0.958 169 R CA -0.677 55.404 56.100 -0.031 0.000 0.861 169 R CB 1.483 31.769 30.300 -0.023 0.000 1.171 169 R HN 0.595 nan 8.270 nan 0.000 0.445 170 L N 4.788 125.993 121.223 -0.030 0.000 2.282 170 L HA 0.547 4.887 4.340 0.000 0.000 0.288 170 L C -0.707 176.142 176.870 -0.034 0.000 1.033 170 L CA -0.953 53.867 54.840 -0.032 0.000 0.807 170 L CB 1.784 43.818 42.059 -0.042 0.000 1.209 170 L HN 0.300 nan 8.230 nan 0.000 0.423 171 V N 3.838 123.739 119.914 -0.022 0.000 2.656 171 V HA 0.427 4.547 4.120 0.000 0.000 0.307 171 V C -2.220 173.844 176.094 -0.051 0.000 1.051 171 V CA -1.964 60.306 62.300 -0.050 0.000 0.893 171 V CB 2.194 33.977 31.823 -0.066 0.000 0.999 171 V HN 0.552 nan 8.190 nan 0.000 0.426 172 P HA 0.349 nan 4.420 nan 0.000 0.271 172 P C -0.504 176.710 177.300 -0.143 0.000 1.233 172 P CA 0.439 63.436 63.100 -0.171 0.000 0.795 172 P CB 0.550 32.115 31.700 -0.224 0.000 0.936 173 A N 0.954 123.705 122.820 -0.115 0.000 2.515 173 A HA 0.752 5.072 4.320 0.000 0.000 0.299 173 A C -2.942 174.896 177.584 0.423 0.000 1.179 173 A CA -1.288 50.795 52.037 0.077 0.000 0.656 173 A CB 0.582 19.640 19.000 0.096 0.000 1.306 173 A HN 0.239 nan 8.150 nan 0.000 0.459 174 P HA 0.507 nan 4.420 nan 0.000 0.280 174 P C -0.896 176.674 177.300 0.450 0.000 1.272 174 P CA -0.609 62.957 63.100 0.775 0.000 0.819 174 P CB 0.543 32.637 31.700 0.657 0.000 1.122 175 R N 0.456 121.181 120.500 0.374 0.000 2.543 175 R HA 0.392 4.732 4.340 0.000 0.000 0.277 175 R C 1.250 177.640 176.300 0.151 0.000 1.074 175 R CA 0.809 57.071 56.100 0.270 0.000 1.076 175 R CB -0.454 29.928 30.300 0.137 0.000 0.993 175 R HN 0.879 nan 8.270 nan 0.000 0.459 176 G N 1.309 110.170 108.800 0.101 0.000 2.454 176 G HA2 -0.308 3.652 3.960 0.000 0.000 0.225 176 G HA3 -0.308 3.652 3.960 0.000 0.000 0.225 176 G C 0.516 175.426 174.900 0.017 0.000 1.138 176 G CA 0.225 45.356 45.100 0.052 0.000 0.667 176 G HN 0.555 nan 8.290 nan 0.000 0.512 177 T N 2.874 117.438 114.554 0.017 0.000 4.729 177 T HA 0.456 4.806 4.350 0.000 0.000 0.219 177 T C 0.989 175.598 174.700 -0.151 0.000 0.849 177 T CA 0.655 62.703 62.100 -0.087 0.000 0.968 177 T CB -0.137 68.673 68.868 -0.097 0.000 1.436 177 T HN 1.066 nan 8.240 nan 0.000 1.056 178 G N 2.036 110.782 108.800 -0.091 0.000 2.360 178 G HA2 0.456 4.416 3.960 0.000 0.000 0.279 178 G HA3 0.456 4.416 3.960 0.000 0.000 0.279 178 G C 0.204 175.043 174.900 -0.102 0.000 1.189 178 G CA -0.679 44.371 45.100 -0.083 0.000 0.941 178 G HN 0.771 nan 8.290 nan 0.000 0.445 179 I N 0.542 121.043 120.570 -0.115 0.000 6.340 179 I HA -0.230 3.940 4.170 0.000 0.000 0.126 179 I C 0.341 176.397 176.117 -0.101 0.000 1.427 179 I CA 0.176 61.420 61.300 -0.092 0.000 2.506 179 I CB -0.806 37.172 38.000 -0.037 0.000 2.696 179 I HN 0.336 nan 8.210 nan 0.000 0.291 180 V N 4.063 123.893 119.914 -0.140 0.000 2.370 180 V HA 0.756 4.877 4.120 0.000 0.000 0.279 180 V C 0.763 176.840 176.094 -0.029 0.000 1.280 180 V CA 0.308 62.542 62.300 -0.110 0.000 1.392 180 V CB 0.311 32.016 31.823 -0.196 0.000 1.464 180 V HN 0.736 nan 8.190 nan 0.000 0.525 181 A N 1.262 124.079 122.820 -0.006 0.000 2.437 181 A HA 1.008 5.328 4.320 0.000 0.000 0.292 181 A C 0.331 177.953 177.584 0.063 0.000 1.173 181 A CA -0.276 51.782 52.037 0.034 0.000 0.785 181 A CB 1.303 20.316 19.000 0.021 0.000 1.351 181 A HN 1.022 nan 8.150 nan 0.000 0.431 182 A N 0.655 123.549 122.820 0.123 0.000 2.429 182 A HA 0.517 4.837 4.320 0.000 0.000 0.242 182 A C -1.047 176.600 177.584 0.104 0.000 1.088 182 A CA -0.437 51.678 52.037 0.130 0.000 0.784 182 A CB -0.411 18.726 19.000 0.227 0.000 1.038 182 A HN 0.603 nan 8.150 nan 0.000 0.501 183 P HA -0.179 nan 4.420 nan 0.000 0.219 183 P C 1.353 178.694 177.300 0.068 0.000 1.146 183 P CA 1.457 64.586 63.100 0.049 0.000 0.808 183 P CB -0.058 31.654 31.700 0.020 0.000 0.779 184 I N 0.189 120.826 120.570 0.111 0.000 2.193 184 I HA -0.089 4.081 4.170 0.000 0.000 0.240 184 I C -0.411 175.796 176.117 0.149 0.000 1.084 184 I CA 1.436 62.828 61.300 0.152 0.000 1.365 184 I CB -2.151 36.003 38.000 0.256 0.000 1.064 184 I HN 0.028 nan 8.210 nan 0.000 0.410 185 P HA -0.110 nan 4.420 nan 0.000 0.217 185 P C 1.501 178.822 177.300 0.034 0.000 1.154 185 P CA 1.156 64.264 63.100 0.012 0.000 0.841 185 P CB -0.012 31.635 31.700 -0.089 0.000 0.788 186 K N 0.440 120.874 120.400 0.056 0.000 2.052 186 K HA -0.270 4.050 4.320 0.000 0.000 0.215 186 K C 2.124 178.774 176.600 0.084 0.000 1.053 186 K CA 1.840 58.160 56.287 0.056 0.000 0.934 186 K CB -0.280 32.253 32.500 0.055 0.000 0.717 186 K HN -0.198 nan 8.250 nan 0.000 0.450 187 K N 0.425 120.872 120.400 0.079 0.000 2.063 187 K HA -0.123 4.198 4.320 0.000 0.000 0.208 187 K C 2.091 178.743 176.600 0.086 0.000 1.048 187 K CA 1.323 57.664 56.287 0.090 0.000 0.928 187 K CB -0.480 32.016 32.500 -0.007 0.000 0.713 187 K HN 0.106 nan 8.250 nan 0.000 0.442 188 V N 1.604 121.534 119.914 0.026 0.000 2.358 188 V HA -0.213 3.907 4.120 0.000 0.000 0.246 188 V C 2.447 178.626 176.094 0.142 0.000 1.047 188 V CA 1.281 63.609 62.300 0.047 0.000 1.035 188 V CB -0.354 31.495 31.823 0.044 0.000 0.658 188 V HN 0.201 nan 8.190 nan 0.000 0.452 189 L N -0.385 120.900 121.223 0.103 0.000 2.017 189 L HA -0.260 4.080 4.340 0.000 0.000 0.208 189 L C 2.748 179.690 176.870 0.120 0.000 1.073 189 L CA 1.822 56.712 54.840 0.083 0.000 0.745 189 L CB -0.731 41.349 42.059 0.035 0.000 0.894 189 L HN 0.380 nan 8.230 nan 0.000 0.432 190 Q N -0.564 119.335 119.800 0.165 0.000 2.061 190 Q HA -0.222 4.118 4.340 0.000 0.000 0.204 190 Q C 2.072 178.157 176.000 0.142 0.000 0.984 190 Q CA 1.611 57.498 55.803 0.140 0.000 0.846 190 Q CB -0.339 28.498 28.738 0.166 0.000 0.902 190 Q HN 0.349 nan 8.270 nan 0.000 0.421 191 F N 0.310 120.279 119.950 0.032 0.000 2.583 191 F HA -0.087 4.440 4.527 0.000 0.000 0.297 191 F C 1.956 177.782 175.800 0.044 0.000 1.131 191 F CA 0.824 58.850 58.000 0.043 0.000 1.467 191 F CB -0.279 38.756 39.000 0.058 0.000 1.097 191 F HN 0.097 nan 8.300 nan 0.000 0.586 192 A N -0.976 121.949 122.820 0.174 0.000 1.973 192 A HA 0.483 4.803 4.320 0.000 0.000 0.210 192 A C 2.075 179.678 177.584 0.032 0.000 1.200 192 A CA 0.926 53.017 52.037 0.089 0.000 0.707 192 A CB -0.519 18.514 19.000 0.055 0.000 0.862 192 A HN 0.493 nan 8.150 nan 0.000 0.461 193 G N -1.607 107.207 108.800 0.022 0.000 2.184 193 G HA2 -0.138 3.822 3.960 0.000 0.000 0.206 193 G HA3 -0.138 3.822 3.960 0.000 0.000 0.206 193 G C 0.093 174.984 174.900 -0.014 0.000 0.995 193 G CA -0.089 45.010 45.100 -0.002 0.000 0.651 193 G HN 0.874 nan 8.290 nan 0.000 0.511 194 V N 1.292 121.197 119.914 -0.014 0.000 2.479 194 V HA 0.270 4.390 4.120 0.000 0.000 0.281 194 V C 1.337 177.415 176.094 -0.028 0.000 1.031 194 V CA 0.961 63.240 62.300 -0.036 0.000 1.038 194 V CB 1.237 33.036 31.823 -0.040 0.000 0.981 194 V HN 0.505 nan 8.190 nan 0.000 0.478 195 Q N 1.692 121.473 119.800 -0.032 0.000 2.373 195 Q HA 0.169 4.509 4.340 0.000 0.000 0.210 195 Q C -0.475 175.506 176.000 -0.032 0.000 0.913 195 Q CA 0.486 56.280 55.803 -0.015 0.000 0.911 195 Q CB 0.653 29.400 28.738 0.016 0.000 1.040 195 Q HN 0.812 nan 8.270 nan 0.000 0.521 196 D N 0.989 121.345 120.400 -0.073 0.000 2.736 196 D HA 0.440 5.080 4.640 0.000 0.000 0.243 196 D C -0.694 175.518 176.300 -0.147 0.000 1.304 196 D CA -0.286 53.651 54.000 -0.105 0.000 0.934 196 D CB 1.956 42.719 40.800 -0.060 0.000 1.382 196 D HN 0.149 nan 8.370 nan 0.000 0.571 197 I N -2.028 118.449 120.570 -0.154 0.000 2.752 197 I HA 0.387 4.557 4.170 0.000 0.000 0.290 197 I C -1.627 174.417 176.117 -0.122 0.000 1.507 197 I CA -1.107 60.131 61.300 -0.105 0.000 1.038 197 I CB 1.327 39.284 38.000 -0.072 0.000 1.390 197 I HN 0.006 nan 8.210 nan 0.000 0.435 198 Y N 2.486 122.730 120.300 -0.093 0.000 2.301 198 Y HA 0.652 5.202 4.550 0.000 0.000 0.325 198 Y C 0.915 176.775 175.900 -0.066 0.000 1.203 198 Y CA -0.061 57.995 58.100 -0.073 0.000 1.255 198 Y CB 1.772 40.178 38.460 -0.089 0.000 1.232 198 Y HN 0.666 nan 8.280 nan 0.000 0.501 199 T N -1.314 113.305 114.554 0.108 0.000 2.876 199 T HA 0.572 4.922 4.350 0.000 0.000 0.289 199 T C -0.695 174.035 174.700 0.051 0.000 1.014 199 T CA -1.024 61.103 62.100 0.045 0.000 0.986 199 T CB 1.658 70.531 68.868 0.008 0.000 1.021 199 T HN 0.480 nan 8.240 nan 0.000 0.458 200 S N 1.523 117.237 115.700 0.023 0.000 2.596 200 S HA 0.639 5.109 4.470 0.000 0.000 0.318 200 S C -0.603 174.009 174.600 0.020 0.000 1.097 200 S CA -0.596 57.618 58.200 0.022 0.000 1.080 200 S CB 0.908 64.110 63.200 0.003 0.000 0.991 200 S HN 0.908 nan 8.310 nan 0.000 0.471 201 S N 3.937 119.667 115.700 0.051 0.000 2.472 201 S HA 0.596 5.066 4.470 0.000 0.000 0.303 201 S C -1.360 173.284 174.600 0.074 0.000 1.099 201 S CA -0.632 57.617 58.200 0.082 0.000 1.077 201 S CB 0.727 64.049 63.200 0.204 0.000 1.031 201 S HN 0.755 nan 8.310 nan 0.000 0.487 202 Q N 2.364 122.203 119.800 0.065 0.000 2.310 202 Q HA 0.492 4.832 4.340 0.000 0.000 0.270 202 Q C 0.049 176.077 176.000 0.048 0.000 1.025 202 Q CA -0.423 55.406 55.803 0.042 0.000 0.772 202 Q CB 1.230 29.979 28.738 0.018 0.000 1.253 202 Q HN 1.219 nan 8.270 nan 0.000 0.450 203 G N 1.503 110.323 108.800 0.034 0.000 3.347 203 G HA2 -0.212 3.748 3.960 0.000 0.000 0.597 203 G HA3 -0.212 3.748 3.960 0.000 0.000 0.597 203 G C 0.078 174.992 174.900 0.024 0.000 0.831 203 G CA -0.337 44.775 45.100 0.020 0.000 0.778 203 G HN 1.409 nan 8.290 nan 0.000 0.459 204 C N 2.554 121.849 119.300 -0.008 0.000 1.333 204 C HA -0.023 4.437 4.460 0.000 0.000 0.185 204 C C 1.552 176.509 174.990 -0.056 0.000 0.722 204 C CA 1.681 60.677 59.018 -0.037 0.000 3.431 204 C CB -1.327 26.395 27.740 -0.031 0.000 2.017 204 C HN 1.857 nan 8.230 nan 0.000 0.277 205 T N 4.809 119.257 114.554 -0.176 0.000 2.966 205 T HA 0.089 4.439 4.350 0.000 0.000 0.254 205 T C 1.689 176.143 174.700 -0.411 0.000 0.961 205 T CA 0.528 62.366 62.100 -0.437 0.000 0.915 205 T CB -0.177 68.248 68.868 -0.738 0.000 1.186 205 T HN 0.854 nan 8.240 nan 0.000 0.505 206 R N 1.813 122.161 120.500 -0.253 0.000 2.154 206 R HA -0.081 4.259 4.340 0.000 0.000 0.248 206 R C 0.323 176.512 176.300 -0.185 0.000 1.155 206 R CA 1.259 57.237 56.100 -0.202 0.000 0.979 206 R CB -0.571 29.650 30.300 -0.130 0.000 0.869 206 R HN 0.120 nan 8.270 nan 0.000 0.452 207 T N 2.010 116.470 114.554 -0.156 0.000 4.622 207 T HA 0.021 4.371 4.350 0.000 0.000 0.223 207 T C 0.874 175.482 174.700 -0.154 0.000 0.939 207 T CA 0.003 62.027 62.100 -0.127 0.000 1.070 207 T CB -0.056 68.762 68.868 -0.083 0.000 1.391 207 T HN 0.318 nan 8.240 nan 0.000 1.063 208 R N 1.605 121.980 120.500 -0.209 0.000 2.117 208 R HA -0.156 4.184 4.340 0.000 0.000 0.243 208 R C 2.511 178.615 176.300 -0.327 0.000 1.143 208 R CA 1.909 57.872 56.100 -0.227 0.000 0.968 208 R CB -0.657 29.493 30.300 -0.249 0.000 0.863 208 R HN 0.623 nan 8.270 nan 0.000 0.444 209 G N 0.306 108.791 108.800 -0.524 0.000 2.491 209 G HA2 -0.333 3.627 3.960 0.000 0.000 0.218 209 G HA3 -0.333 3.627 3.960 0.000 0.000 0.218 209 G C 1.184 175.868 174.900 -0.360 0.000 1.180 209 G CA 1.168 45.764 45.100 -0.839 0.000 0.774 209 G HN 0.481 nan 8.290 nan 0.000 0.562 210 N N -0.902 117.679 118.700 -0.198 0.000 2.223 210 N HA -0.088 4.652 4.740 0.000 0.000 0.185 210 N C 1.901 177.388 175.510 -0.039 0.000 1.016 210 N CA 0.527 53.502 53.050 -0.126 0.000 0.863 210 N CB -0.152 38.287 38.487 -0.080 0.000 0.983 210 N HN 0.271 nan 8.380 nan 0.000 0.429 211 F N 1.617 121.455 119.950 -0.185 0.000 2.075 211 F HA -0.077 4.450 4.527 0.000 0.000 0.297 211 F C 1.911 177.653 175.800 -0.097 0.000 1.113 211 F CA 1.149 59.072 58.000 -0.129 0.000 1.218 211 F CB -0.418 38.504 39.000 -0.129 0.000 0.984 211 F HN -0.027 nan 8.300 nan 0.000 0.472 212 L N -0.272 120.956 121.223 0.009 0.000 2.017 212 L HA -0.256 4.084 4.340 0.000 0.000 0.208 212 L C 2.372 179.256 176.870 0.023 0.000 1.073 212 L CA 1.542 56.375 54.840 -0.012 0.000 0.745 212 L CB -0.886 41.159 42.059 -0.024 0.000 0.894 212 L HN 0.046 nan 8.230 nan 0.000 0.432 213 K N 0.303 120.678 120.400 -0.041 0.000 2.103 213 K HA -0.186 4.134 4.320 0.000 0.000 0.207 213 K C 2.236 178.882 176.600 0.076 0.000 1.048 213 K CA 1.468 57.740 56.287 -0.025 0.000 0.930 213 K CB -0.271 32.069 32.500 -0.267 0.000 0.716 213 K HN 0.339 nan 8.250 nan 0.000 0.444 214 A N 0.906 123.689 122.820 -0.062 0.000 1.872 214 A HA -0.117 4.203 4.320 0.000 0.000 0.214 214 A C 2.270 179.862 177.584 0.013 0.000 1.187 214 A CA 1.813 53.812 52.037 -0.062 0.000 0.614 214 A CB -0.886 18.009 19.000 -0.175 0.000 0.826 214 A HN 0.213 nan 8.150 nan 0.000 0.442 215 T N -1.086 113.425 114.554 -0.072 0.000 2.622 215 T HA -0.225 4.125 4.350 0.000 0.000 0.266 215 T C 1.804 176.569 174.700 0.109 0.000 1.047 215 T CA 1.891 63.965 62.100 -0.043 0.000 1.159 215 T CB -0.584 68.234 68.868 -0.082 0.000 0.863 215 T HN 0.578 nan 8.240 nan 0.000 0.422 216 Y N 0.859 121.196 120.300 0.062 0.000 2.081 216 Y HA -0.300 4.250 4.550 0.000 0.000 0.280 216 Y C 2.217 178.198 175.900 0.135 0.000 1.163 216 Y CA 1.338 59.506 58.100 0.113 0.000 1.135 216 Y CB -0.786 37.780 38.460 0.176 0.000 0.970 216 Y HN 0.207 nan 8.280 nan 0.000 0.498 217 Y N 0.133 120.588 120.300 0.260 0.000 2.165 217 Y HA -0.248 4.302 4.550 0.000 0.000 0.286 217 Y C 2.748 178.632 175.900 -0.026 0.000 1.155 217 Y CA 1.410 59.574 58.100 0.106 0.000 1.164 217 Y CB -1.291 37.255 38.460 0.144 0.000 0.978 217 Y HN 0.312 nan 8.280 nan 0.000 0.513 218 A N -0.152 122.749 122.820 0.135 0.000 1.841 218 A HA -0.211 4.109 4.320 0.000 0.000 0.216 218 A C 2.178 179.749 177.584 -0.022 0.000 1.199 218 A CA 1.863 53.923 52.037 0.038 0.000 0.621 218 A CB -1.228 17.775 19.000 0.005 0.000 0.835 218 A HN 0.339 nan 8.150 nan 0.000 0.445 219 L N -0.380 120.813 121.223 -0.051 0.000 2.089 219 L HA -0.235 4.105 4.340 0.000 0.000 0.213 219 L C 2.928 179.722 176.870 -0.127 0.000 1.079 219 L CA 2.048 56.836 54.840 -0.087 0.000 0.758 219 L CB -0.995 41.013 42.059 -0.085 0.000 0.891 219 L HN 0.455 nan 8.230 nan 0.000 0.433 220 A N -0.950 121.741 122.820 -0.214 0.000 1.873 220 A HA -0.153 4.167 4.320 0.000 0.000 0.215 220 A C 1.847 179.386 177.584 -0.076 0.000 1.186 220 A CA 1.351 53.251 52.037 -0.230 0.000 0.616 220 A CB -0.575 18.160 19.000 -0.442 0.000 0.823 220 A HN 0.497 nan 8.150 nan 0.000 0.442 221 N N 0.382 119.052 118.700 -0.049 0.000 2.680 221 N HA -0.065 4.676 4.740 0.000 0.000 0.197 221 N C 0.958 176.492 175.510 0.040 0.000 1.288 221 N CA 1.133 54.191 53.050 0.014 0.000 0.924 221 N CB -0.328 38.177 38.487 0.029 0.000 1.025 221 N HN 0.529 nan 8.380 nan 0.000 0.447 222 T N -0.719 113.837 114.554 0.002 0.000 2.851 222 T HA -0.049 4.301 4.350 0.000 0.000 0.262 222 T C 1.511 176.153 174.700 -0.097 0.000 1.043 222 T CA 0.773 62.834 62.100 -0.066 0.000 1.140 222 T CB -0.177 68.602 68.868 -0.148 0.000 0.872 222 T HN 0.270 nan 8.240 nan 0.000 0.446 223 Y N 1.170 121.482 120.300 0.020 0.000 2.337 223 Y HA 0.134 4.684 4.550 0.000 0.000 0.293 223 Y C 2.630 178.610 175.900 0.133 0.000 1.123 223 Y CA 0.538 58.691 58.100 0.089 0.000 1.201 223 Y CB -0.129 38.356 38.460 0.043 0.000 1.011 223 Y HN -0.013 nan 8.280 nan 0.000 0.545 224 R N -0.542 120.087 120.500 0.216 0.000 2.159 224 R HA -0.220 4.120 4.340 0.000 0.000 0.237 224 R C 0.062 176.464 176.300 0.170 0.000 1.131 224 R CA 0.783 56.977 56.100 0.156 0.000 0.982 224 R CB -0.503 29.846 30.300 0.082 0.000 0.868 224 R HN 0.190 nan 8.270 nan 0.000 0.453 225 Y N 1.991 122.304 120.300 0.022 0.000 2.584 225 Y HA 0.108 4.658 4.550 0.000 0.000 0.351 225 Y C -0.680 175.211 175.900 -0.014 0.000 1.030 225 Y CA -1.490 56.599 58.100 -0.018 0.000 1.332 225 Y CB 0.255 38.673 38.460 -0.069 0.000 1.148 225 Y HN 0.016 nan 8.280 nan 0.000 0.528 226 L N 8.366 129.821 121.223 0.385 0.000 2.515 226 L HA 0.205 4.545 4.340 0.000 0.000 0.281 226 L C 0.437 177.446 176.870 0.232 0.000 1.131 226 L CA 0.169 55.175 54.840 0.276 0.000 0.905 226 L CB -0.661 41.475 42.059 0.127 0.000 1.246 226 L HN 0.741 nan 8.230 nan 0.000 0.463 227 T N 3.006 117.566 114.554 0.011 0.000 2.849 227 T HA 0.539 4.889 4.350 0.000 0.000 0.276 227 T C -1.733 172.994 174.700 0.044 0.000 0.971 227 T CA -1.105 60.934 62.100 -0.102 0.000 0.949 227 T CB 1.095 69.731 68.868 -0.386 0.000 1.093 227 T HN 0.492 nan 8.240 nan 0.000 0.545 228 P HA 0.003 nan 4.420 nan 0.000 0.219 228 P C 0.720 178.254 177.300 0.389 0.000 1.154 228 P CA 0.868 64.250 63.100 0.469 0.000 0.826 228 P CB -0.157 31.766 31.700 0.371 0.000 0.795 229 D N -1.251 119.238 120.400 0.149 0.000 2.488 229 D HA -0.054 4.586 4.640 0.000 0.000 0.260 229 D C 0.484 176.968 176.300 0.307 0.000 1.273 229 D CA 0.218 54.300 54.000 0.136 0.000 0.912 229 D CB -0.347 40.464 40.800 0.019 0.000 0.982 229 D HN 0.088 nan 8.370 nan 0.000 0.492 230 F N -1.416 118.648 119.950 0.189 0.000 2.022 230 F HA 0.241 4.768 4.527 0.000 0.000 0.211 230 F C 1.313 177.296 175.800 0.305 0.000 1.278 230 F CA -1.267 56.836 58.000 0.172 0.000 1.261 230 F CB -0.956 38.115 39.000 0.119 0.000 1.929 230 F HN 0.070 nan 8.300 nan 0.000 0.136 231 W N 0.437 121.897 121.300 0.267 0.000 0.900 231 W HA -0.320 4.340 4.660 0.000 0.000 0.229 231 W C 1.522 178.093 176.519 0.086 0.000 1.073 231 W CA 1.382 58.812 57.345 0.141 0.000 1.115 231 W CB -1.465 28.063 29.460 0.114 0.000 1.738 231 W HN 0.559 nan 8.180 nan 0.000 0.519 232 G N 0.368 109.424 108.800 0.425 0.000 2.332 232 G HA2 0.240 4.200 3.960 0.000 0.000 0.311 232 G HA3 0.240 4.200 3.960 0.000 0.000 0.311 232 G C -0.393 174.623 174.900 0.193 0.000 1.392 232 G CA 0.662 45.907 45.100 0.242 0.000 1.110 232 G HN 0.030 nan 8.290 nan 0.000 0.594 233 K N 1.005 121.473 120.400 0.113 0.000 2.270 233 K HA 0.455 4.775 4.320 0.000 0.000 0.255 233 K C -1.686 174.936 176.600 0.038 0.000 0.936 233 K CA -1.761 54.571 56.287 0.075 0.000 0.809 233 K CB 1.171 33.711 32.500 0.067 0.000 1.131 233 K HN 0.386 nan 8.250 nan 0.000 0.427 234 P HA 0.021 nan 4.420 nan 0.000 0.270 234 P C -1.107 176.192 177.300 -0.001 0.000 1.221 234 P CA -0.121 62.967 63.100 -0.019 0.000 0.788 234 P CB 0.515 32.187 31.700 -0.046 0.000 0.904 235 E N 0.527 120.725 120.200 -0.003 0.000 1.993 235 E HA 0.121 4.471 4.350 0.000 0.000 0.271 235 E C -0.007 176.607 176.600 0.023 0.000 1.008 235 E CA -0.400 56.010 56.400 0.018 0.000 0.814 235 E CB -0.168 29.549 29.700 0.029 0.000 1.098 235 E HN 0.279 nan 8.360 nan 0.000 0.407 236 D N 3.020 123.435 120.400 0.024 0.000 2.703 236 D HA -0.115 4.525 4.640 0.000 0.000 0.225 236 D C -0.295 176.042 176.300 0.061 0.000 1.119 236 D CA 0.981 55.001 54.000 0.033 0.000 0.845 236 D CB 0.433 41.254 40.800 0.034 0.000 1.182 236 D HN 0.355 nan 8.370 nan 0.000 0.493 237 N N 1.924 120.676 118.700 0.086 0.000 2.972 237 N HA 0.250 4.990 4.740 0.000 0.000 0.262 237 N C -1.051 174.571 175.510 0.188 0.000 1.478 237 N CA -0.560 52.583 53.050 0.156 0.000 0.841 237 N CB 1.392 40.032 38.487 0.254 0.000 1.512 237 N HN 0.384 nan 8.380 nan 0.000 0.548 238 E N 1.122 121.456 120.200 0.223 0.000 2.187 238 E HA 0.344 4.694 4.350 0.000 0.000 0.268 238 E C -0.459 176.295 176.600 0.256 0.000 0.896 238 E CA -0.658 55.864 56.400 0.203 0.000 0.766 238 E CB 1.793 31.576 29.700 0.138 0.000 1.142 238 E HN 0.363 nan 8.360 nan 0.000 0.408 239 L N 5.686 127.072 121.223 0.271 0.000 2.628 239 L HA -0.037 4.303 4.340 0.000 0.000 0.274 239 L C -1.066 175.915 176.870 0.184 0.000 1.209 239 L CA -0.665 54.351 54.840 0.292 0.000 0.930 239 L CB 0.040 42.254 42.059 0.258 0.000 1.183 239 L HN 0.353 nan 8.230 nan 0.000 0.492 240 P HA -0.220 nan 4.420 nan 0.000 0.225 240 P C 1.078 178.291 177.300 -0.145 0.000 1.141 240 P CA 1.489 64.478 63.100 -0.184 0.000 0.774 240 P CB 0.081 31.465 31.700 -0.527 0.000 0.760 241 F N 1.015 120.940 119.950 -0.041 0.000 2.188 241 F HA 0.027 4.554 4.527 0.000 0.000 0.289 241 F C 2.336 178.185 175.800 0.082 0.000 1.082 241 F CA 0.934 58.937 58.000 0.005 0.000 1.282 241 F CB -1.098 37.899 39.000 -0.004 0.000 1.060 241 F HN -0.174 nan 8.300 nan 0.000 0.493 242 E N -0.149 120.224 120.200 0.288 0.000 2.463 242 E HA -0.087 4.263 4.350 0.000 0.000 0.201 242 E C 1.837 178.537 176.600 0.166 0.000 1.045 242 E CA 0.982 57.497 56.400 0.192 0.000 0.872 242 E CB -0.841 28.950 29.700 0.151 0.000 0.797 242 E HN 0.355 nan 8.360 nan 0.000 0.538 243 T N -0.247 114.438 114.554 0.219 0.000 2.983 243 T HA 0.052 4.402 4.350 0.000 0.000 0.250 243 T C 0.850 175.652 174.700 0.171 0.000 1.037 243 T CA 0.308 62.530 62.100 0.204 0.000 1.142 243 T CB -0.036 69.018 68.868 0.310 0.000 0.876 243 T HN 0.060 nan 8.240 nan 0.000 0.455 244 F N 1.414 121.332 119.950 -0.053 0.000 2.664 244 F HA 0.404 4.931 4.527 0.000 0.000 0.303 244 F C 2.201 177.989 175.800 -0.020 0.000 1.092 244 F CA -0.848 57.123 58.000 -0.049 0.000 1.305 244 F CB -0.751 38.179 39.000 -0.116 0.000 1.054 244 F HN 0.061 nan 8.300 nan 0.000 0.565 245 S N 1.074 116.870 115.700 0.160 0.000 2.407 245 S HA -0.353 4.117 4.470 0.000 0.000 0.244 245 S C 2.038 176.656 174.600 0.030 0.000 1.077 245 S CA 2.523 60.783 58.200 0.100 0.000 1.159 245 S CB -0.260 63.031 63.200 0.152 0.000 1.045 245 S HN 0.574 nan 8.310 nan 0.000 0.438 246 E N -0.153 120.099 120.200 0.086 0.000 2.065 246 E HA -0.203 4.147 4.350 0.000 0.000 0.201 246 E C 1.811 178.422 176.600 0.019 0.000 1.016 246 E CA 1.737 58.191 56.400 0.090 0.000 0.818 246 E CB -0.475 29.261 29.700 0.060 0.000 0.749 246 E HN 0.706 nan 8.360 nan 0.000 0.453 247 F N 1.753 121.644 119.950 -0.098 0.000 2.046 247 F HA -0.188 4.339 4.527 0.000 0.000 0.297 247 F C 1.869 177.514 175.800 -0.259 0.000 1.123 247 F CA 1.395 59.316 58.000 -0.132 0.000 1.199 247 F CB -0.398 38.557 39.000 -0.076 0.000 0.972 247 F HN -0.095 nan 8.300 nan 0.000 0.474 248 L N 0.060 120.953 121.223 -0.550 0.000 2.683 248 L HA -0.271 4.069 4.340 0.000 0.000 0.236 248 L C 1.005 177.321 176.870 -0.923 0.000 1.179 248 L CA 0.965 55.329 54.840 -0.795 0.000 0.822 248 L CB -0.997 40.696 42.059 -0.610 0.000 0.952 248 L HN 0.431 nan 8.230 nan 0.000 0.455 249 H N -2.980 115.873 119.070 -0.362 0.000 2.923 249 H HA 0.194 4.750 4.556 0.000 0.000 0.268 249 H C 1.746 176.908 175.328 -0.276 0.000 1.148 249 H CA 0.129 56.023 56.048 -0.256 0.000 1.146 249 H CB 0.302 29.980 29.762 -0.140 0.000 1.607 249 H HN 0.114 nan 8.280 nan 0.000 0.566 250 T N 1.068 115.393 114.554 -0.382 0.000 2.755 250 T HA -0.040 4.310 4.350 0.000 0.000 0.251 250 T C 1.984 176.545 174.700 -0.232 0.000 1.044 250 T CA 0.600 62.536 62.100 -0.273 0.000 1.154 250 T CB 0.387 69.094 68.868 -0.269 0.000 0.866 250 T HN 0.154 nan 8.240 nan 0.000 0.416 251 K N 1.969 122.159 120.400 -0.350 0.000 2.288 251 K HA 0.220 4.540 4.320 0.000 0.000 0.201 251 K C 2.128 178.635 176.600 -0.156 0.000 1.048 251 K CA 0.715 56.891 56.287 -0.185 0.000 0.956 251 K CB -0.478 31.919 32.500 -0.171 0.000 0.746 251 K HN 0.328 nan 8.250 nan 0.000 0.461 252 A N 1.129 123.822 122.820 -0.212 0.000 2.235 252 A HA -0.030 4.290 4.320 0.000 0.000 0.208 252 A C 0.796 178.332 177.584 -0.081 0.000 1.172 252 A CA 0.480 52.438 52.037 -0.133 0.000 0.786 252 A CB 0.008 18.927 19.000 -0.135 0.000 0.804 252 A HN 0.290 nan 8.150 nan 0.000 0.479 253 Q N 0.000 119.751 119.800 -0.082 0.000 2.315 253 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 253 Q CA 0.000 55.773 55.803 -0.051 0.000 1.022 253 Q CB 0.000 28.712 28.738 -0.044 0.000 1.108 253 Q HN 0.000 nan 8.270 nan 0.000 0.481