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 2qpn_1_A DATA FIRST_RESID 21 DATA SEQUENCE KLTFKTDLEK LEREKAAQIG VAIVDPQGEI VAGHRMAQRF AMCSTFKFPL DATA SEQUENCE AALVFERIDS GTERGDRKLS YGPDMIVEWS PATERFLASG HMTVLEAAQA DATA SEQUENCE AVQLSDNGAT NLLLREIGGP AAMTQYFRKI GDSVSRLDRK EPEMGDNTPG DATA SEQUENCE DLRDTTTPIA MARTVAKVLY GGALTSTSTH TIERWLIGNQ TGDATLRAGF DATA SEQUENCE PKDWVVGEKT GTCANGGRND IGFFKAQERD YAVAVYTTAP KLSAVERDEL DATA SEQUENCE VASVGQVITQ LILST 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 21 K HA 0.000 nan 4.320 nan 0.000 0.191 21 K C 0.000 176.707 176.600 0.178 0.000 0.988 21 K CA 0.000 56.373 56.287 0.143 0.000 0.838 21 K CB 0.000 32.525 32.500 0.041 0.000 1.064 22 L N 1.242 122.537 121.223 0.119 0.000 2.477 22 L HA 0.114 4.451 4.340 -0.005 0.000 0.220 22 L C 1.775 178.704 176.870 0.098 0.000 1.106 22 L CA 1.222 56.129 54.840 0.112 0.000 0.851 22 L CB -0.047 42.059 42.059 0.079 0.000 0.994 22 L HN 0.127 nan 8.230 nan 0.000 0.462 23 T N -0.316 114.297 114.554 0.099 0.000 2.684 23 T HA -0.244 4.103 4.350 -0.005 0.000 0.267 23 T C 1.672 176.434 174.700 0.104 0.000 1.036 23 T CA 1.842 63.991 62.100 0.082 0.000 1.148 23 T CB -0.400 68.513 68.868 0.076 0.000 0.863 23 T HN 0.264 nan 8.240 nan 0.000 0.436 24 F N 1.986 121.938 119.950 0.003 0.000 2.051 24 F HA -0.059 4.465 4.527 -0.006 0.000 0.296 24 F C 2.435 178.215 175.800 -0.032 0.000 1.122 24 F CA 1.747 59.743 58.000 -0.005 0.000 1.201 24 F CB -0.208 38.804 39.000 0.020 0.000 0.978 24 F HN -0.059 nan 8.300 nan 0.000 0.472 25 K N -0.422 120.068 120.400 0.151 0.000 2.032 25 K HA -0.174 4.143 4.320 -0.005 0.000 0.209 25 K C 1.961 178.505 176.600 -0.093 0.000 1.048 25 K CA 2.152 58.447 56.287 0.014 0.000 0.927 25 K CB -0.539 32.065 32.500 0.173 0.000 0.712 25 K HN 0.297 nan 8.250 nan 0.000 0.441 26 T N 1.422 115.964 114.554 -0.020 0.000 2.720 26 T HA -0.137 4.210 4.350 -0.005 0.000 0.268 26 T C 1.226 175.875 174.700 -0.085 0.000 1.037 26 T CA 1.761 63.842 62.100 -0.031 0.000 1.144 26 T CB -0.354 68.514 68.868 0.001 0.000 0.864 26 T HN 0.329 nan 8.240 nan 0.000 0.444 27 D N 0.828 121.159 120.400 -0.115 0.000 2.149 27 D HA 0.049 4.686 4.640 -0.005 0.000 0.201 27 D C 2.122 178.293 176.300 -0.216 0.000 0.972 27 D CA 0.579 54.497 54.000 -0.137 0.000 0.835 27 D CB -0.325 40.405 40.800 -0.117 0.000 0.966 27 D HN 0.310 nan 8.370 nan 0.000 0.476 28 L N 0.618 121.620 121.223 -0.367 0.000 2.093 28 L HA -0.104 4.233 4.340 -0.005 0.000 0.208 28 L C 2.181 178.864 176.870 -0.311 0.000 1.085 28 L CA 1.018 55.587 54.840 -0.452 0.000 0.755 28 L CB -0.287 41.264 42.059 -0.846 0.000 0.904 28 L HN 0.006 nan 8.230 nan 0.000 0.435 29 E N 0.081 120.142 120.200 -0.232 0.000 2.150 29 E HA -0.235 4.112 4.350 -0.005 0.000 0.193 29 E C 2.101 178.671 176.600 -0.050 0.000 0.985 29 E CA 0.786 57.144 56.400 -0.070 0.000 0.814 29 E CB 0.054 29.757 29.700 0.004 0.000 0.752 29 E HN 0.330 nan 8.360 nan 0.000 0.466 30 K N 1.181 121.539 120.400 -0.069 0.000 2.057 30 K HA -0.139 4.178 4.320 -0.005 0.000 0.206 30 K C 2.110 178.679 176.600 -0.052 0.000 1.050 30 K CA 0.832 57.089 56.287 -0.049 0.000 0.935 30 K CB -0.029 32.441 32.500 -0.050 0.000 0.715 30 K HN 0.079 nan 8.250 nan 0.000 0.439 31 L N 1.065 122.242 121.223 -0.077 0.000 2.042 31 L HA -0.206 4.131 4.340 -0.005 0.000 0.210 31 L C 2.398 179.243 176.870 -0.041 0.000 1.076 31 L CA 1.567 56.367 54.840 -0.068 0.000 0.749 31 L CB -0.411 41.591 42.059 -0.096 0.000 0.893 31 L HN 0.309 nan 8.230 nan 0.000 0.432 32 E N -0.234 119.947 120.200 -0.032 0.000 2.077 32 E HA -0.224 4.123 4.350 -0.005 0.000 0.193 32 E C 2.370 178.977 176.600 0.012 0.000 0.989 32 E CA 1.064 57.470 56.400 0.010 0.000 0.800 32 E CB -0.043 29.688 29.700 0.052 0.000 0.746 32 E HN 0.445 nan 8.360 nan 0.000 0.452 33 R N 0.708 121.210 120.500 0.004 0.000 2.075 33 R HA -0.095 4.242 4.340 -0.005 0.000 0.232 33 R C 2.172 178.471 176.300 -0.002 0.000 1.126 33 R CA 1.112 57.215 56.100 0.005 0.000 0.963 33 R CB -0.107 30.195 30.300 0.002 0.000 0.858 33 R HN 0.221 nan 8.270 nan 0.000 0.435 34 E N 0.161 120.355 120.200 -0.010 0.000 2.216 34 E HA -0.070 4.277 4.350 -0.005 0.000 0.192 34 E C 1.214 177.806 176.600 -0.012 0.000 0.988 34 E CA 0.632 57.024 56.400 -0.013 0.000 0.834 34 E CB 0.318 30.005 29.700 -0.021 0.000 0.772 34 E HN 0.062 nan 8.360 nan 0.000 0.479 35 K N -0.370 120.023 120.400 -0.011 0.000 2.358 35 K HA 0.253 4.571 4.320 -0.005 0.000 0.200 35 K C 0.226 176.827 176.600 0.002 0.000 1.030 35 K CA 0.197 56.479 56.287 -0.009 0.000 1.097 35 K CB 1.106 33.596 32.500 -0.015 0.000 0.862 35 K HN 0.066 nan 8.250 nan 0.000 0.534 36 A N 0.865 123.689 122.820 0.007 0.000 2.610 36 A HA -0.125 4.192 4.320 -0.005 0.000 0.299 36 A C 0.290 177.890 177.584 0.027 0.000 1.487 36 A CA 0.899 52.945 52.037 0.015 0.000 0.743 36 A CB -1.934 17.073 19.000 0.011 0.000 1.070 36 A HN 0.375 nan 8.150 nan 0.000 0.439 37 A N -0.176 122.666 122.820 0.036 0.000 2.430 37 A HA 0.816 5.133 4.320 -0.005 0.000 0.300 37 A C -0.151 177.488 177.584 0.092 0.000 1.124 37 A CA -0.498 51.574 52.037 0.058 0.000 0.766 37 A CB 0.961 19.984 19.000 0.039 0.000 1.328 37 A HN 0.735 nan 8.150 nan 0.000 0.424 38 Q N 0.251 120.138 119.800 0.145 0.000 2.316 38 Q HA 0.633 4.970 4.340 -0.005 0.000 0.264 38 Q C -1.448 174.714 176.000 0.269 0.000 0.987 38 Q CA -0.171 55.767 55.803 0.224 0.000 0.852 38 Q CB 2.309 31.198 28.738 0.252 0.000 1.287 38 Q HN 0.623 nan 8.270 nan 0.000 0.448 39 I N 1.407 122.132 120.570 0.258 0.000 2.439 39 I HA 0.404 4.571 4.170 -0.005 0.000 0.283 39 I C 0.038 176.295 176.117 0.233 0.000 1.023 39 I CA -0.692 60.699 61.300 0.151 0.000 1.100 39 I CB 1.937 39.969 38.000 0.054 0.000 1.238 39 I HN 0.611 nan 8.210 nan 0.000 0.445 40 G N 5.915 114.694 108.800 -0.035 0.000 2.335 40 G HA2 0.643 4.600 3.960 -0.005 0.000 0.316 40 G HA3 0.643 4.600 3.960 -0.005 0.000 0.316 40 G C -0.845 174.083 174.900 0.047 0.000 1.129 40 G CA -0.313 44.788 45.100 0.001 0.000 0.899 40 G HN 0.332 nan 8.290 nan 0.000 0.448 41 V N 0.887 120.916 119.914 0.191 0.000 2.841 41 V HA 0.860 4.977 4.120 -0.005 0.000 0.310 41 V C -0.050 176.204 176.094 0.267 0.000 1.090 41 V CA -0.831 61.607 62.300 0.230 0.000 0.930 41 V CB 1.703 33.702 31.823 0.292 0.000 1.014 41 V HN 1.196 nan 8.190 nan 0.000 0.425 42 A N 4.875 127.842 122.820 0.246 0.000 2.427 42 A HA 0.936 5.253 4.320 -0.005 0.000 0.298 42 A C -1.208 176.509 177.584 0.222 0.000 1.036 42 A CA -0.452 51.716 52.037 0.218 0.000 0.701 42 A CB 1.280 20.390 19.000 0.183 0.000 1.250 42 A HN 0.751 nan 8.150 nan 0.000 0.412 43 I N 2.780 123.462 120.570 0.186 0.000 2.406 43 I HA 0.591 4.758 4.170 -0.005 0.000 0.290 43 I C -0.186 176.014 176.117 0.138 0.000 0.999 43 I CA -1.034 60.372 61.300 0.178 0.000 1.124 43 I CB 1.900 39.989 38.000 0.147 0.000 1.289 43 I HN 0.563 nan 8.210 nan 0.000 0.441 44 V N 1.584 121.584 119.914 0.144 0.000 3.001 44 V HA 0.648 4.765 4.120 -0.005 0.000 0.314 44 V C -0.660 175.473 176.094 0.065 0.000 1.099 44 V CA -0.764 61.596 62.300 0.100 0.000 0.989 44 V CB 1.979 33.854 31.823 0.087 0.000 1.040 44 V HN 0.768 nan 8.190 nan 0.000 0.434 45 D N 1.763 122.147 120.400 -0.027 0.000 2.433 45 D HA 0.381 5.018 4.640 -0.005 0.000 0.255 45 D C -2.013 174.160 176.300 -0.212 0.000 1.226 45 D CA -1.871 52.008 54.000 -0.201 0.000 1.015 45 D CB 0.852 41.531 40.800 -0.202 0.000 1.091 45 D HN 0.325 nan 8.370 nan 0.000 0.527 46 P HA -0.094 nan 4.420 nan 0.000 0.219 46 P C 0.580 177.827 177.300 -0.089 0.000 1.146 46 P CA 1.486 64.356 63.100 -0.383 0.000 0.808 46 P CB 0.145 31.473 31.700 -0.620 0.000 0.779 47 Q N -1.817 117.928 119.800 -0.092 0.000 2.320 47 Q HA 0.339 4.676 4.340 -0.005 0.000 0.201 47 Q C 1.326 177.321 176.000 -0.009 0.000 0.910 47 Q CA 0.646 56.427 55.803 -0.037 0.000 0.946 47 Q CB -0.561 28.146 28.738 -0.052 0.000 1.062 47 Q HN 0.158 nan 8.270 nan 0.000 0.503 48 G N 0.176 108.978 108.800 0.003 0.000 2.159 48 G HA2 -0.305 3.652 3.960 -0.005 0.000 0.256 48 G HA3 -0.305 3.652 3.960 -0.005 0.000 0.256 48 G C -0.289 174.621 174.900 0.017 0.000 0.977 48 G CA -0.069 45.047 45.100 0.026 0.000 0.652 48 G HN 0.388 nan 8.290 nan 0.000 0.531 49 E N -0.082 120.115 120.200 -0.005 0.000 2.360 49 E HA 0.425 4.772 4.350 -0.005 0.000 0.269 49 E C 0.741 177.349 176.600 0.013 0.000 1.022 49 E CA -0.438 55.961 56.400 -0.002 0.000 0.887 49 E CB 1.040 30.727 29.700 -0.021 0.000 0.990 49 E HN 0.414 nan 8.360 nan 0.000 0.426 50 I N 3.313 123.895 120.570 0.021 0.000 2.533 50 I HA -0.104 4.063 4.170 -0.005 0.000 0.284 50 I C 1.013 177.144 176.117 0.024 0.000 1.109 50 I CA 0.001 61.321 61.300 0.033 0.000 1.412 50 I CB 0.703 38.724 38.000 0.035 0.000 1.396 50 I HN 0.465 nan 8.210 nan 0.000 0.543 51 V N 6.059 125.993 119.914 0.033 0.000 2.672 51 V HA 0.301 4.418 4.120 -0.005 0.000 0.242 51 V C 0.691 176.742 176.094 -0.072 0.000 1.059 51 V CA 1.070 63.378 62.300 0.014 0.000 1.081 51 V CB 0.183 32.060 31.823 0.089 0.000 0.752 51 V HN 0.873 nan 8.190 nan 0.000 0.472 52 A N -1.508 121.260 122.820 -0.087 0.000 2.608 52 A HA 0.816 5.133 4.320 -0.005 0.000 0.292 52 A C -0.459 177.132 177.584 0.012 0.000 1.066 52 A CA 0.144 52.057 52.037 -0.206 0.000 0.676 52 A CB 1.418 19.974 19.000 -0.739 0.000 1.277 52 A HN 0.623 nan 8.150 nan 0.000 0.413 53 G N -0.833 108.062 108.800 0.158 0.000 2.559 53 G HA2 0.630 4.587 3.960 -0.005 0.000 0.291 53 G HA3 0.630 4.587 3.960 -0.005 0.000 0.291 53 G C -1.962 173.237 174.900 0.497 0.000 1.424 53 G CA -0.333 44.969 45.100 0.337 0.000 0.786 53 G HN 1.619 nan 8.290 nan 0.000 0.485 54 H N -0.519 118.720 119.070 0.281 0.000 3.042 54 H HA 0.505 5.058 4.556 -0.004 0.000 0.345 54 H C 0.553 175.982 175.328 0.169 0.000 1.052 54 H CA -0.501 55.667 56.048 0.200 0.000 1.311 54 H CB 1.082 30.916 29.762 0.119 0.000 1.810 54 H HN 0.705 nan 8.280 nan 0.000 0.505 55 R N 3.796 124.172 120.500 -0.207 0.000 3.405 55 R HA -0.227 4.110 4.340 -0.005 0.000 0.258 55 R C 1.309 177.689 176.300 0.134 0.000 1.030 55 R CA 1.096 57.181 56.100 -0.025 0.000 0.691 55 R CB -1.417 28.936 30.300 0.088 0.000 1.093 55 R HN 0.776 nan 8.270 nan 0.000 0.448 56 M N -2.905 116.762 119.600 0.112 0.000 2.476 56 M HA 0.098 4.575 4.480 -0.005 0.000 0.262 56 M C 1.475 177.847 176.300 0.120 0.000 1.079 56 M CA 2.101 57.488 55.300 0.144 0.000 1.104 56 M CB 0.360 33.041 32.600 0.135 0.000 1.409 56 M HN 0.181 nan 8.290 nan 0.000 0.467 57 A N 0.321 123.191 122.820 0.084 0.000 2.503 57 A HA 0.242 4.559 4.320 -0.005 0.000 0.263 57 A C 0.528 178.131 177.584 0.031 0.000 1.258 57 A CA -0.465 51.602 52.037 0.049 0.000 0.936 57 A CB -0.076 18.939 19.000 0.025 0.000 1.070 57 A HN 0.644 nan 8.150 nan 0.000 0.522 58 Q N 0.744 120.584 119.800 0.068 0.000 2.288 58 Q HA 0.382 4.719 4.340 -0.005 0.000 0.254 58 Q C -0.599 175.379 176.000 -0.038 0.000 0.932 58 Q CA -0.615 55.171 55.803 -0.027 0.000 0.902 58 Q CB 0.615 29.311 28.738 -0.070 0.000 1.203 58 Q HN 0.330 nan 8.270 nan 0.000 0.415 59 R N 2.398 122.795 120.500 -0.172 0.000 2.438 59 R HA 0.358 4.695 4.340 -0.005 0.000 0.287 59 R C -1.187 174.921 176.300 -0.320 0.000 1.077 59 R CA 0.490 56.496 56.100 -0.156 0.000 1.034 59 R CB 0.414 30.630 30.300 -0.139 0.000 0.993 59 R HN 0.417 nan 8.270 nan 0.000 0.459 60 F N 0.081 119.924 119.950 -0.178 0.000 2.576 60 F HA 0.534 5.059 4.527 -0.004 0.000 0.313 60 F C 0.215 175.924 175.800 -0.151 0.000 1.078 60 F CA -1.436 56.483 58.000 -0.135 0.000 0.921 60 F CB 1.541 40.478 39.000 -0.104 0.000 1.232 60 F HN 0.533 nan 8.300 nan 0.000 0.459 61 A N 3.322 126.233 122.820 0.153 0.000 2.546 61 A HA 0.184 4.501 4.320 -0.005 0.000 0.243 61 A C 1.060 178.753 177.584 0.182 0.000 1.063 61 A CA -0.039 52.069 52.037 0.117 0.000 0.757 61 A CB 0.151 19.226 19.000 0.125 0.000 0.991 61 A HN 0.985 nan 8.150 nan 0.000 0.503 62 M N 2.173 121.864 119.600 0.152 0.000 2.132 62 M HA -0.118 4.359 4.480 -0.005 0.000 0.263 62 M C 1.984 178.515 176.300 0.384 0.000 1.065 62 M CA 1.674 57.160 55.300 0.309 0.000 1.122 62 M CB -1.156 31.607 32.600 0.273 0.000 1.365 62 M HN 1.152 nan 8.290 nan 0.000 0.411 63 C N -0.527 118.941 119.300 0.281 0.000 0.168 63 C HA -0.342 4.115 4.460 -0.005 0.000 0.017 63 C C 2.095 177.319 174.990 0.391 0.000 0.171 63 C CA 0.942 60.127 59.018 0.278 0.000 0.499 63 C CB -1.875 25.982 27.740 0.195 0.000 3.212 63 C HN 0.564 nan 8.230 nan 0.000 1.118 64 S N 1.481 117.348 115.700 0.279 0.000 2.555 64 S HA -0.018 4.450 4.470 -0.005 0.000 0.230 64 S C 1.869 176.592 174.600 0.205 0.000 0.978 64 S CA 1.666 60.007 58.200 0.235 0.000 0.934 64 S CB -0.764 62.510 63.200 0.123 0.000 0.766 64 S HN 1.219 nan 8.310 nan 0.000 0.533 65 T N 0.678 115.398 114.554 0.277 0.000 2.929 65 T HA -0.159 4.188 4.350 -0.005 0.000 0.271 65 T C 1.563 176.475 174.700 0.353 0.000 1.085 65 T CA 1.071 63.344 62.100 0.288 0.000 1.125 65 T CB -0.844 68.205 68.868 0.301 0.000 0.874 65 T HN 0.572 nan 8.240 nan 0.000 0.494 66 F N 1.915 122.033 119.950 0.280 0.000 2.451 66 F HA 0.277 4.802 4.527 -0.004 0.000 0.299 66 F C 1.857 177.802 175.800 0.241 0.000 1.101 66 F CA 0.163 58.343 58.000 0.299 0.000 1.436 66 F CB -0.527 38.651 39.000 0.296 0.000 1.074 66 F HN 0.046 nan 8.300 nan 0.000 0.553 67 K N 0.455 120.515 120.400 -0.567 0.000 2.209 67 K HA -0.151 4.166 4.320 -0.005 0.000 0.204 67 K C 2.011 178.606 176.600 -0.008 0.000 1.048 67 K CA 1.689 57.678 56.287 -0.498 0.000 0.940 67 K CB -0.553 31.738 32.500 -0.349 0.000 0.729 67 K HN 0.542 nan 8.250 nan 0.000 0.451 68 F N 2.438 122.384 119.950 -0.006 0.000 2.060 68 F HA -0.103 4.422 4.527 -0.003 0.000 0.295 68 F C -1.005 174.861 175.800 0.110 0.000 1.120 68 F CA 0.506 58.566 58.000 0.100 0.000 1.205 68 F CB -0.566 38.520 39.000 0.144 0.000 0.986 68 F HN -0.036 nan 8.300 nan 0.000 0.470 69 P HA -0.189 nan 4.420 nan 0.000 0.218 69 P C 1.703 178.958 177.300 -0.076 0.000 1.148 69 P CA 1.114 64.178 63.100 -0.060 0.000 0.822 69 P CB -0.200 31.521 31.700 0.035 0.000 0.784 70 L N 0.021 121.224 121.223 -0.033 0.000 2.017 70 L HA -0.125 4.212 4.340 -0.005 0.000 0.208 70 L C 2.254 179.077 176.870 -0.077 0.000 1.073 70 L CA 2.187 56.982 54.840 -0.076 0.000 0.745 70 L CB -1.542 40.468 42.059 -0.083 0.000 0.894 70 L HN -0.097 nan 8.230 nan 0.000 0.432 71 A N -0.508 122.341 122.820 0.050 0.000 1.933 71 A HA -0.119 4.198 4.320 -0.005 0.000 0.218 71 A C 2.455 180.132 177.584 0.155 0.000 1.175 71 A CA 1.848 53.968 52.037 0.138 0.000 0.628 71 A CB -1.174 18.054 19.000 0.380 0.000 0.814 71 A HN 0.609 nan 8.150 nan 0.000 0.444 72 A N -0.342 122.562 122.820 0.139 0.000 1.902 72 A HA -0.047 4.270 4.320 -0.005 0.000 0.217 72 A C 2.117 179.569 177.584 -0.221 0.000 1.181 72 A CA 1.747 53.839 52.037 0.091 0.000 0.623 72 A CB -0.656 18.401 19.000 0.095 0.000 0.818 72 A HN 0.780 nan 8.150 nan 0.000 0.443 73 L N 0.149 120.993 121.223 -0.632 0.000 2.013 73 L HA -0.150 4.187 4.340 -0.005 0.000 0.212 73 L C 2.364 178.996 176.870 -0.395 0.000 1.073 73 L CA 2.207 56.482 54.840 -0.942 0.000 0.753 73 L CB -0.735 40.787 42.059 -0.896 0.000 0.890 73 L HN 0.156 nan 8.230 nan 0.000 0.432 74 V N -0.599 119.154 119.914 -0.268 0.000 2.295 74 V HA -0.308 3.809 4.120 -0.005 0.000 0.246 74 V C 2.359 178.316 176.094 -0.228 0.000 1.049 74 V CA 2.241 64.397 62.300 -0.239 0.000 1.024 74 V CB -0.820 30.844 31.823 -0.266 0.000 0.648 74 V HN 0.396 nan 8.190 nan 0.000 0.447 75 F N 0.159 120.047 119.950 -0.103 0.000 2.216 75 F HA -0.152 4.372 4.527 -0.006 0.000 0.300 75 F C 2.563 178.320 175.800 -0.073 0.000 1.085 75 F CA 1.801 59.748 58.000 -0.088 0.000 1.326 75 F CB -0.197 38.738 39.000 -0.109 0.000 1.027 75 F HN 0.168 nan 8.300 nan 0.000 0.497 76 E N 0.721 120.967 120.200 0.077 0.000 2.077 76 E HA -0.217 4.130 4.350 -0.005 0.000 0.193 76 E C 2.271 178.888 176.600 0.029 0.000 0.989 76 E CA 1.142 57.578 56.400 0.060 0.000 0.800 76 E CB 0.019 29.769 29.700 0.082 0.000 0.746 76 E HN 0.414 nan 8.360 nan 0.000 0.452 77 R N 0.034 120.520 120.500 -0.023 0.000 2.075 77 R HA -0.048 4.289 4.340 -0.005 0.000 0.232 77 R C 2.560 178.855 176.300 -0.008 0.000 1.126 77 R CA 1.194 57.280 56.100 -0.023 0.000 0.963 77 R CB -0.240 30.027 30.300 -0.055 0.000 0.858 77 R HN 0.245 nan 8.270 nan 0.000 0.435 78 I N 1.135 121.699 120.570 -0.010 0.000 2.163 78 I HA -0.293 3.874 4.170 -0.005 0.000 0.243 78 I C 1.581 177.725 176.117 0.044 0.000 1.085 78 I CA 1.313 62.621 61.300 0.014 0.000 1.347 78 I CB -0.330 37.682 38.000 0.020 0.000 1.044 78 I HN 0.118 nan 8.210 nan 0.000 0.408 79 D N 0.575 121.015 120.400 0.066 0.000 2.123 79 D HA -0.146 4.491 4.640 -0.005 0.000 0.196 79 D C 2.289 178.609 176.300 0.033 0.000 0.992 79 D CA 1.471 55.503 54.000 0.053 0.000 0.833 79 D CB -0.192 40.642 40.800 0.057 0.000 0.954 79 D HN 0.203 nan 8.370 nan 0.000 0.455 80 S N -1.143 114.575 115.700 0.031 0.000 2.522 80 S HA 0.208 4.675 4.470 -0.005 0.000 0.227 80 S C 1.668 176.277 174.600 0.016 0.000 0.986 80 S CA 0.704 58.917 58.200 0.023 0.000 0.929 80 S CB 0.606 63.821 63.200 0.025 0.000 0.769 80 S HN 0.481 nan 8.310 nan 0.000 0.529 81 G N 1.347 110.155 108.800 0.013 0.000 2.176 81 G HA2 -0.301 3.656 3.960 -0.005 0.000 0.253 81 G HA3 -0.301 3.656 3.960 -0.005 0.000 0.253 81 G C 0.804 175.706 174.900 0.002 0.000 0.979 81 G CA 0.711 45.816 45.100 0.008 0.000 0.641 81 G HN 0.675 nan 8.290 nan 0.000 0.530 82 T N -2.696 111.858 114.554 0.000 0.000 3.107 82 T HA 0.522 4.870 4.350 -0.005 0.000 0.249 82 T C 0.452 175.144 174.700 -0.014 0.000 1.096 82 T CA 1.163 63.261 62.100 -0.004 0.000 1.012 82 T CB 0.901 69.768 68.868 -0.001 0.000 0.977 82 T HN 0.537 nan 8.240 nan 0.000 0.527 83 E N 0.667 120.856 120.200 -0.019 0.000 2.408 83 E HA 0.614 4.961 4.350 -0.005 0.000 0.275 83 E C -1.424 175.161 176.600 -0.025 0.000 0.935 83 E CA -0.975 55.407 56.400 -0.029 0.000 0.775 83 E CB 1.938 31.607 29.700 -0.051 0.000 1.277 83 E HN 0.217 nan 8.360 nan 0.000 0.455 84 R N 1.477 121.961 120.500 -0.026 0.000 2.437 84 R HA 0.535 4.872 4.340 -0.005 0.000 0.310 84 R C 0.834 177.118 176.300 -0.026 0.000 0.955 84 R CA 0.040 56.129 56.100 -0.018 0.000 0.851 84 R CB 1.186 31.478 30.300 -0.013 0.000 1.161 84 R HN 0.723 nan 8.270 nan 0.000 0.446 85 G N 2.169 110.958 108.800 -0.018 0.000 2.448 85 G HA2 -0.201 3.756 3.960 -0.005 0.000 0.219 85 G HA3 -0.201 3.756 3.960 -0.005 0.000 0.219 85 G C 0.435 175.331 174.900 -0.006 0.000 1.127 85 G CA 0.544 45.632 45.100 -0.021 0.000 0.766 85 G HN 0.630 nan 8.290 nan 0.000 0.552 86 D N -0.457 119.943 120.400 0.001 0.000 2.339 86 D HA 0.068 4.705 4.640 -0.005 0.000 0.217 86 D C 1.150 177.441 176.300 -0.015 0.000 1.050 86 D CA -0.197 53.804 54.000 0.001 0.000 0.856 86 D CB 0.181 40.987 40.800 0.010 0.000 0.922 86 D HN 0.224 nan 8.370 nan 0.000 0.518 87 R N 1.642 122.128 120.500 -0.023 0.000 2.522 87 R HA 0.036 4.373 4.340 -0.005 0.000 0.284 87 R C -0.089 176.191 176.300 -0.034 0.000 1.032 87 R CA 0.072 56.152 56.100 -0.034 0.000 1.049 87 R CB 0.416 30.698 30.300 -0.030 0.000 0.956 87 R HN -0.187 nan 8.270 nan 0.000 0.422 88 K N 5.590 125.946 120.400 -0.073 0.000 2.312 88 K HA 0.169 4.486 4.320 -0.005 0.000 0.287 88 K C -0.566 176.023 176.600 -0.018 0.000 1.062 88 K CA -0.137 56.093 56.287 -0.095 0.000 0.934 88 K CB 0.834 33.097 32.500 -0.395 0.000 1.027 88 K HN 0.455 nan 8.250 nan 0.000 0.478 89 L N 2.784 124.054 121.223 0.078 0.000 2.264 89 L HA 0.228 4.565 4.340 -0.005 0.000 0.287 89 L C -0.020 176.982 176.870 0.219 0.000 1.039 89 L CA -0.529 54.377 54.840 0.111 0.000 0.829 89 L CB 1.259 43.371 42.059 0.089 0.000 1.211 89 L HN 0.543 nan 8.230 nan 0.000 0.427 90 S N 2.422 118.214 115.700 0.153 0.000 2.584 90 S HA 0.643 5.110 4.470 -0.005 0.000 0.273 90 S C -0.737 173.991 174.600 0.214 0.000 1.311 90 S CA -0.312 57.965 58.200 0.129 0.000 1.034 90 S CB 0.889 64.115 63.200 0.043 0.000 0.939 90 S HN 0.502 nan 8.310 nan 0.000 0.513 91 Y N -1.349 118.978 120.300 0.044 0.000 2.656 91 Y HA 0.789 5.336 4.550 -0.005 0.000 0.334 91 Y C -0.203 175.714 175.900 0.028 0.000 1.179 91 Y CA -1.273 56.845 58.100 0.030 0.000 1.050 91 Y CB 0.538 39.013 38.460 0.024 0.000 1.308 91 Y HN 0.716 nan 8.280 nan 0.000 0.456 92 G N -0.256 108.647 108.800 0.172 0.000 3.108 92 G HA2 0.571 4.528 3.960 -0.005 0.000 0.268 92 G HA3 0.571 4.528 3.960 -0.005 0.000 0.268 92 G C -2.552 172.461 174.900 0.187 0.000 1.361 92 G CA -2.234 42.919 45.100 0.088 0.000 1.047 92 G HN 0.392 nan 8.290 nan 0.000 0.540 93 P HA -0.059 nan 4.420 nan 0.000 0.219 93 P C 1.318 178.672 177.300 0.090 0.000 1.146 93 P CA 1.433 64.591 63.100 0.097 0.000 0.808 93 P CB 0.067 31.798 31.700 0.052 0.000 0.779 94 D N -1.432 119.018 120.400 0.082 0.000 2.309 94 D HA -0.146 4.491 4.640 -0.005 0.000 0.212 94 D C 1.375 177.711 176.300 0.061 0.000 0.968 94 D CA 0.996 55.033 54.000 0.062 0.000 0.882 94 D CB -0.490 40.343 40.800 0.056 0.000 0.918 94 D HN 0.139 nan 8.370 nan 0.000 0.503 95 M N 0.407 120.059 119.600 0.086 0.000 2.541 95 M HA 0.097 4.575 4.480 -0.005 0.000 0.252 95 M C 0.421 176.711 176.300 -0.017 0.000 1.125 95 M CA 0.020 55.334 55.300 0.023 0.000 1.091 95 M CB 0.139 32.737 32.600 -0.003 0.000 1.420 95 M HN -0.059 nan 8.290 nan 0.000 0.486 96 I N 2.416 122.999 120.570 0.023 0.000 2.436 96 I HA 0.128 4.295 4.170 -0.005 0.000 0.289 96 I C 0.458 176.582 176.117 0.011 0.000 1.083 96 I CA -0.258 61.045 61.300 0.005 0.000 1.372 96 I CB -0.443 37.574 38.000 0.028 0.000 1.408 96 I HN -0.096 nan 8.210 nan 0.000 0.516 97 V N 3.794 123.712 119.914 0.007 0.000 3.158 97 V HA 0.606 4.723 4.120 -0.005 0.000 0.315 97 V C -0.053 176.073 176.094 0.053 0.000 1.148 97 V CA -1.211 61.110 62.300 0.034 0.000 1.042 97 V CB 1.641 33.490 31.823 0.043 0.000 1.101 97 V HN 0.804 nan 8.190 nan 0.000 0.448 98 E N 1.923 122.174 120.200 0.085 0.000 2.529 98 E HA -0.095 4.252 4.350 -0.005 0.000 0.259 98 E C 0.110 176.847 176.600 0.229 0.000 0.966 98 E CA 0.246 56.728 56.400 0.135 0.000 0.937 98 E CB 0.157 29.937 29.700 0.133 0.000 0.923 98 E HN 1.084 nan 8.360 nan 0.000 0.468 99 W N 3.182 124.486 121.300 0.008 0.000 5.238 99 W HA -0.239 4.416 4.660 -0.007 0.000 0.433 99 W C -1.302 175.215 176.519 -0.002 0.000 1.744 99 W CA 0.778 58.125 57.345 0.003 0.000 0.878 99 W CB -1.294 28.170 29.460 0.008 0.000 2.931 99 W HN 0.577 nan 8.180 nan 0.000 1.147 100 S N 4.113 119.605 115.700 -0.346 0.000 2.327 100 S HA 0.155 4.622 4.470 -0.005 0.000 0.203 100 S C -0.761 173.605 174.600 -0.390 0.000 1.326 100 S CA -0.499 57.516 58.200 -0.309 0.000 1.248 100 S CB 0.925 64.037 63.200 -0.147 0.000 1.199 100 S HN 0.275 nan 8.310 nan 0.000 0.422 101 P HA -0.096 nan 4.420 nan 0.000 0.216 101 P C 1.409 178.544 177.300 -0.274 0.000 1.153 101 P CA 1.105 63.898 63.100 -0.512 0.000 0.848 101 P CB 0.188 31.465 31.700 -0.706 0.000 0.787 102 A N 0.314 123.018 122.820 -0.193 0.000 1.897 102 A HA -0.108 4.209 4.320 -0.005 0.000 0.215 102 A C 2.309 179.944 177.584 0.086 0.000 1.181 102 A CA 2.535 54.556 52.037 -0.026 0.000 0.620 102 A CB -1.926 17.105 19.000 0.052 0.000 0.821 102 A HN 0.344 nan 8.150 nan 0.000 0.443 103 T N -1.300 113.257 114.554 0.005 0.000 2.867 103 T HA -0.125 4.222 4.350 -0.005 0.000 0.268 103 T C 1.549 176.322 174.700 0.122 0.000 1.057 103 T CA 1.475 63.608 62.100 0.055 0.000 1.136 103 T CB -0.352 68.394 68.868 -0.203 0.000 0.874 103 T HN 0.618 nan 8.240 nan 0.000 0.466 104 E N 1.102 121.300 120.200 -0.004 0.000 2.110 104 E HA -0.067 4.280 4.350 -0.005 0.000 0.193 104 E C 2.603 179.178 176.600 -0.041 0.000 0.988 104 E CA 0.797 57.190 56.400 -0.012 0.000 0.804 104 E CB -0.098 29.551 29.700 -0.084 0.000 0.745 104 E HN 0.499 nan 8.360 nan 0.000 0.458 105 R N -0.312 120.113 120.500 -0.125 0.000 2.092 105 R HA -0.052 4.285 4.340 -0.005 0.000 0.231 105 R C 1.679 177.790 176.300 -0.314 0.000 1.119 105 R CA 0.977 56.914 56.100 -0.271 0.000 0.970 105 R CB -0.114 29.933 30.300 -0.422 0.000 0.864 105 R HN 0.164 nan 8.270 nan 0.000 0.440 106 F N 0.117 120.058 119.950 -0.015 0.000 2.797 106 F HA 0.002 4.526 4.527 -0.005 0.000 0.302 106 F C 1.840 177.603 175.800 -0.063 0.000 1.130 106 F CA -0.212 57.768 58.000 -0.034 0.000 1.387 106 F CB 0.091 39.086 39.000 -0.009 0.000 1.107 106 F HN -0.008 nan 8.300 nan 0.000 0.577 107 L N 0.973 122.265 121.223 0.115 0.000 2.012 107 L HA -0.170 4.167 4.340 -0.005 0.000 0.210 107 L C 2.465 179.265 176.870 -0.118 0.000 1.073 107 L CA 2.113 56.946 54.840 -0.013 0.000 0.748 107 L CB -0.974 41.137 42.059 0.088 0.000 0.891 107 L HN 0.071 nan 8.230 nan 0.000 0.431 108 A N -0.940 121.840 122.820 -0.068 0.000 1.933 108 A HA -0.219 4.098 4.320 -0.005 0.000 0.218 108 A C 2.488 180.029 177.584 -0.070 0.000 1.175 108 A CA 1.972 53.969 52.037 -0.067 0.000 0.628 108 A CB -1.151 17.817 19.000 -0.053 0.000 0.814 108 A HN 0.689 nan 8.150 nan 0.000 0.444 109 S N -1.586 114.077 115.700 -0.063 0.000 2.423 109 S HA 0.243 4.710 4.470 -0.005 0.000 0.231 109 S C 1.634 176.194 174.600 -0.067 0.000 1.014 109 S CA 1.492 59.664 58.200 -0.046 0.000 0.965 109 S CB -0.555 62.623 63.200 -0.037 0.000 0.785 109 S HN 2.016 nan 8.310 nan 0.000 0.495 110 G N 1.328 110.011 108.800 -0.196 0.000 2.175 110 G HA2 -0.174 3.783 3.960 -0.005 0.000 0.244 110 G HA3 -0.174 3.783 3.960 -0.005 0.000 0.244 110 G C 0.071 174.790 174.900 -0.302 0.000 0.982 110 G CA 0.312 45.246 45.100 -0.276 0.000 0.641 110 G HN 1.318 nan 8.290 nan 0.000 0.527 111 H N -2.038 116.865 119.070 -0.279 0.000 3.014 111 H HA 0.743 5.296 4.556 -0.005 0.000 0.337 111 H C -1.191 174.174 175.328 0.062 0.000 1.320 111 H CA -1.211 54.785 56.048 -0.088 0.000 1.128 111 H CB 0.767 30.503 29.762 -0.044 0.000 1.862 111 H HN 0.209 nan 8.280 nan 0.000 0.536 112 M N 1.796 121.503 119.600 0.178 0.000 2.518 112 M HA 0.284 4.761 4.480 -0.005 0.000 0.300 112 M C 0.120 176.461 176.300 0.067 0.000 1.175 112 M CA -0.882 54.366 55.300 -0.087 0.000 0.890 112 M CB 2.745 35.257 32.600 -0.147 0.000 1.710 112 M HN 0.850 nan 8.290 nan 0.000 0.453 113 T N -1.075 113.477 114.554 -0.004 0.000 2.766 113 T HA 0.234 4.581 4.350 -0.005 0.000 0.295 113 T C 1.162 175.840 174.700 -0.036 0.000 1.024 113 T CA -0.841 61.265 62.100 0.010 0.000 1.018 113 T CB 0.740 69.606 68.868 -0.003 0.000 1.002 113 T HN 0.413 nan 8.240 nan 0.000 0.532 114 V N 1.575 121.471 119.914 -0.031 0.000 2.282 114 V HA -0.165 3.952 4.120 -0.005 0.000 0.249 114 V C 2.696 178.752 176.094 -0.062 0.000 1.057 114 V CA 1.939 64.206 62.300 -0.055 0.000 1.032 114 V CB -1.002 30.783 31.823 -0.064 0.000 0.645 114 V HN 0.792 nan 8.190 nan 0.000 0.447 115 L N -0.747 120.457 121.223 -0.031 0.000 2.109 115 L HA -0.152 4.185 4.340 -0.005 0.000 0.207 115 L C 2.558 179.415 176.870 -0.021 0.000 1.086 115 L CA 1.396 56.261 54.840 0.042 0.000 0.760 115 L CB -0.503 41.628 42.059 0.120 0.000 0.910 115 L HN 0.393 nan 8.230 nan 0.000 0.437 116 E N 0.092 120.234 120.200 -0.097 0.000 2.051 116 E HA -0.233 4.114 4.350 -0.005 0.000 0.192 116 E C 2.304 178.782 176.600 -0.204 0.000 0.991 116 E CA 1.259 57.545 56.400 -0.189 0.000 0.799 116 E CB -0.169 29.345 29.700 -0.310 0.000 0.748 116 E HN 0.496 nan 8.360 nan 0.000 0.449 117 A N 1.355 124.079 122.820 -0.160 0.000 1.902 117 A HA -0.116 4.201 4.320 -0.005 0.000 0.217 117 A C 2.374 179.872 177.584 -0.144 0.000 1.181 117 A CA 1.721 53.672 52.037 -0.143 0.000 0.623 117 A CB -0.670 18.263 19.000 -0.112 0.000 0.818 117 A HN 0.300 nan 8.150 nan 0.000 0.443 118 A N -0.948 121.802 122.820 -0.117 0.000 1.902 118 A HA -0.214 4.103 4.320 -0.005 0.000 0.217 118 A C 2.197 179.626 177.584 -0.258 0.000 1.181 118 A CA 1.804 53.807 52.037 -0.058 0.000 0.623 118 A CB -0.563 18.491 19.000 0.090 0.000 0.818 118 A HN 0.653 nan 8.150 nan 0.000 0.443 119 Q N -0.738 118.660 119.800 -0.671 0.000 2.119 119 Q HA -0.076 4.261 4.340 -0.005 0.000 0.201 119 Q C 2.173 177.843 176.000 -0.550 0.000 0.972 119 Q CA 1.322 56.400 55.803 -1.208 0.000 0.847 119 Q CB -0.299 27.654 28.738 -1.308 0.000 0.903 119 Q HN 0.622 nan 8.270 nan 0.000 0.433 120 A N 0.583 123.209 122.820 -0.323 0.000 1.930 120 A HA -0.085 4.232 4.320 -0.005 0.000 0.217 120 A C 2.242 179.753 177.584 -0.121 0.000 1.175 120 A CA 1.476 53.405 52.037 -0.180 0.000 0.627 120 A CB -0.853 18.075 19.000 -0.120 0.000 0.815 120 A HN 0.525 nan 8.150 nan 0.000 0.443 121 A N -0.539 122.210 122.820 -0.119 0.000 1.877 121 A HA -0.026 4.291 4.320 -0.005 0.000 0.216 121 A C 2.239 179.799 177.584 -0.040 0.000 1.186 121 A CA 1.958 53.953 52.037 -0.070 0.000 0.620 121 A CB -0.890 18.060 19.000 -0.084 0.000 0.822 121 A HN 0.389 nan 8.150 nan 0.000 0.443 122 V N -0.371 119.516 119.914 -0.046 0.000 2.323 122 V HA -0.221 3.896 4.120 -0.005 0.000 0.244 122 V C 2.493 178.581 176.094 -0.010 0.000 1.041 122 V CA 2.083 64.396 62.300 0.021 0.000 1.025 122 V CB -0.724 31.187 31.823 0.147 0.000 0.656 122 V HN 0.636 nan 8.190 nan 0.000 0.451 123 Q N -0.953 118.800 119.800 -0.079 0.000 2.376 123 Q HA 0.201 4.538 4.340 -0.005 0.000 0.206 123 Q C 1.735 177.737 176.000 0.003 0.000 0.921 123 Q CA 0.711 56.481 55.803 -0.054 0.000 0.911 123 Q CB 0.375 29.038 28.738 -0.126 0.000 1.032 123 Q HN 0.510 nan 8.270 nan 0.000 0.510 124 L N -1.178 120.060 121.223 0.025 0.000 2.817 124 L HA 0.222 4.559 4.340 -0.005 0.000 0.248 124 L C 0.654 177.692 176.870 0.280 0.000 1.133 124 L CA -0.165 54.756 54.840 0.135 0.000 0.935 124 L CB 0.778 42.871 42.059 0.057 0.000 1.266 124 L HN -0.035 nan 8.230 nan 0.000 0.535 125 S N 0.865 116.664 115.700 0.165 0.000 3.561 125 S HA -0.191 4.276 4.470 -0.005 0.000 0.318 125 S C 0.345 175.104 174.600 0.264 0.000 1.181 125 S CA 0.515 58.830 58.200 0.191 0.000 0.916 125 S CB -1.252 62.052 63.200 0.174 0.000 0.966 125 S HN 0.580 nan 8.310 nan 0.000 0.550 126 D N 1.027 121.502 120.400 0.125 0.000 2.412 126 D HA 0.107 4.744 4.640 -0.005 0.000 0.257 126 D C 1.283 177.608 176.300 0.041 0.000 1.217 126 D CA -0.016 54.000 54.000 0.026 0.000 0.897 126 D CB 0.331 41.081 40.800 -0.085 0.000 1.132 126 D HN 0.353 nan 8.370 nan 0.000 0.493 127 N N 2.960 121.711 118.700 0.086 0.000 2.216 127 N HA -0.084 4.653 4.740 -0.005 0.000 0.183 127 N C 1.771 177.289 175.510 0.014 0.000 1.017 127 N CA 1.010 54.113 53.050 0.087 0.000 0.861 127 N CB -0.215 38.353 38.487 0.136 0.000 0.986 127 N HN 0.608 nan 8.380 nan 0.000 0.428 128 G N 0.679 109.450 108.800 -0.048 0.000 2.421 128 G HA2 -0.155 3.802 3.960 -0.005 0.000 0.216 128 G HA3 -0.155 3.802 3.960 -0.005 0.000 0.216 128 G C 1.656 176.459 174.900 -0.162 0.000 1.171 128 G CA 1.113 46.141 45.100 -0.119 0.000 0.775 128 G HN 0.421 nan 8.290 nan 0.000 0.543 129 A N 0.313 123.044 122.820 -0.149 0.000 1.902 129 A HA -0.016 4.301 4.320 -0.005 0.000 0.217 129 A C 2.529 180.058 177.584 -0.092 0.000 1.181 129 A CA 2.460 54.408 52.037 -0.147 0.000 0.623 129 A CB -1.003 17.922 19.000 -0.126 0.000 0.818 129 A HN 0.295 nan 8.150 nan 0.000 0.443 130 T N 0.904 115.428 114.554 -0.050 0.000 2.684 130 T HA -0.156 4.191 4.350 -0.005 0.000 0.267 130 T C 1.814 176.536 174.700 0.037 0.000 1.036 130 T CA 1.665 63.761 62.100 -0.008 0.000 1.148 130 T CB -0.443 68.441 68.868 0.026 0.000 0.863 130 T HN 0.505 nan 8.240 nan 0.000 0.436 131 N N 1.016 119.734 118.700 0.030 0.000 2.244 131 N HA 0.005 4.742 4.740 -0.005 0.000 0.183 131 N C 1.671 177.178 175.510 -0.006 0.000 1.016 131 N CA 0.435 53.504 53.050 0.032 0.000 0.866 131 N CB -0.598 37.901 38.487 0.019 0.000 0.980 131 N HN 0.182 nan 8.380 nan 0.000 0.430 132 L N 0.983 122.172 121.223 -0.057 0.000 2.012 132 L HA -0.051 4.286 4.340 -0.005 0.000 0.210 132 L C 1.943 178.796 176.870 -0.028 0.000 1.073 132 L CA 1.340 56.143 54.840 -0.061 0.000 0.748 132 L CB -0.564 41.419 42.059 -0.127 0.000 0.891 132 L HN 0.121 nan 8.230 nan 0.000 0.431 133 L N -1.708 119.498 121.223 -0.029 0.000 2.093 133 L HA -0.214 4.123 4.340 -0.005 0.000 0.208 133 L C 2.463 179.335 176.870 0.003 0.000 1.085 133 L CA 0.938 55.765 54.840 -0.023 0.000 0.755 133 L CB -0.537 41.500 42.059 -0.036 0.000 0.904 133 L HN 0.261 nan 8.230 nan 0.000 0.435 134 L N 0.089 121.333 121.223 0.036 0.000 2.042 134 L HA -0.227 4.110 4.340 -0.005 0.000 0.210 134 L C 2.906 179.794 176.870 0.030 0.000 1.076 134 L CA 1.591 56.464 54.840 0.055 0.000 0.749 134 L CB -0.499 41.615 42.059 0.092 0.000 0.893 134 L HN 0.390 nan 8.230 nan 0.000 0.432 135 R N -0.656 119.857 120.500 0.022 0.000 2.115 135 R HA -0.093 4.244 4.340 -0.005 0.000 0.226 135 R C 1.789 178.096 176.300 0.011 0.000 1.100 135 R CA 0.859 56.970 56.100 0.018 0.000 0.980 135 R CB -0.397 29.914 30.300 0.019 0.000 0.875 135 R HN 0.225 nan 8.270 nan 0.000 0.445 136 E N 1.456 121.658 120.200 0.003 0.000 2.208 136 E HA -0.103 4.244 4.350 -0.005 0.000 0.193 136 E C 1.819 178.413 176.600 -0.009 0.000 0.988 136 E CA 1.174 57.571 56.400 -0.004 0.000 0.828 136 E CB 0.009 29.701 29.700 -0.013 0.000 0.763 136 E HN 0.663 nan 8.360 nan 0.000 0.478 137 I N -3.983 116.582 120.570 -0.009 0.000 3.956 137 I HA 0.438 4.605 4.170 -0.005 0.000 0.333 137 I C 1.179 177.295 176.117 -0.002 0.000 1.302 137 I CA 0.493 61.783 61.300 -0.017 0.000 1.122 137 I CB 0.713 38.691 38.000 -0.038 0.000 1.013 137 I HN -0.003 nan 8.210 nan 0.000 0.405 138 G N -0.067 108.737 108.800 0.007 0.000 2.143 138 G HA2 0.217 4.174 3.960 -0.005 0.000 0.175 138 G HA3 0.217 4.174 3.960 -0.005 0.000 0.175 138 G C 0.728 175.640 174.900 0.020 0.000 1.004 138 G CA -0.272 44.836 45.100 0.014 0.000 0.671 138 G HN 1.449 nan 8.290 nan 0.000 0.512 139 G N -0.681 108.133 108.800 0.024 0.000 2.782 139 G HA2 0.086 4.043 3.960 -0.005 0.000 0.228 139 G HA3 0.086 4.043 3.960 -0.005 0.000 0.228 139 G C -0.790 174.129 174.900 0.031 0.000 1.372 139 G CA 0.245 45.361 45.100 0.028 0.000 0.862 139 G HN 0.601 nan 8.290 nan 0.000 0.547 140 P HA -0.105 nan 4.420 nan 0.000 0.217 140 P C 2.309 179.628 177.300 0.033 0.000 1.151 140 P CA 3.239 66.345 63.100 0.010 0.000 0.849 140 P CB -0.157 31.535 31.700 -0.013 0.000 0.787 141 A N -0.103 122.736 122.820 0.032 0.000 1.908 141 A HA -0.179 4.138 4.320 -0.005 0.000 0.218 141 A C 2.332 179.948 177.584 0.053 0.000 1.181 141 A CA 2.321 54.383 52.037 0.041 0.000 0.627 141 A CB -1.615 17.404 19.000 0.031 0.000 0.818 141 A HN 0.222 nan 8.150 nan 0.000 0.445 142 A N -1.378 121.469 122.820 0.044 0.000 1.969 142 A HA -0.024 4.293 4.320 -0.005 0.000 0.218 142 A C 2.143 179.760 177.584 0.055 0.000 1.169 142 A CA 2.060 54.125 52.037 0.046 0.000 0.635 142 A CB -0.450 18.567 19.000 0.028 0.000 0.810 142 A HN 0.567 nan 8.150 nan 0.000 0.445 143 M N -0.051 119.576 119.600 0.045 0.000 2.086 143 M HA -0.099 4.378 4.480 -0.005 0.000 0.261 143 M C 2.010 178.345 176.300 0.058 0.000 1.067 143 M CA 2.549 57.857 55.300 0.014 0.000 1.116 143 M CB -0.919 31.716 32.600 0.059 0.000 1.348 143 M HN 0.321 nan 8.290 nan 0.000 0.407 144 T N 0.246 114.899 114.554 0.165 0.000 2.746 144 T HA -0.150 4.197 4.350 -0.005 0.000 0.267 144 T C 1.831 176.657 174.700 0.211 0.000 1.039 144 T CA 1.286 63.556 62.100 0.284 0.000 1.142 144 T CB -0.258 68.719 68.868 0.182 0.000 0.866 144 T HN 0.410 nan 8.240 nan 0.000 0.444 145 Q N -0.001 119.877 119.800 0.130 0.000 2.135 145 Q HA -0.115 4.222 4.340 -0.005 0.000 0.204 145 Q C 1.968 178.033 176.000 0.109 0.000 0.981 145 Q CA 1.445 57.310 55.803 0.103 0.000 0.856 145 Q CB -0.441 28.345 28.738 0.079 0.000 0.902 145 Q HN 0.731 nan 8.270 nan 0.000 0.425 146 Y N -0.113 120.173 120.300 -0.024 0.000 2.181 146 Y HA -0.230 4.317 4.550 -0.005 0.000 0.288 146 Y C 1.951 177.836 175.900 -0.024 0.000 1.146 146 Y CA 1.426 59.484 58.100 -0.069 0.000 1.164 146 Y CB -0.420 37.940 38.460 -0.166 0.000 0.982 146 Y HN 0.014 nan 8.280 nan 0.000 0.515 147 F N 0.136 120.094 119.950 0.014 0.000 2.095 147 F HA -0.292 4.231 4.527 -0.006 0.000 0.298 147 F C 2.388 178.114 175.800 -0.124 0.000 1.104 147 F CA 1.092 59.045 58.000 -0.078 0.000 1.232 147 F CB -0.208 38.803 39.000 0.018 0.000 0.987 147 F HN -0.044 nan 8.300 nan 0.000 0.475 148 R N 0.597 121.171 120.500 0.124 0.000 2.092 148 R HA -0.136 4.201 4.340 -0.005 0.000 0.231 148 R C 2.033 178.319 176.300 -0.023 0.000 1.119 148 R CA 0.960 57.087 56.100 0.044 0.000 0.970 148 R CB -0.824 29.505 30.300 0.048 0.000 0.864 148 R HN 0.309 nan 8.270 nan 0.000 0.440 149 K N 1.541 121.898 120.400 -0.072 0.000 2.147 149 K HA -0.088 4.229 4.320 -0.005 0.000 0.205 149 K C 1.691 178.197 176.600 -0.156 0.000 1.049 149 K CA 1.221 57.446 56.287 -0.103 0.000 0.936 149 K CB -0.032 32.409 32.500 -0.099 0.000 0.722 149 K HN 0.295 nan 8.250 nan 0.000 0.446 150 I N -3.214 117.203 120.570 -0.255 0.000 3.858 150 I HA 0.333 4.500 4.170 -0.005 0.000 0.325 150 I C 0.527 176.586 176.117 -0.096 0.000 1.403 150 I CA 0.284 61.455 61.300 -0.215 0.000 1.169 150 I CB 0.301 38.089 38.000 -0.353 0.000 1.077 150 I HN 0.232 nan 8.210 nan 0.000 0.403 151 G N 1.510 110.274 108.800 -0.059 0.000 2.157 151 G HA2 -0.286 3.671 3.960 -0.005 0.000 0.248 151 G HA3 -0.286 3.671 3.960 -0.005 0.000 0.248 151 G C -0.188 174.707 174.900 -0.009 0.000 0.979 151 G CA 0.305 45.389 45.100 -0.026 0.000 0.650 151 G HN 0.609 nan 8.290 nan 0.000 0.529 152 D N 0.992 121.397 120.400 0.008 0.000 2.428 152 D HA 0.517 5.154 4.640 -0.005 0.000 0.221 152 D C 1.576 177.874 176.300 -0.003 0.000 1.123 152 D CA 0.219 54.224 54.000 0.008 0.000 0.869 152 D CB 0.723 41.550 40.800 0.044 0.000 1.032 152 D HN 0.262 nan 8.370 nan 0.000 0.506 153 S N 1.801 117.488 115.700 -0.023 0.000 2.593 153 S HA 0.034 4.501 4.470 -0.005 0.000 0.217 153 S C 1.341 175.912 174.600 -0.049 0.000 0.966 153 S CA -0.038 58.149 58.200 -0.022 0.000 0.914 153 S CB 0.407 63.597 63.200 -0.017 0.000 0.776 153 S HN 0.278 nan 8.310 nan 0.000 0.523 154 V N 0.772 120.631 119.914 -0.093 0.000 2.743 154 V HA 0.180 4.297 4.120 -0.005 0.000 0.237 154 V C 0.982 176.954 176.094 -0.202 0.000 1.113 154 V CA 0.471 62.698 62.300 -0.122 0.000 1.141 154 V CB -0.436 31.323 31.823 -0.107 0.000 0.873 154 V HN 0.397 nan 8.190 nan 0.000 0.486 155 S N 2.707 118.185 115.700 -0.371 0.000 2.552 155 S HA 0.325 4.792 4.470 -0.005 0.000 0.289 155 S C 0.068 174.402 174.600 -0.443 0.000 1.304 155 S CA -0.007 57.813 58.200 -0.634 0.000 1.063 155 S CB -0.025 62.256 63.200 -1.533 0.000 0.848 155 S HN 0.654 nan 8.310 nan 0.000 0.499 156 R N 1.330 121.691 120.500 -0.232 0.000 2.564 156 R HA 0.642 4.979 4.340 -0.005 0.000 0.284 156 R C -1.867 174.442 176.300 0.016 0.000 1.031 156 R CA -0.968 55.115 56.100 -0.029 0.000 0.904 156 R CB 0.737 31.016 30.300 -0.035 0.000 1.199 156 R HN 0.418 nan 8.270 nan 0.000 0.443 157 L N 2.423 123.699 121.223 0.088 0.000 2.287 157 L HA 0.406 4.743 4.340 -0.005 0.000 0.287 157 L C -0.644 176.204 176.870 -0.036 0.000 1.022 157 L CA 0.266 55.084 54.840 -0.037 0.000 0.814 157 L CB 1.717 43.714 42.059 -0.104 0.000 1.217 157 L HN 0.820 nan 8.230 nan 0.000 0.420 158 D N 2.623 122.983 120.400 -0.067 0.000 2.455 158 D HA 0.236 4.873 4.640 -0.005 0.000 0.228 158 D C -0.087 176.187 176.300 -0.042 0.000 1.070 158 D CA 0.303 54.280 54.000 -0.039 0.000 0.881 158 D CB 0.498 41.280 40.800 -0.030 0.000 1.087 158 D HN 0.396 nan 8.370 nan 0.000 0.498 159 R N 0.321 120.779 120.500 -0.070 0.000 2.836 159 R HA 0.441 4.779 4.340 -0.005 0.000 0.269 159 R C -0.529 175.735 176.300 -0.061 0.000 1.010 159 R CA -0.957 55.116 56.100 -0.046 0.000 0.930 159 R CB 2.038 32.322 30.300 -0.027 0.000 1.218 159 R HN -0.064 nan 8.270 nan 0.000 0.473 160 K N 0.556 120.950 120.400 -0.010 0.000 2.318 160 K HA 0.270 4.587 4.320 -0.005 0.000 0.243 160 K C -0.418 176.216 176.600 0.056 0.000 1.047 160 K CA -0.747 55.559 56.287 0.031 0.000 0.937 160 K CB 0.540 33.068 32.500 0.046 0.000 1.225 160 K HN 0.245 nan 8.250 nan 0.000 0.506 161 E N 0.890 121.155 120.200 0.108 0.000 2.313 161 E HA 0.099 4.446 4.350 -0.005 0.000 0.272 161 E C -1.801 174.849 176.600 0.083 0.000 1.038 161 E CA -2.102 54.370 56.400 0.120 0.000 0.863 161 E CB 1.278 31.076 29.700 0.163 0.000 1.060 161 E HN 0.498 nan 8.360 nan 0.000 0.402 162 P HA 0.075 nan 4.420 nan 0.000 0.261 162 P C 0.178 177.520 177.300 0.070 0.000 1.268 162 P CA 0.330 63.484 63.100 0.089 0.000 0.833 162 P CB 0.558 32.307 31.700 0.083 0.000 1.231 163 E N 1.069 121.300 120.200 0.051 0.000 2.204 163 E HA -0.178 4.169 4.350 -0.005 0.000 0.195 163 E C 1.910 178.528 176.600 0.029 0.000 0.990 163 E CA 1.317 57.739 56.400 0.036 0.000 0.821 163 E CB -1.241 28.473 29.700 0.024 0.000 0.750 163 E HN 0.339 nan 8.360 nan 0.000 0.477 164 M N -0.758 118.858 119.600 0.026 0.000 2.346 164 M HA 0.033 4.510 4.480 -0.005 0.000 0.263 164 M C 1.758 178.080 176.300 0.036 0.000 1.064 164 M CA 2.142 57.444 55.300 0.003 0.000 1.083 164 M CB -0.705 31.861 32.600 -0.056 0.000 1.399 164 M HN -0.017 nan 8.290 nan 0.000 0.435 165 G N -0.726 108.113 108.800 0.065 0.000 3.284 165 G HA2 0.065 4.022 3.960 -0.005 0.000 0.236 165 G HA3 0.065 4.022 3.960 -0.005 0.000 0.236 165 G C 0.504 175.439 174.900 0.058 0.000 1.158 165 G CA -0.008 45.138 45.100 0.078 0.000 0.774 165 G HN 0.389 nan 8.290 nan 0.000 0.545 166 D N 0.922 121.347 120.400 0.043 0.000 2.182 166 D HA -0.143 4.494 4.640 -0.005 0.000 0.201 166 D C 1.446 177.766 176.300 0.033 0.000 0.986 166 D CA 0.526 54.546 54.000 0.033 0.000 0.847 166 D CB -0.266 40.548 40.800 0.023 0.000 0.942 166 D HN 0.511 nan 8.370 nan 0.000 0.467 167 N N 0.053 118.774 118.700 0.035 0.000 2.705 167 N HA -0.181 4.556 4.740 -0.005 0.000 0.255 167 N C -1.049 174.474 175.510 0.022 0.000 1.008 167 N CA 0.051 53.122 53.050 0.036 0.000 0.742 167 N CB -0.715 37.807 38.487 0.057 0.000 0.906 167 N HN 0.050 nan 8.380 nan 0.000 0.541 168 T N 1.951 116.511 114.554 0.011 0.000 2.870 168 T HA 0.209 4.556 4.350 -0.005 0.000 0.300 168 T C -2.219 172.478 174.700 -0.005 0.000 0.989 168 T CA -0.502 61.600 62.100 0.004 0.000 1.139 168 T CB 1.069 69.937 68.868 0.001 0.000 0.920 168 T HN 0.175 nan 8.240 nan 0.000 0.537 169 P HA 0.169 nan 4.420 nan 0.000 0.262 169 P C 1.086 178.369 177.300 -0.027 0.000 1.182 169 P CA 0.891 63.980 63.100 -0.019 0.000 0.761 169 P CB 0.171 31.862 31.700 -0.015 0.000 0.795 170 G N 2.033 110.808 108.800 -0.043 0.000 2.253 170 G HA2 -0.232 3.725 3.960 -0.005 0.000 0.251 170 G HA3 -0.232 3.725 3.960 -0.005 0.000 0.251 170 G C 0.193 175.067 174.900 -0.043 0.000 0.998 170 G CA 0.052 45.125 45.100 -0.046 0.000 0.621 170 G HN 0.641 nan 8.290 nan 0.000 0.524 171 D N 0.501 120.880 120.400 -0.035 0.000 2.351 171 D HA 0.447 5.084 4.640 -0.005 0.000 0.251 171 D C 1.650 177.926 176.300 -0.039 0.000 1.137 171 D CA -0.374 53.608 54.000 -0.030 0.000 0.879 171 D CB 0.618 41.407 40.800 -0.019 0.000 1.181 171 D HN 0.163 nan 8.370 nan 0.000 0.448 172 L N 2.877 124.075 121.223 -0.041 0.000 2.567 172 L HA 0.177 4.514 4.340 -0.005 0.000 0.225 172 L C 1.286 178.130 176.870 -0.044 0.000 1.119 172 L CA -0.088 54.722 54.840 -0.049 0.000 0.871 172 L CB -0.032 41.997 42.059 -0.050 0.000 1.036 172 L HN 0.165 nan 8.230 nan 0.000 0.459 173 R N 1.131 121.610 120.500 -0.034 0.000 2.679 173 R HA -0.041 4.296 4.340 -0.005 0.000 0.268 173 R C -0.005 176.273 176.300 -0.036 0.000 1.044 173 R CA 0.196 56.277 56.100 -0.033 0.000 1.105 173 R CB 0.110 30.395 30.300 -0.025 0.000 0.989 173 R HN 0.148 nan 8.270 nan 0.000 0.447 174 D N 0.137 120.509 120.400 -0.046 0.000 2.772 174 D HA -0.153 4.484 4.640 -0.005 0.000 0.233 174 D C -0.197 176.081 176.300 -0.037 0.000 1.143 174 D CA 1.740 55.707 54.000 -0.054 0.000 0.700 174 D CB -1.043 39.726 40.800 -0.051 0.000 1.076 174 D HN 0.741 nan 8.370 nan 0.000 0.430 175 T N -3.689 110.829 114.554 -0.061 0.000 2.950 175 T HA 0.716 5.063 4.350 -0.005 0.000 0.288 175 T C 0.176 174.788 174.700 -0.147 0.000 1.035 175 T CA -0.438 61.612 62.100 -0.084 0.000 1.028 175 T CB 3.366 72.184 68.868 -0.084 0.000 1.109 175 T HN 0.042 nan 8.240 nan 0.000 0.514 176 T N -0.148 114.286 114.554 -0.199 0.000 2.696 176 T HA 0.749 5.096 4.350 -0.005 0.000 0.291 176 T C -0.991 173.580 174.700 -0.215 0.000 1.095 176 T CA -0.289 61.664 62.100 -0.246 0.000 1.026 176 T CB 1.425 70.124 68.868 -0.282 0.000 1.390 176 T HN 1.209 nan 8.240 nan 0.000 0.513 177 T N -0.052 114.409 114.554 -0.155 0.000 2.924 177 T HA 0.599 4.946 4.350 -0.005 0.000 0.291 177 T C -2.237 172.455 174.700 -0.015 0.000 1.045 177 T CA -1.797 60.274 62.100 -0.049 0.000 1.015 177 T CB 1.432 70.304 68.868 0.006 0.000 1.103 177 T HN 0.271 nan 8.240 nan 0.000 0.496 178 P HA -0.059 nan 4.420 nan 0.000 0.216 178 P C 1.523 178.925 177.300 0.170 0.000 1.153 178 P CA 0.409 63.637 63.100 0.213 0.000 0.858 178 P CB -0.015 31.819 31.700 0.223 0.000 0.789 179 I N -0.490 120.153 120.570 0.121 0.000 2.252 179 I HA -0.157 4.010 4.170 -0.005 0.000 0.245 179 I C 2.046 178.208 176.117 0.076 0.000 1.102 179 I CA 1.286 62.647 61.300 0.101 0.000 1.385 179 I CB -1.127 36.921 38.000 0.080 0.000 1.064 179 I HN -0.173 nan 8.210 nan 0.000 0.414 180 A N -0.044 122.801 122.820 0.041 0.000 1.877 180 A HA -0.258 4.059 4.320 -0.005 0.000 0.216 180 A C 2.347 179.948 177.584 0.029 0.000 1.186 180 A CA 2.358 54.398 52.037 0.005 0.000 0.620 180 A CB -0.839 18.126 19.000 -0.058 0.000 0.822 180 A HN 0.503 nan 8.150 nan 0.000 0.443 181 M N 0.047 119.684 119.600 0.061 0.000 2.175 181 M HA 0.079 4.556 4.480 -0.005 0.000 0.264 181 M C 2.140 178.539 176.300 0.166 0.000 1.063 181 M CA 1.510 56.887 55.300 0.129 0.000 1.119 181 M CB -0.699 32.048 32.600 0.244 0.000 1.377 181 M HN 0.373 nan 8.290 nan 0.000 0.415 182 A N 0.020 122.949 122.820 0.181 0.000 1.908 182 A HA -0.197 4.120 4.320 -0.005 0.000 0.218 182 A C 2.289 179.962 177.584 0.148 0.000 1.181 182 A CA 1.924 54.072 52.037 0.185 0.000 0.627 182 A CB -0.654 18.457 19.000 0.185 0.000 0.818 182 A HN 0.582 nan 8.150 nan 0.000 0.445 183 R N -1.218 119.349 120.500 0.111 0.000 2.092 183 R HA -0.071 4.266 4.340 -0.005 0.000 0.231 183 R C 2.266 178.612 176.300 0.076 0.000 1.119 183 R CA 1.702 57.853 56.100 0.085 0.000 0.970 183 R CB -0.605 29.730 30.300 0.058 0.000 0.864 183 R HN 0.515 nan 8.270 nan 0.000 0.440 184 T N 0.613 115.213 114.554 0.076 0.000 2.708 184 T HA -0.100 4.248 4.350 -0.005 0.000 0.266 184 T C 1.952 176.667 174.700 0.024 0.000 1.037 184 T CA 1.312 63.451 62.100 0.066 0.000 1.146 184 T CB -0.121 68.826 68.868 0.131 0.000 0.865 184 T HN -0.015 nan 8.240 nan 0.000 0.435 185 V N 1.808 121.748 119.914 0.044 0.000 2.287 185 V HA -0.225 3.892 4.120 -0.005 0.000 0.248 185 V C 2.870 179.014 176.094 0.083 0.000 1.053 185 V CA 1.880 64.216 62.300 0.059 0.000 1.027 185 V CB -1.218 30.751 31.823 0.243 0.000 0.646 185 V HN 0.538 nan 8.190 nan 0.000 0.447 186 A N -0.409 122.493 122.820 0.138 0.000 1.933 186 A HA -0.236 4.081 4.320 -0.005 0.000 0.218 186 A C 2.280 179.935 177.584 0.119 0.000 1.175 186 A CA 1.958 54.117 52.037 0.205 0.000 0.628 186 A CB -0.435 18.708 19.000 0.240 0.000 0.814 186 A HN 0.571 nan 8.150 nan 0.000 0.444 187 K N -0.470 119.970 120.400 0.066 0.000 2.063 187 K HA -0.090 4.227 4.320 -0.005 0.000 0.208 187 K C 1.832 178.436 176.600 0.008 0.000 1.048 187 K CA 1.520 57.827 56.287 0.033 0.000 0.928 187 K CB -0.375 32.131 32.500 0.011 0.000 0.713 187 K HN 0.310 nan 8.250 nan 0.000 0.442 188 V N 1.547 121.456 119.914 -0.008 0.000 2.427 188 V HA -0.187 3.930 4.120 -0.005 0.000 0.248 188 V C 2.073 178.124 176.094 -0.071 0.000 1.051 188 V CA 1.530 63.824 62.300 -0.010 0.000 1.048 188 V CB -0.317 31.499 31.823 -0.012 0.000 0.666 188 V HN 0.268 nan 8.190 nan 0.000 0.456 189 L N -2.212 118.904 121.223 -0.179 0.000 2.298 189 L HA 0.046 4.383 4.340 -0.005 0.000 0.209 189 L C 1.972 178.563 176.870 -0.465 0.000 1.084 189 L CA 1.315 55.885 54.840 -0.451 0.000 0.816 189 L CB -0.115 41.450 42.059 -0.823 0.000 0.967 189 L HN 0.352 nan 8.230 nan 0.000 0.460 190 Y N -1.930 118.336 120.300 -0.056 0.000 2.423 190 Y HA 0.269 4.816 4.550 -0.006 0.000 0.257 190 Y C 2.043 177.910 175.900 -0.054 0.000 1.087 190 Y CA -0.017 58.039 58.100 -0.072 0.000 1.258 190 Y CB 0.519 38.931 38.460 -0.081 0.000 1.237 190 Y HN -0.014 nan 8.280 nan 0.000 0.517 191 G N -0.397 108.458 108.800 0.093 0.000 3.337 191 G HA2 0.380 4.337 3.960 -0.005 0.000 0.246 191 G HA3 0.380 4.337 3.960 -0.005 0.000 0.246 191 G C 1.225 176.137 174.900 0.020 0.000 1.131 191 G CA 0.274 45.405 45.100 0.051 0.000 0.773 191 G HN 0.454 nan 8.290 nan 0.000 0.544 192 G N -0.886 107.919 108.800 0.009 0.000 2.141 192 G HA2 -0.041 3.916 3.960 -0.005 0.000 0.242 192 G HA3 -0.041 3.916 3.960 -0.005 0.000 0.242 192 G C 1.278 176.179 174.900 0.002 0.000 0.982 192 G CA 0.752 45.851 45.100 -0.001 0.000 0.662 192 G HN 1.120 nan 8.290 nan 0.000 0.527 193 A N -0.927 121.898 122.820 0.008 0.000 2.019 193 A HA 0.520 4.837 4.320 -0.005 0.000 0.219 193 A C 1.252 178.864 177.584 0.047 0.000 1.164 193 A CA 1.442 53.498 52.037 0.032 0.000 0.644 193 A CB 0.007 19.039 19.000 0.053 0.000 0.805 193 A HN 0.828 nan 8.150 nan 0.000 0.449 194 L N -0.888 120.342 121.223 0.012 0.000 2.323 194 L HA 0.368 4.705 4.340 -0.005 0.000 0.265 194 L C 0.631 177.481 176.870 -0.034 0.000 1.012 194 L CA -0.874 53.963 54.840 -0.006 0.000 0.820 194 L CB 1.979 44.007 42.059 -0.051 0.000 1.334 194 L HN 0.243 nan 8.230 nan 0.000 0.427 195 T N -2.567 111.965 114.554 -0.036 0.000 2.791 195 T HA -0.055 4.292 4.350 -0.005 0.000 0.323 195 T C 1.227 175.882 174.700 -0.076 0.000 1.082 195 T CA 0.220 62.293 62.100 -0.045 0.000 1.084 195 T CB 1.030 69.878 68.868 -0.034 0.000 0.992 195 T HN 0.661 nan 8.240 nan 0.000 0.547 196 S N 0.906 116.567 115.700 -0.065 0.000 2.359 196 S HA -0.189 4.278 4.470 -0.005 0.000 0.224 196 S C 2.248 176.794 174.600 -0.090 0.000 1.035 196 S CA 2.217 60.372 58.200 -0.075 0.000 1.018 196 S CB -1.472 61.689 63.200 -0.066 0.000 0.876 196 S HN 1.029 nan 8.310 nan 0.000 0.448 197 T N -0.987 113.514 114.554 -0.088 0.000 2.708 197 T HA -0.021 4.326 4.350 -0.005 0.000 0.266 197 T C 2.040 176.629 174.700 -0.185 0.000 1.037 197 T CA 1.790 63.834 62.100 -0.093 0.000 1.146 197 T CB -0.932 67.899 68.868 -0.062 0.000 0.865 197 T HN 0.331 nan 8.240 nan 0.000 0.435 198 S N 1.187 116.737 115.700 -0.250 0.000 2.383 198 S HA -0.063 4.404 4.470 -0.005 0.000 0.227 198 S C 2.333 176.539 174.600 -0.656 0.000 1.026 198 S CA 1.462 59.320 58.200 -0.569 0.000 0.981 198 S CB -0.838 62.118 63.200 -0.407 0.000 0.818 198 S HN 0.694 nan 8.310 nan 0.000 0.472 199 T N 0.604 114.943 114.554 -0.358 0.000 2.708 199 T HA -0.155 4.192 4.350 -0.005 0.000 0.266 199 T C 1.710 176.226 174.700 -0.307 0.000 1.037 199 T CA 1.780 63.700 62.100 -0.299 0.000 1.146 199 T CB -0.465 68.293 68.868 -0.183 0.000 0.865 199 T HN 0.525 nan 8.240 nan 0.000 0.435 200 H N 0.905 119.786 119.070 -0.316 0.000 2.353 200 H HA -0.053 4.500 4.556 -0.005 0.000 0.300 200 H C 2.308 177.439 175.328 -0.327 0.000 1.090 200 H CA 1.960 57.848 56.048 -0.266 0.000 1.327 200 H CB -0.527 29.123 29.762 -0.186 0.000 1.383 200 H HN 0.193 nan 8.280 nan 0.000 0.508 201 T N 0.541 114.812 114.554 -0.473 0.000 2.708 201 T HA -0.148 4.199 4.350 -0.005 0.000 0.266 201 T C 2.192 176.343 174.700 -0.915 0.000 1.037 201 T CA 1.481 63.178 62.100 -0.672 0.000 1.146 201 T CB -0.401 68.034 68.868 -0.722 0.000 0.865 201 T HN 0.343 nan 8.240 nan 0.000 0.435 202 I N 0.612 120.632 120.570 -0.917 0.000 2.315 202 I HA -0.155 4.012 4.170 -0.005 0.000 0.248 202 I C 2.515 178.441 176.117 -0.318 0.000 1.117 202 I CA 1.423 62.357 61.300 -0.609 0.000 1.404 202 I CB -0.104 37.668 38.000 -0.380 0.000 1.071 202 I HN 0.340 nan 8.210 nan 0.000 0.419 203 E N 0.271 120.256 120.200 -0.358 0.000 2.058 203 E HA -0.242 4.105 4.350 -0.005 0.000 0.194 203 E C 2.229 178.770 176.600 -0.099 0.000 0.997 203 E CA 0.972 57.212 56.400 -0.267 0.000 0.801 203 E CB -0.033 29.414 29.700 -0.421 0.000 0.746 203 E HN 0.384 nan 8.360 nan 0.000 0.450 204 R N 0.134 120.498 120.500 -0.228 0.000 2.096 204 R HA -0.138 4.199 4.340 -0.005 0.000 0.235 204 R C 1.961 178.354 176.300 0.155 0.000 1.127 204 R CA 0.903 56.962 56.100 -0.068 0.000 0.968 204 R CB -0.617 29.593 30.300 -0.150 0.000 0.861 204 R HN 0.342 nan 8.270 nan 0.000 0.440 205 W N 1.327 122.589 121.300 -0.064 0.000 2.358 205 W HA -0.040 4.616 4.660 -0.006 0.000 0.303 205 W C 2.234 178.729 176.519 -0.041 0.000 1.208 205 W CA 0.421 57.749 57.345 -0.028 0.000 1.274 205 W CB -1.050 28.411 29.460 0.002 0.000 1.138 205 W HN 0.029 nan 8.180 nan 0.000 0.515 206 L N -0.532 120.790 121.223 0.165 0.000 2.046 206 L HA -0.219 4.118 4.340 -0.005 0.000 0.208 206 L C 2.310 179.221 176.870 0.069 0.000 1.077 206 L CA 1.174 56.045 54.840 0.052 0.000 0.747 206 L CB -0.893 41.162 42.059 -0.006 0.000 0.896 206 L HN -0.125 nan 8.230 nan 0.000 0.432 207 I N -0.106 120.540 120.570 0.126 0.000 2.208 207 I HA -0.217 3.950 4.170 -0.005 0.000 0.245 207 I C 2.229 178.385 176.117 0.066 0.000 1.097 207 I CA 1.579 62.934 61.300 0.091 0.000 1.363 207 I CB -0.677 37.403 38.000 0.134 0.000 1.051 207 I HN 0.277 nan 8.210 nan 0.000 0.413 208 G N 0.337 109.187 108.800 0.084 0.000 3.124 208 G HA2 -0.106 3.851 3.960 -0.005 0.000 0.212 208 G HA3 -0.106 3.851 3.960 -0.005 0.000 0.212 208 G C 0.424 175.345 174.900 0.036 0.000 1.181 208 G CA -0.267 44.870 45.100 0.063 0.000 0.803 208 G HN 0.306 nan 8.290 nan 0.000 0.529 209 N N 0.506 119.225 118.700 0.031 0.000 2.293 209 N HA -0.045 4.692 4.740 -0.005 0.000 0.253 209 N C 1.241 176.756 175.510 0.009 0.000 1.248 209 N CA 0.460 53.518 53.050 0.013 0.000 0.845 209 N CB 0.462 38.952 38.487 0.005 0.000 1.073 209 N HN 0.279 nan 8.380 nan 0.000 0.464 210 Q N 0.993 120.801 119.800 0.013 0.000 2.319 210 Q HA 0.026 4.363 4.340 -0.005 0.000 0.202 210 Q C 0.702 176.716 176.000 0.023 0.000 0.896 210 Q CA 0.840 56.655 55.803 0.021 0.000 0.942 210 Q CB 0.351 29.109 28.738 0.033 0.000 1.083 210 Q HN 0.877 nan 8.270 nan 0.000 0.510 211 T N -4.530 110.031 114.554 0.013 0.000 3.054 211 T HA 0.175 4.522 4.350 -0.005 0.000 0.255 211 T C 1.307 175.985 174.700 -0.038 0.000 1.035 211 T CA 0.335 62.431 62.100 -0.008 0.000 0.941 211 T CB 0.654 69.517 68.868 -0.007 0.000 1.026 211 T HN 0.164 nan 8.240 nan 0.000 0.533 212 G N 0.602 109.380 108.800 -0.036 0.000 3.393 212 G HA2 0.201 4.158 3.960 -0.005 0.000 0.255 212 G HA3 0.201 4.158 3.960 -0.005 0.000 0.255 212 G C 0.600 175.461 174.900 -0.066 0.000 1.097 212 G CA -0.241 44.825 45.100 -0.056 0.000 0.780 212 G HN 0.298 nan 8.290 nan 0.000 0.540 213 D N 1.207 121.575 120.400 -0.053 0.000 2.264 213 D HA -0.001 4.636 4.640 -0.005 0.000 0.208 213 D C 2.321 178.576 176.300 -0.075 0.000 0.966 213 D CA 1.049 55.016 54.000 -0.055 0.000 0.864 213 D CB 0.262 41.039 40.800 -0.038 0.000 0.933 213 D HN 0.364 nan 8.370 nan 0.000 0.499 214 A N -0.145 122.625 122.820 -0.083 0.000 2.390 214 A HA 0.207 4.524 4.320 -0.005 0.000 0.232 214 A C 1.467 178.979 177.584 -0.119 0.000 1.233 214 A CA 0.475 52.455 52.037 -0.094 0.000 0.907 214 A CB -0.014 18.937 19.000 -0.081 0.000 0.967 214 A HN 0.279 nan 8.150 nan 0.000 0.512 215 T N -2.854 111.620 114.554 -0.134 0.000 3.160 215 T HA 0.364 4.711 4.350 -0.005 0.000 0.251 215 T C 1.482 176.040 174.700 -0.237 0.000 1.088 215 T CA -0.009 61.994 62.100 -0.162 0.000 1.119 215 T CB -0.533 68.253 68.868 -0.137 0.000 2.590 215 T HN -0.041 nan 8.240 nan 0.000 0.482 216 L N 1.668 122.722 121.223 -0.282 0.000 2.013 216 L HA -0.131 4.206 4.340 -0.005 0.000 0.212 216 L C 3.233 179.671 176.870 -0.719 0.000 1.073 216 L CA 1.997 56.531 54.840 -0.511 0.000 0.753 216 L CB -0.574 41.207 42.059 -0.463 0.000 0.890 216 L HN 0.625 nan 8.230 nan 0.000 0.432 217 R N 0.352 120.609 120.500 -0.405 0.000 2.189 217 R HA -0.081 4.256 4.340 -0.005 0.000 0.223 217 R C 2.005 178.163 176.300 -0.237 0.000 1.092 217 R CA 1.110 57.049 56.100 -0.267 0.000 0.989 217 R CB -0.565 29.702 30.300 -0.055 0.000 0.876 217 R HN 0.256 nan 8.270 nan 0.000 0.457 218 A N 1.250 123.929 122.820 -0.236 0.000 2.067 218 A HA 0.013 4.330 4.320 -0.005 0.000 0.219 218 A C 2.153 179.606 177.584 -0.218 0.000 1.158 218 A CA 1.267 53.193 52.037 -0.185 0.000 0.661 218 A CB -0.501 18.406 19.000 -0.155 0.000 0.801 218 A HN 0.556 nan 8.150 nan 0.000 0.452 219 G N -2.016 106.584 108.800 -0.333 0.000 3.126 219 G HA2 0.398 4.355 3.960 -0.005 0.000 0.224 219 G HA3 0.398 4.355 3.960 -0.005 0.000 0.224 219 G C 0.196 174.929 174.900 -0.278 0.000 1.142 219 G CA -0.404 44.509 45.100 -0.311 0.000 0.759 219 G HN 0.367 nan 8.290 nan 0.000 0.550 220 F N 0.408 120.164 119.950 -0.324 0.000 2.432 220 F HA 0.378 4.901 4.527 -0.007 0.000 0.329 220 F C -1.836 173.597 175.800 -0.612 0.000 1.076 220 F CA -2.849 54.809 58.000 -0.569 0.000 1.018 220 F CB 1.702 40.444 39.000 -0.431 0.000 1.201 220 F HN -0.157 nan 8.300 nan 0.000 0.489 221 P HA -0.029 nan 4.420 nan 0.000 0.266 221 P C -0.013 177.089 177.300 -0.331 0.000 1.193 221 P CA -0.072 62.656 63.100 -0.619 0.000 0.770 221 P CB 0.561 31.696 31.700 -0.941 0.000 0.836 222 K N 1.924 122.231 120.400 -0.154 0.000 2.432 222 K HA -0.065 4.252 4.320 -0.005 0.000 0.196 222 K C 0.804 177.423 176.600 0.031 0.000 1.038 222 K CA 1.006 57.267 56.287 -0.042 0.000 0.986 222 K CB -0.336 32.144 32.500 -0.034 0.000 0.782 222 K HN 0.582 nan 8.250 nan 0.000 0.485 223 D N -1.380 119.055 120.400 0.058 0.000 2.350 223 D HA -0.085 4.552 4.640 -0.005 0.000 0.213 223 D C 0.194 176.682 176.300 0.314 0.000 1.031 223 D CA -0.182 53.913 54.000 0.158 0.000 0.861 223 D CB -0.238 40.654 40.800 0.154 0.000 0.926 223 D HN -0.107 nan 8.370 nan 0.000 0.520 224 W N 1.411 122.734 121.300 0.040 0.000 2.190 224 W HA 0.323 4.983 4.660 -0.001 0.000 0.330 224 W C 0.189 176.752 176.519 0.073 0.000 1.299 224 W CA -1.380 55.994 57.345 0.050 0.000 1.215 224 W CB 0.508 29.953 29.460 -0.025 0.000 1.147 224 W HN -0.343 nan 8.180 nan 0.000 0.563 225 V N 5.031 125.129 119.914 0.306 0.000 2.427 225 V HA 0.271 4.388 4.120 -0.005 0.000 0.268 225 V C 0.046 176.232 176.094 0.154 0.000 1.046 225 V CA -0.608 61.835 62.300 0.238 0.000 0.970 225 V CB 0.265 32.249 31.823 0.268 0.000 1.001 225 V HN 0.248 nan 8.190 nan 0.000 0.476 226 V N 3.943 123.866 119.914 0.015 0.000 2.638 226 V HA 0.898 5.015 4.120 -0.005 0.000 0.306 226 V C 0.384 176.234 176.094 -0.407 0.000 1.052 226 V CA -0.362 61.818 62.300 -0.200 0.000 0.885 226 V CB 1.982 33.909 31.823 0.173 0.000 0.999 226 V HN 0.936 nan 8.190 nan 0.000 0.424 227 G N 3.025 111.297 108.800 -0.880 0.000 2.638 227 G HA2 0.859 4.816 3.960 -0.005 0.000 0.302 227 G HA3 0.859 4.816 3.960 -0.005 0.000 0.302 227 G C -1.320 173.450 174.900 -0.215 0.000 1.365 227 G CA -0.460 44.412 45.100 -0.379 0.000 0.987 227 G HN 0.814 nan 8.290 nan 0.000 0.495 228 E N 0.014 120.166 120.200 -0.080 0.000 2.437 228 E HA 0.689 5.036 4.350 -0.005 0.000 0.280 228 E C -1.285 175.294 176.600 -0.035 0.000 1.044 228 E CA -1.283 55.100 56.400 -0.029 0.000 0.826 228 E CB 1.677 31.384 29.700 0.011 0.000 1.358 228 E HN 0.392 nan 8.360 nan 0.000 0.459 229 K N 0.439 120.848 120.400 0.015 0.000 2.463 229 K HA 0.497 4.814 4.320 -0.005 0.000 0.255 229 K C -0.945 175.679 176.600 0.041 0.000 0.942 229 K CA -0.322 55.992 56.287 0.044 0.000 0.814 229 K CB 1.347 33.926 32.500 0.133 0.000 1.122 229 K HN 0.765 nan 8.250 nan 0.000 0.425 230 T N 0.104 114.664 114.554 0.008 0.000 2.849 230 T HA 0.772 5.119 4.350 -0.005 0.000 0.284 230 T C 0.428 175.132 174.700 0.007 0.000 1.004 230 T CA -0.575 61.513 62.100 -0.020 0.000 1.021 230 T CB 1.447 70.288 68.868 -0.046 0.000 1.013 230 T HN 0.574 nan 8.240 nan 0.000 0.527 231 G N -0.265 108.529 108.800 -0.010 0.000 2.696 231 G HA2 0.587 4.544 3.960 -0.005 0.000 0.295 231 G HA3 0.587 4.544 3.960 -0.005 0.000 0.295 231 G C -1.292 173.609 174.900 0.001 0.000 1.398 231 G CA -0.835 44.282 45.100 0.030 0.000 0.920 231 G HN 0.831 nan 8.290 nan 0.000 0.492 232 T N 0.057 114.614 114.554 0.005 0.000 2.928 232 T HA 0.590 4.937 4.350 -0.005 0.000 0.296 232 T C -0.146 174.569 174.700 0.025 0.000 1.000 232 T CA -0.415 61.679 62.100 -0.010 0.000 0.989 232 T CB 0.604 69.432 68.868 -0.068 0.000 1.005 232 T HN 1.193 nan 8.240 nan 0.000 0.442 233 C N 0.901 120.228 119.300 0.045 0.000 3.213 233 C HA 1.000 5.457 4.460 -0.005 0.000 0.319 233 C C 0.779 175.795 174.990 0.043 0.000 1.386 233 C CA -1.420 57.631 59.018 0.055 0.000 1.494 233 C CB 0.426 28.218 27.740 0.086 0.000 1.905 233 C HN 1.029 nan 8.230 nan 0.000 0.456 234 A N 0.978 123.823 122.820 0.042 0.000 2.429 234 A HA 0.464 4.781 4.320 -0.005 0.000 0.242 234 A C 0.772 178.379 177.584 0.038 0.000 1.088 234 A CA 0.488 52.544 52.037 0.033 0.000 0.784 234 A CB -0.363 18.656 19.000 0.031 0.000 1.038 234 A HN 1.473 nan 8.150 nan 0.000 0.501 235 N N -0.815 117.902 118.700 0.029 0.000 2.725 235 N HA -0.207 4.530 4.740 -0.005 0.000 0.249 235 N C 0.769 176.304 175.510 0.041 0.000 1.103 235 N CA 2.353 55.421 53.050 0.030 0.000 0.707 235 N CB -1.514 36.990 38.487 0.029 0.000 1.043 235 N HN 2.144 nan 8.380 nan 0.000 0.553 236 G N -2.244 106.578 108.800 0.038 0.000 2.141 236 G HA2 -0.137 3.820 3.960 -0.005 0.000 0.231 236 G HA3 -0.137 3.820 3.960 -0.005 0.000 0.231 236 G C 0.400 175.336 174.900 0.060 0.000 0.984 236 G CA 0.418 45.542 45.100 0.041 0.000 0.660 236 G HN 0.881 nan 8.290 nan 0.000 0.525 237 G N -0.433 108.411 108.800 0.073 0.000 2.370 237 G HA2 0.618 4.575 3.960 -0.005 0.000 0.272 237 G HA3 0.618 4.575 3.960 -0.005 0.000 0.272 237 G C -0.252 174.683 174.900 0.058 0.000 1.208 237 G CA -0.218 44.944 45.100 0.103 0.000 0.856 237 G HN 0.622 nan 8.290 nan 0.000 0.500 238 R N 1.512 122.036 120.500 0.040 0.000 2.512 238 R HA 0.331 4.668 4.340 -0.005 0.000 0.291 238 R C -1.086 175.175 176.300 -0.065 0.000 1.097 238 R CA -0.623 55.467 56.100 -0.016 0.000 0.940 238 R CB 0.770 31.049 30.300 -0.035 0.000 1.198 238 R HN 0.581 nan 8.270 nan 0.000 0.429 239 N N 1.835 120.475 118.700 -0.100 0.000 2.405 239 N HA 0.461 5.198 4.740 -0.005 0.000 0.285 239 N C -1.737 173.640 175.510 -0.223 0.000 1.262 239 N CA -0.724 52.175 53.050 -0.253 0.000 0.773 239 N CB 2.087 40.387 38.487 -0.312 0.000 1.490 239 N HN 0.480 nan 8.380 nan 0.000 0.486 240 D N 0.632 120.855 120.400 -0.295 0.000 2.804 240 D HA 0.413 5.050 4.640 -0.005 0.000 0.209 240 D C -1.136 175.096 176.300 -0.113 0.000 1.314 240 D CA -0.387 53.520 54.000 -0.154 0.000 0.894 240 D CB 1.230 41.957 40.800 -0.122 0.000 1.615 240 D HN 0.532 nan 8.370 nan 0.000 0.571 241 I N 0.341 120.918 120.570 0.011 0.000 2.785 241 I HA 1.038 5.205 4.170 -0.005 0.000 0.302 241 I C 0.276 176.544 176.117 0.251 0.000 1.069 241 I CA -0.470 60.918 61.300 0.147 0.000 1.045 241 I CB 2.281 40.410 38.000 0.215 0.000 1.236 241 I HN 0.487 nan 8.210 nan 0.000 0.429 242 G N 3.664 112.665 108.800 0.335 0.000 2.513 242 G HA2 0.342 4.299 3.960 -0.005 0.000 0.182 242 G HA3 0.342 4.299 3.960 -0.005 0.000 0.182 242 G C -1.687 173.467 174.900 0.422 0.000 1.190 242 G CA -0.201 45.111 45.100 0.354 0.000 0.987 242 G HN 1.127 nan 8.290 nan 0.000 0.479 243 F N -0.317 119.785 119.950 0.254 0.000 2.629 243 F HA 0.929 5.454 4.527 -0.003 0.000 0.316 243 F C -1.121 174.883 175.800 0.339 0.000 1.081 243 F CA -2.037 56.097 58.000 0.223 0.000 0.954 243 F CB 1.817 40.891 39.000 0.122 0.000 1.337 243 F HN 0.921 nan 8.300 nan 0.000 0.474 244 F N -1.099 118.966 119.950 0.191 0.000 2.631 244 F HA 0.889 5.414 4.527 -0.004 0.000 0.308 244 F C -1.065 174.817 175.800 0.137 0.000 1.097 244 F CA -1.347 56.652 58.000 -0.002 0.000 0.952 244 F CB 1.055 39.926 39.000 -0.215 0.000 1.307 244 F HN 0.868 nan 8.300 nan 0.000 0.450 245 K N 1.040 121.574 120.400 0.224 0.000 2.394 245 K HA 0.867 5.184 4.320 -0.005 0.000 0.260 245 K C -0.991 175.502 176.600 -0.179 0.000 0.967 245 K CA -0.535 55.787 56.287 0.059 0.000 0.855 245 K CB 1.095 33.687 32.500 0.153 0.000 1.101 245 K HN 1.461 nan 8.250 nan 0.000 0.433 246 A N 2.645 125.219 122.820 -0.410 0.000 2.444 246 A HA 0.606 4.923 4.320 -0.005 0.000 0.332 246 A C 1.127 178.573 177.584 -0.230 0.000 1.430 246 A CA 0.945 52.497 52.037 -0.808 0.000 0.975 246 A CB -0.701 17.636 19.000 -1.105 0.000 1.147 246 A HN 2.303 nan 8.150 nan 0.000 0.524 247 Q N 1.583 121.339 119.800 -0.073 0.000 2.146 247 Q HA -0.366 3.971 4.340 -0.005 0.000 0.412 247 Q C 0.929 176.910 176.000 -0.031 0.000 0.668 247 Q CA 2.845 58.649 55.803 0.002 0.000 0.931 247 Q CB -1.600 27.153 28.738 0.024 0.000 2.824 247 Q HN 0.880 nan 8.270 nan 0.000 0.873 248 E N 0.799 120.971 120.200 -0.046 0.000 2.479 248 E HA 0.097 4.444 4.350 -0.005 0.000 0.193 248 E C -0.008 176.508 176.600 -0.139 0.000 1.049 248 E CA -0.215 56.142 56.400 -0.071 0.000 0.870 248 E CB 0.425 30.088 29.700 -0.061 0.000 0.944 248 E HN 0.380 nan 8.360 nan 0.000 0.492 249 R N 1.962 122.366 120.500 -0.160 0.000 2.234 249 R HA 0.204 4.541 4.340 -0.005 0.000 0.324 249 R C -0.635 175.401 176.300 -0.440 0.000 1.054 249 R CA -0.117 55.795 56.100 -0.314 0.000 0.912 249 R CB 0.485 30.659 30.300 -0.210 0.000 1.030 249 R HN -0.010 nan 8.270 nan 0.000 0.455 250 D N 2.757 122.781 120.400 -0.626 0.000 2.177 250 D HA 0.365 5.002 4.640 -0.005 0.000 0.247 250 D C -0.326 175.403 176.300 -0.953 0.000 1.063 250 D CA -0.007 53.637 54.000 -0.593 0.000 0.867 250 D CB 1.066 41.493 40.800 -0.622 0.000 1.168 250 D HN 0.288 nan 8.370 nan 0.000 0.445 251 Y N -0.303 119.704 120.300 -0.489 0.000 2.581 251 Y HA 0.581 5.127 4.550 -0.005 0.000 0.345 251 Y C -0.061 175.728 175.900 -0.185 0.000 1.036 251 Y CA -1.234 56.547 58.100 -0.532 0.000 1.042 251 Y CB 1.867 39.656 38.460 -1.119 0.000 1.289 251 Y HN 0.381 nan 8.280 nan 0.000 0.471 252 A N 1.358 124.277 122.820 0.165 0.000 2.350 252 A HA 0.829 5.146 4.320 -0.005 0.000 0.324 252 A C -1.578 176.146 177.584 0.233 0.000 1.118 252 A CA -0.791 51.410 52.037 0.273 0.000 0.783 252 A CB 1.541 20.730 19.000 0.314 0.000 1.236 252 A HN 0.641 nan 8.150 nan 0.000 0.457 253 V N 1.007 121.105 119.914 0.306 0.000 2.841 253 V HA 0.840 4.957 4.120 -0.005 0.000 0.310 253 V C -0.601 175.666 176.094 0.288 0.000 1.090 253 V CA 0.122 62.624 62.300 0.337 0.000 0.930 253 V CB 1.877 34.009 31.823 0.514 0.000 1.014 253 V HN 1.813 nan 8.190 nan 0.000 0.425 254 A N 5.443 128.410 122.820 0.246 0.000 2.359 254 A HA 0.870 5.187 4.320 -0.005 0.000 0.303 254 A C -1.467 176.183 177.584 0.110 0.000 1.066 254 A CA -0.508 51.641 52.037 0.186 0.000 0.730 254 A CB 1.938 21.122 19.000 0.307 0.000 1.211 254 A HN 1.110 nan 8.150 nan 0.000 0.439 255 V N 2.962 122.814 119.914 -0.104 0.000 2.483 255 V HA 0.459 4.576 4.120 -0.005 0.000 0.297 255 V C -1.458 174.338 176.094 -0.496 0.000 1.027 255 V CA -0.352 61.851 62.300 -0.163 0.000 0.855 255 V CB 1.092 32.853 31.823 -0.103 0.000 0.995 255 V HN 0.796 nan 8.190 nan 0.000 0.424 256 Y N 2.475 122.593 120.300 -0.303 0.000 2.376 256 Y HA 0.694 5.242 4.550 -0.003 0.000 0.340 256 Y C 0.527 176.065 175.900 -0.604 0.000 0.965 256 Y CA -0.599 57.204 58.100 -0.495 0.000 1.078 256 Y CB 2.473 40.437 38.460 -0.826 0.000 1.193 256 Y HN 0.708 nan 8.280 nan 0.000 0.452 257 T N -1.020 113.439 114.554 -0.159 0.000 2.906 257 T HA 0.763 5.110 4.350 -0.005 0.000 0.295 257 T C -0.795 173.995 174.700 0.149 0.000 1.061 257 T CA -0.834 61.258 62.100 -0.015 0.000 1.000 257 T CB 1.882 70.737 68.868 -0.021 0.000 1.103 257 T HN 0.422 nan 8.240 nan 0.000 0.486 258 T N 1.727 116.414 114.554 0.222 0.000 2.890 258 T HA 0.734 5.081 4.350 -0.005 0.000 0.295 258 T C -0.493 174.276 174.700 0.114 0.000 0.993 258 T CA -0.716 61.501 62.100 0.194 0.000 0.979 258 T CB 1.175 70.186 68.868 0.238 0.000 0.967 258 T HN 1.160 nan 8.240 nan 0.000 0.441 259 A N 4.874 127.736 122.820 0.071 0.000 3.156 259 A HA 0.614 4.931 4.320 -0.005 0.000 0.311 259 A C -2.327 175.275 177.584 0.029 0.000 1.129 259 A CA -1.225 50.837 52.037 0.043 0.000 0.809 259 A CB 0.602 19.617 19.000 0.025 0.000 1.257 259 A HN 0.466 nan 8.150 nan 0.000 0.491 260 P HA -0.146 nan 4.420 nan 0.000 0.219 260 P C 1.225 178.533 177.300 0.012 0.000 1.146 260 P CA 1.267 64.380 63.100 0.022 0.000 0.808 260 P CB 0.291 32.004 31.700 0.021 0.000 0.779 261 K N -1.178 119.228 120.400 0.010 0.000 2.361 261 K HA 0.114 4.431 4.320 -0.005 0.000 0.196 261 K C 0.994 177.593 176.600 -0.001 0.000 1.039 261 K CA 0.215 56.504 56.287 0.004 0.000 1.001 261 K CB -0.094 32.409 32.500 0.004 0.000 0.795 261 K HN 0.271 nan 8.250 nan 0.000 0.495 262 L N 2.068 123.290 121.223 -0.002 0.000 2.436 262 L HA 0.048 4.385 4.340 -0.005 0.000 0.265 262 L C 1.011 177.874 176.870 -0.012 0.000 1.168 262 L CA -0.397 54.438 54.840 -0.009 0.000 0.815 262 L CB 0.938 42.990 42.059 -0.011 0.000 1.109 262 L HN 0.084 nan 8.230 nan 0.000 0.462 263 S N 0.975 116.665 115.700 -0.017 0.000 2.624 263 S HA 0.279 4.746 4.470 -0.005 0.000 0.263 263 S C 1.052 175.636 174.600 -0.027 0.000 1.287 263 S CA -0.160 58.028 58.200 -0.020 0.000 0.990 263 S CB 1.444 64.631 63.200 -0.022 0.000 0.950 263 S HN 0.696 nan 8.310 nan 0.000 0.561 264 A N 1.072 123.873 122.820 -0.032 0.000 1.908 264 A HA -0.032 4.285 4.320 -0.005 0.000 0.218 264 A C 2.174 179.729 177.584 -0.049 0.000 1.181 264 A CA 1.843 53.855 52.037 -0.043 0.000 0.627 264 A CB -1.447 17.522 19.000 -0.051 0.000 0.818 264 A HN 0.841 nan 8.150 nan 0.000 0.445 265 V N 0.016 119.903 119.914 -0.045 0.000 2.407 265 V HA -0.259 3.858 4.120 -0.005 0.000 0.248 265 V C 2.328 178.393 176.094 -0.048 0.000 1.055 265 V CA 2.233 64.504 62.300 -0.048 0.000 1.049 265 V CB -0.864 30.934 31.823 -0.042 0.000 0.662 265 V HN 0.643 nan 8.190 nan 0.000 0.455 266 E N -0.191 119.985 120.200 -0.041 0.000 2.150 266 E HA -0.168 4.179 4.350 -0.005 0.000 0.193 266 E C 2.466 179.040 176.600 -0.045 0.000 0.985 266 E CA 0.816 57.191 56.400 -0.040 0.000 0.814 266 E CB -0.122 29.560 29.700 -0.031 0.000 0.752 266 E HN 0.554 nan 8.360 nan 0.000 0.466 267 R N 0.751 121.225 120.500 -0.043 0.000 2.090 267 R HA -0.106 4.231 4.340 -0.005 0.000 0.228 267 R C 1.736 177.998 176.300 -0.063 0.000 1.110 267 R CA 1.252 57.324 56.100 -0.046 0.000 0.973 267 R CB -0.084 30.194 30.300 -0.037 0.000 0.869 267 R HN 0.120 nan 8.270 nan 0.000 0.440 268 D N 0.909 121.268 120.400 -0.070 0.000 2.104 268 D HA -0.170 4.467 4.640 -0.005 0.000 0.194 268 D C 1.690 177.935 176.300 -0.091 0.000 0.994 268 D CA 1.352 55.301 54.000 -0.084 0.000 0.830 268 D CB -0.178 40.573 40.800 -0.082 0.000 0.959 268 D HN 0.334 nan 8.370 nan 0.000 0.452 269 E N -0.073 120.079 120.200 -0.079 0.000 2.153 269 E HA -0.146 4.201 4.350 -0.005 0.000 0.194 269 E C 2.070 178.617 176.600 -0.088 0.000 0.988 269 E CA 0.167 56.517 56.400 -0.083 0.000 0.811 269 E CB -0.084 29.575 29.700 -0.068 0.000 0.746 269 E HN 0.114 nan 8.360 nan 0.000 0.466 270 L N 0.793 121.969 121.223 -0.079 0.000 1.989 270 L HA -0.196 4.141 4.340 -0.005 0.000 0.211 270 L C 2.231 179.040 176.870 -0.101 0.000 1.071 270 L CA 1.564 56.356 54.840 -0.079 0.000 0.749 270 L CB -0.417 41.606 42.059 -0.060 0.000 0.890 270 L HN -0.047 nan 8.230 nan 0.000 0.431 271 V N -0.016 119.832 119.914 -0.110 0.000 2.427 271 V HA -0.254 3.863 4.120 -0.005 0.000 0.248 271 V C 2.788 178.775 176.094 -0.177 0.000 1.051 271 V CA 1.508 63.725 62.300 -0.137 0.000 1.048 271 V CB -1.406 30.334 31.823 -0.138 0.000 0.666 271 V HN 0.615 nan 8.190 nan 0.000 0.456 272 A N -0.326 122.388 122.820 -0.175 0.000 1.933 272 A HA -0.210 4.107 4.320 -0.005 0.000 0.218 272 A C 2.490 179.961 177.584 -0.188 0.000 1.175 272 A CA 2.210 54.121 52.037 -0.208 0.000 0.628 272 A CB -0.661 18.236 19.000 -0.172 0.000 0.814 272 A HN 0.503 nan 8.150 nan 0.000 0.444 273 S N -0.430 115.183 115.700 -0.144 0.000 2.368 273 S HA -0.136 4.331 4.470 -0.005 0.000 0.225 273 S C 1.889 176.412 174.600 -0.129 0.000 1.030 273 S CA 1.436 59.561 58.200 -0.124 0.000 0.999 273 S CB -0.471 62.667 63.200 -0.104 0.000 0.844 273 S HN 0.369 nan 8.310 nan 0.000 0.459 274 V N 1.706 121.538 119.914 -0.136 0.000 2.332 274 V HA -0.169 3.948 4.120 -0.005 0.000 0.248 274 V C 2.622 178.660 176.094 -0.093 0.000 1.055 274 V CA 1.917 64.143 62.300 -0.122 0.000 1.038 274 V CB -1.536 30.220 31.823 -0.113 0.000 0.651 274 V HN 0.592 nan 8.190 nan 0.000 0.450 275 G N -1.069 107.616 108.800 -0.192 0.000 2.442 275 G HA2 -0.282 3.675 3.960 -0.005 0.000 0.219 275 G HA3 -0.282 3.675 3.960 -0.005 0.000 0.219 275 G C 1.505 176.356 174.900 -0.082 0.000 1.141 275 G CA 0.819 45.745 45.100 -0.289 0.000 0.763 275 G HN 0.559 nan 8.290 nan 0.000 0.554 276 Q N -0.348 119.385 119.800 -0.111 0.000 2.167 276 Q HA 0.004 4.341 4.340 -0.005 0.000 0.202 276 Q C 2.813 178.805 176.000 -0.012 0.000 0.970 276 Q CA 0.953 56.715 55.803 -0.070 0.000 0.855 276 Q CB -0.080 28.603 28.738 -0.093 0.000 0.911 276 Q HN 0.400 nan 8.270 nan 0.000 0.438 277 V N 0.953 120.862 119.914 -0.009 0.000 2.358 277 V HA -0.261 3.856 4.120 -0.005 0.000 0.246 277 V C 2.103 178.315 176.094 0.197 0.000 1.047 277 V CA 1.533 63.852 62.300 0.032 0.000 1.035 277 V CB -0.451 31.308 31.823 -0.105 0.000 0.658 277 V HN 0.351 nan 8.190 nan 0.000 0.452 278 I N 0.163 120.878 120.570 0.242 0.000 2.151 278 I HA -0.288 3.879 4.170 -0.005 0.000 0.243 278 I C 2.572 178.818 176.117 0.215 0.000 1.080 278 I CA 2.073 63.574 61.300 0.334 0.000 1.339 278 I CB -0.737 37.485 38.000 0.369 0.000 1.039 278 I HN 0.316 nan 8.210 nan 0.000 0.409 279 T N 0.608 115.257 114.554 0.158 0.000 2.720 279 T HA -0.189 4.158 4.350 -0.005 0.000 0.268 279 T C 1.872 176.631 174.700 0.098 0.000 1.037 279 T CA 1.276 63.426 62.100 0.082 0.000 1.144 279 T CB -0.251 68.536 68.868 -0.134 0.000 0.864 279 T HN 0.422 nan 8.240 nan 0.000 0.444 280 Q N 0.933 120.781 119.800 0.079 0.000 2.096 280 Q HA -0.060 4.277 4.340 -0.005 0.000 0.204 280 Q C 2.397 178.457 176.000 0.100 0.000 0.982 280 Q CA 0.947 56.796 55.803 0.078 0.000 0.850 280 Q CB -0.917 27.859 28.738 0.064 0.000 0.901 280 Q HN 0.374 nan 8.270 nan 0.000 0.422 281 L N 1.081 122.381 121.223 0.129 0.000 1.989 281 L HA -0.172 4.165 4.340 -0.005 0.000 0.211 281 L C 2.258 179.156 176.870 0.047 0.000 1.071 281 L CA 1.615 56.501 54.840 0.076 0.000 0.749 281 L CB -0.643 41.424 42.059 0.014 0.000 0.890 281 L HN 0.171 nan 8.230 nan 0.000 0.431 282 I N 0.166 120.775 120.570 0.065 0.000 2.226 282 I HA -0.307 3.860 4.170 -0.005 0.000 0.245 282 I C 2.742 178.926 176.117 0.112 0.000 1.100 282 I CA 1.134 62.460 61.300 0.042 0.000 1.374 282 I CB -1.102 36.906 38.000 0.013 0.000 1.057 282 I HN 0.319 nan 8.210 nan 0.000 0.413 283 L N 0.849 122.169 121.223 0.161 0.000 2.265 283 L HA -0.174 4.163 4.340 -0.005 0.000 0.215 283 L C 2.615 179.540 176.870 0.092 0.000 1.117 283 L CA 1.398 56.326 54.840 0.147 0.000 0.782 283 L CB -0.551 41.586 42.059 0.130 0.000 0.914 283 L HN 0.358 nan 8.230 nan 0.000 0.441 284 S N -1.364 114.379 115.700 0.072 0.000 2.481 284 S HA -0.018 4.449 4.470 -0.005 0.000 0.231 284 S C 1.157 175.785 174.600 0.046 0.000 0.996 284 S CA 0.669 58.901 58.200 0.053 0.000 0.942 284 S CB -0.842 62.385 63.200 0.046 0.000 0.768 284 S HN 0.433 nan 8.310 nan 0.000 0.520 285 T N 0.000 114.585 114.554 0.051 0.000 3.816 285 T HA 0.000 4.347 4.350 -0.005 0.000 0.228 285 T CA 0.000 62.128 62.100 0.046 0.000 1.349 285 T CB 0.000 68.900 68.868 0.053 0.000 0.612 285 T HN 0.000 nan 8.240 nan 0.000 0.658