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 1d2v_1_C DATA FIRST_RESID 113 DATA SEQUENCE VNcETScVQQ PPcFPLKIPP NDPRIKNQAD cIPFFRSXPA CPGSNITIRN DATA SEQUENCE QINALTSFVD ASMVYGSEEP LARNLRNMSN QLGLLAVNQR FQDNGRALLP DATA SEQUENCE FDNLHDDPcL LTNRSARIPc FLAGDTRSSE MPELTSMHTL LLREHNRLAT DATA SEQUENCE ELKSLNPRWD GERLYQEARK IVGAMVQIIT YRDYLPLVLG PTAMRKYLPT DATA SEQUENCE YRSYNDSVDP RIANVFTNAF RYGHTLIQPF MFRLDNRYQP MEPNPRVPLS DATA SEQUENCE RVFFASWRVV LEGGIDPILR GLMATPAKLN RQNQIAVDEI RERLFEQVMR DATA SEQUENCE IGLDLPALNM QRSRDHGLPG YNAWRRFcGL PQPETVGQLG TVLRNLKLAR DATA SEQUENCE KLMEQYGTPN NIDIWMGGVS EPLKRKGRVG PLLAcIIGTQ FRKLRDGDRF DATA SEQUENCE WWENEGVFSM QQRQALAQIS LPRIIcDNTG ITTVSKNNIF MSNSYPRDFV DATA SEQUENCE NcSTLPALNL ASWREA 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 113 V HA 0.000 nan 4.120 nan 0.000 0.244 113 V C 0.000 176.090 176.094 -0.007 0.000 1.182 113 V CA 0.000 62.302 62.300 0.003 0.000 1.235 113 V CB 0.000 31.833 31.823 0.017 0.000 1.184 114 N N 0.125 118.833 118.700 0.014 0.000 2.482 114 N HA -0.171 4.540 4.740 -0.049 0.000 0.288 114 N C 0.489 175.927 175.510 -0.119 0.000 1.319 114 N CA 0.816 53.881 53.050 0.025 0.000 0.671 114 N CB -1.020 37.499 38.487 0.052 0.000 0.911 114 N HN 0.791 nan 8.380 nan 0.000 0.531 115 c N 1.446 119.821 118.600 -0.374 0.000 2.400 115 c HA -0.126 4.415 4.570 -0.049 0.000 0.291 115 c C 2.128 175.975 174.090 -0.404 0.000 1.372 115 c CA 0.765 56.696 56.329 -0.662 0.000 1.800 115 c CB -0.646 40.886 42.510 -1.631 0.000 1.869 115 c HN 0.670 nan 8.230 nan 0.000 0.533 116 E N 0.213 120.351 120.200 -0.103 0.000 2.371 116 E HA -0.087 4.234 4.350 -0.049 0.000 0.194 116 E C 1.854 178.469 176.600 0.026 0.000 1.012 116 E CA 1.485 57.933 56.400 0.081 0.000 0.860 116 E CB 0.066 29.898 29.700 0.221 0.000 0.811 116 E HN 0.866 nan 8.360 nan 0.000 0.502 117 T N -2.552 112.000 114.554 -0.004 0.000 3.091 117 T HA 0.162 4.483 4.350 -0.049 0.000 0.277 117 T C 0.265 174.955 174.700 -0.017 0.000 0.996 117 T CA -0.228 61.871 62.100 -0.002 0.000 0.897 117 T CB 0.556 69.429 68.868 0.008 0.000 1.109 117 T HN 0.032 nan 8.240 nan 0.000 0.534 118 S N -0.984 114.694 115.700 -0.037 0.000 2.607 118 S HA 0.510 4.950 4.470 -0.049 0.000 0.273 118 S C -0.164 174.410 174.600 -0.043 0.000 1.148 118 S CA -0.734 57.446 58.200 -0.033 0.000 0.833 118 S CB 1.390 64.573 63.200 -0.029 0.000 1.130 118 S HN 0.176 nan 8.310 nan 0.000 0.470 119 c N 1.892 120.472 118.600 -0.032 0.000 2.778 119 c HA 0.455 4.995 4.570 -0.049 0.000 0.294 119 c C 0.318 174.394 174.090 -0.025 0.000 1.331 119 c CA -0.353 55.956 56.329 -0.034 0.000 1.741 119 c CB -1.421 41.072 42.510 -0.030 0.000 2.106 119 c HN 0.634 nan 8.230 nan 0.000 0.603 120 V N 2.121 122.022 119.914 -0.023 0.000 2.521 120 V HA 0.060 4.151 4.120 -0.049 0.000 0.286 120 V C 0.503 176.598 176.094 0.002 0.000 1.034 120 V CA 0.430 62.725 62.300 -0.009 0.000 1.045 120 V CB 0.788 32.606 31.823 -0.009 0.000 0.974 120 V HN 0.498 nan 8.190 nan 0.000 0.480 121 Q N 5.996 125.809 119.800 0.023 0.000 2.553 121 Q HA 0.287 4.597 4.340 -0.049 0.000 0.221 121 Q C -0.256 175.772 176.000 0.047 0.000 1.219 121 Q CA -0.279 55.559 55.803 0.059 0.000 0.955 121 Q CB 0.303 29.095 28.738 0.090 0.000 1.399 121 Q HN 0.885 nan 8.270 nan 0.000 0.551 122 Q N 2.333 122.156 119.800 0.038 0.000 2.377 122 Q HA 0.551 4.862 4.340 -0.049 0.000 0.279 122 Q C -2.919 173.102 176.000 0.035 0.000 1.049 122 Q CA -2.444 53.376 55.803 0.028 0.000 0.825 122 Q CB 1.701 30.449 28.738 0.016 0.000 1.401 122 Q HN 0.224 nan 8.270 nan 0.000 0.404 123 P HA -0.018 nan 4.420 nan 0.000 0.263 123 P C -2.012 175.317 177.300 0.049 0.000 1.175 123 P CA -0.302 62.826 63.100 0.047 0.000 0.761 123 P CB 0.204 31.924 31.700 0.034 0.000 0.794 124 P HA 0.140 nan 4.420 nan 0.000 0.259 124 P C -0.778 176.602 177.300 0.135 0.000 1.530 124 P CA 0.011 63.178 63.100 0.112 0.000 1.022 124 P CB -0.006 31.784 31.700 0.151 0.000 1.514 125 c N 0.272 118.917 118.600 0.076 0.000 2.466 125 c HA 0.502 5.042 4.570 -0.049 0.000 0.379 125 c C 0.329 174.578 174.090 0.265 0.000 1.251 125 c CA -0.336 56.042 56.329 0.082 0.000 2.263 125 c CB -0.534 41.944 42.510 -0.054 0.000 2.511 125 c HN 0.310 nan 8.230 nan 0.000 0.573 126 F N 4.257 124.299 119.950 0.154 0.000 2.627 126 F HA 0.353 4.845 4.527 -0.060 0.000 0.344 126 F C -2.364 173.411 175.800 -0.042 0.000 1.505 126 F CA -2.972 55.059 58.000 0.051 0.000 1.111 126 F CB 0.283 39.305 39.000 0.036 0.000 1.585 126 F HN 0.407 nan 8.300 nan 0.000 0.582 127 P HA -0.009 nan 4.420 nan 0.000 0.265 127 P C -0.367 176.713 177.300 -0.367 0.000 1.187 127 P CA -0.017 62.997 63.100 -0.144 0.000 0.766 127 P CB 1.166 32.823 31.700 -0.072 0.000 0.820 128 L N 3.706 124.727 121.223 -0.337 0.000 2.410 128 L HA 0.150 4.461 4.340 -0.049 0.000 0.273 128 L C 1.356 178.095 176.870 -0.218 0.000 1.144 128 L CA 0.505 55.129 54.840 -0.360 0.000 0.863 128 L CB -0.469 41.428 42.059 -0.269 0.000 1.140 128 L HN 0.263 nan 8.230 nan 0.000 0.463 129 K N 3.413 123.689 120.400 -0.208 0.000 2.295 129 K HA 0.336 4.627 4.320 -0.049 0.000 0.270 129 K C -0.475 176.061 176.600 -0.107 0.000 1.011 129 K CA -0.477 55.734 56.287 -0.126 0.000 0.953 129 K CB 0.744 33.183 32.500 -0.101 0.000 0.956 129 K HN 0.332 nan 8.250 nan 0.000 0.477 130 I N 4.622 125.146 120.570 -0.078 0.000 2.359 130 I HA 0.240 4.381 4.170 -0.049 0.000 0.294 130 I C -1.817 174.266 176.117 -0.056 0.000 0.987 130 I CA -3.024 58.236 61.300 -0.066 0.000 1.225 130 I CB 0.670 38.639 38.000 -0.052 0.000 1.366 130 I HN 0.481 nan 8.210 nan 0.000 0.466 131 P HA 0.314 nan 4.420 nan 0.000 0.274 131 P C -2.756 174.521 177.300 -0.038 0.000 1.231 131 P CA -1.501 61.569 63.100 -0.049 0.000 0.790 131 P CB -0.167 31.501 31.700 -0.054 0.000 0.951 132 P HA 0.042 nan 4.420 nan 0.000 0.267 132 P C -0.180 177.106 177.300 -0.024 0.000 1.200 132 P CA 0.398 63.483 63.100 -0.026 0.000 0.772 132 P CB -0.276 31.410 31.700 -0.022 0.000 0.855 133 N N -1.192 117.495 118.700 -0.021 0.000 2.747 133 N HA -0.203 4.507 4.740 -0.049 0.000 0.249 133 N C -0.158 175.340 175.510 -0.020 0.000 1.107 133 N CA 0.415 53.455 53.050 -0.018 0.000 0.707 133 N CB -1.243 37.234 38.487 -0.016 0.000 1.054 133 N HN 0.595 nan 8.380 nan 0.000 0.555 134 D N 0.766 121.152 120.400 -0.024 0.000 2.488 134 D HA -0.028 4.583 4.640 -0.049 0.000 0.238 134 D C -0.886 175.402 176.300 -0.020 0.000 1.138 134 D CA -1.180 52.805 54.000 -0.025 0.000 0.873 134 D CB 0.919 41.701 40.800 -0.030 0.000 1.183 134 D HN 0.135 nan 8.370 nan 0.000 0.458 135 P HA -0.121 nan 4.420 nan 0.000 0.225 135 P C 1.017 178.309 177.300 -0.013 0.000 1.148 135 P CA 1.057 64.148 63.100 -0.014 0.000 0.779 135 P CB 0.495 32.188 31.700 -0.013 0.000 0.780 136 R N -0.546 119.944 120.500 -0.016 0.000 2.342 136 R HA 0.234 4.544 4.340 -0.049 0.000 0.179 136 R C 0.946 177.237 176.300 -0.015 0.000 0.989 136 R CA 0.021 56.112 56.100 -0.014 0.000 1.125 136 R CB 0.110 30.401 30.300 -0.015 0.000 1.211 136 R HN -0.044 nan 8.270 nan 0.000 0.568 137 I N 3.523 124.081 120.570 -0.020 0.000 2.243 137 I HA 0.089 4.229 4.170 -0.049 0.000 0.297 137 I C 0.547 176.652 176.117 -0.020 0.000 1.161 137 I CA -0.248 61.040 61.300 -0.020 0.000 1.298 137 I CB 1.246 39.230 38.000 -0.026 0.000 1.475 137 I HN 0.123 nan 8.210 nan 0.000 0.561 138 K N 3.145 123.535 120.400 -0.015 0.000 2.228 138 K HA 0.006 4.296 4.320 -0.049 0.000 0.202 138 K C 0.173 176.764 176.600 -0.015 0.000 1.051 138 K CA 0.654 56.932 56.287 -0.014 0.000 0.960 138 K CB -0.290 32.203 32.500 -0.011 0.000 0.743 138 K HN 0.509 nan 8.250 nan 0.000 0.458 139 N N 2.183 120.874 118.700 -0.015 0.000 2.448 139 N HA 0.022 4.733 4.740 -0.049 0.000 0.250 139 N C 0.657 176.156 175.510 -0.019 0.000 1.136 139 N CA -0.062 52.979 53.050 -0.015 0.000 0.953 139 N CB 0.980 39.459 38.487 -0.013 0.000 1.251 139 N HN 0.087 nan 8.380 nan 0.000 0.502 140 Q N 2.080 121.868 119.800 -0.020 0.000 2.443 140 Q HA -0.129 4.181 4.340 -0.049 0.000 0.213 140 Q C 1.209 177.194 176.000 -0.025 0.000 0.982 140 Q CA 0.972 56.761 55.803 -0.024 0.000 0.894 140 Q CB 0.129 28.854 28.738 -0.021 0.000 0.947 140 Q HN 0.773 nan 8.270 nan 0.000 0.480 141 A N -0.063 122.745 122.820 -0.021 0.000 2.195 141 A HA 0.023 4.313 4.320 -0.049 0.000 0.210 141 A C 0.448 178.017 177.584 -0.024 0.000 1.165 141 A CA 0.103 52.128 52.037 -0.021 0.000 0.806 141 A CB 0.185 19.176 19.000 -0.016 0.000 0.847 141 A HN 0.281 nan 8.150 nan 0.000 0.482 142 D N -0.593 119.792 120.400 -0.025 0.000 2.315 142 D HA 0.463 5.073 4.640 -0.049 0.000 0.275 142 D C 0.584 176.862 176.300 -0.037 0.000 1.218 142 D CA 0.744 54.728 54.000 -0.027 0.000 1.040 142 D CB 0.381 41.168 40.800 -0.022 0.000 1.123 142 D HN 0.595 nan 8.370 nan 0.000 0.541 143 c N -2.212 116.365 118.600 -0.038 0.000 3.249 143 c HA 0.620 5.160 4.570 -0.049 0.000 0.350 143 c C -1.195 172.868 174.090 -0.046 0.000 1.431 143 c CA -1.042 55.255 56.329 -0.053 0.000 1.209 143 c CB -0.035 42.438 42.510 -0.061 0.000 1.546 143 c HN 0.492 nan 8.230 nan 0.000 0.450 144 I N 2.073 122.608 120.570 -0.058 0.000 2.354 144 I HA 0.416 4.556 4.170 -0.049 0.000 0.292 144 I C -2.261 173.855 176.117 -0.002 0.000 0.989 144 I CA -1.860 59.421 61.300 -0.032 0.000 1.188 144 I CB 1.818 39.790 38.000 -0.047 0.000 1.342 144 I HN 0.453 nan 8.210 nan 0.000 0.457 145 P HA 0.048 nan 4.420 nan 0.000 0.262 145 P C -1.074 176.334 177.300 0.181 0.000 1.182 145 P CA 0.444 63.578 63.100 0.057 0.000 0.761 145 P CB 0.178 31.931 31.700 0.089 0.000 0.795 146 F N 3.912 123.824 119.950 -0.063 0.000 2.639 146 F HA 0.443 4.952 4.527 -0.030 0.000 0.326 146 F C -1.779 174.037 175.800 0.027 0.000 1.150 146 F CA -0.818 57.215 58.000 0.055 0.000 1.057 146 F CB 0.902 39.888 39.000 -0.022 0.000 1.300 146 F HN 0.052 nan 8.300 nan 0.000 0.486 147 F N 5.129 124.996 119.950 -0.138 0.000 2.427 147 F HA 0.569 5.067 4.527 -0.048 0.000 0.346 147 F C 0.540 176.263 175.800 -0.129 0.000 1.120 147 F CA -0.826 57.153 58.000 -0.035 0.000 1.033 147 F CB 1.225 40.182 39.000 -0.072 0.000 1.126 147 F HN 0.269 nan 8.300 nan 0.000 0.462 148 R N 1.673 122.381 120.500 0.347 0.000 2.623 148 R HA 0.186 4.496 4.340 -0.049 0.000 0.271 148 R C 0.424 176.833 176.300 0.182 0.000 1.043 148 R CA -0.150 56.157 56.100 0.346 0.000 1.083 148 R CB 0.484 30.959 30.300 0.291 0.000 0.974 148 R HN 0.661 nan 8.270 nan 0.000 0.436 152 A N 0.659 123.469 122.820 -0.017 0.000 1.972 152 A HA 0.035 4.325 4.320 -0.049 0.000 0.219 152 A C 0.964 178.547 177.584 -0.001 0.000 1.169 152 A CA 1.660 53.692 52.037 -0.008 0.000 0.635 152 A CB -0.366 18.628 19.000 -0.009 0.000 0.810 152 A HN 0.724 nan 8.150 nan 0.000 0.446 153 C N 1.063 120.362 119.300 -0.001 0.000 3.002 153 C HA 0.550 4.980 4.460 -0.049 0.000 0.248 153 C C -2.854 172.138 174.990 0.003 0.000 1.153 153 C CA -2.510 56.509 59.018 0.002 0.000 1.502 153 C CB -0.634 27.108 27.740 0.003 0.000 1.805 153 C HN 0.285 nan 8.230 nan 0.000 0.450 154 P HA 0.196 nan 4.420 nan 0.000 0.261 154 P C 1.010 178.314 177.300 0.007 0.000 1.173 154 P CA 1.958 65.063 63.100 0.008 0.000 0.760 154 P CB 0.398 32.104 31.700 0.010 0.000 0.783 155 G N 2.149 110.954 108.800 0.007 0.000 2.200 155 G HA2 -0.308 3.622 3.960 -0.049 0.000 0.267 155 G HA3 -0.308 3.622 3.960 -0.049 0.000 0.267 155 G C 0.507 175.410 174.900 0.004 0.000 0.993 155 G CA 0.453 45.557 45.100 0.006 0.000 0.701 155 G HN 0.787 nan 8.290 nan 0.000 0.524 156 S N -0.355 115.347 115.700 0.003 0.000 2.533 156 S HA 0.361 4.801 4.470 -0.049 0.000 0.282 156 S C 1.062 175.663 174.600 0.002 0.000 1.304 156 S CA -0.038 58.164 58.200 0.003 0.000 1.063 156 S CB 0.476 63.678 63.200 0.003 0.000 0.881 156 S HN 0.267 nan 8.310 nan 0.000 0.493 157 N N 4.089 122.790 118.700 0.002 0.000 2.279 157 N HA 0.350 5.061 4.740 -0.049 0.000 0.226 157 N C 0.399 175.910 175.510 0.002 0.000 1.126 157 N CA 0.148 53.198 53.050 0.001 0.000 0.846 157 N CB -0.005 38.482 38.487 0.001 0.000 1.050 157 N HN 0.653 nan 8.380 nan 0.000 0.502 158 I N -1.445 119.126 120.570 0.002 0.000 4.046 158 I HA 0.014 4.155 4.170 -0.049 0.000 0.285 158 I C 0.560 176.678 176.117 0.003 0.000 1.183 158 I CA 0.243 61.545 61.300 0.003 0.000 1.337 158 I CB 0.132 38.134 38.000 0.004 0.000 1.478 158 I HN -0.027 nan 8.210 nan 0.000 0.452 159 T N 1.320 115.876 114.554 0.003 0.000 2.918 159 T HA 0.424 4.745 4.350 -0.049 0.000 0.302 159 T C -0.047 174.655 174.700 0.003 0.000 1.045 159 T CA -0.298 61.804 62.100 0.004 0.000 1.114 159 T CB 0.842 69.712 68.868 0.004 0.000 0.965 159 T HN 0.032 nan 8.240 nan 0.000 0.540 160 I N 2.753 123.326 120.570 0.005 0.000 2.436 160 I HA 0.194 4.334 4.170 -0.049 0.000 0.289 160 I C 1.338 177.457 176.117 0.004 0.000 1.083 160 I CA -0.602 60.701 61.300 0.006 0.000 1.372 160 I CB 0.465 38.471 38.000 0.010 0.000 1.408 160 I HN 0.670 nan 8.210 nan 0.000 0.516 161 R N 5.187 125.688 120.500 0.001 0.000 2.566 161 R HA -0.040 4.270 4.340 -0.049 0.000 0.273 161 R C -0.497 175.796 176.300 -0.011 0.000 0.981 161 R CA 0.569 56.665 56.100 -0.006 0.000 1.091 161 R CB 0.288 30.584 30.300 -0.007 0.000 0.924 161 R HN 0.636 nan 8.270 nan 0.000 0.411 162 N N 1.538 120.222 118.700 -0.025 0.000 2.455 162 N HA 0.242 4.952 4.740 -0.049 0.000 0.278 162 N C -1.683 173.774 175.510 -0.089 0.000 1.291 162 N CA -0.630 52.393 53.050 -0.045 0.000 0.780 162 N CB 1.847 40.323 38.487 -0.017 0.000 1.520 162 N HN 0.463 nan 8.380 nan 0.000 0.486 163 Q N 0.136 119.848 119.800 -0.146 0.000 2.240 163 Q HA 0.644 4.955 4.340 -0.049 0.000 0.260 163 Q C -0.518 175.438 176.000 -0.074 0.000 1.018 163 Q CA -0.415 55.279 55.803 -0.181 0.000 0.898 163 Q CB 1.742 30.196 28.738 -0.473 0.000 1.301 163 Q HN 0.523 nan 8.270 nan 0.000 0.469 164 I N 0.850 121.396 120.570 -0.041 0.000 2.493 164 I HA 0.352 4.492 4.170 -0.049 0.000 0.298 164 I C -0.446 175.685 176.117 0.022 0.000 0.998 164 I CA -0.998 60.300 61.300 -0.003 0.000 1.137 164 I CB 1.572 39.573 38.000 0.001 0.000 1.310 164 I HN 0.412 nan 8.210 nan 0.000 0.445 165 N N 3.921 122.635 118.700 0.024 0.000 2.439 165 N HA 0.350 5.060 4.740 -0.049 0.000 0.249 165 N C 0.340 175.868 175.510 0.029 0.000 1.003 165 N CA -0.196 52.873 53.050 0.033 0.000 0.942 165 N CB 1.815 40.312 38.487 0.016 0.000 1.115 165 N HN 0.761 nan 8.380 nan 0.000 0.505 166 A N 4.298 127.141 122.820 0.039 0.000 2.238 166 A HA 0.201 4.492 4.320 -0.049 0.000 0.208 166 A C 0.640 178.252 177.584 0.048 0.000 1.177 166 A CA 0.421 52.481 52.037 0.039 0.000 0.804 166 A CB -0.086 18.937 19.000 0.038 0.000 0.823 166 A HN 0.610 nan 8.150 nan 0.000 0.482 167 L N -0.443 120.809 121.223 0.049 0.000 2.313 167 L HA 0.396 4.706 4.340 -0.049 0.000 0.268 167 L C 0.609 177.504 176.870 0.042 0.000 1.010 167 L CA -0.851 54.025 54.840 0.058 0.000 0.814 167 L CB 1.587 43.688 42.059 0.069 0.000 1.304 167 L HN 0.200 nan 8.230 nan 0.000 0.441 168 T N -2.609 111.987 114.554 0.070 0.000 2.870 168 T HA 0.055 4.375 4.350 -0.049 0.000 0.300 168 T C 1.135 175.812 174.700 -0.038 0.000 0.989 168 T CA -0.157 61.982 62.100 0.065 0.000 1.139 168 T CB 1.137 70.132 68.868 0.213 0.000 0.920 168 T HN 0.769 nan 8.240 nan 0.000 0.537 169 S N 2.615 118.159 115.700 -0.259 0.000 2.423 169 S HA 0.015 4.456 4.470 -0.049 0.000 0.231 169 S C 0.469 174.890 174.600 -0.300 0.000 1.014 169 S CA -0.226 57.768 58.200 -0.344 0.000 0.965 169 S CB -0.865 62.045 63.200 -0.483 0.000 0.785 169 S HN 0.647 nan 8.310 nan 0.000 0.495 170 F N 2.152 122.142 119.950 0.067 0.000 2.553 170 F HA 0.271 4.769 4.527 -0.048 0.000 0.356 170 F C 0.644 176.531 175.800 0.145 0.000 1.142 170 F CA -1.038 57.034 58.000 0.120 0.000 1.322 170 F CB 0.236 39.324 39.000 0.147 0.000 1.126 170 F HN -0.172 nan 8.300 nan 0.000 0.599 171 V N 3.077 123.239 119.914 0.412 0.000 2.302 171 V HA 0.069 4.159 4.120 -0.049 0.000 0.244 171 V C -0.006 176.280 176.094 0.321 0.000 1.160 171 V CA 0.086 62.607 62.300 0.369 0.000 1.127 171 V CB -0.763 31.370 31.823 0.517 0.000 1.253 171 V HN 0.810 nan 8.190 nan 0.000 0.496 172 D N 2.994 123.552 120.400 0.263 0.000 2.594 172 D HA 0.255 4.865 4.640 -0.049 0.000 0.256 172 D C 0.842 177.267 176.300 0.209 0.000 1.393 172 D CA 0.115 54.237 54.000 0.204 0.000 0.797 172 D CB 0.311 41.228 40.800 0.195 0.000 1.110 172 D HN 0.621 nan 8.370 nan 0.000 0.495 173 A N 0.918 123.861 122.820 0.204 0.000 2.822 173 A HA -0.250 4.040 4.320 -0.049 0.000 0.287 173 A C 1.770 179.494 177.584 0.233 0.000 1.479 173 A CA 1.192 53.346 52.037 0.195 0.000 0.779 173 A CB -2.610 16.535 19.000 0.242 0.000 1.022 173 A HN 0.830 nan 8.150 nan 0.000 0.532 174 S N -0.417 115.408 115.700 0.209 0.000 2.474 174 S HA -0.175 4.266 4.470 -0.049 0.000 0.235 174 S C 1.847 176.531 174.600 0.140 0.000 0.997 174 S CA 1.399 59.720 58.200 0.201 0.000 0.949 174 S CB -0.521 62.785 63.200 0.176 0.000 0.766 174 S HN 1.539 nan 8.310 nan 0.000 0.517 175 M N 0.900 120.565 119.600 0.108 0.000 2.549 175 M HA 0.125 4.575 4.480 -0.049 0.000 0.260 175 M C 1.510 177.882 176.300 0.120 0.000 1.076 175 M CA 0.955 56.334 55.300 0.132 0.000 1.090 175 M CB -1.411 31.242 32.600 0.088 0.000 1.418 175 M HN 0.237 nan 8.290 nan 0.000 0.486 176 V N -0.343 119.543 119.914 -0.047 0.000 2.521 176 V HA -0.101 3.989 4.120 -0.049 0.000 0.239 176 V C 1.804 177.674 176.094 -0.374 0.000 1.053 176 V CA 1.082 63.217 62.300 -0.275 0.000 1.073 176 V CB -0.813 30.645 31.823 -0.609 0.000 0.746 176 V HN 0.277 nan 8.190 nan 0.000 0.476 177 Y N 0.981 121.314 120.300 0.055 0.000 2.510 177 Y HA 0.525 5.045 4.550 -0.049 0.000 0.273 177 Y C 1.394 177.342 175.900 0.081 0.000 1.119 177 Y CA 0.366 58.505 58.100 0.065 0.000 1.286 177 Y CB -0.141 38.350 38.460 0.052 0.000 1.061 177 Y HN 0.352 nan 8.280 nan 0.000 0.542 178 G N -0.308 108.594 108.800 0.171 0.000 2.719 178 G HA2 -0.160 3.771 3.960 -0.049 0.000 0.686 178 G HA3 -0.160 3.771 3.960 -0.049 0.000 0.686 178 G C 0.255 175.241 174.900 0.143 0.000 1.201 178 G CA -0.183 44.998 45.100 0.135 0.000 0.768 178 G HN 0.069 nan 8.290 nan 0.000 0.629 179 S N 0.721 116.489 115.700 0.112 0.000 2.554 179 S HA 0.292 4.732 4.470 -0.049 0.000 0.226 179 S C 0.473 175.123 174.600 0.083 0.000 0.980 179 S CA 0.523 58.787 58.200 0.106 0.000 0.939 179 S CB 0.344 63.603 63.200 0.099 0.000 0.832 179 S HN 0.613 nan 8.310 nan 0.000 0.486 180 E N 0.694 120.938 120.200 0.073 0.000 2.272 180 E HA 0.263 4.584 4.350 -0.049 0.000 0.269 180 E C -0.084 176.545 176.600 0.050 0.000 0.877 180 E CA -0.450 55.983 56.400 0.055 0.000 0.755 180 E CB 1.608 31.333 29.700 0.043 0.000 1.192 180 E HN 0.108 nan 8.360 nan 0.000 0.422 181 E N 1.857 122.080 120.200 0.038 0.000 2.038 181 E HA -0.172 4.149 4.350 -0.049 0.000 0.195 181 E C -0.951 175.658 176.600 0.016 0.000 1.000 181 E CA 1.347 57.763 56.400 0.027 0.000 0.803 181 E CB -0.818 28.892 29.700 0.016 0.000 0.750 181 E HN 0.337 nan 8.360 nan 0.000 0.448 182 P HA -0.178 nan 4.420 nan 0.000 0.215 182 P C 1.633 178.940 177.300 0.010 0.000 1.157 182 P CA 0.891 63.994 63.100 0.006 0.000 0.868 182 P CB -0.018 31.685 31.700 0.006 0.000 0.788 183 L N -0.388 120.848 121.223 0.022 0.000 2.046 183 L HA -0.101 4.209 4.340 -0.049 0.000 0.208 183 L C 2.216 179.107 176.870 0.035 0.000 1.077 183 L CA 2.082 56.939 54.840 0.029 0.000 0.747 183 L CB -1.540 40.543 42.059 0.039 0.000 0.896 183 L HN -0.121 nan 8.230 nan 0.000 0.432 184 A N -0.152 122.697 122.820 0.048 0.000 1.892 184 A HA -0.306 3.984 4.320 -0.049 0.000 0.218 184 A C 2.567 180.156 177.584 0.008 0.000 1.188 184 A CA 2.144 54.222 52.037 0.069 0.000 0.631 184 A CB -0.750 18.301 19.000 0.086 0.000 0.822 184 A HN 0.551 nan 8.150 nan 0.000 0.447 185 R N -0.419 120.067 120.500 -0.024 0.000 2.092 185 R HA -0.123 4.187 4.340 -0.049 0.000 0.231 185 R C 1.391 177.665 176.300 -0.044 0.000 1.119 185 R CA 1.621 57.682 56.100 -0.064 0.000 0.970 185 R CB -0.264 30.006 30.300 -0.051 0.000 0.864 185 R HN 0.517 nan 8.270 nan 0.000 0.440 186 N N 0.464 119.156 118.700 -0.014 0.000 2.459 186 N HA -0.088 4.623 4.740 -0.049 0.000 0.181 186 N C 1.378 176.889 175.510 0.002 0.000 1.046 186 N CA 0.784 53.831 53.050 -0.004 0.000 0.904 186 N CB 0.058 38.549 38.487 0.007 0.000 0.964 186 N HN 0.304 nan 8.380 nan 0.000 0.444 187 L N -0.027 121.199 121.223 0.006 0.000 2.509 187 L HA 0.089 4.400 4.340 -0.049 0.000 0.222 187 L C 0.560 177.431 176.870 0.002 0.000 1.123 187 L CA 0.322 55.168 54.840 0.011 0.000 0.856 187 L CB 0.132 42.206 42.059 0.026 0.000 0.985 187 L HN -0.076 nan 8.230 nan 0.000 0.456 188 R N 0.809 121.293 120.500 -0.027 0.000 2.349 188 R HA 0.146 4.456 4.340 -0.049 0.000 0.299 188 R C -0.024 176.258 176.300 -0.029 0.000 1.027 188 R CA -0.614 55.455 56.100 -0.052 0.000 0.958 188 R CB 0.552 30.732 30.300 -0.200 0.000 1.047 188 R HN -0.097 nan 8.270 nan 0.000 0.468 189 N N 3.606 122.307 118.700 0.003 0.000 2.399 189 N HA 0.007 4.718 4.740 -0.049 0.000 0.259 189 N C -0.133 175.377 175.510 -0.001 0.000 1.160 189 N CA 0.186 53.243 53.050 0.012 0.000 0.946 189 N CB 0.688 39.198 38.487 0.039 0.000 1.156 189 N HN 0.541 nan 8.380 nan 0.000 0.489 190 M N 1.863 121.455 119.600 -0.013 0.000 2.655 190 M HA 0.107 4.557 4.480 -0.049 0.000 0.311 190 M C 0.621 176.919 176.300 -0.004 0.000 1.229 190 M CA 0.020 55.309 55.300 -0.018 0.000 0.972 190 M CB -0.361 32.220 32.600 -0.033 0.000 1.366 190 M HN 0.301 nan 8.290 nan 0.000 0.500 191 S N 1.870 117.573 115.700 0.005 0.000 2.575 191 S HA 0.081 4.521 4.470 -0.049 0.000 0.215 191 S C 0.305 174.913 174.600 0.013 0.000 0.966 191 S CA -0.089 58.116 58.200 0.008 0.000 0.911 191 S CB -0.235 62.971 63.200 0.009 0.000 0.780 191 S HN 0.767 nan 8.310 nan 0.000 0.514 192 N N -0.740 117.970 118.700 0.018 0.000 3.339 192 N HA 0.116 4.826 4.740 -0.049 0.000 0.275 192 N C -1.282 174.247 175.510 0.031 0.000 1.514 192 N CA -0.752 52.313 53.050 0.025 0.000 0.879 192 N CB 0.263 38.768 38.487 0.030 0.000 1.557 192 N HN -0.303 nan 8.380 nan 0.000 0.524 193 Q N 0.094 119.918 119.800 0.040 0.000 2.237 193 Q HA 0.354 4.665 4.340 -0.049 0.000 0.252 193 Q C 0.216 176.260 176.000 0.074 0.000 0.877 193 Q CA 0.027 55.861 55.803 0.052 0.000 1.011 193 Q CB -0.057 28.712 28.738 0.051 0.000 1.118 193 Q HN 0.619 nan 8.270 nan 0.000 0.458 194 L N -0.911 120.358 121.223 0.077 0.000 2.591 194 L HA 0.165 4.475 4.340 -0.049 0.000 0.228 194 L C 1.076 178.026 176.870 0.133 0.000 1.133 194 L CA 0.237 55.133 54.840 0.093 0.000 0.880 194 L CB -0.184 41.921 42.059 0.076 0.000 1.033 194 L HN 0.350 nan 8.230 nan 0.000 0.450 195 G N 1.348 110.240 108.800 0.153 0.000 2.283 195 G HA2 -0.285 3.645 3.960 -0.049 0.000 0.280 195 G HA3 -0.285 3.645 3.960 -0.049 0.000 0.280 195 G C 0.171 175.305 174.900 0.390 0.000 1.029 195 G CA 0.274 45.526 45.100 0.253 0.000 0.840 195 G HN 0.299 nan 8.290 nan 0.000 0.505 196 L N -1.152 120.236 121.223 0.274 0.000 2.416 196 L HA 0.646 4.957 4.340 -0.049 0.000 0.262 196 L C 1.164 178.175 176.870 0.236 0.000 1.093 196 L CA -1.211 53.816 54.840 0.312 0.000 0.801 196 L CB 0.886 43.052 42.059 0.179 0.000 1.191 196 L HN -0.009 nan 8.230 nan 0.000 0.459 197 L N 1.278 122.611 121.223 0.182 0.000 2.350 197 L HA 0.436 4.746 4.340 -0.049 0.000 0.275 197 L C 0.539 177.435 176.870 0.043 0.000 1.099 197 L CA -0.488 54.381 54.840 0.048 0.000 0.808 197 L CB 1.327 43.356 42.059 -0.050 0.000 1.149 197 L HN 0.706 nan 8.230 nan 0.000 0.442 198 A N 2.982 125.814 122.820 0.019 0.000 2.498 198 A HA 0.433 4.723 4.320 -0.049 0.000 0.239 198 A C -0.120 177.466 177.584 0.003 0.000 1.068 198 A CA -0.210 51.835 52.037 0.013 0.000 0.766 198 A CB 0.267 19.272 19.000 0.008 0.000 1.003 198 A HN 0.598 nan 8.150 nan 0.000 0.497 199 V N 0.782 120.696 119.914 0.000 0.000 3.046 199 V HA 0.575 4.665 4.120 -0.049 0.000 0.316 199 V C 0.031 176.108 176.094 -0.029 0.000 1.104 199 V CA -1.211 61.080 62.300 -0.015 0.000 1.006 199 V CB 1.521 33.340 31.823 -0.007 0.000 1.058 199 V HN 0.917 nan 8.190 nan 0.000 0.440 200 N N 2.141 120.808 118.700 -0.054 0.000 2.411 200 N HA 0.070 4.780 4.740 -0.049 0.000 0.261 200 N C 0.818 176.291 175.510 -0.063 0.000 1.248 200 N CA 0.171 53.159 53.050 -0.103 0.000 0.885 200 N CB 0.717 39.113 38.487 -0.152 0.000 1.062 200 N HN 0.749 nan 8.380 nan 0.000 0.471 201 Q N 2.508 122.272 119.800 -0.060 0.000 2.408 201 Q HA 0.067 4.378 4.340 -0.049 0.000 0.205 201 Q C 0.970 176.920 176.000 -0.083 0.000 0.919 201 Q CA 0.699 56.475 55.803 -0.045 0.000 0.932 201 Q CB 0.346 29.072 28.738 -0.020 0.000 1.058 201 Q HN 0.640 nan 8.270 nan 0.000 0.517 202 R N -1.076 119.350 120.500 -0.125 0.000 2.128 202 R HA 0.185 4.495 4.340 -0.049 0.000 0.211 202 R C 0.061 176.016 176.300 -0.575 0.000 1.067 202 R CA 0.566 56.462 56.100 -0.340 0.000 1.010 202 R CB 0.557 30.665 30.300 -0.319 0.000 0.922 202 R HN 0.022 nan 8.270 nan 0.000 0.457 203 F N 0.068 120.036 119.950 0.029 0.000 2.603 203 F HA 0.418 4.915 4.527 -0.049 0.000 0.317 203 F C -0.197 175.609 175.800 0.009 0.000 1.066 203 F CA -0.879 57.147 58.000 0.044 0.000 0.941 203 F CB 1.851 40.911 39.000 0.100 0.000 1.291 203 F HN -0.295 nan 8.300 nan 0.000 0.472 204 Q N 0.312 120.261 119.800 0.249 0.000 2.423 204 Q HA 0.291 4.601 4.340 -0.049 0.000 0.278 204 Q C -1.844 174.222 176.000 0.110 0.000 1.097 204 Q CA -1.047 54.833 55.803 0.127 0.000 0.809 204 Q CB 3.015 31.799 28.738 0.077 0.000 1.391 204 Q HN 0.486 nan 8.270 nan 0.000 0.428 205 D N 2.115 122.548 120.400 0.055 0.000 2.467 205 D HA 0.108 4.718 4.640 -0.049 0.000 0.220 205 D C -0.612 175.699 176.300 0.017 0.000 1.103 205 D CA -0.135 53.881 54.000 0.027 0.000 0.886 205 D CB -0.028 40.770 40.800 -0.003 0.000 1.025 205 D HN 0.475 nan 8.370 nan 0.000 0.514 206 N N 3.386 122.101 118.700 0.024 0.000 2.714 206 N HA -0.194 4.516 4.740 -0.049 0.000 0.252 206 N C 0.977 176.496 175.510 0.015 0.000 1.014 206 N CA 1.311 54.370 53.050 0.016 0.000 0.735 206 N CB -1.245 37.242 38.487 0.001 0.000 0.924 206 N HN 0.821 nan 8.380 nan 0.000 0.540 207 G N -1.294 107.520 108.800 0.024 0.000 2.143 207 G HA2 -0.351 3.579 3.960 -0.049 0.000 0.249 207 G HA3 -0.351 3.579 3.960 -0.049 0.000 0.249 207 G C 0.132 175.039 174.900 0.013 0.000 0.981 207 G CA 0.665 45.776 45.100 0.019 0.000 0.665 207 G HN 0.627 nan 8.290 nan 0.000 0.528 208 R N -0.241 120.266 120.500 0.011 0.000 2.854 208 R HA 0.758 5.069 4.340 -0.049 0.000 0.271 208 R C 0.357 176.658 176.300 0.001 0.000 0.996 208 R CA -0.353 55.748 56.100 0.002 0.000 0.961 208 R CB 1.437 31.733 30.300 -0.008 0.000 1.182 208 R HN 0.532 nan 8.270 nan 0.000 0.479 209 A N 2.336 125.151 122.820 -0.008 0.000 2.477 209 A HA 0.333 4.623 4.320 -0.049 0.000 0.246 209 A C -0.195 177.362 177.584 -0.046 0.000 1.078 209 A CA -0.036 51.991 52.037 -0.017 0.000 0.770 209 A CB 0.127 19.118 19.000 -0.014 0.000 1.011 209 A HN 0.514 nan 8.150 nan 0.000 0.494 210 L N 1.816 123.008 121.223 -0.052 0.000 2.313 210 L HA 0.452 4.763 4.340 -0.049 0.000 0.268 210 L C -0.052 176.730 176.870 -0.145 0.000 1.010 210 L CA -0.880 53.887 54.840 -0.122 0.000 0.814 210 L CB 1.364 43.395 42.059 -0.047 0.000 1.304 210 L HN 0.614 nan 8.230 nan 0.000 0.441 211 L N 2.635 123.685 121.223 -0.288 0.000 2.461 211 L HA 0.185 4.495 4.340 -0.049 0.000 0.272 211 L C -1.993 174.892 176.870 0.025 0.000 1.197 211 L CA -1.531 53.210 54.840 -0.164 0.000 0.836 211 L CB -0.003 41.881 42.059 -0.291 0.000 1.105 211 L HN 0.317 nan 8.230 nan 0.000 0.477 212 P HA 0.065 nan 4.420 nan 0.000 0.274 212 P C -0.755 176.601 177.300 0.093 0.000 1.237 212 P CA -0.155 62.934 63.100 -0.018 0.000 0.793 212 P CB 0.448 32.159 31.700 0.018 0.000 0.977 213 F N 0.090 120.136 119.950 0.161 0.000 2.410 213 F HA 0.135 4.632 4.527 -0.050 0.000 0.334 213 F C 1.613 177.440 175.800 0.046 0.000 1.134 213 F CA -0.120 57.910 58.000 0.050 0.000 1.227 213 F CB 0.375 39.373 39.000 -0.003 0.000 1.194 213 F HN 0.250 nan 8.300 nan 0.000 0.571 214 D N 0.699 121.241 120.400 0.236 0.000 2.432 214 D HA 0.095 4.705 4.640 -0.049 0.000 0.258 214 D C -0.868 175.484 176.300 0.087 0.000 1.146 214 D CA -0.299 53.779 54.000 0.129 0.000 1.015 214 D CB 0.901 41.759 40.800 0.096 0.000 1.107 214 D HN 0.337 nan 8.370 nan 0.000 0.529 215 N N 1.369 120.103 118.700 0.057 0.000 2.851 215 N HA 0.239 4.949 4.740 -0.049 0.000 0.248 215 N C -1.161 174.369 175.510 0.035 0.000 1.221 215 N CA -0.298 52.776 53.050 0.040 0.000 0.847 215 N CB -0.170 38.342 38.487 0.041 0.000 1.150 215 N HN 0.294 nan 8.380 nan 0.000 0.507 216 L N 1.257 122.494 121.223 0.023 0.000 2.379 216 L HA 0.327 4.638 4.340 -0.049 0.000 0.269 216 L C 1.520 178.435 176.870 0.075 0.000 1.084 216 L CA -0.790 54.067 54.840 0.028 0.000 0.802 216 L CB 1.079 43.130 42.059 -0.014 0.000 1.175 216 L HN 0.415 nan 8.230 nan 0.000 0.448 217 H N 0.297 119.335 119.070 -0.054 0.000 2.372 217 H HA 0.004 4.530 4.556 -0.050 0.000 0.301 217 H C -0.097 175.193 175.328 -0.063 0.000 1.065 217 H CA 1.204 57.221 56.048 -0.051 0.000 1.364 217 H CB 0.330 30.066 29.762 -0.044 0.000 1.406 217 H HN 0.536 nan 8.280 nan 0.000 0.521 218 D N 0.467 120.856 120.400 -0.018 0.000 2.607 218 D HA 0.055 4.666 4.640 -0.049 0.000 0.318 218 D C -1.113 175.118 176.300 -0.115 0.000 1.212 218 D CA -0.265 53.679 54.000 -0.094 0.000 0.861 218 D CB 0.171 40.916 40.800 -0.091 0.000 1.064 218 D HN 0.210 nan 8.370 nan 0.000 0.500 219 D N 1.881 122.217 120.400 -0.106 0.000 2.479 219 D HA -0.046 4.565 4.640 -0.049 0.000 0.257 219 D C -1.208 174.996 176.300 -0.159 0.000 1.230 219 D CA -0.908 53.019 54.000 -0.122 0.000 0.912 219 D CB 1.410 42.149 40.800 -0.102 0.000 1.130 219 D HN 0.167 nan 8.370 nan 0.000 0.515 220 P HA -0.053 nan 4.420 nan 0.000 0.222 220 P C 1.487 178.704 177.300 -0.138 0.000 1.153 220 P CA 0.253 63.170 63.100 -0.304 0.000 0.798 220 P CB 0.123 31.392 31.700 -0.718 0.000 0.796 221 c N -0.223 118.345 118.600 -0.053 0.000 2.422 221 c HA -0.019 4.521 4.570 -0.049 0.000 0.279 221 c C 2.929 177.033 174.090 0.022 0.000 1.305 221 c CA 0.345 56.718 56.329 0.072 0.000 1.757 221 c CB -1.877 40.669 42.510 0.060 0.000 1.962 221 c HN 0.185 nan 8.230 nan 0.000 0.499 222 L N 0.376 121.563 121.223 -0.060 0.000 2.131 222 L HA -0.148 4.162 4.340 -0.049 0.000 0.210 222 L C 2.324 179.146 176.870 -0.080 0.000 1.092 222 L CA 1.395 56.180 54.840 -0.091 0.000 0.759 222 L CB -0.466 41.526 42.059 -0.113 0.000 0.903 222 L HN 0.424 nan 8.230 nan 0.000 0.435 223 L N -0.837 120.352 121.223 -0.056 0.000 2.395 223 L HA -0.093 4.217 4.340 -0.049 0.000 0.218 223 L C 2.653 179.517 176.870 -0.009 0.000 1.130 223 L CA 1.186 55.999 54.840 -0.045 0.000 0.826 223 L CB -0.856 41.175 42.059 -0.048 0.000 0.941 223 L HN 0.386 nan 8.230 nan 0.000 0.451 224 T N -3.519 111.066 114.554 0.052 0.000 2.995 224 T HA -0.094 4.227 4.350 -0.049 0.000 0.269 224 T C 0.947 175.652 174.700 0.008 0.000 1.091 224 T CA 0.625 62.813 62.100 0.146 0.000 1.128 224 T CB -0.086 68.987 68.868 0.342 0.000 0.891 224 T HN 0.217 nan 8.240 nan 0.000 0.492 225 N N 0.208 118.768 118.700 -0.234 0.000 2.747 225 N HA 0.250 4.960 4.740 -0.049 0.000 0.262 225 N C 0.387 175.672 175.510 -0.376 0.000 1.261 225 N CA -0.457 52.268 53.050 -0.542 0.000 0.809 225 N CB 1.248 38.831 38.487 -1.508 0.000 1.450 225 N HN 0.135 nan 8.380 nan 0.000 0.560 226 R N 0.222 120.574 120.500 -0.247 0.000 2.081 226 R HA -0.107 4.203 4.340 -0.049 0.000 0.235 226 R C 1.870 178.060 176.300 -0.183 0.000 1.131 226 R CA 2.011 58.004 56.100 -0.179 0.000 0.960 226 R CB -0.006 30.218 30.300 -0.128 0.000 0.856 226 R HN 0.615 nan 8.270 nan 0.000 0.436 227 S N 0.477 116.052 115.700 -0.208 0.000 2.428 227 S HA -0.019 4.421 4.470 -0.049 0.000 0.230 227 S C 2.168 176.661 174.600 -0.179 0.000 1.014 227 S CA 0.806 58.902 58.200 -0.173 0.000 0.957 227 S CB 0.044 63.144 63.200 -0.166 0.000 0.784 227 S HN 0.341 nan 8.310 nan 0.000 0.499 228 A N 1.903 124.563 122.820 -0.266 0.000 1.968 228 A HA 0.172 4.462 4.320 -0.049 0.000 0.217 228 A C 1.395 178.898 177.584 -0.135 0.000 1.169 228 A CA 0.825 52.735 52.037 -0.213 0.000 0.638 228 A CB -0.605 18.198 19.000 -0.329 0.000 0.812 228 A HN 0.585 nan 8.150 nan 0.000 0.446 229 R N -1.779 118.626 120.500 -0.159 0.000 3.641 229 R HA -0.133 4.178 4.340 -0.049 0.000 0.286 229 R C -0.936 175.254 176.300 -0.183 0.000 1.153 229 R CA 0.709 56.723 56.100 -0.143 0.000 0.775 229 R CB -2.000 28.238 30.300 -0.103 0.000 1.215 229 R HN 0.374 nan 8.270 nan 0.000 0.474 230 I N 2.251 122.711 120.570 -0.183 0.000 2.297 230 I HA 0.225 4.365 4.170 -0.049 0.000 0.291 230 I C -1.144 174.760 176.117 -0.355 0.000 1.033 230 I CA -2.733 58.389 61.300 -0.297 0.000 1.253 230 I CB 0.332 38.274 38.000 -0.096 0.000 1.396 230 I HN -0.077 nan 8.210 nan 0.000 0.476 231 P HA 0.147 nan 4.420 nan 0.000 0.275 231 P C -0.161 176.949 177.300 -0.316 0.000 1.266 231 P CA -0.377 62.488 63.100 -0.392 0.000 0.793 231 P CB 0.818 32.277 31.700 -0.402 0.000 1.074 232 c N -0.273 118.241 118.600 -0.142 0.000 2.700 232 c HA 0.251 4.792 4.570 -0.049 0.000 0.397 232 c C 0.953 175.037 174.090 -0.010 0.000 1.301 232 c CA -0.035 56.264 56.329 -0.051 0.000 2.219 232 c CB -1.435 41.105 42.510 0.050 0.000 2.699 232 c HN 0.364 nan 8.230 nan 0.000 0.669 233 F N 1.204 121.265 119.950 0.185 0.000 2.382 233 F HA 0.463 4.960 4.527 -0.050 0.000 0.331 233 F C 0.323 176.160 175.800 0.061 0.000 1.121 233 F CA -0.496 57.591 58.000 0.145 0.000 1.183 233 F CB 0.453 39.486 39.000 0.055 0.000 1.207 233 F HN 0.281 nan 8.300 nan 0.000 0.555 234 L N 2.870 124.250 121.223 0.262 0.000 2.272 234 L HA 0.764 5.074 4.340 -0.049 0.000 0.289 234 L C -0.429 176.480 176.870 0.064 0.000 1.032 234 L CA 0.009 54.925 54.840 0.128 0.000 0.810 234 L CB 0.161 42.285 42.059 0.109 0.000 1.205 234 L HN 0.701 nan 8.230 nan 0.000 0.422 235 A N 3.211 126.039 122.820 0.015 0.000 2.525 235 A HA 0.675 4.966 4.320 -0.049 0.000 0.291 235 A C 0.832 178.424 177.584 0.013 0.000 1.268 235 A CA -0.093 51.930 52.037 -0.024 0.000 0.712 235 A CB 0.311 19.213 19.000 -0.163 0.000 1.320 235 A HN 0.768 nan 8.150 nan 0.000 0.456 236 G N -0.874 107.949 108.800 0.038 0.000 2.422 236 G HA2 0.122 4.052 3.960 -0.049 0.000 0.218 236 G HA3 0.122 4.052 3.960 -0.049 0.000 0.218 236 G C 0.289 175.244 174.900 0.092 0.000 1.146 236 G CA 1.574 46.713 45.100 0.065 0.000 0.769 236 G HN 0.834 nan 8.290 nan 0.000 0.547 237 D N -1.784 118.687 120.400 0.119 0.000 2.252 237 D HA 0.401 5.011 4.640 -0.049 0.000 0.245 237 D C 1.621 177.952 176.300 0.052 0.000 1.009 237 D CA 0.018 54.087 54.000 0.114 0.000 0.870 237 D CB 1.520 42.435 40.800 0.193 0.000 1.251 237 D HN -0.028 nan 8.370 nan 0.000 0.460 238 T N 0.431 115.021 114.554 0.059 0.000 3.113 238 T HA -0.020 4.300 4.350 -0.049 0.000 0.263 238 T C 1.216 175.958 174.700 0.070 0.000 1.143 238 T CA 0.606 62.736 62.100 0.050 0.000 1.090 238 T CB -0.098 68.796 68.868 0.043 0.000 0.922 238 T HN 0.379 nan 8.240 nan 0.000 0.521 239 R N 1.165 121.714 120.500 0.080 0.000 2.427 239 R HA 0.265 4.575 4.340 -0.049 0.000 0.262 239 R C 2.422 178.758 176.300 0.060 0.000 0.943 239 R CA 0.448 56.616 56.100 0.114 0.000 1.081 239 R CB 0.121 30.502 30.300 0.135 0.000 1.166 239 R HN 0.565 nan 8.270 nan 0.000 0.534 240 S N -0.203 115.451 115.700 -0.077 0.000 2.400 240 S HA -0.149 4.291 4.470 -0.049 0.000 0.232 240 S C 1.584 176.165 174.600 -0.032 0.000 1.025 240 S CA 1.532 59.554 58.200 -0.297 0.000 0.993 240 S CB -0.061 62.702 63.200 -0.729 0.000 0.808 240 S HN 0.141 nan 8.310 nan 0.000 0.478 241 S N 1.033 116.785 115.700 0.087 0.000 2.575 241 S HA 0.187 4.627 4.470 -0.049 0.000 0.215 241 S C 1.491 176.068 174.600 -0.039 0.000 0.966 241 S CA 0.020 58.315 58.200 0.159 0.000 0.911 241 S CB -0.114 63.255 63.200 0.281 0.000 0.780 241 S HN 0.526 nan 8.310 nan 0.000 0.514 242 E N 2.077 122.175 120.200 -0.170 0.000 2.097 242 E HA -0.173 4.147 4.350 -0.049 0.000 0.196 242 E C 0.647 177.054 176.600 -0.321 0.000 1.000 242 E CA 1.017 57.059 56.400 -0.597 0.000 0.804 242 E CB 0.036 29.574 29.700 -0.270 0.000 0.740 242 E HN 0.661 nan 8.360 nan 0.000 0.454 243 M N -3.389 116.170 119.600 -0.068 0.000 2.371 243 M HA 0.365 4.816 4.480 -0.049 0.000 0.287 243 M C -2.605 173.698 176.300 0.006 0.000 1.149 243 M CA -1.820 53.486 55.300 0.010 0.000 0.929 243 M CB 2.312 34.971 32.600 0.100 0.000 1.683 243 M HN -0.402 nan 8.290 nan 0.000 0.470 244 P HA -0.195 nan 4.420 nan 0.000 0.217 244 P C 0.542 177.838 177.300 -0.007 0.000 1.151 244 P CA 1.956 65.041 63.100 -0.024 0.000 0.849 244 P CB 0.128 31.776 31.700 -0.086 0.000 0.787 245 E N -0.789 119.416 120.200 0.008 0.000 2.085 245 E HA -0.184 4.136 4.350 -0.049 0.000 0.194 245 E C 1.882 178.509 176.600 0.044 0.000 0.994 245 E CA 0.881 57.299 56.400 0.031 0.000 0.801 245 E CB -1.242 28.491 29.700 0.054 0.000 0.743 245 E HN 0.144 nan 8.360 nan 0.000 0.453 246 L N 0.821 122.083 121.223 0.064 0.000 2.017 246 L HA -0.165 4.145 4.340 -0.049 0.000 0.208 246 L C 2.000 178.963 176.870 0.155 0.000 1.073 246 L CA 2.113 57.019 54.840 0.109 0.000 0.745 246 L CB -1.017 41.120 42.059 0.129 0.000 0.894 246 L HN 0.106 nan 8.230 nan 0.000 0.432 247 T N -0.807 113.798 114.554 0.086 0.000 2.699 247 T HA -0.183 4.138 4.350 -0.049 0.000 0.268 247 T C 1.978 176.659 174.700 -0.032 0.000 1.036 247 T CA 1.697 63.802 62.100 0.009 0.000 1.147 247 T CB -0.415 68.436 68.868 -0.028 0.000 0.862 247 T HN 0.423 nan 8.240 nan 0.000 0.446 248 S N 1.022 116.708 115.700 -0.023 0.000 2.368 248 S HA -0.041 4.400 4.470 -0.049 0.000 0.225 248 S C 2.116 176.702 174.600 -0.023 0.000 1.030 248 S CA 0.964 59.140 58.200 -0.040 0.000 0.999 248 S CB -0.280 62.904 63.200 -0.026 0.000 0.844 248 S HN 0.325 nan 8.310 nan 0.000 0.459 249 M N 0.811 120.410 119.600 -0.001 0.000 2.175 249 M HA -0.048 4.403 4.480 -0.049 0.000 0.264 249 M C 1.894 178.158 176.300 -0.060 0.000 1.063 249 M CA 1.436 56.717 55.300 -0.032 0.000 1.119 249 M CB -1.562 31.011 32.600 -0.045 0.000 1.377 249 M HN 0.389 nan 8.290 nan 0.000 0.415 250 H N -0.179 118.848 119.070 -0.071 0.000 2.353 250 H HA -0.069 4.457 4.556 -0.050 0.000 0.300 250 H C 1.932 177.185 175.328 -0.125 0.000 1.090 250 H CA 2.055 58.047 56.048 -0.094 0.000 1.327 250 H CB -0.155 29.548 29.762 -0.098 0.000 1.383 250 H HN 0.343 nan 8.280 nan 0.000 0.508 251 T N 1.747 116.285 114.554 -0.026 0.000 2.746 251 T HA -0.129 4.191 4.350 -0.049 0.000 0.267 251 T C 2.211 176.873 174.700 -0.064 0.000 1.039 251 T CA 0.947 62.989 62.100 -0.096 0.000 1.142 251 T CB -0.478 68.296 68.868 -0.157 0.000 0.866 251 T HN 0.096 nan 8.240 nan 0.000 0.444 252 L N 1.180 122.372 121.223 -0.051 0.000 1.990 252 L HA -0.049 4.261 4.340 -0.049 0.000 0.213 252 L C 2.151 178.998 176.870 -0.039 0.000 1.072 252 L CA 1.757 56.572 54.840 -0.042 0.000 0.755 252 L CB -0.682 41.355 42.059 -0.037 0.000 0.889 252 L HN 0.250 nan 8.230 nan 0.000 0.432 253 L N -1.254 119.939 121.223 -0.049 0.000 2.141 253 L HA -0.169 4.142 4.340 -0.049 0.000 0.209 253 L C 2.525 179.377 176.870 -0.030 0.000 1.094 253 L CA 1.059 55.872 54.840 -0.046 0.000 0.763 253 L CB -0.633 41.378 42.059 -0.079 0.000 0.908 253 L HN 0.392 nan 8.230 nan 0.000 0.437 254 L N 0.097 121.292 121.223 -0.047 0.000 2.017 254 L HA -0.217 4.094 4.340 -0.049 0.000 0.208 254 L C 2.849 179.734 176.870 0.025 0.000 1.073 254 L CA 1.601 56.422 54.840 -0.033 0.000 0.745 254 L CB -0.228 41.799 42.059 -0.054 0.000 0.894 254 L HN 0.087 nan 8.230 nan 0.000 0.432 255 R N -0.579 119.922 120.500 0.001 0.000 2.081 255 R HA -0.202 4.108 4.340 -0.049 0.000 0.235 255 R C 2.260 178.571 176.300 0.018 0.000 1.131 255 R CA 1.424 57.529 56.100 0.008 0.000 0.960 255 R CB -0.410 29.881 30.300 -0.014 0.000 0.856 255 R HN 0.353 nan 8.270 nan 0.000 0.436 256 E N 0.282 120.488 120.200 0.009 0.000 2.085 256 E HA -0.241 4.080 4.350 -0.049 0.000 0.194 256 E C 1.706 178.313 176.600 0.012 0.000 0.994 256 E CA 1.746 58.143 56.400 -0.006 0.000 0.801 256 E CB -0.191 29.498 29.700 -0.019 0.000 0.743 256 E HN 0.453 nan 8.360 nan 0.000 0.453 257 H N -0.291 118.777 119.070 -0.004 0.000 2.293 257 H HA -0.057 4.469 4.556 -0.049 0.000 0.300 257 H C 1.680 177.029 175.328 0.035 0.000 1.082 257 H CA 2.245 58.317 56.048 0.040 0.000 1.308 257 H CB -0.109 29.710 29.762 0.095 0.000 1.375 257 H HN 0.130 nan 8.280 nan 0.000 0.495 258 N N 0.229 119.026 118.700 0.162 0.000 2.188 258 N HA -0.129 4.581 4.740 -0.049 0.000 0.184 258 N C 2.002 177.510 175.510 -0.002 0.000 1.018 258 N CA 0.984 54.098 53.050 0.106 0.000 0.858 258 N CB -0.368 38.189 38.487 0.116 0.000 0.989 258 N HN 0.377 nan 8.380 nan 0.000 0.426 259 R N 0.697 121.184 120.500 -0.022 0.000 2.080 259 R HA -0.037 4.273 4.340 -0.049 0.000 0.236 259 R C 2.089 178.334 176.300 -0.093 0.000 1.137 259 R CA 1.083 57.154 56.100 -0.050 0.000 0.943 259 R CB -0.345 29.923 30.300 -0.052 0.000 0.846 259 R HN 0.179 nan 8.270 nan 0.000 0.431 260 L N 0.059 121.198 121.223 -0.140 0.000 2.017 260 L HA -0.159 4.151 4.340 -0.049 0.000 0.208 260 L C 2.743 179.507 176.870 -0.177 0.000 1.073 260 L CA 1.347 56.070 54.840 -0.195 0.000 0.745 260 L CB -0.578 41.334 42.059 -0.245 0.000 0.894 260 L HN 0.331 nan 8.230 nan 0.000 0.432 261 A N -0.293 122.403 122.820 -0.207 0.000 1.883 261 A HA -0.242 4.048 4.320 -0.049 0.000 0.217 261 A C 2.368 179.935 177.584 -0.028 0.000 1.186 261 A CA 2.567 54.536 52.037 -0.114 0.000 0.624 261 A CB -1.063 17.878 19.000 -0.099 0.000 0.822 261 A HN 0.416 nan 8.150 nan 0.000 0.444 262 T N 0.164 114.699 114.554 -0.032 0.000 2.684 262 T HA -0.156 4.165 4.350 -0.049 0.000 0.267 262 T C 1.764 176.445 174.700 -0.031 0.000 1.036 262 T CA 1.619 63.711 62.100 -0.014 0.000 1.148 262 T CB -0.362 68.498 68.868 -0.014 0.000 0.863 262 T HN 0.648 nan 8.240 nan 0.000 0.436 263 E N 0.950 121.114 120.200 -0.060 0.000 2.085 263 E HA -0.076 4.245 4.350 -0.049 0.000 0.194 263 E C 2.280 178.834 176.600 -0.077 0.000 0.994 263 E CA 0.883 57.238 56.400 -0.075 0.000 0.801 263 E CB -0.371 29.264 29.700 -0.108 0.000 0.743 263 E HN 0.439 nan 8.360 nan 0.000 0.453 264 L N 0.856 122.039 121.223 -0.066 0.000 2.141 264 L HA -0.167 4.144 4.340 -0.049 0.000 0.209 264 L C 2.521 179.370 176.870 -0.034 0.000 1.094 264 L CA 0.857 55.674 54.840 -0.038 0.000 0.763 264 L CB -0.264 41.854 42.059 0.099 0.000 0.908 264 L HN 0.029 nan 8.230 nan 0.000 0.437 265 K N 0.215 120.623 120.400 0.013 0.000 2.097 265 K HA -0.091 4.199 4.320 -0.049 0.000 0.205 265 K C 2.100 178.682 176.600 -0.029 0.000 1.050 265 K CA 1.631 57.935 56.287 0.028 0.000 0.938 265 K CB -0.171 32.358 32.500 0.049 0.000 0.718 265 K HN 0.057 nan 8.250 nan 0.000 0.442 266 S N 0.555 116.228 115.700 -0.045 0.000 2.383 266 S HA -0.010 4.431 4.470 -0.049 0.000 0.227 266 S C 1.555 176.102 174.600 -0.088 0.000 1.026 266 S CA 0.849 59.017 58.200 -0.054 0.000 0.981 266 S CB -0.152 63.021 63.200 -0.045 0.000 0.818 266 S HN 0.185 nan 8.310 nan 0.000 0.472 267 L N 1.363 122.512 121.223 -0.124 0.000 2.109 267 L HA 0.115 4.425 4.340 -0.049 0.000 0.207 267 L C 0.194 176.901 176.870 -0.272 0.000 1.086 267 L CA 1.247 55.987 54.840 -0.167 0.000 0.760 267 L CB -0.729 41.231 42.059 -0.165 0.000 0.910 267 L HN 0.288 nan 8.230 nan 0.000 0.437 268 N N -0.318 118.155 118.700 -0.380 0.000 2.841 268 N HA 0.187 4.897 4.740 -0.049 0.000 0.257 268 N C -1.955 173.399 175.510 -0.261 0.000 1.396 268 N CA -1.057 51.643 53.050 -0.585 0.000 0.823 268 N CB 1.518 39.052 38.487 -1.589 0.000 1.162 268 N HN -0.014 nan 8.380 nan 0.000 0.503 269 P HA -0.064 nan 4.420 nan 0.000 0.218 269 P C 1.353 178.678 177.300 0.040 0.000 1.148 269 P CA 0.975 64.060 63.100 -0.025 0.000 0.822 269 P CB 0.508 32.192 31.700 -0.027 0.000 0.784 270 R N -2.181 118.349 120.500 0.050 0.000 2.189 270 R HA -0.036 4.275 4.340 -0.049 0.000 0.218 270 R C 0.278 176.740 176.300 0.271 0.000 1.074 270 R CA 0.354 56.533 56.100 0.133 0.000 0.991 270 R CB -0.834 29.543 30.300 0.128 0.000 0.883 270 R HN 0.292 nan 8.270 nan 0.000 0.457 271 W N 3.818 125.136 121.300 0.031 0.000 2.417 271 W HA -0.037 4.594 4.660 -0.049 0.000 0.332 271 W C 0.696 177.237 176.519 0.036 0.000 1.413 271 W CA -1.013 56.354 57.345 0.037 0.000 1.299 271 W CB -0.382 29.104 29.460 0.044 0.000 1.304 271 W HN 0.163 nan 8.180 nan 0.000 0.565 272 D N 0.677 121.182 120.400 0.175 0.000 2.414 272 D HA 0.238 4.849 4.640 -0.049 0.000 0.251 272 D C 1.562 177.919 176.300 0.095 0.000 1.252 272 D CA 0.015 54.078 54.000 0.106 0.000 0.999 272 D CB -0.131 40.702 40.800 0.056 0.000 1.093 272 D HN 0.369 nan 8.370 nan 0.000 0.515 273 G N -0.509 108.336 108.800 0.075 0.000 2.514 273 G HA2 -0.390 3.541 3.960 -0.049 0.000 0.217 273 G HA3 -0.390 3.541 3.960 -0.049 0.000 0.217 273 G C 1.324 176.280 174.900 0.093 0.000 1.198 273 G CA 1.433 46.583 45.100 0.083 0.000 0.780 273 G HN 0.650 nan 8.290 nan 0.000 0.565 274 E N 0.430 120.656 120.200 0.042 0.000 2.070 274 E HA -0.195 4.126 4.350 -0.049 0.000 0.197 274 E C 2.486 179.113 176.600 0.044 0.000 1.004 274 E CA 1.592 58.017 56.400 0.042 0.000 0.805 274 E CB -0.300 29.393 29.700 -0.011 0.000 0.744 274 E HN 0.328 nan 8.360 nan 0.000 0.451 275 R N -0.096 120.370 120.500 -0.057 0.000 2.073 275 R HA -0.019 4.292 4.340 -0.049 0.000 0.234 275 R C 2.416 178.613 176.300 -0.171 0.000 1.134 275 R CA 1.600 57.560 56.100 -0.233 0.000 0.952 275 R CB -0.684 29.343 30.300 -0.455 0.000 0.850 275 R HN 0.330 nan 8.270 nan 0.000 0.433 276 L N -0.822 120.420 121.223 0.032 0.000 2.017 276 L HA -0.183 4.128 4.340 -0.049 0.000 0.208 276 L C 2.268 179.203 176.870 0.109 0.000 1.073 276 L CA 1.739 56.665 54.840 0.143 0.000 0.745 276 L CB -0.726 41.451 42.059 0.197 0.000 0.894 276 L HN 0.262 nan 8.230 nan 0.000 0.432 277 Y N 0.579 120.916 120.300 0.061 0.000 2.097 277 Y HA -0.331 4.189 4.550 -0.050 0.000 0.282 277 Y C 2.815 178.759 175.900 0.072 0.000 1.152 277 Y CA 1.702 59.899 58.100 0.161 0.000 1.136 277 Y CB -0.145 38.395 38.460 0.133 0.000 0.975 277 Y HN 0.147 nan 8.280 nan 0.000 0.498 278 Q N 0.446 120.233 119.800 -0.023 0.000 2.096 278 Q HA -0.191 4.120 4.340 -0.049 0.000 0.204 278 Q C 2.111 177.983 176.000 -0.214 0.000 0.982 278 Q CA 1.752 57.430 55.803 -0.209 0.000 0.850 278 Q CB -0.393 28.276 28.738 -0.115 0.000 0.901 278 Q HN 0.628 nan 8.270 nan 0.000 0.422 279 E N 0.484 120.608 120.200 -0.126 0.000 2.077 279 E HA -0.105 4.215 4.350 -0.049 0.000 0.193 279 E C 1.905 178.501 176.600 -0.007 0.000 0.989 279 E CA 1.070 57.470 56.400 0.000 0.000 0.800 279 E CB -0.145 29.613 29.700 0.096 0.000 0.746 279 E HN 0.312 nan 8.360 nan 0.000 0.452 280 A N 1.600 124.344 122.820 -0.126 0.000 1.873 280 A HA -0.197 4.093 4.320 -0.049 0.000 0.215 280 A C 2.233 179.733 177.584 -0.140 0.000 1.186 280 A CA 1.718 53.605 52.037 -0.250 0.000 0.616 280 A CB -0.542 18.061 19.000 -0.661 0.000 0.823 280 A HN 0.160 nan 8.150 nan 0.000 0.442 281 R N -0.044 120.327 120.500 -0.216 0.000 2.091 281 R HA -0.210 4.100 4.340 -0.049 0.000 0.238 281 R C 2.229 178.375 176.300 -0.257 0.000 1.136 281 R CA 2.124 57.940 56.100 -0.473 0.000 0.959 281 R CB -0.290 29.283 30.300 -1.211 0.000 0.856 281 R HN 0.527 nan 8.270 nan 0.000 0.437 282 K N 0.299 120.600 120.400 -0.165 0.000 2.057 282 K HA -0.126 4.164 4.320 -0.049 0.000 0.207 282 K C 2.039 178.776 176.600 0.229 0.000 1.049 282 K CA 1.788 58.078 56.287 0.005 0.000 0.931 282 K CB -0.106 32.405 32.500 0.018 0.000 0.714 282 K HN 0.228 nan 8.250 nan 0.000 0.440 283 I N 0.375 121.061 120.570 0.194 0.000 2.226 283 I HA -0.268 3.873 4.170 -0.049 0.000 0.245 283 I C 2.128 178.262 176.117 0.029 0.000 1.100 283 I CA 0.846 62.215 61.300 0.115 0.000 1.374 283 I CB -0.154 37.795 38.000 -0.085 0.000 1.057 283 I HN -0.007 nan 8.210 nan 0.000 0.413 284 V N 1.069 121.016 119.914 0.054 0.000 2.332 284 V HA -0.248 3.843 4.120 -0.049 0.000 0.248 284 V C 2.589 178.738 176.094 0.093 0.000 1.055 284 V CA 2.252 64.608 62.300 0.094 0.000 1.038 284 V CB -1.468 30.511 31.823 0.259 0.000 0.651 284 V HN 0.592 nan 8.190 nan 0.000 0.450 285 G N -0.493 108.373 108.800 0.110 0.000 2.418 285 G HA2 -0.211 3.719 3.960 -0.049 0.000 0.217 285 G HA3 -0.211 3.719 3.960 -0.049 0.000 0.217 285 G C 1.773 176.697 174.900 0.041 0.000 1.158 285 G CA 1.038 46.196 45.100 0.098 0.000 0.771 285 G HN 0.616 nan 8.290 nan 0.000 0.545 286 A N 0.578 123.420 122.820 0.036 0.000 1.933 286 A HA 0.016 4.306 4.320 -0.049 0.000 0.218 286 A C 2.467 179.873 177.584 -0.298 0.000 1.175 286 A CA 1.829 53.797 52.037 -0.116 0.000 0.628 286 A CB -0.357 18.608 19.000 -0.058 0.000 0.814 286 A HN 0.396 nan 8.150 nan 0.000 0.444 287 M N -0.852 118.639 119.600 -0.182 0.000 2.117 287 M HA -0.135 4.315 4.480 -0.049 0.000 0.262 287 M C 2.100 178.335 176.300 -0.108 0.000 1.065 287 M CA 1.431 56.623 55.300 -0.180 0.000 1.114 287 M CB -0.441 32.090 32.600 -0.116 0.000 1.361 287 M HN 0.251 nan 8.290 nan 0.000 0.408 288 V N 0.357 120.253 119.914 -0.030 0.000 2.343 288 V HA -0.276 3.815 4.120 -0.049 0.000 0.247 288 V C 2.263 178.417 176.094 0.099 0.000 1.051 288 V CA 1.759 64.085 62.300 0.043 0.000 1.036 288 V CB -0.833 31.038 31.823 0.080 0.000 0.654 288 V HN 0.523 nan 8.190 nan 0.000 0.451 289 Q N -0.434 119.403 119.800 0.061 0.000 2.061 289 Q HA -0.194 4.116 4.340 -0.049 0.000 0.204 289 Q C 2.303 178.398 176.000 0.157 0.000 0.984 289 Q CA 2.005 57.903 55.803 0.157 0.000 0.846 289 Q CB -0.284 28.320 28.738 -0.223 0.000 0.902 289 Q HN 0.570 nan 8.270 nan 0.000 0.421 290 I N 0.527 120.976 120.570 -0.202 0.000 2.142 290 I HA -0.307 3.833 4.170 -0.049 0.000 0.240 290 I C 2.302 178.452 176.117 0.054 0.000 1.078 290 I CA 1.231 62.418 61.300 -0.189 0.000 1.343 290 I CB -0.313 37.385 38.000 -0.504 0.000 1.046 290 I HN 0.191 nan 8.210 nan 0.000 0.405 291 I N 0.269 120.866 120.570 0.045 0.000 2.208 291 I HA -0.305 3.835 4.170 -0.049 0.000 0.245 291 I C 2.547 178.835 176.117 0.284 0.000 1.097 291 I CA 1.599 62.990 61.300 0.151 0.000 1.363 291 I CB -0.551 37.525 38.000 0.127 0.000 1.051 291 I HN 0.269 nan 8.210 nan 0.000 0.413 292 T N -0.417 114.286 114.554 0.249 0.000 2.674 292 T HA -0.190 4.131 4.350 -0.049 0.000 0.265 292 T C 1.710 176.503 174.700 0.156 0.000 1.039 292 T CA 1.663 63.889 62.100 0.209 0.000 1.150 292 T CB -0.344 68.635 68.868 0.186 0.000 0.864 292 T HN 0.285 nan 8.240 nan 0.000 0.427 293 Y N 0.428 120.878 120.300 0.250 0.000 2.365 293 Y HA 0.194 4.715 4.550 -0.049 0.000 0.293 293 Y C 2.703 178.731 175.900 0.214 0.000 1.119 293 Y CA 0.526 58.779 58.100 0.254 0.000 1.203 293 Y CB 0.028 38.750 38.460 0.436 0.000 1.026 293 Y HN -0.025 nan 8.280 nan 0.000 0.549 294 R N 0.157 120.860 120.500 0.339 0.000 2.080 294 R HA -0.094 4.216 4.340 -0.049 0.000 0.222 294 R C 0.807 177.228 176.300 0.202 0.000 1.107 294 R CA 1.794 58.039 56.100 0.241 0.000 0.980 294 R CB 0.090 30.498 30.300 0.180 0.000 0.879 294 R HN 0.241 nan 8.270 nan 0.000 0.439 295 D N -1.247 119.306 120.400 0.254 0.000 2.463 295 D HA -0.058 4.552 4.640 -0.049 0.000 0.237 295 D C 1.239 177.829 176.300 0.483 0.000 1.013 295 D CA 0.566 54.763 54.000 0.328 0.000 0.910 295 D CB -0.149 40.833 40.800 0.303 0.000 1.080 295 D HN 0.159 nan 8.370 nan 0.000 0.498 296 Y N 1.809 122.250 120.300 0.235 0.000 2.190 296 Y HA 0.108 4.628 4.550 -0.050 0.000 0.290 296 Y C 2.183 177.990 175.900 -0.154 0.000 1.115 296 Y CA 0.927 58.952 58.100 -0.125 0.000 1.107 296 Y CB -0.529 37.743 38.460 -0.314 0.000 1.033 296 Y HN -0.239 nan 8.280 nan 0.000 0.502 297 L N 0.543 121.579 121.223 -0.312 0.000 2.043 297 L HA -0.190 4.120 4.340 -0.049 0.000 0.212 297 L C -0.605 176.099 176.870 -0.276 0.000 1.075 297 L CA 1.520 56.090 54.840 -0.450 0.000 0.752 297 L CB -1.873 39.901 42.059 -0.474 0.000 0.891 297 L HN 0.238 nan 8.230 nan 0.000 0.432 298 P HA -0.178 nan 4.420 nan 0.000 0.216 298 P C 1.578 178.824 177.300 -0.091 0.000 1.150 298 P CA 1.248 64.316 63.100 -0.052 0.000 0.837 298 P CB 0.087 31.800 31.700 0.022 0.000 0.786 299 L N -2.138 119.005 121.223 -0.133 0.000 2.554 299 L HA -0.020 4.290 4.340 -0.049 0.000 0.226 299 L C 2.041 178.779 176.870 -0.221 0.000 1.137 299 L CA 0.994 55.759 54.840 -0.126 0.000 0.863 299 L CB -0.760 41.271 42.059 -0.048 0.000 0.985 299 L HN -0.150 nan 8.230 nan 0.000 0.451 300 V N -1.159 118.539 119.914 -0.360 0.000 2.341 300 V HA -0.136 3.954 4.120 -0.049 0.000 0.240 300 V C 2.059 177.982 176.094 -0.285 0.000 1.035 300 V CA 1.239 63.298 62.300 -0.402 0.000 1.033 300 V CB -0.264 31.224 31.823 -0.559 0.000 0.678 300 V HN 0.253 nan 8.190 nan 0.000 0.464 301 L N 0.131 121.226 121.223 -0.213 0.000 2.341 301 L HA 0.378 4.689 4.340 -0.049 0.000 0.214 301 L C 1.166 178.000 176.870 -0.060 0.000 1.115 301 L CA 0.834 55.604 54.840 -0.116 0.000 0.820 301 L CB -0.770 41.263 42.059 -0.043 0.000 0.944 301 L HN 0.567 nan 8.230 nan 0.000 0.452 302 G N -0.019 108.745 108.800 -0.060 0.000 2.705 302 G HA2 -0.157 3.773 3.960 -0.049 0.000 0.686 302 G HA3 -0.157 3.773 3.960 -0.049 0.000 0.686 302 G C -2.096 172.803 174.900 -0.001 0.000 1.285 302 G CA -0.392 44.693 45.100 -0.026 0.000 0.800 302 G HN -0.026 nan 8.290 nan 0.000 0.611 303 P HA -0.147 nan 4.420 nan 0.000 0.215 303 P C 1.850 179.162 177.300 0.019 0.000 1.153 303 P CA 2.419 65.529 63.100 0.016 0.000 0.853 303 P CB -0.131 31.577 31.700 0.013 0.000 0.788 304 T N 0.699 115.262 114.554 0.014 0.000 2.643 304 T HA -0.116 4.204 4.350 -0.049 0.000 0.264 304 T C 2.146 176.856 174.700 0.017 0.000 1.045 304 T CA 2.017 64.122 62.100 0.008 0.000 1.155 304 T CB -1.092 67.780 68.868 0.006 0.000 0.863 304 T HN 0.100 nan 8.240 nan 0.000 0.420 305 A N 1.014 123.871 122.820 0.062 0.000 1.978 305 A HA -0.090 4.201 4.320 -0.049 0.000 0.220 305 A C 2.253 179.948 177.584 0.185 0.000 1.170 305 A CA 1.911 54.049 52.037 0.169 0.000 0.636 305 A CB -0.702 18.434 19.000 0.227 0.000 0.810 305 A HN 0.443 nan 8.150 nan 0.000 0.448 306 M N -0.287 119.374 119.600 0.102 0.000 2.086 306 M HA -0.098 4.352 4.480 -0.049 0.000 0.261 306 M C 2.074 178.421 176.300 0.078 0.000 1.067 306 M CA 1.719 57.078 55.300 0.098 0.000 1.116 306 M CB -0.331 32.306 32.600 0.062 0.000 1.348 306 M HN 0.371 nan 8.290 nan 0.000 0.407 307 R N -0.429 120.092 120.500 0.035 0.000 2.096 307 R HA -0.156 4.155 4.340 -0.049 0.000 0.235 307 R C 2.375 178.649 176.300 -0.043 0.000 1.127 307 R CA 1.680 57.785 56.100 0.008 0.000 0.968 307 R CB -0.384 29.913 30.300 -0.005 0.000 0.861 307 R HN 0.439 nan 8.270 nan 0.000 0.440 308 K N -0.063 120.267 120.400 -0.118 0.000 1.984 308 K HA -0.163 4.127 4.320 -0.049 0.000 0.209 308 K C 1.475 177.855 176.600 -0.367 0.000 1.046 308 K CA 1.581 57.678 56.287 -0.317 0.000 0.934 308 K CB -0.047 32.121 32.500 -0.553 0.000 0.717 308 K HN 0.124 nan 8.250 nan 0.000 0.438 309 Y N -0.084 120.241 120.300 0.040 0.000 2.517 309 Y HA 0.182 4.703 4.550 -0.048 0.000 0.281 309 Y C 0.641 176.590 175.900 0.081 0.000 1.125 309 Y CA 0.282 58.417 58.100 0.059 0.000 1.283 309 Y CB 0.518 39.022 38.460 0.074 0.000 1.042 309 Y HN -0.045 nan 8.280 nan 0.000 0.547 310 L N 2.781 124.113 121.223 0.183 0.000 2.732 310 L HA 0.317 4.628 4.340 -0.049 0.000 0.246 310 L C -2.413 174.533 176.870 0.126 0.000 1.407 310 L CA -1.668 53.281 54.840 0.182 0.000 0.861 310 L CB 0.601 42.799 42.059 0.232 0.000 1.161 310 L HN -0.115 nan 8.230 nan 0.000 0.510 311 P HA 0.033 nan 4.420 nan 0.000 0.270 311 P C -0.034 177.311 177.300 0.076 0.000 1.223 311 P CA -0.114 63.017 63.100 0.052 0.000 0.785 311 P CB 0.464 32.171 31.700 0.013 0.000 0.923 312 T N 1.674 116.271 114.554 0.070 0.000 2.765 312 T HA -0.151 4.169 4.350 -0.049 0.000 0.275 312 T C 0.269 175.026 174.700 0.096 0.000 1.007 312 T CA 0.607 62.765 62.100 0.096 0.000 1.175 312 T CB -0.818 68.089 68.868 0.065 0.000 0.993 312 T HN 0.260 nan 8.240 nan 0.000 0.510 313 Y N 4.440 124.742 120.300 0.003 0.000 2.717 313 Y HA 0.008 4.528 4.550 -0.050 0.000 0.330 313 Y C 1.269 177.149 175.900 -0.034 0.000 1.217 313 Y CA -0.014 58.056 58.100 -0.050 0.000 1.506 313 Y CB 0.456 38.883 38.460 -0.056 0.000 1.268 313 Y HN 0.499 nan 8.280 nan 0.000 0.561 314 R N 2.603 122.740 120.500 -0.606 0.000 2.098 314 R HA 0.236 4.546 4.340 -0.049 0.000 0.203 314 R C -0.155 175.712 176.300 -0.722 0.000 1.166 314 R CA 1.052 56.866 56.100 -0.477 0.000 1.090 314 R CB -0.538 29.589 30.300 -0.289 0.000 0.992 314 R HN 0.749 nan 8.270 nan 0.000 0.477 315 S N -1.646 113.456 115.700 -0.998 0.000 2.656 315 S HA 0.149 4.590 4.470 -0.049 0.000 0.265 315 S C -1.326 173.070 174.600 -0.340 0.000 1.110 315 S CA -1.010 56.796 58.200 -0.658 0.000 0.821 315 S CB 0.506 63.563 63.200 -0.238 0.000 1.099 315 S HN 0.159 nan 8.310 nan 0.000 0.471 316 Y N 2.601 122.854 120.300 -0.078 0.000 2.610 316 Y HA 0.492 5.012 4.550 -0.050 0.000 0.332 316 Y C 0.080 175.944 175.900 -0.060 0.000 1.201 316 Y CA 0.151 58.254 58.100 0.006 0.000 1.465 316 Y CB 0.470 38.955 38.460 0.041 0.000 1.283 316 Y HN 0.831 nan 8.280 nan 0.000 0.563 317 N N 5.521 123.831 118.700 -0.649 0.000 2.569 317 N HA 0.063 4.774 4.740 -0.049 0.000 0.254 317 N C 0.060 175.076 175.510 -0.824 0.000 1.004 317 N CA -0.406 52.279 53.050 -0.609 0.000 0.904 317 N CB 0.521 38.835 38.487 -0.289 0.000 1.165 317 N HN 0.880 nan 8.380 nan 0.000 0.513 318 D N 1.453 121.298 120.400 -0.926 0.000 2.403 318 D HA -0.052 4.558 4.640 -0.049 0.000 0.227 318 D C -0.101 176.087 176.300 -0.186 0.000 0.995 318 D CA 0.582 54.262 54.000 -0.532 0.000 0.928 318 D CB 0.314 40.966 40.800 -0.246 0.000 0.887 318 D HN 0.223 nan 8.370 nan 0.000 0.529 319 S N -0.497 115.095 115.700 -0.180 0.000 2.540 319 S HA 0.137 4.578 4.470 -0.049 0.000 0.218 319 S C 0.553 175.123 174.600 -0.050 0.000 0.977 319 S CA -0.493 57.658 58.200 -0.082 0.000 0.918 319 S CB 0.932 64.085 63.200 -0.077 0.000 0.806 319 S HN 0.112 nan 8.310 nan 0.000 0.496 320 V N 3.518 123.395 119.914 -0.061 0.000 2.408 320 V HA 0.165 4.255 4.120 -0.049 0.000 0.267 320 V C 0.093 176.211 176.094 0.040 0.000 1.047 320 V CA -0.778 61.516 62.300 -0.010 0.000 0.937 320 V CB 0.884 32.700 31.823 -0.012 0.000 0.999 320 V HN 0.215 nan 8.190 nan 0.000 0.472 321 D N 8.627 129.048 120.400 0.034 0.000 2.363 321 D HA 0.110 4.720 4.640 -0.049 0.000 0.263 321 D C -1.270 175.043 176.300 0.022 0.000 1.258 321 D CA -1.628 52.394 54.000 0.037 0.000 0.907 321 D CB 1.609 42.426 40.800 0.027 0.000 1.107 321 D HN 0.324 nan 8.370 nan 0.000 0.495 322 P HA 0.073 nan 4.420 nan 0.000 0.255 322 P C 0.143 177.323 177.300 -0.199 0.000 1.248 322 P CA -0.129 62.948 63.100 -0.039 0.000 0.807 322 P CB 0.477 32.240 31.700 0.105 0.000 1.150 323 R N 0.381 120.795 120.500 -0.143 0.000 2.694 323 R HA 0.213 4.524 4.340 -0.049 0.000 0.268 323 R C 0.697 176.883 176.300 -0.189 0.000 1.061 323 R CA -0.537 55.462 56.100 -0.167 0.000 1.133 323 R CB 0.393 30.643 30.300 -0.082 0.000 1.020 323 R HN 0.038 nan 8.270 nan 0.000 0.475 324 I N 2.370 122.821 120.570 -0.199 0.000 2.556 324 I HA 0.022 4.162 4.170 -0.049 0.000 0.284 324 I C 0.871 176.939 176.117 -0.083 0.000 1.114 324 I CA 0.130 61.306 61.300 -0.207 0.000 1.418 324 I CB 0.531 38.445 38.000 -0.143 0.000 1.394 324 I HN 0.679 nan 8.210 nan 0.000 0.552 325 A N 6.218 128.997 122.820 -0.069 0.000 2.407 325 A HA 0.118 4.408 4.320 -0.049 0.000 0.248 325 A C 1.386 179.013 177.584 0.073 0.000 1.082 325 A CA -0.339 51.706 52.037 0.012 0.000 0.785 325 A CB 0.157 19.158 19.000 0.003 0.000 1.020 325 A HN 0.819 nan 8.150 nan 0.000 0.489 326 N N 1.254 120.008 118.700 0.090 0.000 2.061 326 N HA -0.167 4.543 4.740 -0.049 0.000 0.193 326 N C 1.709 177.286 175.510 0.113 0.000 1.030 326 N CA 1.903 55.040 53.050 0.145 0.000 0.856 326 N CB -0.195 38.396 38.487 0.174 0.000 1.023 326 N HN 0.507 nan 8.380 nan 0.000 0.424 327 V N 0.802 120.710 119.914 -0.009 0.000 2.469 327 V HA -0.206 3.885 4.120 -0.049 0.000 0.251 327 V C 2.083 178.081 176.094 -0.160 0.000 1.064 327 V CA 1.579 63.738 62.300 -0.234 0.000 1.066 327 V CB -0.781 30.495 31.823 -0.911 0.000 0.667 327 V HN 0.316 nan 8.190 nan 0.000 0.461 328 F N 1.825 121.671 119.950 -0.173 0.000 2.171 328 F HA -0.203 4.295 4.527 -0.048 0.000 0.300 328 F C 2.667 178.479 175.800 0.019 0.000 1.090 328 F CA 2.350 60.297 58.000 -0.087 0.000 1.293 328 F CB -0.718 38.213 39.000 -0.115 0.000 1.013 328 F HN 0.399 nan 8.300 nan 0.000 0.486 329 T N -2.014 112.605 114.554 0.109 0.000 2.849 329 T HA -0.249 4.071 4.350 -0.049 0.000 0.270 329 T C 1.944 176.619 174.700 -0.041 0.000 1.066 329 T CA 1.781 63.919 62.100 0.063 0.000 1.130 329 T CB -0.696 68.254 68.868 0.137 0.000 0.864 329 T HN 0.475 nan 8.240 nan 0.000 0.481 330 N N 0.685 119.347 118.700 -0.063 0.000 2.436 330 N HA 0.185 4.895 4.740 -0.049 0.000 0.178 330 N C 2.259 177.774 175.510 0.008 0.000 1.026 330 N CA 0.851 53.878 53.050 -0.038 0.000 0.880 330 N CB -0.076 38.394 38.487 -0.029 0.000 1.061 330 N HN 0.508 nan 8.380 nan 0.000 0.434 331 A N 0.416 123.181 122.820 -0.091 0.000 1.930 331 A HA -0.093 4.197 4.320 -0.049 0.000 0.217 331 A C 1.728 179.292 177.584 -0.033 0.000 1.175 331 A CA 0.729 52.721 52.037 -0.076 0.000 0.627 331 A CB -0.817 18.086 19.000 -0.162 0.000 0.815 331 A HN 0.359 nan 8.150 nan 0.000 0.443 332 F N 0.856 120.553 119.950 -0.421 0.000 2.604 332 F HA 0.026 4.523 4.527 -0.050 0.000 0.298 332 F C 1.872 177.570 175.800 -0.170 0.000 1.131 332 F CA 0.475 58.264 58.000 -0.352 0.000 1.457 332 F CB -0.180 38.267 39.000 -0.922 0.000 1.095 332 F HN 0.151 nan 8.300 nan 0.000 0.574 333 R N -0.547 119.834 120.500 -0.199 0.000 2.369 333 R HA -0.162 4.148 4.340 -0.049 0.000 0.200 333 R C 1.704 177.903 176.300 -0.169 0.000 1.046 333 R CA 0.722 56.572 56.100 -0.416 0.000 1.057 333 R CB -0.881 29.234 30.300 -0.307 0.000 0.888 333 R HN 0.581 nan 8.270 nan 0.000 0.474 334 Y N -1.212 118.991 120.300 -0.162 0.000 2.315 334 Y HA -0.041 4.478 4.550 -0.051 0.000 0.288 334 Y C 2.019 177.844 175.900 -0.126 0.000 1.154 334 Y CA 0.988 58.996 58.100 -0.154 0.000 1.229 334 Y CB -0.834 37.477 38.460 -0.247 0.000 0.980 334 Y HN -0.066 nan 8.280 nan 0.000 0.540 335 G N -0.125 107.792 108.800 -1.471 0.000 2.479 335 G HA2 -0.273 3.657 3.960 -0.049 0.000 0.220 335 G HA3 -0.273 3.657 3.960 -0.049 0.000 0.220 335 G C 1.121 175.806 174.900 -0.359 0.000 1.115 335 G CA 1.021 45.456 45.100 -1.109 0.000 0.757 335 G HN 0.724 nan 8.290 nan 0.000 0.560 336 H N 0.141 119.095 119.070 -0.192 0.000 2.457 336 H HA -0.099 4.426 4.556 -0.051 0.000 0.297 336 H C 2.835 178.179 175.328 0.025 0.000 1.092 336 H CA 1.276 57.298 56.048 -0.043 0.000 1.309 336 H CB 0.158 29.927 29.762 0.012 0.000 1.382 336 H HN 0.516 nan 8.280 nan 0.000 0.535 337 T N -1.115 113.533 114.554 0.156 0.000 3.085 337 T HA 0.006 4.326 4.350 -0.049 0.000 0.263 337 T C 1.619 176.349 174.700 0.051 0.000 1.127 337 T CA 0.369 62.537 62.100 0.113 0.000 1.103 337 T CB -0.152 68.760 68.868 0.073 0.000 0.921 337 T HN 0.285 nan 8.240 nan 0.000 0.510 338 L N -0.057 121.167 121.223 0.001 0.000 2.529 338 L HA 0.441 4.751 4.340 -0.049 0.000 0.223 338 L C 0.775 177.670 176.870 0.042 0.000 1.113 338 L CA -0.159 54.686 54.840 0.008 0.000 0.861 338 L CB -0.212 41.820 42.059 -0.045 0.000 1.012 338 L HN 0.244 nan 8.230 nan 0.000 0.461 339 I N 1.087 121.688 120.570 0.052 0.000 2.533 339 I HA -0.020 4.120 4.170 -0.049 0.000 0.284 339 I C 0.545 176.711 176.117 0.082 0.000 1.109 339 I CA 0.203 61.545 61.300 0.071 0.000 1.412 339 I CB 0.439 38.477 38.000 0.063 0.000 1.396 339 I HN 0.184 nan 8.210 nan 0.000 0.543 340 Q N 8.702 128.578 119.800 0.126 0.000 2.299 340 Q HA 0.202 4.512 4.340 -0.049 0.000 0.246 340 Q C -1.523 174.518 176.000 0.068 0.000 0.935 340 Q CA -1.541 54.367 55.803 0.175 0.000 0.887 340 Q CB 1.186 30.148 28.738 0.374 0.000 1.223 340 Q HN 0.424 nan 8.270 nan 0.000 0.439 341 P HA -0.018 nan 4.420 nan 0.000 0.242 341 P C -0.567 176.262 177.300 -0.784 0.000 1.197 341 P CA 0.875 63.718 63.100 -0.428 0.000 0.765 341 P CB 0.196 31.566 31.700 -0.550 0.000 0.936 342 F N -0.919 118.954 119.950 -0.128 0.000 2.613 342 F HA 0.488 4.987 4.527 -0.047 0.000 0.314 342 F C 0.510 176.101 175.800 -0.348 0.000 1.075 342 F CA -1.514 56.259 58.000 -0.379 0.000 0.945 342 F CB 1.624 40.144 39.000 -0.799 0.000 1.310 342 F HN -0.365 nan 8.300 nan 0.000 0.467 343 M N 2.931 122.451 119.600 -0.134 0.000 2.080 343 M HA 0.501 4.952 4.480 -0.049 0.000 0.350 343 M C -1.903 174.305 176.300 -0.153 0.000 1.173 343 M CA -0.296 54.963 55.300 -0.068 0.000 1.052 343 M CB 0.382 32.927 32.600 -0.091 0.000 1.577 343 M HN 0.490 nan 8.290 nan 0.000 0.455 344 F N 4.541 124.509 119.950 0.030 0.000 2.410 344 F HA 0.507 5.004 4.527 -0.050 0.000 0.349 344 F C 0.180 175.960 175.800 -0.034 0.000 1.117 344 F CA -0.357 57.642 58.000 -0.002 0.000 1.104 344 F CB 1.002 40.014 39.000 0.020 0.000 1.122 344 F HN 0.485 nan 8.300 nan 0.000 0.483 345 R N 4.302 124.846 120.500 0.074 0.000 2.494 345 R HA 0.722 5.032 4.340 -0.049 0.000 0.305 345 R C -1.301 174.978 176.300 -0.034 0.000 0.959 345 R CA -0.792 55.305 56.100 -0.006 0.000 0.864 345 R CB 1.865 32.130 30.300 -0.058 0.000 1.159 345 R HN 0.608 nan 8.270 nan 0.000 0.446 346 L N 2.113 123.276 121.223 -0.101 0.000 2.354 346 L HA 0.425 4.736 4.340 -0.049 0.000 0.269 346 L C -0.098 176.621 176.870 -0.252 0.000 1.005 346 L CA -1.156 53.576 54.840 -0.180 0.000 0.819 346 L CB 1.893 43.801 42.059 -0.252 0.000 1.311 346 L HN 0.665 nan 8.230 nan 0.000 0.423 347 D N 0.026 120.287 120.400 -0.233 0.000 2.440 347 D HA 0.001 4.611 4.640 -0.049 0.000 0.269 347 D C 0.761 176.883 176.300 -0.296 0.000 1.249 347 D CA -0.477 53.396 54.000 -0.211 0.000 1.055 347 D CB 0.171 40.891 40.800 -0.134 0.000 1.104 347 D HN 0.559 nan 8.370 nan 0.000 0.561 348 N N -0.746 117.833 118.700 -0.202 0.000 2.571 348 N HA -0.190 4.521 4.740 -0.049 0.000 0.189 348 N C 0.900 176.319 175.510 -0.152 0.000 1.154 348 N CA 0.602 53.538 53.050 -0.189 0.000 0.907 348 N CB -0.419 38.010 38.487 -0.097 0.000 0.977 348 N HN 0.648 nan 8.380 nan 0.000 0.449 349 R N -2.282 118.125 120.500 -0.155 0.000 2.472 349 R HA 0.147 4.457 4.340 -0.049 0.000 0.279 349 R C -0.477 175.682 176.300 -0.234 0.000 0.953 349 R CA -0.549 55.498 56.100 -0.088 0.000 1.088 349 R CB -0.596 29.693 30.300 -0.018 0.000 1.197 349 R HN -0.040 nan 8.270 nan 0.000 0.536 350 Y N 0.220 120.223 120.300 -0.495 0.000 4.569 350 Y HA -0.249 4.271 4.550 -0.050 0.000 0.237 350 Y C -0.173 175.508 175.900 -0.365 0.000 1.090 350 Y CA 0.695 58.419 58.100 -0.626 0.000 2.052 350 Y CB -1.488 36.103 38.460 -1.449 0.000 1.621 350 Y HN 0.322 nan 8.280 nan 0.000 0.682 351 Q N 0.130 119.840 119.800 -0.149 0.000 2.180 351 Q HA 0.436 4.746 4.340 -0.049 0.000 0.241 351 Q C -2.193 173.762 176.000 -0.074 0.000 0.970 351 Q CA -2.107 53.652 55.803 -0.074 0.000 0.919 351 Q CB 0.384 29.094 28.738 -0.048 0.000 1.222 351 Q HN -0.047 nan 8.270 nan 0.000 0.482 352 P HA 0.007 nan 4.420 nan 0.000 0.263 352 P C -0.439 176.828 177.300 -0.055 0.000 1.195 352 P CA 0.470 63.548 63.100 -0.037 0.000 0.762 352 P CB 0.200 31.883 31.700 -0.028 0.000 0.799 353 M N 4.166 123.728 119.600 -0.064 0.000 2.383 353 M HA 0.075 4.526 4.480 -0.049 0.000 0.337 353 M C 0.154 176.420 176.300 -0.057 0.000 1.422 353 M CA -0.208 55.050 55.300 -0.068 0.000 1.333 353 M CB 0.026 32.578 32.600 -0.080 0.000 1.488 353 M HN 0.250 nan 8.290 nan 0.000 0.454 354 E N 5.627 125.799 120.200 -0.047 0.000 2.409 354 E HA 0.117 4.437 4.350 -0.049 0.000 0.257 354 E C -1.622 174.958 176.600 -0.032 0.000 1.150 354 E CA -1.234 55.143 56.400 -0.038 0.000 0.942 354 E CB -0.015 29.667 29.700 -0.030 0.000 0.979 354 E HN 0.558 nan 8.360 nan 0.000 0.447 355 P HA 0.027 nan 4.420 nan 0.000 0.240 355 P C -0.352 176.928 177.300 -0.032 0.000 1.190 355 P CA 0.591 63.678 63.100 -0.023 0.000 0.781 355 P CB 0.586 32.281 31.700 -0.010 0.000 0.931 356 N N 1.283 119.958 118.700 -0.041 0.000 2.790 356 N HA 0.143 4.854 4.740 -0.049 0.000 0.256 356 N C -2.105 173.354 175.510 -0.085 0.000 1.409 356 N CA -0.958 52.057 53.050 -0.058 0.000 0.799 356 N CB 1.644 40.108 38.487 -0.039 0.000 1.170 356 N HN 0.185 nan 8.380 nan 0.000 0.507 357 P HA -0.011 nan 4.420 nan 0.000 0.237 357 P C -0.031 177.169 177.300 -0.167 0.000 1.178 357 P CA 0.561 63.603 63.100 -0.096 0.000 0.766 357 P CB 0.582 32.243 31.700 -0.065 0.000 0.876 358 R N 0.172 120.521 120.500 -0.251 0.000 2.576 358 R HA 0.371 4.682 4.340 -0.049 0.000 0.283 358 R C -1.095 175.064 176.300 -0.234 0.000 1.493 358 R CA -0.437 55.386 56.100 -0.461 0.000 1.170 358 R CB 1.662 31.501 30.300 -0.769 0.000 1.189 358 R HN -0.149 nan 8.270 nan 0.000 0.542 359 V N 3.845 123.684 119.914 -0.125 0.000 2.432 359 V HA 0.291 4.381 4.120 -0.049 0.000 0.275 359 V C -2.042 174.095 176.094 0.071 0.000 1.043 359 V CA -2.365 59.920 62.300 -0.025 0.000 0.925 359 V CB 1.306 33.067 31.823 -0.103 0.000 0.985 359 V HN 0.468 nan 8.190 nan 0.000 0.466 360 P HA 0.034 nan 4.420 nan 0.000 0.262 360 P C 0.730 177.870 177.300 -0.266 0.000 1.182 360 P CA -0.058 62.968 63.100 -0.123 0.000 0.761 360 P CB 0.613 32.272 31.700 -0.068 0.000 0.795 361 L N 4.077 125.061 121.223 -0.398 0.000 2.081 361 L HA -0.238 4.072 4.340 -0.049 0.000 0.212 361 L C 2.154 178.409 176.870 -1.024 0.000 1.080 361 L CA 2.285 56.758 54.840 -0.613 0.000 0.754 361 L CB -1.302 40.490 42.059 -0.445 0.000 0.893 361 L HN 0.396 nan 8.230 nan 0.000 0.433 362 S N -1.159 114.249 115.700 -0.488 0.000 2.493 362 S HA -0.194 4.246 4.470 -0.049 0.000 0.243 362 S C 1.695 176.228 174.600 -0.111 0.000 0.991 362 S CA 1.028 59.139 58.200 -0.149 0.000 0.957 362 S CB -0.464 62.759 63.200 0.037 0.000 0.756 362 S HN 0.518 nan 8.310 nan 0.000 0.521 363 R N 0.262 120.638 120.500 -0.208 0.000 2.543 363 R HA 0.308 4.619 4.340 -0.049 0.000 0.323 363 R C 1.075 177.320 176.300 -0.091 0.000 1.002 363 R CA 0.475 56.544 56.100 -0.050 0.000 1.106 363 R CB 1.041 31.347 30.300 0.010 0.000 1.280 363 R HN 0.476 nan 8.270 nan 0.000 0.549 364 V N -3.430 116.303 119.914 -0.302 0.000 3.548 364 V HA 0.385 4.476 4.120 -0.049 0.000 0.279 364 V C 0.374 176.373 176.094 -0.159 0.000 1.446 364 V CA -0.260 61.888 62.300 -0.254 0.000 1.023 364 V CB -0.255 31.386 31.823 -0.303 0.000 0.820 364 V HN -0.057 nan 8.190 nan 0.000 0.438 365 F N 1.835 121.793 119.950 0.012 0.000 2.578 365 F HA 0.415 4.913 4.527 -0.048 0.000 0.381 365 F C 0.954 176.702 175.800 -0.086 0.000 1.069 365 F CA 0.147 58.090 58.000 -0.094 0.000 1.231 365 F CB -0.197 38.894 39.000 0.151 0.000 1.086 365 F HN 0.112 nan 8.300 nan 0.000 0.564 366 F N 0.550 120.597 119.950 0.161 0.000 3.048 366 F HA -0.301 4.195 4.527 -0.051 0.000 0.287 366 F C 1.081 176.939 175.800 0.097 0.000 0.796 366 F CA 0.276 58.312 58.000 0.061 0.000 1.111 366 F CB -1.953 37.022 39.000 -0.043 0.000 1.320 366 F HN 0.518 nan 8.300 nan 0.000 0.430 367 A N 0.308 123.215 122.820 0.145 0.000 3.168 367 A HA 0.492 4.782 4.320 -0.049 0.000 0.260 367 A C 1.550 179.099 177.584 -0.057 0.000 1.598 367 A CA 0.337 52.427 52.037 0.088 0.000 1.285 367 A CB -0.512 18.426 19.000 -0.102 0.000 1.149 367 A HN 0.502 nan 8.150 nan 0.000 0.630 368 S N 0.798 116.572 115.700 0.123 0.000 2.400 368 S HA -0.217 4.224 4.470 -0.049 0.000 0.232 368 S C 1.809 176.488 174.600 0.132 0.000 1.025 368 S CA 1.128 59.429 58.200 0.168 0.000 0.993 368 S CB -0.823 62.364 63.200 -0.022 0.000 0.808 368 S HN 0.984 nan 8.310 nan 0.000 0.478 369 W N 2.643 123.936 121.300 -0.012 0.000 2.325 369 W HA -0.120 4.510 4.660 -0.050 0.000 0.299 369 W C 1.747 178.252 176.519 -0.022 0.000 1.215 369 W CA 0.969 58.284 57.345 -0.049 0.000 1.244 369 W CB -0.926 28.494 29.460 -0.067 0.000 1.140 369 W HN 0.297 nan 8.180 nan 0.000 0.523 370 R N 0.828 120.844 120.500 -0.808 0.000 2.120 370 R HA -0.095 4.215 4.340 -0.049 0.000 0.234 370 R C 2.390 178.516 176.300 -0.290 0.000 1.123 370 R CA 1.798 57.418 56.100 -0.799 0.000 0.975 370 R CB -0.590 29.151 30.300 -0.930 0.000 0.866 370 R HN 0.127 nan 8.270 nan 0.000 0.446 371 V N 0.256 120.099 119.914 -0.119 0.000 2.270 371 V HA -0.192 3.898 4.120 -0.049 0.000 0.245 371 V C 2.303 178.403 176.094 0.009 0.000 1.043 371 V CA 1.545 63.838 62.300 -0.011 0.000 1.014 371 V CB -0.293 31.600 31.823 0.116 0.000 0.645 371 V HN 0.093 nan 8.190 nan 0.000 0.447 372 V N -0.154 119.793 119.914 0.055 0.000 2.307 372 V HA -0.179 3.911 4.120 -0.049 0.000 0.245 372 V C 1.994 178.005 176.094 -0.139 0.000 1.045 372 V CA 1.958 64.210 62.300 -0.080 0.000 1.024 372 V CB -0.442 31.253 31.823 -0.213 0.000 0.651 372 V HN 0.455 nan 8.190 nan 0.000 0.449 373 L N -1.065 120.127 121.223 -0.052 0.000 2.664 373 L HA 0.270 4.580 4.340 -0.049 0.000 0.233 373 L C 0.877 177.761 176.870 0.024 0.000 1.113 373 L CA 0.339 55.186 54.840 0.011 0.000 0.896 373 L CB 0.136 42.279 42.059 0.140 0.000 1.163 373 L HN 0.276 nan 8.230 nan 0.000 0.497 374 E N 0.575 120.748 120.200 -0.044 0.000 3.582 374 E HA 0.323 4.643 4.350 -0.049 0.000 0.217 374 E C 0.685 177.241 176.600 -0.073 0.000 1.092 374 E CA 0.185 56.546 56.400 -0.066 0.000 1.365 374 E CB 0.828 30.437 29.700 -0.152 0.000 1.278 374 E HN 0.328 nan 8.360 nan 0.000 0.439 375 G N 0.593 109.364 108.800 -0.048 0.000 2.176 375 G HA2 -0.232 3.698 3.960 -0.049 0.000 0.232 375 G HA3 -0.232 3.698 3.960 -0.049 0.000 0.232 375 G C 0.728 175.597 174.900 -0.051 0.000 0.986 375 G CA -0.217 44.854 45.100 -0.049 0.000 0.643 375 G HN 0.875 nan 8.290 nan 0.000 0.522 376 G N -0.023 108.747 108.800 -0.050 0.000 2.569 376 G HA2 -0.086 3.844 3.960 -0.049 0.000 0.259 376 G HA3 -0.086 3.844 3.960 -0.049 0.000 0.259 376 G C 1.090 175.954 174.900 -0.060 0.000 1.263 376 G CA 1.239 46.312 45.100 -0.046 0.000 0.928 376 G HN 1.796 nan 8.290 nan 0.000 0.572 377 I N -2.421 118.113 120.570 -0.059 0.000 3.603 377 I HA 0.256 4.397 4.170 -0.049 0.000 0.297 377 I C 1.607 177.691 176.117 -0.055 0.000 1.269 377 I CA 1.443 62.708 61.300 -0.059 0.000 1.361 377 I CB -0.153 37.809 38.000 -0.063 0.000 1.063 377 I HN 0.272 nan 8.210 nan 0.000 0.448 378 D N 2.932 123.296 120.400 -0.061 0.000 2.084 378 D HA -0.080 4.531 4.640 -0.049 0.000 0.194 378 D C -0.344 175.893 176.300 -0.105 0.000 0.990 378 D CA 1.625 55.581 54.000 -0.074 0.000 0.826 378 D CB -1.678 39.075 40.800 -0.079 0.000 0.971 378 D HN 0.329 nan 8.370 nan 0.000 0.453 379 P HA -0.048 nan 4.420 nan 0.000 0.217 379 P C 1.603 178.852 177.300 -0.085 0.000 1.150 379 P CA 0.793 63.816 63.100 -0.128 0.000 0.832 379 P CB 0.076 31.712 31.700 -0.107 0.000 0.787 380 I N -1.330 119.207 120.570 -0.057 0.000 2.142 380 I HA -0.223 3.918 4.170 -0.049 0.000 0.240 380 I C 2.295 178.418 176.117 0.010 0.000 1.078 380 I CA 1.402 62.691 61.300 -0.019 0.000 1.343 380 I CB -0.651 37.331 38.000 -0.030 0.000 1.046 380 I HN -0.111 nan 8.210 nan 0.000 0.405 381 L N 0.071 121.292 121.223 -0.003 0.000 2.083 381 L HA -0.183 4.128 4.340 -0.049 0.000 0.209 381 L C 2.781 179.691 176.870 0.067 0.000 1.083 381 L CA 1.302 56.159 54.840 0.029 0.000 0.752 381 L CB -0.561 41.507 42.059 0.014 0.000 0.899 381 L HN 0.181 nan 8.230 nan 0.000 0.433 382 R N -0.149 120.349 120.500 -0.003 0.000 2.081 382 R HA -0.118 4.193 4.340 -0.049 0.000 0.235 382 R C 2.368 178.745 176.300 0.127 0.000 1.131 382 R CA 1.270 57.366 56.100 -0.006 0.000 0.960 382 R CB -0.694 29.267 30.300 -0.565 0.000 0.856 382 R HN 0.439 nan 8.270 nan 0.000 0.436 383 G N 1.262 110.094 108.800 0.054 0.000 2.446 383 G HA2 -0.244 3.687 3.960 -0.049 0.000 0.217 383 G HA3 -0.244 3.687 3.960 -0.049 0.000 0.217 383 G C 1.445 176.427 174.900 0.137 0.000 1.168 383 G CA 0.516 45.687 45.100 0.119 0.000 0.771 383 G HN 0.148 nan 8.290 nan 0.000 0.551 384 L N -0.340 120.963 121.223 0.134 0.000 2.083 384 L HA -0.016 4.294 4.340 -0.049 0.000 0.209 384 L C 3.056 180.016 176.870 0.149 0.000 1.083 384 L CA 0.932 55.851 54.840 0.132 0.000 0.752 384 L CB -0.256 41.874 42.059 0.118 0.000 0.899 384 L HN 0.253 nan 8.230 nan 0.000 0.433 385 M N -1.163 118.564 119.600 0.212 0.000 2.288 385 M HA -0.039 4.411 4.480 -0.049 0.000 0.266 385 M C 1.719 178.236 176.300 0.363 0.000 1.072 385 M CA 1.332 56.786 55.300 0.257 0.000 1.132 385 M CB -0.090 32.721 32.600 0.352 0.000 1.386 385 M HN 0.235 nan 8.290 nan 0.000 0.432 386 A N -0.271 122.779 122.820 0.383 0.000 2.500 386 A HA 0.275 4.565 4.320 -0.049 0.000 0.267 386 A C 0.092 177.729 177.584 0.090 0.000 1.290 386 A CA -0.122 52.106 52.037 0.318 0.000 0.928 386 A CB -0.046 19.099 19.000 0.242 0.000 1.066 386 A HN 0.237 nan 8.150 nan 0.000 0.516 387 T N 1.878 116.430 114.554 -0.004 0.000 2.848 387 T HA 0.531 4.851 4.350 -0.049 0.000 0.285 387 T C -3.034 171.597 174.700 -0.114 0.000 0.995 387 T CA -1.112 60.861 62.100 -0.211 0.000 0.970 387 T CB 1.898 70.413 68.868 -0.588 0.000 0.976 387 T HN 0.004 nan 8.240 nan 0.000 0.441 388 P HA 0.414 nan 4.420 nan 0.000 0.271 388 P C -0.575 176.719 177.300 -0.011 0.000 1.218 388 P CA -0.453 62.633 63.100 -0.024 0.000 0.780 388 P CB 0.361 32.054 31.700 -0.012 0.000 0.901 389 A N 2.466 125.307 122.820 0.036 0.000 2.346 389 A HA 0.187 4.477 4.320 -0.049 0.000 0.252 389 A C 0.399 178.016 177.584 0.055 0.000 1.089 389 A CA -0.321 51.749 52.037 0.056 0.000 0.797 389 A CB -0.080 18.960 19.000 0.066 0.000 1.047 389 A HN 0.560 nan 8.150 nan 0.000 0.494 390 K N 0.614 121.055 120.400 0.069 0.000 2.368 390 K HA 0.279 4.570 4.320 -0.049 0.000 0.282 390 K C -0.708 175.925 176.600 0.054 0.000 1.035 390 K CA -0.416 55.912 56.287 0.067 0.000 0.973 390 K CB 0.290 32.835 32.500 0.075 0.000 0.957 390 K HN 0.516 nan 8.250 nan 0.000 0.474 391 L N 4.290 125.541 121.223 0.048 0.000 2.331 391 L HA 0.215 4.526 4.340 -0.049 0.000 0.278 391 L C -0.495 176.397 176.870 0.037 0.000 1.106 391 L CA -0.020 54.844 54.840 0.040 0.000 0.824 391 L CB 0.726 42.804 42.059 0.033 0.000 1.142 391 L HN 0.702 nan 8.230 nan 0.000 0.443 392 N N 4.513 123.233 118.700 0.034 0.000 2.458 392 N HA 0.361 5.071 4.740 -0.049 0.000 0.270 392 N C -1.058 174.458 175.510 0.010 0.000 1.102 392 N CA 0.023 53.087 53.050 0.024 0.000 0.967 392 N CB 0.453 38.952 38.487 0.020 0.000 1.078 392 N HN 0.650 nan 8.380 nan 0.000 0.471 393 R N 2.164 122.669 120.500 0.009 0.000 2.837 393 R HA 0.242 4.553 4.340 -0.049 0.000 0.271 393 R C 0.698 176.995 176.300 -0.005 0.000 0.993 393 R CA -0.754 55.347 56.100 0.002 0.000 0.931 393 R CB 1.260 31.567 30.300 0.011 0.000 1.206 393 R HN 0.559 nan 8.270 nan 0.000 0.474 394 Q N 0.886 120.680 119.800 -0.010 0.000 2.226 394 Q HA -0.158 4.153 4.340 -0.049 0.000 0.204 394 Q C 0.710 176.708 176.000 -0.004 0.000 0.975 394 Q CA 1.524 57.317 55.803 -0.016 0.000 0.866 394 Q CB 0.001 28.729 28.738 -0.017 0.000 0.915 394 Q HN 0.475 nan 8.270 nan 0.000 0.440 395 N N -0.837 117.866 118.700 0.005 0.000 2.234 395 N HA -0.005 4.705 4.740 -0.049 0.000 0.227 395 N C -0.539 174.983 175.510 0.019 0.000 1.151 395 N CA 0.007 53.064 53.050 0.012 0.000 0.865 395 N CB 0.615 39.109 38.487 0.012 0.000 1.066 395 N HN 0.086 nan 8.380 nan 0.000 0.515 396 Q N 0.528 120.341 119.800 0.021 0.000 3.180 396 Q HA 0.377 4.687 4.340 -0.049 0.000 0.317 396 Q C 0.275 176.297 176.000 0.037 0.000 0.824 396 Q CA -0.129 55.692 55.803 0.030 0.000 0.926 396 Q CB 0.741 29.497 28.738 0.030 0.000 1.487 396 Q HN 0.186 nan 8.270 nan 0.000 0.389 397 I N -0.002 120.596 120.570 0.046 0.000 2.188 397 I HA 0.103 4.244 4.170 -0.049 0.000 0.237 397 I C 0.889 177.074 176.117 0.113 0.000 1.073 397 I CA 0.621 61.958 61.300 0.062 0.000 1.359 397 I CB 0.288 38.324 38.000 0.060 0.000 1.083 397 I HN 0.275 nan 8.210 nan 0.000 0.412 398 A N 0.424 123.321 122.820 0.129 0.000 2.486 398 A HA 0.583 4.874 4.320 -0.049 0.000 0.300 398 A C -0.609 177.008 177.584 0.055 0.000 1.048 398 A CA -0.577 51.531 52.037 0.118 0.000 0.696 398 A CB 1.260 20.371 19.000 0.186 0.000 1.278 398 A HN 0.060 nan 8.150 nan 0.000 0.405 399 V N -0.082 119.848 119.914 0.026 0.000 3.003 399 V HA 0.351 4.441 4.120 -0.049 0.000 0.305 399 V C 0.576 176.654 176.094 -0.027 0.000 1.078 399 V CA 0.192 62.489 62.300 -0.003 0.000 1.083 399 V CB 0.850 32.661 31.823 -0.021 0.000 1.039 399 V HN 0.779 nan 8.190 nan 0.000 0.481 400 D N 0.944 121.324 120.400 -0.033 0.000 2.310 400 D HA -0.066 4.544 4.640 -0.049 0.000 0.212 400 D C 1.898 178.171 176.300 -0.045 0.000 0.965 400 D CA 0.907 54.884 54.000 -0.039 0.000 0.879 400 D CB 0.074 40.855 40.800 -0.031 0.000 0.921 400 D HN 0.738 nan 8.370 nan 0.000 0.510 401 E N 0.131 120.295 120.200 -0.060 0.000 2.209 401 E HA -0.126 4.194 4.350 -0.049 0.000 0.196 401 E C 2.133 178.758 176.600 0.041 0.000 0.993 401 E CA 0.619 56.995 56.400 -0.039 0.000 0.819 401 E CB 0.043 29.676 29.700 -0.111 0.000 0.745 401 E HN 0.580 nan 8.360 nan 0.000 0.477 402 I N -3.740 116.813 120.570 -0.028 0.000 4.187 402 I HA 0.237 4.378 4.170 -0.049 0.000 0.326 402 I C 2.199 178.209 176.117 -0.179 0.000 1.302 402 I CA -0.119 61.106 61.300 -0.125 0.000 1.196 402 I CB 0.149 38.032 38.000 -0.195 0.000 1.095 402 I HN -0.174 nan 8.210 nan 0.000 0.411 403 R N 1.061 121.493 120.500 -0.113 0.000 2.173 403 R HA 0.088 4.398 4.340 -0.049 0.000 0.208 403 R C 1.606 177.853 176.300 -0.088 0.000 1.035 403 R CA 0.823 56.858 56.100 -0.108 0.000 1.004 403 R CB 0.390 30.653 30.300 -0.061 0.000 0.917 403 R HN 0.335 nan 8.270 nan 0.000 0.462 404 E N -0.675 119.488 120.200 -0.062 0.000 2.421 404 E HA 0.089 4.410 4.350 -0.049 0.000 0.209 404 E C 0.695 177.281 176.600 -0.024 0.000 0.871 404 E CA 0.344 56.719 56.400 -0.041 0.000 1.064 404 E CB 0.794 30.479 29.700 -0.026 0.000 1.075 404 E HN 0.151 nan 8.360 nan 0.000 0.513 405 R N 0.727 121.222 120.500 -0.007 0.000 2.629 405 R HA 0.233 4.543 4.340 -0.049 0.000 0.386 405 R C 0.005 176.372 176.300 0.111 0.000 1.071 405 R CA -0.354 55.778 56.100 0.054 0.000 1.104 405 R CB 0.548 30.888 30.300 0.067 0.000 1.370 405 R HN -0.089 nan 8.270 nan 0.000 0.574 406 L N 1.455 122.643 121.223 -0.058 0.000 2.559 406 L HA 0.004 4.314 4.340 -0.049 0.000 0.274 406 L C 0.229 177.027 176.870 -0.121 0.000 1.205 406 L CA 1.220 55.862 54.840 -0.331 0.000 0.907 406 L CB -0.557 41.095 42.059 -0.677 0.000 1.153 406 L HN 0.438 nan 8.230 nan 0.000 0.490 407 F N 1.923 121.804 119.950 -0.115 0.000 3.084 407 F HA -0.363 4.136 4.527 -0.047 0.000 0.286 407 F C 1.657 177.564 175.800 0.177 0.000 0.855 407 F CA 0.782 58.852 58.000 0.116 0.000 1.091 407 F CB -1.249 37.777 39.000 0.044 0.000 1.177 407 F HN 0.727 nan 8.300 nan 0.000 0.542 408 E N 0.859 121.281 120.200 0.370 0.000 2.130 408 E HA -0.263 4.057 4.350 -0.049 0.000 0.196 408 E C 1.846 178.559 176.600 0.189 0.000 0.998 408 E CA 1.902 58.435 56.400 0.223 0.000 0.806 408 E CB -0.041 29.764 29.700 0.174 0.000 0.738 408 E HN 0.658 nan 8.360 nan 0.000 0.459 409 Q N -0.644 119.292 119.800 0.226 0.000 2.435 409 Q HA -0.060 4.251 4.340 -0.049 0.000 0.207 409 Q C 1.585 177.654 176.000 0.115 0.000 0.956 409 Q CA 1.081 56.978 55.803 0.157 0.000 0.917 409 Q CB 0.694 29.536 28.738 0.174 0.000 0.997 409 Q HN 0.330 nan 8.270 nan 0.000 0.497 410 V N -4.157 115.832 119.914 0.125 0.000 3.253 410 V HA 0.335 4.426 4.120 -0.049 0.000 0.320 410 V C 0.058 176.161 176.094 0.016 0.000 1.442 410 V CA -0.284 62.029 62.300 0.022 0.000 1.097 410 V CB 0.350 32.120 31.823 -0.089 0.000 1.008 410 V HN 0.007 nan 8.190 nan 0.000 0.463 411 M N 1.091 120.737 119.600 0.076 0.000 2.658 411 M HA 0.530 4.980 4.480 -0.049 0.000 0.295 411 M C 1.266 177.602 176.300 0.060 0.000 1.248 411 M CA -0.513 54.833 55.300 0.077 0.000 0.843 411 M CB 2.208 34.886 32.600 0.131 0.000 1.749 411 M HN 0.256 nan 8.290 nan 0.000 0.464 412 R N 0.773 121.302 120.500 0.049 0.000 2.152 412 R HA 0.068 4.378 4.340 -0.049 0.000 0.232 412 R C 0.471 176.791 176.300 0.034 0.000 1.117 412 R CA 1.229 57.349 56.100 0.033 0.000 0.981 412 R CB -0.449 29.865 30.300 0.024 0.000 0.870 412 R HN 0.697 nan 8.270 nan 0.000 0.451 413 I N -4.528 116.067 120.570 0.042 0.000 3.195 413 I HA 0.583 4.723 4.170 -0.049 0.000 0.313 413 I C -0.289 175.859 176.117 0.051 0.000 1.237 413 I CA -1.543 59.779 61.300 0.037 0.000 0.963 413 I CB 1.766 39.777 38.000 0.018 0.000 1.278 413 I HN -0.074 nan 8.210 nan 0.000 0.460 414 G N 2.352 111.176 108.800 0.042 0.000 2.441 414 G HA2 0.484 4.414 3.960 -0.049 0.000 0.243 414 G HA3 0.484 4.414 3.960 -0.049 0.000 0.243 414 G C -0.418 174.482 174.900 0.000 0.000 1.281 414 G CA -0.505 44.618 45.100 0.039 0.000 0.854 414 G HN 0.576 nan 8.290 nan 0.000 0.560 415 L N 0.755 121.957 121.223 -0.035 0.000 2.448 415 L HA 0.432 4.742 4.340 -0.049 0.000 0.258 415 L C -0.095 176.684 176.870 -0.153 0.000 1.104 415 L CA -0.908 53.878 54.840 -0.091 0.000 0.800 415 L CB 1.272 43.256 42.059 -0.125 0.000 1.241 415 L HN 0.372 nan 8.230 nan 0.000 0.472 416 D N 0.646 120.947 120.400 -0.164 0.000 2.454 416 D HA 0.160 4.770 4.640 -0.049 0.000 0.247 416 D C 0.338 176.483 176.300 -0.257 0.000 1.129 416 D CA -0.499 53.390 54.000 -0.185 0.000 0.877 416 D CB 1.656 42.378 40.800 -0.131 0.000 1.082 416 D HN 0.274 nan 8.370 nan 0.000 0.537 417 L N 6.532 127.538 121.223 -0.360 0.000 2.017 417 L HA 0.061 4.371 4.340 -0.049 0.000 0.208 417 L C -1.042 175.532 176.870 -0.494 0.000 1.073 417 L CA 1.950 56.500 54.840 -0.482 0.000 0.745 417 L CB -1.206 40.455 42.059 -0.664 0.000 0.894 417 L HN 0.340 nan 8.230 nan 0.000 0.432 418 P HA -0.165 nan 4.420 nan 0.000 0.216 418 P C 1.522 178.553 177.300 -0.449 0.000 1.153 418 P CA 2.168 64.872 63.100 -0.660 0.000 0.858 418 P CB -0.176 31.348 31.700 -0.294 0.000 0.789 419 A N -1.018 121.651 122.820 -0.252 0.000 1.930 419 A HA -0.121 4.169 4.320 -0.049 0.000 0.217 419 A C 2.209 179.706 177.584 -0.146 0.000 1.175 419 A CA 1.198 53.138 52.037 -0.161 0.000 0.627 419 A CB -1.592 17.332 19.000 -0.127 0.000 0.815 419 A HN 0.097 nan 8.150 nan 0.000 0.443 420 L N -0.235 120.901 121.223 -0.146 0.000 2.046 420 L HA -0.251 4.059 4.340 -0.049 0.000 0.208 420 L C 2.327 179.181 176.870 -0.027 0.000 1.077 420 L CA 1.763 56.592 54.840 -0.018 0.000 0.747 420 L CB -0.740 41.290 42.059 -0.050 0.000 0.896 420 L HN 0.515 nan 8.230 nan 0.000 0.432 421 N N -0.328 118.237 118.700 -0.224 0.000 2.094 421 N HA -0.233 4.478 4.740 -0.049 0.000 0.191 421 N C 1.907 177.362 175.510 -0.091 0.000 1.023 421 N CA 1.427 54.317 53.050 -0.266 0.000 0.857 421 N CB -0.165 37.860 38.487 -0.770 0.000 1.013 421 N HN 0.334 nan 8.380 nan 0.000 0.426 422 M N 0.073 119.635 119.600 -0.064 0.000 2.156 422 M HA -0.131 4.319 4.480 -0.049 0.000 0.264 422 M C 2.329 178.653 176.300 0.041 0.000 1.067 422 M CA 1.196 56.533 55.300 0.061 0.000 1.131 422 M CB -0.126 32.535 32.600 0.101 0.000 1.368 422 M HN 0.076 nan 8.290 nan 0.000 0.416 423 Q N 0.723 120.494 119.800 -0.047 0.000 2.084 423 Q HA -0.191 4.119 4.340 -0.049 0.000 0.202 423 Q C 1.973 177.991 176.000 0.030 0.000 0.978 423 Q CA 1.771 57.457 55.803 -0.195 0.000 0.844 423 Q CB -0.118 28.258 28.738 -0.602 0.000 0.898 423 Q HN 0.179 nan 8.270 nan 0.000 0.426 424 R N -0.049 120.608 120.500 0.261 0.000 2.073 424 R HA -0.110 4.200 4.340 -0.049 0.000 0.234 424 R C 2.247 178.608 176.300 0.101 0.000 1.134 424 R CA 1.992 58.286 56.100 0.323 0.000 0.952 424 R CB -0.801 29.563 30.300 0.107 0.000 0.850 424 R HN 0.459 nan 8.270 nan 0.000 0.433 425 S N -0.079 115.663 115.700 0.070 0.000 2.383 425 S HA -0.198 4.242 4.470 -0.049 0.000 0.229 425 S C 1.981 176.697 174.600 0.193 0.000 1.030 425 S CA 1.279 59.540 58.200 0.103 0.000 1.002 425 S CB -0.360 62.920 63.200 0.133 0.000 0.829 425 S HN 0.399 nan 8.310 nan 0.000 0.467 426 R N 1.270 121.892 120.500 0.205 0.000 2.062 426 R HA 0.005 4.316 4.340 -0.049 0.000 0.229 426 R C 2.282 178.724 176.300 0.237 0.000 1.128 426 R CA 1.326 57.557 56.100 0.219 0.000 0.960 426 R CB -0.695 29.748 30.300 0.238 0.000 0.855 426 R HN 0.496 nan 8.270 nan 0.000 0.432 427 D N 0.542 121.141 120.400 0.333 0.000 2.149 427 D HA -0.209 4.401 4.640 -0.049 0.000 0.194 427 D C 1.258 177.779 176.300 0.369 0.000 1.001 427 D CA 1.477 55.705 54.000 0.380 0.000 0.849 427 D CB -0.094 41.134 40.800 0.714 0.000 0.939 427 D HN 0.432 nan 8.370 nan 0.000 0.449 428 H N -1.511 117.667 119.070 0.180 0.000 2.533 428 H HA 0.241 4.767 4.556 -0.050 0.000 0.271 428 H C 1.146 176.547 175.328 0.123 0.000 1.000 428 H CA 0.066 56.199 56.048 0.141 0.000 1.149 428 H CB 0.244 30.093 29.762 0.145 0.000 1.375 428 H HN 0.288 nan 8.280 nan 0.000 0.582 429 G N 1.737 110.670 108.800 0.221 0.000 2.305 429 G HA2 -0.295 3.635 3.960 -0.049 0.000 0.287 429 G HA3 -0.295 3.635 3.960 -0.049 0.000 0.287 429 G C 0.098 175.110 174.900 0.186 0.000 1.036 429 G CA 0.008 45.201 45.100 0.156 0.000 0.887 429 G HN 0.286 nan 8.290 nan 0.000 0.505 430 L N 0.269 121.638 121.223 0.243 0.000 2.349 430 L HA 0.341 4.652 4.340 -0.049 0.000 0.275 430 L C -1.215 175.836 176.870 0.303 0.000 1.115 430 L CA -1.959 53.074 54.840 0.323 0.000 0.820 430 L CB 0.571 42.836 42.059 0.343 0.000 1.135 430 L HN -0.027 nan 8.230 nan 0.000 0.445 431 P HA 0.044 nan 4.420 nan 0.000 0.269 431 P C 0.134 177.559 177.300 0.207 0.000 1.217 431 P CA -0.192 62.939 63.100 0.051 0.000 0.783 431 P CB 0.495 31.958 31.700 -0.395 0.000 0.898 432 G N -0.228 108.639 108.800 0.112 0.000 2.588 432 G HA2 0.006 3.937 3.960 -0.049 0.000 0.278 432 G HA3 0.006 3.937 3.960 -0.049 0.000 0.278 432 G C 0.342 175.388 174.900 0.244 0.000 1.307 432 G CA -0.231 44.975 45.100 0.177 0.000 1.016 432 G HN 0.488 nan 8.290 nan 0.000 0.503 433 Y N 0.397 120.746 120.300 0.082 0.000 2.040 433 Y HA -0.268 4.253 4.550 -0.048 0.000 0.275 433 Y C 2.745 178.705 175.900 0.100 0.000 1.171 433 Y CA 2.727 60.883 58.100 0.094 0.000 1.123 433 Y CB -0.214 38.235 38.460 -0.018 0.000 0.963 433 Y HN 0.426 nan 8.280 nan 0.000 0.493 434 N N 0.277 119.006 118.700 0.049 0.000 2.166 434 N HA -0.170 4.541 4.740 -0.049 0.000 0.186 434 N C 1.926 177.375 175.510 -0.101 0.000 1.019 434 N CA 1.415 54.418 53.050 -0.078 0.000 0.856 434 N CB -0.780 37.719 38.487 0.021 0.000 0.993 434 N HN 0.563 nan 8.380 nan 0.000 0.426 435 A N -0.253 122.497 122.820 -0.116 0.000 1.902 435 A HA -0.112 4.178 4.320 -0.049 0.000 0.217 435 A C 2.103 179.512 177.584 -0.292 0.000 1.181 435 A CA 1.042 52.935 52.037 -0.240 0.000 0.623 435 A CB -1.059 17.723 19.000 -0.363 0.000 0.818 435 A HN 0.431 nan 8.150 nan 0.000 0.443 436 W N -0.271 121.015 121.300 -0.022 0.000 2.388 436 W HA -0.075 4.551 4.660 -0.056 0.000 0.294 436 W C 2.568 179.091 176.519 0.007 0.000 1.212 436 W CA 0.732 58.081 57.345 0.006 0.000 1.271 436 W CB -0.022 29.420 29.460 -0.030 0.000 1.126 436 W HN 0.169 nan 8.180 nan 0.000 0.535 437 R N 0.335 120.837 120.500 0.003 0.000 2.083 437 R HA -0.148 4.162 4.340 -0.049 0.000 0.237 437 R C 2.017 178.318 176.300 0.002 0.000 1.137 437 R CA 1.538 57.582 56.100 -0.094 0.000 0.951 437 R CB -1.057 29.053 30.300 -0.317 0.000 0.851 437 R HN 0.290 nan 8.270 nan 0.000 0.434 438 R N -0.004 120.492 120.500 -0.007 0.000 2.073 438 R HA -0.156 4.155 4.340 -0.049 0.000 0.234 438 R C 2.272 178.601 176.300 0.049 0.000 1.134 438 R CA 1.584 57.684 56.100 0.002 0.000 0.952 438 R CB -0.484 29.800 30.300 -0.027 0.000 0.850 438 R HN 0.159 nan 8.270 nan 0.000 0.433 439 F N 0.683 120.604 119.950 -0.048 0.000 2.120 439 F HA -0.256 4.242 4.527 -0.048 0.000 0.300 439 F C 1.807 177.655 175.800 0.081 0.000 1.095 439 F CA 1.533 59.537 58.000 0.006 0.000 1.249 439 F CB -0.383 38.637 39.000 0.033 0.000 0.995 439 F HN 0.069 nan 8.300 nan 0.000 0.480 440 c N 1.060 119.725 118.600 0.108 0.000 2.576 440 c HA 0.340 4.880 4.570 -0.049 0.000 0.267 440 c C 1.846 175.934 174.090 -0.004 0.000 1.364 440 c CA 0.687 57.038 56.329 0.036 0.000 1.723 440 c CB -1.574 41.045 42.510 0.181 0.000 1.778 440 c HN 0.913 nan 8.230 nan 0.000 0.572 441 G N 0.937 109.718 108.800 -0.032 0.000 2.198 441 G HA2 -0.247 3.684 3.960 -0.049 0.000 0.260 441 G HA3 -0.247 3.684 3.960 -0.049 0.000 0.260 441 G C -0.157 174.740 174.900 -0.004 0.000 1.025 441 G CA 0.049 45.133 45.100 -0.027 0.000 0.769 441 G HN 0.550 nan 8.290 nan 0.000 0.507 442 L N -0.178 121.046 121.223 0.002 0.000 2.331 442 L HA 0.495 4.805 4.340 -0.049 0.000 0.275 442 L C -1.924 174.936 176.870 -0.016 0.000 1.022 442 L CA -2.588 52.251 54.840 -0.002 0.000 0.812 442 L CB 1.660 43.718 42.059 -0.002 0.000 1.257 442 L HN -0.165 nan 8.230 nan 0.000 0.435 443 P HA 0.008 nan 4.420 nan 0.000 0.264 443 P C -1.337 175.958 177.300 -0.008 0.000 1.183 443 P CA -0.019 63.080 63.100 -0.002 0.000 0.763 443 P CB 0.371 32.078 31.700 0.011 0.000 0.807 444 Q N 4.580 124.378 119.800 -0.003 0.000 2.431 444 Q HA 0.291 4.601 4.340 -0.049 0.000 0.249 444 Q C -2.087 173.940 176.000 0.044 0.000 1.025 444 Q CA -1.861 53.943 55.803 0.001 0.000 0.835 444 Q CB 0.525 29.256 28.738 -0.011 0.000 1.207 444 Q HN 0.357 nan 8.270 nan 0.000 0.490 445 P HA -0.032 nan 4.420 nan 0.000 0.267 445 P C -0.395 176.957 177.300 0.087 0.000 1.209 445 P CA 0.097 63.255 63.100 0.096 0.000 0.763 445 P CB 1.302 33.084 31.700 0.138 0.000 0.816 446 E N 0.924 121.159 120.200 0.059 0.000 2.447 446 E HA 0.062 4.382 4.350 -0.049 0.000 0.204 446 E C 0.921 177.548 176.600 0.045 0.000 0.977 446 E CA 0.740 57.170 56.400 0.051 0.000 0.950 446 E CB 0.398 30.120 29.700 0.036 0.000 0.975 446 E HN 0.589 nan 8.360 nan 0.000 0.496 447 T N -2.823 111.756 114.554 0.042 0.000 2.926 447 T HA 0.350 4.670 4.350 -0.049 0.000 0.289 447 T C 1.145 175.866 174.700 0.034 0.000 1.054 447 T CA -0.496 61.626 62.100 0.035 0.000 1.015 447 T CB 1.944 70.829 68.868 0.028 0.000 1.167 447 T HN -0.218 nan 8.240 nan 0.000 0.526 448 V N 1.535 121.466 119.914 0.029 0.000 2.332 448 V HA 0.015 4.106 4.120 -0.049 0.000 0.248 448 V C 2.454 178.562 176.094 0.023 0.000 1.055 448 V CA 2.976 65.291 62.300 0.025 0.000 1.038 448 V CB -1.280 30.557 31.823 0.022 0.000 0.651 448 V HN 1.105 nan 8.190 nan 0.000 0.450 449 G N -1.526 107.288 108.800 0.022 0.000 2.446 449 G HA2 -0.308 3.623 3.960 -0.049 0.000 0.217 449 G HA3 -0.308 3.623 3.960 -0.049 0.000 0.217 449 G C 1.440 176.354 174.900 0.025 0.000 1.168 449 G CA 1.019 46.131 45.100 0.021 0.000 0.771 449 G HN 0.585 nan 8.290 nan 0.000 0.551 450 Q N -0.711 119.107 119.800 0.030 0.000 2.084 450 Q HA -0.032 4.278 4.340 -0.049 0.000 0.202 450 Q C 2.510 178.538 176.000 0.046 0.000 0.978 450 Q CA 1.065 56.890 55.803 0.037 0.000 0.844 450 Q CB -0.268 28.495 28.738 0.041 0.000 0.898 450 Q HN 0.399 nan 8.270 nan 0.000 0.426 451 L N 0.486 121.737 121.223 0.046 0.000 2.083 451 L HA -0.067 4.244 4.340 -0.049 0.000 0.209 451 L C 2.073 178.958 176.870 0.026 0.000 1.083 451 L CA 2.156 57.022 54.840 0.044 0.000 0.752 451 L CB -1.017 41.052 42.059 0.017 0.000 0.899 451 L HN 0.195 nan 8.230 nan 0.000 0.433 452 G N -1.839 106.973 108.800 0.020 0.000 2.440 452 G HA2 -0.290 3.640 3.960 -0.049 0.000 0.218 452 G HA3 -0.290 3.640 3.960 -0.049 0.000 0.218 452 G C 1.443 176.354 174.900 0.018 0.000 1.154 452 G CA 1.327 46.435 45.100 0.014 0.000 0.767 452 G HN 0.439 nan 8.290 nan 0.000 0.552 453 T N 0.663 115.232 114.554 0.024 0.000 2.737 453 T HA -0.084 4.236 4.350 -0.049 0.000 0.265 453 T C 2.549 177.267 174.700 0.031 0.000 1.038 453 T CA 1.176 63.291 62.100 0.025 0.000 1.144 453 T CB -0.295 68.589 68.868 0.025 0.000 0.866 453 T HN 0.057 nan 8.240 nan 0.000 0.434 454 V N 1.549 121.490 119.914 0.045 0.000 2.343 454 V HA -0.075 4.015 4.120 -0.049 0.000 0.247 454 V C 2.309 178.434 176.094 0.052 0.000 1.051 454 V CA 1.477 63.815 62.300 0.062 0.000 1.036 454 V CB -0.577 31.311 31.823 0.109 0.000 0.654 454 V HN 0.453 nan 8.190 nan 0.000 0.451 455 L N -0.932 120.312 121.223 0.034 0.000 2.554 455 L HA 0.154 4.465 4.340 -0.049 0.000 0.226 455 L C 1.160 178.034 176.870 0.007 0.000 1.137 455 L CA 0.215 55.063 54.840 0.012 0.000 0.863 455 L CB -0.305 41.746 42.059 -0.014 0.000 0.985 455 L HN 0.300 nan 8.230 nan 0.000 0.451 456 R N 0.951 121.458 120.500 0.012 0.000 3.525 456 R HA -0.199 4.111 4.340 -0.049 0.000 0.276 456 R C -0.211 176.092 176.300 0.005 0.000 1.116 456 R CA 0.473 56.578 56.100 0.009 0.000 0.745 456 R CB -2.041 28.264 30.300 0.008 0.000 1.185 456 R HN 0.364 nan 8.270 nan 0.000 0.454 457 N N 0.215 118.917 118.700 0.003 0.000 3.049 457 N HA 0.027 4.737 4.740 -0.049 0.000 0.241 457 N C 0.001 175.512 175.510 0.001 0.000 1.323 457 N CA -0.340 52.711 53.050 0.001 0.000 0.824 457 N CB 1.046 39.531 38.487 -0.005 0.000 1.557 457 N HN 0.049 nan 8.380 nan 0.000 0.612 458 L N 4.061 125.286 121.223 0.004 0.000 2.093 458 L HA 0.134 4.445 4.340 -0.049 0.000 0.208 458 L C 2.207 179.080 176.870 0.005 0.000 1.085 458 L CA 1.916 56.759 54.840 0.006 0.000 0.755 458 L CB -0.329 41.735 42.059 0.008 0.000 0.904 458 L HN 0.620 nan 8.230 nan 0.000 0.435 459 K N -0.885 119.518 120.400 0.005 0.000 2.032 459 K HA -0.228 4.062 4.320 -0.049 0.000 0.209 459 K C 2.121 178.723 176.600 0.004 0.000 1.048 459 K CA 1.873 58.163 56.287 0.005 0.000 0.927 459 K CB -0.362 32.141 32.500 0.005 0.000 0.712 459 K HN 0.282 nan 8.250 nan 0.000 0.441 460 L N 1.188 122.411 121.223 -0.000 0.000 2.017 460 L HA -0.078 4.232 4.340 -0.049 0.000 0.208 460 L C 2.266 179.133 176.870 -0.005 0.000 1.073 460 L CA 2.186 57.024 54.840 -0.004 0.000 0.745 460 L CB -1.015 41.035 42.059 -0.015 0.000 0.894 460 L HN 0.281 nan 8.230 nan 0.000 0.432 461 A N -0.533 122.282 122.820 -0.010 0.000 1.940 461 A HA -0.242 4.048 4.320 -0.049 0.000 0.219 461 A C 2.456 180.045 177.584 0.009 0.000 1.176 461 A CA 1.859 53.890 52.037 -0.010 0.000 0.631 461 A CB -0.568 18.429 19.000 -0.004 0.000 0.814 461 A HN 0.508 nan 8.150 nan 0.000 0.446 462 R N -0.405 120.102 120.500 0.011 0.000 2.073 462 R HA -0.124 4.187 4.340 -0.049 0.000 0.234 462 R C 2.248 178.561 176.300 0.022 0.000 1.134 462 R CA 1.773 57.883 56.100 0.016 0.000 0.952 462 R CB -0.291 30.017 30.300 0.012 0.000 0.850 462 R HN 0.533 nan 8.270 nan 0.000 0.433 463 K N 0.523 120.935 120.400 0.020 0.000 2.057 463 K HA -0.125 4.166 4.320 -0.049 0.000 0.207 463 K C 2.138 178.766 176.600 0.046 0.000 1.049 463 K CA 1.178 57.479 56.287 0.023 0.000 0.931 463 K CB -0.162 32.350 32.500 0.019 0.000 0.714 463 K HN 0.132 nan 8.250 nan 0.000 0.440 464 L N 0.318 121.581 121.223 0.067 0.000 2.083 464 L HA -0.180 4.131 4.340 -0.049 0.000 0.209 464 L C 2.456 179.434 176.870 0.179 0.000 1.083 464 L CA 0.823 55.754 54.840 0.151 0.000 0.752 464 L CB -0.267 41.832 42.059 0.067 0.000 0.899 464 L HN 0.251 nan 8.230 nan 0.000 0.433 465 M N -0.989 118.667 119.600 0.094 0.000 2.254 465 M HA -0.099 4.352 4.480 -0.049 0.000 0.265 465 M C 2.176 178.515 176.300 0.065 0.000 1.066 465 M CA 1.278 56.630 55.300 0.086 0.000 1.123 465 M CB -0.858 31.774 32.600 0.053 0.000 1.388 465 M HN 0.142 nan 8.290 nan 0.000 0.425 466 E N 0.249 120.472 120.200 0.039 0.000 2.106 466 E HA -0.141 4.179 4.350 -0.049 0.000 0.192 466 E C 2.083 178.676 176.600 -0.013 0.000 0.984 466 E CA 0.948 57.355 56.400 0.013 0.000 0.806 466 E CB -0.299 29.404 29.700 0.003 0.000 0.750 466 E HN 0.506 nan 8.360 nan 0.000 0.458 467 Q N -0.666 119.114 119.800 -0.033 0.000 2.096 467 Q HA -0.030 4.280 4.340 -0.049 0.000 0.197 467 Q C 1.840 177.719 176.000 -0.202 0.000 0.964 467 Q CA 1.043 56.748 55.803 -0.163 0.000 0.838 467 Q CB -0.148 28.419 28.738 -0.285 0.000 0.906 467 Q HN 0.427 nan 8.270 nan 0.000 0.444 468 Y N -0.956 119.349 120.300 0.009 0.000 2.509 468 Y HA 0.189 4.741 4.550 0.003 0.000 0.270 468 Y C 1.829 177.741 175.900 0.020 0.000 1.103 468 Y CA 0.683 58.793 58.100 0.017 0.000 1.278 468 Y CB 0.490 38.960 38.460 0.018 0.000 1.087 468 Y HN 0.288 nan 8.280 nan 0.000 0.542 469 G N -0.332 108.557 108.800 0.149 0.000 2.640 469 G HA2 -0.324 3.606 3.960 -0.049 0.000 0.226 469 G HA3 -0.324 3.606 3.960 -0.049 0.000 0.226 469 G C 0.552 175.507 174.900 0.093 0.000 1.222 469 G CA 0.679 45.836 45.100 0.096 0.000 0.729 469 G HN 0.485 nan 8.290 nan 0.000 0.516 470 T N 0.264 114.887 114.554 0.114 0.000 2.916 470 T HA 0.651 4.972 4.350 -0.049 0.000 0.305 470 T C -2.139 172.606 174.700 0.076 0.000 1.119 470 T CA -0.532 61.618 62.100 0.084 0.000 1.008 470 T CB 2.280 71.191 68.868 0.072 0.000 1.129 470 T HN -0.058 nan 8.240 nan 0.000 0.480 471 P HA 0.015 nan 4.420 nan 0.000 0.222 471 P C 1.264 178.626 177.300 0.103 0.000 1.147 471 P CA 0.562 63.698 63.100 0.061 0.000 0.790 471 P CB 0.155 31.930 31.700 0.124 0.000 0.780 472 N N -0.554 118.198 118.700 0.087 0.000 2.364 472 N HA -0.101 4.610 4.740 -0.049 0.000 0.183 472 N C 1.002 176.552 175.510 0.067 0.000 1.022 472 N CA 1.023 54.118 53.050 0.076 0.000 0.883 472 N CB -0.598 37.920 38.487 0.052 0.000 0.965 472 N HN 0.181 nan 8.380 nan 0.000 0.438 473 N N 0.217 118.949 118.700 0.053 0.000 2.254 473 N HA 0.191 4.901 4.740 -0.049 0.000 0.190 473 N C 0.111 175.562 175.510 -0.099 0.000 1.107 473 N CA -0.105 52.988 53.050 0.071 0.000 0.869 473 N CB 0.633 39.224 38.487 0.172 0.000 0.983 473 N HN 0.219 nan 8.380 nan 0.000 0.487 474 I N 1.956 122.288 120.570 -0.396 0.000 2.668 474 I HA -0.085 4.055 4.170 -0.049 0.000 0.285 474 I C 0.185 176.074 176.117 -0.380 0.000 1.168 474 I CA 0.183 60.861 61.300 -1.037 0.000 1.424 474 I CB 0.313 37.844 38.000 -0.782 0.000 1.377 474 I HN -0.072 nan 8.210 nan 0.000 0.560 475 D N 5.863 126.103 120.400 -0.266 0.000 2.443 475 D HA -0.044 4.566 4.640 -0.049 0.000 0.239 475 D C 1.132 177.510 176.300 0.130 0.000 1.136 475 D CA -0.131 53.930 54.000 0.101 0.000 0.879 475 D CB 1.362 42.310 40.800 0.247 0.000 1.195 475 D HN 0.428 nan 8.370 nan 0.000 0.443 476 I N 2.086 122.773 120.570 0.195 0.000 2.151 476 I HA -0.247 3.893 4.170 -0.049 0.000 0.243 476 I C 1.936 178.127 176.117 0.123 0.000 1.080 476 I CA 1.465 62.860 61.300 0.159 0.000 1.339 476 I CB -0.311 37.699 38.000 0.017 0.000 1.039 476 I HN 0.650 nan 8.210 nan 0.000 0.409 477 W N 0.387 121.692 121.300 0.007 0.000 2.333 477 W HA -0.312 4.313 4.660 -0.058 0.000 0.316 477 W C 2.535 179.067 176.519 0.022 0.000 1.215 477 W CA 2.542 59.889 57.345 0.003 0.000 1.278 477 W CB -0.489 28.976 29.460 0.008 0.000 1.154 477 W HN 0.248 nan 8.180 nan 0.000 0.486 478 M N 0.973 120.715 119.600 0.236 0.000 2.067 478 M HA 0.027 4.477 4.480 -0.049 0.000 0.260 478 M C 2.288 178.483 176.300 -0.175 0.000 1.069 478 M CA 2.662 57.994 55.300 0.053 0.000 1.117 478 M CB -1.410 31.356 32.600 0.277 0.000 1.334 478 M HN 0.064 nan 8.290 nan 0.000 0.407 479 G N -1.136 107.570 108.800 -0.156 0.000 2.446 479 G HA2 -0.169 3.762 3.960 -0.049 0.000 0.217 479 G HA3 -0.169 3.762 3.960 -0.049 0.000 0.217 479 G C 1.522 176.359 174.900 -0.104 0.000 1.168 479 G CA 0.907 45.837 45.100 -0.284 0.000 0.771 479 G HN 0.658 nan 8.290 nan 0.000 0.551 480 G N 0.624 109.399 108.800 -0.041 0.000 2.491 480 G HA2 -0.203 3.728 3.960 -0.049 0.000 0.218 480 G HA3 -0.203 3.728 3.960 -0.049 0.000 0.218 480 G C 1.923 176.696 174.900 -0.211 0.000 1.180 480 G CA 2.350 47.401 45.100 -0.082 0.000 0.774 480 G HN 0.990 nan 8.290 nan 0.000 0.562 481 V N -1.833 117.816 119.914 -0.441 0.000 3.380 481 V HA 0.113 4.204 4.120 -0.049 0.000 0.268 481 V C 2.323 178.244 176.094 -0.289 0.000 1.168 481 V CA 1.993 64.023 62.300 -0.450 0.000 1.156 481 V CB 0.061 31.385 31.823 -0.832 0.000 0.785 481 V HN 0.188 nan 8.190 nan 0.000 0.487 482 S N -0.186 115.370 115.700 -0.241 0.000 2.446 482 S HA 0.082 4.523 4.470 -0.049 0.000 0.225 482 S C 0.824 175.364 174.600 -0.101 0.000 1.016 482 S CA 0.221 58.324 58.200 -0.161 0.000 0.943 482 S CB -0.251 62.845 63.200 -0.174 0.000 0.786 482 S HN 0.776 nan 8.310 nan 0.000 0.508 483 E N 2.764 122.920 120.200 -0.074 0.000 2.413 483 E HA 0.075 4.395 4.350 -0.049 0.000 0.263 483 E C -2.434 174.148 176.600 -0.030 0.000 1.015 483 E CA -1.557 54.831 56.400 -0.020 0.000 0.916 483 E CB 0.144 29.860 29.700 0.027 0.000 0.947 483 E HN 0.203 nan 8.360 nan 0.000 0.440 484 P HA -0.048 nan 4.420 nan 0.000 0.266 484 P C -0.301 176.988 177.300 -0.019 0.000 1.195 484 P CA 0.365 63.456 63.100 -0.014 0.000 0.768 484 P CB 0.526 32.224 31.700 -0.003 0.000 0.838 485 L N 2.678 123.887 121.223 -0.023 0.000 2.416 485 L HA 0.166 4.477 4.340 -0.049 0.000 0.272 485 L C 1.342 178.198 176.870 -0.024 0.000 1.161 485 L CA -0.188 54.633 54.840 -0.032 0.000 0.845 485 L CB -0.134 41.907 42.059 -0.030 0.000 1.119 485 L HN 0.352 nan 8.230 nan 0.000 0.464 486 K N 2.141 122.523 120.400 -0.030 0.000 2.380 486 K HA 0.065 4.356 4.320 -0.049 0.000 0.267 486 K C 0.289 176.878 176.600 -0.017 0.000 0.990 486 K CA -0.217 56.059 56.287 -0.018 0.000 0.946 486 K CB 0.402 32.891 32.500 -0.017 0.000 0.937 486 K HN 0.427 nan 8.250 nan 0.000 0.491 487 R N 2.326 122.821 120.500 -0.008 0.000 2.502 487 R HA -0.128 4.182 4.340 -0.049 0.000 0.292 487 R C -0.326 175.968 176.300 -0.011 0.000 0.998 487 R CA 0.939 57.035 56.100 -0.007 0.000 1.056 487 R CB 0.093 30.392 30.300 -0.002 0.000 0.939 487 R HN 0.619 nan 8.270 nan 0.000 0.411 488 K N 0.608 121.002 120.400 -0.011 0.000 3.274 488 K HA -0.199 4.091 4.320 -0.049 0.000 0.300 488 K C 0.049 176.632 176.600 -0.028 0.000 1.230 488 K CA 1.127 57.407 56.287 -0.012 0.000 0.884 488 K CB -1.176 31.321 32.500 -0.006 0.000 1.242 488 K HN 0.899 nan 8.250 nan 0.000 0.467 489 G N -0.476 108.301 108.800 -0.039 0.000 2.685 489 G HA2 0.562 4.493 3.960 -0.049 0.000 0.298 489 G HA3 0.562 4.493 3.960 -0.049 0.000 0.298 489 G C 0.097 174.951 174.900 -0.076 0.000 1.277 489 G CA -0.673 44.384 45.100 -0.072 0.000 0.986 489 G HN 0.020 nan 8.290 nan 0.000 0.487 490 R N -0.504 119.924 120.500 -0.121 0.000 2.577 490 R HA 0.255 4.566 4.340 -0.049 0.000 0.344 490 R C 0.141 176.352 176.300 -0.148 0.000 1.037 490 R CA -0.115 55.934 56.100 -0.084 0.000 1.102 490 R CB 0.220 30.516 30.300 -0.007 0.000 1.313 490 R HN 0.550 nan 8.270 nan 0.000 0.561 491 V N -4.125 115.663 119.914 -0.211 0.000 3.130 491 V HA 0.918 5.009 4.120 -0.049 0.000 0.310 491 V C 0.378 176.395 176.094 -0.128 0.000 1.158 491 V CA -1.088 61.077 62.300 -0.225 0.000 1.029 491 V CB 1.757 33.347 31.823 -0.388 0.000 1.057 491 V HN 0.057 nan 8.190 nan 0.000 0.436 492 G N 0.496 109.238 108.800 -0.096 0.000 2.535 492 G HA2 0.552 4.483 3.960 -0.049 0.000 0.282 492 G HA3 0.552 4.483 3.960 -0.049 0.000 0.282 492 G C -1.844 173.038 174.900 -0.029 0.000 1.350 492 G CA -0.932 44.141 45.100 -0.045 0.000 1.039 492 G HN 0.641 nan 8.290 nan 0.000 0.509 493 P HA -0.102 nan 4.420 nan 0.000 0.215 493 P C 2.107 179.420 177.300 0.023 0.000 1.157 493 P CA 0.409 63.530 63.100 0.035 0.000 0.868 493 P CB 0.112 31.841 31.700 0.048 0.000 0.788 494 L N -0.779 120.457 121.223 0.021 0.000 1.976 494 L HA -0.143 4.167 4.340 -0.049 0.000 0.209 494 L C 2.246 179.102 176.870 -0.023 0.000 1.071 494 L CA 1.864 56.716 54.840 0.019 0.000 0.746 494 L CB -1.490 40.593 42.059 0.041 0.000 0.890 494 L HN -0.129 nan 8.230 nan 0.000 0.432 495 L N -0.746 120.442 121.223 -0.057 0.000 2.083 495 L HA -0.178 4.133 4.340 -0.049 0.000 0.209 495 L C 2.646 179.438 176.870 -0.129 0.000 1.083 495 L CA 1.046 55.824 54.840 -0.103 0.000 0.752 495 L CB -0.951 41.015 42.059 -0.155 0.000 0.899 495 L HN 0.394 nan 8.230 nan 0.000 0.433 496 A N -0.469 122.271 122.820 -0.134 0.000 1.883 496 A HA -0.312 3.978 4.320 -0.049 0.000 0.217 496 A C 2.547 179.896 177.584 -0.393 0.000 1.186 496 A CA 1.976 53.916 52.037 -0.161 0.000 0.624 496 A CB -1.334 17.642 19.000 -0.039 0.000 0.822 496 A HN 0.621 nan 8.150 nan 0.000 0.444 497 c N -0.384 117.985 118.600 -0.384 0.000 2.432 497 c HA -0.070 4.470 4.570 -0.049 0.000 0.277 497 c C 2.535 176.393 174.090 -0.388 0.000 1.249 497 c CA 1.206 57.141 56.329 -0.657 0.000 1.725 497 c CB -1.437 41.015 42.510 -0.097 0.000 2.028 497 c HN 0.569 nan 8.230 nan 0.000 0.477 498 I N 0.667 121.169 120.570 -0.113 0.000 2.202 498 I HA -0.142 3.998 4.170 -0.049 0.000 0.242 498 I C 2.474 178.643 176.117 0.087 0.000 1.091 498 I CA 1.810 63.116 61.300 0.010 0.000 1.368 498 I CB -0.355 37.609 38.000 -0.060 0.000 1.058 498 I HN 0.338 nan 8.210 nan 0.000 0.410 499 I N 0.404 121.034 120.570 0.101 0.000 2.233 499 I HA -0.154 3.986 4.170 -0.049 0.000 0.243 499 I C 2.674 178.956 176.117 0.275 0.000 1.093 499 I CA 1.466 62.970 61.300 0.341 0.000 1.380 499 I CB -0.850 37.344 38.000 0.322 0.000 1.067 499 I HN 0.235 nan 8.210 nan 0.000 0.413 500 G N 0.276 109.074 108.800 -0.003 0.000 2.440 500 G HA2 -0.232 3.698 3.960 -0.049 0.000 0.218 500 G HA3 -0.232 3.698 3.960 -0.049 0.000 0.218 500 G C 1.662 176.625 174.900 0.105 0.000 1.154 500 G CA 1.474 46.588 45.100 0.025 0.000 0.767 500 G HN 0.276 nan 8.290 nan 0.000 0.552 501 T N 0.372 114.908 114.554 -0.031 0.000 2.746 501 T HA -0.139 4.182 4.350 -0.049 0.000 0.267 501 T C 2.346 177.080 174.700 0.057 0.000 1.039 501 T CA 1.682 63.844 62.100 0.102 0.000 1.142 501 T CB -0.162 68.786 68.868 0.133 0.000 0.866 501 T HN 0.329 nan 8.240 nan 0.000 0.444 502 Q N 0.384 120.166 119.800 -0.030 0.000 2.050 502 Q HA -0.014 4.296 4.340 -0.049 0.000 0.202 502 Q C 1.766 177.549 176.000 -0.362 0.000 0.980 502 Q CA 1.690 57.309 55.803 -0.306 0.000 0.840 502 Q CB -0.640 27.669 28.738 -0.715 0.000 0.898 502 Q HN 0.555 nan 8.270 nan 0.000 0.424 503 F N -0.148 119.747 119.950 -0.091 0.000 2.293 503 F HA -0.014 4.483 4.527 -0.050 0.000 0.300 503 F C 2.425 178.330 175.800 0.174 0.000 1.086 503 F CA 1.278 59.298 58.000 0.034 0.000 1.375 503 F CB -0.199 38.779 39.000 -0.037 0.000 1.045 503 F HN 0.110 nan 8.300 nan 0.000 0.516 504 R N 0.894 121.549 120.500 0.259 0.000 2.081 504 R HA -0.151 4.159 4.340 -0.049 0.000 0.235 504 R C 2.042 178.393 176.300 0.085 0.000 1.131 504 R CA 1.613 57.825 56.100 0.186 0.000 0.960 504 R CB -0.158 30.243 30.300 0.169 0.000 0.856 504 R HN 0.119 nan 8.270 nan 0.000 0.436 505 K N 0.297 120.725 120.400 0.046 0.000 2.057 505 K HA -0.096 4.195 4.320 -0.049 0.000 0.207 505 K C 2.064 178.681 176.600 0.028 0.000 1.049 505 K CA 1.603 57.900 56.287 0.017 0.000 0.931 505 K CB -0.167 32.319 32.500 -0.023 0.000 0.714 505 K HN 0.202 nan 8.250 nan 0.000 0.440 506 L N 0.546 121.768 121.223 -0.001 0.000 2.131 506 L HA -0.183 4.127 4.340 -0.049 0.000 0.210 506 L C 2.719 179.676 176.870 0.146 0.000 1.092 506 L CA 1.164 56.048 54.840 0.075 0.000 0.759 506 L CB -0.359 41.710 42.059 0.017 0.000 0.903 506 L HN 0.232 nan 8.230 nan 0.000 0.435 507 R N 0.222 120.685 120.500 -0.061 0.000 2.052 507 R HA -0.118 4.193 4.340 -0.049 0.000 0.224 507 R C 1.808 177.931 176.300 -0.296 0.000 1.149 507 R CA 1.563 57.283 56.100 -0.633 0.000 0.962 507 R CB -0.027 29.599 30.300 -1.122 0.000 0.856 507 R HN 0.197 nan 8.270 nan 0.000 0.433 508 D N -0.461 119.894 120.400 -0.076 0.000 2.178 508 D HA -0.067 4.544 4.640 -0.049 0.000 0.202 508 D C 1.359 177.767 176.300 0.180 0.000 0.974 508 D CA 1.395 55.434 54.000 0.064 0.000 0.841 508 D CB -0.226 40.573 40.800 -0.002 0.000 0.953 508 D HN 0.506 nan 8.370 nan 0.000 0.478 509 G N -0.456 108.470 108.800 0.211 0.000 3.233 509 G HA2 -0.028 3.903 3.960 -0.049 0.000 0.227 509 G HA3 -0.028 3.903 3.960 -0.049 0.000 0.227 509 G C -0.149 175.089 174.900 0.563 0.000 1.175 509 G CA -0.245 45.057 45.100 0.337 0.000 0.781 509 G HN 0.011 nan 8.290 nan 0.000 0.542 510 D N -0.009 120.677 120.400 0.478 0.000 2.392 510 D HA 0.209 4.819 4.640 -0.049 0.000 0.228 510 D C 1.396 177.595 176.300 -0.170 0.000 1.074 510 D CA -0.769 53.393 54.000 0.269 0.000 0.838 510 D CB 1.140 42.195 40.800 0.425 0.000 1.067 510 D HN 0.051 nan 8.370 nan 0.000 0.511 511 R N 2.736 122.734 120.500 -0.836 0.000 2.193 511 R HA -0.045 4.266 4.340 -0.049 0.000 0.229 511 R C 0.501 176.261 176.300 -0.900 0.000 1.110 511 R CA 1.085 56.287 56.100 -1.498 0.000 0.988 511 R CB -0.008 29.397 30.300 -1.492 0.000 0.871 511 R HN 0.379 nan 8.270 nan 0.000 0.458 512 F N -0.422 119.329 119.950 -0.331 0.000 2.750 512 F HA 0.170 4.667 4.527 -0.050 0.000 0.297 512 F C 0.225 176.001 175.800 -0.039 0.000 1.138 512 F CA -0.889 56.987 58.000 -0.206 0.000 1.346 512 F CB 0.042 38.894 39.000 -0.246 0.000 0.965 512 F HN 0.087 nan 8.300 nan 0.000 0.514 513 W N 3.288 124.579 121.300 -0.015 0.000 2.295 513 W HA -0.130 4.501 4.660 -0.050 0.000 0.335 513 W C 1.317 177.871 176.519 0.057 0.000 1.351 513 W CA -0.564 56.791 57.345 0.017 0.000 1.273 513 W CB 0.472 29.859 29.460 -0.123 0.000 1.214 513 W HN 0.556 nan 8.180 nan 0.000 0.563 514 W N 4.781 125.644 121.300 -0.728 0.000 2.341 514 W HA -0.209 4.422 4.660 -0.050 0.000 0.283 514 W C 0.597 177.038 176.519 -0.129 0.000 1.215 514 W CA 1.492 58.685 57.345 -0.253 0.000 1.211 514 W CB -0.691 28.580 29.460 -0.314 0.000 1.131 514 W HN 0.473 nan 8.180 nan 0.000 0.552 515 E N 0.615 120.045 120.200 -1.282 0.000 2.479 515 E HA -0.071 4.249 4.350 -0.049 0.000 0.193 515 E C 0.302 176.854 176.600 -0.080 0.000 1.049 515 E CA -0.287 55.594 56.400 -0.866 0.000 0.870 515 E CB -0.215 28.924 29.700 -0.934 0.000 0.944 515 E HN 0.022 nan 8.360 nan 0.000 0.492 516 N N 2.361 121.120 118.700 0.099 0.000 2.492 516 N HA -0.087 4.623 4.740 -0.049 0.000 0.262 516 N C -0.405 175.155 175.510 0.083 0.000 1.202 516 N CA 0.012 53.208 53.050 0.243 0.000 0.926 516 N CB 0.751 39.360 38.487 0.204 0.000 1.078 516 N HN -0.122 nan 8.380 nan 0.000 0.454 517 E N 2.495 122.746 120.200 0.084 0.000 2.652 517 E HA 0.186 4.506 4.350 -0.049 0.000 0.255 517 E C 1.059 177.650 176.600 -0.015 0.000 0.952 517 E CA 1.439 57.854 56.400 0.025 0.000 0.947 517 E CB -0.530 29.183 29.700 0.022 0.000 0.912 517 E HN 0.742 nan 8.360 nan 0.000 0.489 518 G N 2.486 111.269 108.800 -0.027 0.000 2.217 518 G HA2 -0.299 3.631 3.960 -0.049 0.000 0.246 518 G HA3 -0.299 3.631 3.960 -0.049 0.000 0.246 518 G C 0.877 175.723 174.900 -0.090 0.000 0.990 518 G CA 0.197 45.264 45.100 -0.054 0.000 0.627 518 G HN 0.495 nan 8.290 nan 0.000 0.522 519 V N -0.308 119.543 119.914 -0.104 0.000 2.273 519 V HA 0.364 4.455 4.120 -0.049 0.000 0.242 519 V C 1.286 177.142 176.094 -0.398 0.000 1.035 519 V CA 1.783 63.948 62.300 -0.225 0.000 1.013 519 V CB -0.390 31.315 31.823 -0.197 0.000 0.652 519 V HN 0.231 nan 8.190 nan 0.000 0.452 520 F N -0.080 119.860 119.950 -0.017 0.000 2.556 520 F HA 0.559 5.056 4.527 -0.050 0.000 0.327 520 F C 0.731 176.472 175.800 -0.098 0.000 1.059 520 F CA -0.957 57.007 58.000 -0.060 0.000 0.953 520 F CB 1.435 40.440 39.000 0.010 0.000 1.227 520 F HN 0.011 nan 8.300 nan 0.000 0.478 521 S N 1.985 117.723 115.700 0.063 0.000 2.608 521 S HA 0.144 4.585 4.470 -0.049 0.000 0.261 521 S C 1.224 175.824 174.600 -0.001 0.000 1.314 521 S CA -0.615 57.575 58.200 -0.016 0.000 0.992 521 S CB 0.604 63.750 63.200 -0.090 0.000 0.935 521 S HN 0.909 nan 8.310 nan 0.000 0.564 522 M N 1.131 120.725 119.600 -0.010 0.000 2.080 522 M HA -0.193 4.258 4.480 -0.049 0.000 0.260 522 M C 2.324 178.619 176.300 -0.008 0.000 1.068 522 M CA 1.785 57.084 55.300 -0.002 0.000 1.109 522 M CB -0.511 32.088 32.600 -0.002 0.000 1.342 522 M HN 0.869 nan 8.290 nan 0.000 0.405 523 Q N -0.024 119.754 119.800 -0.036 0.000 2.124 523 Q HA -0.236 4.075 4.340 -0.049 0.000 0.202 523 Q C 1.727 177.681 176.000 -0.077 0.000 0.977 523 Q CA 1.746 57.524 55.803 -0.041 0.000 0.850 523 Q CB -0.884 27.823 28.738 -0.051 0.000 0.901 523 Q HN 0.696 nan 8.270 nan 0.000 0.429 524 Q N 0.714 120.394 119.800 -0.201 0.000 2.050 524 Q HA -0.056 4.255 4.340 -0.049 0.000 0.202 524 Q C 2.349 178.292 176.000 -0.095 0.000 0.980 524 Q CA 1.132 56.702 55.803 -0.388 0.000 0.840 524 Q CB -0.096 28.255 28.738 -0.645 0.000 0.898 524 Q HN 0.376 nan 8.270 nan 0.000 0.424 525 R N 0.394 120.906 120.500 0.020 0.000 2.091 525 R HA -0.178 4.133 4.340 -0.049 0.000 0.238 525 R C 2.404 178.835 176.300 0.218 0.000 1.136 525 R CA 1.242 57.470 56.100 0.213 0.000 0.959 525 R CB -0.257 30.126 30.300 0.138 0.000 0.856 525 R HN 0.278 nan 8.270 nan 0.000 0.437 526 Q N 0.849 120.718 119.800 0.114 0.000 2.050 526 Q HA -0.121 4.189 4.340 -0.049 0.000 0.202 526 Q C 2.001 178.055 176.000 0.091 0.000 0.980 526 Q CA 2.035 57.898 55.803 0.101 0.000 0.840 526 Q CB -0.166 28.610 28.738 0.064 0.000 0.898 526 Q HN 0.332 nan 8.270 nan 0.000 0.424 527 A N 0.976 123.857 122.820 0.102 0.000 1.883 527 A HA -0.166 4.124 4.320 -0.049 0.000 0.217 527 A C 2.348 179.970 177.584 0.064 0.000 1.186 527 A CA 1.521 53.633 52.037 0.125 0.000 0.624 527 A CB -0.902 18.273 19.000 0.293 0.000 0.822 527 A HN 0.430 nan 8.150 nan 0.000 0.444 528 L N -0.685 120.567 121.223 0.048 0.000 2.127 528 L HA -0.208 4.103 4.340 -0.049 0.000 0.211 528 L C 2.946 179.692 176.870 -0.206 0.000 1.089 528 L CA 0.928 55.683 54.840 -0.141 0.000 0.757 528 L CB -0.497 41.378 42.059 -0.307 0.000 0.899 528 L HN 0.442 nan 8.230 nan 0.000 0.434 529 A N -0.759 122.022 122.820 -0.065 0.000 2.125 529 A HA -0.172 4.118 4.320 -0.049 0.000 0.219 529 A C 2.039 179.599 177.584 -0.040 0.000 1.156 529 A CA 1.148 53.171 52.037 -0.024 0.000 0.671 529 A CB -0.200 18.875 19.000 0.125 0.000 0.794 529 A HN 0.429 nan 8.150 nan 0.000 0.459 530 Q N -0.448 119.325 119.800 -0.045 0.000 2.392 530 Q HA 0.163 4.473 4.340 -0.049 0.000 0.203 530 Q C 0.719 176.675 176.000 -0.073 0.000 0.917 530 Q CA -0.025 55.753 55.803 -0.041 0.000 0.939 530 Q CB -0.740 27.985 28.738 -0.021 0.000 1.063 530 Q HN 0.869 nan 8.270 nan 0.000 0.516 531 I N -0.369 120.132 120.570 -0.115 0.000 2.938 531 I HA 0.310 4.450 4.170 -0.049 0.000 0.285 531 I C 0.158 176.206 176.117 -0.115 0.000 1.182 531 I CA -0.184 61.038 61.300 -0.129 0.000 1.388 531 I CB 0.882 38.777 38.000 -0.175 0.000 1.390 531 I HN -0.026 nan 8.210 nan 0.000 0.600 532 S N 4.229 119.864 115.700 -0.108 0.000 2.543 532 S HA 0.368 4.808 4.470 -0.049 0.000 0.274 532 S C 0.133 174.668 174.600 -0.109 0.000 1.149 532 S CA -0.798 57.337 58.200 -0.109 0.000 0.866 532 S CB 1.143 64.279 63.200 -0.106 0.000 1.111 532 S HN 0.912 nan 8.310 nan 0.000 0.457 533 L N 2.317 123.463 121.223 -0.128 0.000 2.012 533 L HA 0.187 4.497 4.340 -0.049 0.000 0.210 533 L C -1.069 175.738 176.870 -0.106 0.000 1.073 533 L CA 1.988 56.757 54.840 -0.117 0.000 0.748 533 L CB -1.728 40.232 42.059 -0.165 0.000 0.891 533 L HN 0.644 nan 8.230 nan 0.000 0.431 534 P HA -0.191 nan 4.420 nan 0.000 0.216 534 P C 1.544 178.807 177.300 -0.060 0.000 1.153 534 P CA 1.385 64.428 63.100 -0.095 0.000 0.858 534 P CB -0.032 31.595 31.700 -0.123 0.000 0.789 535 R N 0.005 120.464 120.500 -0.069 0.000 2.075 535 R HA -0.018 4.293 4.340 -0.049 0.000 0.232 535 R C 2.171 178.439 176.300 -0.053 0.000 1.126 535 R CA 1.347 57.413 56.100 -0.056 0.000 0.963 535 R CB -1.496 28.766 30.300 -0.064 0.000 0.858 535 R HN 0.130 nan 8.270 nan 0.000 0.435 536 I N -0.054 120.479 120.570 -0.061 0.000 2.208 536 I HA -0.288 3.852 4.170 -0.049 0.000 0.245 536 I C 2.071 178.165 176.117 -0.039 0.000 1.097 536 I CA 1.377 62.644 61.300 -0.055 0.000 1.363 536 I CB -0.269 37.696 38.000 -0.059 0.000 1.051 536 I HN 0.163 nan 8.210 nan 0.000 0.413 537 I N 0.058 120.610 120.570 -0.031 0.000 2.226 537 I HA -0.329 3.811 4.170 -0.049 0.000 0.245 537 I C 2.678 178.791 176.117 -0.006 0.000 1.100 537 I CA 1.220 62.512 61.300 -0.013 0.000 1.374 537 I CB -0.341 37.660 38.000 0.002 0.000 1.057 537 I HN 0.362 nan 8.210 nan 0.000 0.413 538 c N 0.549 119.146 118.600 -0.006 0.000 2.413 538 c HA -0.192 4.348 4.570 -0.049 0.000 0.276 538 c C 2.333 176.416 174.090 -0.011 0.000 1.248 538 c CA 0.852 57.181 56.329 0.000 0.000 1.742 538 c CB -1.021 41.487 42.510 -0.003 0.000 2.017 538 c HN 0.515 nan 8.230 nan 0.000 0.481 539 D N 0.269 120.655 120.400 -0.024 0.000 2.312 539 D HA -0.034 4.576 4.640 -0.049 0.000 0.211 539 D C 1.324 177.608 176.300 -0.026 0.000 0.964 539 D CA 0.960 54.942 54.000 -0.030 0.000 0.877 539 D CB -0.379 40.395 40.800 -0.045 0.000 0.924 539 D HN 0.583 nan 8.370 nan 0.000 0.515 540 N N -0.431 118.255 118.700 -0.023 0.000 2.160 540 N HA 0.018 4.728 4.740 -0.049 0.000 0.226 540 N C 0.129 175.627 175.510 -0.020 0.000 1.256 540 N CA 0.168 53.204 53.050 -0.022 0.000 0.890 540 N CB 1.838 40.310 38.487 -0.026 0.000 1.116 540 N HN 0.180 nan 8.380 nan 0.000 0.517 541 T N -4.664 109.880 114.554 -0.016 0.000 2.804 541 T HA 0.488 4.808 4.350 -0.049 0.000 0.290 541 T C 0.882 175.575 174.700 -0.012 0.000 1.099 541 T CA -0.581 61.509 62.100 -0.016 0.000 1.011 541 T CB 1.592 70.450 68.868 -0.016 0.000 1.291 541 T HN -0.119 nan 8.240 nan 0.000 0.523 542 G N -0.063 108.727 108.800 -0.016 0.000 2.985 542 G HA2 0.290 4.221 3.960 -0.049 0.000 0.209 542 G HA3 0.290 4.221 3.960 -0.049 0.000 0.209 542 G C 0.459 175.354 174.900 -0.009 0.000 1.165 542 G CA -0.369 44.724 45.100 -0.013 0.000 0.776 542 G HN 0.774 nan 8.290 nan 0.000 0.541 543 I N 1.986 122.554 120.570 -0.004 0.000 2.533 543 I HA 0.104 4.244 4.170 -0.049 0.000 0.284 543 I C 1.617 177.765 176.117 0.052 0.000 1.109 543 I CA 0.077 61.388 61.300 0.018 0.000 1.412 543 I CB 1.453 39.474 38.000 0.034 0.000 1.396 543 I HN 0.078 nan 8.210 nan 0.000 0.543 544 T N -0.416 114.183 114.554 0.074 0.000 3.001 544 T HA 0.123 4.443 4.350 -0.049 0.000 0.251 544 T C 0.661 175.437 174.700 0.126 0.000 1.040 544 T CA -0.006 62.142 62.100 0.080 0.000 0.985 544 T CB 0.169 69.073 68.868 0.060 0.000 1.011 544 T HN 0.503 nan 8.240 nan 0.000 0.509 545 T N 2.686 117.365 114.554 0.208 0.000 2.841 545 T HA 0.682 5.002 4.350 -0.049 0.000 0.285 545 T C -0.466 174.485 174.700 0.418 0.000 0.991 545 T CA -0.585 61.689 62.100 0.289 0.000 0.966 545 T CB 1.839 70.908 68.868 0.336 0.000 0.962 545 T HN 0.378 nan 8.240 nan 0.000 0.438 546 V N 0.571 120.680 119.914 0.324 0.000 3.158 546 V HA 0.795 4.885 4.120 -0.049 0.000 0.311 546 V C 0.106 176.157 176.094 -0.071 0.000 1.181 546 V CA -1.214 61.233 62.300 0.244 0.000 1.054 546 V CB 1.677 33.550 31.823 0.083 0.000 1.085 546 V HN 0.751 nan 8.190 nan 0.000 0.446 547 S N 0.722 116.170 115.700 -0.420 0.000 2.572 547 S HA 0.292 4.732 4.470 -0.049 0.000 0.279 547 S C -0.009 174.332 174.600 -0.432 0.000 1.341 547 S CA -0.484 57.216 58.200 -0.834 0.000 1.043 547 S CB 0.036 62.855 63.200 -0.635 0.000 0.887 547 S HN 0.703 nan 8.310 nan 0.000 0.516 548 K N 2.055 122.208 120.400 -0.413 0.000 2.326 548 K HA 0.088 4.378 4.320 -0.049 0.000 0.275 548 K C 0.036 176.507 176.600 -0.215 0.000 1.018 548 K CA -0.050 56.096 56.287 -0.234 0.000 0.962 548 K CB 0.224 32.614 32.500 -0.183 0.000 0.953 548 K HN 0.569 nan 8.250 nan 0.000 0.475 549 N N 1.792 120.396 118.700 -0.161 0.000 2.492 549 N HA -0.060 4.650 4.740 -0.049 0.000 0.260 549 N C -0.293 175.150 175.510 -0.111 0.000 1.215 549 N CA -0.288 52.673 53.050 -0.148 0.000 0.923 549 N CB 0.367 38.789 38.487 -0.109 0.000 1.092 549 N HN 0.409 nan 8.380 nan 0.000 0.448 550 N N 2.284 120.927 118.700 -0.095 0.000 2.458 550 N HA 0.041 4.752 4.740 -0.049 0.000 0.270 550 N C 0.729 176.114 175.510 -0.208 0.000 1.102 550 N CA -0.012 52.963 53.050 -0.125 0.000 0.967 550 N CB 0.725 39.199 38.487 -0.022 0.000 1.078 550 N HN 0.620 nan 8.380 nan 0.000 0.471 551 I N 3.446 123.792 120.570 -0.374 0.000 2.423 551 I HA -0.254 3.886 4.170 -0.049 0.000 0.254 551 I C 0.902 176.837 176.117 -0.304 0.000 1.151 551 I CA 1.302 62.350 61.300 -0.421 0.000 1.421 551 I CB 0.015 37.686 38.000 -0.547 0.000 1.079 551 I HN 0.518 nan 8.210 nan 0.000 0.431 552 F N -0.653 119.302 119.950 0.008 0.000 2.456 552 F HA -0.096 4.402 4.527 -0.048 0.000 0.298 552 F C 2.280 178.091 175.800 0.019 0.000 1.104 552 F CA 0.421 58.447 58.000 0.042 0.000 1.435 552 F CB -0.093 38.965 39.000 0.096 0.000 1.078 552 F HN 0.093 nan 8.300 nan 0.000 0.546 553 M N -0.543 119.134 119.600 0.129 0.000 2.398 553 M HA 0.064 4.514 4.480 -0.049 0.000 0.261 553 M C 0.895 177.205 176.300 0.017 0.000 1.125 553 M CA 0.642 55.982 55.300 0.067 0.000 1.183 553 M CB 0.181 32.803 32.600 0.037 0.000 1.322 553 M HN -0.240 nan 8.290 nan 0.000 0.467 554 S N 2.562 118.232 115.700 -0.049 0.000 2.593 554 S HA -0.034 4.406 4.470 -0.049 0.000 0.300 554 S C 0.280 174.850 174.600 -0.050 0.000 1.267 554 S CA 0.603 58.741 58.200 -0.103 0.000 1.065 554 S CB -0.100 62.942 63.200 -0.263 0.000 0.807 554 S HN 0.692 nan 8.310 nan 0.000 0.499 555 N N -0.351 118.365 118.700 0.026 0.000 2.036 555 N HA 0.020 4.730 4.740 -0.049 0.000 0.224 555 N C -0.813 174.803 175.510 0.176 0.000 1.381 555 N CA -0.299 52.812 53.050 0.102 0.000 0.746 555 N CB 0.318 38.841 38.487 0.060 0.000 1.213 555 N HN 0.311 nan 8.380 nan 0.000 0.524 556 S N 0.421 116.266 115.700 0.242 0.000 2.756 556 S HA 0.412 4.853 4.470 -0.049 0.000 0.303 556 S C -1.750 173.006 174.600 0.259 0.000 1.135 556 S CA -0.566 57.750 58.200 0.194 0.000 1.066 556 S CB 0.351 63.604 63.200 0.088 0.000 1.008 556 S HN 0.272 nan 8.310 nan 0.000 0.482 557 Y N 6.942 127.181 120.300 -0.101 0.000 2.308 557 Y HA 0.537 5.057 4.550 -0.050 0.000 0.329 557 Y C -1.144 174.617 175.900 -0.231 0.000 1.111 557 Y CA -1.511 56.300 58.100 -0.482 0.000 1.179 557 Y CB 1.266 39.090 38.460 -1.062 0.000 1.201 557 Y HN 0.573 nan 8.280 nan 0.000 0.483 558 P HA 0.016 nan 4.420 nan 0.000 0.245 558 P C 1.209 178.314 177.300 -0.325 0.000 1.203 558 P CA 0.483 62.889 63.100 -1.156 0.000 0.792 558 P CB 0.237 31.307 31.700 -1.050 0.000 0.997 559 R N 1.361 121.773 120.500 -0.146 0.000 2.162 559 R HA -0.165 4.146 4.340 -0.049 0.000 0.245 559 R C 0.390 176.702 176.300 0.020 0.000 1.129 559 R CA 2.170 58.244 56.100 -0.044 0.000 0.940 559 R CB -0.430 29.859 30.300 -0.018 0.000 0.875 559 R HN 0.101 nan 8.270 nan 0.000 0.437 560 D N -0.740 119.736 120.400 0.126 0.000 2.538 560 D HA 0.128 4.738 4.640 -0.049 0.000 0.234 560 D C -0.696 175.500 176.300 -0.172 0.000 1.191 560 D CA 0.391 54.386 54.000 -0.009 0.000 0.828 560 D CB -0.160 40.598 40.800 -0.068 0.000 0.981 560 D HN 0.076 nan 8.370 nan 0.000 0.490 561 F N -0.139 119.724 119.950 -0.144 0.000 2.611 561 F HA 0.541 5.038 4.527 -0.050 0.000 0.324 561 F C 0.265 176.006 175.800 -0.098 0.000 1.061 561 F CA -1.269 56.658 58.000 -0.121 0.000 0.954 561 F CB 1.965 40.878 39.000 -0.144 0.000 1.301 561 F HN -0.241 nan 8.300 nan 0.000 0.482 562 V N -1.306 118.675 119.914 0.113 0.000 3.216 562 V HA 0.546 4.636 4.120 -0.049 0.000 0.302 562 V C -1.355 174.793 176.094 0.090 0.000 1.286 562 V CA -1.211 61.126 62.300 0.061 0.000 1.048 562 V CB 1.721 33.546 31.823 0.003 0.000 1.081 562 V HN 0.667 nan 8.190 nan 0.000 0.442 563 N N 0.300 119.038 118.700 0.064 0.000 2.518 563 N HA 0.229 4.939 4.740 -0.049 0.000 0.266 563 N C 1.113 176.651 175.510 0.046 0.000 1.196 563 N CA 0.175 53.265 53.050 0.068 0.000 0.947 563 N CB 1.386 39.902 38.487 0.048 0.000 1.098 563 N HN 0.933 nan 8.380 nan 0.000 0.450 564 c N 0.588 119.219 118.600 0.052 0.000 2.403 564 c HA -0.174 4.366 4.570 -0.049 0.000 0.277 564 c C 2.748 176.846 174.090 0.013 0.000 1.248 564 c CA 1.465 57.811 56.329 0.029 0.000 1.762 564 c CB -1.251 41.278 42.510 0.031 0.000 2.014 564 c HN 0.877 nan 8.230 nan 0.000 0.486 565 S N 0.865 116.575 115.700 0.017 0.000 2.440 565 S HA -0.182 4.258 4.470 -0.049 0.000 0.238 565 S C 1.435 176.037 174.600 0.003 0.000 1.010 565 S CA 1.962 60.167 58.200 0.009 0.000 0.972 565 S CB -0.967 62.240 63.200 0.012 0.000 0.774 565 S HN 0.805 nan 8.310 nan 0.000 0.501 566 T N -0.545 114.010 114.554 0.003 0.000 3.107 566 T HA 0.411 4.731 4.350 -0.049 0.000 0.249 566 T C 0.310 175.003 174.700 -0.011 0.000 1.096 566 T CA -0.375 61.723 62.100 -0.004 0.000 1.012 566 T CB -0.494 68.371 68.868 -0.004 0.000 0.977 566 T HN 0.375 nan 8.240 nan 0.000 0.527 567 L N 3.139 124.354 121.223 -0.013 0.000 2.298 567 L HA 0.481 4.792 4.340 -0.049 0.000 0.284 567 L C -2.330 174.526 176.870 -0.023 0.000 1.013 567 L CA -2.509 52.318 54.840 -0.022 0.000 0.824 567 L CB 1.412 43.454 42.059 -0.028 0.000 1.221 567 L HN -0.038 nan 8.230 nan 0.000 0.418 568 P HA 0.127 nan 4.420 nan 0.000 0.269 568 P C -0.435 176.845 177.300 -0.033 0.000 1.209 568 P CA -0.296 62.790 63.100 -0.023 0.000 0.776 568 P CB 1.185 32.874 31.700 -0.019 0.000 0.876 569 A N 3.003 125.803 122.820 -0.035 0.000 2.332 569 A HA 0.285 4.575 4.320 -0.049 0.000 0.258 569 A C 0.139 177.690 177.584 -0.056 0.000 1.087 569 A CA -0.583 51.425 52.037 -0.048 0.000 0.802 569 A CB -0.178 18.793 19.000 -0.049 0.000 1.042 569 A HN 0.629 nan 8.150 nan 0.000 0.489 570 L N 1.388 122.562 121.223 -0.081 0.000 2.559 570 L HA 0.067 4.377 4.340 -0.049 0.000 0.274 570 L C 0.222 177.042 176.870 -0.083 0.000 1.205 570 L CA 0.309 55.091 54.840 -0.098 0.000 0.907 570 L CB -0.324 41.638 42.059 -0.162 0.000 1.153 570 L HN 0.692 nan 8.230 nan 0.000 0.490 571 N N 5.076 123.758 118.700 -0.030 0.000 2.415 571 N HA 0.135 4.845 4.740 -0.049 0.000 0.246 571 N C 0.268 175.813 175.510 0.059 0.000 1.078 571 N CA -0.026 53.032 53.050 0.013 0.000 0.942 571 N CB 0.393 38.908 38.487 0.047 0.000 1.140 571 N HN 0.796 nan 8.380 nan 0.000 0.501 572 L N 2.584 123.803 121.223 -0.006 0.000 2.611 572 L HA 0.188 4.498 4.340 -0.049 0.000 0.229 572 L C 2.035 179.064 176.870 0.264 0.000 1.137 572 L CA -0.071 54.783 54.840 0.023 0.000 0.901 572 L CB -0.188 41.744 42.059 -0.211 0.000 1.098 572 L HN 0.532 nan 8.230 nan 0.000 0.456 573 A N 0.887 123.815 122.820 0.180 0.000 1.903 573 A HA -0.285 4.005 4.320 -0.049 0.000 0.219 573 A C 2.467 180.155 177.584 0.173 0.000 1.191 573 A CA 2.350 54.467 52.037 0.133 0.000 0.638 573 A CB -0.676 18.372 19.000 0.079 0.000 0.823 573 A HN 0.529 nan 8.150 nan 0.000 0.451 574 S N -2.322 113.513 115.700 0.226 0.000 2.595 574 S HA -0.097 4.343 4.470 -0.049 0.000 0.235 574 S C 1.439 176.052 174.600 0.021 0.000 0.974 574 S CA 0.461 58.702 58.200 0.068 0.000 0.942 574 S CB -0.588 62.569 63.200 -0.072 0.000 0.766 574 S HN 0.719 nan 8.310 nan 0.000 0.536 575 W N 1.690 123.008 121.300 0.030 0.000 3.077 575 W HA 0.305 4.936 4.660 -0.050 0.000 0.266 575 W C 1.090 177.567 176.519 -0.069 0.000 1.300 575 W CA -0.674 56.710 57.345 0.065 0.000 1.586 575 W CB -0.006 29.509 29.460 0.091 0.000 1.103 575 W HN 0.285 nan 8.180 nan 0.000 0.652 576 R N 2.711 123.265 120.500 0.089 0.000 2.484 576 R HA -0.058 4.252 4.340 -0.049 0.000 0.293 576 R C -0.083 176.178 176.300 -0.065 0.000 1.023 576 R CA 0.511 56.561 56.100 -0.083 0.000 1.037 576 R CB 0.247 30.519 30.300 -0.048 0.000 0.951 576 R HN -0.068 nan 8.270 nan 0.000 0.418 577 E N 3.290 123.406 120.200 -0.139 0.000 2.290 577 E HA 0.264 4.584 4.350 -0.049 0.000 0.277 577 E C -0.427 176.162 176.600 -0.019 0.000 1.035 577 E CA -0.270 56.127 56.400 -0.005 0.000 0.873 577 E CB 0.925 30.676 29.700 0.086 0.000 1.029 577 E HN 0.764 nan 8.360 nan 0.000 0.419 578 A N 0.000 122.825 122.820 0.008 0.000 2.254 578 A HA 0.000 4.290 4.320 -0.049 0.000 0.244 578 A CA 0.000 52.038 52.037 0.001 0.000 0.836 578 A CB 0.000 19.003 19.000 0.006 0.000 0.831 578 A HN 0.000 nan 8.150 nan 0.000 0.486