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 1y2d_1_A DATA FIRST_RESID 86 DATA SEQUENCE TEQEDVLAKE LEDVNKWGLH VFRIAELSGN RPLTVIMHTI FQERDLLKTF DATA SEQUENCE KIPVDTLITY LMTLEDHYHA DVAYHNNIHA ADVVQSTHVL LSTPALEAVF DATA SEQUENCE TDLEILAAIF ASAIHDVDHP GVSNQFLINT NSELALMYND SSVLENHHLA DATA SEQUENCE VGFKLLQEEN CDIFQNLTKK QRQSLRKMVI DIVLATDMSK HMNLLADLKT DATA SEQUENCE MVETKKVTSS GVLLLDNYSD RIQVLQNMVH CADLSNPTKP LQLYRQWTDR DATA SEQUENCE IMEEFFRQGD RERERGMEIS PMCDKHNASV EKSQVGFIDY IVHPLWETWA DATA SEQUENCE DLVHPDAQDI LDTLEDNREW YQSTIP 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 86 T HA 0.000 nan 4.350 nan 0.000 0.228 86 T C 0.000 174.700 174.700 0.001 0.000 1.109 86 T CA 0.000 62.100 62.100 0.000 0.000 1.349 86 T CB 0.000 68.868 68.868 -0.001 0.000 0.612 87 E N 0.933 121.133 120.200 -0.000 0.000 2.110 87 E HA -0.245 4.102 4.350 -0.005 0.000 0.193 87 E C 1.778 178.378 176.600 0.001 0.000 0.988 87 E CA 1.696 58.096 56.400 0.000 0.000 0.804 87 E CB 0.080 29.779 29.700 -0.001 0.000 0.745 87 E HN 0.632 nan 8.360 nan 0.000 0.458 88 Q N 0.351 120.151 119.800 -0.000 0.000 2.050 88 Q HA -0.227 4.110 4.340 -0.005 0.000 0.202 88 Q C 1.907 177.907 176.000 0.001 0.000 0.980 88 Q CA 1.912 57.715 55.803 -0.000 0.000 0.840 88 Q CB 0.033 28.770 28.738 -0.002 0.000 0.898 88 Q HN 0.367 nan 8.270 nan 0.000 0.424 89 E N 0.161 120.362 120.200 0.001 0.000 2.110 89 E HA -0.189 4.158 4.350 -0.005 0.000 0.193 89 E C 1.693 178.296 176.600 0.004 0.000 0.988 89 E CA 1.258 57.660 56.400 0.003 0.000 0.804 89 E CB 0.053 29.756 29.700 0.004 0.000 0.745 89 E HN 0.383 nan 8.360 nan 0.000 0.458 90 D N -0.167 120.235 120.400 0.003 0.000 2.117 90 D HA -0.108 4.529 4.640 -0.005 0.000 0.198 90 D C 1.951 178.253 176.300 0.004 0.000 0.982 90 D CA 0.681 54.683 54.000 0.003 0.000 0.828 90 D CB -0.051 40.751 40.800 0.003 0.000 0.967 90 D HN -0.015 nan 8.370 nan 0.000 0.464 91 V N 0.905 120.822 119.914 0.005 0.000 2.427 91 V HA -0.177 3.940 4.120 -0.005 0.000 0.248 91 V C 2.383 178.482 176.094 0.007 0.000 1.051 91 V CA 0.874 63.178 62.300 0.008 0.000 1.048 91 V CB -0.339 31.490 31.823 0.009 0.000 0.666 91 V HN 0.164 nan 8.190 nan 0.000 0.456 92 L N 1.210 122.435 121.223 0.004 0.000 2.017 92 L HA -0.101 4.236 4.340 -0.005 0.000 0.208 92 L C 2.480 179.348 176.870 -0.003 0.000 1.073 92 L CA 2.474 57.315 54.840 0.001 0.000 0.745 92 L CB -1.069 40.991 42.059 0.001 0.000 0.894 92 L HN 0.217 nan 8.230 nan 0.000 0.432 93 A N -0.633 122.186 122.820 -0.002 0.000 1.908 93 A HA -0.281 4.036 4.320 -0.005 0.000 0.218 93 A C 2.366 179.944 177.584 -0.009 0.000 1.181 93 A CA 2.093 54.127 52.037 -0.005 0.000 0.627 93 A CB -0.652 18.347 19.000 -0.001 0.000 0.818 93 A HN 0.456 nan 8.150 nan 0.000 0.445 94 K N 0.069 120.466 120.400 -0.006 0.000 2.057 94 K HA -0.114 4.203 4.320 -0.005 0.000 0.207 94 K C 1.880 178.468 176.600 -0.020 0.000 1.049 94 K CA 1.686 57.968 56.287 -0.009 0.000 0.931 94 K CB -0.197 32.303 32.500 -0.000 0.000 0.714 94 K HN 0.456 nan 8.250 nan 0.000 0.440 95 E N 0.377 120.567 120.200 -0.017 0.000 2.110 95 E HA -0.155 4.192 4.350 -0.005 0.000 0.193 95 E C 1.974 178.539 176.600 -0.058 0.000 0.988 95 E CA 1.026 57.402 56.400 -0.039 0.000 0.804 95 E CB -0.171 29.525 29.700 -0.006 0.000 0.745 95 E HN 0.349 nan 8.360 nan 0.000 0.458 96 L N 1.056 122.256 121.223 -0.039 0.000 2.456 96 L HA -0.113 4.225 4.340 -0.005 0.000 0.224 96 L C 2.045 178.892 176.870 -0.037 0.000 1.148 96 L CA 0.619 55.434 54.840 -0.041 0.000 0.825 96 L CB -0.268 41.770 42.059 -0.035 0.000 0.937 96 L HN 0.066 nan 8.230 nan 0.000 0.450 97 E N -0.063 120.116 120.200 -0.034 0.000 2.338 97 E HA -0.173 4.175 4.350 -0.005 0.000 0.197 97 E C 0.535 177.121 176.600 -0.023 0.000 1.007 97 E CA 0.704 57.090 56.400 -0.023 0.000 0.849 97 E CB -0.000 29.688 29.700 -0.019 0.000 0.774 97 E HN 0.491 nan 8.360 nan 0.000 0.506 98 D N 0.449 120.820 120.400 -0.047 0.000 2.336 98 D HA -0.025 4.612 4.640 -0.005 0.000 0.228 98 D C 1.401 177.692 176.300 -0.015 0.000 1.120 98 D CA 0.045 54.016 54.000 -0.049 0.000 0.839 98 D CB 0.538 41.262 40.800 -0.126 0.000 0.932 98 D HN -0.030 nan 8.370 nan 0.000 0.509 99 V N 0.971 120.886 119.914 0.002 0.000 2.720 99 V HA -0.188 3.929 4.120 -0.005 0.000 0.256 99 V C 1.078 177.265 176.094 0.154 0.000 1.082 99 V CA 1.427 63.744 62.300 0.029 0.000 1.101 99 V CB -0.189 31.617 31.823 -0.028 0.000 0.693 99 V HN 0.156 nan 8.190 nan 0.000 0.479 100 N N 0.296 119.090 118.700 0.157 0.000 2.322 100 N HA 0.104 4.841 4.740 -0.005 0.000 0.194 100 N C 0.140 175.730 175.510 0.134 0.000 1.126 100 N CA 0.304 53.467 53.050 0.189 0.000 0.845 100 N CB 0.171 38.742 38.487 0.140 0.000 0.976 100 N HN 0.567 nan 8.380 nan 0.000 0.475 101 K N -0.302 120.169 120.400 0.118 0.000 2.207 101 K HA 0.189 4.506 4.320 -0.005 0.000 0.255 101 K C -0.513 176.197 176.600 0.184 0.000 0.941 101 K CA -0.706 55.658 56.287 0.129 0.000 0.825 101 K CB 1.910 34.449 32.500 0.065 0.000 1.119 101 K HN 0.061 nan 8.250 nan 0.000 0.430 102 W N 1.930 123.227 121.300 -0.005 0.000 2.308 102 W HA 0.080 4.738 4.660 -0.003 0.000 0.324 102 W C 0.559 177.076 176.519 -0.004 0.000 1.387 102 W CA 1.421 58.759 57.345 -0.012 0.000 1.250 102 W CB 0.767 30.207 29.460 -0.034 0.000 1.257 102 W HN 0.988 nan 8.180 nan 0.000 0.554 103 G N 4.123 112.824 108.800 -0.164 0.000 2.134 103 G HA2 -0.301 3.656 3.960 -0.005 0.000 0.209 103 G HA3 -0.301 3.656 3.960 -0.005 0.000 0.209 103 G C -0.373 174.518 174.900 -0.015 0.000 0.993 103 G CA -0.221 44.842 45.100 -0.062 0.000 0.669 103 G HN 0.596 nan 8.290 nan 0.000 0.519 104 L N 1.449 122.625 121.223 -0.078 0.000 2.573 104 L HA 0.262 4.599 4.340 -0.005 0.000 0.290 104 L C 1.007 177.876 176.870 -0.001 0.000 1.247 104 L CA 0.450 55.230 54.840 -0.101 0.000 0.876 104 L CB -0.006 41.996 42.059 -0.094 0.000 1.123 104 L HN 0.375 nan 8.230 nan 0.000 0.505 105 H N 4.474 123.520 119.070 -0.040 0.000 3.195 105 H HA 0.048 4.601 4.556 -0.005 0.000 0.241 105 H C 1.152 176.437 175.328 -0.071 0.000 1.823 105 H CA -0.180 55.851 56.048 -0.029 0.000 1.466 105 H CB 0.413 30.169 29.762 -0.010 0.000 1.819 105 H HN 0.642 nan 8.280 nan 0.000 0.575 106 V N 1.989 121.870 119.914 -0.054 0.000 2.515 106 V HA -0.263 3.854 4.120 -0.005 0.000 0.250 106 V C 1.394 177.317 176.094 -0.285 0.000 1.058 106 V CA 1.703 63.876 62.300 -0.213 0.000 1.064 106 V CB -0.465 31.181 31.823 -0.295 0.000 0.675 106 V HN 0.538 nan 8.190 nan 0.000 0.461 107 F N 0.298 120.187 119.950 -0.102 0.000 2.163 107 F HA -0.007 4.518 4.527 -0.005 0.000 0.297 107 F C 2.529 178.271 175.800 -0.097 0.000 1.094 107 F CA 1.738 59.645 58.000 -0.156 0.000 1.290 107 F CB -0.714 38.138 39.000 -0.247 0.000 1.017 107 F HN 0.096 nan 8.300 nan 0.000 0.483 108 R N 0.981 121.543 120.500 0.103 0.000 2.081 108 R HA -0.091 4.246 4.340 -0.005 0.000 0.235 108 R C 2.037 178.355 176.300 0.030 0.000 1.131 108 R CA 1.421 57.556 56.100 0.057 0.000 0.960 108 R CB -0.943 29.403 30.300 0.076 0.000 0.856 108 R HN 0.305 nan 8.270 nan 0.000 0.436 109 I N 0.178 120.756 120.570 0.014 0.000 2.226 109 I HA -0.267 3.900 4.170 -0.005 0.000 0.245 109 I C 2.244 178.345 176.117 -0.025 0.000 1.100 109 I CA 1.400 62.692 61.300 -0.014 0.000 1.374 109 I CB -0.358 37.620 38.000 -0.036 0.000 1.057 109 I HN 0.287 nan 8.210 nan 0.000 0.413 110 A N 0.269 123.067 122.820 -0.036 0.000 1.902 110 A HA -0.237 4.081 4.320 -0.005 0.000 0.217 110 A C 2.221 179.797 177.584 -0.014 0.000 1.181 110 A CA 1.755 53.771 52.037 -0.034 0.000 0.623 110 A CB -0.551 18.428 19.000 -0.035 0.000 0.818 110 A HN 0.452 nan 8.150 nan 0.000 0.443 111 E N -0.235 119.965 120.200 -0.000 0.000 2.028 111 E HA -0.132 4.215 4.350 -0.005 0.000 0.191 111 E C 1.928 178.524 176.600 -0.007 0.000 0.988 111 E CA 1.237 57.635 56.400 -0.003 0.000 0.799 111 E CB -0.311 29.388 29.700 -0.002 0.000 0.755 111 E HN 0.620 nan 8.360 nan 0.000 0.447 112 L N 1.063 122.284 121.223 -0.004 0.000 2.275 112 L HA -0.109 4.228 4.340 -0.005 0.000 0.215 112 L C 2.383 179.249 176.870 -0.007 0.000 1.119 112 L CA 1.012 55.849 54.840 -0.004 0.000 0.790 112 L CB -0.267 41.793 42.059 0.001 0.000 0.919 112 L HN 0.143 nan 8.230 nan 0.000 0.443 113 S N -0.913 114.780 115.700 -0.012 0.000 2.575 113 S HA 0.211 4.678 4.470 -0.005 0.000 0.215 113 S C 1.341 175.931 174.600 -0.016 0.000 0.966 113 S CA 0.202 58.394 58.200 -0.014 0.000 0.911 113 S CB 0.344 63.532 63.200 -0.020 0.000 0.780 113 S HN 0.466 nan 8.310 nan 0.000 0.514 114 G N 2.083 110.875 108.800 -0.015 0.000 2.256 114 G HA2 -0.311 3.646 3.960 -0.005 0.000 0.272 114 G HA3 -0.311 3.646 3.960 -0.005 0.000 0.272 114 G C 0.172 175.062 174.900 -0.017 0.000 1.076 114 G CA 0.002 45.093 45.100 -0.015 0.000 0.882 114 G HN 0.909 nan 8.290 nan 0.000 0.497 115 N N -1.450 117.239 118.700 -0.019 0.000 2.758 115 N HA -0.180 4.557 4.740 -0.005 0.000 0.248 115 N C 0.806 176.298 175.510 -0.030 0.000 1.076 115 N CA 1.444 54.481 53.050 -0.022 0.000 0.696 115 N CB -0.302 38.177 38.487 -0.014 0.000 0.979 115 N HN 0.668 nan 8.380 nan 0.000 0.550 116 R N -0.422 120.057 120.500 -0.036 0.000 2.816 116 R HA 0.262 4.599 4.340 -0.005 0.000 0.382 116 R C -1.688 174.579 176.300 -0.055 0.000 1.140 116 R CA -1.014 55.059 56.100 -0.044 0.000 1.050 116 R CB 0.561 30.840 30.300 -0.036 0.000 1.396 116 R HN 0.341 nan 8.270 nan 0.000 0.583 117 P HA -0.158 nan 4.420 nan 0.000 0.217 117 P C 1.402 178.644 177.300 -0.096 0.000 1.150 117 P CA 0.610 63.659 63.100 -0.085 0.000 0.832 117 P CB 0.422 32.056 31.700 -0.111 0.000 0.787 118 L N 0.034 121.187 121.223 -0.117 0.000 2.027 118 L HA -0.080 4.257 4.340 -0.005 0.000 0.206 118 L C 2.312 179.131 176.870 -0.085 0.000 1.074 118 L CA 2.257 57.022 54.840 -0.125 0.000 0.745 118 L CB -1.731 40.228 42.059 -0.167 0.000 0.898 118 L HN -0.080 nan 8.230 nan 0.000 0.433 119 T N -0.704 113.806 114.554 -0.074 0.000 2.708 119 T HA -0.166 4.181 4.350 -0.005 0.000 0.266 119 T C 1.925 176.612 174.700 -0.022 0.000 1.037 119 T CA 2.052 64.115 62.100 -0.062 0.000 1.146 119 T CB -0.527 68.302 68.868 -0.064 0.000 0.865 119 T HN 0.402 nan 8.240 nan 0.000 0.435 120 V N -0.160 119.746 119.914 -0.014 0.000 2.453 120 V HA 0.009 4.126 4.120 -0.005 0.000 0.247 120 V C 2.218 178.319 176.094 0.011 0.000 1.048 120 V CA 1.242 63.555 62.300 0.023 0.000 1.049 120 V CB -0.948 30.880 31.823 0.008 0.000 0.672 120 V HN 0.445 nan 8.190 nan 0.000 0.457 121 I N -0.632 119.922 120.570 -0.026 0.000 2.233 121 I HA -0.132 4.035 4.170 -0.005 0.000 0.243 121 I C 2.873 178.979 176.117 -0.018 0.000 1.093 121 I CA 1.680 62.954 61.300 -0.043 0.000 1.380 121 I CB -0.283 37.675 38.000 -0.070 0.000 1.067 121 I HN 0.228 nan 8.210 nan 0.000 0.413 122 M N -0.302 119.296 119.600 -0.005 0.000 2.080 122 M HA -0.285 4.192 4.480 -0.005 0.000 0.260 122 M C 2.442 178.784 176.300 0.070 0.000 1.068 122 M CA 1.864 57.183 55.300 0.031 0.000 1.109 122 M CB -1.554 31.006 32.600 -0.067 0.000 1.342 122 M HN 0.399 nan 8.290 nan 0.000 0.405 123 H N -0.462 118.562 119.070 -0.077 0.000 2.319 123 H HA -0.143 4.411 4.556 -0.005 0.000 0.299 123 H C 1.657 177.011 175.328 0.043 0.000 1.092 123 H CA 1.999 58.024 56.048 -0.039 0.000 1.302 123 H CB 0.361 30.095 29.762 -0.047 0.000 1.373 123 H HN 0.289 nan 8.280 nan 0.000 0.497 124 T N 1.063 115.560 114.554 -0.096 0.000 2.720 124 T HA -0.140 4.207 4.350 -0.005 0.000 0.268 124 T C 2.197 176.835 174.700 -0.104 0.000 1.037 124 T CA 1.519 63.523 62.100 -0.160 0.000 1.144 124 T CB -0.200 68.606 68.868 -0.103 0.000 0.864 124 T HN 0.295 nan 8.240 nan 0.000 0.444 125 I N -0.115 120.420 120.570 -0.059 0.000 2.252 125 I HA -0.094 4.073 4.170 -0.005 0.000 0.245 125 I C 1.966 178.126 176.117 0.072 0.000 1.102 125 I CA 1.116 62.345 61.300 -0.118 0.000 1.385 125 I CB -0.296 37.588 38.000 -0.194 0.000 1.064 125 I HN 0.135 nan 8.210 nan 0.000 0.414 126 F N 0.958 120.890 119.950 -0.030 0.000 2.171 126 F HA -0.225 4.299 4.527 -0.004 0.000 0.300 126 F C 2.694 178.506 175.800 0.020 0.000 1.090 126 F CA 1.319 59.346 58.000 0.045 0.000 1.293 126 F CB -0.565 38.498 39.000 0.105 0.000 1.013 126 F HN 0.105 nan 8.300 nan 0.000 0.486 127 Q N -0.185 119.677 119.800 0.103 0.000 2.083 127 Q HA -0.204 4.133 4.340 -0.005 0.000 0.198 127 Q C 2.194 178.200 176.000 0.010 0.000 0.969 127 Q CA 1.482 57.291 55.803 0.011 0.000 0.838 127 Q CB -0.565 28.090 28.738 -0.138 0.000 0.900 127 Q HN 0.430 nan 8.270 nan 0.000 0.436 128 E N 1.226 121.425 120.200 -0.002 0.000 2.110 128 E HA -0.148 4.199 4.350 -0.005 0.000 0.193 128 E C 1.425 178.058 176.600 0.054 0.000 0.988 128 E CA 1.185 57.598 56.400 0.023 0.000 0.804 128 E CB 0.069 29.782 29.700 0.022 0.000 0.745 128 E HN 0.144 nan 8.360 nan 0.000 0.458 129 R N -0.043 120.488 120.500 0.052 0.000 2.317 129 R HA 0.046 4.383 4.340 -0.005 0.000 0.208 129 R C 0.008 176.324 176.300 0.027 0.000 0.914 129 R CA 0.619 56.749 56.100 0.051 0.000 1.060 129 R CB 0.169 30.493 30.300 0.041 0.000 1.015 129 R HN 0.120 nan 8.270 nan 0.000 0.498 130 D N 0.212 120.632 120.400 0.033 0.000 2.837 130 D HA -0.185 4.452 4.640 -0.005 0.000 0.230 130 D C 0.480 176.804 176.300 0.040 0.000 1.152 130 D CA 0.481 54.501 54.000 0.034 0.000 0.736 130 D CB -1.028 39.780 40.800 0.014 0.000 1.084 130 D HN 0.263 nan 8.370 nan 0.000 0.429 131 L N -0.742 120.512 121.223 0.051 0.000 2.217 131 L HA -0.097 4.240 4.340 -0.005 0.000 0.211 131 L C 2.374 179.388 176.870 0.241 0.000 1.107 131 L CA 0.536 55.438 54.840 0.103 0.000 0.783 131 L CB -0.203 41.736 42.059 -0.200 0.000 0.919 131 L HN 0.181 nan 8.230 nan 0.000 0.442 132 L N -0.474 120.894 121.223 0.242 0.000 2.056 132 L HA -0.179 4.158 4.340 -0.005 0.000 0.207 132 L C 2.565 179.525 176.870 0.150 0.000 1.078 132 L CA 1.611 56.595 54.840 0.241 0.000 0.749 132 L CB -0.570 41.622 42.059 0.221 0.000 0.901 132 L HN 0.089 nan 8.230 nan 0.000 0.433 133 K N -0.844 119.610 120.400 0.089 0.000 2.025 133 K HA -0.091 4.226 4.320 -0.005 0.000 0.207 133 K C 2.146 178.730 176.600 -0.027 0.000 1.049 133 K CA 1.727 58.034 56.287 0.033 0.000 0.933 133 K CB -0.433 32.077 32.500 0.015 0.000 0.714 133 K HN 0.264 nan 8.250 nan 0.000 0.438 134 T N 0.849 115.347 114.554 -0.094 0.000 2.665 134 T HA -0.136 4.211 4.350 -0.005 0.000 0.268 134 T C 1.182 175.595 174.700 -0.478 0.000 1.035 134 T CA 1.453 63.354 62.100 -0.332 0.000 1.151 134 T CB -0.170 68.413 68.868 -0.476 0.000 0.862 134 T HN 0.091 nan 8.240 nan 0.000 0.438 135 F N 0.893 120.875 119.950 0.053 0.000 2.641 135 F HA 0.391 4.915 4.527 -0.005 0.000 0.302 135 F C 0.775 176.617 175.800 0.070 0.000 1.098 135 F CA -0.634 57.408 58.000 0.070 0.000 1.318 135 F CB -0.283 38.779 39.000 0.103 0.000 1.035 135 F HN -0.066 nan 8.300 nan 0.000 0.551 136 K N 1.133 121.625 120.400 0.152 0.000 3.156 136 K HA -0.216 4.101 4.320 -0.005 0.000 0.266 136 K C -0.402 176.274 176.600 0.128 0.000 0.966 136 K CA 0.359 56.714 56.287 0.114 0.000 0.719 136 K CB -1.930 30.620 32.500 0.083 0.000 1.333 136 K HN 0.359 nan 8.250 nan 0.000 0.468 137 I N 1.538 122.202 120.570 0.156 0.000 2.337 137 I HA 0.148 4.315 4.170 -0.005 0.000 0.291 137 I C -1.844 174.322 176.117 0.083 0.000 1.046 137 I CA -2.397 58.974 61.300 0.118 0.000 1.324 137 I CB 0.513 38.611 38.000 0.163 0.000 1.409 137 I HN -0.107 nan 8.210 nan 0.000 0.494 138 P HA -0.018 nan 4.420 nan 0.000 0.268 138 P C 0.857 178.169 177.300 0.020 0.000 1.204 138 P CA -0.044 63.075 63.100 0.032 0.000 0.768 138 P CB 1.130 32.840 31.700 0.017 0.000 0.842 139 V N 3.473 123.401 119.914 0.024 0.000 2.332 139 V HA -0.250 3.867 4.120 -0.005 0.000 0.248 139 V C 1.743 177.803 176.094 -0.057 0.000 1.055 139 V CA 2.615 64.913 62.300 -0.003 0.000 1.038 139 V CB -0.880 30.953 31.823 0.016 0.000 0.651 139 V HN 0.678 nan 8.190 nan 0.000 0.450 140 D N -1.615 118.763 120.400 -0.038 0.000 2.144 140 D HA -0.196 4.441 4.640 -0.005 0.000 0.199 140 D C 1.942 178.218 176.300 -0.040 0.000 0.984 140 D CA 1.894 55.868 54.000 -0.045 0.000 0.834 140 D CB -0.787 39.998 40.800 -0.025 0.000 0.955 140 D HN 0.481 nan 8.370 nan 0.000 0.465 141 T N 1.198 115.735 114.554 -0.029 0.000 2.746 141 T HA -0.111 4.236 4.350 -0.005 0.000 0.267 141 T C 1.964 176.645 174.700 -0.032 0.000 1.039 141 T CA 0.923 63.008 62.100 -0.025 0.000 1.142 141 T CB -0.353 68.497 68.868 -0.031 0.000 0.866 141 T HN 0.072 nan 8.240 nan 0.000 0.444 142 L N 1.175 122.360 121.223 -0.062 0.000 2.017 142 L HA -0.030 4.307 4.340 -0.005 0.000 0.208 142 L C 2.059 178.876 176.870 -0.089 0.000 1.073 142 L CA 1.609 56.390 54.840 -0.098 0.000 0.745 142 L CB -0.655 41.322 42.059 -0.136 0.000 0.894 142 L HN 0.133 nan 8.230 nan 0.000 0.432 143 I N -0.547 119.947 120.570 -0.127 0.000 2.286 143 I HA -0.238 3.929 4.170 -0.005 0.000 0.248 143 I C 2.378 178.448 176.117 -0.078 0.000 1.115 143 I CA 1.578 62.795 61.300 -0.139 0.000 1.392 143 I CB -1.940 35.953 38.000 -0.178 0.000 1.065 143 I HN 0.309 nan 8.210 nan 0.000 0.418 144 T N 0.367 114.896 114.554 -0.041 0.000 2.708 144 T HA -0.237 4.110 4.350 -0.005 0.000 0.266 144 T C 1.886 176.587 174.700 0.002 0.000 1.037 144 T CA 1.528 63.619 62.100 -0.015 0.000 1.146 144 T CB -0.538 68.332 68.868 0.004 0.000 0.865 144 T HN 0.310 nan 8.240 nan 0.000 0.435 145 Y N 1.723 121.977 120.300 -0.076 0.000 2.145 145 Y HA -0.045 4.502 4.550 -0.005 0.000 0.286 145 Y C 1.999 177.866 175.900 -0.056 0.000 1.145 145 Y CA 1.042 59.102 58.100 -0.066 0.000 1.148 145 Y CB -0.560 37.842 38.460 -0.097 0.000 0.981 145 Y HN 0.118 nan 8.280 nan 0.000 0.507 146 L N -0.775 120.362 121.223 -0.143 0.000 2.046 146 L HA -0.276 4.061 4.340 -0.005 0.000 0.208 146 L C 2.517 179.271 176.870 -0.194 0.000 1.077 146 L CA 1.266 55.985 54.840 -0.202 0.000 0.747 146 L CB -0.549 41.440 42.059 -0.116 0.000 0.896 146 L HN 0.292 nan 8.230 nan 0.000 0.432 147 M N -0.879 118.641 119.600 -0.133 0.000 2.159 147 M HA -0.149 4.328 4.480 -0.005 0.000 0.263 147 M C 2.340 178.593 176.300 -0.078 0.000 1.063 147 M CA 1.780 57.027 55.300 -0.088 0.000 1.110 147 M CB -1.277 31.285 32.600 -0.063 0.000 1.374 147 M HN 0.263 nan 8.290 nan 0.000 0.411 148 T N 1.516 116.003 114.554 -0.113 0.000 2.737 148 T HA -0.123 4.225 4.350 -0.005 0.000 0.265 148 T C 1.852 176.526 174.700 -0.042 0.000 1.038 148 T CA 1.123 63.191 62.100 -0.053 0.000 1.144 148 T CB -0.414 68.402 68.868 -0.087 0.000 0.866 148 T HN 0.235 nan 8.240 nan 0.000 0.434 149 L N 1.452 122.483 121.223 -0.320 0.000 2.012 149 L HA -0.054 4.283 4.340 -0.005 0.000 0.210 149 L C 2.431 179.322 176.870 0.036 0.000 1.073 149 L CA 1.988 56.664 54.840 -0.273 0.000 0.748 149 L CB -0.651 41.098 42.059 -0.516 0.000 0.891 149 L HN 0.271 nan 8.230 nan 0.000 0.431 150 E N -0.894 119.319 120.200 0.021 0.000 2.110 150 E HA -0.246 4.101 4.350 -0.005 0.000 0.193 150 E C 1.629 178.316 176.600 0.144 0.000 0.988 150 E CA 1.357 57.823 56.400 0.110 0.000 0.804 150 E CB -0.057 29.640 29.700 -0.006 0.000 0.745 150 E HN 0.537 nan 8.360 nan 0.000 0.458 151 D N -0.510 119.938 120.400 0.079 0.000 2.263 151 D HA -0.128 4.509 4.640 -0.005 0.000 0.208 151 D C 0.972 177.246 176.300 -0.044 0.000 0.971 151 D CA 0.963 54.971 54.000 0.014 0.000 0.867 151 D CB -0.142 40.637 40.800 -0.034 0.000 0.929 151 D HN 0.381 nan 8.370 nan 0.000 0.492 152 H N -1.778 117.305 119.070 0.020 0.000 2.539 152 H HA 0.135 4.688 4.556 -0.005 0.000 0.267 152 H C -0.304 175.035 175.328 0.018 0.000 0.982 152 H CA 0.001 56.047 56.048 -0.003 0.000 1.146 152 H CB -0.063 29.654 29.762 -0.076 0.000 1.382 152 H HN 0.112 nan 8.280 nan 0.000 0.577 153 Y N 0.625 121.021 120.300 0.160 0.000 2.310 153 Y HA 0.143 4.690 4.550 -0.005 0.000 0.326 153 Y C 0.561 176.604 175.900 0.239 0.000 1.151 153 Y CA -0.476 57.729 58.100 0.176 0.000 1.195 153 Y CB 0.601 39.100 38.460 0.065 0.000 1.210 153 Y HN 0.238 nan 8.280 nan 0.000 0.483 154 H N 2.053 121.234 119.070 0.185 0.000 2.742 154 H HA 0.241 4.794 4.556 -0.005 0.000 0.302 154 H C 0.365 175.754 175.328 0.102 0.000 1.069 154 H CA -0.098 56.018 56.048 0.113 0.000 1.446 154 H CB 1.407 31.236 29.762 0.112 0.000 1.462 154 H HN 0.955 nan 8.280 nan 0.000 0.499 155 A N 3.192 126.106 122.820 0.158 0.000 2.119 155 A HA -0.159 4.158 4.320 -0.005 0.000 0.217 155 A C 1.505 179.142 177.584 0.088 0.000 1.153 155 A CA 1.228 53.323 52.037 0.096 0.000 0.692 155 A CB -0.107 18.921 19.000 0.046 0.000 0.799 155 A HN 0.798 nan 8.150 nan 0.000 0.458 156 D N -0.840 119.626 120.400 0.110 0.000 2.340 156 D HA 0.136 4.773 4.640 -0.005 0.000 0.217 156 D C -0.090 176.276 176.300 0.110 0.000 1.081 156 D CA -0.062 53.992 54.000 0.090 0.000 0.842 156 D CB -0.337 40.507 40.800 0.073 0.000 0.934 156 D HN 0.088 nan 8.370 nan 0.000 0.511 157 V N 1.314 121.312 119.914 0.140 0.000 2.383 157 V HA 0.461 4.578 4.120 -0.005 0.000 0.275 157 V C 1.427 177.569 176.094 0.081 0.000 1.036 157 V CA -0.253 62.116 62.300 0.115 0.000 0.889 157 V CB 1.088 32.989 31.823 0.130 0.000 0.985 157 V HN 0.222 nan 8.190 nan 0.000 0.459 158 A N 4.083 126.935 122.820 0.054 0.000 1.969 158 A HA -0.131 4.186 4.320 -0.005 0.000 0.218 158 A C 1.736 179.358 177.584 0.064 0.000 1.169 158 A CA 1.661 53.720 52.037 0.038 0.000 0.635 158 A CB -0.244 18.759 19.000 0.005 0.000 0.810 158 A HN 0.914 nan 8.150 nan 0.000 0.445 159 Y N -1.199 119.035 120.300 -0.110 0.000 2.569 159 Y HA 0.218 4.764 4.550 -0.005 0.000 0.278 159 Y C 0.775 176.506 175.900 -0.282 0.000 1.130 159 Y CA 0.381 58.364 58.100 -0.194 0.000 1.280 159 Y CB 0.279 38.471 38.460 -0.447 0.000 1.379 159 Y HN 0.344 nan 8.280 nan 0.000 0.508 160 H N 2.205 121.265 119.070 -0.016 0.000 2.970 160 H HA 0.176 4.729 4.556 -0.005 0.000 0.226 160 H C -0.760 174.593 175.328 0.042 0.000 1.909 160 H CA -0.124 55.847 56.048 -0.129 0.000 1.388 160 H CB -0.840 28.616 29.762 -0.511 0.000 1.773 160 H HN 0.412 nan 8.280 nan 0.000 0.559 161 N N -0.768 117.992 118.700 0.100 0.000 3.201 161 N HA 0.032 4.769 4.740 -0.005 0.000 0.344 161 N C 0.989 176.381 175.510 -0.197 0.000 1.465 161 N CA -0.955 52.173 53.050 0.130 0.000 0.731 161 N CB 0.282 38.822 38.487 0.088 0.000 1.677 161 N HN 0.127 nan 8.380 nan 0.000 0.631 162 N N 0.171 118.710 118.700 -0.267 0.000 2.289 162 N HA -0.128 4.609 4.740 -0.005 0.000 0.184 162 N C 1.217 176.522 175.510 -0.342 0.000 1.016 162 N CA 1.204 53.947 53.050 -0.512 0.000 0.872 162 N CB -0.504 37.843 38.487 -0.233 0.000 0.973 162 N HN 0.672 nan 8.380 nan 0.000 0.433 163 I N 0.471 120.940 120.570 -0.169 0.000 2.252 163 I HA -0.229 3.938 4.170 -0.005 0.000 0.245 163 I C 2.645 178.732 176.117 -0.051 0.000 1.102 163 I CA 1.447 62.687 61.300 -0.101 0.000 1.385 163 I CB -0.600 37.367 38.000 -0.054 0.000 1.064 163 I HN 0.168 nan 8.210 nan 0.000 0.414 164 H N 1.575 120.534 119.070 -0.186 0.000 2.353 164 H HA -0.119 4.434 4.556 -0.005 0.000 0.300 164 H C 2.159 177.298 175.328 -0.315 0.000 1.090 164 H CA 1.736 57.529 56.048 -0.425 0.000 1.327 164 H CB -0.045 29.350 29.762 -0.611 0.000 1.383 164 H HN 0.279 nan 8.280 nan 0.000 0.508 165 A N 0.968 123.504 122.820 -0.472 0.000 1.877 165 A HA -0.075 4.242 4.320 -0.005 0.000 0.216 165 A C 2.669 180.054 177.584 -0.333 0.000 1.186 165 A CA 1.914 53.679 52.037 -0.454 0.000 0.620 165 A CB -1.454 17.084 19.000 -0.770 0.000 0.822 165 A HN 0.635 nan 8.150 nan 0.000 0.443 166 A N -0.101 122.535 122.820 -0.307 0.000 1.908 166 A HA -0.221 4.096 4.320 -0.005 0.000 0.218 166 A C 1.857 179.315 177.584 -0.210 0.000 1.181 166 A CA 2.283 54.191 52.037 -0.215 0.000 0.627 166 A CB -0.731 18.156 19.000 -0.188 0.000 0.818 166 A HN 0.559 nan 8.150 nan 0.000 0.445 167 D N -0.501 119.745 120.400 -0.257 0.000 2.097 167 D HA -0.119 4.518 4.640 -0.005 0.000 0.195 167 D C 1.792 177.901 176.300 -0.319 0.000 0.989 167 D CA 1.615 55.449 54.000 -0.278 0.000 0.827 167 D CB -0.132 40.483 40.800 -0.308 0.000 0.966 167 D HN 0.150 nan 8.370 nan 0.000 0.456 168 V N -0.167 119.510 119.914 -0.394 0.000 2.358 168 V HA -0.185 3.932 4.120 -0.005 0.000 0.246 168 V C 2.667 178.639 176.094 -0.203 0.000 1.047 168 V CA 1.160 63.252 62.300 -0.347 0.000 1.035 168 V CB -0.361 31.177 31.823 -0.475 0.000 0.658 168 V HN 0.140 nan 8.190 nan 0.000 0.452 169 V N -0.110 119.712 119.914 -0.154 0.000 2.255 169 V HA -0.323 3.794 4.120 -0.005 0.000 0.247 169 V C 2.543 178.633 176.094 -0.006 0.000 1.051 169 V CA 2.436 64.703 62.300 -0.056 0.000 1.018 169 V CB -0.638 31.163 31.823 -0.037 0.000 0.641 169 V HN 0.570 nan 8.190 nan 0.000 0.445 170 Q N -0.361 119.411 119.800 -0.046 0.000 2.167 170 Q HA -0.148 4.189 4.340 -0.005 0.000 0.202 170 Q C 2.378 178.415 176.000 0.061 0.000 0.970 170 Q CA 1.935 57.746 55.803 0.014 0.000 0.855 170 Q CB -0.072 28.633 28.738 -0.054 0.000 0.911 170 Q HN 0.670 nan 8.270 nan 0.000 0.438 171 S N 0.034 115.700 115.700 -0.057 0.000 2.368 171 S HA -0.098 4.369 4.470 -0.005 0.000 0.224 171 S C 1.978 176.686 174.600 0.181 0.000 1.029 171 S CA 1.612 59.804 58.200 -0.013 0.000 0.988 171 S CB -0.393 62.683 63.200 -0.207 0.000 0.838 171 S HN 0.450 nan 8.310 nan 0.000 0.462 172 T N 0.833 115.428 114.554 0.069 0.000 2.720 172 T HA -0.175 4.172 4.350 -0.005 0.000 0.268 172 T C 1.730 176.498 174.700 0.114 0.000 1.037 172 T CA 1.874 64.007 62.100 0.055 0.000 1.144 172 T CB -0.492 68.373 68.868 -0.005 0.000 0.864 172 T HN 0.637 nan 8.240 nan 0.000 0.444 173 H N 0.848 119.954 119.070 0.059 0.000 2.352 173 H HA -0.040 4.513 4.556 -0.004 0.000 0.299 173 H C 1.966 177.362 175.328 0.114 0.000 1.097 173 H CA 1.574 57.666 56.048 0.073 0.000 1.311 173 H CB -0.553 29.245 29.762 0.060 0.000 1.377 173 H HN 0.152 nan 8.280 nan 0.000 0.504 174 V N 0.680 120.620 119.914 0.042 0.000 2.358 174 V HA -0.217 3.900 4.120 -0.005 0.000 0.246 174 V C 2.706 178.849 176.094 0.083 0.000 1.047 174 V CA 1.745 64.079 62.300 0.056 0.000 1.035 174 V CB -0.604 31.426 31.823 0.345 0.000 0.658 174 V HN 0.419 nan 8.190 nan 0.000 0.452 175 L N -0.713 120.607 121.223 0.162 0.000 2.131 175 L HA -0.174 4.163 4.340 -0.005 0.000 0.210 175 L C 2.347 179.320 176.870 0.172 0.000 1.092 175 L CA 1.342 56.279 54.840 0.162 0.000 0.759 175 L CB -0.517 41.596 42.059 0.089 0.000 0.903 175 L HN 0.305 nan 8.230 nan 0.000 0.435 176 L N -0.965 120.318 121.223 0.100 0.000 2.275 176 L HA -0.138 4.199 4.340 -0.005 0.000 0.215 176 L C 2.145 179.071 176.870 0.092 0.000 1.119 176 L CA 0.742 55.652 54.840 0.116 0.000 0.790 176 L CB -0.233 41.867 42.059 0.067 0.000 0.919 176 L HN 0.163 nan 8.230 nan 0.000 0.443 177 S N -1.488 114.219 115.700 0.012 0.000 2.593 177 S HA 0.025 4.492 4.470 -0.005 0.000 0.217 177 S C 0.745 175.359 174.600 0.024 0.000 0.966 177 S CA -0.099 58.097 58.200 -0.007 0.000 0.914 177 S CB -0.206 62.943 63.200 -0.086 0.000 0.776 177 S HN 0.318 nan 8.310 nan 0.000 0.523 178 T N 4.375 118.968 114.554 0.065 0.000 2.908 178 T HA 0.043 4.390 4.350 -0.005 0.000 0.301 178 T C -1.566 173.149 174.700 0.023 0.000 1.019 178 T CA -0.708 61.425 62.100 0.056 0.000 1.152 178 T CB 0.595 69.533 68.868 0.117 0.000 0.966 178 T HN 0.073 nan 8.240 nan 0.000 0.540 179 P HA -0.127 nan 4.420 nan 0.000 0.216 179 P C 1.364 178.648 177.300 -0.027 0.000 1.150 179 P CA 0.926 64.017 63.100 -0.014 0.000 0.843 179 P CB 0.015 31.702 31.700 -0.022 0.000 0.787 180 A N -1.193 121.602 122.820 -0.041 0.000 2.121 180 A HA -0.069 4.248 4.320 -0.005 0.000 0.218 180 A C 1.765 179.305 177.584 -0.074 0.000 1.154 180 A CA 1.068 53.064 52.037 -0.069 0.000 0.679 180 A CB -1.221 17.716 19.000 -0.105 0.000 0.795 180 A HN 0.193 nan 8.150 nan 0.000 0.458 181 L N -0.513 120.690 121.223 -0.032 0.000 2.769 181 L HA 0.185 4.522 4.340 -0.005 0.000 0.240 181 L C 0.558 177.416 176.870 -0.020 0.000 1.163 181 L CA -0.288 54.538 54.840 -0.023 0.000 0.962 181 L CB 0.006 42.138 42.059 0.121 0.000 1.258 181 L HN 0.383 nan 8.230 nan 0.000 0.513 182 E N 1.670 121.856 120.200 -0.024 0.000 2.493 182 E HA 0.114 4.461 4.350 -0.005 0.000 0.255 182 E C 1.111 177.690 176.600 -0.035 0.000 0.999 182 E CA 0.705 57.096 56.400 -0.015 0.000 0.934 182 E CB 0.465 30.155 29.700 -0.017 0.000 0.940 182 E HN 0.332 nan 8.360 nan 0.000 0.473 183 A N 2.936 125.747 122.820 -0.014 0.000 2.861 183 A HA -0.234 4.083 4.320 -0.005 0.000 0.261 183 A C 1.097 178.635 177.584 -0.075 0.000 1.351 183 A CA 1.054 53.077 52.037 -0.023 0.000 0.904 183 A CB -2.075 16.910 19.000 -0.024 0.000 1.076 183 A HN 0.490 nan 8.150 nan 0.000 0.729 184 V N -1.729 118.093 119.914 -0.154 0.000 2.346 184 V HA 0.062 4.179 4.120 -0.005 0.000 0.244 184 V C 1.259 177.095 176.094 -0.429 0.000 1.037 184 V CA 1.901 63.981 62.300 -0.367 0.000 1.029 184 V CB -0.406 31.056 31.823 -0.602 0.000 0.663 184 V HN 0.536 nan 8.190 nan 0.000 0.454 185 F N 0.879 120.845 119.950 0.026 0.000 2.399 185 F HA 0.455 4.980 4.527 -0.004 0.000 0.334 185 F C 1.042 176.869 175.800 0.046 0.000 1.097 185 F CA -0.958 57.066 58.000 0.039 0.000 1.076 185 F CB 0.624 39.652 39.000 0.047 0.000 1.162 185 F HN 0.005 nan 8.300 nan 0.000 0.495 186 T N -1.981 112.725 114.554 0.253 0.000 2.766 186 T HA 0.092 4.439 4.350 -0.005 0.000 0.295 186 T C 0.804 175.621 174.700 0.195 0.000 1.024 186 T CA -0.718 61.487 62.100 0.175 0.000 1.018 186 T CB 0.727 69.689 68.868 0.156 0.000 1.002 186 T HN 0.506 nan 8.240 nan 0.000 0.532 187 D N -0.109 120.401 120.400 0.182 0.000 2.178 187 D HA -0.074 4.563 4.640 -0.005 0.000 0.201 187 D C 1.881 178.408 176.300 0.379 0.000 0.980 187 D CA 0.686 54.837 54.000 0.251 0.000 0.842 187 D CB -0.232 40.668 40.800 0.167 0.000 0.948 187 D HN 0.387 nan 8.370 nan 0.000 0.472 188 L N 1.197 122.639 121.223 0.365 0.000 2.093 188 L HA -0.111 4.226 4.340 -0.005 0.000 0.208 188 L C 1.982 178.885 176.870 0.056 0.000 1.085 188 L CA 1.633 56.581 54.840 0.180 0.000 0.755 188 L CB -0.255 41.896 42.059 0.154 0.000 0.904 188 L HN -0.090 nan 8.230 nan 0.000 0.435 189 E N -0.596 119.671 120.200 0.110 0.000 2.106 189 E HA -0.201 4.146 4.350 -0.005 0.000 0.192 189 E C 2.252 178.848 176.600 -0.006 0.000 0.984 189 E CA 1.434 57.873 56.400 0.064 0.000 0.806 189 E CB -0.137 29.658 29.700 0.159 0.000 0.750 189 E HN 0.526 nan 8.360 nan 0.000 0.458 190 I N 0.612 121.214 120.570 0.052 0.000 2.226 190 I HA -0.250 3.917 4.170 -0.005 0.000 0.245 190 I C 2.347 178.468 176.117 0.007 0.000 1.100 190 I CA 0.512 61.830 61.300 0.029 0.000 1.374 190 I CB -0.083 37.970 38.000 0.089 0.000 1.057 190 I HN 0.149 nan 8.210 nan 0.000 0.413 191 L N 1.044 122.261 121.223 -0.009 0.000 2.042 191 L HA -0.178 4.159 4.340 -0.005 0.000 0.210 191 L C 2.530 179.420 176.870 0.035 0.000 1.076 191 L CA 2.182 56.982 54.840 -0.067 0.000 0.749 191 L CB -0.794 41.099 42.059 -0.277 0.000 0.893 191 L HN 0.203 nan 8.230 nan 0.000 0.432 192 A N -0.562 122.256 122.820 -0.005 0.000 1.877 192 A HA -0.101 4.216 4.320 -0.005 0.000 0.216 192 A C 2.450 180.094 177.584 0.101 0.000 1.186 192 A CA 1.893 53.961 52.037 0.052 0.000 0.620 192 A CB -1.216 17.791 19.000 0.013 0.000 0.822 192 A HN 0.570 nan 8.150 nan 0.000 0.443 193 A N -0.223 122.610 122.820 0.022 0.000 1.902 193 A HA -0.052 4.265 4.320 -0.005 0.000 0.217 193 A C 2.132 179.744 177.584 0.048 0.000 1.181 193 A CA 1.518 53.551 52.037 -0.008 0.000 0.623 193 A CB -0.573 18.364 19.000 -0.104 0.000 0.818 193 A HN 0.502 nan 8.150 nan 0.000 0.443 194 I N -2.100 118.529 120.570 0.098 0.000 2.202 194 I HA -0.187 3.980 4.170 -0.005 0.000 0.242 194 I C 2.342 178.601 176.117 0.237 0.000 1.091 194 I CA 1.445 62.840 61.300 0.158 0.000 1.368 194 I CB -0.351 37.754 38.000 0.175 0.000 1.058 194 I HN 0.422 nan 8.210 nan 0.000 0.410 195 F N 1.905 121.956 119.950 0.167 0.000 2.134 195 F HA -0.232 4.291 4.527 -0.005 0.000 0.299 195 F C 2.471 178.334 175.800 0.106 0.000 1.097 195 F CA 1.404 59.517 58.000 0.189 0.000 1.264 195 F CB -0.335 38.818 39.000 0.254 0.000 1.001 195 F HN 0.003 nan 8.300 nan 0.000 0.479 196 A N -0.575 122.310 122.820 0.109 0.000 1.908 196 A HA -0.183 4.134 4.320 -0.005 0.000 0.218 196 A C 2.372 179.944 177.584 -0.020 0.000 1.181 196 A CA 2.091 54.133 52.037 0.008 0.000 0.627 196 A CB -1.294 17.749 19.000 0.071 0.000 0.818 196 A HN 0.430 nan 8.150 nan 0.000 0.445 197 S N -0.186 115.506 115.700 -0.013 0.000 2.368 197 S HA -0.054 4.414 4.470 -0.005 0.000 0.225 197 S C 2.296 176.930 174.600 0.056 0.000 1.030 197 S CA 1.197 59.373 58.200 -0.040 0.000 0.999 197 S CB -0.471 62.688 63.200 -0.069 0.000 0.844 197 S HN 0.808 nan 8.310 nan 0.000 0.459 198 A N 1.808 124.618 122.820 -0.016 0.000 1.902 198 A HA -0.045 4.272 4.320 -0.005 0.000 0.217 198 A C 2.081 179.656 177.584 -0.015 0.000 1.181 198 A CA 1.537 53.551 52.037 -0.038 0.000 0.623 198 A CB -0.714 18.255 19.000 -0.052 0.000 0.818 198 A HN 0.689 nan 8.150 nan 0.000 0.443 199 I N -2.955 117.516 120.570 -0.165 0.000 3.793 199 I HA 0.026 4.193 4.170 -0.005 0.000 0.315 199 I C 1.946 178.011 176.117 -0.086 0.000 1.275 199 I CA 0.829 62.024 61.300 -0.175 0.000 1.214 199 I CB -0.552 37.175 38.000 -0.454 0.000 1.018 199 I HN 0.506 nan 8.210 nan 0.000 0.439 200 H N 0.675 119.704 119.070 -0.069 0.000 2.489 200 H HA -0.104 4.449 4.556 -0.004 0.000 0.293 200 H C 0.129 175.345 175.328 -0.187 0.000 1.066 200 H CA 1.446 57.466 56.048 -0.047 0.000 1.305 200 H CB -0.160 29.598 29.762 -0.006 0.000 1.386 200 H HN 0.411 nan 8.280 nan 0.000 0.551 201 D N 1.036 120.939 120.400 -0.828 0.000 2.563 201 D HA 0.119 4.756 4.640 -0.005 0.000 0.237 201 D C -0.087 175.712 176.300 -0.835 0.000 1.282 201 D CA -0.284 53.074 54.000 -1.070 0.000 0.816 201 D CB 0.889 41.466 40.800 -0.372 0.000 1.066 201 D HN 0.111 nan 8.370 nan 0.000 0.501 202 V N 1.403 120.832 119.914 -0.809 0.000 2.763 202 V HA -0.027 4.090 4.120 -0.005 0.000 0.306 202 V C 0.732 176.597 176.094 -0.381 0.000 1.059 202 V CA 0.799 62.441 62.300 -1.098 0.000 1.138 202 V CB 0.804 32.191 31.823 -0.728 0.000 0.940 202 V HN 0.357 nan 8.190 nan 0.000 0.489 203 D N 2.872 123.085 120.400 -0.313 0.000 2.945 203 D HA -0.219 4.418 4.640 -0.005 0.000 0.225 203 D C 0.139 176.443 176.300 0.006 0.000 1.158 203 D CA 1.215 55.255 54.000 0.066 0.000 0.805 203 D CB -1.486 39.449 40.800 0.226 0.000 1.098 203 D HN 0.866 nan 8.370 nan 0.000 0.426 204 H N 0.037 119.005 119.070 -0.170 0.000 2.929 204 H HA 0.136 4.689 4.556 -0.005 0.000 0.317 204 H C -1.474 173.632 175.328 -0.370 0.000 1.031 204 H CA -0.407 55.593 56.048 -0.080 0.000 1.466 204 H CB 1.228 30.964 29.762 -0.044 0.000 1.482 204 H HN 0.149 nan 8.280 nan 0.000 0.561 205 P HA 0.091 nan 4.420 nan 0.000 0.249 205 P C 0.620 178.008 177.300 0.148 0.000 1.229 205 P CA 1.066 64.184 63.100 0.031 0.000 0.788 205 P CB 0.565 32.303 31.700 0.064 0.000 1.072 206 G N -0.151 108.848 108.800 0.332 0.000 2.141 206 G HA2 -0.160 3.797 3.960 -0.005 0.000 0.242 206 G HA3 -0.160 3.797 3.960 -0.005 0.000 0.242 206 G C 0.024 174.994 174.900 0.116 0.000 0.982 206 G CA 0.087 45.287 45.100 0.167 0.000 0.662 206 G HN 0.561 nan 8.290 nan 0.000 0.527 207 V N -1.990 118.005 119.914 0.134 0.000 3.040 207 V HA 0.960 5.077 4.120 -0.005 0.000 0.312 207 V C 0.529 176.697 176.094 0.123 0.000 1.115 207 V CA -0.127 62.158 62.300 -0.025 0.000 0.998 207 V CB 1.592 33.189 31.823 -0.378 0.000 1.042 207 V HN 1.413 nan 8.190 nan 0.000 0.433 208 S N 1.566 117.330 115.700 0.106 0.000 2.645 208 S HA 0.300 4.767 4.470 -0.005 0.000 0.266 208 S C 0.768 175.442 174.600 0.123 0.000 1.258 208 S CA -0.156 58.119 58.200 0.124 0.000 0.990 208 S CB 0.685 63.935 63.200 0.084 0.000 0.967 208 S HN 0.807 nan 8.310 nan 0.000 0.556 209 N N 0.861 119.604 118.700 0.072 0.000 2.069 209 N HA -0.158 4.579 4.740 -0.005 0.000 0.191 209 N C 1.737 177.288 175.510 0.069 0.000 1.031 209 N CA 1.660 54.738 53.050 0.047 0.000 0.852 209 N CB -0.780 37.723 38.487 0.027 0.000 1.018 209 N HN 0.783 nan 8.380 nan 0.000 0.423 210 Q N -0.018 119.826 119.800 0.074 0.000 2.124 210 Q HA -0.037 4.300 4.340 -0.005 0.000 0.202 210 Q C 1.839 177.890 176.000 0.085 0.000 0.977 210 Q CA 1.083 56.922 55.803 0.061 0.000 0.850 210 Q CB -0.498 28.267 28.738 0.045 0.000 0.901 210 Q HN 0.406 nan 8.270 nan 0.000 0.429 211 F N -0.242 119.704 119.950 -0.005 0.000 2.102 211 F HA -0.145 4.379 4.527 -0.005 0.000 0.298 211 F C 1.491 177.292 175.800 0.001 0.000 1.105 211 F CA 1.308 59.309 58.000 0.001 0.000 1.239 211 F CB -0.106 38.902 39.000 0.013 0.000 0.991 211 F HN 0.089 nan 8.300 nan 0.000 0.474 212 L N -0.151 121.185 121.223 0.188 0.000 2.083 212 L HA -0.227 4.110 4.340 -0.005 0.000 0.209 212 L C 2.401 179.253 176.870 -0.031 0.000 1.083 212 L CA 1.269 56.154 54.840 0.076 0.000 0.752 212 L CB -0.632 41.479 42.059 0.086 0.000 0.899 212 L HN 0.211 nan 8.230 nan 0.000 0.433 213 I N -0.219 120.338 120.570 -0.022 0.000 2.233 213 I HA -0.240 3.927 4.170 -0.005 0.000 0.243 213 I C 2.052 178.121 176.117 -0.079 0.000 1.093 213 I CA 1.012 62.290 61.300 -0.035 0.000 1.380 213 I CB -0.323 37.670 38.000 -0.012 0.000 1.067 213 I HN 0.296 nan 8.210 nan 0.000 0.413 214 N N 0.282 118.911 118.700 -0.118 0.000 2.309 214 N HA -0.112 4.625 4.740 -0.005 0.000 0.182 214 N C 1.618 177.000 175.510 -0.214 0.000 1.018 214 N CA 1.728 54.688 53.050 -0.151 0.000 0.876 214 N CB -0.438 37.956 38.487 -0.155 0.000 0.972 214 N HN 0.443 nan 8.380 nan 0.000 0.434 215 T N -2.297 112.073 114.554 -0.307 0.000 3.122 215 T HA 0.130 4.477 4.350 -0.005 0.000 0.250 215 T C 0.151 174.755 174.700 -0.159 0.000 1.067 215 T CA -0.463 61.456 62.100 -0.301 0.000 0.966 215 T CB -0.136 68.428 68.868 -0.507 0.000 1.002 215 T HN -0.019 nan 8.240 nan 0.000 0.542 216 N N 2.152 120.782 118.700 -0.117 0.000 2.725 216 N HA -0.156 4.581 4.740 -0.005 0.000 0.251 216 N C 0.066 175.542 175.510 -0.056 0.000 1.031 216 N CA 1.079 54.087 53.050 -0.071 0.000 0.720 216 N CB -1.937 36.514 38.487 -0.059 0.000 0.930 216 N HN 0.915 nan 8.380 nan 0.000 0.543 217 S N -1.369 114.299 115.700 -0.054 0.000 2.593 217 S HA 0.242 4.709 4.470 -0.005 0.000 0.269 217 S C 1.336 175.919 174.600 -0.028 0.000 1.334 217 S CA -0.396 57.786 58.200 -0.029 0.000 1.015 217 S CB 1.936 65.132 63.200 -0.007 0.000 0.912 217 S HN 0.212 nan 8.310 nan 0.000 0.541 218 E N 0.931 121.114 120.200 -0.028 0.000 2.110 218 E HA -0.054 4.293 4.350 -0.005 0.000 0.193 218 E C 1.633 178.199 176.600 -0.056 0.000 0.988 218 E CA 1.244 57.619 56.400 -0.042 0.000 0.804 218 E CB -0.482 29.195 29.700 -0.039 0.000 0.745 218 E HN 0.752 nan 8.360 nan 0.000 0.458 219 L N -0.613 120.583 121.223 -0.044 0.000 2.056 219 L HA -0.139 4.198 4.340 -0.005 0.000 0.207 219 L C 2.312 179.213 176.870 0.053 0.000 1.078 219 L CA 1.187 56.019 54.840 -0.014 0.000 0.749 219 L CB -0.392 41.640 42.059 -0.045 0.000 0.901 219 L HN 0.183 nan 8.230 nan 0.000 0.433 220 A N -0.569 122.265 122.820 0.024 0.000 1.968 220 A HA -0.169 4.148 4.320 -0.005 0.000 0.217 220 A C 2.127 179.719 177.584 0.013 0.000 1.169 220 A CA 1.121 53.180 52.037 0.037 0.000 0.638 220 A CB -0.471 18.535 19.000 0.010 0.000 0.812 220 A HN 0.316 nan 8.150 nan 0.000 0.446 221 L N -0.700 120.509 121.223 -0.024 0.000 2.056 221 L HA -0.060 4.277 4.340 -0.005 0.000 0.207 221 L C 2.437 179.254 176.870 -0.088 0.000 1.078 221 L CA 2.377 57.190 54.840 -0.046 0.000 0.749 221 L CB -0.456 41.573 42.059 -0.051 0.000 0.901 221 L HN 0.530 nan 8.230 nan 0.000 0.433 222 M N -1.975 117.529 119.600 -0.159 0.000 2.132 222 M HA -0.231 4.246 4.480 -0.005 0.000 0.263 222 M C 0.969 177.016 176.300 -0.422 0.000 1.065 222 M CA 1.792 56.880 55.300 -0.354 0.000 1.122 222 M CB -0.059 32.206 32.600 -0.559 0.000 1.365 222 M HN 0.271 nan 8.290 nan 0.000 0.411 223 Y N 0.703 120.994 120.300 -0.014 0.000 2.555 223 Y HA 0.277 4.824 4.550 -0.005 0.000 0.259 223 Y C 0.329 176.225 175.900 -0.008 0.000 1.179 223 Y CA -0.625 57.470 58.100 -0.008 0.000 1.230 223 Y CB -0.256 38.197 38.460 -0.011 0.000 1.146 223 Y HN 0.351 nan 8.280 nan 0.000 0.526 224 N N 1.349 120.098 118.700 0.081 0.000 2.727 224 N HA -0.244 4.493 4.740 -0.005 0.000 0.249 224 N C -0.596 174.948 175.510 0.056 0.000 1.048 224 N CA 1.404 54.485 53.050 0.051 0.000 0.714 224 N CB -1.081 37.432 38.487 0.043 0.000 0.959 224 N HN 0.483 nan 8.380 nan 0.000 0.544 225 D N -2.611 117.826 120.400 0.062 0.000 3.059 225 D HA -0.174 4.463 4.640 -0.005 0.000 0.213 225 D C -0.088 176.237 176.300 0.042 0.000 1.144 225 D CA 1.815 55.842 54.000 0.044 0.000 0.975 225 D CB -1.588 39.226 40.800 0.023 0.000 1.125 225 D HN 0.755 nan 8.370 nan 0.000 0.412 226 S N -1.462 114.271 115.700 0.055 0.000 2.478 226 S HA 0.560 5.027 4.470 -0.005 0.000 0.312 226 S C 0.407 175.011 174.600 0.006 0.000 1.094 226 S CA -0.002 58.218 58.200 0.033 0.000 1.081 226 S CB 2.363 65.584 63.200 0.035 0.000 1.007 226 S HN 0.216 nan 8.310 nan 0.000 0.475 227 S N 1.637 117.329 115.700 -0.013 0.000 3.477 227 S HA -0.138 4.329 4.470 -0.005 0.000 0.371 227 S C 1.179 175.697 174.600 -0.136 0.000 0.965 227 S CA 0.550 58.718 58.200 -0.052 0.000 1.239 227 S CB -2.045 61.126 63.200 -0.048 0.000 0.918 227 S HN 0.790 nan 8.310 nan 0.000 0.498 228 V N 0.592 120.449 119.914 -0.095 0.000 2.233 228 V HA -0.252 3.865 4.120 -0.005 0.000 0.247 228 V C 2.266 178.201 176.094 -0.265 0.000 1.050 228 V CA 2.495 64.728 62.300 -0.113 0.000 1.010 228 V CB -0.486 31.337 31.823 -0.001 0.000 0.637 228 V HN 0.683 nan 8.190 nan 0.000 0.444 229 L N -0.497 120.567 121.223 -0.264 0.000 2.046 229 L HA -0.191 4.146 4.340 -0.005 0.000 0.208 229 L C 2.598 179.029 176.870 -0.733 0.000 1.077 229 L CA 1.562 56.102 54.840 -0.500 0.000 0.747 229 L CB -0.570 41.233 42.059 -0.427 0.000 0.896 229 L HN 0.324 nan 8.230 nan 0.000 0.432 230 E N -0.204 119.790 120.200 -0.343 0.000 2.106 230 E HA -0.154 4.193 4.350 -0.005 0.000 0.192 230 E C 1.990 178.470 176.600 -0.200 0.000 0.984 230 E CA 0.745 57.064 56.400 -0.135 0.000 0.806 230 E CB -0.198 29.510 29.700 0.014 0.000 0.750 230 E HN 0.345 nan 8.360 nan 0.000 0.458 231 N N 0.033 118.513 118.700 -0.367 0.000 2.120 231 N HA -0.187 4.551 4.740 -0.005 0.000 0.188 231 N C 1.803 177.064 175.510 -0.416 0.000 1.024 231 N CA 1.278 54.035 53.050 -0.488 0.000 0.852 231 N CB -0.263 37.582 38.487 -1.069 0.000 1.003 231 N HN 0.269 nan 8.380 nan 0.000 0.424 232 H N 0.855 119.579 119.070 -0.577 0.000 2.353 232 H HA -0.058 4.495 4.556 -0.005 0.000 0.300 232 H C 1.841 177.091 175.328 -0.130 0.000 1.090 232 H CA 1.763 57.666 56.048 -0.242 0.000 1.327 232 H CB -0.134 29.505 29.762 -0.205 0.000 1.383 232 H HN 0.288 nan 8.280 nan 0.000 0.508 233 H N 0.044 119.001 119.070 -0.188 0.000 2.319 233 H HA -0.124 4.429 4.556 -0.005 0.000 0.299 233 H C 2.648 177.877 175.328 -0.165 0.000 1.092 233 H CA 1.523 57.438 56.048 -0.221 0.000 1.302 233 H CB -0.653 29.028 29.762 -0.135 0.000 1.373 233 H HN 0.352 nan 8.280 nan 0.000 0.497 234 L N 0.158 121.413 121.223 0.053 0.000 2.012 234 L HA -0.175 4.162 4.340 -0.005 0.000 0.210 234 L C 2.892 179.895 176.870 0.221 0.000 1.073 234 L CA 1.147 56.075 54.840 0.148 0.000 0.748 234 L CB -0.551 41.642 42.059 0.222 0.000 0.891 234 L HN 0.238 nan 8.230 nan 0.000 0.431 235 A N -0.520 122.375 122.820 0.125 0.000 1.883 235 A HA -0.171 4.147 4.320 -0.005 0.000 0.217 235 A C 2.311 179.945 177.584 0.083 0.000 1.186 235 A CA 2.026 54.154 52.037 0.153 0.000 0.624 235 A CB -0.890 18.210 19.000 0.166 0.000 0.822 235 A HN 0.212 nan 8.150 nan 0.000 0.444 236 V N -0.163 119.697 119.914 -0.090 0.000 2.358 236 V HA -0.147 3.970 4.120 -0.005 0.000 0.246 236 V C 2.831 178.880 176.094 -0.075 0.000 1.047 236 V CA 1.887 64.107 62.300 -0.135 0.000 1.035 236 V CB -1.488 30.164 31.823 -0.285 0.000 0.658 236 V HN 0.614 nan 8.190 nan 0.000 0.452 237 G N -0.704 108.048 108.800 -0.079 0.000 2.440 237 G HA2 -0.244 3.713 3.960 -0.005 0.000 0.218 237 G HA3 -0.244 3.713 3.960 -0.005 0.000 0.218 237 G C 1.458 176.406 174.900 0.080 0.000 1.154 237 G CA 0.862 45.914 45.100 -0.079 0.000 0.767 237 G HN 0.452 nan 8.290 nan 0.000 0.552 238 F N 0.863 120.940 119.950 0.212 0.000 2.206 238 F HA 0.184 4.708 4.527 -0.005 0.000 0.298 238 F C 2.674 178.567 175.800 0.155 0.000 1.090 238 F CA 1.076 59.213 58.000 0.228 0.000 1.323 238 F CB -0.099 39.001 39.000 0.166 0.000 1.028 238 F HN 0.023 nan 8.300 nan 0.000 0.492 239 K N 0.232 120.792 120.400 0.267 0.000 2.147 239 K HA -0.127 4.190 4.320 -0.005 0.000 0.205 239 K C 1.936 178.614 176.600 0.131 0.000 1.049 239 K CA 1.087 57.470 56.287 0.160 0.000 0.936 239 K CB -0.409 32.149 32.500 0.095 0.000 0.722 239 K HN 0.280 nan 8.250 nan 0.000 0.446 240 L N 0.901 122.200 121.223 0.126 0.000 2.275 240 L HA -0.140 4.197 4.340 -0.005 0.000 0.215 240 L C 1.946 178.983 176.870 0.278 0.000 1.119 240 L CA 0.601 55.517 54.840 0.126 0.000 0.790 240 L CB -0.334 41.724 42.059 -0.001 0.000 0.919 240 L HN 0.185 nan 8.230 nan 0.000 0.443 241 L N -0.664 120.726 121.223 0.279 0.000 2.265 241 L HA -0.201 4.136 4.340 -0.005 0.000 0.215 241 L C 2.297 179.227 176.870 0.100 0.000 1.117 241 L CA 1.012 55.926 54.840 0.124 0.000 0.782 241 L CB -0.374 41.730 42.059 0.075 0.000 0.914 241 L HN 0.393 nan 8.230 nan 0.000 0.441 242 Q N -0.665 119.203 119.800 0.113 0.000 2.425 242 Q HA 0.024 4.361 4.340 -0.005 0.000 0.204 242 Q C 0.256 176.297 176.000 0.070 0.000 0.933 242 Q CA 0.044 55.896 55.803 0.081 0.000 0.939 242 Q CB 0.290 29.075 28.738 0.078 0.000 1.044 242 Q HN 0.419 nan 8.270 nan 0.000 0.513 243 E N 1.725 121.973 120.200 0.081 0.000 2.409 243 E HA -0.007 4.340 4.350 -0.005 0.000 0.257 243 E C -0.305 176.329 176.600 0.058 0.000 1.150 243 E CA 0.016 56.456 56.400 0.067 0.000 0.942 243 E CB 0.438 30.180 29.700 0.069 0.000 0.979 243 E HN 0.158 nan 8.360 nan 0.000 0.447 244 E N 1.468 121.696 120.200 0.045 0.000 2.480 244 E HA -0.159 4.188 4.350 -0.005 0.000 0.258 244 E C -0.042 176.579 176.600 0.034 0.000 0.984 244 E CA 0.164 56.585 56.400 0.034 0.000 0.930 244 E CB 0.044 29.761 29.700 0.027 0.000 0.936 244 E HN 0.415 nan 8.360 nan 0.000 0.466 245 N N 2.926 121.641 118.700 0.026 0.000 2.721 245 N HA -0.219 4.518 4.740 -0.005 0.000 0.249 245 N C -0.772 174.755 175.510 0.029 0.000 1.072 245 N CA 0.931 53.992 53.050 0.019 0.000 0.710 245 N CB -1.444 37.051 38.487 0.013 0.000 0.993 245 N HN 0.470 nan 8.380 nan 0.000 0.547 246 C N -1.180 118.146 119.300 0.043 0.000 3.336 246 C HA 0.256 4.713 4.460 -0.005 0.000 0.291 246 C C 0.600 175.568 174.990 -0.036 0.000 1.363 246 C CA -0.581 58.488 59.018 0.086 0.000 1.737 246 C CB -0.447 27.411 27.740 0.197 0.000 2.274 246 C HN 0.510 nan 8.230 nan 0.000 0.663 247 D N 2.077 122.440 120.400 -0.062 0.000 2.470 247 D HA 0.126 4.763 4.640 -0.005 0.000 0.226 247 D C 1.318 177.487 176.300 -0.220 0.000 1.196 247 D CA -0.161 53.760 54.000 -0.133 0.000 0.979 247 D CB -0.056 40.723 40.800 -0.035 0.000 1.059 247 D HN 0.601 nan 8.370 nan 0.000 0.515 248 I N -0.831 119.451 120.570 -0.480 0.000 2.756 248 I HA -0.050 4.117 4.170 -0.005 0.000 0.262 248 I C 0.468 176.300 176.117 -0.476 0.000 1.225 248 I CA 0.733 61.714 61.300 -0.531 0.000 1.472 248 I CB -0.297 37.257 38.000 -0.745 0.000 1.094 248 I HN 0.026 nan 8.210 nan 0.000 0.454 249 F N 2.149 122.008 119.950 -0.152 0.000 2.641 249 F HA 0.185 4.709 4.527 -0.005 0.000 0.302 249 F C 2.328 178.095 175.800 -0.055 0.000 1.098 249 F CA -0.491 57.431 58.000 -0.129 0.000 1.318 249 F CB -0.679 38.202 39.000 -0.199 0.000 1.035 249 F HN 0.226 nan 8.300 nan 0.000 0.551 250 Q N -0.054 119.791 119.800 0.075 0.000 2.181 250 Q HA -0.201 4.136 4.340 -0.005 0.000 0.205 250 Q C 0.701 176.746 176.000 0.076 0.000 0.980 250 Q CA 1.766 57.606 55.803 0.062 0.000 0.862 250 Q CB -0.404 28.351 28.738 0.029 0.000 0.905 250 Q HN 0.256 nan 8.270 nan 0.000 0.429 251 N N 0.001 118.761 118.700 0.099 0.000 2.230 251 N HA 0.170 4.907 4.740 -0.005 0.000 0.202 251 N C -0.578 175.011 175.510 0.133 0.000 1.119 251 N CA -0.029 53.082 53.050 0.103 0.000 0.851 251 N CB 0.395 38.941 38.487 0.100 0.000 0.990 251 N HN 0.128 nan 8.380 nan 0.000 0.497 252 L N 1.080 122.392 121.223 0.149 0.000 2.436 252 L HA 0.139 4.477 4.340 -0.005 0.000 0.265 252 L C 1.421 178.339 176.870 0.080 0.000 1.168 252 L CA -0.015 54.911 54.840 0.142 0.000 0.815 252 L CB 0.476 42.589 42.059 0.091 0.000 1.109 252 L HN 0.097 nan 8.230 nan 0.000 0.462 253 T N -1.406 113.189 114.554 0.067 0.000 2.813 253 T HA 0.172 4.519 4.350 -0.005 0.000 0.297 253 T C 1.120 175.827 174.700 0.013 0.000 1.036 253 T CA -0.501 61.621 62.100 0.037 0.000 1.044 253 T CB 0.494 69.382 68.868 0.033 0.000 0.993 253 T HN 0.518 nan 8.240 nan 0.000 0.535 254 K N 0.279 120.681 120.400 0.003 0.000 2.063 254 K HA -0.131 4.186 4.320 -0.005 0.000 0.208 254 K C 2.369 178.952 176.600 -0.028 0.000 1.048 254 K CA 1.631 57.910 56.287 -0.013 0.000 0.928 254 K CB -0.163 32.330 32.500 -0.012 0.000 0.713 254 K HN 0.708 nan 8.250 nan 0.000 0.442 255 K N 1.240 121.629 120.400 -0.020 0.000 2.057 255 K HA -0.195 4.122 4.320 -0.005 0.000 0.206 255 K C 2.050 178.628 176.600 -0.036 0.000 1.050 255 K CA 1.459 57.730 56.287 -0.027 0.000 0.935 255 K CB 0.088 32.579 32.500 -0.015 0.000 0.715 255 K HN 0.152 nan 8.250 nan 0.000 0.439 256 Q N 0.072 119.860 119.800 -0.020 0.000 2.084 256 Q HA -0.134 4.203 4.340 -0.005 0.000 0.202 256 Q C 2.234 178.168 176.000 -0.109 0.000 0.978 256 Q CA 1.537 57.321 55.803 -0.031 0.000 0.844 256 Q CB 0.005 28.759 28.738 0.027 0.000 0.898 256 Q HN 0.289 nan 8.270 nan 0.000 0.426 257 R N 0.370 120.804 120.500 -0.110 0.000 2.081 257 R HA -0.160 4.177 4.340 -0.005 0.000 0.235 257 R C 2.310 178.510 176.300 -0.167 0.000 1.131 257 R CA 1.492 57.489 56.100 -0.171 0.000 0.960 257 R CB -0.084 30.156 30.300 -0.101 0.000 0.856 257 R HN 0.328 nan 8.270 nan 0.000 0.436 258 Q N -0.428 119.302 119.800 -0.117 0.000 2.079 258 Q HA -0.140 4.197 4.340 -0.005 0.000 0.200 258 Q C 2.249 178.180 176.000 -0.114 0.000 0.974 258 Q CA 1.693 57.427 55.803 -0.114 0.000 0.840 258 Q CB -0.107 28.577 28.738 -0.089 0.000 0.898 258 Q HN 0.213 nan 8.270 nan 0.000 0.430 259 S N 0.750 116.389 115.700 -0.101 0.000 2.356 259 S HA -0.142 4.325 4.470 -0.005 0.000 0.223 259 S C 1.904 176.463 174.600 -0.070 0.000 1.032 259 S CA 0.921 59.071 58.200 -0.083 0.000 1.005 259 S CB -0.232 62.937 63.200 -0.052 0.000 0.867 259 S HN 0.402 nan 8.310 nan 0.000 0.449 260 L N 1.473 122.617 121.223 -0.132 0.000 2.042 260 L HA -0.067 4.270 4.340 -0.005 0.000 0.210 260 L C 2.662 179.484 176.870 -0.080 0.000 1.076 260 L CA 1.991 56.725 54.840 -0.176 0.000 0.749 260 L CB -0.454 41.341 42.059 -0.439 0.000 0.893 260 L HN 0.319 nan 8.230 nan 0.000 0.432 261 R N -0.010 120.428 120.500 -0.103 0.000 2.083 261 R HA -0.256 4.081 4.340 -0.005 0.000 0.237 261 R C 2.472 178.776 176.300 0.008 0.000 1.137 261 R CA 2.121 58.190 56.100 -0.051 0.000 0.951 261 R CB -0.276 29.863 30.300 -0.267 0.000 0.851 261 R HN 0.367 nan 8.270 nan 0.000 0.434 262 K N 0.150 120.534 120.400 -0.027 0.000 2.026 262 K HA -0.159 4.158 4.320 -0.005 0.000 0.208 262 K C 2.149 178.817 176.600 0.112 0.000 1.048 262 K CA 1.924 58.219 56.287 0.013 0.000 0.929 262 K CB -0.077 32.396 32.500 -0.045 0.000 0.713 262 K HN 0.200 nan 8.250 nan 0.000 0.439 263 M N 0.363 120.045 119.600 0.137 0.000 2.108 263 M HA -0.180 4.297 4.480 -0.005 0.000 0.261 263 M C 2.186 178.580 176.300 0.157 0.000 1.066 263 M CA 1.402 56.812 55.300 0.183 0.000 1.107 263 M CB -0.191 32.502 32.600 0.155 0.000 1.356 263 M HN 0.026 nan 8.290 nan 0.000 0.406 264 V N 0.726 120.758 119.914 0.196 0.000 2.295 264 V HA -0.268 3.849 4.120 -0.005 0.000 0.246 264 V C 2.201 178.446 176.094 0.251 0.000 1.049 264 V CA 1.777 64.233 62.300 0.260 0.000 1.024 264 V CB -0.540 31.545 31.823 0.437 0.000 0.648 264 V HN 0.413 nan 8.190 nan 0.000 0.447 265 I N 0.114 120.844 120.570 0.267 0.000 2.179 265 I HA -0.250 3.917 4.170 -0.005 0.000 0.242 265 I C 2.308 178.505 176.117 0.135 0.000 1.088 265 I CA 1.738 63.160 61.300 0.203 0.000 1.357 265 I CB -0.533 37.548 38.000 0.135 0.000 1.051 265 I HN 0.309 nan 8.210 nan 0.000 0.409 266 D N 0.843 121.318 120.400 0.125 0.000 2.149 266 D HA -0.153 4.484 4.640 -0.005 0.000 0.198 266 D C 2.214 178.555 176.300 0.069 0.000 0.990 266 D CA 1.410 55.469 54.000 0.098 0.000 0.839 266 D CB -0.191 40.684 40.800 0.127 0.000 0.948 266 D HN 0.359 nan 8.370 nan 0.000 0.460 267 I N 0.181 120.796 120.570 0.074 0.000 2.193 267 I HA -0.204 3.963 4.170 -0.005 0.000 0.240 267 I C 2.408 178.561 176.117 0.060 0.000 1.084 267 I CA 0.574 61.901 61.300 0.045 0.000 1.365 267 I CB -0.151 37.870 38.000 0.035 0.000 1.064 267 I HN -0.126 nan 8.210 nan 0.000 0.410 268 V N 1.065 121.036 119.914 0.096 0.000 2.407 268 V HA -0.252 3.865 4.120 -0.005 0.000 0.248 268 V C 2.370 178.529 176.094 0.109 0.000 1.055 268 V CA 1.554 63.928 62.300 0.123 0.000 1.049 268 V CB -0.550 31.361 31.823 0.147 0.000 0.662 268 V HN 0.374 nan 8.190 nan 0.000 0.455 269 L N 0.292 121.563 121.223 0.080 0.000 2.131 269 L HA -0.132 4.205 4.340 -0.005 0.000 0.210 269 L C 2.538 179.429 176.870 0.035 0.000 1.092 269 L CA 1.393 56.263 54.840 0.051 0.000 0.759 269 L CB -0.668 41.414 42.059 0.038 0.000 0.903 269 L HN 0.378 nan 8.230 nan 0.000 0.435 270 A N -0.330 122.503 122.820 0.023 0.000 2.209 270 A HA -0.109 4.208 4.320 -0.005 0.000 0.212 270 A C 2.211 179.769 177.584 -0.043 0.000 1.158 270 A CA 1.440 53.461 52.037 -0.027 0.000 0.742 270 A CB -0.689 18.287 19.000 -0.041 0.000 0.790 270 A HN 0.511 nan 8.150 nan 0.000 0.472 271 T N -2.460 112.127 114.554 0.055 0.000 3.113 271 T HA 0.008 4.355 4.350 -0.005 0.000 0.256 271 T C 0.539 175.337 174.700 0.163 0.000 1.131 271 T CA 0.366 62.554 62.100 0.146 0.000 1.074 271 T CB -0.409 68.603 68.868 0.240 0.000 0.944 271 T HN 0.320 nan 8.240 nan 0.000 0.516 272 D N 1.308 121.768 120.400 0.100 0.000 2.434 272 D HA 0.026 4.663 4.640 -0.005 0.000 0.252 272 D C 1.168 177.525 176.300 0.094 0.000 1.185 272 D CA -0.307 53.750 54.000 0.095 0.000 0.886 272 D CB 0.686 41.516 40.800 0.051 0.000 1.148 272 D HN -0.039 nan 8.370 nan 0.000 0.483 273 M N 2.728 122.412 119.600 0.140 0.000 2.446 273 M HA -0.145 4.332 4.480 -0.005 0.000 0.263 273 M C 1.969 178.354 176.300 0.142 0.000 1.066 273 M CA 0.773 56.175 55.300 0.170 0.000 1.087 273 M CB -1.119 31.587 32.600 0.178 0.000 1.406 273 M HN 0.559 nan 8.290 nan 0.000 0.459 274 S N -0.149 115.608 115.700 0.096 0.000 2.474 274 S HA -0.090 4.377 4.470 -0.005 0.000 0.235 274 S C 1.551 176.190 174.600 0.065 0.000 0.997 274 S CA 0.723 58.969 58.200 0.077 0.000 0.949 274 S CB -0.250 62.982 63.200 0.053 0.000 0.766 274 S HN 0.525 nan 8.310 nan 0.000 0.517 275 K N -0.230 120.197 120.400 0.045 0.000 2.374 275 K HA 0.120 4.437 4.320 -0.005 0.000 0.196 275 K C 1.582 178.165 176.600 -0.028 0.000 1.023 275 K CA 0.449 56.736 56.287 -0.001 0.000 1.103 275 K CB -0.146 32.334 32.500 -0.034 0.000 0.848 275 K HN 0.561 nan 8.250 nan 0.000 0.528 276 H N 1.906 120.939 119.070 -0.062 0.000 2.289 276 H HA -0.095 4.458 4.556 -0.005 0.000 0.296 276 H C 2.003 177.345 175.328 0.023 0.000 1.091 276 H CA 1.918 57.944 56.048 -0.037 0.000 1.274 276 H CB 0.145 29.988 29.762 0.135 0.000 1.364 276 H HN -0.067 nan 8.280 nan 0.000 0.490 277 M N 0.442 120.000 119.600 -0.069 0.000 2.108 277 M HA -0.164 4.313 4.480 -0.005 0.000 0.261 277 M C 1.840 178.070 176.300 -0.118 0.000 1.066 277 M CA 1.239 56.473 55.300 -0.109 0.000 1.107 277 M CB -0.892 31.733 32.600 0.041 0.000 1.356 277 M HN 0.410 nan 8.290 nan 0.000 0.406 278 N N 0.449 119.105 118.700 -0.074 0.000 2.188 278 N HA -0.017 4.720 4.740 -0.005 0.000 0.184 278 N C 1.943 177.403 175.510 -0.083 0.000 1.018 278 N CA 0.932 53.947 53.050 -0.059 0.000 0.858 278 N CB -0.342 38.126 38.487 -0.032 0.000 0.989 278 N HN 0.343 nan 8.380 nan 0.000 0.426 279 L N 0.249 121.399 121.223 -0.122 0.000 2.046 279 L HA -0.147 4.190 4.340 -0.005 0.000 0.208 279 L C 2.195 179.001 176.870 -0.107 0.000 1.077 279 L CA 0.678 55.449 54.840 -0.116 0.000 0.747 279 L CB -0.317 41.643 42.059 -0.165 0.000 0.896 279 L HN 0.142 nan 8.230 nan 0.000 0.432 280 L N -0.053 121.059 121.223 -0.184 0.000 2.046 280 L HA -0.131 4.206 4.340 -0.005 0.000 0.208 280 L C 2.590 179.415 176.870 -0.076 0.000 1.077 280 L CA 2.004 56.756 54.840 -0.147 0.000 0.747 280 L CB -0.771 41.125 42.059 -0.272 0.000 0.896 280 L HN 0.148 nan 8.230 nan 0.000 0.432 281 A N -0.806 121.969 122.820 -0.074 0.000 1.902 281 A HA -0.211 4.106 4.320 -0.005 0.000 0.217 281 A C 1.984 179.552 177.584 -0.028 0.000 1.181 281 A CA 1.909 53.923 52.037 -0.038 0.000 0.623 281 A CB -0.783 18.199 19.000 -0.030 0.000 0.818 281 A HN 0.523 nan 8.150 nan 0.000 0.443 282 D N -0.625 119.756 120.400 -0.031 0.000 2.183 282 D HA -0.080 4.557 4.640 -0.005 0.000 0.203 282 D C 1.793 178.083 176.300 -0.017 0.000 0.969 282 D CA 0.878 54.864 54.000 -0.022 0.000 0.842 282 D CB -0.302 40.484 40.800 -0.022 0.000 0.957 282 D HN 0.342 nan 8.370 nan 0.000 0.484 283 L N 1.269 122.484 121.223 -0.014 0.000 2.056 283 L HA -0.118 4.219 4.340 -0.005 0.000 0.207 283 L C 1.901 178.765 176.870 -0.011 0.000 1.078 283 L CA 1.727 56.567 54.840 0.000 0.000 0.749 283 L CB -0.233 41.842 42.059 0.026 0.000 0.901 283 L HN -0.168 nan 8.230 nan 0.000 0.433 284 K N -1.378 119.015 120.400 -0.012 0.000 2.097 284 K HA -0.129 4.188 4.320 -0.005 0.000 0.206 284 K C 1.878 178.468 176.600 -0.017 0.000 1.049 284 K CA 1.814 58.094 56.287 -0.011 0.000 0.933 284 K CB -0.342 32.155 32.500 -0.005 0.000 0.717 284 K HN 0.377 nan 8.250 nan 0.000 0.442 285 T N 1.651 116.196 114.554 -0.016 0.000 2.746 285 T HA -0.160 4.187 4.350 -0.005 0.000 0.267 285 T C 1.720 176.406 174.700 -0.023 0.000 1.039 285 T CA 1.363 63.453 62.100 -0.017 0.000 1.142 285 T CB -0.093 68.766 68.868 -0.014 0.000 0.866 285 T HN 0.286 nan 8.240 nan 0.000 0.444 286 M N 0.955 120.540 119.600 -0.026 0.000 2.175 286 M HA -0.079 4.398 4.480 -0.005 0.000 0.264 286 M C 2.075 178.347 176.300 -0.047 0.000 1.063 286 M CA 1.421 56.700 55.300 -0.035 0.000 1.119 286 M CB -0.275 32.305 32.600 -0.034 0.000 1.377 286 M HN 0.050 nan 8.290 nan 0.000 0.415 287 V N 1.069 120.954 119.914 -0.049 0.000 2.407 287 V HA -0.266 3.851 4.120 -0.005 0.000 0.248 287 V C 1.992 178.055 176.094 -0.051 0.000 1.055 287 V CA 2.218 64.483 62.300 -0.060 0.000 1.049 287 V CB -0.839 30.953 31.823 -0.052 0.000 0.662 287 V HN 0.562 nan 8.190 nan 0.000 0.455 288 E N 0.192 120.369 120.200 -0.038 0.000 2.150 288 E HA -0.139 4.208 4.350 -0.005 0.000 0.193 288 E C 1.938 178.517 176.600 -0.035 0.000 0.985 288 E CA 1.645 58.024 56.400 -0.034 0.000 0.814 288 E CB -0.130 29.555 29.700 -0.024 0.000 0.752 288 E HN 0.776 nan 8.360 nan 0.000 0.466 289 T N -1.255 113.278 114.554 -0.035 0.000 3.134 289 T HA 0.142 4.489 4.350 -0.005 0.000 0.260 289 T C 0.466 175.141 174.700 -0.041 0.000 1.027 289 T CA -0.514 61.565 62.100 -0.034 0.000 0.913 289 T CB 0.037 68.888 68.868 -0.027 0.000 1.046 289 T HN -0.109 nan 8.240 nan 0.000 0.553 290 K N 2.181 122.551 120.400 -0.051 0.000 2.543 290 K HA -0.021 4.296 4.320 -0.005 0.000 0.279 290 K C -0.566 175.999 176.600 -0.058 0.000 1.001 290 K CA 0.616 56.866 56.287 -0.062 0.000 1.088 290 K CB 0.288 32.744 32.500 -0.073 0.000 0.863 290 K HN 0.285 nan 8.250 nan 0.000 0.488 291 K N 3.714 124.078 120.400 -0.061 0.000 2.376 291 K HA 0.351 4.668 4.320 -0.005 0.000 0.257 291 K C -1.076 175.485 176.600 -0.064 0.000 0.939 291 K CA -0.960 55.293 56.287 -0.056 0.000 0.809 291 K CB 1.911 34.382 32.500 -0.048 0.000 1.121 291 K HN 0.482 nan 8.250 nan 0.000 0.425 292 V N -1.258 118.620 119.914 -0.059 0.000 3.130 292 V HA 0.569 4.686 4.120 -0.005 0.000 0.310 292 V C 0.212 176.275 176.094 -0.052 0.000 1.158 292 V CA -0.961 61.302 62.300 -0.062 0.000 1.029 292 V CB 1.431 33.216 31.823 -0.063 0.000 1.057 292 V HN 0.881 nan 8.190 nan 0.000 0.436 293 T N -0.553 113.971 114.554 -0.051 0.000 2.732 293 T HA 0.259 4.606 4.350 -0.005 0.000 0.287 293 T C 1.372 176.050 174.700 -0.037 0.000 0.993 293 T CA 0.370 62.445 62.100 -0.042 0.000 0.966 293 T CB 0.742 69.585 68.868 -0.042 0.000 1.047 293 T HN 1.797 nan 8.240 nan 0.000 0.527 294 S N -0.707 114.975 115.700 -0.031 0.000 2.555 294 S HA -0.019 4.448 4.470 -0.005 0.000 0.230 294 S C 1.593 176.179 174.600 -0.024 0.000 0.978 294 S CA 0.456 58.641 58.200 -0.026 0.000 0.934 294 S CB -0.653 62.534 63.200 -0.022 0.000 0.766 294 S HN 0.611 nan 8.310 nan 0.000 0.533 295 S N 0.350 116.033 115.700 -0.027 0.000 2.540 295 S HA 0.502 4.969 4.470 -0.005 0.000 0.218 295 S C 1.260 175.843 174.600 -0.028 0.000 0.977 295 S CA 0.122 58.307 58.200 -0.025 0.000 0.918 295 S CB 0.362 63.547 63.200 -0.025 0.000 0.806 295 S HN 1.018 nan 8.310 nan 0.000 0.496 296 G N 1.478 110.258 108.800 -0.034 0.000 2.137 296 G HA2 -0.230 3.727 3.960 -0.005 0.000 0.237 296 G HA3 -0.230 3.727 3.960 -0.005 0.000 0.237 296 G C -0.000 174.866 174.900 -0.056 0.000 1.002 296 G CA -0.038 45.039 45.100 -0.040 0.000 0.702 296 G HN 0.402 nan 8.290 nan 0.000 0.515 297 V N 1.466 121.345 119.914 -0.060 0.000 2.498 297 V HA 0.471 4.588 4.120 -0.005 0.000 0.279 297 V C 1.294 177.332 176.094 -0.093 0.000 1.048 297 V CA -0.614 61.641 62.300 -0.076 0.000 0.967 297 V CB 1.494 33.275 31.823 -0.069 0.000 0.988 297 V HN 0.349 nan 8.190 nan 0.000 0.473 298 L N 5.675 126.827 121.223 -0.119 0.000 2.453 298 L HA 0.242 4.579 4.340 -0.005 0.000 0.272 298 L C -0.174 176.614 176.870 -0.137 0.000 1.182 298 L CA 0.183 54.944 54.840 -0.132 0.000 0.858 298 L CB 0.274 42.237 42.059 -0.160 0.000 1.120 298 L HN 0.445 nan 8.230 nan 0.000 0.474 299 L N 5.929 127.085 121.223 -0.112 0.000 2.277 299 L HA 0.463 4.800 4.340 -0.005 0.000 0.284 299 L C -0.714 176.097 176.870 -0.098 0.000 1.028 299 L CA -0.232 54.547 54.840 -0.102 0.000 0.835 299 L CB 0.733 42.748 42.059 -0.073 0.000 1.215 299 L HN 0.460 nan 8.230 nan 0.000 0.425 300 L N 2.976 124.128 121.223 -0.118 0.000 2.342 300 L HA 0.352 4.689 4.340 -0.005 0.000 0.276 300 L C 0.151 176.983 176.870 -0.063 0.000 0.997 300 L CA -0.285 54.500 54.840 -0.092 0.000 0.838 300 L CB 2.067 44.054 42.059 -0.120 0.000 1.224 300 L HN 0.426 nan 8.230 nan 0.000 0.416 301 D N 1.354 121.735 120.400 -0.031 0.000 2.369 301 D HA -0.031 4.606 4.640 -0.005 0.000 0.231 301 D C 0.603 176.918 176.300 0.025 0.000 0.967 301 D CA 0.673 54.668 54.000 -0.008 0.000 0.905 301 D CB 0.515 41.311 40.800 -0.007 0.000 1.044 301 D HN 0.669 nan 8.370 nan 0.000 0.487 302 N N -1.269 117.451 118.700 0.033 0.000 2.476 302 N HA 0.047 4.784 4.740 -0.005 0.000 0.275 302 N C 0.489 176.062 175.510 0.105 0.000 1.190 302 N CA -0.617 52.477 53.050 0.074 0.000 0.977 302 N CB 0.127 38.653 38.487 0.066 0.000 1.200 302 N HN -0.028 nan 8.380 nan 0.000 0.515 303 Y N 0.645 120.964 120.300 0.031 0.000 2.165 303 Y HA -0.230 4.317 4.550 -0.005 0.000 0.286 303 Y C 2.548 178.476 175.900 0.047 0.000 1.155 303 Y CA 2.220 60.346 58.100 0.044 0.000 1.164 303 Y CB -0.611 37.868 38.460 0.033 0.000 0.978 303 Y HN 0.694 nan 8.280 nan 0.000 0.513 304 S N -0.216 115.511 115.700 0.045 0.000 2.365 304 S HA -0.224 4.243 4.470 -0.005 0.000 0.225 304 S C 1.747 176.295 174.600 -0.086 0.000 1.039 304 S CA 2.009 60.192 58.200 -0.028 0.000 1.033 304 S CB -0.500 62.724 63.200 0.041 0.000 0.887 304 S HN 0.626 nan 8.310 nan 0.000 0.447 305 D N 0.448 120.821 120.400 -0.046 0.000 2.149 305 D HA 0.011 4.648 4.640 -0.005 0.000 0.201 305 D C 2.326 178.611 176.300 -0.025 0.000 0.972 305 D CA 0.809 54.790 54.000 -0.032 0.000 0.835 305 D CB -0.292 40.497 40.800 -0.018 0.000 0.966 305 D HN 0.424 nan 8.370 nan 0.000 0.476 306 R N 0.126 120.605 120.500 -0.034 0.000 2.066 306 R HA -0.058 4.279 4.340 -0.005 0.000 0.232 306 R C 2.272 178.574 176.300 0.003 0.000 1.131 306 R CA 0.590 56.739 56.100 0.080 0.000 0.955 306 R CB -0.312 30.061 30.300 0.121 0.000 0.851 306 R HN 0.099 nan 8.270 nan 0.000 0.432 307 I N 1.296 121.687 120.570 -0.298 0.000 2.394 307 I HA -0.244 3.923 4.170 -0.005 0.000 0.251 307 I C 2.404 178.434 176.117 -0.145 0.000 1.136 307 I CA 1.436 62.538 61.300 -0.330 0.000 1.425 307 I CB -0.261 37.324 38.000 -0.692 0.000 1.079 307 I HN 0.180 nan 8.210 nan 0.000 0.425 308 Q N -0.285 119.454 119.800 -0.101 0.000 2.084 308 Q HA -0.172 4.165 4.340 -0.005 0.000 0.202 308 Q C 2.161 178.181 176.000 0.035 0.000 0.978 308 Q CA 2.157 57.941 55.803 -0.032 0.000 0.844 308 Q CB -0.005 28.719 28.738 -0.023 0.000 0.898 308 Q HN 0.415 nan 8.270 nan 0.000 0.426 309 V N 0.968 120.935 119.914 0.088 0.000 2.427 309 V HA -0.252 3.865 4.120 -0.005 0.000 0.248 309 V C 2.292 178.495 176.094 0.182 0.000 1.051 309 V CA 1.361 63.786 62.300 0.210 0.000 1.048 309 V CB -0.435 31.564 31.823 0.293 0.000 0.666 309 V HN 0.386 nan 8.190 nan 0.000 0.456 310 L N -0.640 120.596 121.223 0.021 0.000 2.056 310 L HA -0.219 4.118 4.340 -0.005 0.000 0.207 310 L C 2.679 179.506 176.870 -0.072 0.000 1.078 310 L CA 1.572 56.337 54.840 -0.125 0.000 0.749 310 L CB -0.585 41.329 42.059 -0.241 0.000 0.901 310 L HN 0.358 nan 8.230 nan 0.000 0.433 311 Q N -0.235 119.540 119.800 -0.040 0.000 2.050 311 Q HA -0.192 4.145 4.340 -0.005 0.000 0.202 311 Q C 2.040 178.031 176.000 -0.015 0.000 0.980 311 Q CA 1.470 57.255 55.803 -0.030 0.000 0.840 311 Q CB -0.147 28.572 28.738 -0.031 0.000 0.898 311 Q HN 0.484 nan 8.270 nan 0.000 0.424 312 N N 0.311 119.022 118.700 0.017 0.000 2.244 312 N HA -0.120 4.617 4.740 -0.005 0.000 0.183 312 N C 1.689 177.086 175.510 -0.188 0.000 1.016 312 N CA 0.855 53.920 53.050 0.026 0.000 0.866 312 N CB -0.095 38.475 38.487 0.138 0.000 0.980 312 N HN 0.293 nan 8.380 nan 0.000 0.430 313 M N 0.643 120.106 119.600 -0.228 0.000 2.086 313 M HA -0.124 4.353 4.480 -0.005 0.000 0.261 313 M C 1.697 177.760 176.300 -0.394 0.000 1.067 313 M CA 1.409 56.376 55.300 -0.556 0.000 1.116 313 M CB 0.078 32.528 32.600 -0.250 0.000 1.348 313 M HN -0.147 nan 8.290 nan 0.000 0.407 314 V N -0.318 119.470 119.914 -0.210 0.000 2.548 314 V HA -0.239 3.878 4.120 -0.005 0.000 0.249 314 V C 2.301 178.314 176.094 -0.135 0.000 1.055 314 V CA 2.051 64.249 62.300 -0.171 0.000 1.065 314 V CB -1.204 30.541 31.823 -0.130 0.000 0.681 314 V HN 0.599 nan 8.190 nan 0.000 0.462 315 H N -0.372 118.581 119.070 -0.195 0.000 2.353 315 H HA -0.171 4.382 4.556 -0.005 0.000 0.300 315 H C 2.258 177.474 175.328 -0.187 0.000 1.090 315 H CA 2.190 58.158 56.048 -0.133 0.000 1.327 315 H CB -0.593 29.124 29.762 -0.076 0.000 1.383 315 H HN 0.384 nan 8.280 nan 0.000 0.508 316 C N 0.405 119.431 119.300 -0.457 0.000 2.429 316 C HA -0.055 4.402 4.460 -0.005 0.000 0.277 316 C C 3.119 177.996 174.990 -0.190 0.000 1.262 316 C CA 1.112 59.700 59.018 -0.716 0.000 1.733 316 C CB -1.384 25.508 27.740 -1.414 0.000 2.010 316 C HN 0.788 nan 8.230 nan 0.000 0.483 317 A N 0.182 122.910 122.820 -0.153 0.000 1.902 317 A HA -0.243 4.074 4.320 -0.005 0.000 0.217 317 A C 1.880 179.420 177.584 -0.073 0.000 1.181 317 A CA 2.337 54.362 52.037 -0.020 0.000 0.623 317 A CB -0.744 18.193 19.000 -0.104 0.000 0.818 317 A HN 0.566 nan 8.150 nan 0.000 0.443 318 D N -0.264 120.070 120.400 -0.111 0.000 2.144 318 D HA -0.075 4.562 4.640 -0.005 0.000 0.199 318 D C 1.084 177.437 176.300 0.088 0.000 0.984 318 D CA 0.903 54.900 54.000 -0.006 0.000 0.834 318 D CB -0.127 40.701 40.800 0.047 0.000 0.955 318 D HN 0.393 nan 8.370 nan 0.000 0.465 319 L N 0.478 121.714 121.223 0.022 0.000 2.978 319 L HA 0.208 4.545 4.340 -0.005 0.000 0.239 319 L C 1.252 178.256 176.870 0.223 0.000 1.293 319 L CA -0.049 54.844 54.840 0.088 0.000 1.085 319 L CB 0.195 42.206 42.059 -0.080 0.000 1.432 319 L HN 0.009 nan 8.230 nan 0.000 0.512 320 S N -3.220 112.577 115.700 0.161 0.000 2.535 320 S HA -0.001 4.466 4.470 -0.005 0.000 0.214 320 S C 1.206 175.748 174.600 -0.097 0.000 0.980 320 S CA -0.169 58.121 58.200 0.150 0.000 0.907 320 S CB -0.196 63.115 63.200 0.185 0.000 0.790 320 S HN 0.511 nan 8.310 nan 0.000 0.510 321 N N 3.052 121.676 118.700 -0.126 0.000 2.094 321 N HA -0.062 4.675 4.740 -0.005 0.000 0.191 321 N C -1.341 173.968 175.510 -0.336 0.000 1.023 321 N CA 1.491 54.460 53.050 -0.135 0.000 0.857 321 N CB -0.925 37.573 38.487 0.019 0.000 1.013 321 N HN 0.435 nan 8.380 nan 0.000 0.426 322 P HA -0.048 nan 4.420 nan 0.000 0.237 322 P C 0.881 177.848 177.300 -0.555 0.000 1.178 322 P CA 1.116 63.481 63.100 -1.225 0.000 0.766 322 P CB 0.003 31.278 31.700 -0.708 0.000 0.876 323 T N -5.069 109.277 114.554 -0.347 0.000 3.086 323 T HA 0.161 4.508 4.350 -0.005 0.000 0.250 323 T C 0.817 175.532 174.700 0.024 0.000 1.074 323 T CA -0.122 61.845 62.100 -0.221 0.000 0.988 323 T CB -0.239 68.356 68.868 -0.455 0.000 0.988 323 T HN -0.165 nan 8.240 nan 0.000 0.530 324 K N 2.073 122.452 120.400 -0.035 0.000 2.090 324 K HA 0.458 4.775 4.320 -0.005 0.000 0.249 324 K C -2.814 173.839 176.600 0.087 0.000 0.995 324 K CA -2.781 53.508 56.287 0.004 0.000 0.914 324 K CB 0.288 32.772 32.500 -0.027 0.000 1.057 324 K HN 0.022 nan 8.250 nan 0.000 0.462 325 P HA -0.098 nan 4.420 nan 0.000 0.263 325 P C 0.940 178.293 177.300 0.089 0.000 1.175 325 P CA 0.038 63.184 63.100 0.077 0.000 0.761 325 P CB 0.353 32.093 31.700 0.067 0.000 0.794 326 L N 4.236 125.477 121.223 0.031 0.000 2.051 326 L HA -0.264 4.074 4.340 -0.005 0.000 0.214 326 L C 2.331 179.154 176.870 -0.078 0.000 1.076 326 L CA 2.005 56.827 54.840 -0.029 0.000 0.758 326 L CB -1.103 40.780 42.059 -0.294 0.000 0.890 326 L HN 0.470 nan 8.230 nan 0.000 0.433 327 Q N -1.021 118.714 119.800 -0.108 0.000 2.135 327 Q HA -0.225 4.113 4.340 -0.005 0.000 0.204 327 Q C 2.213 178.172 176.000 -0.068 0.000 0.981 327 Q CA 2.026 57.751 55.803 -0.130 0.000 0.856 327 Q CB -0.171 28.486 28.738 -0.134 0.000 0.902 327 Q HN 0.641 nan 8.270 nan 0.000 0.425 328 L N -0.506 120.747 121.223 0.049 0.000 2.044 328 L HA -0.152 4.185 4.340 -0.005 0.000 0.205 328 L C 2.507 179.547 176.870 0.284 0.000 1.075 328 L CA 1.009 55.942 54.840 0.154 0.000 0.747 328 L CB -0.695 41.510 42.059 0.243 0.000 0.903 328 L HN 0.332 nan 8.230 nan 0.000 0.435 329 Y N 1.580 122.009 120.300 0.214 0.000 2.114 329 Y HA -0.276 4.271 4.550 -0.005 0.000 0.282 329 Y C 2.675 178.728 175.900 0.255 0.000 1.165 329 Y CA 1.520 59.810 58.100 0.316 0.000 1.148 329 Y CB -0.497 38.112 38.460 0.248 0.000 0.972 329 Y HN 0.042 nan 8.280 nan 0.000 0.504 330 R N -0.181 120.356 120.500 0.062 0.000 2.096 330 R HA -0.192 4.145 4.340 -0.005 0.000 0.235 330 R C 2.328 178.584 176.300 -0.073 0.000 1.127 330 R CA 1.799 57.858 56.100 -0.069 0.000 0.968 330 R CB -0.318 29.883 30.300 -0.165 0.000 0.861 330 R HN 0.527 nan 8.270 nan 0.000 0.440 331 Q N -0.801 118.894 119.800 -0.174 0.000 2.119 331 Q HA -0.171 4.166 4.340 -0.005 0.000 0.201 331 Q C 1.777 177.634 176.000 -0.239 0.000 0.972 331 Q CA 1.433 56.994 55.803 -0.403 0.000 0.847 331 Q CB -0.100 28.084 28.738 -0.923 0.000 0.903 331 Q HN 0.472 nan 8.270 nan 0.000 0.433 332 W N 0.440 121.820 121.300 0.133 0.000 2.363 332 W HA -0.152 4.505 4.660 -0.005 0.000 0.296 332 W C 2.369 178.971 176.519 0.139 0.000 1.212 332 W CA 1.057 58.555 57.345 0.256 0.000 1.260 332 W CB -0.154 29.534 29.460 0.381 0.000 1.131 332 W HN 0.081 nan 8.180 nan 0.000 0.530 333 T N -0.177 114.535 114.554 0.264 0.000 2.777 333 T HA -0.185 4.162 4.350 -0.005 0.000 0.266 333 T C 1.065 175.729 174.700 -0.060 0.000 1.040 333 T CA 1.661 63.790 62.100 0.047 0.000 1.141 333 T CB -0.452 68.405 68.868 -0.018 0.000 0.868 333 T HN 0.021 nan 8.240 nan 0.000 0.444 334 D N 0.873 121.242 120.400 -0.051 0.000 2.144 334 D HA -0.023 4.614 4.640 -0.005 0.000 0.199 334 D C 2.389 178.617 176.300 -0.121 0.000 0.984 334 D CA 0.908 54.849 54.000 -0.098 0.000 0.834 334 D CB -0.149 40.584 40.800 -0.111 0.000 0.955 334 D HN 0.317 nan 8.370 nan 0.000 0.465 335 R N -0.178 120.290 120.500 -0.054 0.000 2.062 335 R HA -0.030 4.307 4.340 -0.005 0.000 0.229 335 R C 2.278 178.521 176.300 -0.095 0.000 1.128 335 R CA 0.487 56.584 56.100 -0.006 0.000 0.960 335 R CB -0.274 30.113 30.300 0.145 0.000 0.855 335 R HN 0.114 nan 8.270 nan 0.000 0.432 336 I N 0.555 121.001 120.570 -0.206 0.000 2.315 336 I HA -0.215 3.952 4.170 -0.005 0.000 0.248 336 I C 1.809 177.406 176.117 -0.866 0.000 1.117 336 I CA 1.395 62.249 61.300 -0.742 0.000 1.404 336 I CB 0.033 37.328 38.000 -1.175 0.000 1.071 336 I HN 0.117 nan 8.210 nan 0.000 0.419 337 M N -0.288 118.934 119.600 -0.628 0.000 2.159 337 M HA -0.198 4.279 4.480 -0.005 0.000 0.263 337 M C 2.209 178.017 176.300 -0.822 0.000 1.063 337 M CA 1.496 56.325 55.300 -0.784 0.000 1.110 337 M CB -1.455 30.745 32.600 -0.666 0.000 1.374 337 M HN 0.384 nan 8.290 nan 0.000 0.411 338 E N 0.359 120.309 120.200 -0.416 0.000 2.051 338 E HA -0.237 4.110 4.350 -0.005 0.000 0.192 338 E C 1.977 178.517 176.600 -0.101 0.000 0.991 338 E CA 1.472 57.767 56.400 -0.175 0.000 0.799 338 E CB 0.012 29.664 29.700 -0.081 0.000 0.748 338 E HN 0.582 nan 8.360 nan 0.000 0.449 339 E N -0.656 119.455 120.200 -0.148 0.000 2.051 339 E HA -0.189 4.158 4.350 -0.005 0.000 0.192 339 E C 1.895 178.536 176.600 0.070 0.000 0.991 339 E CA 1.138 57.507 56.400 -0.052 0.000 0.799 339 E CB -0.124 29.521 29.700 -0.092 0.000 0.748 339 E HN 0.248 nan 8.360 nan 0.000 0.449 340 F N 0.250 120.098 119.950 -0.170 0.000 2.095 340 F HA -0.186 4.338 4.527 -0.005 0.000 0.298 340 F C 2.193 178.013 175.800 0.033 0.000 1.104 340 F CA 0.877 58.802 58.000 -0.125 0.000 1.232 340 F CB -1.062 37.807 39.000 -0.218 0.000 0.987 340 F HN 0.125 nan 8.300 nan 0.000 0.475 341 F N 0.391 120.421 119.950 0.134 0.000 2.171 341 F HA -0.151 4.374 4.527 -0.005 0.000 0.300 341 F C 2.429 178.236 175.800 0.012 0.000 1.090 341 F CA 0.840 58.862 58.000 0.037 0.000 1.293 341 F CB -1.344 37.653 39.000 -0.005 0.000 1.013 341 F HN -0.022 nan 8.300 nan 0.000 0.486 342 R N -0.092 120.525 120.500 0.196 0.000 2.075 342 R HA -0.185 4.152 4.340 -0.005 0.000 0.232 342 R C 2.189 178.512 176.300 0.039 0.000 1.126 342 R CA 1.353 57.511 56.100 0.096 0.000 0.963 342 R CB -0.587 29.752 30.300 0.065 0.000 0.858 342 R HN 0.379 nan 8.270 nan 0.000 0.435 343 Q N 0.145 119.952 119.800 0.012 0.000 2.084 343 Q HA -0.126 4.211 4.340 -0.005 0.000 0.202 343 Q C 1.989 177.979 176.000 -0.016 0.000 0.978 343 Q CA 1.828 57.557 55.803 -0.123 0.000 0.844 343 Q CB -0.226 28.419 28.738 -0.155 0.000 0.898 343 Q HN 0.406 nan 8.270 nan 0.000 0.426 344 G N 0.319 109.160 108.800 0.068 0.000 2.432 344 G HA2 -0.245 3.712 3.960 -0.005 0.000 0.219 344 G HA3 -0.245 3.712 3.960 -0.005 0.000 0.219 344 G C 0.900 175.849 174.900 0.082 0.000 1.135 344 G CA 0.947 46.099 45.100 0.087 0.000 0.767 344 G HN 0.371 nan 8.290 nan 0.000 0.550 345 D N 0.457 120.901 120.400 0.073 0.000 2.144 345 D HA -0.029 4.608 4.640 -0.005 0.000 0.200 345 D C 2.709 179.060 176.300 0.085 0.000 0.978 345 D CA 0.558 54.598 54.000 0.067 0.000 0.833 345 D CB -0.154 40.680 40.800 0.057 0.000 0.961 345 D HN 0.260 nan 8.370 nan 0.000 0.470 346 R N 0.584 121.140 120.500 0.093 0.000 2.075 346 R HA -0.048 4.289 4.340 -0.005 0.000 0.232 346 R C 2.229 178.658 176.300 0.213 0.000 1.126 346 R CA 0.942 57.132 56.100 0.151 0.000 0.963 346 R CB -0.097 30.295 30.300 0.154 0.000 0.858 346 R HN 0.291 nan 8.270 nan 0.000 0.435 347 E N 0.293 120.637 120.200 0.239 0.000 2.051 347 E HA -0.218 4.129 4.350 -0.005 0.000 0.192 347 E C 2.100 178.770 176.600 0.117 0.000 0.991 347 E CA 0.983 57.510 56.400 0.211 0.000 0.799 347 E CB -0.096 29.723 29.700 0.199 0.000 0.748 347 E HN 0.207 nan 8.360 nan 0.000 0.449 348 R N 1.242 121.800 120.500 0.097 0.000 2.083 348 R HA -0.208 4.129 4.340 -0.005 0.000 0.237 348 R C 2.311 178.648 176.300 0.061 0.000 1.137 348 R CA 2.000 58.142 56.100 0.071 0.000 0.951 348 R CB -0.157 30.188 30.300 0.074 0.000 0.851 348 R HN 0.308 nan 8.270 nan 0.000 0.434 349 E N -0.232 120.010 120.200 0.069 0.000 2.208 349 E HA -0.186 4.161 4.350 -0.005 0.000 0.193 349 E C 1.618 178.247 176.600 0.050 0.000 0.988 349 E CA 0.781 57.215 56.400 0.056 0.000 0.828 349 E CB -0.099 29.637 29.700 0.060 0.000 0.763 349 E HN 0.322 nan 8.360 nan 0.000 0.478 350 R N 0.074 120.609 120.500 0.059 0.000 2.310 350 R HA 0.101 4.438 4.340 -0.005 0.000 0.202 350 R C 0.941 177.254 176.300 0.022 0.000 0.933 350 R CA 0.512 56.636 56.100 0.039 0.000 1.054 350 R CB 0.340 30.664 30.300 0.039 0.000 0.985 350 R HN 0.395 nan 8.270 nan 0.000 0.489 351 G N 1.173 109.990 108.800 0.028 0.000 2.147 351 G HA2 -0.295 3.662 3.960 -0.005 0.000 0.244 351 G HA3 -0.295 3.662 3.960 -0.005 0.000 0.244 351 G C 0.088 174.996 174.900 0.014 0.000 1.005 351 G CA 0.088 45.199 45.100 0.018 0.000 0.713 351 G HN 0.159 nan 8.290 nan 0.000 0.515 352 M N 0.019 119.633 119.600 0.024 0.000 2.359 352 M HA 0.421 4.898 4.480 -0.005 0.000 0.322 352 M C 0.651 176.969 176.300 0.029 0.000 1.166 352 M CA -0.557 54.754 55.300 0.018 0.000 1.067 352 M CB 0.982 33.593 32.600 0.019 0.000 1.523 352 M HN 0.278 nan 8.290 nan 0.000 0.467 353 E N 1.726 121.938 120.200 0.020 0.000 2.384 353 E HA 0.172 4.519 4.350 -0.005 0.000 0.266 353 E C -1.200 175.421 176.600 0.036 0.000 1.012 353 E CA -0.254 56.160 56.400 0.022 0.000 0.901 353 E CB 0.586 30.293 29.700 0.011 0.000 0.967 353 E HN 0.461 nan 8.360 nan 0.000 0.435 354 I N 3.760 124.351 120.570 0.036 0.000 2.496 354 I HA 0.009 4.177 4.170 -0.005 0.000 0.285 354 I C 0.574 176.703 176.117 0.020 0.000 1.080 354 I CA -0.199 61.127 61.300 0.043 0.000 1.404 354 I CB 1.235 39.261 38.000 0.043 0.000 1.403 354 I HN 0.464 nan 8.210 nan 0.000 0.539 355 S N 7.237 122.943 115.700 0.010 0.000 2.576 355 S HA 0.133 4.600 4.470 -0.005 0.000 0.272 355 S C -2.151 172.405 174.600 -0.074 0.000 1.352 355 S CA -0.803 57.373 58.200 -0.040 0.000 1.021 355 S CB 0.012 63.166 63.200 -0.076 0.000 0.887 355 S HN 0.413 nan 8.310 nan 0.000 0.542 356 P HA 0.062 nan 4.420 nan 0.000 0.264 356 P C 0.325 177.535 177.300 -0.149 0.000 1.183 356 P CA 0.582 63.626 63.100 -0.094 0.000 0.763 356 P CB -0.005 31.638 31.700 -0.095 0.000 0.807 357 M N -0.382 119.195 119.600 -0.038 0.000 2.907 357 M HA -0.258 4.219 4.480 -0.005 0.000 0.186 357 M C 0.210 176.605 176.300 0.158 0.000 0.631 357 M CA 0.734 56.065 55.300 0.052 0.000 0.700 357 M CB -2.698 29.919 32.600 0.028 0.000 2.523 357 M HN 0.336 nan 8.290 nan 0.000 0.323 358 C N 0.050 119.404 119.300 0.090 0.000 2.906 358 C HA 0.193 4.650 4.460 -0.005 0.000 0.274 358 C C 0.928 176.062 174.990 0.239 0.000 1.257 358 C CA -0.145 58.995 59.018 0.203 0.000 1.695 358 C CB -0.420 27.337 27.740 0.027 0.000 1.958 358 C HN 0.436 nan 8.230 nan 0.000 0.619 359 D N 1.588 122.064 120.400 0.127 0.000 2.428 359 D HA 0.094 4.731 4.640 -0.005 0.000 0.221 359 D C 1.355 177.471 176.300 -0.306 0.000 1.123 359 D CA -0.055 53.922 54.000 -0.039 0.000 0.869 359 D CB 0.662 41.465 40.800 0.004 0.000 1.032 359 D HN 0.469 nan 8.370 nan 0.000 0.506 360 K N 3.154 123.089 120.400 -0.774 0.000 2.280 360 K HA -0.165 4.152 4.320 -0.005 0.000 0.202 360 K C 0.546 176.690 176.600 -0.760 0.000 1.047 360 K CA 1.032 56.492 56.287 -1.378 0.000 0.942 360 K CB -0.065 31.577 32.500 -1.430 0.000 0.739 360 K HN 0.439 nan 8.250 nan 0.000 0.457 361 H N 0.479 119.389 119.070 -0.267 0.000 2.548 361 H HA 0.178 4.731 4.556 -0.005 0.000 0.265 361 H C 0.148 175.421 175.328 -0.093 0.000 0.969 361 H CA 0.310 56.270 56.048 -0.147 0.000 1.155 361 H CB 0.389 30.091 29.762 -0.100 0.000 1.394 361 H HN 0.292 nan 8.280 nan 0.000 0.570 362 N N 0.580 119.276 118.700 -0.006 0.000 2.628 362 N HA 0.281 5.018 4.740 -0.005 0.000 0.299 362 N C -0.701 174.822 175.510 0.022 0.000 1.834 362 N CA 0.013 53.073 53.050 0.017 0.000 0.871 362 N CB 1.502 40.007 38.487 0.030 0.000 1.377 362 N HN 0.082 nan 8.380 nan 0.000 0.493 363 A N 0.114 122.946 122.820 0.019 0.000 2.306 363 A HA 0.774 5.091 4.320 -0.005 0.000 0.330 363 A C 0.067 177.708 177.584 0.095 0.000 1.146 363 A CA -0.375 51.720 52.037 0.098 0.000 0.827 363 A CB 0.877 19.995 19.000 0.197 0.000 1.178 363 A HN 0.074 nan 8.150 nan 0.000 0.490 364 S N 1.240 117.005 115.700 0.108 0.000 2.293 364 S HA 0.215 4.682 4.470 -0.005 0.000 0.154 364 S C 0.788 175.445 174.600 0.095 0.000 1.602 364 S CA -0.492 57.761 58.200 0.087 0.000 1.260 364 S CB 0.841 64.081 63.200 0.066 0.000 1.270 364 S HN 0.507 nan 8.310 nan 0.000 0.416 365 V N 1.862 121.843 119.914 0.112 0.000 2.332 365 V HA -0.211 3.907 4.120 -0.005 0.000 0.248 365 V C 2.181 178.310 176.094 0.058 0.000 1.055 365 V CA 2.006 64.359 62.300 0.088 0.000 1.038 365 V CB -0.434 31.452 31.823 0.105 0.000 0.651 365 V HN 0.544 nan 8.190 nan 0.000 0.450 366 E N 0.121 120.386 120.200 0.108 0.000 2.047 366 E HA -0.158 4.189 4.350 -0.005 0.000 0.191 366 E C 2.234 178.887 176.600 0.089 0.000 0.987 366 E CA 1.044 57.538 56.400 0.156 0.000 0.799 366 E CB -0.290 29.518 29.700 0.180 0.000 0.752 366 E HN 0.520 nan 8.360 nan 0.000 0.449 367 K N 0.217 120.665 120.400 0.080 0.000 2.097 367 K HA -0.037 4.280 4.320 -0.005 0.000 0.206 367 K C 2.268 178.920 176.600 0.087 0.000 1.049 367 K CA 1.261 57.597 56.287 0.081 0.000 0.933 367 K CB -0.076 32.467 32.500 0.072 0.000 0.717 367 K HN -0.041 nan 8.250 nan 0.000 0.442 368 S N 0.813 116.554 115.700 0.069 0.000 2.382 368 S HA -0.125 4.342 4.470 -0.005 0.000 0.228 368 S C 1.843 176.499 174.600 0.092 0.000 1.027 368 S CA 1.006 59.251 58.200 0.075 0.000 0.991 368 S CB -0.081 63.149 63.200 0.050 0.000 0.823 368 S HN 0.253 nan 8.310 nan 0.000 0.469 369 Q N 0.783 120.583 119.800 -0.001 0.000 2.046 369 Q HA 0.005 4.342 4.340 -0.005 0.000 0.200 369 Q C 2.457 178.534 176.000 0.127 0.000 0.975 369 Q CA 0.995 56.788 55.803 -0.017 0.000 0.836 369 Q CB -0.950 27.449 28.738 -0.564 0.000 0.896 369 Q HN 0.422 nan 8.270 nan 0.000 0.428 370 V N 0.473 120.450 119.914 0.106 0.000 2.343 370 V HA -0.204 3.913 4.120 -0.005 0.000 0.247 370 V C 2.284 178.488 176.094 0.183 0.000 1.051 370 V CA 1.950 64.340 62.300 0.151 0.000 1.036 370 V CB -1.209 30.695 31.823 0.135 0.000 0.654 370 V HN 0.447 nan 8.190 nan 0.000 0.451 371 G N -0.919 108.017 108.800 0.226 0.000 2.418 371 G HA2 -0.300 3.657 3.960 -0.005 0.000 0.217 371 G HA3 -0.300 3.657 3.960 -0.005 0.000 0.217 371 G C 1.537 176.681 174.900 0.407 0.000 1.158 371 G CA 0.913 46.217 45.100 0.340 0.000 0.771 371 G HN 0.462 nan 8.290 nan 0.000 0.545 372 F N 1.521 121.569 119.950 0.162 0.000 2.134 372 F HA 0.021 4.545 4.527 -0.004 0.000 0.299 372 F C 2.428 178.314 175.800 0.143 0.000 1.097 372 F CA 0.867 58.950 58.000 0.138 0.000 1.264 372 F CB -0.253 38.802 39.000 0.092 0.000 1.001 372 F HN 0.111 nan 8.300 nan 0.000 0.479 373 I N -0.048 120.565 120.570 0.071 0.000 2.202 373 I HA -0.276 3.891 4.170 -0.005 0.000 0.242 373 I C 2.021 178.145 176.117 0.011 0.000 1.091 373 I CA 1.510 62.795 61.300 -0.024 0.000 1.368 373 I CB -0.577 37.476 38.000 0.089 0.000 1.058 373 I HN 0.017 nan 8.210 nan 0.000 0.410 374 D N 0.053 120.461 120.400 0.012 0.000 2.144 374 D HA -0.179 4.458 4.640 -0.005 0.000 0.199 374 D C 1.942 178.100 176.300 -0.237 0.000 0.984 374 D CA 1.716 55.625 54.000 -0.151 0.000 0.834 374 D CB -0.155 40.477 40.800 -0.280 0.000 0.955 374 D HN 0.405 nan 8.370 nan 0.000 0.465 375 Y N -0.763 119.573 120.300 0.059 0.000 2.509 375 Y HA 0.123 4.671 4.550 -0.004 0.000 0.270 375 Y C 1.951 177.893 175.900 0.071 0.000 1.103 375 Y CA 0.093 58.239 58.100 0.076 0.000 1.278 375 Y CB 0.717 39.231 38.460 0.090 0.000 1.087 375 Y HN -0.087 nan 8.280 nan 0.000 0.542 376 I N -2.400 118.226 120.570 0.092 0.000 3.650 376 I HA -0.018 4.149 4.170 -0.005 0.000 0.261 376 I C 1.892 177.936 176.117 -0.122 0.000 1.154 376 I CA 0.539 61.803 61.300 -0.059 0.000 1.418 376 I CB -0.842 37.019 38.000 -0.232 0.000 1.539 376 I HN -0.138 nan 8.210 nan 0.000 0.449 377 V N 1.416 121.144 119.914 -0.310 0.000 2.307 377 V HA -0.234 3.883 4.120 -0.005 0.000 0.245 377 V C 2.562 178.716 176.094 0.101 0.000 1.045 377 V CA 1.952 64.148 62.300 -0.172 0.000 1.024 377 V CB -0.952 30.650 31.823 -0.368 0.000 0.651 377 V HN 0.456 nan 8.190 nan 0.000 0.449 378 H N 0.833 119.911 119.070 0.013 0.000 2.326 378 H HA -0.079 4.474 4.556 -0.005 0.000 0.301 378 H C 0.032 175.423 175.328 0.105 0.000 1.081 378 H CA 2.129 58.223 56.048 0.077 0.000 1.334 378 H CB -0.979 28.797 29.762 0.024 0.000 1.385 378 H HN 0.312 nan 8.280 nan 0.000 0.504 379 P HA -0.165 nan 4.420 nan 0.000 0.216 379 P C 1.932 179.301 177.300 0.116 0.000 1.153 379 P CA 1.015 64.217 63.100 0.170 0.000 0.858 379 P CB -0.161 31.640 31.700 0.169 0.000 0.789 380 L N -1.768 119.525 121.223 0.117 0.000 2.005 380 L HA -0.057 4.280 4.340 -0.005 0.000 0.207 380 L C 2.095 178.936 176.870 -0.048 0.000 1.072 380 L CA 1.779 56.640 54.840 0.035 0.000 0.744 380 L CB -1.476 40.587 42.059 0.008 0.000 0.895 380 L HN -0.048 nan 8.230 nan 0.000 0.433 381 W N 0.317 121.593 121.300 -0.041 0.000 2.402 381 W HA -0.122 4.534 4.660 -0.006 0.000 0.286 381 W C 2.656 179.144 176.519 -0.053 0.000 1.221 381 W CA 1.412 58.728 57.345 -0.049 0.000 1.257 381 W CB -0.070 29.309 29.460 -0.135 0.000 1.120 381 W HN 0.320 nan 8.180 nan 0.000 0.551 382 E N -0.420 119.803 120.200 0.039 0.000 2.106 382 E HA -0.174 4.173 4.350 -0.005 0.000 0.192 382 E C 1.805 178.445 176.600 0.068 0.000 0.984 382 E CA 1.775 58.174 56.400 -0.002 0.000 0.806 382 E CB -0.071 29.606 29.700 -0.039 0.000 0.750 382 E HN 0.100 nan 8.360 nan 0.000 0.458 383 T N 0.826 115.423 114.554 0.071 0.000 2.737 383 T HA -0.167 4.180 4.350 -0.005 0.000 0.265 383 T C 1.253 175.991 174.700 0.064 0.000 1.038 383 T CA 1.064 63.197 62.100 0.056 0.000 1.144 383 T CB -0.470 68.426 68.868 0.047 0.000 0.866 383 T HN 0.434 nan 8.240 nan 0.000 0.434 384 W N 2.190 123.434 121.300 -0.094 0.000 2.338 384 W HA -0.153 4.506 4.660 -0.002 0.000 0.304 384 W C 2.474 178.976 176.519 -0.028 0.000 1.212 384 W CA 1.347 58.622 57.345 -0.117 0.000 1.264 384 W CB -0.506 28.775 29.460 -0.298 0.000 1.142 384 W HN 0.301 nan 8.180 nan 0.000 0.512 385 A N 0.287 123.197 122.820 0.150 0.000 1.933 385 A HA -0.269 4.048 4.320 -0.005 0.000 0.218 385 A C 1.776 179.355 177.584 -0.007 0.000 1.175 385 A CA 2.188 54.264 52.037 0.065 0.000 0.628 385 A CB -1.140 17.928 19.000 0.113 0.000 0.814 385 A HN 0.308 nan 8.150 nan 0.000 0.444 386 D N -0.479 119.925 120.400 0.007 0.000 2.144 386 D HA -0.119 4.518 4.640 -0.005 0.000 0.200 386 D C 1.821 178.076 176.300 -0.075 0.000 0.978 386 D CA 1.131 55.136 54.000 0.009 0.000 0.833 386 D CB -0.235 40.563 40.800 -0.002 0.000 0.961 386 D HN 0.281 nan 8.370 nan 0.000 0.470 387 L N 0.513 121.621 121.223 -0.192 0.000 2.012 387 L HA -0.129 4.208 4.340 -0.005 0.000 0.210 387 L C 1.957 178.638 176.870 -0.316 0.000 1.073 387 L CA 1.599 56.263 54.840 -0.294 0.000 0.748 387 L CB -0.293 41.483 42.059 -0.472 0.000 0.891 387 L HN 0.106 nan 8.230 nan 0.000 0.431 388 V N -3.181 116.499 119.914 -0.389 0.000 3.177 388 V HA 0.186 4.303 4.120 -0.005 0.000 0.342 388 V C 0.950 176.969 176.094 -0.124 0.000 1.379 388 V CA -0.688 61.438 62.300 -0.291 0.000 1.191 388 V CB -1.461 30.127 31.823 -0.392 0.000 1.167 388 V HN 0.374 nan 8.190 nan 0.000 0.471 389 H N 4.252 123.231 119.070 -0.151 0.000 3.140 389 H HA 0.096 4.648 4.556 -0.006 0.000 0.316 389 H C -1.806 173.477 175.328 -0.075 0.000 0.986 389 H CA 0.134 56.127 56.048 -0.092 0.000 1.397 389 H CB 1.764 31.480 29.762 -0.076 0.000 1.377 389 H HN 0.380 nan 8.280 nan 0.000 0.585 390 P HA 0.118 nan 4.420 nan 0.000 0.262 390 P C 0.124 177.254 177.300 -0.283 0.000 1.651 390 P CA -0.248 62.471 63.100 -0.636 0.000 1.119 390 P CB 0.405 31.751 31.700 -0.590 0.000 1.552 391 D N 1.260 121.560 120.400 -0.168 0.000 2.218 391 D HA -0.100 4.537 4.640 -0.005 0.000 0.204 391 D C 1.585 177.829 176.300 -0.093 0.000 0.976 391 D CA 1.209 55.146 54.000 -0.106 0.000 0.853 391 D CB -0.235 40.526 40.800 -0.065 0.000 0.939 391 D HN 0.251 nan 8.370 nan 0.000 0.481 392 A N 0.285 123.062 122.820 -0.072 0.000 2.379 392 A HA 0.043 4.360 4.320 -0.005 0.000 0.236 392 A C 1.849 179.378 177.584 -0.091 0.000 1.272 392 A CA -0.007 52.010 52.037 -0.034 0.000 0.886 392 A CB 0.092 19.202 19.000 0.184 0.000 0.962 392 A HN -0.055 nan 8.150 nan 0.000 0.504 393 Q N 1.142 120.869 119.800 -0.121 0.000 2.096 393 Q HA -0.201 4.136 4.340 -0.005 0.000 0.204 393 Q C 1.100 177.037 176.000 -0.104 0.000 0.982 393 Q CA 2.358 58.094 55.803 -0.110 0.000 0.850 393 Q CB -0.224 28.438 28.738 -0.127 0.000 0.901 393 Q HN 0.621 nan 8.270 nan 0.000 0.422 394 D N -0.518 119.808 120.400 -0.123 0.000 2.178 394 D HA -0.125 4.512 4.640 -0.005 0.000 0.201 394 D C 1.862 178.063 176.300 -0.166 0.000 0.980 394 D CA 1.104 55.035 54.000 -0.116 0.000 0.842 394 D CB -0.066 40.672 40.800 -0.103 0.000 0.948 394 D HN 0.390 nan 8.370 nan 0.000 0.472 395 I N 0.272 120.668 120.570 -0.290 0.000 2.202 395 I HA -0.221 3.946 4.170 -0.005 0.000 0.242 395 I C 2.311 178.241 176.117 -0.312 0.000 1.091 395 I CA 0.413 61.451 61.300 -0.437 0.000 1.368 395 I CB -0.054 37.467 38.000 -0.798 0.000 1.058 395 I HN -0.024 nan 8.210 nan 0.000 0.410 396 L N 0.749 121.849 121.223 -0.206 0.000 2.093 396 L HA -0.213 4.124 4.340 -0.005 0.000 0.208 396 L C 1.909 178.748 176.870 -0.052 0.000 1.085 396 L CA 1.912 56.678 54.840 -0.123 0.000 0.755 396 L CB -0.758 41.269 42.059 -0.054 0.000 0.904 396 L HN 0.179 nan 8.230 nan 0.000 0.435 397 D N -1.395 118.977 120.400 -0.046 0.000 2.117 397 D HA -0.148 4.489 4.640 -0.005 0.000 0.197 397 D C 2.048 178.353 176.300 0.008 0.000 0.987 397 D CA 1.753 55.751 54.000 -0.003 0.000 0.829 397 D CB -0.176 40.618 40.800 -0.010 0.000 0.961 397 D HN 0.313 nan 8.370 nan 0.000 0.460 398 T N 1.354 115.897 114.554 -0.018 0.000 2.777 398 T HA -0.128 4.220 4.350 -0.005 0.000 0.266 398 T C 1.922 176.634 174.700 0.021 0.000 1.040 398 T CA 0.477 62.584 62.100 0.012 0.000 1.141 398 T CB -0.352 68.528 68.868 0.020 0.000 0.868 398 T HN 0.026 nan 8.240 nan 0.000 0.444 399 L N 1.584 122.783 121.223 -0.040 0.000 2.013 399 L HA -0.125 4.212 4.340 -0.005 0.000 0.212 399 L C 2.254 179.183 176.870 0.098 0.000 1.073 399 L CA 1.886 56.712 54.840 -0.023 0.000 0.753 399 L CB -0.723 41.277 42.059 -0.099 0.000 0.890 399 L HN 0.275 nan 8.230 nan 0.000 0.432 400 E N -0.753 119.515 120.200 0.113 0.000 2.110 400 E HA -0.214 4.133 4.350 -0.005 0.000 0.193 400 E C 1.818 178.500 176.600 0.137 0.000 0.988 400 E CA 1.217 57.700 56.400 0.137 0.000 0.804 400 E CB -0.149 29.628 29.700 0.129 0.000 0.745 400 E HN 0.560 nan 8.360 nan 0.000 0.458 401 D N 0.532 121.005 120.400 0.123 0.000 2.117 401 D HA -0.130 4.507 4.640 -0.005 0.000 0.197 401 D C 1.611 178.041 176.300 0.217 0.000 0.987 401 D CA 0.871 54.956 54.000 0.140 0.000 0.829 401 D CB -0.309 40.552 40.800 0.102 0.000 0.961 401 D HN 0.091 nan 8.370 nan 0.000 0.460 402 N N 0.461 119.310 118.700 0.248 0.000 2.270 402 N HA -0.104 4.633 4.740 -0.005 0.000 0.181 402 N C 1.746 177.572 175.510 0.526 0.000 1.016 402 N CA 0.334 53.630 53.050 0.411 0.000 0.870 402 N CB -0.161 38.615 38.487 0.482 0.000 0.979 402 N HN 0.159 nan 8.380 nan 0.000 0.431 403 R N 1.578 122.302 120.500 0.372 0.000 2.081 403 R HA -0.094 4.243 4.340 -0.005 0.000 0.235 403 R C 1.811 178.280 176.300 0.281 0.000 1.131 403 R CA 1.204 57.499 56.100 0.325 0.000 0.960 403 R CB -0.170 30.249 30.300 0.199 0.000 0.856 403 R HN 0.384 nan 8.270 nan 0.000 0.436 404 E N -0.865 119.474 120.200 0.231 0.000 2.077 404 E HA -0.226 4.121 4.350 -0.005 0.000 0.193 404 E C 1.785 178.499 176.600 0.190 0.000 0.989 404 E CA 1.411 57.914 56.400 0.173 0.000 0.800 404 E CB -0.373 29.413 29.700 0.145 0.000 0.746 404 E HN 0.450 nan 8.360 nan 0.000 0.452 405 W N 0.076 121.428 121.300 0.086 0.000 2.379 405 W HA -0.206 4.451 4.660 -0.005 0.000 0.307 405 W C 1.758 178.276 176.519 -0.002 0.000 1.200 405 W CA 1.665 59.020 57.345 0.016 0.000 1.297 405 W CB -0.534 28.908 29.460 -0.030 0.000 1.140 405 W HN 0.119 nan 8.180 nan 0.000 0.507 406 Y N 0.720 121.160 120.300 0.234 0.000 2.207 406 Y HA -0.314 4.233 4.550 -0.005 0.000 0.287 406 Y C 2.693 178.522 175.900 -0.118 0.000 1.156 406 Y CA 2.407 60.511 58.100 0.007 0.000 1.182 406 Y CB -1.121 37.460 38.460 0.202 0.000 0.979 406 Y HN 0.066 nan 8.280 nan 0.000 0.521 407 Q N 0.293 120.163 119.800 0.116 0.000 2.124 407 Q HA -0.166 4.171 4.340 -0.005 0.000 0.202 407 Q C 2.339 178.301 176.000 -0.064 0.000 0.977 407 Q CA 2.038 57.865 55.803 0.040 0.000 0.850 407 Q CB -0.493 28.282 28.738 0.062 0.000 0.901 407 Q HN 0.430 nan 8.270 nan 0.000 0.429 408 S N -1.298 114.311 115.700 -0.152 0.000 2.447 408 S HA -0.129 4.338 4.470 -0.005 0.000 0.233 408 S C 1.841 176.266 174.600 -0.291 0.000 1.006 408 S CA 1.324 59.399 58.200 -0.208 0.000 0.957 408 S CB -0.911 62.151 63.200 -0.229 0.000 0.773 408 S HN 0.586 nan 8.310 nan 0.000 0.507 409 T N -0.383 113.920 114.554 -0.419 0.000 3.118 409 T HA 0.310 4.657 4.350 -0.005 0.000 0.260 409 T C 0.583 175.178 174.700 -0.174 0.000 1.139 409 T CA -0.105 61.767 62.100 -0.380 0.000 1.085 409 T CB -0.740 67.794 68.868 -0.557 0.000 0.934 409 T HN 0.467 nan 8.240 nan 0.000 0.518 410 I N 3.711 124.215 120.570 -0.109 0.000 2.312 410 I HA 0.333 4.500 4.170 -0.005 0.000 0.291 410 I C -1.698 174.393 176.117 -0.043 0.000 1.031 410 I CA -2.468 58.805 61.300 -0.045 0.000 1.293 410 I CB 0.923 38.919 38.000 -0.006 0.000 1.403 410 I HN 0.110 nan 8.210 nan 0.000 0.484 411 P HA 0.000 nan 4.420 nan 0.000 0.216 411 P CA 0.000 63.083 63.100 -0.028 0.000 0.800 411 P CB 0.000 31.687 31.700 -0.022 0.000 0.726