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 1lt9_1_C DATA FIRST_RESID 96 DATA SEQUENCE YEASILTHDS SIRYLQEIYN SNNQKIVNLK EKVAQLEAQC QEPCKDTVQI DATA SEQUENCE HDITGKDcQD IANKGAKQSG LYFIKPLKAN QQFLVYcEID GSGNGWTVFQ DATA SEQUENCE KRLDGSVDFK KNWIQYKEGF GHLSPTGTTE FWLGNEKIHL ISTQSAIPYA DATA SEQUENCE LRVELEDWNG RTSTADYAMF KVGPEADKYR LTYAYFAGGD AGDAFDGFDF DATA SEQUENCE GDDPSDKFFT SHNGMQFSTW DNDNDKFEGN cAEQDGSGWW MNKcHAGHLN DATA SEQUENCE GVYYQGGTYS KASTPNGYDN GIIWATWKTR WYSMKKTTMK IIPFNRLTI 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 96 Y HA 0.000 nan 4.550 nan 0.000 0.201 96 Y C 0.000 175.913 175.900 0.022 0.000 1.272 96 Y CA 0.000 58.110 58.100 0.017 0.000 1.940 96 Y CB 0.000 38.467 38.460 0.012 0.000 1.050 97 E N 0.569 120.542 120.200 -0.378 0.000 6.912 97 E HA 0.160 4.497 4.350 -0.021 0.000 0.189 97 E C -0.174 176.007 176.600 -0.698 0.000 1.039 97 E CA 0.552 56.712 56.400 -0.400 0.000 1.563 97 E CB -1.041 28.484 29.700 -0.293 0.000 0.928 97 E HN 0.761 nan 8.360 nan 0.000 0.296 98 A N 2.196 124.826 122.820 -0.318 0.000 2.450 98 A HA 0.707 5.014 4.320 -0.021 0.000 0.281 98 A C 0.478 177.993 177.584 -0.114 0.000 1.372 98 A CA 0.208 52.151 52.037 -0.158 0.000 0.886 98 A CB 1.145 20.206 19.000 0.101 0.000 1.462 98 A HN 0.459 nan 8.150 nan 0.000 0.514 99 S N -1.298 114.366 115.700 -0.061 0.000 2.558 99 S HA 0.096 4.553 4.470 -0.021 0.000 0.288 99 S C 1.137 175.584 174.600 -0.255 0.000 1.318 99 S CA -0.180 57.953 58.200 -0.113 0.000 1.056 99 S CB -0.433 62.731 63.200 -0.059 0.000 0.853 99 S HN 0.396 nan 8.310 nan 0.000 0.505 100 I N 4.596 124.948 120.570 -0.363 0.000 2.756 100 I HA -0.152 4.005 4.170 -0.021 0.000 0.262 100 I C 1.464 177.296 176.117 -0.476 0.000 1.225 100 I CA 0.847 61.714 61.300 -0.723 0.000 1.472 100 I CB -0.316 37.443 38.000 -0.402 0.000 1.094 100 I HN 0.644 nan 8.210 nan 0.000 0.454 101 L N -0.286 120.806 121.223 -0.219 0.000 2.395 101 L HA -0.037 4.291 4.340 -0.021 0.000 0.218 101 L C 2.157 179.005 176.870 -0.037 0.000 1.130 101 L CA 0.767 55.550 54.840 -0.094 0.000 0.826 101 L CB -0.907 41.118 42.059 -0.057 0.000 0.941 101 L HN 0.162 nan 8.230 nan 0.000 0.451 102 T N -2.035 112.495 114.554 -0.040 0.000 3.055 102 T HA -0.054 4.283 4.350 -0.021 0.000 0.265 102 T C 1.563 176.358 174.700 0.158 0.000 1.111 102 T CA 0.629 62.761 62.100 0.052 0.000 1.118 102 T CB -0.224 68.685 68.868 0.068 0.000 0.909 102 T HN 0.464 nan 8.240 nan 0.000 0.501 103 H N 1.081 120.158 119.070 0.010 0.000 2.256 103 H HA -0.076 4.468 4.556 -0.021 0.000 0.301 103 H C 2.305 177.646 175.328 0.022 0.000 1.062 103 H CA 1.009 57.066 56.048 0.014 0.000 1.283 103 H CB -0.164 29.600 29.762 0.004 0.000 1.379 103 H HN 0.195 nan 8.280 nan 0.000 0.493 104 D N 0.145 120.643 120.400 0.164 0.000 2.220 104 D HA -0.157 4.471 4.640 -0.021 0.000 0.198 104 D C 2.043 178.392 176.300 0.082 0.000 1.001 104 D CA 1.490 55.546 54.000 0.092 0.000 0.875 104 D CB 0.038 40.872 40.800 0.058 0.000 0.921 104 D HN 0.182 nan 8.370 nan 0.000 0.454 105 S N -1.302 114.449 115.700 0.085 0.000 2.309 105 S HA -0.104 4.354 4.470 -0.021 0.000 0.206 105 S C 1.983 176.649 174.600 0.110 0.000 1.028 105 S CA 0.883 59.129 58.200 0.075 0.000 0.972 105 S CB -0.690 62.538 63.200 0.048 0.000 0.961 105 S HN 0.183 nan 8.310 nan 0.000 0.449 106 S N 0.989 116.759 115.700 0.115 0.000 2.419 106 S HA 0.019 4.476 4.470 -0.021 0.000 0.233 106 S C 1.646 176.349 174.600 0.171 0.000 1.016 106 S CA 0.379 58.684 58.200 0.176 0.000 0.974 106 S CB -0.436 62.845 63.200 0.135 0.000 0.786 106 S HN 0.356 nan 8.310 nan 0.000 0.492 107 I N 1.169 121.802 120.570 0.104 0.000 2.916 107 I HA 0.020 4.178 4.170 -0.021 0.000 0.267 107 I C 1.515 177.662 176.117 0.050 0.000 1.263 107 I CA 1.147 62.477 61.300 0.049 0.000 1.471 107 I CB -0.443 37.575 38.000 0.029 0.000 1.089 107 I HN 0.318 nan 8.210 nan 0.000 0.468 108 R N -1.969 118.585 120.500 0.089 0.000 2.476 108 R HA -0.009 4.318 4.340 -0.021 0.000 0.276 108 R C 1.552 177.922 176.300 0.117 0.000 0.941 108 R CA -0.096 56.049 56.100 0.075 0.000 1.088 108 R CB 0.184 30.526 30.300 0.070 0.000 1.216 108 R HN 0.235 nan 8.270 nan 0.000 0.533 109 Y N 1.174 121.489 120.300 0.025 0.000 2.269 109 Y HA 0.078 4.617 4.550 -0.018 0.000 0.294 109 Y C 1.618 177.542 175.900 0.039 0.000 1.120 109 Y CA 0.985 59.104 58.100 0.031 0.000 1.159 109 Y CB -0.027 38.450 38.460 0.029 0.000 1.024 109 Y HN -0.112 nan 8.280 nan 0.000 0.532 110 L N 0.301 121.423 121.223 -0.168 0.000 2.265 110 L HA -0.230 4.098 4.340 -0.021 0.000 0.215 110 L C 2.061 178.851 176.870 -0.133 0.000 1.117 110 L CA 1.444 56.141 54.840 -0.239 0.000 0.782 110 L CB -0.569 41.441 42.059 -0.081 0.000 0.914 110 L HN 0.365 nan 8.230 nan 0.000 0.441 111 Q N -0.211 119.550 119.800 -0.064 0.000 2.245 111 Q HA -0.144 4.184 4.340 -0.021 0.000 0.201 111 Q C 1.882 177.910 176.000 0.046 0.000 0.955 111 Q CA 0.890 56.711 55.803 0.029 0.000 0.870 111 Q CB 0.071 28.820 28.738 0.017 0.000 0.945 111 Q HN 0.533 nan 8.270 nan 0.000 0.461 112 E N 0.805 120.975 120.200 -0.049 0.000 2.152 112 E HA -0.112 4.226 4.350 -0.021 0.000 0.192 112 E C 1.793 178.338 176.600 -0.091 0.000 0.983 112 E CA 0.965 57.341 56.400 -0.041 0.000 0.818 112 E CB 0.021 29.724 29.700 0.004 0.000 0.758 112 E HN 0.525 nan 8.360 nan 0.000 0.467 113 I N -2.029 118.423 120.570 -0.197 0.000 3.883 113 I HA 0.087 4.244 4.170 -0.021 0.000 0.326 113 I C 1.903 177.976 176.117 -0.073 0.000 1.283 113 I CA -0.003 61.199 61.300 -0.163 0.000 1.161 113 I CB -0.037 37.804 38.000 -0.266 0.000 1.012 113 I HN -0.029 nan 8.210 nan 0.000 0.421 114 Y N 2.769 122.991 120.300 -0.130 0.000 2.205 114 Y HA 0.084 4.632 4.550 -0.002 0.000 0.292 114 Y C 1.890 177.755 175.900 -0.059 0.000 1.119 114 Y CA 1.489 59.537 58.100 -0.086 0.000 1.117 114 Y CB -0.418 37.995 38.460 -0.078 0.000 1.037 114 Y HN 0.059 nan 8.280 nan 0.000 0.510 115 N N -0.236 118.327 118.700 -0.228 0.000 2.223 115 N HA -0.168 4.559 4.740 -0.021 0.000 0.185 115 N C 1.998 177.373 175.510 -0.224 0.000 1.016 115 N CA 1.326 54.201 53.050 -0.292 0.000 0.863 115 N CB -0.328 38.146 38.487 -0.021 0.000 0.983 115 N HN 0.353 nan 8.380 nan 0.000 0.429 116 S N 0.434 116.046 115.700 -0.146 0.000 2.368 116 S HA -0.071 4.386 4.470 -0.021 0.000 0.225 116 S C 1.659 176.178 174.600 -0.135 0.000 1.030 116 S CA 1.241 59.377 58.200 -0.107 0.000 0.999 116 S CB -0.337 62.821 63.200 -0.070 0.000 0.844 116 S HN 0.350 nan 8.310 nan 0.000 0.459 117 N N 0.838 119.430 118.700 -0.180 0.000 2.084 117 N HA -0.097 4.630 4.740 -0.021 0.000 0.190 117 N C 1.518 176.909 175.510 -0.198 0.000 1.030 117 N CA 1.338 54.287 53.050 -0.170 0.000 0.849 117 N CB -0.248 38.138 38.487 -0.169 0.000 1.012 117 N HN 0.387 nan 8.380 nan 0.000 0.423 118 N N 1.053 119.562 118.700 -0.318 0.000 2.205 118 N HA -0.179 4.548 4.740 -0.021 0.000 0.186 118 N C 1.743 177.159 175.510 -0.157 0.000 1.015 118 N CA 0.888 53.781 53.050 -0.261 0.000 0.862 118 N CB -0.345 37.929 38.487 -0.355 0.000 0.986 118 N HN 0.315 nan 8.380 nan 0.000 0.429 119 Q N 1.624 121.338 119.800 -0.143 0.000 1.975 119 Q HA -0.072 4.255 4.340 -0.021 0.000 0.205 119 Q C 1.675 177.633 176.000 -0.070 0.000 0.990 119 Q CA 1.759 57.508 55.803 -0.089 0.000 0.845 119 Q CB -0.178 28.515 28.738 -0.074 0.000 0.913 119 Q HN 0.239 nan 8.270 nan 0.000 0.420 120 K N 0.006 120.364 120.400 -0.069 0.000 2.015 120 K HA -0.189 4.118 4.320 -0.021 0.000 0.216 120 K C 2.193 178.763 176.600 -0.050 0.000 1.052 120 K CA 1.907 58.163 56.287 -0.052 0.000 0.937 120 K CB -0.587 31.884 32.500 -0.049 0.000 0.719 120 K HN 0.286 nan 8.250 nan 0.000 0.446 121 I N 1.094 121.627 120.570 -0.061 0.000 2.229 121 I HA -0.336 3.821 4.170 -0.021 0.000 0.250 121 I C 2.196 178.287 176.117 -0.043 0.000 1.096 121 I CA 1.267 62.535 61.300 -0.052 0.000 1.358 121 I CB -0.422 37.539 38.000 -0.065 0.000 1.047 121 I HN 0.012 nan 8.210 nan 0.000 0.422 122 V N 0.920 120.805 119.914 -0.047 0.000 2.548 122 V HA -0.197 3.911 4.120 -0.021 0.000 0.249 122 V C 1.998 178.075 176.094 -0.028 0.000 1.055 122 V CA 1.710 63.988 62.300 -0.037 0.000 1.065 122 V CB -0.719 31.081 31.823 -0.039 0.000 0.681 122 V HN 0.477 nan 8.190 nan 0.000 0.462 123 N N 0.098 118.780 118.700 -0.029 0.000 2.290 123 N HA -0.036 4.692 4.740 -0.021 0.000 0.179 123 N C 1.707 177.205 175.510 -0.020 0.000 1.016 123 N CA 0.822 53.858 53.050 -0.023 0.000 0.871 123 N CB -0.265 38.208 38.487 -0.022 0.000 0.987 123 N HN 0.371 nan 8.380 nan 0.000 0.431 124 L N 1.984 123.194 121.223 -0.022 0.000 2.046 124 L HA -0.081 4.246 4.340 -0.021 0.000 0.208 124 L C 1.896 178.756 176.870 -0.017 0.000 1.077 124 L CA 1.755 56.584 54.840 -0.019 0.000 0.747 124 L CB -0.373 41.674 42.059 -0.021 0.000 0.896 124 L HN -0.036 nan 8.230 nan 0.000 0.432 125 K N -0.590 119.799 120.400 -0.018 0.000 2.097 125 K HA -0.183 4.125 4.320 -0.021 0.000 0.206 125 K C 2.051 178.644 176.600 -0.013 0.000 1.049 125 K CA 1.679 57.957 56.287 -0.015 0.000 0.933 125 K CB -0.125 32.365 32.500 -0.017 0.000 0.717 125 K HN 0.452 nan 8.250 nan 0.000 0.442 126 E N 0.753 120.944 120.200 -0.014 0.000 2.077 126 E HA -0.159 4.178 4.350 -0.021 0.000 0.193 126 E C 1.896 178.490 176.600 -0.010 0.000 0.989 126 E CA 1.169 57.562 56.400 -0.012 0.000 0.800 126 E CB 0.173 29.866 29.700 -0.012 0.000 0.746 126 E HN 0.160 nan 8.360 nan 0.000 0.452 127 K N 0.236 120.630 120.400 -0.011 0.000 2.097 127 K HA -0.113 4.195 4.320 -0.021 0.000 0.206 127 K C 2.130 178.725 176.600 -0.009 0.000 1.049 127 K CA 0.916 57.197 56.287 -0.010 0.000 0.933 127 K CB -0.027 32.468 32.500 -0.010 0.000 0.717 127 K HN 0.023 nan 8.250 nan 0.000 0.442 128 V N 1.459 121.367 119.914 -0.009 0.000 2.332 128 V HA -0.292 3.815 4.120 -0.021 0.000 0.248 128 V C 2.386 178.476 176.094 -0.007 0.000 1.055 128 V CA 2.041 64.336 62.300 -0.008 0.000 1.038 128 V CB -0.731 31.086 31.823 -0.009 0.000 0.651 128 V HN 0.354 nan 8.190 nan 0.000 0.450 129 A N -0.431 122.384 122.820 -0.008 0.000 1.883 129 A HA -0.323 3.985 4.320 -0.021 0.000 0.217 129 A C 2.174 179.754 177.584 -0.006 0.000 1.186 129 A CA 2.162 54.195 52.037 -0.007 0.000 0.624 129 A CB -0.564 18.432 19.000 -0.007 0.000 0.822 129 A HN 0.654 nan 8.150 nan 0.000 0.444 130 Q N -1.099 118.697 119.800 -0.007 0.000 2.181 130 Q HA -0.176 4.152 4.340 -0.021 0.000 0.205 130 Q C 2.065 178.061 176.000 -0.006 0.000 0.980 130 Q CA 1.373 57.172 55.803 -0.006 0.000 0.862 130 Q CB -0.421 28.314 28.738 -0.006 0.000 0.905 130 Q HN 0.608 nan 8.270 nan 0.000 0.429 131 L N 1.176 122.396 121.223 -0.006 0.000 1.994 131 L HA -0.169 4.158 4.340 -0.021 0.000 0.208 131 L C 2.194 179.061 176.870 -0.005 0.000 1.071 131 L CA 1.894 56.731 54.840 -0.005 0.000 0.745 131 L CB -0.517 41.538 42.059 -0.006 0.000 0.892 131 L HN 0.152 nan 8.230 nan 0.000 0.431 132 E N -0.569 119.628 120.200 -0.005 0.000 2.130 132 E HA -0.269 4.068 4.350 -0.021 0.000 0.196 132 E C 2.027 178.625 176.600 -0.005 0.000 0.998 132 E CA 1.225 57.622 56.400 -0.005 0.000 0.806 132 E CB -0.171 29.526 29.700 -0.005 0.000 0.738 132 E HN 0.653 nan 8.360 nan 0.000 0.459 133 A N 0.511 123.328 122.820 -0.005 0.000 2.019 133 A HA -0.154 4.154 4.320 -0.021 0.000 0.219 133 A C 2.000 179.581 177.584 -0.005 0.000 1.164 133 A CA 0.955 52.989 52.037 -0.005 0.000 0.644 133 A CB -0.141 18.856 19.000 -0.005 0.000 0.805 133 A HN 0.182 nan 8.150 nan 0.000 0.449 134 Q N -1.376 118.421 119.800 -0.005 0.000 2.403 134 Q HA 0.063 4.391 4.340 -0.021 0.000 0.203 134 Q C 0.054 176.051 176.000 -0.005 0.000 0.932 134 Q CA 0.390 56.190 55.803 -0.005 0.000 0.945 134 Q CB 0.014 28.749 28.738 -0.005 0.000 1.045 134 Q HN 0.644 nan 8.270 nan 0.000 0.511 135 C N 1.065 120.362 119.300 -0.005 0.000 2.624 135 C HA 0.342 4.790 4.460 -0.021 0.000 0.263 135 C C 1.228 176.215 174.990 -0.004 0.000 1.587 135 C CA -0.570 58.445 59.018 -0.004 0.000 1.718 135 C CB -0.070 27.668 27.740 -0.004 0.000 3.050 135 C HN 0.284 nan 8.230 nan 0.000 0.517 136 Q N 0.278 120.075 119.800 -0.004 0.000 2.316 136 Q HA 0.167 4.494 4.340 -0.021 0.000 0.235 136 Q C 0.596 176.593 176.000 -0.004 0.000 0.863 136 Q CA 0.423 56.223 55.803 -0.004 0.000 0.939 136 Q CB 0.645 29.381 28.738 -0.004 0.000 1.108 136 Q HN 0.668 nan 8.270 nan 0.000 0.522 137 E N 2.152 122.349 120.200 -0.005 0.000 2.374 137 E HA 0.305 4.643 4.350 -0.021 0.000 0.260 137 E C -1.910 174.687 176.600 -0.006 0.000 1.101 137 E CA -1.299 55.097 56.400 -0.006 0.000 0.907 137 E CB 0.133 29.829 29.700 -0.007 0.000 1.014 137 E HN 0.045 nan 8.360 nan 0.000 0.427 138 P HA 0.263 nan 4.420 nan 0.000 0.283 138 P C -0.656 176.640 177.300 -0.007 0.000 1.278 138 P CA -0.590 62.506 63.100 -0.006 0.000 0.834 138 P CB 0.661 32.358 31.700 -0.005 0.000 1.150 139 C N 0.575 119.871 119.300 -0.007 0.000 2.700 139 C HA 0.209 4.656 4.460 -0.021 0.000 0.397 139 C C 0.837 175.821 174.990 -0.010 0.000 1.301 139 C CA 0.040 59.053 59.018 -0.008 0.000 2.219 139 C CB -0.792 26.943 27.740 -0.008 0.000 2.699 139 C HN 0.421 nan 8.230 nan 0.000 0.669 140 K N 1.884 122.276 120.400 -0.012 0.000 2.312 140 K HA 0.181 4.489 4.320 -0.021 0.000 0.287 140 K C -0.236 176.354 176.600 -0.017 0.000 1.062 140 K CA 0.274 56.552 56.287 -0.015 0.000 0.934 140 K CB 0.188 32.678 32.500 -0.016 0.000 1.027 140 K HN 0.584 nan 8.250 nan 0.000 0.478 141 D N 2.143 122.531 120.400 -0.019 0.000 2.277 141 D HA 0.026 4.654 4.640 -0.021 0.000 0.249 141 D C 0.680 176.964 176.300 -0.026 0.000 1.134 141 D CA 0.001 53.989 54.000 -0.021 0.000 0.863 141 D CB 1.413 42.200 40.800 -0.020 0.000 1.143 141 D HN 0.711 nan 8.370 nan 0.000 0.458 142 T N 0.158 114.698 114.554 -0.024 0.000 2.777 142 T HA -0.103 4.234 4.350 -0.021 0.000 0.266 142 T C 1.308 175.990 174.700 -0.030 0.000 1.040 142 T CA 0.404 62.489 62.100 -0.025 0.000 1.141 142 T CB -0.219 68.637 68.868 -0.019 0.000 0.868 142 T HN 0.209 nan 8.240 nan 0.000 0.444 143 V N 2.137 122.033 119.914 -0.030 0.000 2.427 143 V HA 0.434 4.541 4.120 -0.021 0.000 0.268 143 V C -0.721 175.341 176.094 -0.052 0.000 1.046 143 V CA -0.580 61.700 62.300 -0.034 0.000 0.970 143 V CB 0.208 32.014 31.823 -0.029 0.000 1.001 143 V HN 0.551 nan 8.190 nan 0.000 0.476 144 Q N 5.204 124.957 119.800 -0.078 0.000 2.416 144 Q HA 0.689 5.016 4.340 -0.021 0.000 0.279 144 Q C -1.101 174.801 176.000 -0.164 0.000 1.101 144 Q CA -0.845 54.886 55.803 -0.121 0.000 0.830 144 Q CB 3.040 31.684 28.738 -0.157 0.000 1.402 144 Q HN 0.809 nan 8.270 nan 0.000 0.445 145 I N 1.048 121.508 120.570 -0.183 0.000 2.474 145 I HA 0.304 4.462 4.170 -0.021 0.000 0.294 145 I C -0.746 175.207 176.117 -0.274 0.000 1.005 145 I CA -0.891 60.287 61.300 -0.203 0.000 1.113 145 I CB 1.342 39.227 38.000 -0.190 0.000 1.289 145 I HN 0.551 nan 8.210 nan 0.000 0.436 146 H N 3.300 122.128 119.070 -0.405 0.000 2.707 146 H HA 0.072 4.616 4.556 -0.021 0.000 0.359 146 H C 0.023 175.252 175.328 -0.165 0.000 1.113 146 H CA -0.019 55.803 56.048 -0.377 0.000 1.422 146 H CB 0.628 29.913 29.762 -0.795 0.000 1.443 146 H HN 0.523 nan 8.280 nan 0.000 0.591 147 D N 1.362 121.781 120.400 0.031 0.000 2.149 147 D HA -0.020 4.608 4.640 -0.021 0.000 0.201 147 D C 0.032 176.414 176.300 0.136 0.000 0.972 147 D CA 0.545 54.593 54.000 0.080 0.000 0.835 147 D CB -0.069 40.758 40.800 0.045 0.000 0.966 147 D HN 0.383 nan 8.370 nan 0.000 0.476 148 I N 1.045 121.719 120.570 0.173 0.000 2.828 148 I HA -0.023 4.135 4.170 -0.021 0.000 0.292 148 I C 0.937 177.200 176.117 0.243 0.000 1.206 148 I CA 0.700 62.118 61.300 0.196 0.000 1.420 148 I CB -0.064 38.079 38.000 0.239 0.000 1.368 148 I HN -0.137 nan 8.210 nan 0.000 0.556 149 T N 3.464 118.106 114.554 0.147 0.000 2.841 149 T HA 0.953 5.291 4.350 -0.021 0.000 0.276 149 T C -0.201 174.528 174.700 0.049 0.000 1.003 149 T CA -0.030 62.145 62.100 0.125 0.000 0.995 149 T CB 1.510 70.433 68.868 0.093 0.000 1.260 149 T HN 0.990 nan 8.240 nan 0.000 0.581 150 G N 0.348 109.155 108.800 0.012 0.000 2.320 150 G HA2 0.214 4.161 3.960 -0.021 0.000 0.297 150 G HA3 0.214 4.161 3.960 -0.021 0.000 0.297 150 G C -0.043 174.832 174.900 -0.043 0.000 1.344 150 G CA -0.337 44.751 45.100 -0.019 0.000 0.851 150 G HN 0.665 nan 8.290 nan 0.000 0.567 151 K N -0.348 120.031 120.400 -0.034 0.000 2.152 151 K HA 0.040 4.347 4.320 -0.021 0.000 0.206 151 K C 0.559 177.136 176.600 -0.038 0.000 1.048 151 K CA 2.151 58.419 56.287 -0.031 0.000 0.933 151 K CB -0.170 32.328 32.500 -0.003 0.000 0.721 151 K HN 0.755 nan 8.250 nan 0.000 0.447 152 D N -3.948 116.432 120.400 -0.034 0.000 2.769 152 D HA 0.061 4.688 4.640 -0.021 0.000 0.309 152 D C 0.102 176.361 176.300 -0.069 0.000 1.315 152 D CA -0.763 53.225 54.000 -0.020 0.000 0.780 152 D CB 0.108 40.965 40.800 0.095 0.000 1.312 152 D HN -0.193 nan 8.370 nan 0.000 0.437 153 c N -0.672 117.879 118.600 -0.081 0.000 2.409 153 c HA -0.076 4.481 4.570 -0.021 0.000 0.284 153 c C 2.258 176.229 174.090 -0.200 0.000 1.354 153 c CA 1.336 57.548 56.329 -0.194 0.000 1.787 153 c CB -1.137 41.274 42.510 -0.165 0.000 1.900 153 c HN 0.611 nan 8.230 nan 0.000 0.520 154 Q N 1.387 121.106 119.800 -0.135 0.000 2.033 154 Q HA -0.097 4.230 4.340 -0.021 0.000 0.196 154 Q C 1.990 177.910 176.000 -0.133 0.000 0.970 154 Q CA 1.755 57.459 55.803 -0.165 0.000 0.828 154 Q CB -0.648 27.982 28.738 -0.180 0.000 0.895 154 Q HN 0.600 nan 8.270 nan 0.000 0.440 155 D N -0.109 120.237 120.400 -0.090 0.000 2.106 155 D HA -0.199 4.429 4.640 -0.021 0.000 0.191 155 D C 1.911 178.158 176.300 -0.088 0.000 0.997 155 D CA 1.691 55.649 54.000 -0.070 0.000 0.834 155 D CB -0.137 40.638 40.800 -0.042 0.000 0.956 155 D HN 0.407 nan 8.370 nan 0.000 0.448 156 I N 1.097 121.594 120.570 -0.122 0.000 2.127 156 I HA -0.310 3.848 4.170 -0.021 0.000 0.241 156 I C 2.781 178.803 176.117 -0.159 0.000 1.075 156 I CA 1.268 62.480 61.300 -0.147 0.000 1.334 156 I CB -0.468 37.364 38.000 -0.281 0.000 1.040 156 I HN 0.012 nan 8.210 nan 0.000 0.405 157 A N 1.257 123.953 122.820 -0.207 0.000 1.892 157 A HA -0.268 4.039 4.320 -0.021 0.000 0.218 157 A C 2.027 179.545 177.584 -0.110 0.000 1.188 157 A CA 2.331 54.264 52.037 -0.172 0.000 0.631 157 A CB -0.849 18.041 19.000 -0.184 0.000 0.822 157 A HN 0.477 nan 8.150 nan 0.000 0.447 158 N N -0.099 118.540 118.700 -0.102 0.000 2.223 158 N HA -0.119 4.609 4.740 -0.021 0.000 0.185 158 N C 1.440 176.919 175.510 -0.052 0.000 1.016 158 N CA 1.363 54.368 53.050 -0.075 0.000 0.863 158 N CB -0.350 38.093 38.487 -0.073 0.000 0.983 158 N HN 0.577 nan 8.380 nan 0.000 0.429 159 K N -0.407 119.965 120.400 -0.047 0.000 2.442 159 K HA 0.007 4.314 4.320 -0.021 0.000 0.198 159 K C 1.018 177.612 176.600 -0.009 0.000 1.042 159 K CA 0.743 57.017 56.287 -0.022 0.000 0.958 159 K CB 0.211 32.704 32.500 -0.012 0.000 0.766 159 K HN 0.356 nan 8.250 nan 0.000 0.474 160 G N -0.066 108.724 108.800 -0.016 0.000 2.813 160 G HA2 -0.152 3.795 3.960 -0.021 0.000 0.194 160 G HA3 -0.152 3.795 3.960 -0.021 0.000 0.194 160 G C 0.026 174.933 174.900 0.011 0.000 1.010 160 G CA -0.281 44.819 45.100 0.001 0.000 0.771 160 G HN 0.338 nan 8.290 nan 0.000 0.485 161 A N 0.506 123.331 122.820 0.007 0.000 2.573 161 A HA 0.497 4.804 4.320 -0.021 0.000 0.250 161 A C 1.179 178.756 177.584 -0.011 0.000 1.049 161 A CA 1.848 53.900 52.037 0.024 0.000 0.767 161 A CB 0.425 19.364 19.000 -0.101 0.000 0.965 161 A HN 0.413 nan 8.150 nan 0.000 0.514 162 K N 0.590 121.007 120.400 0.029 0.000 2.387 162 K HA 0.079 4.386 4.320 -0.021 0.000 0.197 162 K C 0.848 177.453 176.600 0.008 0.000 1.127 162 K CA 1.257 57.550 56.287 0.009 0.000 0.950 162 K CB 0.274 32.788 32.500 0.024 0.000 1.017 162 K HN 0.918 nan 8.250 nan 0.000 0.519 163 Q N -0.476 119.341 119.800 0.028 0.000 2.297 163 Q HA 0.553 4.880 4.340 -0.021 0.000 0.268 163 Q C -0.824 175.168 176.000 -0.013 0.000 1.045 163 Q CA -0.902 54.912 55.803 0.019 0.000 0.861 163 Q CB 1.861 30.637 28.738 0.063 0.000 1.344 163 Q HN -0.179 nan 8.270 nan 0.000 0.452 164 S N 0.150 115.846 115.700 -0.006 0.000 2.565 164 S HA 0.731 5.188 4.470 -0.021 0.000 0.276 164 S C 0.028 174.652 174.600 0.040 0.000 1.326 164 S CA 0.235 58.410 58.200 -0.042 0.000 1.045 164 S CB 0.883 64.071 63.200 -0.020 0.000 0.918 164 S HN 0.864 nan 8.310 nan 0.000 0.505 165 G N 0.962 109.785 108.800 0.038 0.000 2.317 165 G HA2 0.309 4.256 3.960 -0.021 0.000 0.293 165 G HA3 0.309 4.256 3.960 -0.021 0.000 0.293 165 G C -1.670 173.346 174.900 0.194 0.000 1.287 165 G CA -1.137 44.068 45.100 0.174 0.000 0.850 165 G HN 0.602 nan 8.290 nan 0.000 0.515 166 L N 0.096 121.401 121.223 0.136 0.000 2.397 166 L HA 0.591 4.919 4.340 -0.021 0.000 0.271 166 L C -0.526 176.269 176.870 -0.124 0.000 1.148 166 L CA -0.217 54.653 54.840 0.050 0.000 0.825 166 L CB 0.457 42.480 42.059 -0.060 0.000 1.117 166 L HN 0.543 nan 8.230 nan 0.000 0.456 167 Y N 1.053 121.261 120.300 -0.154 0.000 2.655 167 Y HA 0.484 5.021 4.550 -0.021 0.000 0.336 167 Y C -0.695 175.061 175.900 -0.240 0.000 1.154 167 Y CA -0.721 57.294 58.100 -0.141 0.000 1.055 167 Y CB 1.803 40.204 38.460 -0.098 0.000 1.295 167 Y HN 0.187 nan 8.280 nan 0.000 0.465 168 F N 3.202 123.219 119.950 0.112 0.000 2.411 168 F HA 0.605 5.119 4.527 -0.021 0.000 0.352 168 F C 0.145 175.889 175.800 -0.093 0.000 1.123 168 F CA -1.110 56.877 58.000 -0.021 0.000 1.044 168 F CB 0.866 39.855 39.000 -0.019 0.000 1.135 168 F HN 0.284 nan 8.300 nan 0.000 0.461 169 I N 0.211 120.735 120.570 -0.076 0.000 3.237 169 I HA 0.701 4.858 4.170 -0.021 0.000 0.308 169 I C -1.045 174.852 176.117 -0.366 0.000 1.093 169 I CA -1.143 60.030 61.300 -0.212 0.000 1.001 169 I CB 2.441 40.275 38.000 -0.277 0.000 1.245 169 I HN 0.506 nan 8.210 nan 0.000 0.485 170 K N 2.413 122.653 120.400 -0.267 0.000 2.805 170 K HA 0.432 4.740 4.320 -0.021 0.000 0.276 170 K C -2.866 173.694 176.600 -0.067 0.000 1.209 170 K CA -1.080 55.103 56.287 -0.175 0.000 1.065 170 K CB 1.146 33.598 32.500 -0.080 0.000 1.363 170 K HN 0.373 nan 8.250 nan 0.000 0.546 171 P HA -0.119 nan 4.420 nan 0.000 0.270 171 P C 0.836 178.145 177.300 0.015 0.000 1.216 171 P CA -0.297 62.809 63.100 0.010 0.000 0.788 171 P CB 0.593 32.322 31.700 0.048 0.000 0.883 172 L N 2.481 123.707 121.223 0.004 0.000 1.990 172 L HA -0.209 4.118 4.340 -0.021 0.000 0.213 172 L C 1.663 178.541 176.870 0.014 0.000 1.072 172 L CA 2.089 56.933 54.840 0.006 0.000 0.755 172 L CB -0.669 41.392 42.059 0.003 0.000 0.889 172 L HN 0.295 nan 8.230 nan 0.000 0.432 173 K N -0.380 120.026 120.400 0.011 0.000 2.505 173 K HA 0.235 4.543 4.320 -0.021 0.000 0.192 173 K C 0.516 177.141 176.600 0.041 0.000 1.025 173 K CA 0.185 56.483 56.287 0.019 0.000 1.086 173 K CB -0.044 32.459 32.500 0.005 0.000 0.840 173 K HN 0.383 nan 8.250 nan 0.000 0.514 174 A N 1.335 124.194 122.820 0.065 0.000 2.371 174 A HA 0.113 4.420 4.320 -0.021 0.000 0.257 174 A C 0.621 178.257 177.584 0.086 0.000 1.089 174 A CA -0.479 51.623 52.037 0.109 0.000 0.794 174 A CB 0.310 19.440 19.000 0.216 0.000 1.029 174 A HN 0.172 nan 8.150 nan 0.000 0.488 175 N N 0.067 118.818 118.700 0.085 0.000 2.250 175 N HA -0.035 4.693 4.740 -0.021 0.000 0.181 175 N C 0.526 176.074 175.510 0.064 0.000 1.017 175 N CA 1.039 54.126 53.050 0.061 0.000 0.866 175 N CB 0.071 38.589 38.487 0.052 0.000 0.985 175 N HN 0.785 nan 8.380 nan 0.000 0.429 176 Q N -0.303 119.559 119.800 0.102 0.000 2.553 176 Q HA 0.218 4.546 4.340 -0.021 0.000 0.293 176 Q C -1.290 174.810 176.000 0.166 0.000 1.038 176 Q CA -0.775 55.085 55.803 0.094 0.000 0.777 176 Q CB 2.126 30.911 28.738 0.078 0.000 1.487 176 Q HN 0.115 nan 8.270 nan 0.000 0.426 177 Q N 0.727 120.572 119.800 0.076 0.000 2.299 177 Q HA 0.569 4.896 4.340 -0.021 0.000 0.246 177 Q C -0.949 175.179 176.000 0.214 0.000 0.935 177 Q CA -0.330 55.492 55.803 0.031 0.000 0.887 177 Q CB 0.533 29.212 28.738 -0.100 0.000 1.223 177 Q HN 0.375 nan 8.270 nan 0.000 0.439 178 F N -0.972 119.094 119.950 0.194 0.000 2.613 178 F HA 0.602 5.116 4.527 -0.021 0.000 0.314 178 F C -1.312 174.657 175.800 0.282 0.000 1.075 178 F CA -1.924 56.214 58.000 0.230 0.000 0.945 178 F CB 0.706 39.764 39.000 0.097 0.000 1.310 178 F HN 0.457 nan 8.300 nan 0.000 0.467 179 L N 3.320 124.729 121.223 0.310 0.000 2.397 179 L HA 0.721 5.048 4.340 -0.021 0.000 0.271 179 L C -0.326 176.560 176.870 0.027 0.000 1.148 179 L CA -0.243 54.550 54.840 -0.078 0.000 0.825 179 L CB 1.163 43.070 42.059 -0.252 0.000 1.117 179 L HN 0.777 nan 8.230 nan 0.000 0.456 180 V N 2.124 122.020 119.914 -0.031 0.000 3.159 180 V HA 0.482 4.589 4.120 -0.021 0.000 0.308 180 V C -1.452 174.690 176.094 0.079 0.000 1.190 180 V CA -1.057 61.273 62.300 0.049 0.000 1.037 180 V CB 1.473 33.353 31.823 0.095 0.000 1.060 180 V HN 0.658 nan 8.190 nan 0.000 0.437 181 Y N 1.626 121.917 120.300 -0.015 0.000 2.353 181 Y HA 0.726 5.264 4.550 -0.021 0.000 0.340 181 Y C -0.099 175.857 175.900 0.093 0.000 0.972 181 Y CA -1.062 57.059 58.100 0.036 0.000 1.157 181 Y CB 0.777 39.261 38.460 0.041 0.000 1.157 181 Y HN 0.957 nan 8.280 nan 0.000 0.495 182 c N 6.181 124.521 118.600 -0.433 0.000 2.350 182 c HA 0.386 4.943 4.570 -0.021 0.000 0.348 182 c C -0.028 173.660 174.090 -0.671 0.000 1.260 182 c CA -0.718 55.340 56.329 -0.452 0.000 1.966 182 c CB 0.373 42.571 42.510 -0.520 0.000 2.380 182 c HN 0.856 nan 8.230 nan 0.000 0.535 183 E N 2.940 122.916 120.200 -0.373 0.000 2.145 183 E HA 0.632 4.969 4.350 -0.021 0.000 0.270 183 E C -1.326 175.239 176.600 -0.060 0.000 0.906 183 E CA -0.279 55.985 56.400 -0.228 0.000 0.761 183 E CB 0.718 30.373 29.700 -0.074 0.000 1.116 183 E HN 0.641 nan 8.360 nan 0.000 0.408 184 I N 4.422 124.950 120.570 -0.069 0.000 2.447 184 I HA 0.229 4.386 4.170 -0.021 0.000 0.287 184 I C -0.465 175.653 176.117 0.002 0.000 1.023 184 I CA -1.030 60.248 61.300 -0.037 0.000 1.083 184 I CB 1.623 39.564 38.000 -0.099 0.000 1.245 184 I HN 0.567 nan 8.210 nan 0.000 0.434 185 D N 4.002 124.422 120.400 0.033 0.000 2.466 185 D HA 0.273 4.901 4.640 -0.021 0.000 0.262 185 D C 1.247 177.549 176.300 0.004 0.000 1.177 185 D CA -0.654 53.364 54.000 0.030 0.000 1.035 185 D CB 0.839 41.677 40.800 0.064 0.000 1.105 185 D HN 0.547 nan 8.370 nan 0.000 0.551 186 G N -1.409 107.393 108.800 0.003 0.000 2.848 186 G HA2 -0.061 3.886 3.960 -0.021 0.000 0.208 186 G HA3 -0.061 3.886 3.960 -0.021 0.000 0.208 186 G C 0.870 175.762 174.900 -0.013 0.000 1.152 186 G CA -0.005 45.092 45.100 -0.006 0.000 0.789 186 G HN 0.357 nan 8.290 nan 0.000 0.531 187 S N -0.576 115.116 115.700 -0.014 0.000 2.503 187 S HA 0.342 4.799 4.470 -0.021 0.000 0.217 187 S C 1.722 176.293 174.600 -0.048 0.000 0.999 187 S CA 0.646 58.829 58.200 -0.028 0.000 0.914 187 S CB 0.363 63.549 63.200 -0.022 0.000 0.782 187 S HN 1.083 nan 8.310 nan 0.000 0.520 188 G N 2.088 110.857 108.800 -0.052 0.000 2.131 188 G HA2 -0.192 3.756 3.960 -0.021 0.000 0.201 188 G HA3 -0.192 3.756 3.960 -0.021 0.000 0.201 188 G C -0.445 174.386 174.900 -0.115 0.000 1.000 188 G CA -0.617 44.438 45.100 -0.075 0.000 0.680 188 G HN 0.503 nan 8.290 nan 0.000 0.514 189 N N 0.230 118.859 118.700 -0.117 0.000 2.456 189 N HA 0.534 5.262 4.740 -0.021 0.000 0.288 189 N C 0.419 175.802 175.510 -0.211 0.000 1.059 189 N CA 0.077 52.998 53.050 -0.215 0.000 0.946 189 N CB 1.347 39.689 38.487 -0.242 0.000 1.150 189 N HN 0.310 nan 8.380 nan 0.000 0.479 190 G N 2.125 110.746 108.800 -0.299 0.000 3.102 190 G HA2 0.230 4.177 3.960 -0.021 0.000 0.345 190 G HA3 0.230 4.177 3.960 -0.021 0.000 0.345 190 G C -1.025 173.749 174.900 -0.209 0.000 1.200 190 G CA -0.534 44.427 45.100 -0.232 0.000 1.163 190 G HN 0.524 nan 8.290 nan 0.000 0.465 191 W N 1.516 122.736 121.300 -0.134 0.000 2.238 191 W HA 0.417 5.064 4.660 -0.021 0.000 0.321 191 W C 0.421 176.894 176.519 -0.077 0.000 1.293 191 W CA -0.296 56.997 57.345 -0.086 0.000 1.204 191 W CB 1.305 30.710 29.460 -0.091 0.000 1.167 191 W HN 0.203 nan 8.180 nan 0.000 0.553 192 T N 3.117 117.827 114.554 0.260 0.000 2.853 192 T HA 0.312 4.649 4.350 -0.021 0.000 0.317 192 T C -0.158 174.696 174.700 0.257 0.000 1.059 192 T CA -0.680 61.542 62.100 0.203 0.000 0.954 192 T CB 0.172 69.170 68.868 0.216 0.000 0.994 192 T HN 0.073 nan 8.240 nan 0.000 0.479 193 V N 4.988 125.046 119.914 0.240 0.000 2.637 193 V HA 0.213 4.321 4.120 -0.021 0.000 0.296 193 V C 0.736 177.012 176.094 0.303 0.000 1.046 193 V CA 0.054 62.477 62.300 0.205 0.000 1.066 193 V CB 0.021 32.047 31.823 0.339 0.000 0.968 193 V HN 0.959 nan 8.190 nan 0.000 0.483 194 F N 1.171 121.150 119.950 0.047 0.000 2.784 194 F HA 0.499 5.013 4.527 -0.021 0.000 0.323 194 F C 0.292 175.857 175.800 -0.392 0.000 1.085 194 F CA -0.183 57.764 58.000 -0.087 0.000 1.196 194 F CB 0.288 39.151 39.000 -0.230 0.000 1.053 194 F HN 0.420 nan 8.300 nan 0.000 0.578 195 Q N 2.030 121.476 119.800 -0.590 0.000 2.421 195 Q HA 0.595 4.923 4.340 -0.021 0.000 0.280 195 Q C -1.839 173.848 176.000 -0.521 0.000 1.085 195 Q CA -0.523 55.067 55.803 -0.354 0.000 0.807 195 Q CB 2.833 31.556 28.738 -0.025 0.000 1.405 195 Q HN 0.314 nan 8.270 nan 0.000 0.419 196 K N 1.634 121.805 120.400 -0.383 0.000 2.583 196 K HA 0.493 4.800 4.320 -0.021 0.000 0.260 196 K C -1.808 174.717 176.600 -0.125 0.000 0.931 196 K CA -0.395 55.691 56.287 -0.335 0.000 0.849 196 K CB 1.087 33.269 32.500 -0.529 0.000 1.347 196 K HN 0.485 nan 8.250 nan 0.000 0.425 197 R N 3.597 124.025 120.500 -0.120 0.000 2.725 197 R HA 0.591 4.919 4.340 -0.021 0.000 0.277 197 R C -0.408 175.881 176.300 -0.018 0.000 0.987 197 R CA -0.833 55.236 56.100 -0.051 0.000 0.901 197 R CB 1.153 31.407 30.300 -0.077 0.000 1.207 197 R HN 0.642 nan 8.270 nan 0.000 0.463 198 L N -1.927 119.303 121.223 0.011 0.000 4.747 198 L HA 0.356 4.684 4.340 -0.021 0.000 0.474 198 L C 0.026 176.831 176.870 -0.107 0.000 0.968 198 L CA 0.224 55.046 54.840 -0.030 0.000 1.822 198 L CB 0.033 42.048 42.059 -0.074 0.000 1.767 198 L HN 0.594 nan 8.230 nan 0.000 0.617 199 D N -1.268 118.869 120.400 -0.439 0.000 2.424 199 D HA 0.267 4.894 4.640 -0.021 0.000 0.428 199 D C 1.328 176.922 176.300 -1.177 0.000 1.148 199 D CA 0.603 54.220 54.000 -0.639 0.000 0.986 199 D CB -0.271 40.383 40.800 -0.243 0.000 1.461 199 D HN 0.518 nan 8.370 nan 0.000 0.447 200 G N 0.786 108.743 108.800 -1.404 0.000 2.153 200 G HA2 -0.344 3.604 3.960 -0.021 0.000 0.252 200 G HA3 -0.344 3.604 3.960 -0.021 0.000 0.252 200 G C 1.189 175.938 174.900 -0.252 0.000 0.994 200 G CA 1.158 45.784 45.100 -0.790 0.000 0.698 200 G HN 0.980 nan 8.290 nan 0.000 0.521 201 S N -1.856 113.736 115.700 -0.181 0.000 2.447 201 S HA 0.322 4.779 4.470 -0.021 0.000 0.233 201 S C 0.949 175.571 174.600 0.037 0.000 1.006 201 S CA 1.075 59.241 58.200 -0.055 0.000 0.957 201 S CB 0.418 63.590 63.200 -0.046 0.000 0.773 201 S HN 0.946 nan 8.310 nan 0.000 0.507 202 V N 2.468 122.457 119.914 0.125 0.000 2.513 202 V HA 0.422 4.530 4.120 -0.021 0.000 0.299 202 V C -0.487 175.745 176.094 0.231 0.000 1.035 202 V CA -1.032 61.378 62.300 0.184 0.000 0.889 202 V CB 1.668 33.653 31.823 0.270 0.000 0.988 202 V HN 0.254 nan 8.190 nan 0.000 0.440 203 D N 2.444 122.885 120.400 0.069 0.000 2.295 203 D HA 0.235 4.863 4.640 -0.021 0.000 0.248 203 D C 0.013 176.277 176.300 -0.061 0.000 1.154 203 D CA -0.127 53.903 54.000 0.049 0.000 0.857 203 D CB 1.073 41.843 40.800 -0.050 0.000 1.117 203 D HN 0.362 nan 8.370 nan 0.000 0.468 204 F N 2.157 122.081 119.950 -0.044 0.000 2.660 204 F HA 0.158 4.672 4.527 -0.021 0.000 0.302 204 F C 1.425 177.214 175.800 -0.019 0.000 1.103 204 F CA -0.144 57.844 58.000 -0.020 0.000 1.340 204 F CB 0.105 39.229 39.000 0.207 0.000 1.048 204 F HN 0.202 nan 8.300 nan 0.000 0.551 205 K N 2.080 122.506 120.400 0.043 0.000 2.184 205 K HA 0.175 4.483 4.320 -0.021 0.000 0.259 205 K C -0.402 176.197 176.600 -0.001 0.000 1.119 205 K CA -0.130 56.211 56.287 0.089 0.000 0.991 205 K CB -0.074 32.452 32.500 0.043 0.000 1.522 205 K HN -0.174 nan 8.250 nan 0.000 0.405 206 K N 1.621 122.054 120.400 0.054 0.000 2.395 206 K HA 0.260 4.568 4.320 -0.021 0.000 0.245 206 K C -0.214 176.602 176.600 0.360 0.000 1.017 206 K CA -0.963 55.303 56.287 -0.035 0.000 0.852 206 K CB 1.111 33.198 32.500 -0.688 0.000 1.311 206 K HN 0.629 nan 8.250 nan 0.000 0.452 207 N N -1.164 117.722 118.700 0.310 0.000 2.431 207 N HA 0.097 4.824 4.740 -0.021 0.000 0.289 207 N C 1.045 176.731 175.510 0.294 0.000 1.277 207 N CA -0.563 52.633 53.050 0.243 0.000 0.972 207 N CB 0.154 38.738 38.487 0.162 0.000 1.143 207 N HN 0.669 nan 8.380 nan 0.000 0.578 208 W N 0.171 121.466 121.300 -0.008 0.000 2.322 208 W HA -0.189 4.458 4.660 -0.021 0.000 0.326 208 W C 1.643 178.240 176.519 0.131 0.000 1.224 208 W CA 1.324 58.716 57.345 0.078 0.000 1.257 208 W CB -0.478 28.972 29.460 -0.016 0.000 1.174 208 W HN 0.430 nan 8.180 nan 0.000 0.460 209 I N 1.020 121.712 120.570 0.204 0.000 2.113 209 I HA -0.470 3.688 4.170 -0.021 0.000 0.242 209 I C 2.672 178.795 176.117 0.011 0.000 1.057 209 I CA 2.178 63.523 61.300 0.076 0.000 1.314 209 I CB -0.916 37.154 38.000 0.117 0.000 1.022 209 I HN 0.205 nan 8.210 nan 0.000 0.408 210 Q N -0.598 119.234 119.800 0.053 0.000 2.096 210 Q HA -0.254 4.074 4.340 -0.021 0.000 0.204 210 Q C 2.191 178.247 176.000 0.094 0.000 0.982 210 Q CA 1.880 57.715 55.803 0.054 0.000 0.850 210 Q CB -0.278 28.441 28.738 -0.032 0.000 0.901 210 Q HN 0.525 nan 8.270 nan 0.000 0.422 211 Y N 0.863 121.189 120.300 0.044 0.000 2.373 211 Y HA -0.146 4.392 4.550 -0.021 0.000 0.293 211 Y C 2.339 178.059 175.900 -0.300 0.000 1.129 211 Y CA 1.156 59.213 58.100 -0.072 0.000 1.226 211 Y CB 0.082 38.459 38.460 -0.138 0.000 1.000 211 Y HN 0.016 nan 8.280 nan 0.000 0.549 212 K N -0.010 120.212 120.400 -0.297 0.000 2.076 212 K HA -0.126 4.182 4.320 -0.021 0.000 0.204 212 K C 1.566 178.011 176.600 -0.258 0.000 1.051 212 K CA 1.442 57.455 56.287 -0.456 0.000 0.949 212 K CB 0.119 32.388 32.500 -0.385 0.000 0.726 212 K HN 0.088 nan 8.250 nan 0.000 0.443 213 E N 0.134 120.258 120.200 -0.127 0.000 2.170 213 E HA 0.097 4.435 4.350 -0.021 0.000 0.191 213 E C 0.598 177.147 176.600 -0.084 0.000 0.981 213 E CA 0.948 57.291 56.400 -0.095 0.000 0.830 213 E CB 0.408 30.085 29.700 -0.038 0.000 0.775 213 E HN 0.517 nan 8.360 nan 0.000 0.470 214 G N 0.833 109.623 108.800 -0.016 0.000 2.674 214 G HA2 0.050 3.997 3.960 -0.021 0.000 0.686 214 G HA3 0.050 3.997 3.960 -0.021 0.000 0.686 214 G C -0.616 174.278 174.900 -0.011 0.000 1.195 214 G CA -0.450 44.616 45.100 -0.057 0.000 0.776 214 G HN 0.121 nan 8.290 nan 0.000 0.654 215 F N -0.550 119.377 119.950 -0.038 0.000 2.726 215 F HA 0.967 5.481 4.527 -0.021 0.000 0.324 215 F C 0.906 176.653 175.800 -0.088 0.000 1.140 215 F CA -0.388 57.527 58.000 -0.141 0.000 0.964 215 F CB 0.976 39.818 39.000 -0.263 0.000 1.399 215 F HN 2.439 nan 8.300 nan 0.000 0.491 216 G N 0.403 109.276 108.800 0.122 0.000 2.660 216 G HA2 0.160 4.108 3.960 -0.021 0.000 0.215 216 G HA3 0.160 4.108 3.960 -0.021 0.000 0.215 216 G C -1.902 172.907 174.900 -0.152 0.000 1.345 216 G CA -0.445 44.722 45.100 0.112 0.000 0.877 216 G HN 1.238 nan 8.290 nan 0.000 0.549 217 H N -1.424 117.700 119.070 0.090 0.000 2.821 217 H HA 0.719 5.263 4.556 -0.021 0.000 0.373 217 H C 0.012 175.257 175.328 -0.138 0.000 1.165 217 H CA -0.746 55.289 56.048 -0.022 0.000 1.154 217 H CB 1.566 31.324 29.762 -0.007 0.000 1.765 217 H HN 0.532 nan 8.280 nan 0.000 0.549 218 L N 2.137 123.284 121.223 -0.127 0.000 2.282 218 L HA 0.481 4.809 4.340 -0.021 0.000 0.288 218 L C -0.305 176.483 176.870 -0.138 0.000 1.033 218 L CA -0.649 54.010 54.840 -0.301 0.000 0.807 218 L CB 1.123 42.979 42.059 -0.338 0.000 1.209 218 L HN 0.666 nan 8.230 nan 0.000 0.423 219 S N 1.657 117.261 115.700 -0.161 0.000 2.482 219 S HA 0.505 4.962 4.470 -0.021 0.000 0.303 219 S C -2.267 172.284 174.600 -0.083 0.000 1.091 219 S CA -1.521 56.617 58.200 -0.104 0.000 1.057 219 S CB 2.086 65.228 63.200 -0.096 0.000 1.031 219 S HN 0.304 nan 8.310 nan 0.000 0.485 220 P HA -0.079 nan 4.420 nan 0.000 0.218 220 P C 1.339 178.728 177.300 0.150 0.000 1.148 220 P CA 1.320 64.493 63.100 0.121 0.000 0.822 220 P CB -0.243 31.505 31.700 0.080 0.000 0.784 221 T N -4.644 109.931 114.554 0.034 0.000 3.219 221 T HA 0.286 4.623 4.350 -0.021 0.000 0.249 221 T C 1.226 175.889 174.700 -0.062 0.000 1.099 221 T CA 0.102 62.218 62.100 0.027 0.000 0.988 221 T CB -1.416 67.453 68.868 0.002 0.000 0.999 221 T HN 0.229 nan 8.240 nan 0.000 0.550 222 G N 2.379 110.997 108.800 -0.303 0.000 2.357 222 G HA2 -0.228 3.719 3.960 -0.021 0.000 0.282 222 G HA3 -0.228 3.719 3.960 -0.021 0.000 0.282 222 G C 0.421 175.169 174.900 -0.254 0.000 0.910 222 G CA 0.548 45.248 45.100 -0.667 0.000 1.267 222 G HN 1.156 nan 8.290 nan 0.000 0.476 223 T N -2.739 111.718 114.554 -0.162 0.000 3.442 223 T HA 0.548 4.886 4.350 -0.021 0.000 0.295 223 T C 0.310 174.982 174.700 -0.047 0.000 1.007 223 T CA 0.542 62.592 62.100 -0.084 0.000 0.962 223 T CB 0.607 69.438 68.868 -0.061 0.000 1.187 223 T HN 1.342 nan 8.240 nan 0.000 0.490 224 T N -1.337 113.213 114.554 -0.007 0.000 2.909 224 T HA 0.580 4.918 4.350 -0.021 0.000 0.299 224 T C -0.905 173.917 174.700 0.203 0.000 1.073 224 T CA -0.861 61.285 62.100 0.076 0.000 0.999 224 T CB 2.105 71.023 68.868 0.084 0.000 1.098 224 T HN 0.232 nan 8.240 nan 0.000 0.477 225 E N 1.734 122.056 120.200 0.203 0.000 2.316 225 E HA 0.550 4.888 4.350 -0.021 0.000 0.275 225 E C -0.695 176.165 176.600 0.434 0.000 1.029 225 E CA -0.441 56.122 56.400 0.272 0.000 0.871 225 E CB 0.639 30.524 29.700 0.308 0.000 1.022 225 E HN 0.667 nan 8.360 nan 0.000 0.418 226 F N -0.018 120.103 119.950 0.286 0.000 2.773 226 F HA 0.513 5.027 4.527 -0.021 0.000 0.314 226 F C -2.096 173.792 175.800 0.147 0.000 1.160 226 F CA -1.274 56.797 58.000 0.118 0.000 0.920 226 F CB 1.303 40.312 39.000 0.015 0.000 1.323 226 F HN 0.491 nan 8.300 nan 0.000 0.457 227 W N 5.035 126.183 121.300 -0.253 0.000 2.631 227 W HA 0.360 5.007 4.660 -0.021 0.000 0.321 227 W C -0.413 176.002 176.519 -0.173 0.000 1.004 227 W CA -0.894 56.248 57.345 -0.339 0.000 1.291 227 W CB 1.991 30.875 29.460 -0.959 0.000 1.300 227 W HN 0.868 nan 8.180 nan 0.000 0.422 228 L N 5.155 126.276 121.223 -0.170 0.000 2.051 228 L HA 0.061 4.389 4.340 -0.021 0.000 0.214 228 L C 0.999 177.694 176.870 -0.292 0.000 1.076 228 L CA 2.977 57.742 54.840 -0.125 0.000 0.758 228 L CB -0.783 41.273 42.059 -0.006 0.000 0.890 228 L HN 0.722 nan 8.230 nan 0.000 0.433 229 G N -1.953 106.540 108.800 -0.511 0.000 3.101 229 G HA2 -0.172 3.775 3.960 -0.021 0.000 0.672 229 G HA3 -0.172 3.775 3.960 -0.021 0.000 0.672 229 G C 0.189 174.842 174.900 -0.412 0.000 1.331 229 G CA -0.045 44.903 45.100 -0.254 0.000 0.925 229 G HN 0.315 nan 8.290 nan 0.000 0.596 230 N N 0.235 118.649 118.700 -0.477 0.000 2.094 230 N HA -0.218 4.509 4.740 -0.021 0.000 0.191 230 N C 1.951 177.048 175.510 -0.688 0.000 1.023 230 N CA 1.612 54.139 53.050 -0.873 0.000 0.857 230 N CB 0.027 37.387 38.487 -1.879 0.000 1.013 230 N HN 0.625 nan 8.380 nan 0.000 0.426 231 E N 1.595 121.478 120.200 -0.529 0.000 2.051 231 E HA -0.145 4.193 4.350 -0.021 0.000 0.192 231 E C 1.580 178.084 176.600 -0.160 0.000 0.991 231 E CA 1.490 57.821 56.400 -0.115 0.000 0.799 231 E CB 0.099 29.751 29.700 -0.080 0.000 0.748 231 E HN 0.241 nan 8.360 nan 0.000 0.449 232 K N -0.063 120.108 120.400 -0.382 0.000 2.002 232 K HA -0.072 4.236 4.320 -0.021 0.000 0.209 232 K C 2.272 178.741 176.600 -0.218 0.000 1.048 232 K CA 1.701 57.673 56.287 -0.524 0.000 0.930 232 K CB -0.330 31.662 32.500 -0.847 0.000 0.714 232 K HN 0.187 nan 8.250 nan 0.000 0.438 233 I N 0.615 121.027 120.570 -0.264 0.000 2.248 233 I HA -0.326 3.832 4.170 -0.021 0.000 0.248 233 I C 2.581 178.637 176.117 -0.101 0.000 1.107 233 I CA 1.513 62.670 61.300 -0.239 0.000 1.373 233 I CB -0.513 37.183 38.000 -0.507 0.000 1.055 233 I HN 0.297 nan 8.210 nan 0.000 0.418 234 H N 1.647 120.636 119.070 -0.135 0.000 2.293 234 H HA -0.122 4.421 4.556 -0.021 0.000 0.300 234 H C 2.134 177.430 175.328 -0.053 0.000 1.082 234 H CA 1.777 57.798 56.048 -0.044 0.000 1.308 234 H CB -0.380 29.438 29.762 0.093 0.000 1.375 234 H HN 0.168 nan 8.280 nan 0.000 0.495 235 L N -0.117 120.949 121.223 -0.262 0.000 2.013 235 L HA -0.199 4.129 4.340 -0.021 0.000 0.212 235 L C 2.673 179.422 176.870 -0.200 0.000 1.073 235 L CA 1.709 56.395 54.840 -0.258 0.000 0.753 235 L CB -0.530 41.516 42.059 -0.023 0.000 0.890 235 L HN 0.353 nan 8.230 nan 0.000 0.432 236 I N -0.178 120.314 120.570 -0.129 0.000 2.179 236 I HA -0.266 3.891 4.170 -0.021 0.000 0.242 236 I C 2.603 178.394 176.117 -0.544 0.000 1.088 236 I CA 1.733 62.897 61.300 -0.227 0.000 1.357 236 I CB -0.442 37.485 38.000 -0.121 0.000 1.051 236 I HN 0.338 nan 8.210 nan 0.000 0.409 237 S N -0.671 114.780 115.700 -0.416 0.000 2.607 237 S HA -0.033 4.425 4.470 -0.021 0.000 0.224 237 S C 1.271 175.728 174.600 -0.238 0.000 0.969 237 S CA 0.699 58.673 58.200 -0.376 0.000 0.927 237 S CB -0.671 62.457 63.200 -0.119 0.000 0.772 237 S HN 0.565 nan 8.310 nan 0.000 0.533 238 T N -1.282 113.115 114.554 -0.263 0.000 3.415 238 T HA 0.353 4.691 4.350 -0.021 0.000 0.282 238 T C -0.207 174.411 174.700 -0.137 0.000 1.007 238 T CA -0.671 61.321 62.100 -0.179 0.000 0.958 238 T CB -0.122 68.611 68.868 -0.225 0.000 1.171 238 T HN 0.309 nan 8.240 nan 0.000 0.500 239 Q N 1.403 121.139 119.800 -0.107 0.000 2.373 239 Q HA 0.318 4.645 4.340 -0.021 0.000 0.255 239 Q C 0.315 176.316 176.000 0.001 0.000 0.980 239 Q CA -0.365 55.411 55.803 -0.046 0.000 0.882 239 Q CB 0.862 29.593 28.738 -0.012 0.000 1.249 239 Q HN 0.457 nan 8.270 nan 0.000 0.438 240 S N 1.747 117.449 115.700 0.004 0.000 3.361 240 S HA 0.017 4.474 4.470 -0.021 0.000 0.396 240 S C 0.280 174.900 174.600 0.032 0.000 1.165 240 S CA 0.531 58.740 58.200 0.015 0.000 1.192 240 S CB -0.760 62.448 63.200 0.013 0.000 0.843 240 S HN 0.802 nan 8.310 nan 0.000 0.528 241 A N 4.952 127.794 122.820 0.036 0.000 2.560 241 A HA -0.181 4.126 4.320 -0.021 0.000 0.299 241 A C 0.208 177.834 177.584 0.070 0.000 1.484 241 A CA 1.172 53.238 52.037 0.048 0.000 0.749 241 A CB -2.104 16.918 19.000 0.038 0.000 1.072 241 A HN 0.895 nan 8.150 nan 0.000 0.426 242 I N 1.338 121.970 120.570 0.103 0.000 2.521 242 I HA 0.255 4.413 4.170 -0.021 0.000 0.277 242 I C -2.128 174.119 176.117 0.216 0.000 1.054 242 I CA -1.985 59.403 61.300 0.148 0.000 1.117 242 I CB 1.887 40.003 38.000 0.193 0.000 1.217 242 I HN 0.236 nan 8.210 nan 0.000 0.469 243 P HA 0.007 nan 4.420 nan 0.000 0.263 243 P C -1.310 176.127 177.300 0.227 0.000 1.195 243 P CA 0.487 63.694 63.100 0.178 0.000 0.762 243 P CB 0.598 32.394 31.700 0.160 0.000 0.799 244 Y N 1.832 122.204 120.300 0.120 0.000 2.528 244 Y HA 0.583 5.120 4.550 -0.021 0.000 0.335 244 Y C 0.462 176.498 175.900 0.226 0.000 1.093 244 Y CA -0.387 57.821 58.100 0.181 0.000 1.134 244 Y CB 2.119 40.709 38.460 0.217 0.000 1.253 244 Y HN 0.518 nan 8.280 nan 0.000 0.478 245 A N 2.508 125.505 122.820 0.295 0.000 2.413 245 A HA 0.751 5.058 4.320 -0.021 0.000 0.307 245 A C -2.196 175.574 177.584 0.309 0.000 1.087 245 A CA -0.696 51.528 52.037 0.311 0.000 0.750 245 A CB 1.454 20.655 19.000 0.336 0.000 1.296 245 A HN 0.647 nan 8.150 nan 0.000 0.423 246 L N 0.943 122.316 121.223 0.250 0.000 2.341 246 L HA 0.796 5.123 4.340 -0.021 0.000 0.278 246 L C -0.194 176.773 176.870 0.162 0.000 1.005 246 L CA -0.293 54.590 54.840 0.072 0.000 0.818 246 L CB 1.554 43.464 42.059 -0.249 0.000 1.259 246 L HN 0.813 nan 8.230 nan 0.000 0.418 247 R N 3.573 124.113 120.500 0.068 0.000 2.664 247 R HA 0.861 5.188 4.340 -0.021 0.000 0.286 247 R C -1.846 174.310 176.300 -0.239 0.000 0.967 247 R CA -0.701 55.338 56.100 -0.101 0.000 0.933 247 R CB 1.940 32.022 30.300 -0.363 0.000 1.146 247 R HN 0.555 nan 8.270 nan 0.000 0.468 248 V N 3.741 123.481 119.914 -0.290 0.000 2.447 248 V HA 0.276 4.384 4.120 -0.021 0.000 0.292 248 V C -0.959 174.827 176.094 -0.512 0.000 1.021 248 V CA -0.718 61.330 62.300 -0.420 0.000 0.850 248 V CB 1.571 33.066 31.823 -0.546 0.000 1.005 248 V HN 0.841 nan 8.190 nan 0.000 0.426 249 E N 4.599 124.513 120.200 -0.477 0.000 2.191 249 E HA 0.688 5.026 4.350 -0.021 0.000 0.278 249 E C -1.305 175.007 176.600 -0.481 0.000 0.972 249 E CA -0.721 55.395 56.400 -0.474 0.000 0.804 249 E CB 2.317 31.778 29.700 -0.397 0.000 1.110 249 E HN 0.333 nan 8.360 nan 0.000 0.394 250 L N 1.613 122.499 121.223 -0.562 0.000 2.279 250 L HA 0.514 4.842 4.340 -0.021 0.000 0.262 250 L C -0.408 176.221 176.870 -0.402 0.000 1.019 250 L CA -0.594 53.952 54.840 -0.491 0.000 0.823 250 L CB 1.550 43.254 42.059 -0.591 0.000 1.358 250 L HN 0.549 nan 8.230 nan 0.000 0.432 251 E N 0.286 120.369 120.200 -0.195 0.000 2.349 251 E HA 0.279 4.616 4.350 -0.021 0.000 0.290 251 E C -1.718 174.921 176.600 0.065 0.000 0.901 251 E CA -0.592 55.774 56.400 -0.057 0.000 0.800 251 E CB 1.308 30.922 29.700 -0.143 0.000 1.303 251 E HN 0.738 nan 8.360 nan 0.000 0.397 252 D N 1.822 122.447 120.400 0.375 0.000 2.393 252 D HA 0.020 4.648 4.640 -0.021 0.000 0.246 252 D C 0.270 176.670 176.300 0.166 0.000 1.275 252 D CA -0.219 54.038 54.000 0.428 0.000 0.979 252 D CB 0.391 41.539 40.800 0.580 0.000 1.101 252 D HN 0.449 nan 8.370 nan 0.000 0.505 253 W N -0.994 120.446 121.300 0.234 0.000 3.434 253 W HA 0.229 4.877 4.660 -0.021 0.000 0.297 253 W C 0.340 176.943 176.519 0.140 0.000 1.295 253 W CA -0.363 57.068 57.345 0.144 0.000 1.731 253 W CB -0.457 29.074 29.460 0.118 0.000 1.070 253 W HN 0.257 nan 8.180 nan 0.000 0.726 254 N N -0.455 118.419 118.700 0.290 0.000 2.299 254 N HA 0.150 4.878 4.740 -0.021 0.000 0.246 254 N C 1.444 177.034 175.510 0.134 0.000 1.254 254 N CA 0.728 53.893 53.050 0.192 0.000 0.879 254 N CB 1.063 39.647 38.487 0.162 0.000 1.214 254 N HN 0.186 nan 8.380 nan 0.000 0.510 255 G N 1.625 110.494 108.800 0.114 0.000 2.267 255 G HA2 -0.335 3.612 3.960 -0.021 0.000 0.257 255 G HA3 -0.335 3.612 3.960 -0.021 0.000 0.257 255 G C 0.164 175.123 174.900 0.098 0.000 0.998 255 G CA -0.113 45.033 45.100 0.077 0.000 0.620 255 G HN 0.356 nan 8.290 nan 0.000 0.529 256 R N 1.571 122.172 120.500 0.169 0.000 2.347 256 R HA 0.482 4.810 4.340 -0.021 0.000 0.304 256 R C 0.345 176.810 176.300 0.275 0.000 1.072 256 R CA 0.693 56.933 56.100 0.233 0.000 0.980 256 R CB 0.594 31.079 30.300 0.308 0.000 0.986 256 R HN 0.444 nan 8.270 nan 0.000 0.448 257 T N -0.894 113.717 114.554 0.095 0.000 2.863 257 T HA 0.526 4.863 4.350 -0.021 0.000 0.285 257 T C 0.011 174.542 174.700 -0.282 0.000 1.009 257 T CA -0.845 61.176 62.100 -0.132 0.000 0.989 257 T CB 1.800 70.575 68.868 -0.155 0.000 1.004 257 T HN 0.573 nan 8.240 nan 0.000 0.455 258 S N 1.364 116.643 115.700 -0.702 0.000 2.709 258 S HA 0.935 5.393 4.470 -0.021 0.000 0.302 258 S C -0.292 173.936 174.600 -0.620 0.000 1.127 258 S CA -0.674 57.081 58.200 -0.741 0.000 0.905 258 S CB 1.646 63.936 63.200 -1.517 0.000 1.151 258 S HN 1.426 nan 8.310 nan 0.000 0.510 259 T N -2.825 111.457 114.554 -0.454 0.000 2.868 259 T HA 0.797 5.134 4.350 -0.021 0.000 0.306 259 T C -1.267 173.284 174.700 -0.249 0.000 1.224 259 T CA -0.662 61.210 62.100 -0.380 0.000 1.012 259 T CB 1.374 70.066 68.868 -0.293 0.000 1.221 259 T HN 1.677 nan 8.240 nan 0.000 0.499 260 A N 2.117 124.807 122.820 -0.218 0.000 2.414 260 A HA 0.690 4.998 4.320 -0.021 0.000 0.286 260 A C -1.432 176.120 177.584 -0.054 0.000 1.073 260 A CA -0.777 51.265 52.037 0.009 0.000 0.727 260 A CB 1.016 20.128 19.000 0.188 0.000 1.215 260 A HN 0.814 nan 8.150 nan 0.000 0.430 261 D N 0.873 121.161 120.400 -0.187 0.000 2.168 261 D HA 0.591 5.219 4.640 -0.021 0.000 0.246 261 D C -1.263 174.819 176.300 -0.362 0.000 1.050 261 D CA 0.526 54.435 54.000 -0.150 0.000 0.857 261 D CB 0.996 41.742 40.800 -0.091 0.000 1.169 261 D HN 0.424 nan 8.370 nan 0.000 0.453 262 Y N 0.515 120.843 120.300 0.047 0.000 2.338 262 Y HA 0.558 5.095 4.550 -0.021 0.000 0.333 262 Y C 0.275 176.155 175.900 -0.034 0.000 0.968 262 Y CA -1.219 56.882 58.100 0.002 0.000 1.123 262 Y CB 1.706 40.138 38.460 -0.046 0.000 1.165 262 Y HN 0.422 nan 8.280 nan 0.000 0.452 263 A N 2.943 125.643 122.820 -0.200 0.000 2.322 263 A HA 0.576 4.883 4.320 -0.021 0.000 0.269 263 A C 0.313 177.656 177.584 -0.401 0.000 1.094 263 A CA -0.504 51.157 52.037 -0.628 0.000 0.807 263 A CB 0.122 18.199 19.000 -1.538 0.000 1.047 263 A HN 0.931 nan 8.150 nan 0.000 0.487 264 M N 0.096 119.443 119.600 -0.421 0.000 2.461 264 M HA -0.164 4.303 4.480 -0.021 0.000 0.203 264 M C -0.204 176.157 176.300 0.101 0.000 0.428 264 M CA 0.328 55.548 55.300 -0.133 0.000 0.509 264 M CB -2.361 30.141 32.600 -0.164 0.000 1.851 264 M HN 0.724 nan 8.290 nan 0.000 0.834 265 F N 1.181 121.184 119.950 0.088 0.000 2.589 265 F HA 0.434 4.948 4.527 -0.021 0.000 0.352 265 F C 0.663 176.524 175.800 0.101 0.000 1.168 265 F CA 0.716 58.805 58.000 0.148 0.000 1.353 265 F CB 0.425 39.553 39.000 0.212 0.000 1.116 265 F HN 0.237 nan 8.300 nan 0.000 0.608 266 K N 3.189 122.981 120.400 -1.014 0.000 2.610 266 K HA 0.608 4.915 4.320 -0.021 0.000 0.278 266 K C -2.270 173.852 176.600 -0.797 0.000 0.964 266 K CA -0.813 55.044 56.287 -0.716 0.000 0.859 266 K CB 1.928 34.264 32.500 -0.274 0.000 1.434 266 K HN 0.466 nan 8.250 nan 0.000 0.410 267 V N 2.030 121.697 119.914 -0.411 0.000 2.569 267 V HA 0.481 4.588 4.120 -0.021 0.000 0.301 267 V C 0.463 176.645 176.094 0.147 0.000 1.044 267 V CA -0.683 61.536 62.300 -0.134 0.000 0.874 267 V CB 1.556 33.359 31.823 -0.034 0.000 1.002 267 V HN 0.928 nan 8.190 nan 0.000 0.424 268 G N 5.335 114.175 108.800 0.066 0.000 2.653 268 G HA2 0.521 4.468 3.960 -0.021 0.000 0.265 268 G HA3 0.521 4.468 3.960 -0.021 0.000 0.265 268 G C -2.424 172.193 174.900 -0.471 0.000 1.237 268 G CA -0.950 44.119 45.100 -0.052 0.000 0.946 268 G HN 0.535 nan 8.290 nan 0.000 0.522 269 P HA 0.105 nan 4.420 nan 0.000 0.275 269 P C 0.434 177.247 177.300 -0.810 0.000 1.266 269 P CA -0.210 62.346 63.100 -0.906 0.000 0.793 269 P CB 1.356 32.767 31.700 -0.483 0.000 1.074 270 E N 0.297 119.993 120.200 -0.840 0.000 2.209 270 E HA -0.192 4.145 4.350 -0.021 0.000 0.196 270 E C 1.972 178.361 176.600 -0.352 0.000 0.993 270 E CA 1.257 57.170 56.400 -0.812 0.000 0.819 270 E CB -0.471 29.055 29.700 -0.291 0.000 0.745 270 E HN 0.461 nan 8.360 nan 0.000 0.477 271 A N 0.960 123.623 122.820 -0.261 0.000 1.940 271 A HA -0.215 4.093 4.320 -0.021 0.000 0.219 271 A C 1.773 179.275 177.584 -0.136 0.000 1.176 271 A CA 1.923 53.868 52.037 -0.154 0.000 0.631 271 A CB -0.228 18.700 19.000 -0.119 0.000 0.814 271 A HN 0.241 nan 8.150 nan 0.000 0.446 272 D N -1.163 119.139 120.400 -0.163 0.000 2.427 272 D HA 0.142 4.770 4.640 -0.021 0.000 0.224 272 D C -0.229 176.040 176.300 -0.052 0.000 1.157 272 D CA -0.111 53.833 54.000 -0.094 0.000 0.828 272 D CB -0.156 40.596 40.800 -0.080 0.000 0.974 272 D HN 0.068 nan 8.370 nan 0.000 0.498 273 K N 0.610 120.967 120.400 -0.072 0.000 3.077 273 K HA -0.262 4.046 4.320 -0.021 0.000 0.264 273 K C -0.544 176.214 176.600 0.265 0.000 1.008 273 K CA 0.399 56.771 56.287 0.142 0.000 0.740 273 K CB -2.622 29.992 32.500 0.190 0.000 1.273 273 K HN 0.500 nan 8.250 nan 0.000 0.477 274 Y N -1.671 118.726 120.300 0.163 0.000 3.225 274 Y HA -0.316 4.221 4.550 -0.021 0.000 0.211 274 Y C 1.078 177.163 175.900 0.308 0.000 1.223 274 Y CA 1.251 59.429 58.100 0.130 0.000 1.284 274 Y CB -1.629 36.846 38.460 0.025 0.000 1.367 274 Y HN 0.372 nan 8.280 nan 0.000 0.566 275 R N 1.316 121.972 120.500 0.259 0.000 2.502 275 R HA 0.221 4.549 4.340 -0.021 0.000 0.292 275 R C -0.009 176.301 176.300 0.016 0.000 0.998 275 R CA -0.445 55.771 56.100 0.194 0.000 1.056 275 R CB 0.296 30.632 30.300 0.059 0.000 0.939 275 R HN 0.327 nan 8.270 nan 0.000 0.411 276 L N 5.041 126.123 121.223 -0.235 0.000 2.276 276 L HA 0.368 4.696 4.340 -0.021 0.000 0.286 276 L C -0.803 175.818 176.870 -0.415 0.000 1.061 276 L CA 0.366 54.810 54.840 -0.659 0.000 0.807 276 L CB 1.484 42.555 42.059 -1.647 0.000 1.177 276 L HN 0.803 nan 8.230 nan 0.000 0.429 277 T N 2.380 116.728 114.554 -0.344 0.000 2.933 277 T HA 0.708 5.046 4.350 -0.021 0.000 0.305 277 T C -0.971 173.673 174.700 -0.094 0.000 1.092 277 T CA -0.554 61.406 62.100 -0.232 0.000 1.008 277 T CB 1.261 70.017 68.868 -0.187 0.000 1.102 277 T HN 0.703 nan 8.240 nan 0.000 0.469 278 Y N 0.316 120.586 120.300 -0.050 0.000 2.534 278 Y HA 0.838 5.375 4.550 -0.021 0.000 0.345 278 Y C 0.788 176.730 175.900 0.069 0.000 1.031 278 Y CA -1.137 56.987 58.100 0.040 0.000 1.022 278 Y CB 1.049 39.629 38.460 0.201 0.000 1.292 278 Y HN 0.742 nan 8.280 nan 0.000 0.459 279 A N 2.496 125.395 122.820 0.131 0.000 1.855 279 A HA 0.171 4.479 4.320 -0.021 0.000 0.215 279 A C -0.116 177.699 177.584 0.385 0.000 1.191 279 A CA 2.090 54.216 52.037 0.149 0.000 0.613 279 A CB -0.727 18.349 19.000 0.127 0.000 0.829 279 A HN 1.044 nan 8.150 nan 0.000 0.442 280 Y N -5.707 114.844 120.300 0.419 0.000 2.609 280 Y HA 0.583 5.121 4.550 -0.021 0.000 0.336 280 Y C -0.753 175.453 175.900 0.510 0.000 1.129 280 Y CA -2.405 55.978 58.100 0.471 0.000 1.040 280 Y CB 0.331 38.939 38.460 0.246 0.000 1.310 280 Y HN 0.089 nan 8.280 nan 0.000 0.460 281 F N 3.253 123.488 119.950 0.475 0.000 2.556 281 F HA 0.552 5.067 4.527 -0.021 0.000 0.344 281 F C 1.005 176.851 175.800 0.077 0.000 1.255 281 F CA -0.820 57.193 58.000 0.022 0.000 1.091 281 F CB 0.277 39.322 39.000 0.075 0.000 1.325 281 F HN 0.793 nan 8.300 nan 0.000 0.627 282 A N 4.765 127.403 122.820 -0.303 0.000 2.292 282 A HA 0.366 4.673 4.320 -0.021 0.000 0.209 282 A C 1.427 178.683 177.584 -0.548 0.000 1.209 282 A CA 0.867 52.790 52.037 -0.191 0.000 0.746 282 A CB -1.605 17.378 19.000 -0.028 0.000 0.764 282 A HN 1.727 nan 8.150 nan 0.000 0.492 283 G N -3.132 104.780 108.800 -1.481 0.000 2.661 283 G HA2 0.522 4.469 3.960 -0.021 0.000 0.685 283 G HA3 0.522 4.469 3.960 -0.021 0.000 0.685 283 G C 0.273 174.727 174.900 -0.744 0.000 1.298 283 G CA -0.241 44.117 45.100 -1.236 0.000 0.855 283 G HN 2.482 nan 8.290 nan 0.000 0.560 284 G N -0.694 107.976 108.800 -0.218 0.000 2.521 284 G HA2 0.534 4.481 3.960 -0.021 0.000 0.589 284 G HA3 0.534 4.481 3.960 -0.021 0.000 0.589 284 G C 0.278 175.264 174.900 0.143 0.000 1.501 284 G CA 0.557 45.642 45.100 -0.025 0.000 0.887 284 G HN 1.963 nan 8.290 nan 0.000 0.654 285 D N 0.285 120.725 120.400 0.067 0.000 2.378 285 D HA 0.050 4.678 4.640 -0.021 0.000 0.222 285 D C 1.992 178.381 176.300 0.149 0.000 0.980 285 D CA 1.315 55.391 54.000 0.127 0.000 0.907 285 D CB -0.069 40.792 40.800 0.102 0.000 0.899 285 D HN 0.876 nan 8.370 nan 0.000 0.527 286 A N 0.685 123.517 122.820 0.021 0.000 1.969 286 A HA 0.364 4.672 4.320 -0.021 0.000 0.218 286 A C 1.469 179.275 177.584 0.371 0.000 1.169 286 A CA 1.242 53.249 52.037 -0.050 0.000 0.635 286 A CB -0.770 18.052 19.000 -0.297 0.000 0.810 286 A HN 0.756 nan 8.150 nan 0.000 0.445 287 G N -0.678 108.346 108.800 0.373 0.000 2.785 287 G HA2 -0.009 3.938 3.960 -0.021 0.000 0.686 287 G HA3 -0.009 3.938 3.960 -0.021 0.000 0.686 287 G C -0.785 174.098 174.900 -0.027 0.000 1.155 287 G CA -0.085 45.156 45.100 0.236 0.000 0.760 287 G HN 0.424 nan 8.290 nan 0.000 0.624 288 D N 1.350 121.290 120.400 -0.766 0.000 2.348 288 D HA 0.461 5.089 4.640 -0.021 0.000 0.259 288 D C 1.241 177.324 176.300 -0.361 0.000 1.296 288 D CA 0.657 54.083 54.000 -0.957 0.000 0.931 288 D CB 0.709 40.695 40.800 -1.357 0.000 1.067 288 D HN 0.919 nan 8.370 nan 0.000 0.503 289 A N 3.987 126.499 122.820 -0.513 0.000 2.267 289 A HA 0.025 4.332 4.320 -0.021 0.000 0.213 289 A C 1.270 178.757 177.584 -0.161 0.000 1.192 289 A CA -0.064 51.561 52.037 -0.686 0.000 0.851 289 A CB -0.154 17.769 19.000 -1.796 0.000 0.881 289 A HN 0.490 nan 8.150 nan 0.000 0.494 290 F N 0.079 119.980 119.950 -0.082 0.000 2.780 290 F HA 0.059 4.573 4.527 -0.021 0.000 0.299 290 F C 1.682 177.674 175.800 0.319 0.000 1.146 290 F CA 0.539 58.667 58.000 0.213 0.000 1.428 290 F CB -0.318 38.740 39.000 0.095 0.000 1.115 290 F HN 0.377 nan 8.300 nan 0.000 0.583 291 D N -0.741 119.896 120.400 0.394 0.000 2.305 291 D HA 0.292 4.920 4.640 -0.021 0.000 0.206 291 D C 0.989 177.414 176.300 0.209 0.000 0.974 291 D CA 1.180 55.361 54.000 0.301 0.000 0.871 291 D CB 0.447 41.385 40.800 0.229 0.000 0.947 291 D HN 0.241 nan 8.370 nan 0.000 0.516 292 G N -1.121 107.799 108.800 0.200 0.000 2.355 292 G HA2 0.217 4.165 3.960 -0.021 0.000 0.619 292 G HA3 0.217 4.165 3.960 -0.021 0.000 0.619 292 G C -1.616 173.399 174.900 0.192 0.000 1.337 292 G CA -0.616 44.590 45.100 0.175 0.000 0.993 292 G HN 0.175 nan 8.290 nan 0.000 0.599 293 F N 0.761 120.660 119.950 -0.085 0.000 2.670 293 F HA 0.501 5.015 4.527 -0.021 0.000 0.332 293 F C -1.137 174.411 175.800 -0.420 0.000 1.179 293 F CA -0.850 56.971 58.000 -0.298 0.000 1.076 293 F CB 2.047 40.767 39.000 -0.468 0.000 1.322 293 F HN 0.573 nan 8.300 nan 0.000 0.515 294 D N 4.677 124.624 120.400 -0.754 0.000 2.339 294 D HA 0.176 4.804 4.640 -0.021 0.000 0.256 294 D C 0.281 176.191 176.300 -0.650 0.000 1.214 294 D CA 0.324 54.022 54.000 -0.504 0.000 0.877 294 D CB 0.440 41.028 40.800 -0.353 0.000 1.111 294 D HN 0.406 nan 8.370 nan 0.000 0.478 295 F N 1.382 121.290 119.950 -0.071 0.000 2.749 295 F HA 0.232 4.747 4.527 -0.021 0.000 0.300 295 F C 2.248 178.056 175.800 0.014 0.000 1.103 295 F CA 0.307 58.328 58.000 0.034 0.000 1.342 295 F CB 0.384 39.465 39.000 0.134 0.000 1.098 295 F HN 0.631 nan 8.300 nan 0.000 0.586 296 G N 0.050 108.919 108.800 0.114 0.000 2.205 296 G HA2 -0.347 3.601 3.960 -0.021 0.000 0.261 296 G HA3 -0.347 3.601 3.960 -0.021 0.000 0.261 296 G C 1.035 176.000 174.900 0.108 0.000 0.980 296 G CA 0.682 45.826 45.100 0.074 0.000 0.632 296 G HN 0.283 nan 8.290 nan 0.000 0.533 297 D N 0.548 121.048 120.400 0.167 0.000 2.084 297 D HA 0.118 4.746 4.640 -0.021 0.000 0.194 297 D C 0.964 177.336 176.300 0.120 0.000 0.990 297 D CA 1.691 55.775 54.000 0.141 0.000 0.826 297 D CB 0.044 40.934 40.800 0.151 0.000 0.971 297 D HN 0.576 nan 8.370 nan 0.000 0.453 298 D N -2.548 117.931 120.400 0.132 0.000 2.477 298 D HA 0.289 4.916 4.640 -0.021 0.000 0.234 298 D C -2.236 174.085 176.300 0.035 0.000 1.048 298 D CA -1.864 52.202 54.000 0.110 0.000 0.959 298 D CB 2.314 43.236 40.800 0.204 0.000 1.408 298 D HN -0.300 nan 8.370 nan 0.000 0.496 299 P HA 0.118 nan 4.420 nan 0.000 0.252 299 P C -0.538 176.692 177.300 -0.116 0.000 1.265 299 P CA 0.447 63.522 63.100 -0.042 0.000 0.775 299 P CB 0.175 31.861 31.700 -0.023 0.000 1.128 300 S N -3.845 111.730 115.700 -0.210 0.000 3.093 300 S HA 0.141 4.598 4.470 -0.021 0.000 0.251 300 S C 0.794 175.116 174.600 -0.462 0.000 0.905 300 S CA -0.495 57.477 58.200 -0.380 0.000 1.124 300 S CB -0.450 62.408 63.200 -0.570 0.000 1.124 300 S HN -0.186 nan 8.310 nan 0.000 0.574 301 D N 2.924 123.222 120.400 -0.170 0.000 2.149 301 D HA -0.134 4.494 4.640 -0.021 0.000 0.194 301 D C 1.706 178.039 176.300 0.056 0.000 1.001 301 D CA 1.428 55.457 54.000 0.049 0.000 0.849 301 D CB -0.069 40.828 40.800 0.163 0.000 0.939 301 D HN 0.356 nan 8.370 nan 0.000 0.449 302 K N -0.599 119.799 120.400 -0.004 0.000 2.280 302 K HA -0.080 4.227 4.320 -0.021 0.000 0.202 302 K C 1.632 178.292 176.600 0.099 0.000 1.047 302 K CA 0.473 56.782 56.287 0.038 0.000 0.942 302 K CB -0.371 32.131 32.500 0.002 0.000 0.739 302 K HN 0.140 nan 8.250 nan 0.000 0.457 303 F N -0.816 119.044 119.950 -0.151 0.000 2.387 303 F HA 0.106 4.621 4.527 -0.021 0.000 0.294 303 F C 1.011 176.846 175.800 0.059 0.000 1.093 303 F CA 0.466 58.398 58.000 -0.114 0.000 1.420 303 F CB 0.091 38.940 39.000 -0.251 0.000 1.086 303 F HN -0.086 nan 8.300 nan 0.000 0.531 304 F N 0.156 120.062 119.950 -0.074 0.000 2.743 304 F HA 0.123 4.637 4.527 -0.021 0.000 0.297 304 F C 2.173 177.866 175.800 -0.179 0.000 1.131 304 F CA 0.977 58.852 58.000 -0.207 0.000 1.426 304 F CB -1.440 37.504 39.000 -0.094 0.000 1.116 304 F HN 0.087 nan 8.300 nan 0.000 0.583 305 T N -2.968 111.646 114.554 0.099 0.000 3.228 305 T HA 0.223 4.560 4.350 -0.021 0.000 0.278 305 T C 0.318 174.986 174.700 -0.053 0.000 1.014 305 T CA -0.245 61.887 62.100 0.053 0.000 0.904 305 T CB -0.696 68.352 68.868 0.301 0.000 1.110 305 T HN 0.028 nan 8.240 nan 0.000 0.541 306 S N 0.530 116.173 115.700 -0.095 0.000 2.499 306 S HA 0.432 4.890 4.470 -0.021 0.000 0.279 306 S C 0.067 174.564 174.600 -0.172 0.000 1.219 306 S CA -0.622 57.569 58.200 -0.015 0.000 1.062 306 S CB 0.827 64.060 63.200 0.055 0.000 0.978 306 S HN 0.475 nan 8.310 nan 0.000 0.489 307 H N 0.698 119.835 119.070 0.113 0.000 2.648 307 H HA 0.322 4.866 4.556 -0.021 0.000 0.265 307 H C 0.327 175.552 175.328 -0.173 0.000 0.961 307 H CA -0.174 55.842 56.048 -0.053 0.000 1.185 307 H CB -0.000 29.611 29.762 -0.250 0.000 1.449 307 H HN 0.554 nan 8.280 nan 0.000 0.523 308 N N 0.947 119.668 118.700 0.035 0.000 2.452 308 N HA 0.149 4.876 4.740 -0.021 0.000 0.266 308 N C 1.171 176.582 175.510 -0.164 0.000 1.209 308 N CA 1.244 54.195 53.050 -0.165 0.000 0.929 308 N CB 0.430 38.652 38.487 -0.442 0.000 1.063 308 N HN 0.591 nan 8.380 nan 0.000 0.472 309 G N 3.025 111.713 108.800 -0.188 0.000 2.234 309 G HA2 -0.233 3.715 3.960 -0.021 0.000 0.235 309 G HA3 -0.233 3.715 3.960 -0.021 0.000 0.235 309 G C 0.202 175.069 174.900 -0.055 0.000 0.997 309 G CA -0.101 44.929 45.100 -0.116 0.000 0.623 309 G HN 0.513 nan 8.290 nan 0.000 0.514 310 M N 1.320 120.897 119.600 -0.039 0.000 2.248 310 M HA 0.291 4.758 4.480 -0.021 0.000 0.337 310 M C 0.864 177.288 176.300 0.206 0.000 1.121 310 M CA 0.489 55.828 55.300 0.065 0.000 1.155 310 M CB 0.239 32.902 32.600 0.105 0.000 1.514 310 M HN 0.367 nan 8.290 nan 0.000 0.452 311 Q N 0.794 120.736 119.800 0.236 0.000 2.222 311 Q HA 0.394 4.721 4.340 -0.021 0.000 0.252 311 Q C -0.844 175.399 176.000 0.406 0.000 0.926 311 Q CA -0.604 55.404 55.803 0.342 0.000 0.899 311 Q CB 1.342 30.198 28.738 0.197 0.000 1.250 311 Q HN 0.465 nan 8.270 nan 0.000 0.441 312 F N 1.003 121.117 119.950 0.274 0.000 2.506 312 F HA 0.074 4.589 4.527 -0.021 0.000 0.351 312 F C -0.125 175.756 175.800 0.134 0.000 1.136 312 F CA 0.732 58.669 58.000 -0.106 0.000 1.298 312 F CB 0.762 39.600 39.000 -0.270 0.000 1.145 312 F HN 0.319 nan 8.300 nan 0.000 0.593 313 S N 1.966 117.380 115.700 -0.477 0.000 2.541 313 S HA 0.663 5.121 4.470 -0.021 0.000 0.280 313 S C -0.668 173.767 174.600 -0.276 0.000 1.112 313 S CA -0.675 57.435 58.200 -0.151 0.000 0.925 313 S CB 1.913 65.039 63.200 -0.123 0.000 1.067 313 S HN 0.806 nan 8.310 nan 0.000 0.479 314 T N -0.875 113.692 114.554 0.022 0.000 2.865 314 T HA 0.491 4.828 4.350 -0.021 0.000 0.294 314 T C 1.183 175.898 174.700 0.025 0.000 1.119 314 T CA -1.039 61.082 62.100 0.035 0.000 1.007 314 T CB 0.863 69.853 68.868 0.202 0.000 1.225 314 T HN 0.824 nan 8.240 nan 0.000 0.515 315 W N 1.964 123.304 121.300 0.068 0.000 2.338 315 W HA -0.118 4.529 4.660 -0.021 0.000 0.304 315 W C 0.479 177.022 176.519 0.040 0.000 1.212 315 W CA 1.942 59.312 57.345 0.042 0.000 1.264 315 W CB -0.973 28.514 29.460 0.046 0.000 1.142 315 W HN 0.765 nan 8.180 nan 0.000 0.512 316 D N -0.011 119.612 120.400 -1.295 0.000 2.325 316 D HA -0.003 4.624 4.640 -0.021 0.000 0.234 316 D C -0.470 175.494 176.300 -0.560 0.000 1.122 316 D CA 0.042 53.288 54.000 -1.257 0.000 0.850 316 D CB -1.184 38.514 40.800 -1.837 0.000 0.921 316 D HN 0.416 nan 8.370 nan 0.000 0.513 317 N N 0.503 118.987 118.700 -0.360 0.000 3.153 317 N HA -0.041 4.686 4.740 -0.021 0.000 0.208 317 N C -1.769 173.604 175.510 -0.229 0.000 1.462 317 N CA -0.356 52.473 53.050 -0.368 0.000 0.754 317 N CB 0.666 38.764 38.487 -0.648 0.000 1.558 317 N HN -0.088 nan 8.380 nan 0.000 0.605 318 D N 1.761 122.059 120.400 -0.170 0.000 2.339 318 D HA 0.134 4.761 4.640 -0.021 0.000 0.256 318 D C -0.441 175.794 176.300 -0.109 0.000 1.214 318 D CA 0.393 54.331 54.000 -0.102 0.000 0.877 318 D CB 0.526 41.280 40.800 -0.078 0.000 1.111 318 D HN 0.589 nan 8.370 nan 0.000 0.478 319 N N 2.855 121.515 118.700 -0.067 0.000 2.451 319 N HA 0.077 4.804 4.740 -0.021 0.000 0.271 319 N C -0.893 174.613 175.510 -0.006 0.000 1.410 319 N CA -0.600 52.425 53.050 -0.042 0.000 0.884 319 N CB 0.645 39.124 38.487 -0.014 0.000 1.332 319 N HN 0.449 nan 8.380 nan 0.000 0.498 320 D N -0.370 120.022 120.400 -0.013 0.000 2.511 320 D HA 0.204 4.832 4.640 -0.021 0.000 0.276 320 D C 0.357 176.654 176.300 -0.005 0.000 1.220 320 D CA -0.369 53.632 54.000 0.001 0.000 1.077 320 D CB 0.760 41.569 40.800 0.016 0.000 1.126 320 D HN -0.284 nan 8.370 nan 0.000 0.583 321 K N -0.601 119.793 120.400 -0.011 0.000 2.832 321 K HA 0.247 4.554 4.320 -0.021 0.000 0.211 321 K C -1.045 175.566 176.600 0.019 0.000 1.112 321 K CA -0.498 55.774 56.287 -0.025 0.000 1.108 321 K CB -0.409 32.036 32.500 -0.092 0.000 0.899 321 K HN 0.371 nan 8.250 nan 0.000 0.464 322 F N 0.572 120.426 119.950 -0.159 0.000 2.576 322 F HA 0.226 4.741 4.527 -0.021 0.000 0.313 322 F C 1.391 177.116 175.800 -0.126 0.000 1.078 322 F CA -1.571 56.318 58.000 -0.184 0.000 0.921 322 F CB 2.175 41.050 39.000 -0.208 0.000 1.232 322 F HN -0.026 nan 8.300 nan 0.000 0.459 323 E N 2.498 122.292 120.200 -0.676 0.000 2.160 323 E HA 0.085 4.422 4.350 -0.021 0.000 0.195 323 E C 0.969 177.071 176.600 -0.830 0.000 0.991 323 E CA 1.587 57.602 56.400 -0.641 0.000 0.810 323 E CB -0.400 29.011 29.700 -0.482 0.000 0.742 323 E HN 0.799 nan 8.360 nan 0.000 0.466 324 G N -0.568 107.219 108.800 -1.689 0.000 2.574 324 G HA2 0.153 4.100 3.960 -0.021 0.000 0.248 324 G HA3 0.153 4.100 3.960 -0.021 0.000 0.248 324 G C -0.823 173.874 174.900 -0.339 0.000 1.422 324 G CA -0.413 44.156 45.100 -0.884 0.000 1.051 324 G HN 0.294 nan 8.290 nan 0.000 0.560 325 N N -1.159 117.511 118.700 -0.049 0.000 2.626 325 N HA 0.222 4.950 4.740 -0.021 0.000 0.249 325 N C 1.008 176.573 175.510 0.092 0.000 1.021 325 N CA -0.793 52.282 53.050 0.041 0.000 0.886 325 N CB 0.833 39.344 38.487 0.040 0.000 1.149 325 N HN 0.324 nan 8.380 nan 0.000 0.517 326 c N 2.125 120.790 118.600 0.108 0.000 2.386 326 c HA -0.192 4.366 4.570 -0.021 0.000 0.279 326 c C 2.827 176.904 174.090 -0.022 0.000 1.208 326 c CA 1.402 57.727 56.329 -0.007 0.000 1.747 326 c CB -1.256 41.221 42.510 -0.055 0.000 2.046 326 c HN 0.912 nan 8.230 nan 0.000 0.453 327 A N 0.053 122.875 122.820 0.004 0.000 1.927 327 A HA -0.320 3.987 4.320 -0.021 0.000 0.220 327 A C 2.090 179.740 177.584 0.110 0.000 1.185 327 A CA 2.411 54.470 52.037 0.037 0.000 0.639 327 A CB -0.798 18.211 19.000 0.015 0.000 0.820 327 A HN 0.778 nan 8.150 nan 0.000 0.451 328 E N -0.607 119.669 120.200 0.127 0.000 2.072 328 E HA -0.223 4.114 4.350 -0.021 0.000 0.191 328 E C 2.241 178.873 176.600 0.053 0.000 0.985 328 E CA 1.209 57.697 56.400 0.147 0.000 0.801 328 E CB -0.155 29.643 29.700 0.165 0.000 0.750 328 E HN 0.800 nan 8.360 nan 0.000 0.452 329 Q N 0.236 120.010 119.800 -0.043 0.000 2.020 329 Q HA -0.159 4.168 4.340 -0.021 0.000 0.202 329 Q C 1.673 177.578 176.000 -0.159 0.000 0.982 329 Q CA 1.410 57.068 55.803 -0.243 0.000 0.838 329 Q CB -0.042 28.307 28.738 -0.650 0.000 0.899 329 Q HN 0.302 nan 8.270 nan 0.000 0.423 330 D N -0.383 119.974 120.400 -0.072 0.000 2.363 330 D HA 0.033 4.660 4.640 -0.021 0.000 0.220 330 D C 0.427 176.804 176.300 0.128 0.000 0.994 330 D CA 0.849 54.905 54.000 0.093 0.000 0.890 330 D CB 0.119 41.063 40.800 0.240 0.000 0.906 330 D HN 0.408 nan 8.370 nan 0.000 0.530 331 G N 1.626 110.488 108.800 0.105 0.000 2.374 331 G HA2 -0.177 3.771 3.960 -0.021 0.000 0.289 331 G HA3 -0.177 3.771 3.960 -0.021 0.000 0.289 331 G C 0.265 175.261 174.900 0.160 0.000 1.004 331 G CA 0.790 45.958 45.100 0.114 0.000 1.292 331 G HN 0.522 nan 8.290 nan 0.000 0.502 332 S N -0.979 114.841 115.700 0.200 0.000 2.755 332 S HA 0.895 5.353 4.470 -0.021 0.000 0.286 332 S C -0.143 174.518 174.600 0.102 0.000 1.207 332 S CA 0.131 58.480 58.200 0.248 0.000 0.892 332 S CB 1.440 64.797 63.200 0.263 0.000 1.240 332 S HN 1.935 nan 8.310 nan 0.000 0.525 333 G N 0.124 108.837 108.800 -0.145 0.000 2.683 333 G HA2 0.617 4.564 3.960 -0.021 0.000 0.299 333 G HA3 0.617 4.564 3.960 -0.021 0.000 0.299 333 G C -1.469 172.880 174.900 -0.919 0.000 1.432 333 G CA -0.541 43.928 45.100 -1.052 0.000 0.978 333 G HN 0.734 nan 8.290 nan 0.000 0.513 334 W N 2.984 123.347 121.300 -1.562 0.000 2.926 334 W HA 0.292 4.939 4.660 -0.021 0.000 0.361 334 W C -1.344 174.579 176.519 -0.993 0.000 1.195 334 W CA -1.210 55.449 57.345 -1.143 0.000 1.177 334 W CB 1.068 30.397 29.460 -0.218 0.000 1.453 334 W HN 0.452 nan 8.180 nan 0.000 0.571 335 W N 5.051 125.970 121.300 -0.635 0.000 1.606 335 W HA 0.162 4.810 4.660 -0.021 0.000 0.455 335 W C 0.155 176.746 176.519 0.120 0.000 0.711 335 W CA -0.105 57.096 57.345 -0.240 0.000 1.876 335 W CB -0.396 28.888 29.460 -0.293 0.000 1.776 335 W HN -0.130 nan 8.180 nan 0.000 0.229 336 M N 0.936 120.652 119.600 0.193 0.000 2.238 336 M HA 0.002 4.470 4.480 -0.021 0.000 0.347 336 M C 1.013 177.346 176.300 0.056 0.000 1.173 336 M CA 0.643 56.040 55.300 0.161 0.000 1.147 336 M CB 0.735 33.350 32.600 0.026 0.000 1.547 336 M HN 0.353 nan 8.290 nan 0.000 0.455 337 N N 1.576 120.251 118.700 -0.041 0.000 3.048 337 N HA 0.167 4.895 4.740 -0.021 0.000 0.225 337 N C -0.074 175.343 175.510 -0.155 0.000 1.103 337 N CA -0.078 52.897 53.050 -0.124 0.000 1.182 337 N CB 1.028 39.380 38.487 -0.225 0.000 1.553 337 N HN 0.612 nan 8.380 nan 0.000 0.584 338 K N 0.249 120.507 120.400 -0.237 0.000 3.520 338 K HA 0.250 4.557 4.320 -0.021 0.000 0.163 338 K C -1.159 175.167 176.600 -0.456 0.000 1.113 338 K CA -0.315 55.734 56.287 -0.397 0.000 0.736 338 K CB -0.234 31.983 32.500 -0.473 0.000 0.884 338 K HN 0.386 nan 8.250 nan 0.000 0.492 339 c N -0.124 118.188 118.600 -0.478 0.000 2.544 339 c HA 0.326 4.884 4.570 -0.021 0.000 0.475 339 c C -0.060 173.858 174.090 -0.287 0.000 1.360 339 c CA 0.151 56.196 56.329 -0.472 0.000 2.555 339 c CB -0.025 42.069 42.510 -0.692 0.000 3.012 339 c HN 0.829 nan 8.230 nan 0.000 0.552 340 H N -2.166 116.886 119.070 -0.031 0.000 3.064 340 H HA 0.706 5.250 4.556 -0.021 0.000 0.352 340 H C -0.265 175.231 175.328 0.280 0.000 1.260 340 H CA -0.204 55.958 56.048 0.190 0.000 1.160 340 H CB 0.749 30.601 29.762 0.151 0.000 1.879 340 H HN -0.055 nan 8.280 nan 0.000 0.544 341 A N 1.355 124.604 122.820 0.714 0.000 2.074 341 A HA 0.576 4.883 4.320 -0.021 0.000 0.200 341 A C 0.963 178.638 177.584 0.151 0.000 1.335 341 A CA 0.535 52.851 52.037 0.465 0.000 0.922 341 A CB -0.006 19.208 19.000 0.357 0.000 0.972 341 A HN 1.031 nan 8.150 nan 0.000 0.475 342 G N -0.656 108.249 108.800 0.174 0.000 2.626 342 G HA2 0.525 4.473 3.960 -0.021 0.000 0.304 342 G HA3 0.525 4.473 3.960 -0.021 0.000 0.304 342 G C -1.269 173.632 174.900 0.002 0.000 1.385 342 G CA -0.139 44.876 45.100 -0.142 0.000 0.957 342 G HN 0.361 nan 8.290 nan 0.000 0.504 343 H N 3.951 122.828 119.070 -0.321 0.000 2.974 343 H HA 0.214 4.757 4.556 -0.021 0.000 0.285 343 H C 0.218 175.092 175.328 -0.757 0.000 1.227 343 H CA -0.673 54.821 56.048 -0.924 0.000 1.569 343 H CB 1.021 30.249 29.762 -0.890 0.000 1.648 343 H HN 0.365 nan 8.280 nan 0.000 0.521 344 L N 2.469 123.137 121.223 -0.925 0.000 2.554 344 L HA 0.051 4.379 4.340 -0.021 0.000 0.226 344 L C 0.692 177.316 176.870 -0.409 0.000 1.137 344 L CA 0.271 54.851 54.840 -0.433 0.000 0.863 344 L CB -0.058 41.995 42.059 -0.009 0.000 0.985 344 L HN 0.491 nan 8.230 nan 0.000 0.451 345 N N 0.696 119.086 118.700 -0.516 0.000 2.376 345 N HA 0.139 4.867 4.740 -0.021 0.000 0.249 345 N C 0.637 175.864 175.510 -0.471 0.000 1.140 345 N CA 0.056 52.945 53.050 -0.268 0.000 0.870 345 N CB 0.626 39.297 38.487 0.305 0.000 1.124 345 N HN 0.134 nan 8.380 nan 0.000 0.505 346 G N -0.483 107.843 108.800 -0.790 0.000 2.588 346 G HA2 0.294 4.242 3.960 -0.021 0.000 0.278 346 G HA3 0.294 4.242 3.960 -0.021 0.000 0.278 346 G C 0.019 174.710 174.900 -0.347 0.000 1.307 346 G CA -0.353 44.334 45.100 -0.689 0.000 1.016 346 G HN 0.022 nan 8.290 nan 0.000 0.503 347 V N 0.082 119.824 119.914 -0.286 0.000 2.655 347 V HA 0.008 4.116 4.120 -0.021 0.000 0.300 347 V C -0.214 175.647 176.094 -0.387 0.000 1.044 347 V CA -0.082 62.026 62.300 -0.320 0.000 1.095 347 V CB 0.808 32.341 31.823 -0.483 0.000 0.952 347 V HN 0.506 nan 8.190 nan 0.000 0.485 348 Y N 6.034 126.122 120.300 -0.355 0.000 2.585 348 Y HA 0.284 4.821 4.550 -0.021 0.000 0.354 348 Y C -0.284 175.467 175.900 -0.249 0.000 1.024 348 Y CA -0.446 57.524 58.100 -0.217 0.000 1.321 348 Y CB -0.123 38.280 38.460 -0.095 0.000 1.151 348 Y HN 0.564 nan 8.280 nan 0.000 0.525 349 Y N 4.381 124.577 120.300 -0.174 0.000 2.504 349 Y HA 0.174 4.712 4.550 -0.021 0.000 0.351 349 Y C 0.565 176.379 175.900 -0.144 0.000 0.988 349 Y CA -0.483 57.539 58.100 -0.129 0.000 1.239 349 Y CB 0.314 38.642 38.460 -0.220 0.000 1.128 349 Y HN 0.527 nan 8.280 nan 0.000 0.525 350 Q N 1.708 121.567 119.800 0.098 0.000 2.349 350 Q HA 0.283 4.610 4.340 -0.021 0.000 0.287 350 Q C 1.229 176.857 176.000 -0.619 0.000 1.044 350 Q CA 1.635 57.373 55.803 -0.109 0.000 0.918 350 Q CB 0.409 29.168 28.738 0.036 0.000 1.242 350 Q HN 0.953 nan 8.270 nan 0.000 0.405 351 G N 1.862 109.718 108.800 -1.574 0.000 2.284 351 G HA2 -0.292 3.656 3.960 -0.021 0.000 0.247 351 G HA3 -0.292 3.656 3.960 -0.021 0.000 0.247 351 G C 0.922 174.828 174.900 -1.655 0.000 1.012 351 G CA 0.560 44.847 45.100 -1.355 0.000 0.618 351 G HN 1.769 nan 8.290 nan 0.000 0.521 352 G N -1.729 106.145 108.800 -1.542 0.000 2.417 352 G HA2 -0.148 3.799 3.960 -0.021 0.000 0.233 352 G HA3 -0.148 3.799 3.960 -0.021 0.000 0.233 352 G C 0.479 175.211 174.900 -0.280 0.000 1.103 352 G CA 1.089 45.672 45.100 -0.861 0.000 0.647 352 G HN 1.782 nan 8.290 nan 0.000 0.512 353 T N 2.244 116.742 114.554 -0.094 0.000 2.727 353 T HA 0.585 4.922 4.350 -0.021 0.000 0.298 353 T C -0.302 174.431 174.700 0.055 0.000 0.942 353 T CA 0.344 62.511 62.100 0.111 0.000 0.997 353 T CB 0.557 69.480 68.868 0.091 0.000 0.917 353 T HN 0.769 nan 8.240 nan 0.000 0.487 354 Y N 1.232 121.462 120.300 -0.117 0.000 2.598 354 Y HA 0.844 5.381 4.550 -0.021 0.000 0.340 354 Y C -0.004 175.819 175.900 -0.129 0.000 1.038 354 Y CA -1.570 56.359 58.100 -0.285 0.000 1.100 354 Y CB 1.086 38.986 38.460 -0.934 0.000 1.281 354 Y HN 0.548 nan 8.280 nan 0.000 0.488 355 S N 0.363 115.901 115.700 -0.270 0.000 2.810 355 S HA 0.376 4.833 4.470 -0.021 0.000 0.315 355 S C 0.252 174.559 174.600 -0.489 0.000 1.138 355 S CA -0.960 56.900 58.200 -0.566 0.000 0.889 355 S CB 1.779 64.721 63.200 -0.430 0.000 1.236 355 S HN 0.857 nan 8.310 nan 0.000 0.548 356 K N -0.317 119.572 120.400 -0.852 0.000 2.555 356 K HA 0.172 4.480 4.320 -0.021 0.000 0.193 356 K C 1.060 177.573 176.600 -0.144 0.000 1.032 356 K CA 0.709 56.742 56.287 -0.422 0.000 1.004 356 K CB -0.521 31.691 32.500 -0.480 0.000 0.804 356 K HN 0.682 nan 8.250 nan 0.000 0.496 357 A N -0.206 122.521 122.820 -0.155 0.000 2.500 357 A HA 0.166 4.474 4.320 -0.021 0.000 0.267 357 A C 1.011 178.597 177.584 0.004 0.000 1.290 357 A CA -0.228 51.766 52.037 -0.071 0.000 0.928 357 A CB 0.330 19.271 19.000 -0.097 0.000 1.066 357 A HN 0.174 nan 8.150 nan 0.000 0.516 358 S N 0.109 115.851 115.700 0.070 0.000 2.548 358 S HA 0.104 4.561 4.470 -0.021 0.000 0.215 358 S C 0.785 175.516 174.600 0.218 0.000 0.976 358 S CA 0.795 59.094 58.200 0.165 0.000 0.908 358 S CB 0.108 63.424 63.200 0.194 0.000 0.781 358 S HN 0.809 nan 8.310 nan 0.000 0.519 359 T N -0.963 113.692 114.554 0.168 0.000 2.896 359 T HA 0.490 4.827 4.350 -0.021 0.000 0.297 359 T C -3.186 171.539 174.700 0.042 0.000 1.108 359 T CA -1.799 60.387 62.100 0.144 0.000 1.004 359 T CB 1.611 70.610 68.868 0.218 0.000 1.159 359 T HN -0.303 nan 8.240 nan 0.000 0.499 360 P HA 0.370 nan 4.420 nan 0.000 0.259 360 P C 0.061 177.296 177.300 -0.107 0.000 1.480 360 P CA -0.090 62.994 63.100 -0.027 0.000 0.842 360 P CB -0.151 31.549 31.700 0.000 0.000 1.513 361 N N -2.467 116.106 118.700 -0.212 0.000 1.863 361 N HA 0.045 4.773 4.740 -0.021 0.000 0.226 361 N C 0.813 176.066 175.510 -0.429 0.000 1.421 361 N CA 0.725 53.515 53.050 -0.434 0.000 0.746 361 N CB 0.589 38.528 38.487 -0.913 0.000 1.059 361 N HN 0.123 nan 8.380 nan 0.000 0.518 362 G N 1.570 110.252 108.800 -0.197 0.000 2.182 362 G HA2 -0.299 3.649 3.960 -0.021 0.000 0.248 362 G HA3 -0.299 3.649 3.960 -0.021 0.000 0.248 362 G C -0.286 174.739 174.900 0.210 0.000 1.042 362 G CA 0.014 45.125 45.100 0.017 0.000 0.775 362 G HN 0.407 nan 8.290 nan 0.000 0.501 363 Y N 0.778 121.230 120.300 0.253 0.000 2.336 363 Y HA 0.321 4.858 4.550 -0.021 0.000 0.331 363 Y C 1.027 177.098 175.900 0.284 0.000 1.211 363 Y CA -0.414 57.817 58.100 0.219 0.000 1.346 363 Y CB 0.739 39.302 38.460 0.172 0.000 1.271 363 Y HN 0.312 nan 8.280 nan 0.000 0.538 364 D N 1.348 121.907 120.400 0.265 0.000 2.767 364 D HA -0.013 4.614 4.640 -0.021 0.000 0.241 364 D C -0.129 176.308 176.300 0.228 0.000 1.187 364 D CA -0.430 53.581 54.000 0.019 0.000 0.999 364 D CB -0.913 39.590 40.800 -0.497 0.000 1.042 364 D HN 0.783 nan 8.370 nan 0.000 0.510 365 N N -0.274 118.611 118.700 0.309 0.000 2.276 365 N HA 0.094 4.821 4.740 -0.021 0.000 0.212 365 N C 0.811 176.330 175.510 0.014 0.000 1.127 365 N CA -0.768 52.408 53.050 0.210 0.000 0.834 365 N CB 0.503 39.134 38.487 0.239 0.000 1.014 365 N HN 0.183 nan 8.380 nan 0.000 0.491 366 G N 0.736 109.468 108.800 -0.114 0.000 2.535 366 G HA2 0.376 4.323 3.960 -0.021 0.000 0.282 366 G HA3 0.376 4.323 3.960 -0.021 0.000 0.282 366 G C -0.117 174.624 174.900 -0.265 0.000 1.350 366 G CA -0.891 44.061 45.100 -0.247 0.000 1.039 366 G HN 0.246 nan 8.290 nan 0.000 0.509 367 I N 1.503 121.925 120.570 -0.246 0.000 2.311 367 I HA 0.206 4.364 4.170 -0.021 0.000 0.297 367 I C 0.295 176.353 176.117 -0.098 0.000 1.131 367 I CA 0.282 61.423 61.300 -0.265 0.000 1.289 367 I CB -0.547 37.296 38.000 -0.262 0.000 1.446 367 I HN 0.279 nan 8.210 nan 0.000 0.524 368 I N 2.641 123.165 120.570 -0.076 0.000 2.957 368 I HA 0.601 4.759 4.170 -0.021 0.000 0.310 368 I C -1.211 175.017 176.117 0.185 0.000 1.063 368 I CA -0.688 60.656 61.300 0.074 0.000 1.033 368 I CB 2.997 41.020 38.000 0.037 0.000 1.230 368 I HN 0.621 nan 8.210 nan 0.000 0.447 369 W N 4.485 125.790 121.300 0.009 0.000 2.183 369 W HA 0.408 5.055 4.660 -0.021 0.000 0.289 369 W C 0.440 176.936 176.519 -0.038 0.000 1.029 369 W CA -0.169 57.176 57.345 0.000 0.000 1.264 369 W CB 1.736 31.208 29.460 0.020 0.000 1.232 369 W HN 0.972 nan 8.180 nan 0.000 0.311 370 A N 1.852 124.523 122.820 -0.247 0.000 1.984 370 A HA -0.393 3.915 4.320 -0.021 0.000 0.224 370 A C 2.015 179.053 177.584 -0.909 0.000 1.256 370 A CA 3.513 55.148 52.037 -0.670 0.000 0.679 370 A CB -1.091 17.279 19.000 -1.050 0.000 0.829 370 A HN 0.724 nan 8.150 nan 0.000 0.483 371 T N -6.524 107.681 114.554 -0.582 0.000 3.072 371 T HA -0.093 4.245 4.350 -0.021 0.000 0.266 371 T C 1.254 176.066 174.700 0.186 0.000 1.127 371 T CA 1.389 63.390 62.100 -0.165 0.000 1.107 371 T CB -0.204 68.652 68.868 -0.019 0.000 0.910 371 T HN 0.658 nan 8.240 nan 0.000 0.513 372 W N 1.279 122.630 121.300 0.086 0.000 2.901 372 W HA 0.472 5.120 4.660 -0.021 0.000 0.281 372 W C -0.286 176.297 176.519 0.108 0.000 1.167 372 W CA -0.352 57.079 57.345 0.144 0.000 1.506 372 W CB 0.889 30.481 29.460 0.221 0.000 0.985 372 W HN -0.144 nan 8.180 nan 0.000 0.590 373 K N -0.198 120.271 120.400 0.116 0.000 2.556 373 K HA 0.181 4.488 4.320 -0.021 0.000 0.274 373 K C -0.474 176.164 176.600 0.063 0.000 0.966 373 K CA -0.624 55.671 56.287 0.012 0.000 0.865 373 K CB 1.170 33.793 32.500 0.205 0.000 1.444 373 K HN -0.299 nan 8.250 nan 0.000 0.433 374 T N 0.060 114.659 114.554 0.074 0.000 2.855 374 T HA 0.000 4.338 4.350 -0.021 0.000 0.322 374 T C 1.240 176.008 174.700 0.112 0.000 1.088 374 T CA 0.270 62.449 62.100 0.132 0.000 1.104 374 T CB 0.387 69.362 68.868 0.178 0.000 0.996 374 T HN 0.633 nan 8.240 nan 0.000 0.549 375 R N 1.149 121.660 120.500 0.017 0.000 2.369 375 R HA 0.057 4.385 4.340 -0.021 0.000 0.200 375 R C 0.290 176.246 176.300 -0.573 0.000 1.046 375 R CA 0.714 56.663 56.100 -0.252 0.000 1.057 375 R CB -0.259 29.767 30.300 -0.458 0.000 0.888 375 R HN 0.725 nan 8.270 nan 0.000 0.474 376 W N -0.662 120.609 121.300 -0.048 0.000 2.506 376 W HA 0.262 4.910 4.660 -0.021 0.000 0.394 376 W C -0.796 175.676 176.519 -0.079 0.000 0.920 376 W CA -0.916 56.163 57.345 -0.443 0.000 2.221 376 W CB 0.517 29.686 29.460 -0.486 0.000 1.197 376 W HN -0.012 nan 8.180 nan 0.000 0.627 377 Y N 1.567 121.989 120.300 0.204 0.000 2.646 377 Y HA 0.467 5.004 4.550 -0.021 0.000 0.334 377 Y C 0.130 176.210 175.900 0.300 0.000 1.004 377 Y CA -1.510 56.729 58.100 0.232 0.000 1.301 377 Y CB 0.576 39.114 38.460 0.130 0.000 1.093 377 Y HN -0.219 nan 8.280 nan 0.000 0.530 378 S N 6.728 122.490 115.700 0.105 0.000 2.488 378 S HA 0.316 4.774 4.470 -0.021 0.000 0.278 378 S C 0.403 174.915 174.600 -0.147 0.000 1.259 378 S CA -0.795 57.396 58.200 -0.014 0.000 1.061 378 S CB -0.089 63.113 63.200 0.003 0.000 0.910 378 S HN 0.596 nan 8.310 nan 0.000 0.491 379 M N 4.294 123.815 119.600 -0.132 0.000 2.228 379 M HA 0.090 4.557 4.480 -0.021 0.000 0.303 379 M C 1.474 177.572 176.300 -0.337 0.000 1.099 379 M CA 0.613 55.818 55.300 -0.157 0.000 1.171 379 M CB -0.240 32.297 32.600 -0.106 0.000 1.412 379 M HN 0.751 nan 8.290 nan 0.000 0.447 380 K N 0.407 120.406 120.400 -0.668 0.000 2.276 380 K HA 0.114 4.422 4.320 -0.021 0.000 0.198 380 K C -0.055 176.240 176.600 -0.509 0.000 1.052 380 K CA 0.859 56.415 56.287 -1.218 0.000 0.984 380 K CB 0.710 32.042 32.500 -1.945 0.000 0.836 380 K HN 0.522 nan 8.250 nan 0.000 0.490 381 K N 0.127 120.318 120.400 -0.348 0.000 2.508 381 K HA 0.329 4.637 4.320 -0.021 0.000 0.260 381 K C -1.457 175.017 176.600 -0.211 0.000 0.949 381 K CA -0.727 55.434 56.287 -0.210 0.000 0.834 381 K CB 2.469 34.844 32.500 -0.209 0.000 1.365 381 K HN -0.167 nan 8.250 nan 0.000 0.437 382 T N 0.324 114.762 114.554 -0.193 0.000 2.932 382 T HA 0.446 4.783 4.350 -0.021 0.000 0.318 382 T C -1.592 172.968 174.700 -0.233 0.000 1.265 382 T CA -0.658 61.306 62.100 -0.226 0.000 1.036 382 T CB 1.955 70.703 68.868 -0.200 0.000 1.209 382 T HN 0.633 nan 8.240 nan 0.000 0.484 383 T N 2.438 116.825 114.554 -0.278 0.000 3.578 383 T HA 0.545 4.882 4.350 -0.021 0.000 0.343 383 T C -1.615 172.861 174.700 -0.373 0.000 1.126 383 T CA -0.614 61.303 62.100 -0.305 0.000 1.092 383 T CB 0.491 69.196 68.868 -0.271 0.000 1.160 383 T HN 0.514 nan 8.240 nan 0.000 0.469 384 M N 5.481 124.797 119.600 -0.473 0.000 2.227 384 M HA 0.556 5.024 4.480 -0.021 0.000 0.335 384 M C -0.283 175.564 176.300 -0.756 0.000 1.053 384 M CA -0.728 54.179 55.300 -0.656 0.000 0.973 384 M CB 1.885 33.944 32.600 -0.900 0.000 1.623 384 M HN 0.620 nan 8.290 nan 0.000 0.434 385 K N 4.136 124.264 120.400 -0.453 0.000 2.477 385 K HA 0.889 5.196 4.320 -0.021 0.000 0.255 385 K C -1.285 175.424 176.600 0.183 0.000 0.952 385 K CA -0.931 55.276 56.287 -0.134 0.000 0.826 385 K CB 2.536 34.984 32.500 -0.088 0.000 1.331 385 K HN 0.829 nan 8.250 nan 0.000 0.437 386 I N -1.081 119.732 120.570 0.404 0.000 3.002 386 I HA 0.765 4.922 4.170 -0.021 0.000 0.310 386 I C -0.939 175.401 176.117 0.371 0.000 1.087 386 I CA -1.308 60.273 61.300 0.468 0.000 1.017 386 I CB 2.119 40.442 38.000 0.538 0.000 1.226 386 I HN 0.882 nan 8.210 nan 0.000 0.443 387 I N 1.974 122.538 120.570 -0.009 0.000 2.897 387 I HA 0.414 4.571 4.170 -0.021 0.000 0.299 387 I C -2.915 172.560 176.117 -1.070 0.000 1.527 387 I CA -1.788 59.164 61.300 -0.580 0.000 0.979 387 I CB 3.037 40.447 38.000 -0.985 0.000 1.360 387 I HN 0.398 nan 8.210 nan 0.000 0.495 388 P HA 0.049 nan 4.420 nan 0.000 0.264 388 P C 0.091 177.153 177.300 -0.395 0.000 1.193 388 P CA 0.209 62.804 63.100 -0.841 0.000 0.763 388 P CB 0.204 31.622 31.700 -0.470 0.000 0.810 389 F N 4.797 124.550 119.950 -0.329 0.000 2.154 389 F HA -0.236 4.279 4.527 -0.021 0.000 0.301 389 F C 1.627 177.333 175.800 -0.158 0.000 1.087 389 F CA 1.615 59.507 58.000 -0.181 0.000 1.274 389 F CB -0.539 38.420 39.000 -0.068 0.000 1.009 389 F HN 0.348 nan 8.300 nan 0.000 0.485 390 N N 0.456 119.046 118.700 -0.184 0.000 2.585 390 N HA -0.128 4.599 4.740 -0.021 0.000 0.213 390 N C 1.139 176.480 175.510 -0.283 0.000 1.385 390 N CA 0.458 53.359 53.050 -0.249 0.000 0.871 390 N CB -0.209 38.208 38.487 -0.117 0.000 1.154 390 N HN 0.361 nan 8.380 nan 0.000 0.474 391 R N -0.811 119.474 120.500 -0.358 0.000 2.637 391 R HA 0.241 4.569 4.340 -0.021 0.000 0.262 391 R C 0.195 176.294 176.300 -0.336 0.000 0.959 391 R CA -0.316 55.583 56.100 -0.334 0.000 1.061 391 R CB -0.261 29.805 30.300 -0.390 0.000 1.610 391 R HN 0.137 nan 8.270 nan 0.000 0.548 392 L N 2.688 123.685 121.223 -0.377 0.000 2.869 392 L HA 0.231 4.559 4.340 -0.021 0.000 0.240 392 L C -1.044 175.701 176.870 -0.208 0.000 1.448 392 L CA 1.003 55.688 54.840 -0.258 0.000 1.158 392 L CB -1.030 40.904 42.059 -0.208 0.000 1.497 392 L HN 0.314 nan 8.230 nan 0.000 0.447 393 T N 1.934 116.385 114.554 -0.171 0.000 2.702 393 T HA -0.207 4.130 4.350 -0.021 0.000 0.487 393 T C 0.244 174.851 174.700 -0.155 0.000 0.797 393 T CA 0.581 62.605 62.100 -0.126 0.000 2.578 393 T CB -1.727 67.094 68.868 -0.077 0.000 1.695 393 T HN 0.847 nan 8.240 nan 0.000 0.564 394 I N 0.000 120.477 120.570 -0.154 0.000 2.984 394 I HA 0.000 4.157 4.170 -0.021 0.000 0.288 394 I CA 0.000 61.212 61.300 -0.146 0.000 1.566 394 I CB 0.000 37.944 38.000 -0.093 0.000 1.214 394 I HN 0.000 nan 8.210 nan 0.000 0.494