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 2qvq_1_A DATA FIRST_RESID 94 DATA SEQUENCE SSSVPSQKTY QGSYGFRLGF LHSGTAKSVT CTYSPALNKM FCQLAKTCPV DATA SEQUENCE QLWVDSTPPP GTRFRAMAIY KQSQHMTEVV RRCPHHERCS DSDGLAPPQH DATA SEQUENCE LIRVEGNLRV EYLDDRNTFR HSVVVPYEPP EVGSDCTTIH YKYMCYSSCM DATA SEQUENCE GGMNRRPILT IITLEDSSGN LLGRNSFEVR VCACPGRDRR TEEENL 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 94 S HA 0.000 nan 4.470 nan 0.000 0.327 94 S C 0.000 174.586 174.600 -0.023 0.000 1.055 94 S CA 0.000 58.187 58.200 -0.021 0.000 1.107 94 S CB 0.000 63.188 63.200 -0.020 0.000 0.593 95 S N 1.885 117.573 115.700 -0.020 0.000 2.672 95 S HA 0.586 5.051 4.470 -0.007 0.000 0.276 95 S C 1.092 175.676 174.600 -0.026 0.000 1.207 95 S CA -0.137 58.051 58.200 -0.019 0.000 1.002 95 S CB 1.495 64.689 63.200 -0.010 0.000 0.998 95 S HN 0.744 nan 8.310 nan 0.000 0.542 96 S N -0.386 115.297 115.700 -0.027 0.000 2.634 96 S HA 0.169 4.635 4.470 -0.007 0.000 0.221 96 S C 0.088 174.677 174.600 -0.019 0.000 0.952 96 S CA -0.427 57.751 58.200 -0.038 0.000 0.930 96 S CB -0.363 62.803 63.200 -0.057 0.000 0.780 96 S HN 0.358 nan 8.310 nan 0.000 0.498 97 V N 3.730 123.640 119.914 -0.007 0.000 2.348 97 V HA 0.368 4.484 4.120 -0.007 0.000 0.270 97 V C -2.264 173.829 176.094 -0.001 0.000 1.037 97 V CA -1.787 60.515 62.300 0.004 0.000 0.872 97 V CB 0.465 32.296 31.823 0.014 0.000 1.002 97 V HN 0.252 nan 8.190 nan 0.000 0.464 98 P HA 0.151 nan 4.420 nan 0.000 0.268 98 P C 0.092 177.394 177.300 0.004 0.000 1.204 98 P CA 0.265 63.362 63.100 -0.003 0.000 0.768 98 P CB 0.601 32.297 31.700 -0.006 0.000 0.842 99 S N 1.430 117.132 115.700 0.004 0.000 2.584 99 S HA 0.072 4.537 4.470 -0.007 0.000 0.270 99 S C 0.673 175.286 174.600 0.022 0.000 1.346 99 S CA -0.183 58.023 58.200 0.010 0.000 1.018 99 S CB 0.210 63.411 63.200 0.001 0.000 0.899 99 S HN 0.614 nan 8.310 nan 0.000 0.542 100 Q N 1.254 121.071 119.800 0.030 0.000 2.093 100 Q HA 0.332 4.668 4.340 -0.007 0.000 0.217 100 Q C -0.193 175.842 176.000 0.059 0.000 0.785 100 Q CA -0.501 55.326 55.803 0.040 0.000 1.038 100 Q CB 0.025 28.779 28.738 0.028 0.000 1.190 100 Q HN 0.516 nan 8.270 nan 0.000 0.468 101 K N 1.863 122.301 120.400 0.063 0.000 2.350 101 K HA 0.151 4.467 4.320 -0.007 0.000 0.279 101 K C -0.739 175.938 176.600 0.129 0.000 1.027 101 K CA 0.106 56.445 56.287 0.086 0.000 0.969 101 K CB 0.841 33.390 32.500 0.080 0.000 0.954 101 K HN 0.000 nan 8.250 nan 0.000 0.474 102 T N 4.258 118.892 114.554 0.133 0.000 2.814 102 T HA 0.075 4.421 4.350 -0.007 0.000 0.297 102 T C -1.027 173.809 174.700 0.226 0.000 0.956 102 T CA 0.192 62.386 62.100 0.156 0.000 1.123 102 T CB 0.014 68.946 68.868 0.107 0.000 0.902 102 T HN 0.482 nan 8.240 nan 0.000 0.528 103 Y N 3.272 123.628 120.300 0.093 0.000 2.317 103 Y HA 0.255 4.802 4.550 -0.004 0.000 0.325 103 Y C 0.998 176.980 175.900 0.136 0.000 1.066 103 Y CA -0.894 57.264 58.100 0.095 0.000 1.203 103 Y CB 1.199 39.715 38.460 0.093 0.000 1.127 103 Y HN 0.691 nan 8.280 nan 0.000 0.451 104 Q N 4.455 124.217 119.800 -0.063 0.000 2.482 104 Q HA 0.313 4.649 4.340 -0.007 0.000 0.209 104 Q C 0.952 176.978 176.000 0.043 0.000 0.961 104 Q CA 0.536 56.365 55.803 0.044 0.000 0.945 104 Q CB 0.227 28.965 28.738 -0.000 0.000 1.012 104 Q HN 0.923 nan 8.270 nan 0.000 0.515 105 G N 1.438 110.070 108.800 -0.280 0.000 2.801 105 G HA2 -0.385 3.571 3.960 -0.007 0.000 0.244 105 G HA3 -0.385 3.571 3.960 -0.007 0.000 0.244 105 G C 0.448 175.287 174.900 -0.102 0.000 1.385 105 G CA 0.337 45.376 45.100 -0.101 0.000 0.894 105 G HN 0.668 nan 8.290 nan 0.000 0.562 106 S N -1.567 114.057 115.700 -0.126 0.000 2.507 106 S HA -0.014 4.452 4.470 -0.007 0.000 0.235 106 S C 1.494 175.843 174.600 -0.419 0.000 0.988 106 S CA 1.984 59.999 58.200 -0.308 0.000 0.944 106 S CB -0.087 62.857 63.200 -0.427 0.000 0.762 106 S HN 0.664 nan 8.310 nan 0.000 0.526 107 Y N 1.754 122.074 120.300 0.033 0.000 2.458 107 Y HA 0.441 4.986 4.550 -0.008 0.000 0.256 107 Y C 1.569 177.521 175.900 0.086 0.000 1.159 107 Y CA -0.811 57.307 58.100 0.030 0.000 1.261 107 Y CB -0.324 38.122 38.460 -0.023 0.000 1.119 107 Y HN 0.332 nan 8.280 nan 0.000 0.524 108 G N 1.604 110.505 108.800 0.169 0.000 2.374 108 G HA2 -0.332 3.624 3.960 -0.007 0.000 0.289 108 G HA3 -0.332 3.624 3.960 -0.007 0.000 0.289 108 G C -0.442 174.635 174.900 0.294 0.000 1.004 108 G CA -0.168 45.029 45.100 0.162 0.000 1.292 108 G HN 0.275 nan 8.290 nan 0.000 0.502 109 F N 3.301 123.343 119.950 0.153 0.000 2.411 109 F HA 0.732 5.257 4.527 -0.004 0.000 0.355 109 F C 0.647 176.558 175.800 0.184 0.000 1.117 109 F CA -1.706 56.417 58.000 0.205 0.000 1.139 109 F CB 0.682 39.817 39.000 0.226 0.000 1.120 109 F HN 0.646 nan 8.300 nan 0.000 0.493 110 R N 6.082 126.519 120.500 -0.105 0.000 2.740 110 R HA 0.723 5.059 4.340 -0.007 0.000 0.273 110 R C -2.020 174.167 176.300 -0.187 0.000 0.998 110 R CA -1.114 54.850 56.100 -0.227 0.000 0.900 110 R CB 1.671 31.937 30.300 -0.057 0.000 1.223 110 R HN 0.644 nan 8.270 nan 0.000 0.466 111 L N 0.842 121.948 121.223 -0.195 0.000 2.360 111 L HA 0.719 5.055 4.340 -0.007 0.000 0.271 111 L C 0.337 177.136 176.870 -0.118 0.000 1.057 111 L CA -0.853 53.882 54.840 -0.176 0.000 0.803 111 L CB 1.905 43.839 42.059 -0.209 0.000 1.207 111 L HN 0.958 nan 8.230 nan 0.000 0.445 112 G N 1.025 109.675 108.800 -0.251 0.000 2.571 112 G HA2 0.730 4.686 3.960 -0.007 0.000 0.304 112 G HA3 0.730 4.686 3.960 -0.007 0.000 0.304 112 G C -1.660 172.851 174.900 -0.647 0.000 1.314 112 G CA -0.282 44.739 45.100 -0.132 0.000 0.975 112 G HN 0.265 nan 8.290 nan 0.000 0.485 113 F N 0.082 119.920 119.950 -0.187 0.000 2.565 113 F HA 0.491 5.013 4.527 -0.008 0.000 0.313 113 F C 0.407 176.177 175.800 -0.049 0.000 1.091 113 F CA -0.858 56.978 58.000 -0.273 0.000 0.915 113 F CB 2.129 40.678 39.000 -0.752 0.000 1.208 113 F HN 0.160 nan 8.300 nan 0.000 0.453 114 L N 1.909 123.221 121.223 0.148 0.000 2.439 114 L HA 0.133 4.469 4.340 -0.007 0.000 0.269 114 L C -0.057 176.948 176.870 0.224 0.000 1.179 114 L CA -0.345 54.591 54.840 0.160 0.000 0.828 114 L CB 0.361 42.486 42.059 0.110 0.000 1.106 114 L HN 0.618 nan 8.230 nan 0.000 0.467 115 H N 1.835 120.981 119.070 0.127 0.000 2.878 115 H HA 0.268 4.820 4.556 -0.008 0.000 0.290 115 H C -0.721 174.667 175.328 0.101 0.000 1.065 115 H CA 0.053 56.173 56.048 0.120 0.000 1.477 115 H CB 0.637 30.452 29.762 0.088 0.000 1.484 115 H HN 0.526 nan 8.280 nan 0.000 0.504 116 S N 2.431 117.940 115.700 -0.318 0.000 2.632 116 S HA 0.664 5.130 4.470 -0.007 0.000 0.289 116 S C 0.230 174.637 174.600 -0.321 0.000 1.115 116 S CA -0.310 57.756 58.200 -0.224 0.000 0.889 116 S CB 1.957 65.133 63.200 -0.039 0.000 1.116 116 S HN 0.891 nan 8.310 nan 0.000 0.486 117 G N 0.208 108.899 108.800 -0.181 0.000 2.857 117 G HA2 0.498 4.454 3.960 -0.007 0.000 0.217 117 G HA3 0.498 4.454 3.960 -0.007 0.000 0.217 117 G C 0.209 175.040 174.900 -0.114 0.000 1.357 117 G CA -0.093 44.920 45.100 -0.146 0.000 1.033 117 G HN 0.737 nan 8.290 nan 0.000 0.571 118 T N -2.349 112.145 114.554 -0.099 0.000 3.215 118 T HA 0.582 4.928 4.350 -0.007 0.000 0.271 118 T C 0.767 175.424 174.700 -0.073 0.000 1.012 118 T CA 0.428 62.462 62.100 -0.110 0.000 0.899 118 T CB 0.196 68.987 68.868 -0.129 0.000 1.089 118 T HN 0.840 nan 8.240 nan 0.000 0.552 119 A N 1.769 124.560 122.820 -0.047 0.000 2.546 119 A HA 0.256 4.572 4.320 -0.007 0.000 0.243 119 A C 1.495 179.066 177.584 -0.021 0.000 1.063 119 A CA -0.220 51.801 52.037 -0.027 0.000 0.757 119 A CB 0.215 19.208 19.000 -0.012 0.000 0.991 119 A HN 0.470 nan 8.150 nan 0.000 0.503 120 K N 1.376 121.766 120.400 -0.016 0.000 2.218 120 K HA -0.161 4.155 4.320 -0.007 0.000 0.205 120 K C 1.924 178.529 176.600 0.009 0.000 1.046 120 K CA 1.796 58.079 56.287 -0.008 0.000 0.933 120 K CB -0.087 32.410 32.500 -0.005 0.000 0.728 120 K HN 0.908 nan 8.250 nan 0.000 0.454 121 S N 0.600 116.308 115.700 0.013 0.000 2.562 121 S HA -0.003 4.463 4.470 -0.007 0.000 0.221 121 S C 0.957 175.577 174.600 0.034 0.000 0.975 121 S CA -0.166 58.049 58.200 0.025 0.000 0.918 121 S CB -0.735 62.479 63.200 0.023 0.000 0.772 121 S HN 0.136 nan 8.310 nan 0.000 0.531 122 V N 2.171 122.102 119.914 0.027 0.000 2.617 122 V HA 0.261 4.376 4.120 -0.007 0.000 0.304 122 V C 1.364 177.497 176.094 0.065 0.000 1.040 122 V CA 0.479 62.802 62.300 0.038 0.000 1.149 122 V CB -0.007 31.829 31.823 0.021 0.000 0.914 122 V HN 0.511 nan 8.190 nan 0.000 0.487 123 T N 0.829 115.431 114.554 0.080 0.000 3.035 123 T HA 0.141 4.486 4.350 -0.007 0.000 0.259 123 T C 0.632 175.411 174.700 0.133 0.000 1.078 123 T CA 0.690 62.852 62.100 0.103 0.000 1.132 123 T CB -0.054 68.872 68.868 0.097 0.000 0.900 123 T HN 1.000 nan 8.240 nan 0.000 0.480 124 C N 1.340 120.719 119.300 0.132 0.000 2.701 124 C HA 0.753 5.209 4.460 -0.007 0.000 0.336 124 C C -0.969 174.113 174.990 0.152 0.000 1.123 124 C CA -0.217 58.901 59.018 0.167 0.000 1.326 124 C CB 0.934 28.782 27.740 0.181 0.000 1.833 124 C HN 0.528 nan 8.230 nan 0.000 0.473 125 T N 4.219 118.887 114.554 0.190 0.000 3.105 125 T HA 0.496 4.841 4.350 -0.007 0.000 0.321 125 T C -1.892 172.955 174.700 0.246 0.000 1.135 125 T CA -0.194 62.000 62.100 0.156 0.000 1.053 125 T CB 0.964 69.856 68.868 0.041 0.000 1.133 125 T HN 0.705 nan 8.240 nan 0.000 0.463 126 Y N 3.801 124.128 120.300 0.045 0.000 2.330 126 Y HA 0.645 5.191 4.550 -0.007 0.000 0.336 126 Y C 0.083 175.962 175.900 -0.035 0.000 1.036 126 Y CA -0.634 57.442 58.100 -0.040 0.000 1.125 126 Y CB 1.544 39.879 38.460 -0.207 0.000 1.194 126 Y HN 0.542 nan 8.280 nan 0.000 0.469 127 S N 8.300 123.605 115.700 -0.659 0.000 2.423 127 S HA 0.357 4.823 4.470 -0.007 0.000 0.317 127 S C -2.059 171.987 174.600 -0.923 0.000 1.065 127 S CA -1.645 56.234 58.200 -0.535 0.000 1.111 127 S CB 0.900 64.005 63.200 -0.158 0.000 0.968 127 S HN 0.659 nan 8.310 nan 0.000 0.474 128 P HA -0.039 nan 4.420 nan 0.000 0.217 128 P C 1.423 178.616 177.300 -0.179 0.000 1.150 128 P CA 1.232 64.157 63.100 -0.293 0.000 0.832 128 P CB 0.088 31.798 31.700 0.017 0.000 0.787 129 A N -0.540 122.194 122.820 -0.144 0.000 1.883 129 A HA -0.162 4.153 4.320 -0.007 0.000 0.217 129 A C 2.035 179.574 177.584 -0.076 0.000 1.186 129 A CA 1.652 53.642 52.037 -0.078 0.000 0.624 129 A CB -1.599 17.366 19.000 -0.059 0.000 0.822 129 A HN 0.161 nan 8.150 nan 0.000 0.444 130 L N -1.754 119.401 121.223 -0.113 0.000 2.477 130 L HA 0.105 4.441 4.340 -0.007 0.000 0.220 130 L C 0.840 177.652 176.870 -0.096 0.000 1.106 130 L CA 0.469 55.265 54.840 -0.073 0.000 0.851 130 L CB -0.416 41.630 42.059 -0.022 0.000 0.994 130 L HN 0.544 nan 8.230 nan 0.000 0.462 131 N N 1.558 120.133 118.700 -0.208 0.000 2.727 131 N HA -0.252 4.483 4.740 -0.007 0.000 0.251 131 N C -0.245 175.239 175.510 -0.043 0.000 1.040 131 N CA 0.720 53.708 53.050 -0.104 0.000 0.712 131 N CB -0.742 37.797 38.487 0.085 0.000 0.912 131 N HN 0.505 nan 8.380 nan 0.000 0.545 132 K N 0.823 121.076 120.400 -0.245 0.000 2.482 132 K HA 0.439 4.755 4.320 -0.007 0.000 0.251 132 K C -0.939 175.569 176.600 -0.154 0.000 0.936 132 K CA -0.814 55.381 56.287 -0.154 0.000 0.791 132 K CB 0.974 33.324 32.500 -0.249 0.000 1.213 132 K HN 0.278 nan 8.250 nan 0.000 0.428 133 M N 4.951 124.541 119.600 -0.016 0.000 2.180 133 M HA 0.410 4.885 4.480 -0.007 0.000 0.350 133 M C -1.640 174.587 176.300 -0.121 0.000 1.125 133 M CA -0.666 54.691 55.300 0.096 0.000 1.031 133 M CB 0.569 33.308 32.600 0.232 0.000 1.623 133 M HN 0.519 nan 8.290 nan 0.000 0.451 134 F N 4.635 124.607 119.950 0.036 0.000 2.420 134 F HA 0.593 5.117 4.527 -0.006 0.000 0.342 134 F C 0.222 176.056 175.800 0.057 0.000 1.113 134 F CA -0.599 57.416 58.000 0.024 0.000 1.059 134 F CB 1.147 40.152 39.000 0.007 0.000 1.128 134 F HN 0.738 nan 8.300 nan 0.000 0.475 135 C N 0.996 120.412 119.300 0.193 0.000 3.241 135 C HA 0.700 5.156 4.460 -0.007 0.000 0.312 135 C C -0.765 174.337 174.990 0.186 0.000 1.350 135 C CA -1.090 58.040 59.018 0.187 0.000 1.415 135 C CB 1.322 29.177 27.740 0.191 0.000 1.770 135 C HN 0.849 nan 8.230 nan 0.000 0.466 136 Q N 0.490 120.399 119.800 0.182 0.000 2.185 136 Q HA 0.502 4.838 4.340 -0.007 0.000 0.225 136 Q C -0.484 175.582 176.000 0.110 0.000 0.983 136 Q CA -0.720 55.196 55.803 0.188 0.000 0.950 136 Q CB 1.088 29.926 28.738 0.166 0.000 1.176 136 Q HN 0.735 nan 8.270 nan 0.000 0.510 137 L N 1.057 122.270 121.223 -0.017 0.000 2.410 137 L HA 0.133 4.468 4.340 -0.007 0.000 0.273 137 L C 0.178 176.993 176.870 -0.091 0.000 1.152 137 L CA 0.483 55.182 54.840 -0.235 0.000 0.855 137 L CB 0.323 41.957 42.059 -0.707 0.000 1.129 137 L HN 1.013 nan 8.230 nan 0.000 0.463 138 A N 3.236 126.020 122.820 -0.060 0.000 2.799 138 A HA -0.184 4.132 4.320 -0.007 0.000 0.287 138 A C 0.088 177.690 177.584 0.029 0.000 1.484 138 A CA 1.124 53.145 52.037 -0.026 0.000 0.813 138 A CB -1.522 17.432 19.000 -0.075 0.000 1.009 138 A HN 0.619 nan 8.150 nan 0.000 0.545 139 K N -0.208 120.241 120.400 0.082 0.000 2.221 139 K HA 0.597 4.913 4.320 -0.007 0.000 0.243 139 K C 0.159 176.848 176.600 0.149 0.000 0.968 139 K CA -0.378 55.972 56.287 0.105 0.000 0.846 139 K CB 1.224 33.794 32.500 0.117 0.000 1.141 139 K HN 0.260 nan 8.250 nan 0.000 0.434 140 T N 1.166 115.804 114.554 0.140 0.000 2.870 140 T HA 0.136 4.481 4.350 -0.007 0.000 0.300 140 T C -0.233 174.599 174.700 0.220 0.000 0.989 140 T CA 0.099 62.307 62.100 0.181 0.000 1.139 140 T CB -0.114 68.861 68.868 0.177 0.000 0.920 140 T HN 0.425 nan 8.240 nan 0.000 0.537 141 C N 7.254 126.704 119.300 0.250 0.000 2.521 141 C HA 0.356 4.812 4.460 -0.007 0.000 0.291 141 C C -2.421 172.653 174.990 0.141 0.000 1.074 141 C CA -1.828 57.346 59.018 0.260 0.000 1.495 141 C CB -0.062 27.937 27.740 0.431 0.000 1.862 141 C HN 0.630 nan 8.230 nan 0.000 0.418 142 P HA 0.215 nan 4.420 nan 0.000 0.267 142 P C -0.575 176.592 177.300 -0.221 0.000 1.209 142 P CA 0.398 63.307 63.100 -0.317 0.000 0.763 142 P CB 0.620 32.154 31.700 -0.278 0.000 0.816 143 V N 4.909 124.644 119.914 -0.298 0.000 2.483 143 V HA 0.236 4.351 4.120 -0.007 0.000 0.297 143 V C 0.137 175.975 176.094 -0.426 0.000 1.027 143 V CA -0.675 61.392 62.300 -0.389 0.000 0.855 143 V CB 1.628 33.339 31.823 -0.187 0.000 0.995 143 V HN 0.441 nan 8.190 nan 0.000 0.424 144 Q N 4.435 123.948 119.800 -0.478 0.000 2.293 144 Q HA 0.617 4.953 4.340 -0.007 0.000 0.251 144 Q C -1.093 174.688 176.000 -0.364 0.000 0.930 144 Q CA -0.249 55.313 55.803 -0.401 0.000 0.893 144 Q CB 1.661 30.279 28.738 -0.200 0.000 1.215 144 Q HN 0.579 nan 8.270 nan 0.000 0.425 145 L N 2.690 123.656 121.223 -0.428 0.000 2.377 145 L HA 0.423 4.758 4.340 -0.007 0.000 0.270 145 L C -1.220 175.574 176.870 -0.126 0.000 0.991 145 L CA -0.673 54.041 54.840 -0.211 0.000 0.851 145 L CB 0.588 42.308 42.059 -0.566 0.000 1.218 145 L HN 0.557 nan 8.230 nan 0.000 0.420 146 W N 3.443 124.810 121.300 0.113 0.000 2.438 146 W HA 0.594 5.249 4.660 -0.008 0.000 0.324 146 W C -0.170 176.541 176.519 0.320 0.000 1.119 146 W CA -0.742 56.702 57.345 0.164 0.000 1.221 146 W CB 1.747 31.242 29.460 0.060 0.000 1.253 146 W HN 0.172 nan 8.180 nan 0.000 0.555 147 V N 0.129 120.341 119.914 0.496 0.000 2.488 147 V HA 0.312 4.428 4.120 -0.007 0.000 0.293 147 V C 0.119 176.400 176.094 0.312 0.000 1.027 147 V CA -0.910 61.628 62.300 0.396 0.000 0.862 147 V CB 1.469 33.457 31.823 0.275 0.000 1.008 147 V HN 0.580 nan 8.190 nan 0.000 0.428 148 D N 2.793 123.354 120.400 0.269 0.000 2.092 148 D HA -0.065 4.570 4.640 -0.007 0.000 0.193 148 D C 0.894 177.300 176.300 0.178 0.000 0.994 148 D CA 1.775 55.895 54.000 0.200 0.000 0.828 148 D CB 0.198 41.081 40.800 0.139 0.000 0.963 148 D HN 0.666 nan 8.370 nan 0.000 0.450 149 S N -0.074 115.742 115.700 0.195 0.000 2.454 149 S HA 0.328 4.794 4.470 -0.007 0.000 0.306 149 S C -0.135 174.577 174.600 0.188 0.000 1.100 149 S CA -0.877 57.439 58.200 0.194 0.000 1.087 149 S CB 1.859 65.178 63.200 0.198 0.000 1.019 149 S HN 0.206 nan 8.310 nan 0.000 0.480 150 T N 2.004 116.627 114.554 0.115 0.000 2.831 150 T HA 0.237 4.583 4.350 -0.007 0.000 0.291 150 T C -2.541 172.049 174.700 -0.183 0.000 0.981 150 T CA -0.964 61.133 62.100 -0.005 0.000 1.174 150 T CB -0.533 68.387 68.868 0.087 0.000 0.929 150 T HN 0.202 nan 8.240 nan 0.000 0.532 151 P HA 0.348 nan 4.420 nan 0.000 0.274 151 P C -2.331 174.636 177.300 -0.555 0.000 1.256 151 P CA -1.557 60.900 63.100 -1.072 0.000 0.795 151 P CB -0.469 30.471 31.700 -1.268 0.000 1.038 152 P HA 0.172 nan 4.420 nan 0.000 0.271 152 P C -2.355 174.843 177.300 -0.171 0.000 1.233 152 P CA -0.838 62.141 63.100 -0.202 0.000 0.789 152 P CB -1.064 30.556 31.700 -0.134 0.000 0.951 153 P HA 0.086 nan 4.420 nan 0.000 0.266 153 P C 0.858 178.114 177.300 -0.073 0.000 1.195 153 P CA 1.154 64.221 63.100 -0.054 0.000 0.768 153 P CB 0.100 31.781 31.700 -0.032 0.000 0.838 154 G N 1.040 109.804 108.800 -0.059 0.000 2.176 154 G HA2 -0.229 3.727 3.960 -0.007 0.000 0.253 154 G HA3 -0.229 3.727 3.960 -0.007 0.000 0.253 154 G C 0.429 175.261 174.900 -0.114 0.000 0.979 154 G CA 0.128 45.185 45.100 -0.072 0.000 0.641 154 G HN 0.614 nan 8.290 nan 0.000 0.530 155 T N 1.275 115.731 114.554 -0.164 0.000 2.903 155 T HA 0.553 4.899 4.350 -0.007 0.000 0.314 155 T C 0.699 175.238 174.700 -0.267 0.000 1.078 155 T CA 0.440 62.372 62.100 -0.280 0.000 1.114 155 T CB 0.768 69.349 68.868 -0.477 0.000 0.987 155 T HN 0.579 nan 8.240 nan 0.000 0.548 156 R N 0.330 120.613 120.500 -0.362 0.000 2.781 156 R HA 0.503 4.839 4.340 -0.007 0.000 0.269 156 R C -1.496 174.523 176.300 -0.467 0.000 1.025 156 R CA -0.841 55.064 56.100 -0.325 0.000 0.914 156 R CB 1.487 31.705 30.300 -0.137 0.000 1.236 156 R HN 0.463 nan 8.270 nan 0.000 0.465 157 F N 0.906 120.831 119.950 -0.041 0.000 2.426 157 F HA 0.469 4.992 4.527 -0.006 0.000 0.348 157 F C 0.493 176.310 175.800 0.030 0.000 1.124 157 F CA -0.650 57.336 58.000 -0.023 0.000 1.008 157 F CB 1.559 40.587 39.000 0.046 0.000 1.139 157 F HN 0.062 nan 8.300 nan 0.000 0.452 158 R N 2.737 123.355 120.500 0.198 0.000 2.338 158 R HA 0.818 5.153 4.340 -0.007 0.000 0.317 158 R C -1.305 175.088 176.300 0.155 0.000 0.968 158 R CA -0.606 55.578 56.100 0.140 0.000 0.849 158 R CB 1.362 31.705 30.300 0.072 0.000 1.128 158 R HN 0.765 nan 8.270 nan 0.000 0.448 159 A N 5.889 128.780 122.820 0.119 0.000 2.303 159 A HA 0.550 4.865 4.320 -0.007 0.000 0.320 159 A C -0.793 176.792 177.584 0.001 0.000 1.192 159 A CA -0.727 51.319 52.037 0.015 0.000 0.821 159 A CB 1.126 20.037 19.000 -0.149 0.000 1.188 159 A HN 0.838 nan 8.150 nan 0.000 0.492 160 M N 3.060 122.645 119.600 -0.024 0.000 2.433 160 M HA 0.708 5.184 4.480 -0.007 0.000 0.290 160 M C -1.007 175.251 176.300 -0.070 0.000 1.173 160 M CA -0.530 54.758 55.300 -0.020 0.000 0.905 160 M CB 2.028 34.628 32.600 -0.001 0.000 1.692 160 M HN 0.823 nan 8.290 nan 0.000 0.462 161 A N 4.854 127.628 122.820 -0.077 0.000 2.312 161 A HA 0.851 5.167 4.320 -0.007 0.000 0.326 161 A C -0.810 176.664 177.584 -0.183 0.000 1.172 161 A CA -0.739 51.221 52.037 -0.127 0.000 0.821 161 A CB 0.519 19.460 19.000 -0.098 0.000 1.166 161 A HN 0.947 nan 8.150 nan 0.000 0.493 162 I N -2.007 118.440 120.570 -0.205 0.000 3.074 162 I HA 0.605 4.771 4.170 -0.007 0.000 0.310 162 I C -1.300 174.678 176.117 -0.231 0.000 1.153 162 I CA -1.153 60.025 61.300 -0.205 0.000 0.993 162 I CB 1.739 39.690 38.000 -0.081 0.000 1.237 162 I HN 0.592 nan 8.210 nan 0.000 0.443 163 Y N 2.211 122.511 120.300 -0.001 0.000 2.335 163 Y HA 0.230 4.777 4.550 -0.005 0.000 0.331 163 Y C 1.463 177.372 175.900 0.015 0.000 1.094 163 Y CA -0.042 58.065 58.100 0.011 0.000 1.253 163 Y CB 1.527 40.020 38.460 0.053 0.000 1.203 163 Y HN 0.650 nan 8.280 nan 0.000 0.508 164 K N 1.960 122.470 120.400 0.184 0.000 2.025 164 K HA -0.122 4.194 4.320 -0.007 0.000 0.207 164 K C -0.032 176.633 176.600 0.108 0.000 1.049 164 K CA 0.914 57.260 56.287 0.098 0.000 0.933 164 K CB 0.094 32.628 32.500 0.057 0.000 0.714 164 K HN 0.716 nan 8.250 nan 0.000 0.438 165 Q N 0.974 120.861 119.800 0.144 0.000 2.274 165 Q HA -0.038 4.297 4.340 -0.007 0.000 0.280 165 Q C 1.096 177.148 176.000 0.085 0.000 1.047 165 Q CA 0.087 55.958 55.803 0.112 0.000 0.907 165 Q CB 1.285 30.123 28.738 0.167 0.000 1.171 165 Q HN 0.361 nan 8.270 nan 0.000 0.381 166 S N 2.430 118.149 115.700 0.032 0.000 2.400 166 S HA -0.270 4.196 4.470 -0.007 0.000 0.232 166 S C 1.575 176.154 174.600 -0.035 0.000 1.025 166 S CA 1.514 59.720 58.200 0.011 0.000 0.993 166 S CB -0.127 63.072 63.200 -0.002 0.000 0.808 166 S HN 0.787 nan 8.310 nan 0.000 0.478 167 Q N 0.639 120.369 119.800 -0.115 0.000 2.364 167 Q HA -0.112 4.224 4.340 -0.007 0.000 0.207 167 Q C 0.677 176.436 176.000 -0.402 0.000 0.970 167 Q CA 1.629 57.269 55.803 -0.272 0.000 0.888 167 Q CB -0.669 27.835 28.738 -0.391 0.000 0.951 167 Q HN 0.892 nan 8.270 nan 0.000 0.469 168 H N -0.794 118.256 119.070 -0.034 0.000 2.893 168 H HA 0.327 4.878 4.556 -0.008 0.000 0.270 168 H C 1.562 176.945 175.328 0.092 0.000 1.095 168 H CA -0.197 55.813 56.048 -0.063 0.000 1.186 168 H CB 0.463 30.044 29.762 -0.303 0.000 1.562 168 H HN 0.059 nan 8.280 nan 0.000 0.536 169 M N 0.396 120.104 119.600 0.179 0.000 2.260 169 M HA -0.160 4.316 4.480 -0.007 0.000 0.261 169 M C 2.012 178.398 176.300 0.142 0.000 1.066 169 M CA 2.002 57.401 55.300 0.166 0.000 1.082 169 M CB -0.412 32.242 32.600 0.089 0.000 1.388 169 M HN 0.386 nan 8.290 nan 0.000 0.419 170 T N -2.867 111.757 114.554 0.116 0.000 3.067 170 T HA 0.029 4.374 4.350 -0.007 0.000 0.261 170 T C 0.643 175.420 174.700 0.128 0.000 1.110 170 T CA 0.131 62.288 62.100 0.095 0.000 1.113 170 T CB -0.070 68.836 68.868 0.062 0.000 0.917 170 T HN 0.371 nan 8.240 nan 0.000 0.499 171 E N 1.425 121.741 120.200 0.193 0.000 2.259 171 E HA 0.360 4.706 4.350 -0.007 0.000 0.281 171 E C -0.744 176.008 176.600 0.253 0.000 1.037 171 E CA -0.513 56.017 56.400 0.217 0.000 0.854 171 E CB 1.189 31.017 29.700 0.213 0.000 1.051 171 E HN 0.115 nan 8.360 nan 0.000 0.409 172 V N 4.663 124.655 119.914 0.130 0.000 2.585 172 V HA -0.025 4.091 4.120 -0.007 0.000 0.296 172 V C 0.212 176.290 176.094 -0.026 0.000 1.035 172 V CA -0.210 62.093 62.300 0.006 0.000 1.084 172 V CB 1.216 33.006 31.823 -0.056 0.000 0.953 172 V HN 0.446 nan 8.190 nan 0.000 0.483 173 V N 7.844 127.626 119.914 -0.220 0.000 2.427 173 V HA 0.426 4.541 4.120 -0.007 0.000 0.268 173 V C 0.503 176.507 176.094 -0.150 0.000 1.046 173 V CA -0.139 61.974 62.300 -0.311 0.000 0.970 173 V CB 0.314 31.816 31.823 -0.536 0.000 1.001 173 V HN 1.027 nan 8.190 nan 0.000 0.476 174 R N 4.398 124.885 120.500 -0.021 0.000 2.831 174 R HA 0.632 4.968 4.340 -0.007 0.000 0.266 174 R C -0.887 175.477 176.300 0.108 0.000 1.051 174 R CA -1.160 54.977 56.100 0.062 0.000 0.943 174 R CB 1.792 32.131 30.300 0.064 0.000 1.228 174 R HN 0.443 nan 8.270 nan 0.000 0.467 175 R N 0.294 120.874 120.500 0.133 0.000 2.582 175 R HA 0.236 4.571 4.340 -0.007 0.000 0.271 175 R C 0.461 176.840 176.300 0.131 0.000 1.078 175 R CA -0.264 55.919 56.100 0.138 0.000 1.127 175 R CB 0.443 30.821 30.300 0.130 0.000 1.038 175 R HN 0.804 nan 8.270 nan 0.000 0.500 176 C N 1.137 120.524 119.300 0.146 0.000 2.700 176 C HA 0.194 4.650 4.460 -0.007 0.000 0.397 176 C C -1.190 173.862 174.990 0.103 0.000 1.301 176 C CA -1.526 57.559 59.018 0.112 0.000 2.219 176 C CB 0.502 28.302 27.740 0.100 0.000 2.699 176 C HN 0.616 nan 8.230 nan 0.000 0.669 177 P HA -0.174 nan 4.420 nan 0.000 0.216 177 P C 1.525 178.871 177.300 0.076 0.000 1.153 177 P CA 2.284 65.426 63.100 0.069 0.000 0.858 177 P CB -0.287 31.447 31.700 0.056 0.000 0.789 178 H N -0.774 118.290 119.070 -0.010 0.000 2.251 178 H HA -0.199 4.353 4.556 -0.007 0.000 0.294 178 H C 1.951 177.299 175.328 0.035 0.000 1.078 178 H CA 2.126 58.154 56.048 -0.033 0.000 1.246 178 H CB -1.115 28.566 29.762 -0.135 0.000 1.358 178 H HN 0.269 nan 8.280 nan 0.000 0.488 179 H N -0.685 118.281 119.070 -0.175 0.000 2.387 179 H HA -0.097 4.455 4.556 -0.008 0.000 0.299 179 H C 2.343 177.589 175.328 -0.137 0.000 1.090 179 H CA 0.795 56.713 56.048 -0.217 0.000 1.332 179 H CB 0.124 29.865 29.762 -0.035 0.000 1.386 179 H HN 0.602 nan 8.280 nan 0.000 0.516 180 E N 1.706 121.945 120.200 0.065 0.000 2.118 180 E HA -0.206 4.140 4.350 -0.007 0.000 0.195 180 E C 1.662 178.255 176.600 -0.012 0.000 0.992 180 E CA 1.214 57.632 56.400 0.029 0.000 0.804 180 E CB 0.092 29.820 29.700 0.046 0.000 0.741 180 E HN 0.594 nan 8.360 nan 0.000 0.458 181 R N 0.263 120.743 120.500 -0.034 0.000 2.427 181 R HA 0.134 4.469 4.340 -0.007 0.000 0.262 181 R C 1.813 178.074 176.300 -0.066 0.000 0.943 181 R CA 0.480 56.557 56.100 -0.039 0.000 1.081 181 R CB -0.603 29.687 30.300 -0.016 0.000 1.166 181 R HN 0.195 nan 8.270 nan 0.000 0.534 182 C N -1.005 118.234 119.300 -0.102 0.000 2.613 182 C HA 0.260 4.715 4.460 -0.007 0.000 0.273 182 C C 0.975 175.931 174.990 -0.057 0.000 1.304 182 C CA -0.290 58.668 59.018 -0.100 0.000 1.702 182 C CB -0.999 26.658 27.740 -0.138 0.000 1.792 182 C HN 0.598 nan 8.230 nan 0.000 0.588 183 S N 2.642 118.311 115.700 -0.052 0.000 3.386 183 S HA -0.170 4.295 4.470 -0.007 0.000 0.403 183 S C 0.133 174.702 174.600 -0.051 0.000 0.893 183 S CA 1.094 59.266 58.200 -0.047 0.000 1.336 183 S CB -1.463 61.717 63.200 -0.034 0.000 0.925 183 S HN 1.007 nan 8.310 nan 0.000 0.589 184 D N 0.465 120.826 120.400 -0.064 0.000 2.563 184 D HA 0.275 4.910 4.640 -0.007 0.000 0.237 184 D C 0.353 176.605 176.300 -0.079 0.000 1.282 184 D CA 0.238 54.197 54.000 -0.068 0.000 0.816 184 D CB 0.102 40.852 40.800 -0.083 0.000 1.066 184 D HN 0.390 nan 8.370 nan 0.000 0.501 185 S N 0.820 116.468 115.700 -0.086 0.000 2.572 185 S HA 0.094 4.560 4.470 -0.007 0.000 0.279 185 S C 0.844 175.387 174.600 -0.095 0.000 1.341 185 S CA -0.104 58.029 58.200 -0.112 0.000 1.043 185 S CB 0.812 63.935 63.200 -0.128 0.000 0.887 185 S HN 0.240 nan 8.310 nan 0.000 0.516 186 D N 1.761 122.097 120.400 -0.106 0.000 2.319 186 D HA 0.196 4.831 4.640 -0.007 0.000 0.230 186 D C 1.270 177.526 176.300 -0.072 0.000 1.094 186 D CA 0.645 54.600 54.000 -0.074 0.000 0.856 186 D CB -0.620 40.146 40.800 -0.057 0.000 0.915 186 D HN 0.919 nan 8.370 nan 0.000 0.517 187 G N -0.230 108.515 108.800 -0.092 0.000 2.213 187 G HA2 -0.297 3.659 3.960 -0.007 0.000 0.236 187 G HA3 -0.297 3.659 3.960 -0.007 0.000 0.236 187 G C 0.519 175.364 174.900 -0.092 0.000 0.991 187 G CA 0.418 45.471 45.100 -0.078 0.000 0.629 187 G HN 0.435 nan 8.290 nan 0.000 0.517 188 L N 0.318 121.463 121.223 -0.130 0.000 2.663 188 L HA 0.859 5.195 4.340 -0.007 0.000 0.218 188 L C 1.697 178.336 176.870 -0.386 0.000 1.043 188 L CA 1.512 56.270 54.840 -0.137 0.000 0.876 188 L CB -0.237 41.821 42.059 -0.002 0.000 1.263 188 L HN 0.859 nan 8.230 nan 0.000 0.486 189 A N 2.002 124.451 122.820 -0.618 0.000 2.492 189 A HA 0.464 4.780 4.320 -0.007 0.000 0.254 189 A C -2.304 174.889 177.584 -0.652 0.000 1.091 189 A CA -0.771 50.575 52.037 -1.152 0.000 0.768 189 A CB -0.917 17.570 19.000 -0.854 0.000 1.028 189 A HN 0.232 nan 8.150 nan 0.000 0.498 190 P HA 0.162 nan 4.420 nan 0.000 0.271 190 P C -1.944 175.237 177.300 -0.199 0.000 1.226 190 P CA -1.049 61.852 63.100 -0.333 0.000 0.765 190 P CB 0.433 31.950 31.700 -0.305 0.000 0.835 191 P HA -0.222 nan 4.420 nan 0.000 0.219 191 P C 0.809 178.102 177.300 -0.012 0.000 1.145 191 P CA 1.645 64.705 63.100 -0.067 0.000 0.813 191 P CB -0.153 31.518 31.700 -0.048 0.000 0.771 192 Q N -2.805 117.004 119.800 0.016 0.000 2.392 192 Q HA 0.020 4.355 4.340 -0.007 0.000 0.203 192 Q C 0.418 176.458 176.000 0.066 0.000 0.917 192 Q CA 0.051 55.894 55.803 0.067 0.000 0.939 192 Q CB -0.096 28.701 28.738 0.099 0.000 1.063 192 Q HN 0.516 nan 8.270 nan 0.000 0.516 193 H N 1.150 120.124 119.070 -0.159 0.000 2.767 193 H HA -0.007 4.540 4.556 -0.015 0.000 0.316 193 H C 0.853 176.195 175.328 0.022 0.000 1.059 193 H CA -0.312 55.672 56.048 -0.107 0.000 1.461 193 H CB 1.618 31.296 29.762 -0.140 0.000 1.475 193 H HN 0.101 nan 8.280 nan 0.000 0.531 194 L N 5.347 126.656 121.223 0.144 0.000 2.027 194 L HA 0.025 4.360 4.340 -0.007 0.000 0.206 194 L C 0.608 177.525 176.870 0.078 0.000 1.074 194 L CA 1.617 56.529 54.840 0.118 0.000 0.745 194 L CB 0.083 42.216 42.059 0.122 0.000 0.898 194 L HN 0.483 nan 8.230 nan 0.000 0.433 195 I N 1.001 121.614 120.570 0.073 0.000 2.331 195 I HA 0.264 4.429 4.170 -0.007 0.000 0.292 195 I C 0.054 176.262 176.117 0.151 0.000 0.998 195 I CA -0.274 60.997 61.300 -0.048 0.000 1.267 195 I CB 0.814 38.744 38.000 -0.117 0.000 1.386 195 I HN 0.136 nan 8.210 nan 0.000 0.476 196 R N 4.406 124.967 120.500 0.103 0.000 2.892 196 R HA 0.812 5.148 4.340 -0.007 0.000 0.265 196 R C -1.297 175.113 176.300 0.183 0.000 1.025 196 R CA -0.996 55.257 56.100 0.256 0.000 0.982 196 R CB 2.727 33.119 30.300 0.154 0.000 1.185 196 R HN 0.297 nan 8.270 nan 0.000 0.484 197 V N 0.915 120.926 119.914 0.162 0.000 2.604 197 V HA 0.349 4.465 4.120 -0.007 0.000 0.305 197 V C -0.429 175.678 176.094 0.022 0.000 1.043 197 V CA -0.626 61.680 62.300 0.010 0.000 0.888 197 V CB 1.835 33.597 31.823 -0.102 0.000 0.995 197 V HN 0.711 nan 8.190 nan 0.000 0.429 198 E N 2.180 122.373 120.200 -0.011 0.000 2.288 198 E HA 0.576 4.922 4.350 -0.007 0.000 0.268 198 E C 0.408 176.980 176.600 -0.046 0.000 0.885 198 E CA 0.039 56.432 56.400 -0.013 0.000 0.767 198 E CB 1.954 31.650 29.700 -0.008 0.000 1.220 198 E HN 1.038 nan 8.360 nan 0.000 0.427 199 G N 3.312 112.072 108.800 -0.067 0.000 2.248 199 G HA2 -0.226 3.729 3.960 -0.007 0.000 0.263 199 G HA3 -0.226 3.729 3.960 -0.007 0.000 0.263 199 G C -0.519 174.342 174.900 -0.066 0.000 1.082 199 G CA 0.380 45.424 45.100 -0.092 0.000 0.863 199 G HN 0.459 nan 8.290 nan 0.000 0.495 200 N N -0.521 118.145 118.700 -0.057 0.000 2.503 200 N HA 0.275 5.010 4.740 -0.007 0.000 0.287 200 N C 1.300 176.783 175.510 -0.046 0.000 1.096 200 N CA -0.682 52.333 53.050 -0.058 0.000 0.936 200 N CB 1.271 39.712 38.487 -0.075 0.000 1.570 200 N HN -0.002 nan 8.380 nan 0.000 0.504 201 L N 2.052 123.249 121.223 -0.044 0.000 2.275 201 L HA 0.029 4.364 4.340 -0.007 0.000 0.215 201 L C 0.709 177.560 176.870 -0.031 0.000 1.119 201 L CA 1.019 55.838 54.840 -0.035 0.000 0.790 201 L CB -0.068 41.969 42.059 -0.036 0.000 0.919 201 L HN 0.263 nan 8.230 nan 0.000 0.443 202 R N 0.065 120.541 120.500 -0.039 0.000 2.664 202 R HA 0.405 4.740 4.340 -0.007 0.000 0.281 202 R C -1.124 175.145 176.300 -0.052 0.000 1.383 202 R CA -0.261 55.816 56.100 -0.038 0.000 1.563 202 R CB 1.160 31.437 30.300 -0.038 0.000 1.131 202 R HN -0.096 nan 8.270 nan 0.000 0.599 203 V N 1.133 121.012 119.914 -0.059 0.000 2.547 203 V HA 0.350 4.466 4.120 -0.007 0.000 0.299 203 V C 0.036 176.041 176.094 -0.148 0.000 1.040 203 V CA -0.673 61.551 62.300 -0.127 0.000 0.913 203 V CB 1.990 33.734 31.823 -0.131 0.000 0.992 203 V HN 0.536 nan 8.190 nan 0.000 0.449 204 E N 2.430 122.478 120.200 -0.253 0.000 2.256 204 E HA 0.491 4.836 4.350 -0.007 0.000 0.268 204 E C -2.029 174.366 176.600 -0.341 0.000 0.877 204 E CA -0.622 55.668 56.400 -0.183 0.000 0.757 204 E CB 1.740 31.392 29.700 -0.080 0.000 1.183 204 E HN 0.628 nan 8.360 nan 0.000 0.418 205 Y N 3.407 123.661 120.300 -0.076 0.000 2.331 205 Y HA 0.402 4.946 4.550 -0.009 0.000 0.338 205 Y C -0.516 175.350 175.900 -0.056 0.000 0.992 205 Y CA -0.681 57.331 58.100 -0.146 0.000 1.121 205 Y CB 1.030 39.241 38.460 -0.415 0.000 1.184 205 Y HN 0.382 nan 8.280 nan 0.000 0.469 206 L N 3.312 124.661 121.223 0.209 0.000 2.354 206 L HA 0.508 4.844 4.340 -0.007 0.000 0.269 206 L C -0.996 176.083 176.870 0.349 0.000 1.005 206 L CA -0.681 54.289 54.840 0.217 0.000 0.819 206 L CB 1.830 43.970 42.059 0.136 0.000 1.311 206 L HN 0.497 nan 8.230 nan 0.000 0.423 207 D N 0.479 121.047 120.400 0.279 0.000 2.446 207 D HA 0.193 4.828 4.640 -0.007 0.000 0.251 207 D C -0.940 175.483 176.300 0.206 0.000 1.137 207 D CA -0.368 53.831 54.000 0.330 0.000 0.890 207 D CB 0.940 41.939 40.800 0.333 0.000 1.071 207 D HN 0.468 nan 8.370 nan 0.000 0.528 208 D N 0.939 121.427 120.400 0.148 0.000 2.502 208 D HA -0.041 4.595 4.640 -0.007 0.000 0.249 208 D C 0.962 177.260 176.300 -0.003 0.000 1.188 208 D CA 0.340 54.367 54.000 0.044 0.000 0.890 208 D CB 0.667 41.459 40.800 -0.014 0.000 1.140 208 D HN 0.231 nan 8.370 nan 0.000 0.505 209 R N 2.667 123.165 120.500 -0.003 0.000 2.377 209 R HA -0.027 4.309 4.340 -0.007 0.000 0.207 209 R C 0.810 177.003 176.300 -0.178 0.000 1.075 209 R CA 0.592 56.684 56.100 -0.014 0.000 1.035 209 R CB 0.018 30.328 30.300 0.018 0.000 0.857 209 R HN 0.443 nan 8.270 nan 0.000 0.475 210 N N -1.481 117.038 118.700 -0.301 0.000 2.474 210 N HA -0.033 4.703 4.740 -0.007 0.000 0.224 210 N C 1.327 176.426 175.510 -0.684 0.000 1.092 210 N CA 1.325 54.123 53.050 -0.420 0.000 0.844 210 N CB 0.619 38.977 38.487 -0.215 0.000 1.381 210 N HN 0.203 nan 8.380 nan 0.000 0.458 211 T N -2.314 111.936 114.554 -0.506 0.000 3.037 211 T HA 0.166 4.512 4.350 -0.007 0.000 0.251 211 T C 0.492 175.002 174.700 -0.316 0.000 1.079 211 T CA 0.051 61.919 62.100 -0.387 0.000 1.067 211 T CB -0.023 68.752 68.868 -0.155 0.000 0.948 211 T HN 0.049 nan 8.240 nan 0.000 0.496 212 F N 0.331 120.279 119.950 -0.004 0.000 2.748 212 F HA -0.176 4.357 4.527 0.011 0.000 0.370 212 F C 0.593 176.335 175.800 -0.096 0.000 0.620 212 F CA -0.174 57.816 58.000 -0.017 0.000 1.233 212 F CB -1.950 37.031 39.000 -0.032 0.000 1.708 212 F HN 0.241 nan 8.300 nan 0.000 0.298 213 R N 0.995 121.512 120.500 0.028 0.000 2.543 213 R HA 0.343 4.679 4.340 -0.007 0.000 0.277 213 R C 0.211 176.523 176.300 0.020 0.000 1.074 213 R CA -0.115 55.947 56.100 -0.064 0.000 1.076 213 R CB 0.338 30.614 30.300 -0.041 0.000 0.993 213 R HN 0.443 nan 8.270 nan 0.000 0.459 214 H N -0.300 118.731 119.070 -0.066 0.000 2.483 214 H HA 0.384 4.931 4.556 -0.015 0.000 0.338 214 H C 0.057 175.384 175.328 -0.001 0.000 1.152 214 H CA -0.640 55.329 56.048 -0.132 0.000 1.264 214 H CB 1.719 31.109 29.762 -0.620 0.000 1.510 214 H HN 0.716 nan 8.280 nan 0.000 0.530 215 S N 0.660 116.543 115.700 0.305 0.000 2.587 215 S HA 0.402 4.867 4.470 -0.007 0.000 0.269 215 S C -1.590 173.133 174.600 0.206 0.000 1.154 215 S CA -0.966 57.356 58.200 0.203 0.000 0.824 215 S CB 1.556 64.825 63.200 0.115 0.000 1.118 215 S HN 0.463 nan 8.310 nan 0.000 0.462 216 V N 1.089 121.052 119.914 0.082 0.000 2.588 216 V HA 0.881 4.996 4.120 -0.007 0.000 0.304 216 V C -0.909 175.158 176.094 -0.045 0.000 1.042 216 V CA -0.450 61.778 62.300 -0.120 0.000 0.877 216 V CB 1.407 33.118 31.823 -0.186 0.000 0.996 216 V HN 1.255 nan 8.190 nan 0.000 0.425 217 V N 7.571 127.419 119.914 -0.109 0.000 2.680 217 V HA 0.891 5.006 4.120 -0.007 0.000 0.309 217 V C -0.926 175.150 176.094 -0.030 0.000 1.052 217 V CA 0.034 62.324 62.300 -0.016 0.000 0.908 217 V CB 2.245 34.061 31.823 -0.012 0.000 1.001 217 V HN 1.268 nan 8.190 nan 0.000 0.431 218 V N 3.750 123.698 119.914 0.056 0.000 2.709 218 V HA 0.747 4.863 4.120 -0.007 0.000 0.308 218 V C -2.853 173.295 176.094 0.090 0.000 1.062 218 V CA -2.493 59.836 62.300 0.049 0.000 0.901 218 V CB 1.536 33.386 31.823 0.045 0.000 1.003 218 V HN 0.759 nan 8.190 nan 0.000 0.425 219 P HA 0.175 nan 4.420 nan 0.000 0.270 219 P C -1.369 175.961 177.300 0.049 0.000 1.223 219 P CA 0.116 63.217 63.100 0.000 0.000 0.785 219 P CB 0.180 31.865 31.700 -0.026 0.000 0.923 220 Y N 1.212 121.425 120.300 -0.144 0.000 2.327 220 Y HA 0.382 4.926 4.550 -0.010 0.000 0.336 220 Y C -0.227 175.641 175.900 -0.054 0.000 1.035 220 Y CA -0.357 57.671 58.100 -0.120 0.000 1.165 220 Y CB 0.706 38.946 38.460 -0.367 0.000 1.181 220 Y HN 0.272 nan 8.280 nan 0.000 0.494 221 E N 7.992 127.735 120.200 -0.761 0.000 2.191 221 E HA 0.408 4.754 4.350 -0.007 0.000 0.263 221 E C -2.707 173.403 176.600 -0.815 0.000 0.881 221 E CA -2.583 53.461 56.400 -0.593 0.000 0.757 221 E CB 1.426 30.950 29.700 -0.293 0.000 1.147 221 E HN 0.460 nan 8.360 nan 0.000 0.414 222 P HA 0.045 nan 4.420 nan 0.000 0.260 222 P C -2.386 174.795 177.300 -0.200 0.000 1.185 222 P CA -0.723 62.215 63.100 -0.270 0.000 0.763 222 P CB -0.101 31.563 31.700 -0.059 0.000 0.776 223 P HA -0.071 nan 4.420 nan 0.000 0.261 223 P C 0.202 177.455 177.300 -0.077 0.000 1.173 223 P CA 0.447 63.480 63.100 -0.113 0.000 0.760 223 P CB 0.407 32.065 31.700 -0.070 0.000 0.783 224 E N 1.775 121.926 120.200 -0.082 0.000 2.391 224 E HA -0.002 4.343 4.350 -0.007 0.000 0.255 224 E C 0.897 177.475 176.600 -0.036 0.000 1.187 224 E CA -0.556 55.810 56.400 -0.057 0.000 0.941 224 E CB 0.578 30.243 29.700 -0.059 0.000 1.010 224 E HN 0.096 nan 8.360 nan 0.000 0.458 225 V N 2.227 122.127 119.914 -0.024 0.000 2.392 225 V HA -0.207 3.908 4.120 -0.007 0.000 0.249 225 V C 1.871 177.959 176.094 -0.010 0.000 1.059 225 V CA 2.275 64.569 62.300 -0.011 0.000 1.051 225 V CB -0.706 31.113 31.823 -0.008 0.000 0.658 225 V HN 0.870 nan 8.190 nan 0.000 0.455 226 G N -1.163 107.625 108.800 -0.019 0.000 2.683 226 G HA2 0.014 3.970 3.960 -0.007 0.000 0.213 226 G HA3 0.014 3.970 3.960 -0.007 0.000 0.213 226 G C 0.703 175.588 174.900 -0.025 0.000 1.142 226 G CA 0.345 45.435 45.100 -0.017 0.000 0.793 226 G HN 0.506 nan 8.290 nan 0.000 0.534 227 S N 0.661 116.335 115.700 -0.043 0.000 2.608 227 S HA 0.387 4.852 4.470 -0.007 0.000 0.291 227 S C 0.204 174.761 174.600 -0.071 0.000 1.146 227 S CA -0.541 57.614 58.200 -0.074 0.000 1.043 227 S CB 1.652 64.787 63.200 -0.108 0.000 1.037 227 S HN 0.450 nan 8.310 nan 0.000 0.520 228 D N -1.049 119.282 120.400 -0.115 0.000 2.500 228 D HA 0.172 4.807 4.640 -0.007 0.000 0.217 228 D C 0.633 176.722 176.300 -0.351 0.000 1.159 228 D CA -0.023 53.923 54.000 -0.089 0.000 0.828 228 D CB -0.249 40.599 40.800 0.080 0.000 1.039 228 D HN 0.533 nan 8.370 nan 0.000 0.512 229 C N -1.201 117.774 119.300 -0.542 0.000 3.284 229 C HA 0.695 5.150 4.460 -0.007 0.000 0.348 229 C C -0.703 173.987 174.990 -0.500 0.000 1.448 229 C CA -0.670 57.869 59.018 -0.799 0.000 1.223 229 C CB 1.188 27.759 27.740 -1.950 0.000 1.588 229 C HN -0.007 nan 8.230 nan 0.000 0.451 230 T N 2.225 116.507 114.554 -0.454 0.000 2.743 230 T HA 0.556 4.901 4.350 -0.007 0.000 0.292 230 T C -0.121 174.335 174.700 -0.406 0.000 0.972 230 T CA 0.239 62.134 62.100 -0.342 0.000 0.967 230 T CB 0.771 69.484 68.868 -0.257 0.000 0.926 230 T HN 0.813 nan 8.240 nan 0.000 0.459 231 T N 5.029 119.385 114.554 -0.330 0.000 2.743 231 T HA 0.519 4.865 4.350 -0.007 0.000 0.292 231 T C 0.161 174.649 174.700 -0.352 0.000 0.972 231 T CA -0.427 61.464 62.100 -0.348 0.000 0.967 231 T CB 0.210 68.914 68.868 -0.273 0.000 0.926 231 T HN 0.427 nan 8.240 nan 0.000 0.459 232 I N 3.042 123.337 120.570 -0.458 0.000 2.493 232 I HA 0.311 4.477 4.170 -0.007 0.000 0.298 232 I C 0.187 175.908 176.117 -0.659 0.000 0.998 232 I CA -0.986 60.000 61.300 -0.523 0.000 1.137 232 I CB 1.432 39.017 38.000 -0.692 0.000 1.310 232 I HN 0.528 nan 8.210 nan 0.000 0.445 233 H N 6.220 125.052 119.070 -0.397 0.000 2.724 233 H HA 0.272 4.823 4.556 -0.008 0.000 0.278 233 H C -1.079 174.102 175.328 -0.246 0.000 1.159 233 H CA -0.340 55.568 56.048 -0.233 0.000 1.254 233 H CB 0.388 30.072 29.762 -0.130 0.000 1.412 233 H HN 0.369 nan 8.280 nan 0.000 0.488 234 Y N 1.793 122.117 120.300 0.041 0.000 2.307 234 Y HA 0.275 4.819 4.550 -0.010 0.000 0.324 234 Y C 0.783 176.672 175.900 -0.018 0.000 1.238 234 Y CA -0.213 57.879 58.100 -0.014 0.000 1.280 234 Y CB 1.163 39.616 38.460 -0.010 0.000 1.248 234 Y HN 0.284 nan 8.280 nan 0.000 0.508 235 K N 1.967 122.379 120.400 0.020 0.000 2.464 235 K HA 0.388 4.704 4.320 -0.007 0.000 0.253 235 K C -2.023 174.431 176.600 -0.244 0.000 0.933 235 K CA -0.979 55.306 56.287 -0.003 0.000 0.801 235 K CB 2.293 34.817 32.500 0.041 0.000 1.271 235 K HN 0.497 nan 8.250 nan 0.000 0.430 236 Y N 2.221 122.579 120.300 0.096 0.000 2.334 236 Y HA 0.225 4.771 4.550 -0.007 0.000 0.336 236 Y C 0.927 176.819 175.900 -0.013 0.000 0.960 236 Y CA -0.877 57.257 58.100 0.057 0.000 1.164 236 Y CB 1.328 39.823 38.460 0.059 0.000 1.155 236 Y HN 0.398 nan 8.280 nan 0.000 0.478 237 M N 1.865 121.500 119.600 0.060 0.000 2.568 237 M HA 0.153 4.628 4.480 -0.007 0.000 0.226 237 M C -0.491 175.753 176.300 -0.093 0.000 1.148 237 M CA 0.275 55.545 55.300 -0.050 0.000 1.007 237 M CB -1.020 31.548 32.600 -0.052 0.000 1.651 237 M HN 0.534 nan 8.290 nan 0.000 0.488 238 C N -1.109 118.189 119.300 -0.003 0.000 3.086 238 C HA 0.507 4.963 4.460 -0.007 0.000 0.311 238 C C -0.363 174.663 174.990 0.061 0.000 1.260 238 C CA -1.182 57.877 59.018 0.070 0.000 1.426 238 C CB 1.627 29.478 27.740 0.185 0.000 1.826 238 C HN 0.426 nan 8.230 nan 0.000 0.474 239 Y N 1.086 121.501 120.300 0.193 0.000 2.301 239 Y HA 0.132 4.678 4.550 -0.007 0.000 0.328 239 Y C 1.761 177.723 175.900 0.104 0.000 1.242 239 Y CA 0.208 58.389 58.100 0.135 0.000 1.323 239 Y CB 1.012 39.552 38.460 0.134 0.000 1.266 239 Y HN 0.772 nan 8.280 nan 0.000 0.527 240 S N 0.223 116.080 115.700 0.261 0.000 2.400 240 S HA -0.189 4.276 4.470 -0.007 0.000 0.232 240 S C 1.786 176.467 174.600 0.135 0.000 1.025 240 S CA 1.624 59.913 58.200 0.148 0.000 0.993 240 S CB -0.351 62.900 63.200 0.085 0.000 0.808 240 S HN 0.780 nan 8.310 nan 0.000 0.478 241 S N -0.365 115.424 115.700 0.148 0.000 2.593 241 S HA 0.115 4.581 4.470 -0.007 0.000 0.217 241 S C 0.612 175.275 174.600 0.106 0.000 0.966 241 S CA -0.372 57.880 58.200 0.086 0.000 0.914 241 S CB -0.834 62.379 63.200 0.022 0.000 0.776 241 S HN 0.378 nan 8.310 nan 0.000 0.523 242 C N 3.144 122.553 119.300 0.182 0.000 2.519 242 C HA 0.179 4.635 4.460 -0.007 0.000 0.402 242 C C 0.788 175.828 174.990 0.084 0.000 1.475 242 C CA -0.182 58.931 59.018 0.159 0.000 1.504 242 C CB -1.637 26.234 27.740 0.218 0.000 2.454 242 C HN 0.681 nan 8.230 nan 0.000 0.615 243 M N 3.964 123.589 119.600 0.041 0.000 2.217 243 M HA 0.389 4.865 4.480 -0.007 0.000 0.352 243 M C 1.221 177.535 176.300 0.024 0.000 1.376 243 M CA 1.626 56.936 55.300 0.016 0.000 1.107 243 M CB 0.256 32.852 32.600 -0.008 0.000 1.723 243 M HN 0.995 nan 8.290 nan 0.000 0.461 244 G N 2.636 111.450 108.800 0.023 0.000 2.175 244 G HA2 -0.200 3.755 3.960 -0.007 0.000 0.244 244 G HA3 -0.200 3.755 3.960 -0.007 0.000 0.244 244 G C 0.108 175.041 174.900 0.054 0.000 0.982 244 G CA 0.070 45.189 45.100 0.031 0.000 0.641 244 G HN 1.047 nan 8.290 nan 0.000 0.527 245 G N -0.772 108.070 108.800 0.070 0.000 3.267 245 G HA2 0.535 4.491 3.960 -0.007 0.000 0.200 245 G HA3 0.535 4.491 3.960 -0.007 0.000 0.200 245 G C 1.378 176.355 174.900 0.129 0.000 1.603 245 G CA 0.404 45.569 45.100 0.108 0.000 0.753 245 G HN 0.217 nan 8.290 nan 0.000 0.755 246 M N 0.703 120.400 119.600 0.161 0.000 2.374 246 M HA 0.016 4.492 4.480 -0.007 0.000 0.264 246 M C 0.370 176.705 176.300 0.059 0.000 1.067 246 M CA 0.706 56.134 55.300 0.213 0.000 1.103 246 M CB -0.388 32.334 32.600 0.204 0.000 1.402 246 M HN 0.370 nan 8.290 nan 0.000 0.444 247 N N 1.808 120.527 118.700 0.030 0.000 2.716 247 N HA -0.204 4.531 4.740 -0.007 0.000 0.250 247 N C -0.236 175.247 175.510 -0.045 0.000 1.033 247 N CA 0.945 53.978 53.050 -0.028 0.000 0.727 247 N CB -1.063 37.370 38.487 -0.092 0.000 0.950 247 N HN 0.513 nan 8.380 nan 0.000 0.541 248 R N -3.036 117.466 120.500 0.003 0.000 3.954 248 R HA -0.234 4.102 4.340 -0.007 0.000 0.422 248 R C -0.308 175.984 176.300 -0.014 0.000 1.091 248 R CA 1.292 57.394 56.100 0.002 0.000 1.168 248 R CB -1.113 29.181 30.300 -0.011 0.000 1.752 248 R HN 0.426 nan 8.270 nan 0.000 0.547 249 R N 2.084 122.559 120.500 -0.042 0.000 2.267 249 R HA 0.195 4.530 4.340 -0.007 0.000 0.319 249 R C -1.986 174.370 176.300 0.094 0.000 1.067 249 R CA -1.478 54.586 56.100 -0.060 0.000 0.936 249 R CB 0.535 30.615 30.300 -0.367 0.000 1.006 249 R HN -0.015 nan 8.270 nan 0.000 0.452 250 P HA -0.006 nan 4.420 nan 0.000 0.266 250 P C -0.450 176.912 177.300 0.104 0.000 1.195 250 P CA 0.308 63.439 63.100 0.052 0.000 0.768 250 P CB 0.608 32.321 31.700 0.021 0.000 0.838 251 I N -0.341 120.231 120.570 0.003 0.000 2.892 251 I HA 0.587 4.752 4.170 -0.007 0.000 0.306 251 I C -0.967 175.076 176.117 -0.124 0.000 1.078 251 I CA -1.647 59.618 61.300 -0.058 0.000 1.032 251 I CB 2.084 39.999 38.000 -0.141 0.000 1.229 251 I HN 0.103 nan 8.210 nan 0.000 0.435 252 L N 2.435 123.571 121.223 -0.145 0.000 2.334 252 L HA 0.555 4.890 4.340 -0.007 0.000 0.273 252 L C -0.342 176.358 176.870 -0.283 0.000 1.013 252 L CA -0.625 54.094 54.840 -0.201 0.000 0.816 252 L CB 2.237 44.222 42.059 -0.122 0.000 1.278 252 L HN 0.659 nan 8.230 nan 0.000 0.431 253 T N 3.331 117.576 114.554 -0.515 0.000 2.758 253 T HA 0.544 4.889 4.350 -0.007 0.000 0.285 253 T C -0.134 174.325 174.700 -0.402 0.000 0.981 253 T CA -0.206 61.577 62.100 -0.529 0.000 0.965 253 T CB 0.648 68.982 68.868 -0.890 0.000 0.927 253 T HN 0.249 nan 8.240 nan 0.000 0.448 254 I N 4.897 125.362 120.570 -0.174 0.000 2.330 254 I HA 0.365 4.530 4.170 -0.007 0.000 0.289 254 I C -0.368 175.778 176.117 0.048 0.000 1.001 254 I CA -0.796 60.482 61.300 -0.037 0.000 1.193 254 I CB 1.027 39.024 38.000 -0.006 0.000 1.345 254 I HN 0.350 nan 8.210 nan 0.000 0.461 255 I N 6.020 126.692 120.570 0.170 0.000 2.330 255 I HA 0.285 4.451 4.170 -0.007 0.000 0.289 255 I C 0.383 176.765 176.117 0.442 0.000 1.001 255 I CA -0.300 61.184 61.300 0.308 0.000 1.193 255 I CB 1.273 39.539 38.000 0.443 0.000 1.345 255 I HN 0.516 nan 8.210 nan 0.000 0.461 256 T N 4.091 118.833 114.554 0.312 0.000 2.855 256 T HA 0.620 4.966 4.350 -0.007 0.000 0.281 256 T C -0.501 174.214 174.700 0.024 0.000 1.007 256 T CA -0.799 61.448 62.100 0.244 0.000 1.009 256 T CB 2.303 71.247 68.868 0.127 0.000 0.983 256 T HN 0.318 nan 8.240 nan 0.000 0.455 257 L N 3.083 124.170 121.223 -0.227 0.000 2.265 257 L HA 0.579 4.915 4.340 -0.007 0.000 0.288 257 L C -0.076 176.628 176.870 -0.276 0.000 1.058 257 L CA 0.089 54.597 54.840 -0.553 0.000 0.809 257 L CB 0.026 41.559 42.059 -0.876 0.000 1.179 257 L HN 0.942 nan 8.230 nan 0.000 0.429 258 E N 2.076 122.103 120.200 -0.288 0.000 2.433 258 E HA 0.455 4.801 4.350 -0.007 0.000 0.278 258 E C -1.595 174.883 176.600 -0.204 0.000 0.976 258 E CA -1.039 55.254 56.400 -0.179 0.000 0.793 258 E CB 1.102 30.743 29.700 -0.098 0.000 1.311 258 E HN 0.543 nan 8.360 nan 0.000 0.460 259 D N 0.212 120.527 120.400 -0.142 0.000 2.411 259 D HA 0.026 4.661 4.640 -0.007 0.000 0.251 259 D C 1.003 177.241 176.300 -0.104 0.000 1.201 259 D CA -0.110 53.809 54.000 -0.134 0.000 0.996 259 D CB 0.676 41.421 40.800 -0.092 0.000 1.101 259 D HN 0.433 nan 8.370 nan 0.000 0.504 260 S N -0.450 115.197 115.700 -0.089 0.000 2.420 260 S HA -0.204 4.262 4.470 -0.007 0.000 0.237 260 S C 1.687 176.257 174.600 -0.049 0.000 1.023 260 S CA 1.153 59.313 58.200 -0.067 0.000 0.991 260 S CB -0.650 62.517 63.200 -0.055 0.000 0.792 260 S HN 0.444 nan 8.310 nan 0.000 0.488 261 S N 0.553 116.225 115.700 -0.046 0.000 2.527 261 S HA 0.415 4.880 4.470 -0.007 0.000 0.222 261 S C 1.478 176.058 174.600 -0.033 0.000 0.985 261 S CA 0.449 58.629 58.200 -0.034 0.000 0.921 261 S CB -0.020 63.163 63.200 -0.029 0.000 0.772 261 S HN 1.050 nan 8.310 nan 0.000 0.529 262 G N 2.110 110.884 108.800 -0.042 0.000 2.134 262 G HA2 -0.190 3.766 3.960 -0.007 0.000 0.209 262 G HA3 -0.190 3.766 3.960 -0.007 0.000 0.209 262 G C -0.368 174.511 174.900 -0.035 0.000 0.993 262 G CA -0.620 44.458 45.100 -0.037 0.000 0.669 262 G HN 0.396 nan 8.290 nan 0.000 0.519 263 N N 0.318 118.995 118.700 -0.039 0.000 2.497 263 N HA 0.360 5.096 4.740 -0.007 0.000 0.271 263 N C 0.359 175.850 175.510 -0.031 0.000 1.142 263 N CA -0.386 52.646 53.050 -0.031 0.000 0.965 263 N CB 1.643 40.115 38.487 -0.025 0.000 1.077 263 N HN 0.321 nan 8.380 nan 0.000 0.462 264 L N 3.023 124.231 121.223 -0.026 0.000 2.513 264 L HA 0.033 4.368 4.340 -0.007 0.000 0.272 264 L C 0.699 177.580 176.870 0.018 0.000 1.187 264 L CA 0.714 55.545 54.840 -0.014 0.000 0.895 264 L CB 0.116 42.153 42.059 -0.037 0.000 1.147 264 L HN 0.576 nan 8.230 nan 0.000 0.483 265 L N 4.223 125.477 121.223 0.052 0.000 2.653 265 L HA 0.502 4.838 4.340 -0.007 0.000 0.230 265 L C 0.847 177.887 176.870 0.282 0.000 1.055 265 L CA 0.323 55.253 54.840 0.149 0.000 0.880 265 L CB 0.273 42.376 42.059 0.073 0.000 1.195 265 L HN 0.789 nan 8.230 nan 0.000 0.492 266 G N 0.109 109.066 108.800 0.262 0.000 2.667 266 G HA2 0.525 4.481 3.960 -0.007 0.000 0.294 266 G HA3 0.525 4.481 3.960 -0.007 0.000 0.294 266 G C -1.928 173.286 174.900 0.523 0.000 1.467 266 G CA -0.485 44.915 45.100 0.501 0.000 0.852 266 G HN -0.105 nan 8.290 nan 0.000 0.521 267 R N 0.917 121.750 120.500 0.555 0.000 2.564 267 R HA 0.502 4.837 4.340 -0.007 0.000 0.284 267 R C -1.508 174.975 176.300 0.305 0.000 1.031 267 R CA -0.741 55.617 56.100 0.430 0.000 0.904 267 R CB 1.572 32.026 30.300 0.257 0.000 1.199 267 R HN 0.579 nan 8.270 nan 0.000 0.443 268 N N 0.523 119.377 118.700 0.256 0.000 2.571 268 N HA 0.475 5.210 4.740 -0.007 0.000 0.273 268 N C -1.635 173.979 175.510 0.174 0.000 1.340 268 N CA -0.485 52.631 53.050 0.110 0.000 0.789 268 N CB 2.385 40.800 38.487 -0.121 0.000 1.514 268 N HN 0.727 nan 8.380 nan 0.000 0.499 269 S N -0.445 115.372 115.700 0.194 0.000 2.552 269 S HA 0.771 5.236 4.470 -0.007 0.000 0.272 269 S C -1.529 173.243 174.600 0.286 0.000 1.150 269 S CA -0.938 57.357 58.200 0.159 0.000 0.849 269 S CB 1.070 64.300 63.200 0.050 0.000 1.113 269 S HN 0.458 nan 8.310 nan 0.000 0.458 270 F N -0.870 119.150 119.950 0.117 0.000 2.619 270 F HA 0.787 5.310 4.527 -0.006 0.000 0.308 270 F C -0.543 175.272 175.800 0.025 0.000 1.097 270 F CA -1.016 57.044 58.000 0.101 0.000 0.953 270 F CB 1.123 40.230 39.000 0.180 0.000 1.287 270 F HN 0.843 nan 8.300 nan 0.000 0.446 271 E N 1.690 121.925 120.200 0.057 0.000 2.366 271 E HA 0.585 4.931 4.350 -0.007 0.000 0.266 271 E C -1.521 175.019 176.600 -0.099 0.000 1.051 271 E CA -0.567 55.782 56.400 -0.085 0.000 0.884 271 E CB 1.433 31.082 29.700 -0.085 0.000 1.006 271 E HN 0.633 nan 8.360 nan 0.000 0.417 272 V N 4.339 124.124 119.914 -0.216 0.000 2.789 272 V HA 0.470 4.586 4.120 -0.007 0.000 0.311 272 V C -0.497 175.408 176.094 -0.315 0.000 1.073 272 V CA -0.781 61.343 62.300 -0.292 0.000 0.921 272 V CB 1.867 33.419 31.823 -0.450 0.000 1.009 272 V HN 0.704 nan 8.190 nan 0.000 0.426 273 R N 3.105 123.385 120.500 -0.366 0.000 2.500 273 R HA 0.659 4.995 4.340 -0.007 0.000 0.299 273 R C -1.993 174.231 176.300 -0.126 0.000 1.038 273 R CA -0.361 55.593 56.100 -0.243 0.000 0.903 273 R CB 1.905 32.014 30.300 -0.319 0.000 1.177 273 R HN 0.541 nan 8.270 nan 0.000 0.455 274 V N 5.328 125.225 119.914 -0.027 0.000 2.383 274 V HA 0.391 4.507 4.120 -0.007 0.000 0.275 274 V C 0.329 176.588 176.094 0.276 0.000 1.036 274 V CA -0.406 61.953 62.300 0.098 0.000 0.889 274 V CB 0.533 32.413 31.823 0.096 0.000 0.985 274 V HN 0.958 nan 8.190 nan 0.000 0.459 275 C N 2.580 122.066 119.300 0.309 0.000 3.285 275 C HA 0.885 5.341 4.460 -0.007 0.000 0.320 275 C C 1.441 176.616 174.990 0.308 0.000 1.411 275 C CA -0.207 58.979 59.018 0.281 0.000 1.429 275 C CB 1.331 29.168 27.740 0.162 0.000 1.812 275 C HN 0.844 nan 8.230 nan 0.000 0.454 276 A N -0.651 122.237 122.820 0.114 0.000 1.968 276 A HA 0.141 4.456 4.320 -0.007 0.000 0.217 276 A C 1.139 178.791 177.584 0.115 0.000 1.169 276 A CA 1.736 53.850 52.037 0.128 0.000 0.638 276 A CB -0.505 18.478 19.000 -0.028 0.000 0.812 276 A HN 1.413 nan 8.150 nan 0.000 0.446 277 C N 0.040 119.391 119.300 0.084 0.000 3.002 277 C HA 0.563 5.019 4.460 -0.007 0.000 0.248 277 C C -1.755 173.276 174.990 0.068 0.000 1.153 277 C CA -1.713 57.344 59.018 0.065 0.000 1.502 277 C CB 0.041 27.798 27.740 0.028 0.000 1.805 277 C HN 0.303 nan 8.230 nan 0.000 0.450 278 P HA -0.088 nan 4.420 nan 0.000 0.215 278 P C 1.681 178.943 177.300 -0.063 0.000 1.157 278 P CA 2.280 65.454 63.100 0.125 0.000 0.874 278 P CB 0.115 31.918 31.700 0.172 0.000 0.790 279 G N -0.218 108.549 108.800 -0.056 0.000 2.440 279 G HA2 -0.300 3.655 3.960 -0.007 0.000 0.218 279 G HA3 -0.300 3.655 3.960 -0.007 0.000 0.218 279 G C 1.763 176.569 174.900 -0.156 0.000 1.154 279 G CA 0.758 45.787 45.100 -0.117 0.000 0.767 279 G HN 0.220 nan 8.290 nan 0.000 0.552 280 R N 0.360 120.800 120.500 -0.100 0.000 2.062 280 R HA -0.067 4.268 4.340 -0.007 0.000 0.229 280 R C 2.046 178.268 176.300 -0.130 0.000 1.128 280 R CA 1.648 57.692 56.100 -0.093 0.000 0.960 280 R CB -0.426 29.847 30.300 -0.046 0.000 0.855 280 R HN 0.171 nan 8.270 nan 0.000 0.432 281 D N 0.262 120.595 120.400 -0.112 0.000 2.149 281 D HA -0.191 4.444 4.640 -0.007 0.000 0.198 281 D C 1.950 178.042 176.300 -0.347 0.000 0.990 281 D CA 1.075 55.023 54.000 -0.087 0.000 0.839 281 D CB -0.259 40.609 40.800 0.112 0.000 0.948 281 D HN 0.296 nan 8.370 nan 0.000 0.460 282 R N 0.816 120.814 120.500 -0.837 0.000 2.066 282 R HA -0.082 4.254 4.340 -0.007 0.000 0.232 282 R C 2.289 178.274 176.300 -0.526 0.000 1.131 282 R CA 1.076 56.387 56.100 -1.315 0.000 0.955 282 R CB -0.042 29.481 30.300 -1.296 0.000 0.851 282 R HN 0.041 nan 8.270 nan 0.000 0.432 283 R N -0.123 120.173 120.500 -0.340 0.000 2.091 283 R HA -0.117 4.219 4.340 -0.007 0.000 0.238 283 R C 1.775 177.993 176.300 -0.136 0.000 1.136 283 R CA 2.181 58.165 56.100 -0.193 0.000 0.959 283 R CB -0.394 29.823 30.300 -0.138 0.000 0.856 283 R HN 0.266 nan 8.270 nan 0.000 0.437 284 T N 1.011 115.491 114.554 -0.124 0.000 2.652 284 T HA -0.139 4.207 4.350 -0.007 0.000 0.267 284 T C 1.487 176.160 174.700 -0.044 0.000 1.039 284 T CA 1.791 63.852 62.100 -0.066 0.000 1.153 284 T CB -0.164 68.680 68.868 -0.041 0.000 0.863 284 T HN 0.467 nan 8.240 nan 0.000 0.428 285 E N 0.849 121.026 120.200 -0.038 0.000 2.106 285 E HA -0.115 4.231 4.350 -0.007 0.000 0.192 285 E C 2.319 178.913 176.600 -0.010 0.000 0.984 285 E CA 0.845 57.256 56.400 0.017 0.000 0.806 285 E CB -0.105 29.674 29.700 0.132 0.000 0.750 285 E HN 0.599 nan 8.360 nan 0.000 0.458 286 E N 0.783 120.949 120.200 -0.058 0.000 2.152 286 E HA -0.142 4.203 4.350 -0.007 0.000 0.192 286 E C 1.837 178.412 176.600 -0.043 0.000 0.983 286 E CA 0.687 57.053 56.400 -0.056 0.000 0.818 286 E CB 0.098 29.742 29.700 -0.092 0.000 0.758 286 E HN 0.305 nan 8.360 nan 0.000 0.467 287 E N 0.624 120.797 120.200 -0.045 0.000 2.230 287 E HA -0.015 4.331 4.350 -0.007 0.000 0.192 287 E C 0.087 176.674 176.600 -0.021 0.000 0.987 287 E CA 0.026 56.406 56.400 -0.033 0.000 0.841 287 E CB 0.077 29.755 29.700 -0.037 0.000 0.783 287 E HN 0.100 nan 8.360 nan 0.000 0.481 288 N N 1.102 119.792 118.700 -0.017 0.000 2.470 288 N HA 0.299 5.035 4.740 -0.007 0.000 0.268 288 N C -0.752 174.755 175.510 -0.005 0.000 1.136 288 N CA 0.378 53.423 53.050 -0.008 0.000 0.961 288 N CB 0.733 39.219 38.487 -0.001 0.000 1.067 288 N HN -0.068 nan 8.380 nan 0.000 0.468 289 L N 0.000 121.220 121.223 -0.004 0.000 2.949 289 L HA 0.000 4.336 4.340 -0.007 0.000 0.249 289 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 289 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 289 L HN 0.000 nan 8.230 nan 0.000 0.502