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 2j1y_1_A DATA FIRST_RESID 95 DATA SEQUENCE SSVPSQKTYQ GSYGFRLGFL HSGTAKSVTC TYSPALNKLF CQLAKTCPVQ DATA SEQUENCE LWVDSTPPPG TRVRAMAIYK QSQHMTEVVR RCPHHERXXX SDGLAPPQHL DATA SEQUENCE IRVEGNLRAE YLDDRNTFRH SVVVPYEPPE VGSDCTTIHY NYMCYSSCMG DATA SEQUENCE SMNRRPILTI ITLEDSSGNL LGRDSFEVRV CACPGRDRRT EEENL 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 95 S HA 0.000 nan 4.470 nan 0.000 0.327 95 S C 0.000 174.599 174.600 -0.002 0.000 1.055 95 S CA 0.000 58.201 58.200 0.002 0.000 1.107 95 S CB 0.000 63.205 63.200 0.008 0.000 0.593 96 S N 0.104 115.802 115.700 -0.004 0.000 2.472 96 S HA 0.822 5.292 4.470 -0.000 0.000 0.303 96 S C -0.525 174.072 174.600 -0.006 0.000 1.099 96 S CA -0.056 58.138 58.200 -0.009 0.000 1.077 96 S CB 0.643 63.832 63.200 -0.019 0.000 1.031 96 S HN 1.933 nan 8.310 nan 0.000 0.487 97 V N 2.429 122.341 119.914 -0.005 0.000 2.962 97 V HA 0.784 4.904 4.120 -0.000 0.000 0.313 97 V C -2.898 173.192 176.094 -0.007 0.000 1.099 97 V CA -2.465 59.835 62.300 -0.000 0.000 0.971 97 V CB 0.578 32.407 31.823 0.010 0.000 1.028 97 V HN 0.718 nan 8.190 nan 0.000 0.430 98 P HA 0.240 nan 4.420 nan 0.000 0.267 98 P C 0.001 177.298 177.300 -0.005 0.000 1.205 98 P CA 0.432 63.525 63.100 -0.012 0.000 0.765 98 P CB 0.590 32.279 31.700 -0.018 0.000 0.828 99 S N 1.772 117.470 115.700 -0.003 0.000 2.572 99 S HA 0.039 4.508 4.470 -0.000 0.000 0.279 99 S C 0.718 175.329 174.600 0.017 0.000 1.341 99 S CA -0.230 57.972 58.200 0.003 0.000 1.043 99 S CB 0.147 63.345 63.200 -0.003 0.000 0.887 99 S HN 0.582 nan 8.310 nan 0.000 0.516 100 Q N 2.308 122.123 119.800 0.025 0.000 2.135 100 Q HA 0.334 4.674 4.340 -0.000 0.000 0.222 100 Q C -0.174 175.863 176.000 0.061 0.000 0.808 100 Q CA -0.514 55.313 55.803 0.040 0.000 1.049 100 Q CB 0.019 28.773 28.738 0.026 0.000 1.168 100 Q HN 0.545 nan 8.270 nan 0.000 0.483 101 K N 1.952 122.386 120.400 0.057 0.000 2.379 101 K HA 0.121 4.441 4.320 -0.000 0.000 0.284 101 K C -0.650 176.023 176.600 0.123 0.000 1.044 101 K CA 0.070 56.400 56.287 0.071 0.000 0.974 101 K CB 0.731 33.255 32.500 0.040 0.000 0.962 101 K HN 0.030 nan 8.250 nan 0.000 0.474 102 T N 4.078 118.714 114.554 0.136 0.000 2.928 102 T HA -0.010 4.340 4.350 -0.000 0.000 0.305 102 T C -0.980 173.877 174.700 0.261 0.000 1.035 102 T CA 0.398 62.606 62.100 0.181 0.000 1.145 102 T CB 0.063 69.014 68.868 0.140 0.000 0.963 102 T HN 0.452 nan 8.240 nan 0.000 0.545 103 Y N 2.245 122.618 120.300 0.121 0.000 2.301 103 Y HA 0.250 4.800 4.550 -0.000 0.000 0.325 103 Y C 0.731 176.729 175.900 0.163 0.000 1.103 103 Y CA -0.992 57.175 58.100 0.111 0.000 1.182 103 Y CB 0.936 39.451 38.460 0.091 0.000 1.139 103 Y HN 0.660 nan 8.280 nan 0.000 0.443 104 Q N 3.943 123.673 119.800 -0.117 0.000 2.172 104 Q HA 0.172 4.512 4.340 -0.000 0.000 0.200 104 Q C 1.196 176.989 176.000 -0.345 0.000 0.964 104 Q CA 0.991 56.725 55.803 -0.115 0.000 0.855 104 Q CB 0.147 28.851 28.738 -0.057 0.000 0.918 104 Q HN 1.052 nan 8.270 nan 0.000 0.444 105 G N 0.525 108.788 108.800 -0.895 0.000 2.692 105 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.248 105 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.248 105 G C 0.534 175.183 174.900 -0.419 0.000 1.340 105 G CA 0.050 44.604 45.100 -0.910 0.000 0.896 105 G HN 0.274 nan 8.290 nan 0.000 0.570 106 S N -0.784 114.660 115.700 -0.427 0.000 2.419 106 S HA -0.063 4.407 4.470 -0.000 0.000 0.233 106 S C 1.582 175.730 174.600 -0.752 0.000 1.016 106 S CA 2.362 60.202 58.200 -0.601 0.000 0.974 106 S CB -0.233 62.481 63.200 -0.810 0.000 0.786 106 S HN 0.508 nan 8.310 nan 0.000 0.492 107 Y N 0.449 120.700 120.300 -0.080 0.000 2.485 107 Y HA 0.395 4.945 4.550 -0.000 0.000 0.260 107 Y C 1.520 177.427 175.900 0.011 0.000 1.173 107 Y CA -0.500 57.575 58.100 -0.042 0.000 1.252 107 Y CB -0.302 38.108 38.460 -0.083 0.000 1.123 107 Y HN 0.210 nan 8.280 nan 0.000 0.524 108 G N 1.189 110.015 108.800 0.044 0.000 2.314 108 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.292 108 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.292 108 G C -0.197 174.792 174.900 0.148 0.000 1.059 108 G CA -0.129 45.008 45.100 0.062 0.000 0.982 108 G HN 0.353 nan 8.290 nan 0.000 0.505 109 F N 2.346 122.302 119.950 0.010 0.000 2.438 109 F HA 0.699 5.226 4.527 -0.000 0.000 0.356 109 F C 0.703 176.540 175.800 0.061 0.000 1.099 109 F CA -0.748 57.282 58.000 0.049 0.000 1.185 109 F CB 0.623 39.640 39.000 0.028 0.000 1.115 109 F HN 0.563 nan 8.300 nan 0.000 0.526 110 R N 6.232 126.325 120.500 -0.677 0.000 2.692 110 R HA 0.458 4.798 4.340 -0.000 0.000 0.269 110 R C -2.263 173.698 176.300 -0.565 0.000 1.030 110 R CA -0.895 54.849 56.100 -0.594 0.000 0.882 110 R CB 0.658 30.825 30.300 -0.221 0.000 1.250 110 R HN 0.753 nan 8.270 nan 0.000 0.465 111 L N 0.389 121.369 121.223 -0.405 0.000 2.399 111 L HA 0.791 5.131 4.340 -0.000 0.000 0.265 111 L C 0.813 177.467 176.870 -0.360 0.000 1.089 111 L CA -0.530 54.101 54.840 -0.348 0.000 0.802 111 L CB 1.563 43.434 42.059 -0.314 0.000 1.180 111 L HN 0.941 nan 8.230 nan 0.000 0.454 112 G N 0.469 108.976 108.800 -0.489 0.000 2.619 112 G HA2 0.752 4.712 3.960 -0.000 0.000 0.296 112 G HA3 0.752 4.712 3.960 -0.000 0.000 0.296 112 G C -1.672 172.694 174.900 -0.891 0.000 1.334 112 G CA -0.351 44.485 45.100 -0.441 0.000 0.934 112 G HN 0.298 nan 8.290 nan 0.000 0.476 113 F N -0.706 119.062 119.950 -0.303 0.000 2.613 113 F HA 0.511 5.038 4.527 -0.000 0.000 0.314 113 F C 0.336 175.953 175.800 -0.306 0.000 1.075 113 F CA -0.983 56.835 58.000 -0.304 0.000 0.945 113 F CB 1.864 40.567 39.000 -0.496 0.000 1.310 113 F HN 0.217 nan 8.300 nan 0.000 0.467 114 L N 2.494 123.704 121.223 -0.022 0.000 2.483 114 L HA 0.082 4.422 4.340 -0.000 0.000 0.276 114 L C 0.165 176.942 176.870 -0.154 0.000 1.213 114 L CA -0.169 54.600 54.840 -0.118 0.000 0.843 114 L CB 0.157 42.227 42.059 0.019 0.000 1.107 114 L HN 0.527 nan 8.230 nan 0.000 0.487 115 H N 2.156 121.308 119.070 0.137 0.000 2.820 115 H HA 0.128 4.684 4.556 -0.000 0.000 0.248 115 H C 0.651 176.033 175.328 0.091 0.000 1.714 115 H CA -0.203 55.915 56.048 0.118 0.000 1.334 115 H CB 0.468 30.283 29.762 0.089 0.000 1.693 115 H HN 0.585 nan 8.280 nan 0.000 0.548 116 S N 1.053 116.844 115.700 0.152 0.000 2.470 116 S HA 0.121 4.591 4.470 -0.000 0.000 0.225 116 S C 1.435 176.082 174.600 0.078 0.000 1.006 116 S CA 0.401 58.664 58.200 0.104 0.000 0.934 116 S CB 0.309 63.566 63.200 0.094 0.000 0.778 116 S HN 0.993 nan 8.310 nan 0.000 0.517 117 G N 1.306 110.150 108.800 0.074 0.000 2.741 117 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.222 117 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.222 117 G C 0.220 175.120 174.900 -0.000 0.000 1.364 117 G CA 0.058 45.178 45.100 0.033 0.000 0.866 117 G HN 0.707 nan 8.290 nan 0.000 0.555 118 T N -2.349 112.191 114.554 -0.024 0.000 3.296 118 T HA 0.739 5.089 4.350 -0.000 0.000 0.285 118 T C 0.924 175.603 174.700 -0.035 0.000 1.014 118 T CA 1.276 63.344 62.100 -0.052 0.000 0.920 118 T CB 0.326 69.135 68.868 -0.097 0.000 1.143 118 T HN 2.222 nan 8.240 nan 0.000 0.522 119 A N 2.382 125.194 122.820 -0.013 0.000 2.507 119 A HA 0.348 4.668 4.320 -0.000 0.000 0.235 119 A C 1.650 179.231 177.584 -0.005 0.000 1.070 119 A CA -0.009 52.023 52.037 -0.007 0.000 0.768 119 A CB 0.299 19.301 19.000 0.004 0.000 1.011 119 A HN 0.698 nan 8.150 nan 0.000 0.502 120 K N 0.446 120.844 120.400 -0.003 0.000 2.360 120 K HA -0.124 4.196 4.320 -0.000 0.000 0.201 120 K C 1.400 178.008 176.600 0.013 0.000 1.046 120 K CA 1.820 58.109 56.287 0.002 0.000 0.945 120 K CB -0.254 32.247 32.500 0.003 0.000 0.750 120 K HN 0.647 nan 8.250 nan 0.000 0.464 121 S N 1.049 116.758 115.700 0.014 0.000 2.522 121 S HA -0.008 4.462 4.470 -0.000 0.000 0.227 121 S C 1.037 175.653 174.600 0.026 0.000 0.986 121 S CA -0.049 58.163 58.200 0.020 0.000 0.929 121 S CB -0.769 62.442 63.200 0.019 0.000 0.769 121 S HN 0.308 nan 8.310 nan 0.000 0.529 122 V N 1.345 121.275 119.914 0.026 0.000 2.811 122 V HA 0.511 4.631 4.120 -0.000 0.000 0.302 122 V C 1.128 177.251 176.094 0.048 0.000 1.063 122 V CA 0.296 62.618 62.300 0.037 0.000 1.088 122 V CB 0.725 32.569 31.823 0.035 0.000 0.982 122 V HN 0.470 nan 8.190 nan 0.000 0.485 123 T N -0.266 114.322 114.554 0.057 0.000 2.985 123 T HA 0.269 4.619 4.350 -0.000 0.000 0.254 123 T C 0.389 175.144 174.700 0.093 0.000 1.021 123 T CA 0.493 62.634 62.100 0.069 0.000 0.957 123 T CB -0.088 68.812 68.868 0.054 0.000 1.047 123 T HN 1.040 nan 8.240 nan 0.000 0.511 124 C N 1.556 120.915 119.300 0.098 0.000 2.752 124 C HA 0.755 5.215 4.460 -0.000 0.000 0.360 124 C C -1.009 174.062 174.990 0.136 0.000 1.081 124 C CA -0.087 59.010 59.018 0.132 0.000 1.272 124 C CB 0.690 28.509 27.740 0.132 0.000 1.754 124 C HN 0.507 nan 8.230 nan 0.000 0.483 125 T N 4.330 118.986 114.554 0.170 0.000 2.993 125 T HA 0.544 4.894 4.350 -0.000 0.000 0.312 125 T C -1.841 172.992 174.700 0.221 0.000 1.115 125 T CA -0.199 61.995 62.100 0.156 0.000 1.027 125 T CB 1.161 70.072 68.868 0.072 0.000 1.116 125 T HN 0.737 nan 8.240 nan 0.000 0.464 126 Y N 3.444 123.754 120.300 0.017 0.000 2.342 126 Y HA 0.662 5.212 4.550 -0.000 0.000 0.334 126 Y C -0.000 175.884 175.900 -0.027 0.000 1.067 126 Y CA -0.644 57.388 58.100 -0.114 0.000 1.128 126 Y CB 1.648 39.858 38.460 -0.418 0.000 1.200 126 Y HN 0.543 nan 8.280 nan 0.000 0.464 127 S N 7.954 123.257 115.700 -0.662 0.000 2.420 127 S HA 0.381 4.851 4.470 -0.000 0.000 0.313 127 S C -2.145 171.899 174.600 -0.927 0.000 1.079 127 S CA -1.688 56.197 58.200 -0.525 0.000 1.104 127 S CB 0.991 64.103 63.200 -0.147 0.000 0.969 127 S HN 0.651 nan 8.310 nan 0.000 0.471 128 P HA 0.018 nan 4.420 nan 0.000 0.217 128 P C 1.375 178.589 177.300 -0.143 0.000 1.151 128 P CA 1.052 64.014 63.100 -0.231 0.000 0.828 128 P CB 0.081 31.823 31.700 0.070 0.000 0.788 129 A N -0.635 122.111 122.820 -0.123 0.000 1.933 129 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 129 A C 1.990 179.536 177.584 -0.062 0.000 1.175 129 A CA 1.467 53.465 52.037 -0.065 0.000 0.628 129 A CB -1.485 17.485 19.000 -0.051 0.000 0.814 129 A HN 0.164 nan 8.150 nan 0.000 0.444 130 L N -1.209 119.953 121.223 -0.102 0.000 2.585 130 L HA 0.154 4.494 4.340 -0.000 0.000 0.226 130 L C 0.816 177.635 176.870 -0.084 0.000 1.113 130 L CA 0.234 55.037 54.840 -0.062 0.000 0.876 130 L CB -0.381 41.674 42.059 -0.008 0.000 1.072 130 L HN 0.634 nan 8.230 nan 0.000 0.468 131 N N 1.949 120.548 118.700 -0.168 0.000 2.705 131 N HA -0.240 4.500 4.740 -0.000 0.000 0.255 131 N C -0.117 175.374 175.510 -0.032 0.000 1.008 131 N CA 0.436 53.456 53.050 -0.049 0.000 0.742 131 N CB -0.304 38.261 38.487 0.130 0.000 0.906 131 N HN 0.364 nan 8.380 nan 0.000 0.541 132 K N 1.385 121.614 120.400 -0.284 0.000 2.482 132 K HA 0.417 4.737 4.320 -0.000 0.000 0.251 132 K C -1.234 175.221 176.600 -0.241 0.000 0.936 132 K CA -0.788 55.379 56.287 -0.200 0.000 0.791 132 K CB 1.203 33.548 32.500 -0.257 0.000 1.213 132 K HN 0.158 nan 8.250 nan 0.000 0.428 133 L N 4.727 125.871 121.223 -0.131 0.000 2.289 133 L HA 0.531 4.871 4.340 -0.000 0.000 0.285 133 L C -1.608 175.124 176.870 -0.231 0.000 1.049 133 L CA 0.013 54.815 54.840 -0.062 0.000 0.804 133 L CB 0.538 42.595 42.059 -0.004 0.000 1.195 133 L HN 0.519 nan 8.230 nan 0.000 0.428 134 F N 4.714 124.652 119.950 -0.020 0.000 2.426 134 F HA 0.606 5.133 4.527 -0.000 0.000 0.348 134 F C 0.303 176.114 175.800 0.019 0.000 1.124 134 F CA -0.494 57.499 58.000 -0.011 0.000 1.008 134 F CB 1.266 40.257 39.000 -0.014 0.000 1.139 134 F HN 0.700 nan 8.300 nan 0.000 0.452 135 C N 0.857 120.243 119.300 0.143 0.000 3.323 135 C HA 0.733 5.193 4.460 -0.000 0.000 0.324 135 C C -0.837 174.229 174.990 0.127 0.000 1.428 135 C CA -1.057 58.043 59.018 0.136 0.000 1.368 135 C CB 1.477 29.298 27.740 0.136 0.000 1.731 135 C HN 0.812 nan 8.230 nan 0.000 0.455 136 Q N 0.316 120.189 119.800 0.121 0.000 2.193 136 Q HA 0.554 4.894 4.340 -0.000 0.000 0.246 136 Q C -0.629 175.392 176.000 0.036 0.000 0.959 136 Q CA -0.771 55.101 55.803 0.114 0.000 0.904 136 Q CB 1.459 30.265 28.738 0.113 0.000 1.238 136 Q HN 0.686 nan 8.270 nan 0.000 0.469 137 L N 1.583 122.762 121.223 -0.074 0.000 2.584 137 L HA 0.063 4.403 4.340 -0.000 0.000 0.272 137 L C 0.440 177.238 176.870 -0.119 0.000 1.195 137 L CA 1.579 56.253 54.840 -0.277 0.000 0.920 137 L CB -0.198 41.460 42.059 -0.667 0.000 1.173 137 L HN 0.875 nan 8.230 nan 0.000 0.489 138 A N 2.610 125.381 122.820 -0.081 0.000 3.132 138 A HA -0.276 4.044 4.320 -0.000 0.000 0.266 138 A C 0.918 178.509 177.584 0.011 0.000 1.216 138 A CA 1.810 53.828 52.037 -0.032 0.000 0.985 138 A CB -2.253 16.708 19.000 -0.065 0.000 1.102 138 A HN 0.720 nan 8.150 nan 0.000 0.833 139 K N 0.070 120.491 120.400 0.035 0.000 2.090 139 K HA 0.454 4.774 4.320 -0.000 0.000 0.250 139 K C 0.306 176.935 176.600 0.048 0.000 1.004 139 K CA -0.035 56.273 56.287 0.035 0.000 0.919 139 K CB 0.435 32.959 32.500 0.040 0.000 1.045 139 K HN 0.274 nan 8.250 nan 0.000 0.471 140 T N 1.278 115.827 114.554 -0.008 0.000 2.871 140 T HA 0.004 4.353 4.350 -0.000 0.000 0.296 140 T C -0.229 174.474 174.700 0.004 0.000 0.998 140 T CA 0.050 62.108 62.100 -0.071 0.000 1.162 140 T CB -0.348 68.363 68.868 -0.261 0.000 0.947 140 T HN 0.453 nan 8.240 nan 0.000 0.536 141 C N 7.663 127.023 119.300 0.100 0.000 2.294 141 C HA 0.399 4.859 4.460 -0.000 0.000 0.319 141 C C -2.303 172.825 174.990 0.230 0.000 1.164 141 C CA -1.777 57.373 59.018 0.221 0.000 1.497 141 C CB 0.191 28.185 27.740 0.423 0.000 2.061 141 C HN 0.626 nan 8.230 nan 0.000 0.438 142 P HA 0.345 nan 4.420 nan 0.000 0.282 142 P C -0.690 176.701 177.300 0.152 0.000 1.262 142 P CA 0.075 63.302 63.100 0.211 0.000 0.773 142 P CB 0.844 32.637 31.700 0.155 0.000 0.879 143 V N 4.845 124.821 119.914 0.102 0.000 2.531 143 V HA 0.289 4.409 4.120 -0.000 0.000 0.301 143 V C -0.028 175.979 176.094 -0.145 0.000 1.034 143 V CA -0.575 61.679 62.300 -0.076 0.000 0.865 143 V CB 1.732 33.675 31.823 0.198 0.000 0.995 143 V HN 0.448 nan 8.190 nan 0.000 0.424 144 Q N 4.420 124.040 119.800 -0.300 0.000 2.230 144 Q HA 0.691 5.031 4.340 -0.000 0.000 0.253 144 Q C -1.190 174.742 176.000 -0.113 0.000 0.919 144 Q CA -0.551 55.141 55.803 -0.186 0.000 0.908 144 Q CB 2.339 31.037 28.738 -0.066 0.000 1.245 144 Q HN 0.592 nan 8.270 nan 0.000 0.437 145 L N 1.966 123.130 121.223 -0.097 0.000 2.287 145 L HA 0.486 4.826 4.340 -0.000 0.000 0.287 145 L C -1.095 175.745 176.870 -0.049 0.000 1.022 145 L CA -0.629 54.247 54.840 0.059 0.000 0.814 145 L CB 0.568 42.804 42.059 0.295 0.000 1.217 145 L HN 0.525 nan 8.230 nan 0.000 0.420 146 W N 3.793 125.045 121.300 -0.081 0.000 2.587 146 W HA 0.642 5.302 4.660 -0.000 0.000 0.324 146 W C -0.411 176.127 176.519 0.032 0.000 1.040 146 W CA -0.666 56.660 57.345 -0.032 0.000 1.222 146 W CB 1.996 31.401 29.460 -0.091 0.000 1.381 146 W HN 0.215 nan 8.180 nan 0.000 0.483 147 V N -0.576 119.504 119.914 0.276 0.000 2.962 147 V HA 0.532 4.652 4.120 -0.000 0.000 0.313 147 V C -0.088 176.125 176.094 0.198 0.000 1.099 147 V CA -0.816 61.628 62.300 0.240 0.000 0.971 147 V CB 2.539 34.484 31.823 0.203 0.000 1.028 147 V HN 0.522 nan 8.190 nan 0.000 0.430 148 D N 1.404 121.904 120.400 0.166 0.000 2.305 148 D HA 0.143 4.783 4.640 -0.000 0.000 0.206 148 D C 0.844 177.214 176.300 0.118 0.000 0.974 148 D CA 1.462 55.538 54.000 0.126 0.000 0.871 148 D CB 0.676 41.526 40.800 0.084 0.000 0.947 148 D HN 0.875 nan 8.370 nan 0.000 0.516 149 S N -1.159 114.634 115.700 0.155 0.000 2.564 149 S HA 0.438 4.907 4.470 -0.000 0.000 0.274 149 S C -0.429 174.281 174.600 0.183 0.000 1.124 149 S CA -0.861 57.437 58.200 0.162 0.000 0.869 149 S CB 2.092 65.391 63.200 0.165 0.000 1.105 149 S HN -0.187 nan 8.310 nan 0.000 0.472 150 T N 4.490 119.107 114.554 0.104 0.000 2.814 150 T HA 0.403 4.753 4.350 -0.000 0.000 0.297 150 T C -2.167 172.403 174.700 -0.218 0.000 0.956 150 T CA -0.548 61.547 62.100 -0.008 0.000 1.123 150 T CB 0.166 69.054 68.868 0.034 0.000 0.902 150 T HN 0.536 nan 8.240 nan 0.000 0.528 151 P HA 0.270 nan 4.420 nan 0.000 0.272 151 P C -2.665 174.329 177.300 -0.510 0.000 1.230 151 P CA -1.627 60.759 63.100 -1.190 0.000 0.788 151 P CB -0.401 30.492 31.700 -1.345 0.000 0.949 152 P HA 0.201 nan 4.420 nan 0.000 0.270 152 P C -2.322 174.912 177.300 -0.111 0.000 1.223 152 P CA -0.884 62.125 63.100 -0.151 0.000 0.785 152 P CB -1.258 30.392 31.700 -0.085 0.000 0.923 153 P HA 0.122 nan 4.420 nan 0.000 0.269 153 P C 0.866 178.146 177.300 -0.033 0.000 1.209 153 P CA 0.982 64.066 63.100 -0.027 0.000 0.776 153 P CB 0.150 31.839 31.700 -0.019 0.000 0.876 154 G N 0.619 109.407 108.800 -0.021 0.000 2.175 154 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.244 154 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.244 154 G C 0.362 175.243 174.900 -0.033 0.000 0.982 154 G CA 0.072 45.157 45.100 -0.024 0.000 0.641 154 G HN 0.616 nan 8.290 nan 0.000 0.527 155 T N 2.015 116.542 114.554 -0.045 0.000 2.926 155 T HA 0.536 4.886 4.350 -0.000 0.000 0.307 155 T C 0.667 175.360 174.700 -0.012 0.000 1.059 155 T CA 0.234 62.285 62.100 -0.081 0.000 1.122 155 T CB 0.805 69.542 68.868 -0.220 0.000 0.972 155 T HN 0.484 nan 8.240 nan 0.000 0.545 156 R N 0.978 121.454 120.500 -0.039 0.000 2.854 156 R HA 0.704 5.044 4.340 -0.000 0.000 0.271 156 R C -1.527 174.760 176.300 -0.022 0.000 0.994 156 R CA -0.966 55.127 56.100 -0.012 0.000 0.945 156 R CB 1.904 32.190 30.300 -0.024 0.000 1.194 156 R HN 0.334 nan 8.270 nan 0.000 0.476 157 V N 2.021 121.944 119.914 0.015 0.000 2.407 157 V HA 0.433 4.553 4.120 -0.000 0.000 0.291 157 V C -0.159 175.970 176.094 0.058 0.000 1.018 157 V CA -0.794 61.529 62.300 0.039 0.000 0.842 157 V CB 1.568 33.462 31.823 0.118 0.000 0.996 157 V HN 0.617 nan 8.190 nan 0.000 0.426 158 R N 3.278 123.808 120.500 0.049 0.000 2.589 158 R HA 0.852 5.192 4.340 -0.000 0.000 0.293 158 R C -0.599 175.745 176.300 0.073 0.000 0.963 158 R CA -0.341 55.788 56.100 0.049 0.000 0.905 158 R CB 1.807 32.117 30.300 0.017 0.000 1.144 158 R HN 0.816 nan 8.270 nan 0.000 0.459 159 A N 4.931 127.781 122.820 0.049 0.000 2.355 159 A HA 0.638 4.958 4.320 -0.000 0.000 0.317 159 A C -1.082 176.471 177.584 -0.052 0.000 1.094 159 A CA -0.774 51.241 52.037 -0.037 0.000 0.764 159 A CB 1.542 20.420 19.000 -0.203 0.000 1.230 159 A HN 0.802 nan 8.150 nan 0.000 0.448 160 M N 2.382 121.935 119.600 -0.079 0.000 2.421 160 M HA 0.686 5.166 4.480 -0.000 0.000 0.287 160 M C -1.256 174.975 176.300 -0.114 0.000 1.183 160 M CA -0.497 54.759 55.300 -0.073 0.000 0.916 160 M CB 2.050 34.622 32.600 -0.045 0.000 1.701 160 M HN 0.970 nan 8.290 nan 0.000 0.470 161 A N 4.835 127.582 122.820 -0.122 0.000 2.324 161 A HA 0.886 5.206 4.320 -0.000 0.000 0.330 161 A C -0.927 176.539 177.584 -0.198 0.000 1.165 161 A CA -0.754 51.186 52.037 -0.161 0.000 0.813 161 A CB 0.680 19.595 19.000 -0.143 0.000 1.197 161 A HN 0.933 nan 8.150 nan 0.000 0.484 162 I N -1.998 118.445 120.570 -0.213 0.000 2.969 162 I HA 0.638 4.808 4.170 -0.000 0.000 0.307 162 I C -1.393 174.582 176.117 -0.237 0.000 1.149 162 I CA -1.119 60.061 61.300 -0.200 0.000 1.008 162 I CB 1.591 39.543 38.000 -0.079 0.000 1.232 162 I HN 0.530 nan 8.210 nan 0.000 0.435 163 Y N 2.418 122.713 120.300 -0.008 0.000 2.425 163 Y HA 0.201 4.751 4.550 -0.000 0.000 0.331 163 Y C 1.466 177.375 175.900 0.016 0.000 1.157 163 Y CA 0.009 58.115 58.100 0.010 0.000 1.372 163 Y CB 1.077 39.572 38.460 0.057 0.000 1.253 163 Y HN 0.642 nan 8.280 nan 0.000 0.536 164 K N 1.552 122.056 120.400 0.172 0.000 2.167 164 K HA -0.060 4.259 4.320 -0.000 0.000 0.203 164 K C -0.155 176.507 176.600 0.103 0.000 1.052 164 K CA 0.697 57.041 56.287 0.095 0.000 0.956 164 K CB 0.173 32.707 32.500 0.056 0.000 0.735 164 K HN 0.738 nan 8.250 nan 0.000 0.451 165 Q N 0.698 120.587 119.800 0.148 0.000 2.314 165 Q HA 0.005 4.345 4.340 -0.000 0.000 0.258 165 Q C 1.085 177.117 176.000 0.054 0.000 0.954 165 Q CA -0.061 55.800 55.803 0.096 0.000 0.890 165 Q CB 1.582 30.399 28.738 0.132 0.000 1.210 165 Q HN 0.288 nan 8.270 nan 0.000 0.410 166 S N 1.993 117.696 115.700 0.005 0.000 2.387 166 S HA -0.278 4.192 4.470 -0.000 0.000 0.230 166 S C 1.617 176.179 174.600 -0.064 0.000 1.035 166 S CA 1.509 59.701 58.200 -0.014 0.000 1.014 166 S CB -0.198 62.990 63.200 -0.021 0.000 0.836 166 S HN 0.783 nan 8.310 nan 0.000 0.466 167 Q N 0.904 120.605 119.800 -0.166 0.000 2.364 167 Q HA -0.140 4.199 4.340 -0.000 0.000 0.207 167 Q C 0.894 176.662 176.000 -0.388 0.000 0.970 167 Q CA 1.427 57.046 55.803 -0.306 0.000 0.888 167 Q CB -0.692 27.778 28.738 -0.446 0.000 0.951 167 Q HN 0.783 nan 8.270 nan 0.000 0.469 168 H N -0.837 118.213 119.070 -0.032 0.000 2.893 168 H HA 0.293 4.849 4.556 -0.000 0.000 0.270 168 H C 1.440 176.808 175.328 0.068 0.000 1.095 168 H CA -0.094 55.911 56.048 -0.072 0.000 1.186 168 H CB 0.339 29.941 29.762 -0.268 0.000 1.562 168 H HN 0.198 nan 8.280 nan 0.000 0.536 169 M N 1.396 121.094 119.600 0.164 0.000 2.279 169 M HA -0.125 4.355 4.480 -0.000 0.000 0.264 169 M C 1.886 178.265 176.300 0.132 0.000 1.062 169 M CA 1.625 57.022 55.300 0.162 0.000 1.099 169 M CB 0.053 32.706 32.600 0.088 0.000 1.394 169 M HN 0.178 nan 8.290 nan 0.000 0.426 170 T N -2.722 111.893 114.554 0.102 0.000 3.113 170 T HA 0.030 4.380 4.350 -0.000 0.000 0.256 170 T C 0.563 175.330 174.700 0.111 0.000 1.131 170 T CA -0.082 62.068 62.100 0.083 0.000 1.074 170 T CB -0.278 68.623 68.868 0.055 0.000 0.944 170 T HN 0.477 nan 8.240 nan 0.000 0.516 171 E N 1.591 121.892 120.200 0.169 0.000 2.259 171 E HA 0.336 4.686 4.350 -0.000 0.000 0.281 171 E C -0.713 176.015 176.600 0.214 0.000 1.037 171 E CA -0.604 55.909 56.400 0.188 0.000 0.854 171 E CB 1.009 30.817 29.700 0.181 0.000 1.051 171 E HN 0.093 nan 8.360 nan 0.000 0.409 172 V N 5.127 125.108 119.914 0.111 0.000 2.529 172 V HA -0.020 4.100 4.120 -0.000 0.000 0.292 172 V C 0.170 176.251 176.094 -0.022 0.000 1.028 172 V CA -0.258 62.040 62.300 -0.003 0.000 1.074 172 V CB 1.100 32.883 31.823 -0.066 0.000 0.958 172 V HN 0.485 nan 8.190 nan 0.000 0.481 173 V N 7.833 127.642 119.914 -0.174 0.000 2.470 173 V HA 0.362 4.482 4.120 -0.000 0.000 0.276 173 V C 0.506 176.489 176.094 -0.185 0.000 1.040 173 V CA -0.047 62.103 62.300 -0.250 0.000 1.008 173 V CB 0.267 31.823 31.823 -0.445 0.000 0.990 173 V HN 0.852 nan 8.190 nan 0.000 0.477 174 R N 3.267 123.738 120.500 -0.049 0.000 2.836 174 R HA 0.562 4.902 4.340 -0.000 0.000 0.269 174 R C -0.448 175.913 176.300 0.102 0.000 1.010 174 R CA -1.135 54.990 56.100 0.042 0.000 0.930 174 R CB 2.400 32.744 30.300 0.073 0.000 1.218 174 R HN 0.603 nan 8.270 nan 0.000 0.473 175 R N 0.890 121.474 120.500 0.141 0.000 2.594 175 R HA 0.145 4.485 4.340 -0.000 0.000 0.272 175 R C 0.146 176.533 176.300 0.145 0.000 1.074 175 R CA -0.323 55.859 56.100 0.137 0.000 1.105 175 R CB 0.460 30.837 30.300 0.128 0.000 1.008 175 R HN 0.787 nan 8.270 nan 0.000 0.472 176 C N 3.465 122.871 119.300 0.177 0.000 2.700 176 C HA 0.308 4.768 4.460 -0.000 0.000 0.397 176 C C -1.270 173.800 174.990 0.133 0.000 1.301 176 C CA -1.542 57.573 59.018 0.161 0.000 2.219 176 C CB 0.591 28.449 27.740 0.197 0.000 2.699 176 C HN 0.683 nan 8.230 nan 0.000 0.669 177 P HA -0.170 nan 4.420 nan 0.000 0.215 177 P C 1.519 178.864 177.300 0.076 0.000 1.153 177 P CA 2.201 65.349 63.100 0.079 0.000 0.853 177 P CB -0.283 31.457 31.700 0.067 0.000 0.788 178 H N -0.753 118.302 119.070 -0.025 0.000 2.267 178 H HA -0.179 4.377 4.556 -0.000 0.000 0.297 178 H C 1.788 177.047 175.328 -0.116 0.000 1.080 178 H CA 2.068 58.053 56.048 -0.105 0.000 1.278 178 H CB -1.025 28.616 29.762 -0.202 0.000 1.365 178 H HN 0.260 nan 8.280 nan 0.000 0.489 179 H N -0.749 118.224 119.070 -0.161 0.000 2.495 179 H HA -0.010 4.546 4.556 -0.000 0.000 0.287 179 H C 2.288 177.547 175.328 -0.115 0.000 1.033 179 H CA 0.848 56.769 56.048 -0.212 0.000 1.307 179 H CB 0.218 29.937 29.762 -0.073 0.000 1.401 179 H HN 0.608 nan 8.280 nan 0.000 0.555 180 E N 1.328 121.555 120.200 0.046 0.000 2.047 180 E HA -0.105 4.245 4.350 -0.000 0.000 0.191 180 E C 0.636 177.230 176.600 -0.009 0.000 0.987 180 E CA 0.456 56.874 56.400 0.030 0.000 0.799 180 E CB 0.311 30.038 29.700 0.044 0.000 0.752 180 E HN 0.392 nan 8.360 nan 0.000 0.449 186 D N 2.633 123.001 120.400 -0.054 0.000 2.349 186 D HA 0.219 4.859 4.640 -0.000 0.000 0.224 186 D C 1.570 177.841 176.300 -0.048 0.000 1.029 186 D CA 0.864 54.840 54.000 -0.039 0.000 0.879 186 D CB -0.389 40.397 40.800 -0.023 0.000 0.906 186 D HN 1.239 nan 8.370 nan 0.000 0.528 187 G N 0.116 108.874 108.800 -0.071 0.000 2.184 187 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.264 187 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.264 187 G C 0.819 175.666 174.900 -0.088 0.000 0.975 187 G CA 0.606 45.663 45.100 -0.072 0.000 0.642 187 G HN 0.376 nan 8.290 nan 0.000 0.536 188 L N -0.333 120.827 121.223 -0.105 0.000 2.467 188 L HA 0.529 4.869 4.340 -0.000 0.000 0.213 188 L C 1.879 178.550 176.870 -0.330 0.000 1.053 188 L CA 1.356 56.135 54.840 -0.100 0.000 0.847 188 L CB -1.137 40.935 42.059 0.022 0.000 1.075 188 L HN 0.509 nan 8.230 nan 0.000 0.479 189 A N 1.248 123.764 122.820 -0.507 0.000 2.354 189 A HA 0.518 4.838 4.320 -0.000 0.000 0.269 189 A C -2.194 174.972 177.584 -0.697 0.000 1.109 189 A CA -0.951 50.442 52.037 -1.073 0.000 0.800 189 A CB -0.239 18.293 19.000 -0.780 0.000 1.045 189 A HN 0.001 nan 8.150 nan 0.000 0.489 190 P HA 0.139 nan 4.420 nan 0.000 0.268 190 P C -1.792 175.331 177.300 -0.296 0.000 1.205 190 P CA -1.032 61.764 63.100 -0.506 0.000 0.771 190 P CB 0.387 31.664 31.700 -0.705 0.000 0.858 191 P HA -0.143 nan 4.420 nan 0.000 0.222 191 P C 0.686 177.986 177.300 -0.001 0.000 1.147 191 P CA 1.527 64.582 63.100 -0.075 0.000 0.790 191 P CB 0.254 31.922 31.700 -0.054 0.000 0.780 192 Q N -1.644 118.176 119.800 0.033 0.000 2.360 192 Q HA 0.043 4.383 4.340 -0.000 0.000 0.202 192 Q C 0.522 176.653 176.000 0.218 0.000 0.915 192 Q CA -0.022 55.860 55.803 0.132 0.000 0.943 192 Q CB -0.053 28.788 28.738 0.172 0.000 1.064 192 Q HN 0.572 nan 8.270 nan 0.000 0.511 193 H N 0.719 119.753 119.070 -0.060 0.000 2.722 193 H HA 0.000 4.556 4.556 -0.000 0.000 0.328 193 H C 0.863 176.236 175.328 0.076 0.000 1.067 193 H CA -0.413 55.656 56.048 0.035 0.000 1.447 193 H CB 1.665 31.398 29.762 -0.048 0.000 1.469 193 H HN 0.100 nan 8.280 nan 0.000 0.544 194 L N 4.989 126.312 121.223 0.167 0.000 2.072 194 L HA 0.067 4.407 4.340 -0.000 0.000 0.205 194 L C 0.457 177.358 176.870 0.051 0.000 1.079 194 L CA 1.511 56.410 54.840 0.098 0.000 0.752 194 L CB 0.195 42.300 42.059 0.078 0.000 0.906 194 L HN 0.477 nan 8.230 nan 0.000 0.436 195 I N 0.823 121.418 120.570 0.041 0.000 2.331 195 I HA 0.295 4.465 4.170 -0.000 0.000 0.292 195 I C -0.042 176.170 176.117 0.158 0.000 0.998 195 I CA -0.354 60.903 61.300 -0.072 0.000 1.267 195 I CB 1.010 38.906 38.000 -0.174 0.000 1.386 195 I HN 0.102 nan 8.210 nan 0.000 0.476 196 R N 4.256 124.834 120.500 0.130 0.000 2.854 196 R HA 0.756 5.096 4.340 -0.000 0.000 0.271 196 R C -1.289 175.157 176.300 0.244 0.000 0.996 196 R CA -1.004 55.270 56.100 0.289 0.000 0.961 196 R CB 2.665 33.063 30.300 0.164 0.000 1.182 196 R HN 0.291 nan 8.270 nan 0.000 0.479 197 V N 1.289 121.338 119.914 0.223 0.000 2.435 197 V HA 0.219 4.339 4.120 -0.000 0.000 0.290 197 V C -0.066 176.058 176.094 0.050 0.000 1.030 197 V CA -0.537 61.791 62.300 0.046 0.000 0.881 197 V CB 1.502 33.282 31.823 -0.072 0.000 0.983 197 V HN 0.706 nan 8.190 nan 0.000 0.445 198 E N 3.236 123.447 120.200 0.018 0.000 2.204 198 E HA 0.524 4.873 4.350 -0.000 0.000 0.276 198 E C 0.822 177.438 176.600 0.025 0.000 0.974 198 E CA 0.215 56.641 56.400 0.044 0.000 0.815 198 E CB 1.416 31.157 29.700 0.067 0.000 1.119 198 E HN 0.999 nan 8.360 nan 0.000 0.393 199 G N 3.725 112.537 108.800 0.020 0.000 2.221 199 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.265 199 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.265 199 G C -0.275 174.595 174.900 -0.049 0.000 1.041 199 G CA 0.495 45.593 45.100 -0.005 0.000 0.807 199 G HN 0.537 nan 8.290 nan 0.000 0.502 200 N N -0.395 118.278 118.700 -0.044 0.000 2.621 200 N HA 0.286 5.026 4.740 -0.000 0.000 0.271 200 N C 1.192 176.681 175.510 -0.035 0.000 1.181 200 N CA -0.669 52.343 53.050 -0.064 0.000 0.805 200 N CB 0.797 39.221 38.487 -0.104 0.000 1.351 200 N HN 0.023 nan 8.380 nan 0.000 0.539 201 L N 1.930 123.135 121.223 -0.029 0.000 2.450 201 L HA 0.004 4.344 4.340 -0.000 0.000 0.224 201 L C 1.599 178.460 176.870 -0.015 0.000 1.149 201 L CA 0.871 55.704 54.840 -0.012 0.000 0.816 201 L CB 0.068 42.117 42.059 -0.016 0.000 0.932 201 L HN 0.315 nan 8.230 nan 0.000 0.449 202 R N -0.039 120.440 120.500 -0.036 0.000 2.317 202 R HA 0.214 4.554 4.340 -0.000 0.000 0.208 202 R C 0.802 177.069 176.300 -0.054 0.000 0.914 202 R CA -0.090 55.985 56.100 -0.041 0.000 1.060 202 R CB 0.065 30.333 30.300 -0.054 0.000 1.015 202 R HN 0.139 nan 8.270 nan 0.000 0.498 203 A N 2.230 125.015 122.820 -0.059 0.000 2.511 203 A HA 0.012 4.332 4.320 -0.000 0.000 0.242 203 A C -0.085 177.417 177.584 -0.137 0.000 1.069 203 A CA 0.064 52.020 52.037 -0.135 0.000 0.763 203 A CB 0.191 19.097 19.000 -0.156 0.000 1.001 203 A HN 0.286 nan 8.150 nan 0.000 0.498 204 E N 1.904 121.968 120.200 -0.228 0.000 2.210 204 E HA 0.538 4.888 4.350 -0.000 0.000 0.266 204 E C -1.841 174.602 176.600 -0.263 0.000 0.883 204 E CA -0.454 55.868 56.400 -0.129 0.000 0.761 204 E CB 0.932 30.594 29.700 -0.063 0.000 1.156 204 E HN 0.622 nan 8.360 nan 0.000 0.412 205 Y N 2.841 123.127 120.300 -0.024 0.000 2.377 205 Y HA 0.462 5.012 4.550 -0.000 0.000 0.339 205 Y C -0.332 175.584 175.900 0.026 0.000 1.011 205 Y CA -0.922 57.166 58.100 -0.020 0.000 1.093 205 Y CB 1.696 40.019 38.460 -0.228 0.000 1.201 205 Y HN 0.458 nan 8.280 nan 0.000 0.455 206 L N 3.166 124.554 121.223 0.274 0.000 2.386 206 L HA 0.592 4.932 4.340 -0.000 0.000 0.271 206 L C -1.559 175.494 176.870 0.304 0.000 0.993 206 L CA -0.528 54.443 54.840 0.218 0.000 0.819 206 L CB 1.716 43.855 42.059 0.133 0.000 1.294 206 L HN 0.505 nan 8.230 nan 0.000 0.414 207 D N 3.279 123.825 120.400 0.244 0.000 2.414 207 D HA 0.211 4.851 4.640 -0.000 0.000 0.232 207 D C -0.877 175.546 176.300 0.205 0.000 1.070 207 D CA -0.074 54.100 54.000 0.291 0.000 0.839 207 D CB 1.263 42.218 40.800 0.258 0.000 1.079 207 D HN 0.498 nan 8.370 nan 0.000 0.521 208 D N 1.514 122.015 120.400 0.169 0.000 2.450 208 D HA -0.039 4.601 4.640 -0.000 0.000 0.247 208 D C 1.422 177.744 176.300 0.037 0.000 1.162 208 D CA -0.047 53.993 54.000 0.066 0.000 0.879 208 D CB 0.998 41.800 40.800 0.003 0.000 1.163 208 D HN 0.450 nan 8.370 nan 0.000 0.472 209 R N 3.007 123.514 120.500 0.013 0.000 2.237 209 R HA -0.075 4.265 4.340 -0.000 0.000 0.219 209 R C 0.638 176.850 176.300 -0.147 0.000 1.080 209 R CA 1.013 57.121 56.100 0.014 0.000 0.995 209 R CB -0.101 30.218 30.300 0.031 0.000 0.875 209 R HN 0.399 nan 8.270 nan 0.000 0.462 210 N N 0.103 118.643 118.700 -0.266 0.000 2.545 210 N HA -0.051 4.689 4.740 -0.000 0.000 0.190 210 N C 1.164 176.240 175.510 -0.723 0.000 1.043 210 N CA 0.972 53.780 53.050 -0.403 0.000 0.879 210 N CB 0.553 38.915 38.487 -0.208 0.000 1.210 210 N HN 0.291 nan 8.380 nan 0.000 0.437 211 T N -2.328 111.914 114.554 -0.521 0.000 3.044 211 T HA 0.136 4.486 4.350 -0.000 0.000 0.250 211 T C 0.317 174.811 174.700 -0.344 0.000 1.081 211 T CA 0.004 61.851 62.100 -0.421 0.000 1.040 211 T CB -0.186 68.584 68.868 -0.164 0.000 0.962 211 T HN 0.167 nan 8.240 nan 0.000 0.506 212 F N 0.176 120.143 119.950 0.029 0.000 2.748 212 F HA -0.182 4.345 4.527 -0.000 0.000 0.370 212 F C 0.650 176.459 175.800 0.014 0.000 0.620 212 F CA -0.159 57.866 58.000 0.042 0.000 1.233 212 F CB -2.250 36.764 39.000 0.024 0.000 1.708 212 F HN 0.263 nan 8.300 nan 0.000 0.298 213 R N 0.332 120.886 120.500 0.089 0.000 2.641 213 R HA 0.396 4.736 4.340 -0.000 0.000 0.269 213 R C 0.186 176.542 176.300 0.094 0.000 1.074 213 R CA -0.237 55.858 56.100 -0.007 0.000 1.133 213 R CB 0.411 30.692 30.300 -0.031 0.000 1.029 213 R HN 0.387 nan 8.270 nan 0.000 0.488 214 H N -0.240 118.763 119.070 -0.111 0.000 2.472 214 H HA 0.335 4.891 4.556 -0.000 0.000 0.335 214 H C -0.110 175.131 175.328 -0.145 0.000 1.136 214 H CA -0.678 55.206 56.048 -0.275 0.000 1.264 214 H CB 1.648 30.916 29.762 -0.823 0.000 1.486 214 H HN 0.658 nan 8.280 nan 0.000 0.517 215 S N 1.422 117.210 115.700 0.147 0.000 2.588 215 S HA 0.467 4.937 4.470 -0.000 0.000 0.269 215 S C -1.456 173.244 174.600 0.166 0.000 1.157 215 S CA -0.933 57.336 58.200 0.115 0.000 0.824 215 S CB 1.870 65.105 63.200 0.060 0.000 1.126 215 S HN 0.430 nan 8.310 nan 0.000 0.464 216 V N 1.101 121.037 119.914 0.037 0.000 2.638 216 V HA 0.871 4.991 4.120 -0.000 0.000 0.306 216 V C -1.108 174.917 176.094 -0.114 0.000 1.052 216 V CA -0.467 61.717 62.300 -0.194 0.000 0.885 216 V CB 1.434 33.055 31.823 -0.335 0.000 0.999 216 V HN 1.170 nan 8.190 nan 0.000 0.424 217 V N 7.496 127.310 119.914 -0.167 0.000 2.735 217 V HA 0.894 5.014 4.120 -0.000 0.000 0.310 217 V C -0.733 175.300 176.094 -0.102 0.000 1.061 217 V CA 0.203 62.456 62.300 -0.078 0.000 0.913 217 V CB 2.236 34.031 31.823 -0.047 0.000 1.005 217 V HN 1.295 nan 8.190 nan 0.000 0.428 218 V N 3.646 123.526 119.914 -0.058 0.000 3.040 218 V HA 0.803 4.923 4.120 -0.000 0.000 0.312 218 V C -2.921 173.147 176.094 -0.043 0.000 1.115 218 V CA -2.770 59.486 62.300 -0.072 0.000 0.998 218 V CB 1.830 33.595 31.823 -0.098 0.000 1.042 218 V HN 0.734 nan 8.190 nan 0.000 0.433 219 P HA 0.205 nan 4.420 nan 0.000 0.271 219 P C -1.290 175.993 177.300 -0.028 0.000 1.216 219 P CA 0.215 63.295 63.100 -0.032 0.000 0.776 219 P CB 0.046 31.715 31.700 -0.052 0.000 0.881 220 Y N 2.753 122.996 120.300 -0.095 0.000 2.377 220 Y HA 0.202 4.752 4.550 -0.000 0.000 0.330 220 Y C 0.115 175.954 175.900 -0.102 0.000 1.108 220 Y CA 0.279 58.319 58.100 -0.101 0.000 1.308 220 Y CB 0.613 38.999 38.460 -0.123 0.000 1.216 220 Y HN 0.386 nan 8.280 nan 0.000 0.518 221 E N 7.855 127.504 120.200 -0.918 0.000 2.248 221 E HA 0.356 4.706 4.350 -0.000 0.000 0.267 221 E C -2.641 173.379 176.600 -0.966 0.000 0.877 221 E CA -2.408 53.588 56.400 -0.674 0.000 0.759 221 E CB 1.760 31.226 29.700 -0.389 0.000 1.182 221 E HN 0.481 nan 8.360 nan 0.000 0.418 222 P HA 0.116 nan 4.420 nan 0.000 0.272 222 P C -2.538 174.601 177.300 -0.269 0.000 1.240 222 P CA -1.193 61.737 63.100 -0.282 0.000 0.791 222 P CB -0.205 31.456 31.700 -0.065 0.000 0.978 223 P HA 0.014 nan 4.420 nan 0.000 0.267 223 P C -0.044 177.157 177.300 -0.165 0.000 1.200 223 P CA 0.447 63.421 63.100 -0.210 0.000 0.772 223 P CB 0.272 31.849 31.700 -0.205 0.000 0.855 224 E N 0.814 120.916 120.200 -0.163 0.000 2.369 224 E HA 0.114 4.464 4.350 -0.000 0.000 0.255 224 E C 0.015 176.556 176.600 -0.098 0.000 1.172 224 E CA -0.594 55.731 56.400 -0.124 0.000 0.932 224 E CB 0.286 29.913 29.700 -0.121 0.000 1.040 224 E HN 0.113 nan 8.360 nan 0.000 0.454 225 V N 0.970 120.839 119.914 -0.075 0.000 2.617 225 V HA 0.156 4.276 4.120 -0.000 0.000 0.304 225 V C 1.451 177.513 176.094 -0.055 0.000 1.040 225 V CA 1.752 64.018 62.300 -0.057 0.000 1.149 225 V CB 0.110 31.906 31.823 -0.045 0.000 0.914 225 V HN 0.966 nan 8.190 nan 0.000 0.487 226 G N 3.465 112.237 108.800 -0.046 0.000 2.141 226 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.242 226 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.242 226 G C 0.171 175.041 174.900 -0.050 0.000 0.982 226 G CA 0.296 45.373 45.100 -0.038 0.000 0.662 226 G HN 1.162 nan 8.290 nan 0.000 0.527 227 S N -1.170 114.482 115.700 -0.080 0.000 2.569 227 S HA 0.649 5.119 4.470 -0.000 0.000 0.280 227 S C -0.275 174.228 174.600 -0.161 0.000 1.111 227 S CA -0.099 58.028 58.200 -0.122 0.000 0.887 227 S CB 1.729 64.834 63.200 -0.157 0.000 1.095 227 S HN 0.007 nan 8.310 nan 0.000 0.476 228 D N 1.045 121.297 120.400 -0.246 0.000 2.433 228 D HA 0.267 4.907 4.640 -0.000 0.000 0.211 228 D C 0.216 176.101 176.300 -0.690 0.000 1.114 228 D CA 0.305 54.118 54.000 -0.312 0.000 0.837 228 D CB 0.170 40.892 40.800 -0.129 0.000 0.984 228 D HN 0.629 nan 8.370 nan 0.000 0.505 229 C N -2.058 116.783 119.300 -0.766 0.000 3.291 229 C HA 0.786 5.246 4.460 -0.000 0.000 0.316 229 C C -0.140 174.537 174.990 -0.521 0.000 1.391 229 C CA -0.721 57.730 59.018 -0.944 0.000 1.394 229 C CB 1.499 28.170 27.740 -1.782 0.000 1.744 229 C HN -0.022 nan 8.230 nan 0.000 0.461 230 T N 2.013 116.319 114.554 -0.413 0.000 2.794 230 T HA 0.623 4.973 4.350 -0.000 0.000 0.280 230 T C -0.154 174.386 174.700 -0.268 0.000 0.987 230 T CA 0.127 62.040 62.100 -0.313 0.000 0.993 230 T CB 1.279 69.962 68.868 -0.308 0.000 0.939 230 T HN 0.861 nan 8.240 nan 0.000 0.449 231 T N 4.043 118.440 114.554 -0.261 0.000 2.794 231 T HA 0.594 4.944 4.350 -0.000 0.000 0.280 231 T C -0.047 174.483 174.700 -0.284 0.000 0.987 231 T CA -0.468 61.496 62.100 -0.227 0.000 0.993 231 T CB 0.536 69.289 68.868 -0.191 0.000 0.939 231 T HN 0.402 nan 8.240 nan 0.000 0.449 232 I N 2.941 123.370 120.570 -0.235 0.000 2.493 232 I HA 0.330 4.500 4.170 -0.000 0.000 0.298 232 I C -0.364 175.583 176.117 -0.283 0.000 0.998 232 I CA -1.037 60.046 61.300 -0.361 0.000 1.137 232 I CB 1.420 39.151 38.000 -0.448 0.000 1.310 232 I HN 0.512 nan 8.210 nan 0.000 0.445 233 H N 5.561 124.429 119.070 -0.337 0.000 2.556 233 H HA 0.387 4.943 4.556 -0.000 0.000 0.310 233 H C -1.063 174.097 175.328 -0.280 0.000 1.057 233 H CA -0.419 55.505 56.048 -0.205 0.000 1.264 233 H CB 0.507 30.203 29.762 -0.110 0.000 1.404 233 H HN 0.291 nan 8.280 nan 0.000 0.462 234 Y N 1.394 121.780 120.300 0.143 0.000 2.453 234 Y HA 0.308 4.858 4.550 -0.000 0.000 0.326 234 Y C 0.604 176.499 175.900 -0.008 0.000 1.186 234 Y CA -0.593 57.523 58.100 0.027 0.000 1.200 234 Y CB 1.384 39.842 38.460 -0.004 0.000 1.247 234 Y HN 0.524 nan 8.280 nan 0.000 0.482 235 N N 0.491 119.232 118.700 0.070 0.000 2.295 235 N HA 0.346 5.086 4.740 -0.000 0.000 0.293 235 N C -2.058 173.363 175.510 -0.148 0.000 1.040 235 N CA -0.793 52.273 53.050 0.026 0.000 0.840 235 N CB 1.659 40.163 38.487 0.029 0.000 1.468 235 N HN 0.412 nan 8.380 nan 0.000 0.478 236 Y N 1.687 122.019 120.300 0.052 0.000 2.331 236 Y HA 0.274 4.824 4.550 -0.000 0.000 0.338 236 Y C 0.826 176.673 175.900 -0.089 0.000 0.992 236 Y CA -0.781 57.319 58.100 0.000 0.000 1.121 236 Y CB 1.238 39.695 38.460 -0.005 0.000 1.184 236 Y HN 0.451 nan 8.280 nan 0.000 0.469 237 M N 1.761 121.367 119.600 0.009 0.000 2.494 237 M HA 0.175 4.655 4.480 -0.000 0.000 0.232 237 M C -0.525 175.599 176.300 -0.295 0.000 1.137 237 M CA 0.218 55.442 55.300 -0.127 0.000 1.012 237 M CB -0.866 31.696 32.600 -0.065 0.000 1.567 237 M HN 0.489 nan 8.290 nan 0.000 0.486 238 C N -0.615 118.558 119.300 -0.211 0.000 2.994 238 C HA 0.574 5.034 4.460 -0.000 0.000 0.305 238 C C -0.323 174.575 174.990 -0.154 0.000 1.251 238 C CA -1.039 57.859 59.018 -0.200 0.000 1.478 238 C CB 1.643 29.417 27.740 0.056 0.000 1.922 238 C HN 0.370 nan 8.230 nan 0.000 0.472 239 Y N 0.994 121.324 120.300 0.050 0.000 2.300 239 Y HA 0.165 4.715 4.550 -0.000 0.000 0.328 239 Y C 1.784 177.720 175.900 0.060 0.000 1.270 239 Y CA 0.379 58.517 58.100 0.063 0.000 1.352 239 Y CB 0.760 39.279 38.460 0.099 0.000 1.286 239 Y HN 0.739 nan 8.280 nan 0.000 0.536 240 S N 0.007 115.839 115.700 0.221 0.000 2.399 240 S HA -0.186 4.284 4.470 -0.000 0.000 0.231 240 S C 1.887 176.567 174.600 0.134 0.000 1.022 240 S CA 1.513 59.787 58.200 0.123 0.000 0.983 240 S CB -0.414 62.828 63.200 0.070 0.000 0.803 240 S HN 0.773 nan 8.310 nan 0.000 0.480 241 S N -0.121 115.677 115.700 0.163 0.000 2.562 241 S HA 0.062 4.532 4.470 -0.000 0.000 0.221 241 S C 0.720 175.399 174.600 0.132 0.000 0.975 241 S CA -0.270 57.995 58.200 0.107 0.000 0.918 241 S CB -0.882 62.343 63.200 0.041 0.000 0.772 241 S HN 0.397 nan 8.310 nan 0.000 0.531 242 C N 3.374 122.804 119.300 0.218 0.000 2.531 242 C HA 0.109 4.569 4.460 -0.000 0.000 0.401 242 C C 2.126 177.195 174.990 0.131 0.000 1.473 242 C CA -0.043 59.108 59.018 0.222 0.000 1.472 242 C CB -1.757 26.164 27.740 0.303 0.000 2.429 242 C HN 0.628 nan 8.230 nan 0.000 0.620 243 M N 2.988 122.640 119.600 0.087 0.000 2.202 243 M HA -0.098 4.382 4.480 -0.000 0.000 0.262 243 M C 2.212 178.542 176.300 0.050 0.000 1.063 243 M CA 2.094 57.422 55.300 0.046 0.000 1.097 243 M CB -0.489 32.122 32.600 0.019 0.000 1.382 243 M HN 0.953 nan 8.290 nan 0.000 0.413 244 G N -0.743 108.103 108.800 0.076 0.000 2.920 244 G HA2 0.019 3.979 3.960 -0.000 0.000 0.208 244 G HA3 0.019 3.979 3.960 -0.000 0.000 0.208 244 G C 1.079 176.036 174.900 0.095 0.000 1.159 244 G CA 0.837 45.983 45.100 0.077 0.000 0.784 244 G HN 0.564 nan 8.290 nan 0.000 0.535 245 S N -0.847 114.921 115.700 0.114 0.000 3.962 245 S HA 0.233 4.703 4.470 -0.000 0.000 0.175 245 S C 1.669 176.364 174.600 0.159 0.000 1.091 245 S CA 0.232 58.516 58.200 0.140 0.000 1.174 245 S CB -0.021 63.275 63.200 0.160 0.000 1.845 245 S HN -0.087 nan 8.310 nan 0.000 0.835 246 M N 2.364 122.079 119.600 0.191 0.000 2.106 246 M HA 0.170 4.649 4.480 -0.000 0.000 0.259 246 M C 0.900 177.248 176.300 0.081 0.000 1.068 246 M CA 1.720 57.158 55.300 0.229 0.000 1.100 246 M CB -1.433 31.275 32.600 0.180 0.000 1.351 246 M HN 0.750 nan 8.290 nan 0.000 0.404 247 N N 0.607 119.344 118.700 0.062 0.000 2.727 247 N HA -0.259 4.480 4.740 -0.000 0.000 0.249 247 N C -0.388 175.118 175.510 -0.007 0.000 1.048 247 N CA 1.130 54.187 53.050 0.012 0.000 0.714 247 N CB -0.675 37.788 38.487 -0.040 0.000 0.959 247 N HN 0.556 nan 8.380 nan 0.000 0.544 248 R N -3.316 117.201 120.500 0.029 0.000 3.922 248 R HA -0.244 4.096 4.340 -0.000 0.000 0.447 248 R C -0.406 175.903 176.300 0.015 0.000 1.035 248 R CA 1.510 57.624 56.100 0.023 0.000 1.289 248 R CB -1.325 28.982 30.300 0.011 0.000 1.906 248 R HN 0.487 nan 8.270 nan 0.000 0.540 249 R N 2.324 122.823 120.500 -0.003 0.000 2.347 249 R HA 0.185 4.525 4.340 -0.000 0.000 0.304 249 R C -2.008 174.362 176.300 0.117 0.000 1.072 249 R CA -1.446 54.652 56.100 -0.004 0.000 0.980 249 R CB 0.422 30.583 30.300 -0.231 0.000 0.986 249 R HN -0.018 nan 8.270 nan 0.000 0.448 250 P HA 0.055 nan 4.420 nan 0.000 0.271 250 P C -0.474 176.885 177.300 0.098 0.000 1.218 250 P CA 0.137 63.277 63.100 0.066 0.000 0.780 250 P CB 0.658 32.377 31.700 0.032 0.000 0.901 251 I N -0.695 119.865 120.570 -0.015 0.000 2.892 251 I HA 0.603 4.773 4.170 -0.000 0.000 0.306 251 I C -0.959 175.074 176.117 -0.141 0.000 1.078 251 I CA -1.597 59.643 61.300 -0.100 0.000 1.032 251 I CB 2.108 39.984 38.000 -0.206 0.000 1.229 251 I HN 0.096 nan 8.210 nan 0.000 0.435 252 L N 2.437 123.561 121.223 -0.165 0.000 2.342 252 L HA 0.585 4.925 4.340 -0.000 0.000 0.271 252 L C -0.399 176.294 176.870 -0.295 0.000 1.008 252 L CA -0.615 54.099 54.840 -0.211 0.000 0.818 252 L CB 2.291 44.269 42.059 -0.135 0.000 1.296 252 L HN 0.660 nan 8.230 nan 0.000 0.427 253 T N 3.174 117.409 114.554 -0.532 0.000 2.794 253 T HA 0.589 4.939 4.350 -0.000 0.000 0.280 253 T C -0.173 174.249 174.700 -0.464 0.000 0.987 253 T CA -0.243 61.524 62.100 -0.555 0.000 0.993 253 T CB 1.057 69.400 68.868 -0.876 0.000 0.939 253 T HN 0.254 nan 8.240 nan 0.000 0.449 254 I N 4.339 124.778 120.570 -0.218 0.000 2.354 254 I HA 0.405 4.575 4.170 -0.000 0.000 0.292 254 I C -0.521 175.601 176.117 0.008 0.000 0.989 254 I CA -0.904 60.355 61.300 -0.069 0.000 1.188 254 I CB 1.290 39.272 38.000 -0.030 0.000 1.342 254 I HN 0.326 nan 8.210 nan 0.000 0.457 255 I N 5.628 126.282 120.570 0.139 0.000 2.362 255 I HA 0.331 4.501 4.170 -0.000 0.000 0.289 255 I C 0.256 176.533 176.117 0.267 0.000 0.994 255 I CA -0.343 61.098 61.300 0.235 0.000 1.158 255 I CB 1.485 39.728 38.000 0.406 0.000 1.315 255 I HN 0.548 nan 8.210 nan 0.000 0.451 256 T N 4.110 118.741 114.554 0.128 0.000 2.863 256 T HA 0.691 5.041 4.350 -0.000 0.000 0.285 256 T C -0.660 173.947 174.700 -0.155 0.000 1.009 256 T CA -0.784 61.329 62.100 0.021 0.000 0.989 256 T CB 2.386 71.268 68.868 0.024 0.000 1.004 256 T HN 0.266 nan 8.240 nan 0.000 0.455 257 L N 2.684 123.676 121.223 -0.385 0.000 2.282 257 L HA 0.598 4.938 4.340 -0.000 0.000 0.288 257 L C -0.169 176.567 176.870 -0.223 0.000 1.033 257 L CA -0.246 54.315 54.840 -0.466 0.000 0.807 257 L CB 0.897 42.409 42.059 -0.912 0.000 1.209 257 L HN 0.941 nan 8.230 nan 0.000 0.423 258 E N 1.906 122.015 120.200 -0.151 0.000 2.343 258 E HA 0.510 4.860 4.350 -0.000 0.000 0.270 258 E C -1.486 175.065 176.600 -0.082 0.000 0.895 258 E CA -1.001 55.351 56.400 -0.081 0.000 0.767 258 E CB 1.673 31.345 29.700 -0.047 0.000 1.248 258 E HN 0.554 nan 8.360 nan 0.000 0.440 259 D N 0.671 121.042 120.400 -0.048 0.000 2.433 259 D HA -0.012 4.628 4.640 -0.000 0.000 0.255 259 D C 1.122 177.400 176.300 -0.036 0.000 1.226 259 D CA -0.129 53.842 54.000 -0.049 0.000 1.015 259 D CB 0.696 41.485 40.800 -0.019 0.000 1.091 259 D HN 0.443 nan 8.370 nan 0.000 0.527 260 S N -0.891 114.790 115.700 -0.032 0.000 2.440 260 S HA -0.162 4.308 4.470 -0.000 0.000 0.238 260 S C 1.502 176.093 174.600 -0.016 0.000 1.010 260 S CA 1.003 59.189 58.200 -0.023 0.000 0.972 260 S CB -0.637 62.550 63.200 -0.020 0.000 0.774 260 S HN 0.385 nan 8.310 nan 0.000 0.501 261 S N 0.326 116.018 115.700 -0.012 0.000 2.575 261 S HA 0.489 4.959 4.470 -0.000 0.000 0.215 261 S C 1.410 176.006 174.600 -0.007 0.000 0.966 261 S CA 0.272 58.468 58.200 -0.007 0.000 0.911 261 S CB 0.190 63.388 63.200 -0.004 0.000 0.780 261 S HN 1.070 nan 8.310 nan 0.000 0.514 262 G N 2.125 110.919 108.800 -0.010 0.000 2.176 262 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.232 262 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.232 262 G C -0.200 174.697 174.900 -0.006 0.000 0.986 262 G CA -0.565 44.529 45.100 -0.010 0.000 0.643 262 G HN 0.444 nan 8.290 nan 0.000 0.522 263 N N 0.386 119.086 118.700 -0.000 0.000 2.492 263 N HA 0.323 5.063 4.740 -0.000 0.000 0.260 263 N C 0.336 175.858 175.510 0.019 0.000 1.215 263 N CA -0.192 52.864 53.050 0.010 0.000 0.923 263 N CB 1.503 40.002 38.487 0.020 0.000 1.092 263 N HN 0.393 nan 8.380 nan 0.000 0.448 264 L N 2.725 123.967 121.223 0.031 0.000 2.410 264 L HA 0.082 4.421 4.340 -0.000 0.000 0.273 264 L C 0.714 177.662 176.870 0.131 0.000 1.144 264 L CA 0.463 55.339 54.840 0.061 0.000 0.863 264 L CB 0.219 42.311 42.059 0.054 0.000 1.140 264 L HN 0.543 nan 8.230 nan 0.000 0.463 265 L N 4.636 125.916 121.223 0.096 0.000 2.609 265 L HA 0.533 4.873 4.340 -0.000 0.000 0.230 265 L C 0.865 177.768 176.870 0.054 0.000 1.064 265 L CA 0.270 55.176 54.840 0.110 0.000 0.873 265 L CB 0.089 42.182 42.059 0.057 0.000 1.139 265 L HN 0.802 nan 8.230 nan 0.000 0.490 266 G N 0.130 108.955 108.800 0.041 0.000 2.547 266 G HA2 0.531 4.491 3.960 -0.000 0.000 0.291 266 G HA3 0.531 4.491 3.960 -0.000 0.000 0.291 266 G C -1.934 173.083 174.900 0.195 0.000 1.471 266 G CA -0.525 44.624 45.100 0.081 0.000 0.798 266 G HN -0.090 nan 8.290 nan 0.000 0.504 267 R N 0.362 121.130 120.500 0.447 0.000 2.604 267 R HA 0.576 4.916 4.340 -0.000 0.000 0.270 267 R C -2.369 174.186 176.300 0.425 0.000 1.052 267 R CA -0.623 55.726 56.100 0.415 0.000 0.902 267 R CB 2.533 33.000 30.300 0.278 0.000 1.233 267 R HN 0.618 nan 8.270 nan 0.000 0.455 268 D N 0.371 121.003 120.400 0.387 0.000 2.615 268 D HA 0.547 5.187 4.640 -0.000 0.000 0.267 268 D C -1.673 174.779 176.300 0.253 0.000 1.236 268 D CA 0.035 54.189 54.000 0.258 0.000 0.839 268 D CB 2.418 43.296 40.800 0.129 0.000 1.380 268 D HN 0.585 nan 8.370 nan 0.000 0.433 269 S N -0.383 115.471 115.700 0.257 0.000 2.615 269 S HA 0.867 5.337 4.470 -0.000 0.000 0.269 269 S C -1.389 173.420 174.600 0.348 0.000 1.161 269 S CA -0.942 57.374 58.200 0.193 0.000 0.817 269 S CB 1.424 64.664 63.200 0.067 0.000 1.131 269 S HN 0.602 nan 8.310 nan 0.000 0.467 270 F N -1.413 118.618 119.950 0.135 0.000 2.665 270 F HA 0.748 5.275 4.527 -0.000 0.000 0.308 270 F C -0.752 175.063 175.800 0.026 0.000 1.112 270 F CA -0.976 57.096 58.000 0.119 0.000 0.972 270 F CB 1.008 40.124 39.000 0.194 0.000 1.295 270 F HN 0.843 nan 8.300 nan 0.000 0.440 271 E N 1.265 121.534 120.200 0.115 0.000 2.373 271 E HA 0.560 4.910 4.350 -0.000 0.000 0.263 271 E C -1.654 174.918 176.600 -0.046 0.000 1.073 271 E CA -0.784 55.589 56.400 -0.046 0.000 0.894 271 E CB 1.875 31.534 29.700 -0.069 0.000 1.008 271 E HN 0.736 nan 8.360 nan 0.000 0.420 272 V N 4.429 124.232 119.914 -0.184 0.000 2.638 272 V HA 0.485 4.605 4.120 -0.000 0.000 0.306 272 V C -1.315 174.577 176.094 -0.337 0.000 1.052 272 V CA -0.698 61.440 62.300 -0.271 0.000 0.885 272 V CB 1.785 33.361 31.823 -0.412 0.000 0.999 272 V HN 0.766 nan 8.190 nan 0.000 0.424 273 R N 5.256 125.511 120.500 -0.410 0.000 2.409 273 R HA 0.711 5.051 4.340 -0.000 0.000 0.313 273 R C -1.932 174.272 176.300 -0.161 0.000 0.953 273 R CA -0.470 55.456 56.100 -0.290 0.000 0.849 273 R CB 1.924 31.997 30.300 -0.379 0.000 1.171 273 R HN 0.599 nan 8.270 nan 0.000 0.458 274 V N 5.677 125.549 119.914 -0.070 0.000 2.364 274 V HA 0.370 4.490 4.120 -0.000 0.000 0.272 274 V C 0.245 176.468 176.094 0.216 0.000 1.036 274 V CA -0.410 61.905 62.300 0.024 0.000 0.880 274 V CB 0.467 32.274 31.823 -0.027 0.000 0.991 274 V HN 0.997 nan 8.190 nan 0.000 0.460 275 C N 2.668 122.124 119.300 0.260 0.000 3.340 275 C HA 0.893 5.353 4.460 -0.000 0.000 0.333 275 C C 1.436 176.598 174.990 0.287 0.000 1.464 275 C CA -0.146 59.048 59.018 0.294 0.000 1.337 275 C CB 1.335 29.190 27.740 0.192 0.000 1.740 275 C HN 0.818 nan 8.230 nan 0.000 0.450 276 A N -0.763 122.157 122.820 0.167 0.000 1.929 276 A HA 0.183 4.503 4.320 -0.000 0.000 0.216 276 A C 0.957 178.607 177.584 0.109 0.000 1.176 276 A CA 1.552 53.669 52.037 0.134 0.000 0.628 276 A CB -0.664 18.352 19.000 0.027 0.000 0.816 276 A HN 1.086 nan 8.150 nan 0.000 0.444 277 C N 0.455 119.809 119.300 0.090 0.000 3.003 277 C HA 0.363 4.823 4.460 -0.000 0.000 0.241 277 C C -1.396 173.634 174.990 0.067 0.000 1.224 277 C CA -0.897 58.160 59.018 0.064 0.000 1.560 277 C CB 0.620 28.380 27.740 0.032 0.000 1.768 277 C HN 0.460 nan 8.230 nan 0.000 0.440 278 P HA -0.134 nan 4.420 nan 0.000 0.216 278 P C 1.614 178.881 177.300 -0.055 0.000 1.150 278 P CA 2.054 65.221 63.100 0.112 0.000 0.837 278 P CB 0.281 32.082 31.700 0.169 0.000 0.786 279 G N 0.457 109.231 108.800 -0.044 0.000 2.433 279 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.216 279 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.216 279 G C 1.923 176.737 174.900 -0.144 0.000 1.186 279 G CA 0.764 45.806 45.100 -0.098 0.000 0.779 279 G HN 0.251 nan 8.290 nan 0.000 0.543 280 R N 0.276 120.722 120.500 -0.089 0.000 2.081 280 R HA -0.082 4.258 4.340 -0.000 0.000 0.235 280 R C 1.980 178.207 176.300 -0.121 0.000 1.131 280 R CA 1.745 57.794 56.100 -0.084 0.000 0.960 280 R CB -0.275 30.002 30.300 -0.039 0.000 0.856 280 R HN 0.194 nan 8.270 nan 0.000 0.436 281 D N -0.088 120.240 120.400 -0.120 0.000 2.117 281 D HA -0.160 4.479 4.640 -0.000 0.000 0.198 281 D C 1.903 177.961 176.300 -0.404 0.000 0.982 281 D CA 1.020 54.953 54.000 -0.111 0.000 0.828 281 D CB -0.203 40.655 40.800 0.098 0.000 0.967 281 D HN 0.267 nan 8.370 nan 0.000 0.464 282 R N 0.762 120.721 120.500 -0.902 0.000 2.073 282 R HA -0.065 4.275 4.340 -0.000 0.000 0.234 282 R C 2.280 178.275 176.300 -0.508 0.000 1.134 282 R CA 1.059 56.388 56.100 -1.284 0.000 0.952 282 R CB -0.015 29.552 30.300 -1.222 0.000 0.850 282 R HN 0.013 nan 8.270 nan 0.000 0.433 283 R N -0.373 119.930 120.500 -0.329 0.000 2.091 283 R HA -0.115 4.225 4.340 -0.000 0.000 0.238 283 R C 1.889 178.109 176.300 -0.133 0.000 1.136 283 R CA 2.226 58.216 56.100 -0.184 0.000 0.959 283 R CB -0.291 29.931 30.300 -0.130 0.000 0.856 283 R HN 0.296 nan 8.270 nan 0.000 0.437 284 T N 0.511 114.992 114.554 -0.122 0.000 2.777 284 T HA -0.105 4.245 4.350 -0.000 0.000 0.266 284 T C 1.395 176.066 174.700 -0.047 0.000 1.040 284 T CA 1.372 63.432 62.100 -0.066 0.000 1.141 284 T CB -0.091 68.751 68.868 -0.043 0.000 0.868 284 T HN 0.414 nan 8.240 nan 0.000 0.444 285 E N 0.726 120.896 120.200 -0.051 0.000 2.268 285 E HA -0.089 4.261 4.350 -0.000 0.000 0.195 285 E C 2.033 178.629 176.600 -0.007 0.000 0.995 285 E CA 0.703 57.109 56.400 0.011 0.000 0.836 285 E CB -0.009 29.763 29.700 0.121 0.000 0.763 285 E HN 0.589 nan 8.360 nan 0.000 0.491 286 E N 0.637 120.805 120.200 -0.052 0.000 2.435 286 E HA -0.127 4.223 4.350 -0.000 0.000 0.195 286 E C 1.852 178.431 176.600 -0.036 0.000 1.029 286 E CA 0.220 56.592 56.400 -0.047 0.000 0.865 286 E CB 0.128 29.781 29.700 -0.078 0.000 0.833 286 E HN 0.306 nan 8.360 nan 0.000 0.510 287 E N 1.223 121.402 120.200 -0.036 0.000 2.268 287 E HA -0.187 4.163 4.350 -0.000 0.000 0.195 287 E C 1.070 177.660 176.600 -0.016 0.000 0.995 287 E CA 0.943 57.327 56.400 -0.027 0.000 0.836 287 E CB 0.005 29.689 29.700 -0.027 0.000 0.763 287 E HN 0.133 nan 8.360 nan 0.000 0.491 288 N N 0.234 118.928 118.700 -0.011 0.000 2.270 288 N HA -0.005 4.735 4.740 -0.000 0.000 0.181 288 N C 0.158 175.665 175.510 -0.005 0.000 1.016 288 N CA 0.397 53.445 53.050 -0.004 0.000 0.870 288 N CB -0.050 38.439 38.487 0.003 0.000 0.979 288 N HN 0.064 nan 8.380 nan 0.000 0.431 289 L N 0.000 121.218 121.223 -0.008 0.000 2.949 289 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 289 L CA 0.000 54.835 54.840 -0.009 0.000 0.813 289 L CB 0.000 42.051 42.059 -0.013 0.000 0.961 289 L HN 0.000 nan 8.230 nan 0.000 0.502