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 1ohg_1_D DATA FIRST_RESID 104 DATA SEQUENCE SLGSDADSAG SLIQPMQIPG IIMPGLRRLT IRDLLAQGRT SSNALEYVRE DATA SEQUENCE EVFTNNADVV AEKALKPESD ITFSKQTANV KTIAHWVQAS RQVMDDAPML DATA SEQUENCE QSYINNRLMY GLALKEEGQL LNGDGTGDNL EGLNKVATAY DTSLNATGDT DATA SEQUENCE RADIIAHAIY QVTESEFSAS GIVLNPRDWH NIALLKDNEG RYIFGGPQAF DATA SEQUENCE TSNIMWGLPV VPTKAQAAGT FTVGGFDMAS QVWDRMDATV EVSREDRDNF DATA SEQUENCE VKNMLTILCE ERLALAHYRP TAIIKGTFSS G 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 104 S HA 0.000 nan 4.470 nan 0.000 0.327 104 S C 0.000 174.599 174.600 -0.002 0.000 1.055 104 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 104 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 105 L N 3.463 124.685 121.223 -0.002 0.000 2.315 105 L HA 0.716 5.056 4.340 0.000 0.000 0.278 105 L C 0.697 177.566 176.870 -0.002 0.000 1.088 105 L CA 0.570 55.408 54.840 -0.002 0.000 0.899 105 L CB 0.126 42.184 42.059 -0.002 0.000 1.277 105 L HN 1.058 nan 8.230 nan 0.000 0.431 106 G N 1.176 109.974 108.800 -0.003 0.000 2.557 106 G HA2 0.424 4.384 3.960 0.000 0.000 0.302 106 G HA3 0.424 4.384 3.960 0.000 0.000 0.302 106 G C 0.010 174.909 174.900 -0.003 0.000 1.311 106 G CA 0.011 45.110 45.100 -0.003 0.000 1.030 106 G HN 0.532 nan 8.290 nan 0.000 0.509 107 S N -0.243 115.455 115.700 -0.003 0.000 2.506 107 S HA 0.260 4.730 4.470 0.000 0.000 0.245 107 S C -0.175 174.423 174.600 -0.004 0.000 1.088 107 S CA -0.637 57.561 58.200 -0.003 0.000 1.099 107 S CB -0.096 63.102 63.200 -0.004 0.000 0.805 107 S HN 0.465 nan 8.310 nan 0.000 0.461 108 D N 1.487 121.885 120.400 -0.003 0.000 2.398 108 D HA 0.418 5.058 4.640 0.000 0.000 0.264 108 D C 1.548 177.846 176.300 -0.004 0.000 1.263 108 D CA 0.043 54.041 54.000 -0.003 0.000 1.037 108 D CB 0.639 41.437 40.800 -0.003 0.000 1.101 108 D HN 0.342 nan 8.370 nan 0.000 0.551 109 A N 0.424 123.242 122.820 -0.004 0.000 1.854 109 A HA -0.161 4.159 4.320 0.000 0.000 0.214 109 A C 1.227 178.809 177.584 -0.003 0.000 1.192 109 A CA 1.630 53.665 52.037 -0.004 0.000 0.611 109 A CB -0.598 18.400 19.000 -0.004 0.000 0.832 109 A HN 0.604 nan 8.150 nan 0.000 0.442 110 D N -0.692 119.706 120.400 -0.003 0.000 2.348 110 D HA 0.125 4.765 4.640 0.000 0.000 0.248 110 D C 0.885 177.184 176.300 -0.003 0.000 1.142 110 D CA 0.908 54.906 54.000 -0.003 0.000 0.904 110 D CB 0.245 41.043 40.800 -0.003 0.000 0.901 110 D HN 0.259 nan 8.370 nan 0.000 0.523 111 S N -1.009 114.689 115.700 -0.003 0.000 3.420 111 S HA 0.609 5.079 4.470 0.000 0.000 0.173 111 S C 1.119 175.717 174.600 -0.003 0.000 0.800 111 S CA 0.421 58.619 58.200 -0.003 0.000 0.963 111 S CB -0.109 63.089 63.200 -0.003 0.000 1.236 111 S HN 0.208 nan 8.310 nan 0.000 0.827 112 A N 0.015 122.834 122.820 -0.003 0.000 2.498 112 A HA 0.529 4.849 4.320 0.000 0.000 0.238 112 A C 1.783 179.365 177.584 -0.003 0.000 1.225 112 A CA 0.892 52.927 52.037 -0.003 0.000 0.978 112 A CB -0.721 18.277 19.000 -0.003 0.000 1.142 112 A HN 0.695 nan 8.150 nan 0.000 0.552 113 G N 0.980 109.778 108.800 -0.004 0.000 2.562 113 G HA2 -0.295 3.665 3.960 0.000 0.000 0.223 113 G HA3 -0.295 3.665 3.960 0.000 0.000 0.223 113 G C 1.578 176.476 174.900 -0.004 0.000 1.102 113 G CA 1.708 46.806 45.100 -0.004 0.000 0.742 113 G HN 0.527 nan 8.290 nan 0.000 0.587 114 S N 0.660 116.358 115.700 -0.004 0.000 2.382 114 S HA -0.049 4.421 4.470 0.000 0.000 0.228 114 S C 2.091 176.689 174.600 -0.004 0.000 1.027 114 S CA 0.992 59.189 58.200 -0.004 0.000 0.991 114 S CB -0.236 62.961 63.200 -0.004 0.000 0.823 114 S HN 0.352 nan 8.310 nan 0.000 0.469 115 L N 0.627 121.848 121.223 -0.004 0.000 2.549 115 L HA 0.158 4.498 4.340 0.000 0.000 0.229 115 L C 0.436 177.303 176.870 -0.004 0.000 1.158 115 L CA 0.566 55.404 54.840 -0.004 0.000 0.842 115 L CB -0.456 41.600 42.059 -0.003 0.000 0.952 115 L HN 0.236 nan 8.230 nan 0.000 0.452 116 I N 0.310 120.877 120.570 -0.004 0.000 2.315 116 I HA 0.126 4.296 4.170 0.000 0.000 0.291 116 I C -0.067 176.046 176.117 -0.005 0.000 1.006 116 I CA -0.376 60.921 61.300 -0.005 0.000 1.265 116 I CB 1.064 39.061 38.000 -0.005 0.000 1.387 116 I HN 0.015 nan 8.210 nan 0.000 0.475 117 Q N 7.238 127.034 119.800 -0.005 0.000 2.331 117 Q HA 0.395 4.735 4.340 0.000 0.000 0.257 117 Q C -2.110 173.886 176.000 -0.007 0.000 0.957 117 Q CA -1.743 54.056 55.803 -0.006 0.000 0.923 117 Q CB 1.073 29.807 28.738 -0.006 0.000 1.212 117 Q HN 0.360 nan 8.270 nan 0.000 0.443 118 P HA 0.068 nan 4.420 nan 0.000 0.266 118 P C -0.290 177.005 177.300 -0.008 0.000 1.195 118 P CA 0.043 63.138 63.100 -0.008 0.000 0.768 118 P CB 0.503 32.197 31.700 -0.009 0.000 0.838 119 M N 2.755 122.350 119.600 -0.008 0.000 2.211 119 M HA 0.080 4.560 4.480 0.000 0.000 0.356 119 M C -0.214 176.080 176.300 -0.010 0.000 1.216 119 M CA -0.239 55.056 55.300 -0.008 0.000 1.134 119 M CB 0.566 33.162 32.600 -0.008 0.000 1.564 119 M HN 0.266 nan 8.290 nan 0.000 0.463 120 Q N 4.572 124.365 119.800 -0.011 0.000 2.256 120 Q HA 0.377 4.717 4.340 0.000 0.000 0.254 120 Q C -0.717 175.275 176.000 -0.013 0.000 0.916 120 Q CA -0.226 55.570 55.803 -0.013 0.000 0.932 120 Q CB 1.361 30.091 28.738 -0.013 0.000 1.207 120 Q HN 0.628 nan 8.270 nan 0.000 0.426 121 I N 5.165 125.726 120.570 -0.014 0.000 2.291 121 I HA 0.230 4.400 4.170 0.000 0.000 0.292 121 I C -1.828 174.280 176.117 -0.016 0.000 1.064 121 I CA -2.093 59.199 61.300 -0.014 0.000 1.269 121 I CB 0.181 38.172 38.000 -0.014 0.000 1.418 121 I HN 0.222 nan 8.210 nan 0.000 0.485 122 P HA 0.265 nan 4.420 nan 0.000 0.266 122 P C 0.398 177.689 177.300 -0.015 0.000 1.193 122 P CA 0.530 63.623 63.100 -0.013 0.000 0.770 122 P CB 0.469 32.164 31.700 -0.008 0.000 0.836 123 G N 1.029 109.818 108.800 -0.018 0.000 2.814 123 G HA2 -0.158 3.802 3.960 0.000 0.000 0.677 123 G HA3 -0.158 3.802 3.960 0.000 0.000 0.677 123 G C -0.758 174.120 174.900 -0.036 0.000 1.429 123 G CA -0.755 44.334 45.100 -0.019 0.000 0.868 123 G HN 0.539 nan 8.290 nan 0.000 0.553 124 I N 0.405 120.949 120.570 -0.042 0.000 2.392 124 I HA 0.395 4.565 4.170 0.000 0.000 0.295 124 I C 0.796 176.902 176.117 -0.018 0.000 0.985 124 I CA -0.842 60.412 61.300 -0.078 0.000 1.221 124 I CB 1.708 39.583 38.000 -0.208 0.000 1.366 124 I HN 0.378 nan 8.210 nan 0.000 0.467 125 I N 6.356 126.913 120.570 -0.020 0.000 2.294 125 I HA 0.180 4.350 4.170 0.000 0.000 0.295 125 I C 0.187 176.327 176.117 0.038 0.000 1.098 125 I CA 0.090 61.395 61.300 0.007 0.000 1.277 125 I CB 0.508 38.506 38.000 -0.004 0.000 1.434 125 I HN 0.523 nan 8.210 nan 0.000 0.498 126 M N 8.074 127.715 119.600 0.067 0.000 2.216 126 M HA 0.367 4.847 4.480 0.000 0.000 0.356 126 M C -2.046 174.272 176.300 0.029 0.000 1.205 126 M CA -1.360 53.995 55.300 0.091 0.000 1.122 126 M CB 1.005 33.658 32.600 0.090 0.000 1.571 126 M HN 0.262 nan 8.290 nan 0.000 0.464 127 P HA 0.176 nan 4.420 nan 0.000 0.271 127 P C -0.584 176.702 177.300 -0.024 0.000 1.244 127 P CA -0.346 62.758 63.100 0.007 0.000 0.793 127 P CB 0.268 31.982 31.700 0.024 0.000 0.984 128 G N 0.664 109.457 108.800 -0.013 0.000 2.225 128 G HA2 0.176 4.136 3.960 0.000 0.000 0.245 128 G HA3 0.176 4.136 3.960 0.000 0.000 0.245 128 G C -0.662 174.211 174.900 -0.045 0.000 1.249 128 G CA -0.158 44.929 45.100 -0.021 0.000 0.919 128 G HN 0.381 nan 8.290 nan 0.000 0.486 129 L N 2.935 124.106 121.223 -0.087 0.000 2.260 129 L HA 0.366 4.706 4.340 0.000 0.000 0.289 129 L C 1.056 177.911 176.870 -0.025 0.000 1.057 129 L CA -0.650 54.089 54.840 -0.169 0.000 0.811 129 L CB 0.895 42.802 42.059 -0.254 0.000 1.184 129 L HN 0.644 nan 8.230 nan 0.000 0.429 130 R N 3.442 124.012 120.500 0.118 0.000 2.679 130 R HA 0.164 4.504 4.340 0.000 0.000 0.268 130 R C -0.143 176.240 176.300 0.138 0.000 1.044 130 R CA -0.143 56.048 56.100 0.151 0.000 1.105 130 R CB 0.455 30.877 30.300 0.203 0.000 0.989 130 R HN 0.624 nan 8.270 nan 0.000 0.447 131 R N 4.367 124.909 120.500 0.070 0.000 2.221 131 R HA 0.233 4.573 4.340 0.000 0.000 0.327 131 R C -0.499 175.819 176.300 0.031 0.000 1.033 131 R CA -0.437 55.691 56.100 0.046 0.000 0.887 131 R CB 0.594 30.905 30.300 0.018 0.000 1.057 131 R HN 0.539 nan 8.270 nan 0.000 0.455 132 L N 3.795 125.037 121.223 0.031 0.000 2.436 132 L HA 0.294 4.634 4.340 0.000 0.000 0.265 132 L C 0.772 177.623 176.870 -0.031 0.000 1.168 132 L CA 0.067 54.904 54.840 -0.004 0.000 0.815 132 L CB 1.530 43.590 42.059 0.000 0.000 1.109 132 L HN 0.962 nan 8.230 nan 0.000 0.462 133 T N -2.346 112.173 114.554 -0.057 0.000 3.606 133 T HA 0.125 4.475 4.350 0.000 0.000 0.215 133 T C 1.585 176.219 174.700 -0.110 0.000 0.899 133 T CA -0.341 61.709 62.100 -0.082 0.000 1.057 133 T CB 0.030 68.840 68.868 -0.097 0.000 1.109 133 T HN 0.225 nan 8.240 nan 0.000 0.341 134 I N 2.500 122.991 120.570 -0.132 0.000 2.346 134 I HA -0.368 3.802 4.170 0.000 0.000 0.240 134 I C 2.612 178.649 176.117 -0.133 0.000 0.970 134 I CA 2.269 63.473 61.300 -0.160 0.000 1.269 134 I CB -1.095 36.830 38.000 -0.124 0.000 0.971 134 I HN 0.401 nan 8.210 nan 0.000 0.412 135 R N 0.758 121.200 120.500 -0.098 0.000 2.080 135 R HA -0.195 4.145 4.340 0.000 0.000 0.236 135 R C 1.754 178.001 176.300 -0.088 0.000 1.137 135 R CA 2.061 58.110 56.100 -0.085 0.000 0.943 135 R CB -0.243 30.015 30.300 -0.070 0.000 0.846 135 R HN 0.409 nan 8.270 nan 0.000 0.431 136 D N 0.556 120.907 120.400 -0.082 0.000 2.384 136 D HA -0.126 4.514 4.640 0.000 0.000 0.222 136 D C 1.617 177.872 176.300 -0.075 0.000 0.976 136 D CA 0.782 54.738 54.000 -0.073 0.000 0.915 136 D CB 0.109 40.873 40.800 -0.060 0.000 0.896 136 D HN 0.400 nan 8.370 nan 0.000 0.523 137 L N -0.200 120.964 121.223 -0.098 0.000 2.375 137 L HA 0.121 4.461 4.340 0.000 0.000 0.215 137 L C 1.131 177.987 176.870 -0.023 0.000 1.108 137 L CA 0.262 55.051 54.840 -0.085 0.000 0.830 137 L CB 0.012 41.938 42.059 -0.221 0.000 0.959 137 L HN -0.103 nan 8.230 nan 0.000 0.457 138 L N -0.114 121.075 121.223 -0.057 0.000 2.387 138 L HA 0.537 4.877 4.340 0.000 0.000 0.266 138 L C 0.453 177.251 176.870 -0.120 0.000 1.059 138 L CA -0.689 54.108 54.840 -0.073 0.000 0.801 138 L CB 1.031 43.031 42.059 -0.098 0.000 1.223 138 L HN -0.088 nan 8.230 nan 0.000 0.456 139 A N 1.508 124.225 122.820 -0.171 0.000 2.388 139 A HA 0.485 4.805 4.320 0.000 0.000 0.257 139 A C -0.445 176.962 177.584 -0.295 0.000 1.095 139 A CA -0.235 51.678 52.037 -0.206 0.000 0.791 139 A CB 0.437 19.306 19.000 -0.218 0.000 1.029 139 A HN 0.766 nan 8.150 nan 0.000 0.489 140 Q N -0.086 119.544 119.800 -0.283 0.000 2.387 140 Q HA 0.710 5.050 4.340 0.000 0.000 0.273 140 Q C -0.156 175.587 176.000 -0.428 0.000 1.089 140 Q CA -0.592 55.004 55.803 -0.346 0.000 0.824 140 Q CB 2.639 31.251 28.738 -0.210 0.000 1.367 140 Q HN 1.059 nan 8.270 nan 0.000 0.443 141 G N 0.729 109.204 108.800 -0.540 0.000 2.616 141 G HA2 0.461 4.421 3.960 0.000 0.000 0.294 141 G HA3 0.461 4.421 3.960 0.000 0.000 0.294 141 G C -1.696 173.055 174.900 -0.248 0.000 1.489 141 G CA -0.964 43.837 45.100 -0.498 0.000 0.836 141 G HN 0.579 nan 8.290 nan 0.000 0.527 142 R N -0.870 119.653 120.500 0.039 0.000 2.720 142 R HA 0.890 5.230 4.340 0.000 0.000 0.272 142 R C -0.564 175.968 176.300 0.387 0.000 0.991 142 R CA -0.728 55.496 56.100 0.206 0.000 1.010 142 R CB 2.157 32.520 30.300 0.104 0.000 1.141 142 R HN 0.558 nan 8.270 nan 0.000 0.494 143 T N -0.977 113.768 114.554 0.317 0.000 2.804 143 T HA 0.382 4.732 4.350 0.000 0.000 0.290 143 T C -0.633 174.131 174.700 0.106 0.000 1.099 143 T CA -0.471 61.750 62.100 0.203 0.000 1.011 143 T CB 1.460 70.401 68.868 0.120 0.000 1.291 143 T HN 0.726 nan 8.240 nan 0.000 0.523 144 S N 0.503 116.235 115.700 0.053 0.000 2.901 144 S HA 0.488 4.958 4.470 0.000 0.000 0.248 144 S C -0.124 174.481 174.600 0.010 0.000 1.021 144 S CA -0.455 57.766 58.200 0.034 0.000 1.090 144 S CB 0.048 63.267 63.200 0.032 0.000 1.039 144 S HN 0.675 nan 8.310 nan 0.000 0.514 145 S N 1.810 117.508 115.700 -0.003 0.000 2.740 145 S HA 0.546 5.016 4.470 0.000 0.000 0.300 145 S C -0.020 174.569 174.600 -0.018 0.000 1.147 145 S CA -0.485 57.701 58.200 -0.023 0.000 0.871 145 S CB 1.200 64.368 63.200 -0.054 0.000 1.173 145 S HN 0.412 nan 8.310 nan 0.000 0.510 146 N N 1.174 119.859 118.700 -0.025 0.000 2.251 146 N HA 0.418 5.158 4.740 0.000 0.000 0.217 146 N C -0.419 175.072 175.510 -0.031 0.000 1.124 146 N CA 0.244 53.283 53.050 -0.018 0.000 0.843 146 N CB 0.435 38.914 38.487 -0.013 0.000 1.024 146 N HN 0.827 nan 8.380 nan 0.000 0.501 147 A N -0.122 122.665 122.820 -0.056 0.000 2.571 147 A HA 0.474 4.794 4.320 0.000 0.000 0.296 147 A C -1.966 175.537 177.584 -0.136 0.000 1.005 147 A CA -0.812 51.178 52.037 -0.079 0.000 0.682 147 A CB 0.275 19.234 19.000 -0.068 0.000 1.292 147 A HN 0.115 nan 8.150 nan 0.000 0.420 148 L N 0.923 122.045 121.223 -0.168 0.000 2.346 148 L HA 0.693 5.033 4.340 0.000 0.000 0.274 148 L C -0.051 176.692 176.870 -0.212 0.000 1.007 148 L CA -0.492 54.204 54.840 -0.240 0.000 0.818 148 L CB 2.135 43.967 42.059 -0.377 0.000 1.284 148 L HN 0.863 nan 8.230 nan 0.000 0.424 149 E N 1.919 121.996 120.200 -0.206 0.000 2.234 149 E HA 0.504 4.854 4.350 0.000 0.000 0.266 149 E C -1.840 174.669 176.600 -0.150 0.000 0.877 149 E CA -0.573 55.681 56.400 -0.242 0.000 0.758 149 E CB 2.403 32.000 29.700 -0.172 0.000 1.170 149 E HN 0.403 nan 8.360 nan 0.000 0.415 150 Y N -0.676 119.559 120.300 -0.109 0.000 2.615 150 Y HA 0.734 5.284 4.550 0.000 0.000 0.341 150 Y C -1.279 174.573 175.900 -0.081 0.000 1.089 150 Y CA -1.275 56.747 58.100 -0.131 0.000 1.049 150 Y CB 0.715 39.039 38.460 -0.227 0.000 1.296 150 Y HN 0.091 nan 8.280 nan 0.000 0.470 151 V N 2.272 122.301 119.914 0.193 0.000 2.588 151 V HA 0.755 4.875 4.120 0.000 0.000 0.304 151 V C -0.536 175.670 176.094 0.187 0.000 1.042 151 V CA -1.005 61.392 62.300 0.162 0.000 0.877 151 V CB 1.500 33.381 31.823 0.097 0.000 0.996 151 V HN 0.991 nan 8.190 nan 0.000 0.425 152 R N 1.837 122.458 120.500 0.202 0.000 2.854 152 R HA 0.694 5.034 4.340 0.000 0.000 0.271 152 R C -0.589 175.769 176.300 0.095 0.000 0.994 152 R CA -0.786 55.399 56.100 0.142 0.000 0.945 152 R CB 2.388 32.754 30.300 0.111 0.000 1.194 152 R HN 0.727 nan 8.270 nan 0.000 0.476 153 E N 0.831 121.004 120.200 -0.046 0.000 2.354 153 E HA -0.031 4.319 4.350 0.000 0.000 0.269 153 E C -0.487 175.991 176.600 -0.204 0.000 1.036 153 E CA -0.074 56.101 56.400 -0.374 0.000 0.876 153 E CB 1.256 30.733 29.700 -0.372 0.000 1.009 153 E HN 0.688 nan 8.360 nan 0.000 0.416 154 E N 2.643 122.694 120.200 -0.248 0.000 2.184 154 E HA 0.129 4.479 4.350 0.000 0.000 0.194 154 E C -0.678 175.877 176.600 -0.075 0.000 0.978 154 E CA 0.339 56.679 56.400 -0.100 0.000 0.998 154 E CB 0.539 30.206 29.700 -0.056 0.000 1.240 154 E HN 0.328 nan 8.360 nan 0.000 0.492 155 V N 2.645 122.514 119.914 -0.075 0.000 2.350 155 V HA 0.302 4.422 4.120 0.000 0.000 0.285 155 V C -0.667 175.462 176.094 0.058 0.000 1.014 155 V CA -0.559 61.738 62.300 -0.004 0.000 0.831 155 V CB 1.015 32.843 31.823 0.008 0.000 1.000 155 V HN 0.283 nan 8.190 nan 0.000 0.433 156 F N 4.217 124.106 119.950 -0.102 0.000 2.377 156 F HA 0.317 4.844 4.527 0.000 0.000 0.360 156 F C 0.540 176.311 175.800 -0.049 0.000 1.147 156 F CA -0.625 57.324 58.000 -0.085 0.000 1.170 156 F CB 0.615 39.566 39.000 -0.080 0.000 1.339 156 F HN 0.500 nan 8.300 nan 0.000 0.552 157 T N 4.224 119.009 114.554 0.384 0.000 2.992 157 T HA 0.009 4.359 4.350 0.000 0.000 0.299 157 T C -0.063 174.727 174.700 0.150 0.000 1.027 157 T CA -0.380 61.807 62.100 0.146 0.000 1.001 157 T CB -0.423 68.507 68.868 0.104 0.000 1.005 157 T HN 0.482 nan 8.240 nan 0.000 0.599 158 N N 3.037 121.620 118.700 -0.195 0.000 2.420 158 N HA 0.144 4.884 4.740 0.000 0.000 0.249 158 N C 0.409 175.848 175.510 -0.119 0.000 1.033 158 N CA -0.459 52.430 53.050 -0.269 0.000 0.944 158 N CB 0.447 38.401 38.487 -0.889 0.000 1.113 158 N HN 0.191 nan 8.380 nan 0.000 0.502 159 N N 1.961 120.655 118.700 -0.011 0.000 2.203 159 N HA 0.134 4.874 4.740 0.000 0.000 0.207 159 N C -0.253 175.253 175.510 -0.006 0.000 1.130 159 N CA -0.178 52.864 53.050 -0.012 0.000 0.861 159 N CB 0.472 38.965 38.487 0.011 0.000 1.005 159 N HN 0.639 nan 8.380 nan 0.000 0.507 160 A N 0.661 123.481 122.820 -0.000 0.000 2.613 160 A HA 0.064 4.384 4.320 0.000 0.000 0.230 160 A C 0.510 178.089 177.584 -0.008 0.000 1.051 160 A CA 0.782 52.823 52.037 0.007 0.000 0.754 160 A CB 0.302 19.308 19.000 0.011 0.000 0.979 160 A HN 0.289 nan 8.150 nan 0.000 0.510 161 D N -0.347 120.052 120.400 -0.002 0.000 2.970 161 D HA 0.360 5.000 4.640 0.000 0.000 0.344 161 D C -1.366 174.933 176.300 -0.002 0.000 1.365 161 D CA -0.291 53.705 54.000 -0.007 0.000 0.910 161 D CB 1.321 42.116 40.800 -0.007 0.000 1.445 161 D HN 0.364 nan 8.370 nan 0.000 0.532 162 V N 1.118 121.030 119.914 -0.004 0.000 2.509 162 V HA 0.510 4.630 4.120 0.000 0.000 0.284 162 V C 0.123 176.217 176.094 -0.000 0.000 1.047 162 V CA -0.493 61.806 62.300 -0.002 0.000 0.952 162 V CB 1.397 33.218 31.823 -0.004 0.000 0.988 162 V HN 0.314 nan 8.190 nan 0.000 0.469 163 V N 3.307 123.222 119.914 0.002 0.000 2.656 163 V HA 0.729 4.849 4.120 0.000 0.000 0.307 163 V C 0.481 176.576 176.094 0.002 0.000 1.051 163 V CA -0.617 61.685 62.300 0.002 0.000 0.893 163 V CB 1.798 33.623 31.823 0.005 0.000 0.999 163 V HN 1.076 nan 8.190 nan 0.000 0.426 164 A N 3.156 125.977 122.820 0.002 0.000 2.366 164 A HA 0.370 4.690 4.320 0.000 0.000 0.250 164 A C 0.337 177.923 177.584 0.002 0.000 1.099 164 A CA -0.082 51.956 52.037 0.001 0.000 0.794 164 A CB 0.146 19.147 19.000 0.001 0.000 1.056 164 A HN 0.882 nan 8.150 nan 0.000 0.499 165 E N 0.258 120.459 120.200 0.002 0.000 2.398 165 E HA 0.166 4.516 4.350 0.000 0.000 0.263 165 E C 0.074 176.676 176.600 0.002 0.000 1.046 165 E CA 0.347 56.748 56.400 0.002 0.000 0.908 165 E CB 0.251 29.952 29.700 0.002 0.000 0.963 165 E HN 0.624 nan 8.360 nan 0.000 0.431 166 K N -0.472 119.929 120.400 0.003 0.000 3.003 166 K HA -0.253 4.067 4.320 0.000 0.000 0.257 166 K C -0.925 175.676 176.600 0.003 0.000 0.958 166 K CA 0.935 57.223 56.287 0.003 0.000 0.707 166 K CB -2.135 30.366 32.500 0.002 0.000 1.279 166 K HN 0.314 nan 8.250 nan 0.000 0.479 167 A N 0.438 123.260 122.820 0.003 0.000 2.384 167 A HA 0.670 4.990 4.320 0.000 0.000 0.312 167 A C -0.428 177.159 177.584 0.004 0.000 1.113 167 A CA -0.987 51.052 52.037 0.003 0.000 0.779 167 A CB 1.204 20.206 19.000 0.003 0.000 1.307 167 A HN 0.389 nan 8.150 nan 0.000 0.436 168 L N 1.080 122.306 121.223 0.005 0.000 2.513 168 L HA 0.244 4.584 4.340 0.000 0.000 0.272 168 L C 0.336 177.211 176.870 0.007 0.000 1.187 168 L CA 0.723 55.566 54.840 0.006 0.000 0.895 168 L CB -0.256 41.807 42.059 0.006 0.000 1.147 168 L HN 0.682 nan 8.230 nan 0.000 0.483 169 K N 5.137 125.543 120.400 0.009 0.000 2.102 169 K HA 0.454 4.774 4.320 0.000 0.000 0.244 169 K C -2.181 174.427 176.600 0.014 0.000 1.021 169 K CA -1.510 54.784 56.287 0.011 0.000 0.913 169 K CB 0.069 32.577 32.500 0.013 0.000 1.062 169 K HN 0.524 nan 8.250 nan 0.000 0.485 170 P HA 0.088 nan 4.420 nan 0.000 0.279 170 P C -1.303 176.014 177.300 0.028 0.000 1.239 170 P CA -0.383 62.729 63.100 0.019 0.000 0.789 170 P CB 0.735 32.444 31.700 0.016 0.000 0.933 171 E N 1.669 121.887 120.200 0.030 0.000 2.197 171 E HA 0.421 4.771 4.350 0.000 0.000 0.281 171 E C -0.844 175.788 176.600 0.054 0.000 0.995 171 E CA -0.466 55.957 56.400 0.038 0.000 0.808 171 E CB 0.642 30.360 29.700 0.030 0.000 1.093 171 E HN 0.318 nan 8.360 nan 0.000 0.394 172 S N 3.108 118.854 115.700 0.076 0.000 2.689 172 S HA 0.491 4.961 4.470 0.000 0.000 0.306 172 S C -1.068 173.598 174.600 0.109 0.000 1.104 172 S CA -0.854 57.419 58.200 0.123 0.000 0.973 172 S CB 1.593 64.913 63.200 0.201 0.000 1.121 172 S HN 0.624 nan 8.310 nan 0.000 0.523 173 D N -0.015 120.471 120.400 0.143 0.000 2.583 173 D HA 0.590 5.230 4.640 0.000 0.000 0.248 173 D C -1.508 174.833 176.300 0.068 0.000 1.209 173 D CA -0.333 53.720 54.000 0.087 0.000 0.848 173 D CB 1.783 42.627 40.800 0.074 0.000 1.431 173 D HN 0.429 nan 8.370 nan 0.000 0.436 174 I N 0.484 121.057 120.570 0.005 0.000 2.686 174 I HA 0.333 4.503 4.170 0.000 0.000 0.295 174 I C -0.397 175.699 176.117 -0.035 0.000 1.114 174 I CA -0.555 60.684 61.300 -0.102 0.000 1.038 174 I CB 2.554 40.440 38.000 -0.190 0.000 1.238 174 I HN 0.093 nan 8.210 nan 0.000 0.420 175 T N 4.016 118.454 114.554 -0.194 0.000 2.908 175 T HA 0.740 5.090 4.350 0.000 0.000 0.290 175 T C -0.972 173.532 174.700 -0.327 0.000 1.034 175 T CA -0.479 61.575 62.100 -0.077 0.000 1.010 175 T CB 1.515 70.363 68.868 -0.034 0.000 1.068 175 T HN 0.185 nan 8.240 nan 0.000 0.481 176 F N 0.873 120.821 119.950 -0.004 0.000 2.613 176 F HA 0.715 5.242 4.527 0.000 0.000 0.314 176 F C 0.257 176.059 175.800 0.002 0.000 1.075 176 F CA -0.863 57.136 58.000 -0.001 0.000 0.945 176 F CB 2.234 41.226 39.000 -0.012 0.000 1.310 176 F HN 0.614 nan 8.300 nan 0.000 0.467 177 S N 0.639 116.452 115.700 0.188 0.000 2.546 177 S HA 0.542 5.012 4.470 0.000 0.000 0.274 177 S C -1.431 173.216 174.600 0.077 0.000 1.121 177 S CA -1.085 57.176 58.200 0.101 0.000 0.887 177 S CB 2.159 65.397 63.200 0.063 0.000 1.094 177 S HN 0.678 nan 8.310 nan 0.000 0.474 178 K N 1.446 121.857 120.400 0.018 0.000 2.211 178 K HA 0.329 4.649 4.320 0.000 0.000 0.275 178 K C -0.971 175.561 176.600 -0.114 0.000 1.024 178 K CA -0.418 55.843 56.287 -0.044 0.000 0.887 178 K CB 0.659 33.125 32.500 -0.057 0.000 1.084 178 K HN 0.618 nan 8.250 nan 0.000 0.463 179 Q N 2.052 121.692 119.800 -0.267 0.000 2.337 179 Q HA 0.299 4.639 4.340 0.000 0.000 0.266 179 Q C -0.817 174.806 176.000 -0.628 0.000 1.023 179 Q CA -0.494 55.062 55.803 -0.412 0.000 0.829 179 Q CB 2.324 30.818 28.738 -0.407 0.000 1.306 179 Q HN 0.597 nan 8.270 nan 0.000 0.449 180 T N 1.103 115.443 114.554 -0.357 0.000 2.895 180 T HA 0.762 5.112 4.350 0.000 0.000 0.283 180 T C -0.998 173.595 174.700 -0.178 0.000 1.014 180 T CA -0.480 61.455 62.100 -0.276 0.000 1.037 180 T CB 1.193 69.969 68.868 -0.153 0.000 1.006 180 T HN 0.569 nan 8.240 nan 0.000 0.468 181 A N 3.793 126.538 122.820 -0.124 0.000 2.457 181 A HA 0.579 4.899 4.320 0.000 0.000 0.283 181 A C -0.171 177.403 177.584 -0.016 0.000 1.166 181 A CA -0.914 51.121 52.037 -0.005 0.000 0.740 181 A CB 0.630 19.693 19.000 0.104 0.000 1.181 181 A HN 0.757 nan 8.150 nan 0.000 0.446 182 N N 0.664 119.365 118.700 0.000 0.000 2.483 182 N HA 0.327 5.067 4.740 0.000 0.000 0.269 182 N C -0.403 175.119 175.510 0.020 0.000 1.209 182 N CA -0.194 52.855 53.050 -0.002 0.000 0.969 182 N CB 2.307 40.795 38.487 0.001 0.000 1.173 182 N HN 0.542 nan 8.380 nan 0.000 0.475 183 V N 1.081 121.005 119.914 0.016 0.000 2.435 183 V HA 0.381 4.501 4.120 0.000 0.000 0.290 183 V C -0.345 175.766 176.094 0.028 0.000 1.030 183 V CA -0.423 61.897 62.300 0.033 0.000 0.881 183 V CB 0.873 32.717 31.823 0.035 0.000 0.983 183 V HN 0.488 nan 8.190 nan 0.000 0.445 184 K N 3.609 124.030 120.400 0.033 0.000 2.354 184 K HA 0.632 4.952 4.320 0.000 0.000 0.238 184 K C -0.575 176.040 176.600 0.026 0.000 1.068 184 K CA -0.632 55.671 56.287 0.027 0.000 0.925 184 K CB 1.797 34.313 32.500 0.026 0.000 1.286 184 K HN 0.714 nan 8.250 nan 0.000 0.500 185 T N 1.131 115.699 114.554 0.023 0.000 2.841 185 T HA 0.556 4.906 4.350 0.000 0.000 0.285 185 T C -0.063 174.648 174.700 0.020 0.000 0.991 185 T CA -0.541 61.573 62.100 0.024 0.000 0.966 185 T CB 0.754 69.639 68.868 0.029 0.000 0.962 185 T HN 0.284 nan 8.240 nan 0.000 0.438 186 I N 2.688 123.265 120.570 0.012 0.000 2.474 186 I HA 0.833 5.003 4.170 0.000 0.000 0.294 186 I C 0.040 176.158 176.117 0.002 0.000 1.005 186 I CA -0.587 60.708 61.300 -0.009 0.000 1.113 186 I CB 1.639 39.616 38.000 -0.038 0.000 1.289 186 I HN 0.826 nan 8.210 nan 0.000 0.436 187 A N 4.715 127.537 122.820 0.004 0.000 2.522 187 A HA 0.724 5.044 4.320 0.000 0.000 0.291 187 A C -1.597 176.083 177.584 0.159 0.000 1.039 187 A CA -0.599 51.483 52.037 0.076 0.000 0.643 187 A CB 1.428 20.508 19.000 0.134 0.000 1.310 187 A HN 0.971 nan 8.150 nan 0.000 0.436 188 H N -1.486 117.640 119.070 0.093 0.000 3.003 188 H HA 0.780 5.336 4.556 0.000 0.000 0.327 188 H C -1.339 174.079 175.328 0.150 0.000 1.353 188 H CA -0.969 55.117 56.048 0.063 0.000 1.142 188 H CB 1.176 30.906 29.762 -0.054 0.000 1.864 188 H HN 1.345 nan 8.280 nan 0.000 0.529 189 W N 0.740 122.039 121.300 -0.000 0.000 3.029 189 W HA 0.691 5.351 4.660 0.000 0.000 0.339 189 W C -2.128 174.327 176.519 -0.108 0.000 1.198 189 W CA -1.257 56.041 57.345 -0.079 0.000 1.148 189 W CB 0.823 30.276 29.460 -0.011 0.000 1.451 189 W HN 0.483 nan 8.180 nan 0.000 0.564 190 V N 1.204 121.190 119.914 0.121 0.000 2.876 190 V HA 0.387 4.507 4.120 0.000 0.000 0.312 190 V C -0.728 175.513 176.094 0.245 0.000 1.085 190 V CA -0.845 61.457 62.300 0.004 0.000 0.945 190 V CB 1.730 33.520 31.823 -0.055 0.000 1.017 190 V HN 0.630 nan 8.190 nan 0.000 0.428 191 Q N 1.586 121.506 119.800 0.199 0.000 2.333 191 Q HA 0.791 5.131 4.340 0.000 0.000 0.268 191 Q C -0.796 175.275 176.000 0.117 0.000 1.007 191 Q CA -0.406 55.541 55.803 0.240 0.000 0.810 191 Q CB 1.966 30.919 28.738 0.359 0.000 1.264 191 Q HN 1.044 nan 8.270 nan 0.000 0.452 192 A N 2.015 124.893 122.820 0.096 0.000 2.454 192 A HA 0.689 5.009 4.320 0.000 0.000 0.302 192 A C -0.659 176.957 177.584 0.054 0.000 1.079 192 A CA -0.650 51.424 52.037 0.062 0.000 0.731 192 A CB 1.666 20.697 19.000 0.052 0.000 1.299 192 A HN 0.764 nan 8.150 nan 0.000 0.413 193 S N 0.886 116.609 115.700 0.038 0.000 2.564 193 S HA 0.198 4.668 4.470 0.000 0.000 0.278 193 S C 1.136 175.752 174.600 0.027 0.000 1.333 193 S CA -0.072 58.146 58.200 0.030 0.000 1.048 193 S CB 0.865 64.076 63.200 0.019 0.000 0.900 193 S HN 0.834 nan 8.310 nan 0.000 0.505 194 R N 1.662 122.176 120.500 0.024 0.000 2.091 194 R HA -0.191 4.149 4.340 0.000 0.000 0.238 194 R C 2.084 178.394 176.300 0.015 0.000 1.136 194 R CA 2.291 58.404 56.100 0.023 0.000 0.959 194 R CB -0.606 29.704 30.300 0.016 0.000 0.856 194 R HN 0.870 nan 8.270 nan 0.000 0.437 195 Q N -0.272 119.533 119.800 0.008 0.000 2.002 195 Q HA -0.150 4.190 4.340 0.000 0.000 0.204 195 Q C 2.216 178.219 176.000 0.006 0.000 0.988 195 Q CA 2.129 57.935 55.803 0.004 0.000 0.843 195 Q CB -0.373 28.365 28.738 -0.001 0.000 0.908 195 Q HN 0.129 nan 8.270 nan 0.000 0.420 196 V N 0.477 120.395 119.914 0.007 0.000 2.231 196 V HA -0.356 3.764 4.120 0.000 0.000 0.250 196 V C 2.213 178.312 176.094 0.009 0.000 1.058 196 V CA 1.927 64.231 62.300 0.006 0.000 1.022 196 V CB -0.624 31.204 31.823 0.008 0.000 0.640 196 V HN 0.476 nan 8.190 nan 0.000 0.445 197 M N -0.470 119.141 119.600 0.017 0.000 2.144 197 M HA -0.209 4.271 4.480 0.000 0.000 0.260 197 M C 1.883 178.193 176.300 0.018 0.000 1.067 197 M CA 1.778 57.092 55.300 0.022 0.000 1.095 197 M CB -1.365 31.253 32.600 0.030 0.000 1.365 197 M HN 0.418 nan 8.290 nan 0.000 0.406 198 D N 0.055 120.463 120.400 0.014 0.000 2.183 198 D HA -0.074 4.566 4.640 0.000 0.000 0.205 198 D C 1.461 177.766 176.300 0.007 0.000 0.962 198 D CA 0.871 54.878 54.000 0.012 0.000 0.849 198 D CB -0.148 40.658 40.800 0.011 0.000 0.978 198 D HN 0.308 nan 8.370 nan 0.000 0.488 199 D N 0.121 120.523 120.400 0.003 0.000 2.317 199 D HA 0.053 4.693 4.640 0.000 0.000 0.211 199 D C 0.389 176.687 176.300 -0.004 0.000 0.966 199 D CA 0.447 54.447 54.000 -0.001 0.000 0.876 199 D CB 0.363 41.161 40.800 -0.004 0.000 0.927 199 D HN 0.041 nan 8.370 nan 0.000 0.519 200 A N 0.848 123.666 122.820 -0.003 0.000 2.893 200 A HA 0.444 4.764 4.320 0.000 0.000 0.333 200 A C -1.875 175.709 177.584 0.001 0.000 1.152 200 A CA -1.146 50.886 52.037 -0.008 0.000 0.782 200 A CB 1.139 20.128 19.000 -0.018 0.000 1.108 200 A HN -0.187 nan 8.150 nan 0.000 0.469 201 P HA -0.271 nan 4.420 nan 0.000 0.216 201 P C 1.972 179.284 177.300 0.020 0.000 1.167 201 P CA 2.114 65.221 63.100 0.013 0.000 0.914 201 P CB -0.119 31.587 31.700 0.010 0.000 0.793 202 M N -1.203 118.407 119.600 0.017 0.000 2.539 202 M HA -0.049 4.431 4.480 0.000 0.000 0.261 202 M C 1.709 178.040 176.300 0.052 0.000 1.069 202 M CA 1.685 57.004 55.300 0.032 0.000 1.081 202 M CB -2.157 30.456 32.600 0.021 0.000 1.412 202 M HN -0.066 nan 8.290 nan 0.000 0.482 203 L N 1.547 122.789 121.223 0.031 0.000 2.079 203 L HA -0.203 4.137 4.340 0.000 0.000 0.210 203 L C 2.637 179.566 176.870 0.099 0.000 1.081 203 L CA 2.414 57.282 54.840 0.047 0.000 0.752 203 L CB -0.994 41.076 42.059 0.017 0.000 0.896 203 L HN 0.604 nan 8.230 nan 0.000 0.433 204 Q N -0.866 118.978 119.800 0.072 0.000 2.020 204 Q HA -0.208 4.132 4.340 0.000 0.000 0.202 204 Q C 2.169 178.219 176.000 0.082 0.000 0.982 204 Q CA 2.500 58.346 55.803 0.070 0.000 0.838 204 Q CB -0.222 28.546 28.738 0.050 0.000 0.899 204 Q HN 0.605 nan 8.270 nan 0.000 0.423 205 S N -0.262 115.486 115.700 0.080 0.000 2.368 205 S HA -0.249 4.221 4.470 0.000 0.000 0.226 205 S C 1.574 176.230 174.600 0.094 0.000 1.044 205 S CA 1.554 59.799 58.200 0.074 0.000 1.062 205 S CB -0.785 62.457 63.200 0.069 0.000 0.931 205 S HN 0.540 nan 8.310 nan 0.000 0.440 206 Y N 2.004 122.307 120.300 0.005 0.000 2.097 206 Y HA -0.183 4.367 4.550 0.000 0.000 0.282 206 Y C 2.062 177.967 175.900 0.009 0.000 1.152 206 Y CA 1.492 59.593 58.100 0.002 0.000 1.136 206 Y CB -0.484 37.975 38.460 -0.002 0.000 0.975 206 Y HN 0.176 nan 8.280 nan 0.000 0.498 207 I N 0.276 120.950 120.570 0.173 0.000 2.248 207 I HA -0.404 3.766 4.170 0.000 0.000 0.248 207 I C 2.068 178.185 176.117 -0.000 0.000 1.107 207 I CA 1.384 62.731 61.300 0.079 0.000 1.373 207 I CB -0.571 37.484 38.000 0.091 0.000 1.055 207 I HN 0.378 nan 8.210 nan 0.000 0.418 208 N N 1.283 119.990 118.700 0.012 0.000 2.022 208 N HA -0.173 4.567 4.740 0.000 0.000 0.194 208 N C 1.527 177.029 175.510 -0.014 0.000 1.057 208 N CA 1.465 54.520 53.050 0.009 0.000 0.849 208 N CB -0.831 37.668 38.487 0.021 0.000 1.044 208 N HN 0.339 nan 8.380 nan 0.000 0.424 209 N N 0.982 119.652 118.700 -0.051 0.000 2.322 209 N HA -0.174 4.566 4.740 0.000 0.000 0.189 209 N C 1.729 177.189 175.510 -0.082 0.000 1.012 209 N CA 0.835 53.840 53.050 -0.075 0.000 0.880 209 N CB -0.160 38.246 38.487 -0.134 0.000 0.967 209 N HN 0.204 nan 8.380 nan 0.000 0.439 210 R N 0.266 120.686 120.500 -0.133 0.000 2.066 210 R HA 0.188 4.528 4.340 0.000 0.000 0.224 210 R C 2.021 178.372 176.300 0.085 0.000 1.122 210 R CA 0.290 56.346 56.100 -0.073 0.000 0.974 210 R CB -0.539 29.650 30.300 -0.185 0.000 0.871 210 R HN 0.065 nan 8.270 nan 0.000 0.435 211 L N 0.170 121.425 121.223 0.053 0.000 2.046 211 L HA -0.153 4.187 4.340 0.000 0.000 0.208 211 L C 2.140 179.174 176.870 0.273 0.000 1.077 211 L CA 1.693 56.619 54.840 0.143 0.000 0.747 211 L CB -0.992 41.068 42.059 0.002 0.000 0.896 211 L HN 0.276 nan 8.230 nan 0.000 0.432 212 M N -1.326 118.365 119.600 0.151 0.000 2.082 212 M HA -0.296 4.184 4.480 0.000 0.000 0.258 212 M C 2.390 178.759 176.300 0.115 0.000 1.071 212 M CA 1.867 57.236 55.300 0.117 0.000 1.103 212 M CB -1.334 31.314 32.600 0.080 0.000 1.307 212 M HN 0.218 nan 8.290 nan 0.000 0.409 213 Y N 0.954 121.254 120.300 0.001 0.000 2.049 213 Y HA -0.149 4.401 4.550 0.000 0.000 0.277 213 Y C 2.382 178.276 175.900 -0.010 0.000 1.143 213 Y CA 2.083 60.172 58.100 -0.018 0.000 1.115 213 Y CB -1.181 37.255 38.460 -0.040 0.000 0.975 213 Y HN 0.264 nan 8.280 nan 0.000 0.487 214 G N 0.821 109.579 108.800 -0.070 0.000 2.503 214 G HA2 -0.353 3.607 3.960 0.000 0.000 0.221 214 G HA3 -0.353 3.607 3.960 0.000 0.000 0.221 214 G C 1.759 176.502 174.900 -0.263 0.000 1.131 214 G CA 1.318 46.313 45.100 -0.175 0.000 0.756 214 G HN 0.554 nan 8.290 nan 0.000 0.572 215 L N 0.697 121.794 121.223 -0.210 0.000 1.988 215 L HA 0.125 4.465 4.340 0.000 0.000 0.207 215 L C 3.188 179.931 176.870 -0.212 0.000 1.071 215 L CA 2.129 56.792 54.840 -0.295 0.000 0.744 215 L CB -0.468 41.498 42.059 -0.154 0.000 0.893 215 L HN 0.227 nan 8.230 nan 0.000 0.433 216 A N -0.341 122.385 122.820 -0.158 0.000 1.986 216 A HA -0.240 4.080 4.320 0.000 0.000 0.220 216 A C 2.298 179.763 177.584 -0.199 0.000 1.171 216 A CA 2.092 54.046 52.037 -0.138 0.000 0.640 216 A CB -1.018 17.933 19.000 -0.081 0.000 0.811 216 A HN 0.575 nan 8.150 nan 0.000 0.451 217 L N -0.776 120.251 121.223 -0.327 0.000 1.994 217 L HA -0.185 4.155 4.340 0.000 0.000 0.208 217 L C 2.477 179.220 176.870 -0.211 0.000 1.071 217 L CA 1.604 56.241 54.840 -0.338 0.000 0.745 217 L CB -0.240 41.513 42.059 -0.511 0.000 0.892 217 L HN 0.274 nan 8.230 nan 0.000 0.431 218 K N -0.355 119.922 120.400 -0.205 0.000 2.211 218 K HA -0.219 4.101 4.320 0.000 0.000 0.203 218 K C 1.795 178.326 176.600 -0.115 0.000 1.050 218 K CA 1.034 57.231 56.287 -0.149 0.000 0.945 218 K CB -0.135 32.266 32.500 -0.164 0.000 0.732 218 K HN 0.463 nan 8.250 nan 0.000 0.451 219 E N 1.605 121.732 120.200 -0.121 0.000 2.051 219 E HA -0.243 4.107 4.350 0.000 0.000 0.192 219 E C 1.917 178.475 176.600 -0.070 0.000 0.991 219 E CA 1.290 57.640 56.400 -0.084 0.000 0.799 219 E CB 0.051 29.703 29.700 -0.079 0.000 0.748 219 E HN 0.315 nan 8.360 nan 0.000 0.449 220 E N -0.410 119.739 120.200 -0.085 0.000 2.070 220 E HA -0.192 4.158 4.350 0.000 0.000 0.197 220 E C 2.048 178.612 176.600 -0.061 0.000 1.004 220 E CA 1.312 57.667 56.400 -0.074 0.000 0.805 220 E CB -0.479 29.169 29.700 -0.086 0.000 0.744 220 E HN 0.426 nan 8.360 nan 0.000 0.451 221 G N 0.692 109.452 108.800 -0.068 0.000 2.547 221 G HA2 -0.340 3.620 3.960 0.000 0.000 0.221 221 G HA3 -0.340 3.620 3.960 0.000 0.000 0.221 221 G C 1.527 176.408 174.900 -0.031 0.000 1.140 221 G CA 1.043 46.113 45.100 -0.051 0.000 0.760 221 G HN 0.228 nan 8.290 nan 0.000 0.583 222 Q N 0.055 119.838 119.800 -0.028 0.000 1.969 222 Q HA 0.069 4.409 4.340 0.000 0.000 0.198 222 Q C 2.939 178.946 176.000 0.012 0.000 0.978 222 Q CA 0.744 56.544 55.803 -0.005 0.000 0.830 222 Q CB -0.810 27.925 28.738 -0.005 0.000 0.896 222 Q HN 0.513 nan 8.270 nan 0.000 0.431 223 L N 0.402 121.628 121.223 0.004 0.000 2.113 223 L HA -0.282 4.058 4.340 0.000 0.000 0.221 223 L C 2.394 179.287 176.870 0.038 0.000 1.084 223 L CA 1.249 56.101 54.840 0.020 0.000 0.787 223 L CB -0.642 41.408 42.059 -0.015 0.000 0.893 223 L HN 0.202 nan 8.230 nan 0.000 0.440 224 L N -0.655 120.573 121.223 0.008 0.000 2.194 224 L HA 0.043 4.383 4.340 0.000 0.000 0.197 224 L C 1.623 178.503 176.870 0.016 0.000 1.106 224 L CA 1.586 56.432 54.840 0.010 0.000 0.785 224 L CB -0.420 41.626 42.059 -0.022 0.000 0.960 224 L HN 0.163 nan 8.230 nan 0.000 0.465 225 N N 0.713 119.415 118.700 0.004 0.000 2.322 225 N HA 0.120 4.860 4.740 0.000 0.000 0.216 225 N C 0.276 175.790 175.510 0.008 0.000 1.144 225 N CA 0.551 53.603 53.050 0.004 0.000 0.830 225 N CB -0.154 38.332 38.487 -0.002 0.000 1.034 225 N HN 0.405 nan 8.380 nan 0.000 0.484 226 G N 1.312 110.124 108.800 0.020 0.000 2.239 226 G HA2 -0.159 3.801 3.960 0.000 0.000 0.278 226 G HA3 -0.159 3.801 3.960 0.000 0.000 0.278 226 G C 1.084 175.997 174.900 0.022 0.000 1.071 226 G CA -0.151 44.964 45.100 0.026 0.000 1.198 226 G HN 0.152 nan 8.290 nan 0.000 0.410 227 D N 3.179 123.587 120.400 0.014 0.000 2.263 227 D HA -0.242 4.398 4.640 0.000 0.000 0.193 227 D C 2.281 178.590 176.300 0.014 0.000 1.013 227 D CA 2.331 56.337 54.000 0.011 0.000 0.892 227 D CB -0.333 40.473 40.800 0.009 0.000 0.909 227 D HN 0.925 nan 8.370 nan 0.000 0.449 228 G N -0.694 108.120 108.800 0.024 0.000 2.212 228 G HA2 -0.368 3.592 3.960 0.000 0.000 0.266 228 G HA3 -0.368 3.592 3.960 0.000 0.000 0.266 228 G C 0.805 175.718 174.900 0.022 0.000 0.978 228 G CA 1.624 46.741 45.100 0.029 0.000 0.632 228 G HN 0.660 nan 8.290 nan 0.000 0.537 229 T N -0.361 114.203 114.554 0.017 0.000 5.825 229 T HA 0.414 4.764 4.350 0.000 0.000 0.383 229 T C 2.396 177.105 174.700 0.015 0.000 0.920 229 T CA 1.774 63.883 62.100 0.014 0.000 0.947 229 T CB -0.783 68.091 68.868 0.011 0.000 1.292 229 T HN 1.158 nan 8.240 nan 0.000 0.356 230 G N 0.477 109.285 108.800 0.013 0.000 2.941 230 G HA2 -0.190 3.770 3.960 0.000 0.000 0.206 230 G HA3 -0.190 3.770 3.960 0.000 0.000 0.206 230 G C 1.042 175.951 174.900 0.015 0.000 1.403 230 G CA 1.333 46.440 45.100 0.013 0.000 0.805 230 G HN 0.772 nan 8.290 nan 0.000 0.689 231 D N 0.629 121.038 120.400 0.015 0.000 2.360 231 D HA 0.058 4.698 4.640 0.000 0.000 0.210 231 D C 0.509 176.820 176.300 0.019 0.000 1.047 231 D CA -0.210 53.800 54.000 0.017 0.000 0.854 231 D CB 0.045 40.855 40.800 0.017 0.000 0.936 231 D HN 0.206 nan 8.370 nan 0.000 0.514 232 N N 1.356 120.067 118.700 0.018 0.000 2.381 232 N HA 0.044 4.784 4.740 0.000 0.000 0.241 232 N C 0.622 176.151 175.510 0.031 0.000 1.279 232 N CA 0.179 53.241 53.050 0.020 0.000 0.896 232 N CB 1.511 40.008 38.487 0.017 0.000 1.118 232 N HN 0.076 nan 8.380 nan 0.000 0.438 233 L N 0.622 121.867 121.223 0.037 0.000 2.479 233 L HA 0.118 4.458 4.340 0.000 0.000 0.248 233 L C 1.079 177.996 176.870 0.078 0.000 1.205 233 L CA -0.069 54.806 54.840 0.059 0.000 0.817 233 L CB 0.337 42.431 42.059 0.059 0.000 1.162 233 L HN 0.445 nan 8.230 nan 0.000 0.486 234 E N 0.111 120.387 120.200 0.126 0.000 2.055 234 E HA 0.269 4.619 4.350 0.000 0.000 0.274 234 E C -0.355 176.376 176.600 0.219 0.000 0.949 234 E CA -0.452 56.031 56.400 0.139 0.000 0.775 234 E CB 1.170 30.974 29.700 0.172 0.000 1.097 234 E HN 0.672 nan 8.360 nan 0.000 0.404 235 G N 3.194 112.063 108.800 0.114 0.000 2.507 235 G HA2 0.136 4.096 3.960 0.000 0.000 0.271 235 G HA3 0.136 4.096 3.960 0.000 0.000 0.271 235 G C 1.118 176.037 174.900 0.032 0.000 1.189 235 G CA -0.491 44.682 45.100 0.122 0.000 0.859 235 G HN 0.644 nan 8.290 nan 0.000 0.542 236 L N 0.790 122.079 121.223 0.110 0.000 2.030 236 L HA -0.286 4.054 4.340 0.000 0.000 0.222 236 L C 2.617 179.463 176.870 -0.039 0.000 1.082 236 L CA 1.566 56.442 54.840 0.061 0.000 0.785 236 L CB -0.315 41.856 42.059 0.188 0.000 0.895 236 L HN 0.503 nan 8.230 nan 0.000 0.439 237 N N -0.117 118.577 118.700 -0.009 0.000 2.364 237 N HA -0.194 4.546 4.740 0.000 0.000 0.183 237 N C 1.807 177.283 175.510 -0.057 0.000 1.022 237 N CA 1.213 54.243 53.050 -0.032 0.000 0.883 237 N CB -0.120 38.357 38.487 -0.015 0.000 0.965 237 N HN 0.329 nan 8.380 nan 0.000 0.438 238 K N 0.886 121.245 120.400 -0.069 0.000 2.098 238 K HA 0.088 4.408 4.320 0.000 0.000 0.203 238 K C 1.773 178.311 176.600 -0.104 0.000 1.051 238 K CA 0.527 56.774 56.287 -0.067 0.000 0.957 238 K CB -0.113 32.360 32.500 -0.044 0.000 0.738 238 K HN -0.156 nan 8.250 nan 0.000 0.447 239 V N 1.756 121.555 119.914 -0.193 0.000 2.307 239 V HA 0.002 4.122 4.120 0.000 0.000 0.245 239 V C 1.234 177.232 176.094 -0.159 0.000 1.045 239 V CA 0.949 63.109 62.300 -0.233 0.000 1.024 239 V CB -1.072 30.434 31.823 -0.529 0.000 0.651 239 V HN 0.453 nan 8.190 nan 0.000 0.449 240 A N 0.823 123.551 122.820 -0.153 0.000 2.632 240 A HA 0.117 4.437 4.320 0.000 0.000 0.229 240 A C 0.679 178.211 177.584 -0.087 0.000 1.047 240 A CA 0.727 52.696 52.037 -0.114 0.000 0.754 240 A CB -0.375 18.566 19.000 -0.098 0.000 0.969 240 A HN 0.486 nan 8.150 nan 0.000 0.509 241 T N 2.068 116.574 114.554 -0.079 0.000 2.817 241 T HA 0.519 4.869 4.350 0.000 0.000 0.293 241 T C 0.627 175.297 174.700 -0.049 0.000 0.964 241 T CA 0.274 62.338 62.100 -0.060 0.000 1.085 241 T CB 1.153 69.985 68.868 -0.060 0.000 0.921 241 T HN 1.195 nan 8.240 nan 0.000 0.502 242 A N 2.958 125.756 122.820 -0.035 0.000 2.498 242 A HA 0.276 4.596 4.320 0.000 0.000 0.239 242 A C -0.043 177.556 177.584 0.024 0.000 1.068 242 A CA -0.377 51.654 52.037 -0.010 0.000 0.766 242 A CB -0.320 18.677 19.000 -0.004 0.000 1.003 242 A HN 0.819 nan 8.150 nan 0.000 0.497 243 Y N 1.595 121.848 120.300 -0.079 0.000 2.702 243 Y HA 0.074 4.624 4.550 0.000 0.000 0.336 243 Y C 0.528 176.426 175.900 -0.003 0.000 1.235 243 Y CA 0.292 58.374 58.100 -0.030 0.000 1.492 243 Y CB 0.459 38.924 38.460 0.010 0.000 1.308 243 Y HN 0.697 nan 8.280 nan 0.000 0.589 244 D N 4.353 124.348 120.400 -0.676 0.000 2.374 244 D HA 0.043 4.683 4.640 0.000 0.000 0.240 244 D C 0.694 176.595 176.300 -0.665 0.000 1.229 244 D CA 0.233 53.916 54.000 -0.529 0.000 0.895 244 D CB 0.868 41.436 40.800 -0.387 0.000 1.046 244 D HN 0.797 nan 8.370 nan 0.000 0.498 245 T N 1.061 115.439 114.554 -0.293 0.000 2.897 245 T HA -0.179 4.171 4.350 0.000 0.000 0.271 245 T C 1.877 176.499 174.700 -0.131 0.000 1.084 245 T CA 1.460 63.489 62.100 -0.117 0.000 1.123 245 T CB -0.042 68.822 68.868 -0.006 0.000 0.865 245 T HN 0.484 nan 8.240 nan 0.000 0.496 246 S N 1.279 116.876 115.700 -0.171 0.000 2.515 246 S HA 0.104 4.574 4.470 0.000 0.000 0.231 246 S C 1.864 176.356 174.600 -0.180 0.000 0.987 246 S CA 0.306 58.425 58.200 -0.136 0.000 0.936 246 S CB -0.650 62.484 63.200 -0.111 0.000 0.766 246 S HN 0.491 nan 8.310 nan 0.000 0.528 247 L N 0.894 121.949 121.223 -0.281 0.000 2.341 247 L HA 0.116 4.456 4.340 0.000 0.000 0.214 247 L C 0.458 177.007 176.870 -0.535 0.000 1.115 247 L CA 0.042 54.635 54.840 -0.412 0.000 0.820 247 L CB -0.725 41.054 42.059 -0.467 0.000 0.944 247 L HN 0.265 nan 8.230 nan 0.000 0.452 248 N N 1.442 120.000 118.700 -0.236 0.000 2.454 248 N HA 0.293 5.033 4.740 0.000 0.000 0.254 248 N C -0.196 175.295 175.510 -0.031 0.000 1.228 248 N CA 0.387 53.415 53.050 -0.036 0.000 0.900 248 N CB 1.170 39.716 38.487 0.098 0.000 1.089 248 N HN 0.091 nan 8.380 nan 0.000 0.449 249 A N 0.740 123.593 122.820 0.054 0.000 2.454 249 A HA 0.501 4.821 4.320 0.000 0.000 0.302 249 A C -0.290 177.331 177.584 0.061 0.000 1.079 249 A CA -0.831 51.230 52.037 0.040 0.000 0.731 249 A CB 0.599 19.623 19.000 0.040 0.000 1.299 249 A HN 0.519 nan 8.150 nan 0.000 0.413 250 T N 1.319 115.898 114.554 0.040 0.000 2.656 250 T HA 0.343 4.693 4.350 0.000 0.000 0.258 250 T C 1.288 176.018 174.700 0.050 0.000 1.020 250 T CA 1.567 63.691 62.100 0.041 0.000 1.191 250 T CB -0.450 68.435 68.868 0.028 0.000 1.004 250 T HN 2.337 nan 8.240 nan 0.000 0.498 251 G N 2.839 111.673 108.800 0.056 0.000 2.171 251 G HA2 -0.188 3.772 3.960 0.000 0.000 0.238 251 G HA3 -0.188 3.772 3.960 0.000 0.000 0.238 251 G C -0.303 174.641 174.900 0.074 0.000 1.039 251 G CA -0.417 44.718 45.100 0.059 0.000 0.759 251 G HN 0.770 nan 8.290 nan 0.000 0.501 252 D N 0.789 121.247 120.400 0.096 0.000 2.255 252 D HA 0.519 5.159 4.640 0.000 0.000 0.249 252 D C 1.332 177.692 176.300 0.100 0.000 1.078 252 D CA 0.812 54.880 54.000 0.114 0.000 0.896 252 D CB 1.336 42.244 40.800 0.181 0.000 1.194 252 D HN 0.428 nan 8.370 nan 0.000 0.429 253 T N -0.961 113.653 114.554 0.100 0.000 2.847 253 T HA 0.258 4.608 4.350 0.000 0.000 0.279 253 T C 1.394 176.169 174.700 0.125 0.000 0.984 253 T CA -0.593 61.575 62.100 0.113 0.000 0.988 253 T CB 1.311 70.252 68.868 0.123 0.000 1.040 253 T HN 0.263 nan 8.240 nan 0.000 0.528 254 R N 0.658 121.260 120.500 0.170 0.000 2.103 254 R HA -0.124 4.216 4.340 0.000 0.000 0.242 254 R C 2.785 179.190 176.300 0.176 0.000 1.142 254 R CA 1.467 57.706 56.100 0.233 0.000 0.960 254 R CB -1.151 29.410 30.300 0.434 0.000 0.858 254 R HN 0.835 nan 8.270 nan 0.000 0.439 255 A N 1.792 124.758 122.820 0.242 0.000 1.873 255 A HA -0.262 4.058 4.320 0.000 0.000 0.218 255 A C 1.737 179.542 177.584 0.369 0.000 1.193 255 A CA 2.030 54.270 52.037 0.338 0.000 0.629 255 A CB -0.623 18.573 19.000 0.327 0.000 0.826 255 A HN 0.240 nan 8.150 nan 0.000 0.447 256 D N -0.110 120.410 120.400 0.201 0.000 2.133 256 D HA -0.177 4.463 4.640 0.000 0.000 0.195 256 D C 1.925 178.032 176.300 -0.321 0.000 0.997 256 D CA 1.583 55.552 54.000 -0.052 0.000 0.840 256 D CB -0.336 40.431 40.800 -0.054 0.000 0.947 256 D HN 0.565 nan 8.370 nan 0.000 0.452 257 I N 0.717 121.210 120.570 -0.130 0.000 2.099 257 I HA -0.280 3.890 4.170 0.000 0.000 0.239 257 I C 2.403 178.408 176.117 -0.187 0.000 1.066 257 I CA 0.915 62.131 61.300 -0.140 0.000 1.324 257 I CB -0.317 37.408 38.000 -0.458 0.000 1.037 257 I HN -0.053 nan 8.210 nan 0.000 0.401 258 I N 1.049 121.495 120.570 -0.206 0.000 2.335 258 I HA -0.291 3.879 4.170 0.000 0.000 0.251 258 I C 2.717 178.890 176.117 0.093 0.000 1.129 258 I CA 1.407 62.695 61.300 -0.020 0.000 1.402 258 I CB -0.636 37.450 38.000 0.144 0.000 1.069 258 I HN 0.191 nan 8.210 nan 0.000 0.424 259 A N 0.451 123.243 122.820 -0.046 0.000 1.845 259 A HA -0.236 4.084 4.320 0.000 0.000 0.215 259 A C 2.267 179.746 177.584 -0.176 0.000 1.195 259 A CA 1.747 53.482 52.037 -0.503 0.000 0.616 259 A CB -0.966 17.419 19.000 -1.025 0.000 0.832 259 A HN 0.410 nan 8.150 nan 0.000 0.443 260 H N -0.014 119.062 119.070 0.011 0.000 2.321 260 H HA -0.173 4.383 4.556 0.000 0.000 0.295 260 H C 2.559 178.079 175.328 0.319 0.000 1.102 260 H CA 1.640 57.797 56.048 0.182 0.000 1.266 260 H CB -1.015 28.925 29.762 0.296 0.000 1.363 260 H HN 0.518 nan 8.280 nan 0.000 0.492 261 A N 1.268 124.392 122.820 0.507 0.000 1.892 261 A HA -0.165 4.155 4.320 0.000 0.000 0.218 261 A C 2.746 180.483 177.584 0.255 0.000 1.188 261 A CA 1.778 54.089 52.037 0.456 0.000 0.631 261 A CB -0.999 18.262 19.000 0.434 0.000 0.822 261 A HN 0.362 nan 8.150 nan 0.000 0.447 262 I N -1.732 118.953 120.570 0.192 0.000 2.423 262 I HA -0.287 3.883 4.170 0.000 0.000 0.254 262 I C 2.455 178.649 176.117 0.129 0.000 1.151 262 I CA 1.808 63.190 61.300 0.135 0.000 1.421 262 I CB -0.415 37.648 38.000 0.104 0.000 1.079 262 I HN 0.604 nan 8.210 nan 0.000 0.431 263 Y N 1.620 121.947 120.300 0.044 0.000 2.153 263 Y HA -0.243 4.306 4.550 0.000 0.000 0.289 263 Y C 2.627 178.550 175.900 0.039 0.000 1.127 263 Y CA 1.542 59.658 58.100 0.026 0.000 1.131 263 Y CB -0.707 37.765 38.460 0.020 0.000 0.995 263 Y HN 0.086 nan 8.280 nan 0.000 0.505 264 Q N -0.216 119.448 119.800 -0.227 0.000 2.344 264 Q HA -0.196 4.144 4.340 0.000 0.000 0.212 264 Q C 1.990 177.832 176.000 -0.264 0.000 0.991 264 Q CA 1.972 57.576 55.803 -0.331 0.000 0.897 264 Q CB -0.176 28.520 28.738 -0.068 0.000 0.915 264 Q HN 0.489 nan 8.270 nan 0.000 0.438 265 V N -0.314 119.510 119.914 -0.150 0.000 2.667 265 V HA -0.199 3.921 4.120 0.000 0.000 0.252 265 V C 2.059 178.097 176.094 -0.094 0.000 1.065 265 V CA 1.966 64.211 62.300 -0.091 0.000 1.083 265 V CB -0.560 31.240 31.823 -0.038 0.000 0.692 265 V HN 0.409 nan 8.190 nan 0.000 0.468 266 T N -0.223 114.225 114.554 -0.176 0.000 2.867 266 T HA -0.165 4.185 4.350 0.000 0.000 0.268 266 T C 1.649 176.246 174.700 -0.171 0.000 1.057 266 T CA 1.190 63.208 62.100 -0.137 0.000 1.136 266 T CB -0.244 68.567 68.868 -0.096 0.000 0.874 266 T HN 0.593 nan 8.240 nan 0.000 0.466 267 E N 1.297 121.312 120.200 -0.308 0.000 2.463 267 E HA -0.083 4.267 4.350 0.000 0.000 0.201 267 E C 2.238 178.786 176.600 -0.087 0.000 1.045 267 E CA 0.986 57.262 56.400 -0.207 0.000 0.872 267 E CB -0.075 29.471 29.700 -0.258 0.000 0.797 267 E HN 0.580 nan 8.360 nan 0.000 0.538 268 S N -0.029 115.650 115.700 -0.035 0.000 2.486 268 S HA -0.032 4.438 4.470 0.000 0.000 0.220 268 S C 0.797 175.483 174.600 0.143 0.000 1.011 268 S CA 0.459 58.707 58.200 0.080 0.000 0.921 268 S CB 0.419 63.696 63.200 0.129 0.000 0.785 268 S HN 0.128 nan 8.310 nan 0.000 0.517 269 E N -1.043 119.178 120.200 0.035 0.000 3.715 269 E HA -0.068 4.282 4.350 0.000 0.000 0.332 269 E C -1.222 175.172 176.600 -0.343 0.000 0.804 269 E CA 0.358 56.677 56.400 -0.135 0.000 1.253 269 E CB -1.999 27.580 29.700 -0.201 0.000 1.629 269 E HN 0.640 nan 8.360 nan 0.000 0.399 270 F N -0.640 119.284 119.950 -0.043 0.000 2.593 270 F HA 0.626 5.153 4.527 0.000 0.000 0.320 270 F C 0.793 176.572 175.800 -0.035 0.000 1.060 270 F CA -0.748 57.231 58.000 -0.035 0.000 0.940 270 F CB 1.941 40.914 39.000 -0.045 0.000 1.268 270 F HN -0.230 nan 8.300 nan 0.000 0.475 271 S N 0.993 116.797 115.700 0.173 0.000 2.562 271 S HA 0.653 5.123 4.470 0.000 0.000 0.275 271 S C -0.031 174.621 174.600 0.086 0.000 1.281 271 S CA -0.765 57.496 58.200 0.101 0.000 1.045 271 S CB 1.250 64.499 63.200 0.081 0.000 0.962 271 S HN 0.747 nan 8.310 nan 0.000 0.503 272 A N 1.639 124.498 122.820 0.065 0.000 2.386 272 A HA 0.423 4.743 4.320 0.000 0.000 0.248 272 A C 1.282 178.912 177.584 0.077 0.000 1.082 272 A CA -0.154 51.910 52.037 0.045 0.000 0.789 272 A CB 0.295 19.337 19.000 0.070 0.000 1.025 272 A HN 0.792 nan 8.150 nan 0.000 0.490 273 S N 0.712 116.470 115.700 0.096 0.000 2.502 273 S HA 0.471 4.941 4.470 0.000 0.000 0.228 273 S C 0.756 175.473 174.600 0.195 0.000 1.061 273 S CA 1.061 59.357 58.200 0.160 0.000 0.935 273 S CB -0.071 63.265 63.200 0.225 0.000 0.809 273 S HN 1.911 nan 8.310 nan 0.000 0.510 274 G N 0.172 109.142 108.800 0.282 0.000 2.506 274 G HA2 0.520 4.480 3.960 0.000 0.000 0.292 274 G HA3 0.520 4.480 3.960 0.000 0.000 0.292 274 G C -1.956 173.089 174.900 0.242 0.000 1.425 274 G CA -0.848 44.370 45.100 0.198 0.000 0.788 274 G HN 0.286 nan 8.290 nan 0.000 0.490 275 I N 0.524 121.151 120.570 0.096 0.000 2.406 275 I HA 0.414 4.584 4.170 0.000 0.000 0.290 275 I C -0.443 175.664 176.117 -0.016 0.000 0.999 275 I CA -1.075 60.282 61.300 0.095 0.000 1.124 275 I CB 2.164 40.195 38.000 0.052 0.000 1.289 275 I HN 0.110 nan 8.210 nan 0.000 0.441 276 V N 7.623 127.561 119.914 0.039 0.000 2.259 276 V HA 0.393 4.513 4.120 0.000 0.000 0.267 276 V C 0.169 176.285 176.094 0.037 0.000 1.051 276 V CA -0.227 62.049 62.300 -0.040 0.000 0.830 276 V CB 0.623 32.389 31.823 -0.094 0.000 1.080 276 V HN 0.515 nan 8.190 nan 0.000 0.467 277 L N 2.897 124.112 121.223 -0.015 0.000 2.331 277 L HA 0.614 4.954 4.340 0.000 0.000 0.268 277 L C 0.473 177.351 176.870 0.013 0.000 1.015 277 L CA -0.724 54.146 54.840 0.049 0.000 0.807 277 L CB 1.249 43.326 42.059 0.029 0.000 1.293 277 L HN 0.443 nan 8.230 nan 0.000 0.451 278 N N 0.786 119.505 118.700 0.032 0.000 2.472 278 N HA 0.158 4.898 4.740 0.000 0.000 0.277 278 N C -2.073 173.459 175.510 0.037 0.000 1.081 278 N CA -1.614 51.446 53.050 0.016 0.000 0.973 278 N CB 1.895 40.384 38.487 0.003 0.000 1.105 278 N HN 0.220 nan 8.380 nan 0.000 0.470 279 P HA -0.217 nan 4.420 nan 0.000 0.220 279 P C 1.117 178.459 177.300 0.071 0.000 1.155 279 P CA 1.684 64.828 63.100 0.074 0.000 0.880 279 P CB 0.271 31.988 31.700 0.027 0.000 0.790 280 R N -0.854 119.655 120.500 0.014 0.000 2.057 280 R HA -0.103 4.237 4.340 0.000 0.000 0.229 280 R C 1.960 178.264 176.300 0.005 0.000 1.136 280 R CA 1.565 57.659 56.100 -0.010 0.000 0.952 280 R CB -0.912 29.367 30.300 -0.035 0.000 0.848 280 R HN 0.250 nan 8.270 nan 0.000 0.430 281 D N 0.008 120.387 120.400 -0.035 0.000 2.123 281 D HA -0.264 4.376 4.640 0.000 0.000 0.196 281 D C 1.539 177.843 176.300 0.007 0.000 0.992 281 D CA 0.972 54.901 54.000 -0.118 0.000 0.833 281 D CB -0.451 40.192 40.800 -0.261 0.000 0.954 281 D HN 0.420 nan 8.370 nan 0.000 0.455 282 W N 1.116 122.322 121.300 -0.156 0.000 2.318 282 W HA -0.329 4.331 4.660 0.000 0.000 0.313 282 W C 2.413 178.798 176.519 -0.224 0.000 1.221 282 W CA 1.607 58.846 57.345 -0.176 0.000 1.266 282 W CB -0.288 29.086 29.460 -0.144 0.000 1.150 282 W HN 0.133 nan 8.180 nan 0.000 0.496 283 H N 0.917 119.786 119.070 -0.334 0.000 2.254 283 H HA -0.219 4.337 4.556 0.000 0.000 0.294 283 H C 1.993 177.037 175.328 -0.474 0.000 1.071 283 H CA 2.720 58.438 56.048 -0.550 0.000 1.228 283 H CB -0.876 28.695 29.762 -0.319 0.000 1.358 283 H HN -0.028 nan 8.280 nan 0.000 0.495 284 N N 0.138 118.705 118.700 -0.223 0.000 2.586 284 N HA -0.131 4.609 4.740 0.000 0.000 0.191 284 N C 1.716 177.080 175.510 -0.243 0.000 1.085 284 N CA 1.219 54.136 53.050 -0.222 0.000 0.921 284 N CB 0.024 38.451 38.487 -0.101 0.000 0.954 284 N HN 0.520 nan 8.380 nan 0.000 0.448 285 I N 0.077 120.453 120.570 -0.322 0.000 2.628 285 I HA -0.041 4.129 4.170 0.000 0.000 0.255 285 I C 2.210 178.006 176.117 -0.535 0.000 1.119 285 I CA 0.196 61.337 61.300 -0.265 0.000 1.448 285 I CB -0.092 37.851 38.000 -0.096 0.000 1.133 285 I HN -0.023 nan 8.210 nan 0.000 0.438 286 A N 1.125 123.341 122.820 -1.008 0.000 1.902 286 A HA -0.111 4.209 4.320 0.000 0.000 0.217 286 A C 1.938 179.192 177.584 -0.550 0.000 1.181 286 A CA 1.206 52.541 52.037 -1.169 0.000 0.623 286 A CB -0.839 17.304 19.000 -1.429 0.000 0.818 286 A HN 0.412 nan 8.150 nan 0.000 0.443 287 L N 0.149 121.064 121.223 -0.514 0.000 2.747 287 L HA 0.195 4.535 4.340 0.000 0.000 0.248 287 L C 0.293 177.185 176.870 0.036 0.000 1.191 287 L CA -0.371 54.326 54.840 -0.238 0.000 1.003 287 L CB -0.720 41.139 42.059 -0.332 0.000 1.235 287 L HN 0.329 nan 8.230 nan 0.000 0.426 288 L N 1.437 122.691 121.223 0.053 0.000 2.367 288 L HA 0.179 4.519 4.340 0.000 0.000 0.275 288 L C 0.145 177.114 176.870 0.164 0.000 1.129 288 L CA 0.170 55.082 54.840 0.120 0.000 0.839 288 L CB 0.624 42.789 42.059 0.178 0.000 1.133 288 L HN 0.248 nan 8.230 nan 0.000 0.453 289 K N 2.226 122.670 120.400 0.074 0.000 2.238 289 K HA 0.379 4.699 4.320 0.000 0.000 0.239 289 K C -0.961 175.628 176.600 -0.019 0.000 0.987 289 K CA -0.940 55.338 56.287 -0.015 0.000 0.857 289 K CB 1.430 33.862 32.500 -0.114 0.000 1.154 289 K HN 0.567 nan 8.250 nan 0.000 0.439 290 D N -0.718 119.651 120.400 -0.051 0.000 2.511 290 D HA 0.054 4.694 4.640 0.000 0.000 0.276 290 D C 0.435 176.712 176.300 -0.039 0.000 1.220 290 D CA -0.454 53.525 54.000 -0.036 0.000 1.077 290 D CB 0.216 40.991 40.800 -0.041 0.000 1.126 290 D HN 0.274 nan 8.370 nan 0.000 0.583 291 N N -0.630 118.053 118.700 -0.028 0.000 2.550 291 N HA -0.082 4.658 4.740 0.000 0.000 0.186 291 N C 0.591 176.080 175.510 -0.036 0.000 1.110 291 N CA 0.515 53.551 53.050 -0.025 0.000 0.912 291 N CB 0.155 38.633 38.487 -0.014 0.000 0.968 291 N HN 0.399 nan 8.380 nan 0.000 0.448 292 E N -0.592 119.578 120.200 -0.049 0.000 2.431 292 E HA 0.145 4.495 4.350 0.000 0.000 0.200 292 E C 1.173 177.722 176.600 -0.085 0.000 0.995 292 E CA 0.102 56.468 56.400 -0.057 0.000 0.915 292 E CB 0.216 29.886 29.700 -0.051 0.000 0.930 292 E HN 0.352 nan 8.360 nan 0.000 0.496 293 G N 1.492 110.223 108.800 -0.115 0.000 2.159 293 G HA2 -0.214 3.746 3.960 0.000 0.000 0.227 293 G HA3 -0.214 3.746 3.960 0.000 0.000 0.227 293 G C 0.266 174.984 174.900 -0.304 0.000 0.986 293 G CA -0.266 44.724 45.100 -0.182 0.000 0.651 293 G HN 0.002 nan 8.290 nan 0.000 0.523 294 R N -0.340 120.023 120.500 -0.228 0.000 2.531 294 R HA 0.431 4.771 4.340 0.000 0.000 0.273 294 R C -0.277 175.870 176.300 -0.255 0.000 1.070 294 R CA -0.502 55.461 56.100 -0.228 0.000 1.112 294 R CB 0.292 30.532 30.300 -0.099 0.000 1.049 294 R HN 0.296 nan 8.270 nan 0.000 0.508 295 Y N 2.238 122.536 120.300 -0.004 0.000 2.404 295 Y HA 0.029 4.579 4.550 0.000 0.000 0.344 295 Y C 1.879 177.780 175.900 0.002 0.000 0.995 295 Y CA -0.621 57.484 58.100 0.009 0.000 1.201 295 Y CB 0.598 39.069 38.460 0.020 0.000 1.151 295 Y HN 0.360 nan 8.280 nan 0.000 0.517 296 I N 1.903 122.557 120.570 0.141 0.000 2.208 296 I HA -0.318 3.852 4.170 0.000 0.000 0.245 296 I C 1.566 177.607 176.117 -0.127 0.000 1.097 296 I CA 1.808 63.083 61.300 -0.040 0.000 1.363 296 I CB -0.904 37.010 38.000 -0.143 0.000 1.051 296 I HN 0.614 nan 8.210 nan 0.000 0.413 297 F N 0.501 120.430 119.950 -0.034 0.000 2.374 297 F HA 0.334 4.861 4.527 0.000 0.000 0.291 297 F C 1.399 177.178 175.800 -0.034 0.000 1.084 297 F CA 0.552 58.510 58.000 -0.071 0.000 1.413 297 F CB -0.227 38.686 39.000 -0.145 0.000 1.099 297 F HN 0.071 nan 8.300 nan 0.000 0.534 298 G N -0.352 108.562 108.800 0.189 0.000 2.659 298 G HA2 0.450 4.410 3.960 0.000 0.000 0.291 298 G HA3 0.450 4.410 3.960 0.000 0.000 0.291 298 G C -0.474 174.497 174.900 0.118 0.000 1.379 298 G CA -0.408 44.762 45.100 0.116 0.000 1.254 298 G HN 0.316 nan 8.290 nan 0.000 0.590 299 G N 2.193 111.079 108.800 0.144 0.000 2.484 299 G HA2 0.396 4.356 3.960 0.000 0.000 0.235 299 G HA3 0.396 4.356 3.960 0.000 0.000 0.235 299 G C -0.547 174.410 174.900 0.096 0.000 1.282 299 G CA -0.648 44.571 45.100 0.198 0.000 0.857 299 G HN 0.403 nan 8.290 nan 0.000 0.571 300 P HA -0.270 nan 4.420 nan 0.000 0.222 300 P C 1.776 179.043 177.300 -0.055 0.000 1.152 300 P CA 1.285 64.381 63.100 -0.008 0.000 0.838 300 P CB 0.221 31.967 31.700 0.078 0.000 0.771 301 Q N -1.042 118.747 119.800 -0.019 0.000 2.062 301 Q HA -0.047 4.293 4.340 0.000 0.000 0.209 301 Q C 0.871 176.828 176.000 -0.073 0.000 0.996 301 Q CA 1.825 57.606 55.803 -0.035 0.000 0.859 301 Q CB -0.597 28.137 28.738 -0.008 0.000 0.920 301 Q HN 0.314 nan 8.270 nan 0.000 0.415 302 A N -1.854 120.928 122.820 -0.062 0.000 2.605 302 A HA 0.510 4.830 4.320 0.000 0.000 0.294 302 A C -1.280 176.318 177.584 0.024 0.000 1.062 302 A CA -0.816 51.175 52.037 -0.077 0.000 0.682 302 A CB 0.384 19.364 19.000 -0.033 0.000 1.278 302 A HN 0.182 nan 8.150 nan 0.000 0.410 303 F N 1.315 121.203 119.950 -0.103 0.000 2.563 303 F HA 0.234 4.761 4.527 0.000 0.000 0.363 303 F C 1.719 177.464 175.800 -0.092 0.000 1.123 303 F CA 0.589 58.504 58.000 -0.142 0.000 1.307 303 F CB 1.105 40.024 39.000 -0.134 0.000 1.115 303 F HN 0.672 nan 8.300 nan 0.000 0.592 304 T N 2.694 117.289 114.554 0.067 0.000 2.899 304 T HA 0.150 4.500 4.350 0.000 0.000 0.295 304 T C 0.179 174.927 174.700 0.080 0.000 1.033 304 T CA -0.950 61.188 62.100 0.065 0.000 1.084 304 T CB 0.505 69.424 68.868 0.085 0.000 0.979 304 T HN 0.678 nan 8.240 nan 0.000 0.532 305 S N 3.774 119.550 115.700 0.126 0.000 2.580 305 S HA 0.112 4.582 4.470 0.000 0.000 0.266 305 S C 0.561 175.303 174.600 0.236 0.000 1.354 305 S CA -0.727 57.562 58.200 0.148 0.000 1.008 305 S CB 0.154 63.424 63.200 0.117 0.000 0.898 305 S HN 0.767 nan 8.310 nan 0.000 0.555 306 N N 1.025 119.859 118.700 0.223 0.000 3.210 306 N HA 0.255 4.995 4.740 0.000 0.000 0.314 306 N C -0.884 174.661 175.510 0.057 0.000 1.291 306 N CA 0.307 53.493 53.050 0.225 0.000 1.202 306 N CB -0.619 37.918 38.487 0.083 0.000 1.475 306 N HN 0.553 nan 8.380 nan 0.000 0.554 307 I N 1.086 121.745 120.570 0.148 0.000 2.500 307 I HA 0.291 4.460 4.170 0.000 0.000 0.286 307 I C -0.634 175.578 176.117 0.159 0.000 1.063 307 I CA -0.343 61.012 61.300 0.092 0.000 1.062 307 I CB 2.029 40.086 38.000 0.096 0.000 1.223 307 I HN -0.033 nan 8.210 nan 0.000 0.435 308 M N 5.969 125.629 119.600 0.100 0.000 2.465 308 M HA 0.336 4.816 4.480 0.000 0.000 0.316 308 M C -0.960 175.433 176.300 0.155 0.000 1.121 308 M CA -0.104 55.267 55.300 0.118 0.000 0.934 308 M CB 1.621 34.300 32.600 0.132 0.000 1.692 308 M HN 0.659 nan 8.290 nan 0.000 0.444 309 W N 4.162 125.551 121.300 0.149 0.000 6.349 309 W HA -0.247 4.413 4.660 0.000 0.000 0.388 309 W C 1.080 177.645 176.519 0.076 0.000 1.429 309 W CA 0.717 58.116 57.345 0.090 0.000 1.047 309 W CB -2.005 27.505 29.460 0.083 0.000 2.567 309 W HN 1.148 nan 8.180 nan 0.000 1.594 310 G N -1.776 107.172 108.800 0.247 0.000 2.234 310 G HA2 -0.337 3.623 3.960 0.000 0.000 0.260 310 G HA3 -0.337 3.623 3.960 0.000 0.000 0.260 310 G C 0.176 175.161 174.900 0.141 0.000 0.987 310 G CA 0.321 45.526 45.100 0.175 0.000 0.625 310 G HN 0.348 nan 8.290 nan 0.000 0.532 311 L N 0.801 122.118 121.223 0.156 0.000 2.334 311 L HA 0.583 4.923 4.340 0.000 0.000 0.270 311 L C -2.154 174.753 176.870 0.063 0.000 1.018 311 L CA -2.493 52.415 54.840 0.114 0.000 0.811 311 L CB 1.665 43.807 42.059 0.138 0.000 1.271 311 L HN -0.134 nan 8.230 nan 0.000 0.443 312 P HA 0.203 nan 4.420 nan 0.000 0.276 312 P C -1.159 176.083 177.300 -0.097 0.000 1.252 312 P CA -0.356 62.730 63.100 -0.024 0.000 0.802 312 P CB 1.042 32.734 31.700 -0.014 0.000 1.035 313 V N 2.120 121.909 119.914 -0.207 0.000 2.448 313 V HA 0.261 4.381 4.120 0.000 0.000 0.295 313 V C -0.147 175.744 176.094 -0.338 0.000 1.025 313 V CA -0.618 61.452 62.300 -0.384 0.000 0.859 313 V CB 2.025 33.330 31.823 -0.864 0.000 0.988 313 V HN 0.195 nan 8.190 nan 0.000 0.431 314 V N 8.031 127.781 119.914 -0.274 0.000 2.328 314 V HA 0.402 4.522 4.120 0.000 0.000 0.278 314 V C -2.383 173.586 176.094 -0.208 0.000 1.021 314 V CA -1.714 60.457 62.300 -0.215 0.000 0.838 314 V CB 2.056 33.764 31.823 -0.192 0.000 0.999 314 V HN 0.777 nan 8.190 nan 0.000 0.447 315 P HA 0.395 nan 4.420 nan 0.000 0.270 315 P C -0.586 176.679 177.300 -0.057 0.000 1.551 315 P CA -0.226 62.811 63.100 -0.105 0.000 1.049 315 P CB 0.718 32.391 31.700 -0.046 0.000 1.397 316 T N 2.874 117.395 114.554 -0.056 0.000 2.824 316 T HA 0.227 4.577 4.350 0.000 0.000 0.282 316 T C 1.196 175.879 174.700 -0.027 0.000 0.993 316 T CA -0.656 61.418 62.100 -0.043 0.000 0.967 316 T CB 1.644 70.475 68.868 -0.061 0.000 0.960 316 T HN 0.176 nan 8.240 nan 0.000 0.441 317 K N 1.628 122.016 120.400 -0.019 0.000 2.360 317 K HA -0.090 4.230 4.320 0.000 0.000 0.201 317 K C 2.303 178.891 176.600 -0.019 0.000 1.046 317 K CA 0.928 57.206 56.287 -0.014 0.000 0.940 317 K CB -0.106 32.388 32.500 -0.010 0.000 0.748 317 K HN 0.638 nan 8.250 nan 0.000 0.465 318 A N 1.360 124.163 122.820 -0.029 0.000 1.908 318 A HA -0.192 4.128 4.320 0.000 0.000 0.218 318 A C 1.396 178.968 177.584 -0.020 0.000 1.181 318 A CA 0.992 53.010 52.037 -0.032 0.000 0.627 318 A CB -0.314 18.658 19.000 -0.045 0.000 0.818 318 A HN 0.251 nan 8.150 nan 0.000 0.445 319 Q N 0.615 120.405 119.800 -0.016 0.000 2.263 319 Q HA 0.471 4.811 4.340 0.000 0.000 0.270 319 Q C -0.018 175.991 176.000 0.014 0.000 1.104 319 Q CA 0.464 56.269 55.803 0.003 0.000 0.909 319 Q CB 0.069 28.814 28.738 0.011 0.000 1.214 319 Q HN 0.520 nan 8.270 nan 0.000 0.400 320 A N 4.017 126.848 122.820 0.019 0.000 2.565 320 A HA 0.413 4.733 4.320 0.000 0.000 0.237 320 A C 0.198 177.802 177.584 0.032 0.000 1.053 320 A CA 0.293 52.343 52.037 0.022 0.000 0.755 320 A CB -0.203 18.812 19.000 0.025 0.000 0.980 320 A HN 0.998 nan 8.150 nan 0.000 0.506 321 A N 1.849 124.679 122.820 0.018 0.000 2.565 321 A HA 0.466 4.786 4.320 0.000 0.000 0.237 321 A C 1.742 179.343 177.584 0.029 0.000 1.053 321 A CA 0.931 52.972 52.037 0.007 0.000 0.755 321 A CB -0.649 18.348 19.000 -0.006 0.000 0.980 321 A HN 2.802 nan 8.150 nan 0.000 0.506 322 G N 1.654 110.462 108.800 0.014 0.000 2.199 322 G HA2 -0.187 3.773 3.960 0.000 0.000 0.254 322 G HA3 -0.187 3.773 3.960 0.000 0.000 0.254 322 G C 0.397 175.455 174.900 0.263 0.000 0.982 322 G CA 0.601 45.753 45.100 0.088 0.000 0.632 322 G HN 1.294 nan 8.290 nan 0.000 0.529 323 T N 1.084 115.773 114.554 0.226 0.000 2.855 323 T HA 0.663 5.013 4.350 0.000 0.000 0.281 323 T C -0.608 174.320 174.700 0.380 0.000 1.007 323 T CA 0.154 62.416 62.100 0.270 0.000 1.009 323 T CB 1.501 70.440 68.868 0.118 0.000 0.983 323 T HN 1.028 nan 8.240 nan 0.000 0.455 324 F N -0.392 119.675 119.950 0.195 0.000 2.569 324 F HA 0.790 5.317 4.527 0.000 0.000 0.312 324 F C -0.714 175.149 175.800 0.104 0.000 1.109 324 F CA -0.896 57.214 58.000 0.183 0.000 0.919 324 F CB 1.248 40.438 39.000 0.317 0.000 1.211 324 F HN 0.333 nan 8.300 nan 0.000 0.446 325 T N 3.726 118.354 114.554 0.123 0.000 2.812 325 T HA 0.688 5.038 4.350 0.000 0.000 0.282 325 T C -1.163 173.689 174.700 0.254 0.000 0.990 325 T CA -0.604 61.541 62.100 0.074 0.000 0.960 325 T CB 1.661 70.603 68.868 0.124 0.000 0.948 325 T HN 0.612 nan 8.240 nan 0.000 0.438 326 V N 2.212 122.239 119.914 0.188 0.000 2.709 326 V HA 0.984 5.104 4.120 0.000 0.000 0.308 326 V C 0.344 176.417 176.094 -0.034 0.000 1.062 326 V CA -0.361 62.068 62.300 0.215 0.000 0.901 326 V CB 1.908 33.859 31.823 0.214 0.000 1.003 326 V HN 1.145 nan 8.190 nan 0.000 0.425 327 G N 2.232 110.870 108.800 -0.271 0.000 2.430 327 G HA2 0.523 4.483 3.960 0.000 0.000 0.300 327 G HA3 0.523 4.483 3.960 0.000 0.000 0.300 327 G C -0.295 174.187 174.900 -0.696 0.000 1.330 327 G CA 0.038 44.745 45.100 -0.656 0.000 0.813 327 G HN 1.033 nan 8.290 nan 0.000 0.487 328 G N -0.230 108.233 108.800 -0.562 0.000 4.464 328 G HA2 0.467 4.427 3.960 0.000 0.000 0.297 328 G HA3 0.467 4.427 3.960 0.000 0.000 0.297 328 G C 0.889 175.618 174.900 -0.286 0.000 1.342 328 G CA -0.264 44.669 45.100 -0.278 0.000 1.335 328 G HN 0.384 nan 8.290 nan 0.000 0.609 329 F N 1.682 121.602 119.950 -0.050 0.000 2.053 329 F HA -0.340 4.187 4.527 0.000 0.000 0.295 329 F C 2.700 178.443 175.800 -0.094 0.000 1.102 329 F CA 1.714 59.672 58.000 -0.070 0.000 1.225 329 F CB -0.232 38.736 39.000 -0.053 0.000 0.961 329 F HN 0.460 nan 8.300 nan 0.000 0.495 330 D N 1.282 121.755 120.400 0.121 0.000 2.369 330 D HA -0.267 4.373 4.640 0.000 0.000 0.213 330 D C 0.877 177.156 176.300 -0.036 0.000 0.982 330 D CA 1.900 55.918 54.000 0.031 0.000 0.931 330 D CB -0.673 40.152 40.800 0.042 0.000 0.889 330 D HN 0.625 nan 8.370 nan 0.000 0.487 331 M N -4.563 114.988 119.600 -0.081 0.000 5.337 331 M HA 0.649 5.129 4.480 0.000 0.000 0.630 331 M C -0.197 175.968 176.300 -0.224 0.000 2.346 331 M CA -0.427 54.798 55.300 -0.124 0.000 0.364 331 M CB 1.173 33.745 32.600 -0.046 0.000 1.453 331 M HN -0.112 nan 8.290 nan 0.000 0.676 332 A N -0.293 122.378 122.820 -0.248 0.000 2.048 332 A HA 0.718 5.038 4.320 0.000 0.000 0.197 332 A C 0.545 177.968 177.584 -0.268 0.000 1.486 332 A CA 0.302 52.181 52.037 -0.264 0.000 1.029 332 A CB 0.604 19.444 19.000 -0.267 0.000 1.101 332 A HN 0.463 nan 8.150 nan 0.000 0.470 333 S N -0.955 114.558 115.700 -0.310 0.000 2.627 333 S HA 0.682 5.152 4.470 0.000 0.000 0.283 333 S C -0.957 173.332 174.600 -0.518 0.000 1.127 333 S CA -0.565 57.378 58.200 -0.429 0.000 0.863 333 S CB 1.878 64.969 63.200 -0.182 0.000 1.121 333 S HN 0.472 nan 8.310 nan 0.000 0.479 334 Q N 0.978 120.449 119.800 -0.548 0.000 2.309 334 Q HA 0.583 4.923 4.340 0.000 0.000 0.273 334 Q C -2.076 173.727 176.000 -0.327 0.000 1.040 334 Q CA -0.559 54.970 55.803 -0.458 0.000 0.834 334 Q CB 1.729 30.149 28.738 -0.531 0.000 1.345 334 Q HN 0.513 nan 8.270 nan 0.000 0.414 335 V N 3.097 122.804 119.914 -0.345 0.000 2.439 335 V HA 0.400 4.520 4.120 0.000 0.000 0.282 335 V C -1.040 174.872 176.094 -0.303 0.000 1.039 335 V CA -0.240 61.937 62.300 -0.204 0.000 0.913 335 V CB 0.672 32.407 31.823 -0.147 0.000 0.983 335 V HN 0.670 nan 8.190 nan 0.000 0.460 336 W N 2.731 124.014 121.300 -0.028 0.000 2.361 336 W HA 0.471 5.131 4.660 0.000 0.000 0.314 336 W C -0.107 176.411 176.519 -0.001 0.000 1.041 336 W CA -0.603 56.742 57.345 -0.000 0.000 1.241 336 W CB 0.999 30.475 29.460 0.026 0.000 1.279 336 W HN 0.464 nan 8.180 nan 0.000 0.436 337 D N 2.539 123.038 120.400 0.164 0.000 2.277 337 D HA 0.120 4.760 4.640 0.000 0.000 0.249 337 D C 1.108 177.485 176.300 0.129 0.000 1.134 337 D CA -0.218 53.845 54.000 0.104 0.000 0.863 337 D CB 2.028 42.854 40.800 0.044 0.000 1.143 337 D HN 0.305 nan 8.370 nan 0.000 0.458 338 R N 2.565 123.124 120.500 0.098 0.000 2.142 338 R HA 0.225 4.565 4.340 0.000 0.000 0.204 338 R C 0.081 176.416 176.300 0.058 0.000 1.059 338 R CA 0.653 56.802 56.100 0.082 0.000 1.055 338 R CB 0.398 30.737 30.300 0.065 0.000 0.976 338 R HN 0.467 nan 8.270 nan 0.000 0.483 339 M N 1.678 121.307 119.600 0.048 0.000 2.165 339 M HA 0.303 4.783 4.480 0.000 0.000 0.283 339 M C -1.593 174.726 176.300 0.033 0.000 0.978 339 M CA -0.771 54.552 55.300 0.038 0.000 0.948 339 M CB 1.697 34.318 32.600 0.034 0.000 1.599 339 M HN 0.030 nan 8.290 nan 0.000 0.450 340 D N 3.243 123.660 120.400 0.029 0.000 2.449 340 D HA 0.141 4.781 4.640 0.000 0.000 0.236 340 D C 0.156 176.471 176.300 0.025 0.000 1.149 340 D CA 0.441 54.455 54.000 0.023 0.000 0.878 340 D CB 0.977 41.789 40.800 0.020 0.000 1.198 340 D HN 0.762 nan 8.370 nan 0.000 0.446 341 A N 2.519 125.353 122.820 0.022 0.000 2.548 341 A HA 0.318 4.638 4.320 0.000 0.000 0.247 341 A C 0.340 177.945 177.584 0.036 0.000 1.067 341 A CA 0.371 52.425 52.037 0.029 0.000 0.757 341 A CB 0.050 19.065 19.000 0.024 0.000 0.996 341 A HN 0.474 nan 8.150 nan 0.000 0.504 342 T N 1.035 115.616 114.554 0.045 0.000 2.883 342 T HA 0.604 4.954 4.350 0.000 0.000 0.296 342 T C -0.829 173.905 174.700 0.056 0.000 1.117 342 T CA -0.531 61.596 62.100 0.044 0.000 1.006 342 T CB 1.756 70.646 68.868 0.037 0.000 1.191 342 T HN 0.580 nan 8.240 nan 0.000 0.508 343 V N 1.601 121.545 119.914 0.049 0.000 2.531 343 V HA 0.548 4.668 4.120 0.000 0.000 0.301 343 V C -0.492 175.628 176.094 0.043 0.000 1.034 343 V CA -0.740 61.592 62.300 0.054 0.000 0.865 343 V CB 1.763 33.617 31.823 0.051 0.000 0.995 343 V HN 0.865 nan 8.190 nan 0.000 0.424 344 E N 2.507 122.734 120.200 0.045 0.000 2.359 344 E HA 0.822 5.172 4.350 0.000 0.000 0.266 344 E C -1.658 174.963 176.600 0.035 0.000 0.920 344 E CA -0.843 55.577 56.400 0.033 0.000 0.788 344 E CB 2.997 32.712 29.700 0.025 0.000 1.279 344 E HN 0.424 nan 8.360 nan 0.000 0.438 345 V N 0.900 120.830 119.914 0.026 0.000 2.709 345 V HA 0.464 4.584 4.120 0.000 0.000 0.308 345 V C -0.673 175.430 176.094 0.015 0.000 1.062 345 V CA -0.758 61.559 62.300 0.028 0.000 0.901 345 V CB 1.852 33.694 31.823 0.032 0.000 1.003 345 V HN 0.597 nan 8.190 nan 0.000 0.425 346 S N 3.153 118.859 115.700 0.010 0.000 2.500 346 S HA 0.561 5.031 4.470 0.000 0.000 0.301 346 S C 0.506 175.114 174.600 0.013 0.000 1.092 346 S CA -0.707 57.492 58.200 -0.003 0.000 1.030 346 S CB 1.733 64.915 63.200 -0.029 0.000 1.031 346 S HN 0.726 nan 8.310 nan 0.000 0.483 347 R N 2.283 122.793 120.500 0.016 0.000 2.206 347 R HA 0.196 4.536 4.340 0.000 0.000 0.198 347 R C 0.759 177.100 176.300 0.068 0.000 0.986 347 R CA 0.453 56.585 56.100 0.054 0.000 1.029 347 R CB 0.210 30.549 30.300 0.065 0.000 0.966 347 R HN 0.677 nan 8.270 nan 0.000 0.487 348 E N 1.010 121.211 120.200 0.002 0.000 2.481 348 E HA -0.001 4.349 4.350 0.000 0.000 0.198 348 E C -0.360 176.231 176.600 -0.015 0.000 1.027 348 E CA -0.289 56.099 56.400 -0.021 0.000 0.900 348 E CB 0.232 29.857 29.700 -0.125 0.000 0.993 348 E HN 0.141 nan 8.360 nan 0.000 0.482 349 D N 1.310 121.695 120.400 -0.025 0.000 2.429 349 D HA -0.086 4.554 4.640 0.000 0.000 0.233 349 D C 0.796 177.070 176.300 -0.043 0.000 1.202 349 D CA 0.443 54.409 54.000 -0.058 0.000 0.879 349 D CB 0.657 41.398 40.800 -0.099 0.000 1.212 349 D HN -0.067 nan 8.370 nan 0.000 0.465 350 R N 0.433 120.893 120.500 -0.066 0.000 3.298 350 R HA -0.293 4.047 4.340 0.000 0.000 0.647 350 R C 0.491 176.790 176.300 -0.002 0.000 0.241 350 R CA 2.384 58.457 56.100 -0.045 0.000 1.985 350 R CB -1.015 29.246 30.300 -0.065 0.000 0.762 350 R HN 0.812 nan 8.270 nan 0.000 0.655 351 D N 0.226 120.632 120.400 0.011 0.000 2.561 351 D HA 0.075 4.715 4.640 0.000 0.000 0.232 351 D C 0.242 176.575 176.300 0.055 0.000 1.198 351 D CA -0.059 53.963 54.000 0.038 0.000 0.826 351 D CB -0.202 40.615 40.800 0.028 0.000 0.992 351 D HN 0.229 nan 8.370 nan 0.000 0.490 352 N N 0.409 119.149 118.700 0.066 0.000 2.080 352 N HA -0.100 4.640 4.740 0.000 0.000 0.189 352 N C 1.092 176.680 175.510 0.129 0.000 1.036 352 N CA 0.615 53.714 53.050 0.081 0.000 0.846 352 N CB -0.619 37.912 38.487 0.073 0.000 1.015 352 N HN 0.198 nan 8.380 nan 0.000 0.423 353 F N 1.617 121.562 119.950 -0.007 0.000 2.111 353 F HA -0.169 4.358 4.527 0.000 0.000 0.300 353 F C 1.597 177.396 175.800 -0.001 0.000 1.088 353 F CA 1.073 59.070 58.000 -0.004 0.000 1.243 353 F CB -0.294 38.702 39.000 -0.007 0.000 0.996 353 F HN -0.150 nan 8.300 nan 0.000 0.483 354 V N -0.597 119.318 119.914 0.002 0.000 3.646 354 V HA -0.020 4.100 4.120 0.000 0.000 0.277 354 V C 1.309 177.359 176.094 -0.074 0.000 1.274 354 V CA 0.874 63.115 62.300 -0.099 0.000 1.164 354 V CB -0.686 31.133 31.823 -0.007 0.000 0.926 354 V HN 0.254 nan 8.190 nan 0.000 0.442 355 K N -0.161 120.210 120.400 -0.047 0.000 2.517 355 K HA 0.264 4.584 4.320 0.000 0.000 0.210 355 K C -0.127 176.456 176.600 -0.029 0.000 1.166 355 K CA -0.245 56.025 56.287 -0.028 0.000 1.030 355 K CB 0.556 33.058 32.500 0.004 0.000 0.974 355 K HN 0.334 nan 8.250 nan 0.000 0.585 356 N N 1.807 120.478 118.700 -0.050 0.000 2.681 356 N HA -0.176 4.564 4.740 0.000 0.000 0.259 356 N C -0.860 174.654 175.510 0.008 0.000 1.066 356 N CA 1.002 54.032 53.050 -0.034 0.000 0.717 356 N CB -0.492 37.967 38.487 -0.046 0.000 0.885 356 N HN 0.193 nan 8.380 nan 0.000 0.547 357 M N 0.506 120.125 119.600 0.033 0.000 2.619 357 M HA 0.523 5.003 4.480 0.000 0.000 0.297 357 M C -0.257 176.081 176.300 0.062 0.000 1.229 357 M CA -0.663 54.666 55.300 0.048 0.000 0.860 357 M CB 2.037 34.668 32.600 0.053 0.000 1.741 357 M HN 0.032 nan 8.290 nan 0.000 0.462 358 L N 0.375 121.638 121.223 0.065 0.000 2.333 358 L HA 0.757 5.097 4.340 0.000 0.000 0.263 358 L C -0.288 176.630 176.870 0.081 0.000 1.014 358 L CA -0.133 54.746 54.840 0.066 0.000 0.820 358 L CB 2.416 44.511 42.059 0.061 0.000 1.352 358 L HN 0.682 nan 8.230 nan 0.000 0.421 359 T N 2.755 117.351 114.554 0.070 0.000 2.881 359 T HA 0.620 4.970 4.350 0.000 0.000 0.291 359 T C -0.501 174.257 174.700 0.097 0.000 0.990 359 T CA -0.191 61.967 62.100 0.098 0.000 0.976 359 T CB 0.859 69.728 68.868 0.002 0.000 0.970 359 T HN 0.247 nan 8.240 nan 0.000 0.438 360 I N 4.123 124.780 120.570 0.145 0.000 2.330 360 I HA 0.413 4.583 4.170 0.000 0.000 0.289 360 I C -0.813 175.395 176.117 0.150 0.000 1.001 360 I CA -0.891 60.474 61.300 0.110 0.000 1.193 360 I CB 1.409 39.455 38.000 0.077 0.000 1.345 360 I HN 0.315 nan 8.210 nan 0.000 0.461 361 L N 7.968 129.264 121.223 0.122 0.000 2.329 361 L HA 0.591 4.931 4.340 0.000 0.000 0.279 361 L C -1.031 175.917 176.870 0.129 0.000 1.014 361 L CA -0.169 54.764 54.840 0.156 0.000 0.814 361 L CB 1.641 43.766 42.059 0.110 0.000 1.257 361 L HN 0.720 nan 8.230 nan 0.000 0.424 362 C N 5.968 125.376 119.300 0.180 0.000 2.442 362 C HA 0.759 5.219 4.460 0.000 0.000 0.335 362 C C -0.589 174.525 174.990 0.205 0.000 1.134 362 C CA -0.255 58.874 59.018 0.184 0.000 1.344 362 C CB 0.153 28.026 27.740 0.222 0.000 1.956 362 C HN 1.001 nan 8.230 nan 0.000 0.438 363 E N 3.883 124.158 120.200 0.124 0.000 2.393 363 E HA 0.785 5.135 4.350 0.000 0.000 0.265 363 E C -1.347 175.286 176.600 0.055 0.000 0.941 363 E CA -0.678 55.776 56.400 0.091 0.000 0.801 363 E CB 2.304 32.053 29.700 0.082 0.000 1.313 363 E HN 0.691 nan 8.360 nan 0.000 0.435 364 E N 0.372 120.594 120.200 0.037 0.000 2.375 364 E HA 0.307 4.657 4.350 0.000 0.000 0.280 364 E C -1.511 175.104 176.600 0.025 0.000 0.972 364 E CA -0.748 55.667 56.400 0.026 0.000 0.782 364 E CB 2.021 31.727 29.700 0.010 0.000 1.229 364 E HN 0.505 nan 8.360 nan 0.000 0.439 365 R N 3.421 123.939 120.500 0.030 0.000 2.388 365 R HA 0.492 4.832 4.340 0.000 0.000 0.314 365 R C -0.589 175.739 176.300 0.045 0.000 0.959 365 R CA -0.454 55.667 56.100 0.035 0.000 0.851 365 R CB 1.075 31.398 30.300 0.037 0.000 1.168 365 R HN 0.377 nan 8.270 nan 0.000 0.472 366 L N 1.161 122.411 121.223 0.045 0.000 2.271 366 L HA 0.910 5.250 4.340 0.000 0.000 0.265 366 L C -0.428 176.490 176.870 0.079 0.000 1.013 366 L CA -1.096 53.780 54.840 0.060 0.000 0.820 366 L CB 2.076 44.157 42.059 0.036 0.000 1.352 366 L HN 0.661 nan 8.230 nan 0.000 0.443 367 A N 1.620 124.507 122.820 0.111 0.000 2.500 367 A HA 0.599 4.919 4.320 0.000 0.000 0.291 367 A C -1.973 175.705 177.584 0.157 0.000 1.048 367 A CA -0.326 51.790 52.037 0.131 0.000 0.791 367 A CB 1.349 20.440 19.000 0.153 0.000 1.309 367 A HN 0.389 nan 8.150 nan 0.000 0.397 368 L N 2.629 123.908 121.223 0.094 0.000 2.298 368 L HA 0.808 5.148 4.340 0.000 0.000 0.284 368 L C 0.315 177.162 176.870 -0.038 0.000 1.013 368 L CA -0.151 54.690 54.840 0.002 0.000 0.824 368 L CB 1.121 43.151 42.059 -0.049 0.000 1.221 368 L HN 1.026 nan 8.230 nan 0.000 0.418 369 A N 4.336 127.153 122.820 -0.004 0.000 2.301 369 A HA 0.609 4.929 4.320 0.000 0.000 0.312 369 A C -0.808 176.613 177.584 -0.271 0.000 1.182 369 A CA -0.406 51.707 52.037 0.127 0.000 0.826 369 A CB 0.256 19.573 19.000 0.528 0.000 1.134 369 A HN 0.749 nan 8.150 nan 0.000 0.501 370 H N 3.017 122.226 119.070 0.230 0.000 2.887 370 H HA 0.224 4.780 4.556 0.000 0.000 0.300 370 H C -0.150 175.279 175.328 0.169 0.000 1.038 370 H CA -0.119 55.983 56.048 0.090 0.000 1.352 370 H CB 0.520 30.341 29.762 0.099 0.000 1.473 370 H HN 0.871 nan 8.280 nan 0.000 0.503 371 Y N 1.531 121.752 120.300 -0.132 0.000 2.138 371 Y HA 0.061 4.611 4.550 0.000 0.000 0.286 371 Y C 0.919 176.741 175.900 -0.130 0.000 1.115 371 Y CA 0.189 58.128 58.100 -0.268 0.000 1.105 371 Y CB 0.517 38.803 38.460 -0.291 0.000 1.004 371 Y HN 0.043 nan 8.280 nan 0.000 0.494 372 R N 0.992 121.503 120.500 0.019 0.000 2.312 372 R HA 0.203 4.543 4.340 0.000 0.000 0.310 372 R C -2.514 173.728 176.300 -0.098 0.000 1.064 372 R CA -1.588 54.462 56.100 -0.084 0.000 0.983 372 R CB 1.010 31.147 30.300 -0.273 0.000 1.139 372 R HN 0.110 nan 8.270 nan 0.000 0.536 373 P HA -0.047 nan 4.420 nan 0.000 0.220 373 P C 0.769 178.013 177.300 -0.094 0.000 1.152 373 P CA 0.954 64.011 63.100 -0.071 0.000 0.812 373 P CB 0.354 32.028 31.700 -0.043 0.000 0.792 374 T N -0.999 113.508 114.554 -0.077 0.000 3.077 374 T HA -0.021 4.329 4.350 0.000 0.000 0.269 374 T C 1.502 176.145 174.700 -0.095 0.000 1.146 374 T CA 1.203 63.263 62.100 -0.067 0.000 1.091 374 T CB -0.557 68.295 68.868 -0.027 0.000 0.892 374 T HN 0.081 nan 8.240 nan 0.000 0.533 375 A N 0.634 123.359 122.820 -0.159 0.000 2.460 375 A HA 0.555 4.875 4.320 0.000 0.000 0.258 375 A C 0.468 177.893 177.584 -0.265 0.000 1.300 375 A CA -0.290 51.621 52.037 -0.210 0.000 0.913 375 A CB 0.058 18.853 19.000 -0.341 0.000 1.031 375 A HN 0.496 nan 8.150 nan 0.000 0.512 376 I N 0.276 120.716 120.570 -0.217 0.000 2.619 376 I HA 0.468 4.638 4.170 0.000 0.000 0.292 376 I C -1.293 174.738 176.117 -0.143 0.000 1.100 376 I CA -0.687 60.467 61.300 -0.242 0.000 1.043 376 I CB 2.360 40.227 38.000 -0.223 0.000 1.239 376 I HN 0.011 nan 8.210 nan 0.000 0.420 377 I N 4.926 125.427 120.570 -0.116 0.000 2.533 377 I HA 0.438 4.608 4.170 0.000 0.000 0.290 377 I C -0.650 175.362 176.117 -0.175 0.000 1.056 377 I CA -0.683 60.563 61.300 -0.090 0.000 1.057 377 I CB 2.323 40.315 38.000 -0.013 0.000 1.240 377 I HN 0.452 nan 8.210 nan 0.000 0.423 378 K N 3.836 124.110 120.400 -0.209 0.000 2.259 378 K HA 0.857 5.177 4.320 0.000 0.000 0.252 378 K C -0.654 175.674 176.600 -0.454 0.000 0.936 378 K CA -0.445 55.636 56.287 -0.344 0.000 0.810 378 K CB 2.329 34.723 32.500 -0.176 0.000 1.143 378 K HN 0.893 nan 8.250 nan 0.000 0.427 379 G N 0.702 108.977 108.800 -0.875 0.000 2.687 379 G HA2 0.488 4.448 3.960 0.000 0.000 0.291 379 G HA3 0.488 4.448 3.960 0.000 0.000 0.291 379 G C -1.509 173.369 174.900 -0.037 0.000 1.420 379 G CA -0.475 44.296 45.100 -0.549 0.000 0.796 379 G HN 0.445 nan 8.290 nan 0.000 0.485 380 T N 0.517 115.237 114.554 0.277 0.000 2.881 380 T HA 0.496 4.846 4.350 0.000 0.000 0.290 380 T C -1.165 173.703 174.700 0.280 0.000 1.000 380 T CA -0.204 62.101 62.100 0.342 0.000 0.978 380 T CB 1.122 70.117 68.868 0.211 0.000 0.997 380 T HN 0.272 nan 8.240 nan 0.000 0.443 381 F N 1.914 121.960 119.950 0.160 0.000 2.472 381 F HA 0.312 4.839 4.527 0.000 0.000 0.364 381 F C 1.253 177.097 175.800 0.073 0.000 1.090 381 F CA -0.489 57.546 58.000 0.057 0.000 1.188 381 F CB 0.723 39.727 39.000 0.007 0.000 1.105 381 F HN 0.373 nan 8.300 nan 0.000 0.536 382 S N 2.176 117.997 115.700 0.202 0.000 2.790 382 S HA 0.176 4.646 4.470 0.000 0.000 0.202 382 S C 0.081 174.759 174.600 0.129 0.000 1.383 382 S CA -0.466 57.824 58.200 0.150 0.000 1.026 382 S CB -0.007 63.263 63.200 0.117 0.000 1.253 382 S HN 0.499 nan 8.310 nan 0.000 0.489 383 S N 2.587 118.366 115.700 0.132 0.000 3.315 383 S HA 0.657 5.127 4.470 0.000 0.000 0.195 383 S C 0.557 175.200 174.600 0.071 0.000 1.394 383 S CA -0.577 57.682 58.200 0.099 0.000 0.983 383 S CB 0.446 63.705 63.200 0.098 0.000 1.370 383 S HN 0.830 nan 8.310 nan 0.000 0.491 384 G N 0.000 108.839 108.800 0.065 0.000 5.446 384 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 384 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 384 G CA 0.000 nan 45.100 nan 0.000 0.502 384 G HN 0.000 nan 8.290 nan 0.000 0.925