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 2fsy_1_C 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 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 -0.001 0.000 1.107 104 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 105 L N 3.979 125.201 121.223 -0.002 0.000 2.475 105 L HA 0.689 5.029 4.340 0.000 0.000 0.253 105 L C 0.692 177.561 176.870 -0.002 0.000 1.137 105 L CA 0.336 55.175 54.840 -0.002 0.000 1.058 105 L CB -0.169 41.889 42.059 -0.002 0.000 1.382 105 L HN 0.702 nan 8.230 nan 0.000 0.416 106 G N 0.080 108.879 108.800 -0.002 0.000 2.531 106 G HA2 0.246 4.206 3.960 0.000 0.000 0.281 106 G HA3 0.246 4.206 3.960 0.000 0.000 0.281 106 G C 0.209 175.108 174.900 -0.002 0.000 1.382 106 G CA 0.005 45.103 45.100 -0.002 0.000 1.045 106 G HN 0.324 nan 8.290 nan 0.000 0.533 107 S N -0.573 115.125 115.700 -0.002 0.000 2.614 107 S HA 0.158 4.628 4.470 0.000 0.000 0.230 107 S C 0.357 174.955 174.600 -0.003 0.000 0.952 107 S CA -0.408 57.790 58.200 -0.003 0.000 0.949 107 S CB -0.633 62.565 63.200 -0.003 0.000 0.786 107 S HN 0.468 nan 8.310 nan 0.000 0.478 108 D N 1.211 121.610 120.400 -0.003 0.000 2.362 108 D HA 0.149 4.789 4.640 0.000 0.000 0.238 108 D C 1.399 177.697 176.300 -0.003 0.000 1.212 108 D CA 0.529 54.528 54.000 -0.003 0.000 0.902 108 D CB 1.025 41.823 40.800 -0.002 0.000 1.180 108 D HN 0.328 nan 8.370 nan 0.000 0.445 109 A N 1.598 124.417 122.820 -0.003 0.000 1.898 109 A HA -0.199 4.121 4.320 0.000 0.000 0.216 109 A C 1.429 179.011 177.584 -0.003 0.000 1.181 109 A CA 1.757 53.792 52.037 -0.003 0.000 0.620 109 A CB -0.280 18.718 19.000 -0.003 0.000 0.819 109 A HN 0.649 nan 8.150 nan 0.000 0.442 110 D N -0.813 119.585 120.400 -0.002 0.000 2.363 110 D HA 0.075 4.715 4.640 0.000 0.000 0.226 110 D C 1.009 177.308 176.300 -0.002 0.000 1.020 110 D CA 0.987 54.986 54.000 -0.002 0.000 0.892 110 D CB -0.156 40.642 40.800 -0.002 0.000 0.900 110 D HN 0.294 nan 8.370 nan 0.000 0.531 111 S N -0.888 114.811 115.700 -0.002 0.000 3.124 111 S HA 0.636 5.106 4.470 0.000 0.000 0.234 111 S C 0.791 175.390 174.600 -0.002 0.000 1.045 111 S CA 0.031 58.230 58.200 -0.002 0.000 1.200 111 S CB 0.536 63.735 63.200 -0.002 0.000 1.186 111 S HN 0.102 nan 8.310 nan 0.000 0.617 112 A N 0.067 122.886 122.820 -0.002 0.000 2.327 112 A HA 0.371 4.691 4.320 0.000 0.000 0.228 112 A C 1.225 178.807 177.584 -0.003 0.000 1.275 112 A CA 0.500 52.535 52.037 -0.002 0.000 0.875 112 A CB -1.165 17.833 19.000 -0.002 0.000 0.925 112 A HN 0.773 nan 8.150 nan 0.000 0.493 113 G N -1.002 107.796 108.800 -0.003 0.000 3.279 113 G HA2 0.207 4.167 3.960 0.000 0.000 0.230 113 G HA3 0.207 4.167 3.960 0.000 0.000 0.230 113 G C 0.849 175.747 174.900 -0.003 0.000 1.230 113 G CA 0.692 45.790 45.100 -0.003 0.000 0.891 113 G HN 0.424 nan 8.290 nan 0.000 0.518 114 S N -0.153 115.545 115.700 -0.003 0.000 2.503 114 S HA 0.085 4.555 4.470 0.000 0.000 0.215 114 S C 1.916 176.514 174.600 -0.004 0.000 1.003 114 S CA -0.109 58.089 58.200 -0.004 0.000 0.910 114 S CB 0.163 63.361 63.200 -0.003 0.000 0.790 114 S HN 0.263 nan 8.310 nan 0.000 0.514 115 L N 1.200 122.421 121.223 -0.003 0.000 2.313 115 L HA 0.220 4.560 4.340 0.000 0.000 0.214 115 L C 0.405 177.273 176.870 -0.004 0.000 1.119 115 L CA 0.843 55.681 54.840 -0.003 0.000 0.809 115 L CB -0.474 41.583 42.059 -0.003 0.000 0.933 115 L HN 0.227 nan 8.230 nan 0.000 0.449 116 I N 0.668 121.236 120.570 -0.004 0.000 2.337 116 I HA 0.103 4.273 4.170 0.000 0.000 0.291 116 I C 0.027 176.141 176.117 -0.005 0.000 1.046 116 I CA -0.216 61.081 61.300 -0.004 0.000 1.324 116 I CB 0.462 38.460 38.000 -0.004 0.000 1.409 116 I HN 0.069 nan 8.210 nan 0.000 0.494 117 Q N 7.160 126.957 119.800 -0.005 0.000 2.314 117 Q HA 0.416 4.756 4.340 0.000 0.000 0.259 117 Q C -2.116 173.880 176.000 -0.007 0.000 0.951 117 Q CA -1.785 54.014 55.803 -0.006 0.000 0.909 117 Q CB 1.463 30.197 28.738 -0.006 0.000 1.236 117 Q HN 0.384 nan 8.270 nan 0.000 0.444 118 P HA 0.046 nan 4.420 nan 0.000 0.265 118 P C -0.237 177.058 177.300 -0.009 0.000 1.193 118 P CA 0.110 63.206 63.100 -0.008 0.000 0.765 118 P CB 0.424 32.119 31.700 -0.009 0.000 0.823 119 M N 3.204 122.799 119.600 -0.009 0.000 2.246 119 M HA -0.003 4.477 4.480 0.000 0.000 0.350 119 M C 0.072 176.366 176.300 -0.011 0.000 1.406 119 M CA 0.067 55.361 55.300 -0.009 0.000 1.089 119 M CB 0.300 32.895 32.600 -0.008 0.000 1.782 119 M HN 0.287 nan 8.290 nan 0.000 0.457 120 Q N 5.545 125.337 119.800 -0.012 0.000 2.296 120 Q HA 0.319 4.659 4.340 0.000 0.000 0.262 120 Q C -0.804 175.186 176.000 -0.016 0.000 0.981 120 Q CA 0.288 56.081 55.803 -0.015 0.000 0.905 120 Q CB 0.740 29.468 28.738 -0.016 0.000 1.186 120 Q HN 0.707 nan 8.270 nan 0.000 0.399 121 I N 5.592 126.150 120.570 -0.019 0.000 2.306 121 I HA 0.207 4.377 4.170 0.000 0.000 0.288 121 I C -1.751 174.351 176.117 -0.024 0.000 1.036 121 I CA -1.865 59.424 61.300 -0.019 0.000 1.221 121 I CB 0.882 38.871 38.000 -0.019 0.000 1.385 121 I HN 0.264 nan 8.210 nan 0.000 0.472 122 P HA 0.278 nan 4.420 nan 0.000 0.268 122 P C 0.051 177.334 177.300 -0.029 0.000 1.208 122 P CA 0.278 63.363 63.100 -0.025 0.000 0.777 122 P CB 0.527 32.216 31.700 -0.017 0.000 0.875 123 G N 0.943 109.721 108.800 -0.037 0.000 3.019 123 G HA2 -0.099 3.861 3.960 0.000 0.000 0.686 123 G HA3 -0.099 3.861 3.960 0.000 0.000 0.686 123 G C -0.782 174.078 174.900 -0.067 0.000 1.056 123 G CA -0.971 44.105 45.100 -0.041 0.000 0.774 123 G HN 0.397 nan 8.290 nan 0.000 0.583 124 I N 2.412 122.916 120.570 -0.110 0.000 2.474 124 I HA 0.334 4.504 4.170 0.000 0.000 0.287 124 I C 1.240 177.312 176.117 -0.074 0.000 1.048 124 I CA -0.572 60.626 61.300 -0.170 0.000 1.383 124 I CB 1.274 39.005 38.000 -0.449 0.000 1.412 124 I HN 0.446 nan 8.210 nan 0.000 0.531 125 I N 6.766 127.305 120.570 -0.051 0.000 2.329 125 I HA 0.144 4.314 4.170 0.000 0.000 0.295 125 I C 0.219 176.354 176.117 0.030 0.000 1.109 125 I CA 0.092 61.387 61.300 -0.008 0.000 1.297 125 I CB -0.168 37.825 38.000 -0.012 0.000 1.433 125 I HN 0.441 nan 8.210 nan 0.000 0.509 126 M N 6.976 126.614 119.600 0.063 0.000 2.233 126 M HA 0.274 4.754 4.480 0.000 0.000 0.350 126 M C -1.724 174.592 176.300 0.026 0.000 1.176 126 M CA -1.301 54.051 55.300 0.087 0.000 1.150 126 M CB 0.518 33.165 32.600 0.079 0.000 1.530 126 M HN 0.293 nan 8.290 nan 0.000 0.459 127 P HA 0.162 nan 4.420 nan 0.000 0.306 127 P C -0.322 176.961 177.300 -0.028 0.000 1.301 127 P CA -0.427 62.679 63.100 0.011 0.000 0.744 127 P CB 0.149 31.873 31.700 0.040 0.000 1.400 128 G N -0.072 108.719 108.800 -0.016 0.000 2.378 128 G HA2 0.345 4.305 3.960 0.000 0.000 0.255 128 G HA3 0.345 4.305 3.960 0.000 0.000 0.255 128 G C -0.610 174.242 174.900 -0.081 0.000 1.270 128 G CA -0.410 44.669 45.100 -0.035 0.000 0.876 128 G HN 0.291 nan 8.290 nan 0.000 0.521 129 L N 3.073 124.206 121.223 -0.151 0.000 2.270 129 L HA 0.306 4.646 4.340 0.000 0.000 0.286 129 L C 1.116 177.939 176.870 -0.079 0.000 1.059 129 L CA -0.686 53.977 54.840 -0.294 0.000 0.839 129 L CB 0.783 42.641 42.059 -0.336 0.000 1.221 129 L HN 0.528 nan 8.230 nan 0.000 0.431 130 R N 3.441 124.003 120.500 0.104 0.000 2.446 130 R HA 0.038 4.378 4.340 0.000 0.000 0.314 130 R C 0.312 176.680 176.300 0.113 0.000 1.003 130 R CA -0.217 55.966 56.100 0.137 0.000 1.018 130 R CB 0.300 30.714 30.300 0.191 0.000 0.945 130 R HN 0.470 nan 8.270 nan 0.000 0.419 131 R N 5.310 125.834 120.500 0.040 0.000 2.399 131 R HA 0.031 4.371 4.340 0.000 0.000 0.324 131 R C -0.304 176.008 176.300 0.020 0.000 1.030 131 R CA -0.135 55.976 56.100 0.018 0.000 0.984 131 R CB 0.225 30.519 30.300 -0.010 0.000 0.961 131 R HN 0.552 nan 8.270 nan 0.000 0.433 132 L N 4.771 126.012 121.223 0.030 0.000 2.453 132 L HA 0.064 4.404 4.340 0.000 0.000 0.272 132 L C 1.389 178.245 176.870 -0.022 0.000 1.182 132 L CA 0.181 55.028 54.840 0.011 0.000 0.858 132 L CB 1.008 43.080 42.059 0.022 0.000 1.120 132 L HN 0.889 nan 8.230 nan 0.000 0.474 133 T N -1.816 112.712 114.554 -0.043 0.000 3.408 133 T HA 0.127 4.477 4.350 0.000 0.000 0.273 133 T C 1.593 176.235 174.700 -0.096 0.000 0.983 133 T CA -0.253 61.803 62.100 -0.073 0.000 1.087 133 T CB -0.008 68.805 68.868 -0.091 0.000 1.170 133 T HN 0.238 nan 8.240 nan 0.000 0.456 134 I N 2.504 123.014 120.570 -0.101 0.000 2.181 134 I HA -0.192 3.978 4.170 0.000 0.000 0.247 134 I C 2.722 178.789 176.117 -0.083 0.000 1.081 134 I CA 1.704 62.935 61.300 -0.115 0.000 1.340 134 I CB -1.170 36.784 38.000 -0.078 0.000 1.036 134 I HN 0.251 nan 8.210 nan 0.000 0.417 135 R N 1.657 122.122 120.500 -0.059 0.000 2.083 135 R HA -0.161 4.179 4.340 0.000 0.000 0.237 135 R C 1.813 178.080 176.300 -0.056 0.000 1.137 135 R CA 1.832 57.904 56.100 -0.047 0.000 0.951 135 R CB -0.542 29.736 30.300 -0.036 0.000 0.851 135 R HN 0.390 nan 8.270 nan 0.000 0.434 136 D N -0.021 120.343 120.400 -0.060 0.000 2.264 136 D HA -0.101 4.539 4.640 0.000 0.000 0.208 136 D C 1.833 178.094 176.300 -0.065 0.000 0.966 136 D CA 0.897 54.861 54.000 -0.060 0.000 0.864 136 D CB 0.098 40.865 40.800 -0.055 0.000 0.933 136 D HN 0.302 nan 8.370 nan 0.000 0.499 137 L N 0.468 121.639 121.223 -0.086 0.000 2.027 137 L HA -0.059 4.281 4.340 0.000 0.000 0.206 137 L C 1.247 178.109 176.870 -0.014 0.000 1.074 137 L CA 0.665 55.452 54.840 -0.089 0.000 0.745 137 L CB -0.394 41.526 42.059 -0.231 0.000 0.898 137 L HN -0.058 nan 8.230 nan 0.000 0.433 138 L N 0.207 121.424 121.223 -0.010 0.000 2.417 138 L HA 0.259 4.599 4.340 0.000 0.000 0.268 138 L C 0.626 177.459 176.870 -0.062 0.000 1.158 138 L CA -0.621 54.221 54.840 0.004 0.000 0.819 138 L CB 0.410 42.472 42.059 0.005 0.000 1.112 138 L HN 0.039 nan 8.230 nan 0.000 0.458 139 A N 2.968 125.730 122.820 -0.095 0.000 2.498 139 A HA 0.271 4.591 4.320 0.000 0.000 0.239 139 A C -0.182 177.265 177.584 -0.230 0.000 1.068 139 A CA -0.065 51.878 52.037 -0.158 0.000 0.766 139 A CB 0.139 19.022 19.000 -0.195 0.000 1.003 139 A HN 0.774 nan 8.150 nan 0.000 0.497 140 Q N 0.126 119.783 119.800 -0.239 0.000 2.309 140 Q HA 0.657 4.997 4.340 0.000 0.000 0.264 140 Q C 0.034 175.796 176.000 -0.397 0.000 1.008 140 Q CA -0.314 55.313 55.803 -0.293 0.000 0.853 140 Q CB 2.420 31.051 28.738 -0.178 0.000 1.314 140 Q HN 1.010 nan 8.270 nan 0.000 0.448 141 G N 0.976 109.448 108.800 -0.546 0.000 2.601 141 G HA2 0.572 4.532 3.960 0.000 0.000 0.291 141 G HA3 0.572 4.532 3.960 0.000 0.000 0.291 141 G C -1.705 172.999 174.900 -0.328 0.000 1.456 141 G CA -0.919 43.831 45.100 -0.583 0.000 0.804 141 G HN 0.616 nan 8.290 nan 0.000 0.499 142 R N -1.199 119.316 120.500 0.027 0.000 2.854 142 R HA 0.890 5.230 4.340 0.000 0.000 0.271 142 R C -0.859 175.708 176.300 0.446 0.000 0.996 142 R CA -0.751 55.501 56.100 0.253 0.000 0.961 142 R CB 2.203 32.574 30.300 0.118 0.000 1.182 142 R HN 0.595 nan 8.270 nan 0.000 0.479 143 T N -0.950 113.806 114.554 0.337 0.000 2.838 143 T HA 0.404 4.754 4.350 0.000 0.000 0.292 143 T C -0.536 174.226 174.700 0.104 0.000 1.113 143 T CA -0.354 61.862 62.100 0.193 0.000 1.008 143 T CB 1.477 70.392 68.868 0.079 0.000 1.259 143 T HN 0.749 nan 8.240 nan 0.000 0.520 144 S N 0.342 116.073 115.700 0.052 0.000 2.977 144 S HA 0.454 4.924 4.470 0.000 0.000 0.250 144 S C 0.007 174.613 174.600 0.011 0.000 1.005 144 S CA -0.496 57.724 58.200 0.035 0.000 1.081 144 S CB 0.183 63.403 63.200 0.033 0.000 1.018 144 S HN 0.546 nan 8.310 nan 0.000 0.539 145 S N 0.790 116.487 115.700 -0.004 0.000 2.751 145 S HA 0.542 5.012 4.470 0.000 0.000 0.310 145 S C 0.705 175.293 174.600 -0.021 0.000 1.128 145 S CA -0.509 57.677 58.200 -0.023 0.000 0.931 145 S CB 1.630 64.799 63.200 -0.051 0.000 1.177 145 S HN 0.311 nan 8.310 nan 0.000 0.530 146 N N 0.217 118.900 118.700 -0.028 0.000 2.416 146 N HA 0.326 5.066 4.740 0.000 0.000 0.177 146 N C -0.158 175.332 175.510 -0.034 0.000 1.036 146 N CA 0.974 54.010 53.050 -0.023 0.000 0.901 146 N CB 0.180 38.654 38.487 -0.021 0.000 0.976 146 N HN 0.686 nan 8.380 nan 0.000 0.444 147 A N -0.894 121.891 122.820 -0.058 0.000 2.536 147 A HA 0.634 4.954 4.320 0.000 0.000 0.293 147 A C -1.939 175.566 177.584 -0.131 0.000 1.119 147 A CA -0.718 51.272 52.037 -0.079 0.000 0.654 147 A CB 0.641 19.601 19.000 -0.067 0.000 1.291 147 A HN 0.062 nan 8.150 nan 0.000 0.439 148 L N 0.096 121.226 121.223 -0.156 0.000 2.401 148 L HA 0.612 4.952 4.340 0.000 0.000 0.266 148 L C -0.777 175.995 176.870 -0.163 0.000 0.991 148 L CA -0.375 54.335 54.840 -0.217 0.000 0.818 148 L CB 2.345 44.184 42.059 -0.366 0.000 1.321 148 L HN 0.791 nan 8.230 nan 0.000 0.413 149 E N 2.432 122.543 120.200 -0.148 0.000 2.220 149 E HA 0.362 4.712 4.350 0.000 0.000 0.256 149 E C -1.788 174.768 176.600 -0.073 0.000 0.881 149 E CA -0.602 55.708 56.400 -0.151 0.000 0.766 149 E CB 2.008 31.632 29.700 -0.126 0.000 1.187 149 E HN 0.425 nan 8.360 nan 0.000 0.419 150 Y N -0.034 120.200 120.300 -0.110 0.000 2.509 150 Y HA 0.687 5.237 4.550 0.000 0.000 0.341 150 Y C -0.524 175.365 175.900 -0.018 0.000 1.038 150 Y CA -1.465 56.598 58.100 -0.062 0.000 1.089 150 Y CB 0.917 39.321 38.460 -0.094 0.000 1.241 150 Y HN 0.132 nan 8.280 nan 0.000 0.468 151 V N 1.559 121.598 119.914 0.207 0.000 2.495 151 V HA 0.838 4.958 4.120 0.000 0.000 0.298 151 V C -0.569 175.698 176.094 0.289 0.000 1.031 151 V CA -1.022 61.379 62.300 0.168 0.000 0.871 151 V CB 1.175 33.072 31.823 0.123 0.000 0.988 151 V HN 1.105 nan 8.190 nan 0.000 0.432 152 R N 1.927 122.584 120.500 0.262 0.000 2.803 152 R HA 0.633 4.973 4.340 0.000 0.000 0.276 152 R C -0.395 175.986 176.300 0.135 0.000 0.978 152 R CA -0.697 55.544 56.100 0.234 0.000 0.939 152 R CB 2.151 32.587 30.300 0.227 0.000 1.179 152 R HN 0.827 nan 8.270 nan 0.000 0.472 153 E N 1.624 121.822 120.200 -0.002 0.000 2.265 153 E HA -0.064 4.286 4.350 0.000 0.000 0.272 153 E C -0.229 176.246 176.600 -0.207 0.000 1.067 153 E CA -0.057 56.129 56.400 -0.357 0.000 0.900 153 E CB 0.947 30.447 29.700 -0.334 0.000 1.017 153 E HN 0.686 nan 8.360 nan 0.000 0.431 154 E N 3.313 123.371 120.200 -0.236 0.000 2.013 154 E HA 0.005 4.355 4.350 0.000 0.000 0.194 154 E C -0.374 176.182 176.600 -0.073 0.000 0.973 154 E CA 0.791 57.132 56.400 -0.098 0.000 0.842 154 E CB 0.301 29.966 29.700 -0.057 0.000 0.801 154 E HN 0.350 nan 8.360 nan 0.000 0.476 155 V N 1.977 121.849 119.914 -0.071 0.000 2.378 155 V HA 0.255 4.375 4.120 0.000 0.000 0.288 155 V C -0.899 175.221 176.094 0.043 0.000 1.016 155 V CA -0.665 61.628 62.300 -0.013 0.000 0.840 155 V CB 1.137 32.953 31.823 -0.012 0.000 0.994 155 V HN 0.262 nan 8.190 nan 0.000 0.431 156 F N 4.489 124.378 119.950 -0.103 0.000 2.303 156 F HA 0.450 4.977 4.527 0.000 0.000 0.368 156 F C 0.771 176.543 175.800 -0.047 0.000 1.105 156 F CA -0.852 57.096 58.000 -0.085 0.000 1.153 156 F CB 0.683 39.636 39.000 -0.080 0.000 1.362 156 F HN 0.476 nan 8.300 nan 0.000 0.511 157 T N 5.051 119.486 114.554 -0.200 0.000 2.978 157 T HA 0.015 4.365 4.350 0.000 0.000 0.278 157 T C 0.087 174.455 174.700 -0.554 0.000 0.945 157 T CA -0.069 61.853 62.100 -0.297 0.000 1.070 157 T CB -0.808 67.988 68.868 -0.120 0.000 0.948 157 T HN 0.550 nan 8.240 nan 0.000 0.617 158 N N 3.294 121.526 118.700 -0.780 0.000 2.420 158 N HA 0.140 4.880 4.740 0.000 0.000 0.249 158 N C 0.442 175.766 175.510 -0.309 0.000 1.033 158 N CA -0.365 52.253 53.050 -0.720 0.000 0.944 158 N CB 0.383 38.401 38.487 -0.783 0.000 1.113 158 N HN 0.243 nan 8.380 nan 0.000 0.502 159 N N 2.022 120.606 118.700 -0.194 0.000 2.235 159 N HA 0.116 4.856 4.740 0.000 0.000 0.231 159 N C -0.699 174.774 175.510 -0.063 0.000 1.177 159 N CA -0.180 52.806 53.050 -0.106 0.000 0.874 159 N CB 0.785 39.225 38.487 -0.077 0.000 1.097 159 N HN 0.547 nan 8.380 nan 0.000 0.518 160 A N 1.087 123.874 122.820 -0.056 0.000 2.513 160 A HA 0.109 4.429 4.320 0.000 0.000 0.274 160 A C 0.075 177.648 177.584 -0.018 0.000 1.115 160 A CA 0.498 52.525 52.037 -0.017 0.000 0.792 160 A CB -0.253 18.751 19.000 0.007 0.000 1.053 160 A HN 0.211 nan 8.150 nan 0.000 0.515 161 D N 1.076 121.468 120.400 -0.013 0.000 2.585 161 D HA 0.522 5.162 4.640 0.000 0.000 0.254 161 D C -0.631 175.666 176.300 -0.005 0.000 1.067 161 D CA -0.389 53.604 54.000 -0.012 0.000 1.090 161 D CB 1.696 42.486 40.800 -0.016 0.000 1.408 161 D HN 0.267 nan 8.370 nan 0.000 0.554 162 V N 1.469 121.380 119.914 -0.005 0.000 2.470 162 V HA 0.277 4.397 4.120 0.000 0.000 0.276 162 V C -0.077 176.016 176.094 -0.002 0.000 1.040 162 V CA -0.393 61.906 62.300 -0.002 0.000 1.008 162 V CB 0.882 32.703 31.823 -0.002 0.000 0.990 162 V HN 0.304 nan 8.190 nan 0.000 0.477 163 V N 4.649 124.564 119.914 0.000 0.000 2.427 163 V HA 0.684 4.804 4.120 0.000 0.000 0.286 163 V C 0.645 176.739 176.094 0.001 0.000 1.034 163 V CA -0.558 61.743 62.300 0.001 0.000 0.893 163 V CB 1.521 33.346 31.823 0.003 0.000 0.982 163 V HN 1.006 nan 8.190 nan 0.000 0.452 164 A N 3.248 126.069 122.820 0.000 0.000 2.332 164 A HA 0.411 4.731 4.320 0.000 0.000 0.258 164 A C 0.293 177.878 177.584 0.001 0.000 1.087 164 A CA -0.311 51.727 52.037 0.000 0.000 0.802 164 A CB 0.211 19.211 19.000 -0.000 0.000 1.042 164 A HN 0.908 nan 8.150 nan 0.000 0.489 165 E N 0.231 120.432 120.200 0.001 0.000 2.392 165 E HA 0.148 4.498 4.350 0.000 0.000 0.264 165 E C -0.231 176.370 176.600 0.002 0.000 1.024 165 E CA 0.230 56.631 56.400 0.002 0.000 0.903 165 E CB 0.073 29.774 29.700 0.002 0.000 0.963 165 E HN 0.581 nan 8.360 nan 0.000 0.432 166 K N -0.333 120.069 120.400 0.002 0.000 3.274 166 K HA -0.245 4.075 4.320 0.000 0.000 0.300 166 K C -0.816 175.785 176.600 0.002 0.000 1.230 166 K CA 0.581 56.870 56.287 0.002 0.000 0.884 166 K CB -1.542 30.959 32.500 0.002 0.000 1.242 166 K HN 0.473 nan 8.250 nan 0.000 0.467 167 A N 0.769 123.590 122.820 0.002 0.000 2.337 167 A HA 0.669 4.989 4.320 0.000 0.000 0.331 167 A C -0.284 177.301 177.584 0.002 0.000 1.137 167 A CA -0.754 51.284 52.037 0.002 0.000 0.807 167 A CB 1.034 20.035 19.000 0.001 0.000 1.250 167 A HN 0.268 nan 8.150 nan 0.000 0.468 168 L N 1.975 123.199 121.223 0.002 0.000 2.410 168 L HA 0.214 4.554 4.340 0.000 0.000 0.273 168 L C 0.422 177.294 176.870 0.003 0.000 1.144 168 L CA -0.157 54.685 54.840 0.003 0.000 0.863 168 L CB 0.310 42.371 42.059 0.002 0.000 1.140 168 L HN 0.699 nan 8.230 nan 0.000 0.463 169 K N 4.829 125.232 120.400 0.005 0.000 2.132 169 K HA 0.346 4.666 4.320 0.000 0.000 0.240 169 K C -2.194 174.408 176.600 0.003 0.000 1.036 169 K CA -1.424 54.866 56.287 0.005 0.000 0.888 169 K CB -0.242 32.263 32.500 0.008 0.000 1.071 169 K HN 0.496 nan 8.250 nan 0.000 0.502 170 P HA 0.133 nan 4.420 nan 0.000 0.282 170 P C -1.208 176.094 177.300 0.003 0.000 1.249 170 P CA -0.374 62.724 63.100 -0.002 0.000 0.806 170 P CB 0.670 32.364 31.700 -0.010 0.000 0.984 171 E N 1.306 121.507 120.200 0.001 0.000 2.109 171 E HA 0.353 4.703 4.350 0.000 0.000 0.278 171 E C -0.925 175.677 176.600 0.004 0.000 0.954 171 E CA -0.410 55.996 56.400 0.009 0.000 0.779 171 E CB 0.563 30.270 29.700 0.010 0.000 1.093 171 E HN 0.306 nan 8.360 nan 0.000 0.401 172 S N 3.612 119.326 115.700 0.023 0.000 2.565 172 S HA 0.343 4.813 4.470 0.000 0.000 0.290 172 S C -0.803 173.840 174.600 0.071 0.000 1.150 172 S CA -0.826 57.386 58.200 0.021 0.000 1.058 172 S CB 1.424 64.653 63.200 0.049 0.000 1.032 172 S HN 0.571 nan 8.310 nan 0.000 0.510 173 D N 1.002 121.444 120.400 0.069 0.000 2.601 173 D HA 0.546 5.186 4.640 0.000 0.000 0.230 173 D C -1.296 175.118 176.300 0.189 0.000 1.106 173 D CA -0.418 53.648 54.000 0.111 0.000 0.873 173 D CB 1.545 42.382 40.800 0.061 0.000 1.515 173 D HN 0.405 nan 8.370 nan 0.000 0.468 174 I N 1.644 122.333 120.570 0.198 0.000 2.478 174 I HA 0.221 4.391 4.170 0.000 0.000 0.287 174 I C -0.103 176.068 176.117 0.090 0.000 1.042 174 I CA -0.545 60.856 61.300 0.167 0.000 1.067 174 I CB 2.234 40.334 38.000 0.166 0.000 1.233 174 I HN 0.066 nan 8.210 nan 0.000 0.431 175 T N 5.251 119.771 114.554 -0.056 0.000 2.902 175 T HA 0.671 5.021 4.350 0.000 0.000 0.283 175 T C -0.677 173.875 174.700 -0.247 0.000 1.009 175 T CA -0.311 61.779 62.100 -0.016 0.000 1.051 175 T CB 1.181 70.049 68.868 0.000 0.000 0.999 175 T HN 0.140 nan 8.240 nan 0.000 0.474 176 F N 0.985 120.952 119.950 0.029 0.000 2.593 176 F HA 0.673 5.200 4.527 0.000 0.000 0.320 176 F C 0.424 176.227 175.800 0.005 0.000 1.060 176 F CA -0.802 57.210 58.000 0.020 0.000 0.940 176 F CB 2.197 41.206 39.000 0.014 0.000 1.268 176 F HN 0.609 nan 8.300 nan 0.000 0.475 177 S N 0.640 116.449 115.700 0.183 0.000 2.546 177 S HA 0.526 4.996 4.470 0.000 0.000 0.274 177 S C -1.341 173.275 174.600 0.027 0.000 1.121 177 S CA -1.108 57.135 58.200 0.072 0.000 0.887 177 S CB 2.039 65.252 63.200 0.021 0.000 1.094 177 S HN 0.672 nan 8.310 nan 0.000 0.474 178 K N 1.797 122.176 120.400 -0.035 0.000 2.281 178 K HA 0.281 4.601 4.320 0.000 0.000 0.272 178 K C -0.825 175.647 176.600 -0.212 0.000 1.048 178 K CA -0.400 55.821 56.287 -0.110 0.000 0.898 178 K CB 0.516 32.965 32.500 -0.085 0.000 1.128 178 K HN 0.582 nan 8.250 nan 0.000 0.460 179 Q N 2.457 122.004 119.800 -0.421 0.000 2.256 179 Q HA 0.230 4.570 4.340 0.000 0.000 0.257 179 Q C -0.493 175.119 176.000 -0.646 0.000 0.936 179 Q CA -0.434 55.008 55.803 -0.602 0.000 0.903 179 Q CB 1.976 30.135 28.738 -0.965 0.000 1.263 179 Q HN 0.794 nan 8.270 nan 0.000 0.440 180 T N -1.735 112.599 114.554 -0.367 0.000 2.856 180 T HA 0.831 5.181 4.350 0.000 0.000 0.283 180 T C -0.557 174.060 174.700 -0.138 0.000 1.008 180 T CA -1.021 60.937 62.100 -0.238 0.000 0.997 180 T CB 1.745 70.524 68.868 -0.148 0.000 0.992 180 T HN 0.496 nan 8.240 nan 0.000 0.454 181 A N 3.454 126.222 122.820 -0.087 0.000 2.363 181 A HA 0.590 4.910 4.320 0.000 0.000 0.296 181 A C -0.037 177.528 177.584 -0.031 0.000 1.237 181 A CA -0.986 51.041 52.037 -0.016 0.000 0.773 181 A CB 0.313 19.331 19.000 0.030 0.000 1.153 181 A HN 0.802 nan 8.150 nan 0.000 0.473 182 N N 0.809 119.500 118.700 -0.014 0.000 2.503 182 N HA 0.270 5.010 4.740 0.000 0.000 0.267 182 N C -0.265 175.249 175.510 0.006 0.000 1.214 182 N CA -0.034 53.008 53.050 -0.012 0.000 0.959 182 N CB 1.559 40.042 38.487 -0.007 0.000 1.142 182 N HN 0.321 nan 8.380 nan 0.000 0.455 183 V N 2.607 122.523 119.914 0.004 0.000 2.432 183 V HA 0.197 4.317 4.120 0.000 0.000 0.275 183 V C 0.451 176.558 176.094 0.022 0.000 1.043 183 V CA -0.346 61.967 62.300 0.021 0.000 0.925 183 V CB 0.900 32.734 31.823 0.017 0.000 0.985 183 V HN 0.446 nan 8.190 nan 0.000 0.466 184 K N 2.547 122.965 120.400 0.030 0.000 2.221 184 K HA 0.667 4.987 4.320 0.000 0.000 0.243 184 K C -0.350 176.266 176.600 0.026 0.000 0.968 184 K CA -0.589 55.713 56.287 0.026 0.000 0.846 184 K CB 2.070 34.586 32.500 0.027 0.000 1.141 184 K HN 0.621 nan 8.250 nan 0.000 0.434 185 T N 1.513 116.081 114.554 0.023 0.000 2.807 185 T HA 0.609 4.959 4.350 0.000 0.000 0.279 185 T C 0.149 174.861 174.700 0.020 0.000 0.993 185 T CA -0.584 61.531 62.100 0.025 0.000 0.970 185 T CB 0.821 69.707 68.868 0.029 0.000 0.950 185 T HN 0.308 nan 8.240 nan 0.000 0.441 186 I N 2.375 122.954 120.570 0.014 0.000 2.465 186 I HA 0.801 4.971 4.170 0.000 0.000 0.291 186 I C -0.036 176.084 176.117 0.005 0.000 1.014 186 I CA -0.749 60.547 61.300 -0.006 0.000 1.093 186 I CB 1.687 39.666 38.000 -0.035 0.000 1.267 186 I HN 0.815 nan 8.210 nan 0.000 0.431 187 A N 4.805 127.633 122.820 0.014 0.000 2.540 187 A HA 0.856 5.176 4.320 0.000 0.000 0.291 187 A C -1.586 176.103 177.584 0.174 0.000 1.083 187 A CA -0.558 51.536 52.037 0.096 0.000 0.650 187 A CB 1.785 20.870 19.000 0.142 0.000 1.292 187 A HN 0.977 nan 8.150 nan 0.000 0.435 188 H N -1.620 117.501 119.070 0.085 0.000 3.060 188 H HA 0.650 5.206 4.556 0.000 0.000 0.330 188 H C -1.470 173.936 175.328 0.130 0.000 1.305 188 H CA -1.044 55.035 56.048 0.051 0.000 1.209 188 H CB 0.854 30.578 29.762 -0.063 0.000 1.913 188 H HN 1.250 nan 8.280 nan 0.000 0.534 189 W N 1.334 122.627 121.300 -0.013 0.000 2.902 189 W HA 0.708 5.368 4.660 0.000 0.000 0.346 189 W C -1.983 174.472 176.519 -0.107 0.000 1.139 189 W CA -1.397 55.899 57.345 -0.081 0.000 1.139 189 W CB 1.015 30.464 29.460 -0.017 0.000 1.439 189 W HN 0.418 nan 8.180 nan 0.000 0.558 190 V N 1.836 121.829 119.914 0.131 0.000 2.443 190 V HA 0.174 4.294 4.120 0.000 0.000 0.293 190 V C -0.228 175.998 176.094 0.220 0.000 1.021 190 V CA -0.672 61.638 62.300 0.017 0.000 0.848 190 V CB 1.372 33.164 31.823 -0.051 0.000 0.998 190 V HN 0.640 nan 8.190 nan 0.000 0.424 191 Q N 3.344 123.292 119.800 0.247 0.000 2.441 191 Q HA 0.657 4.997 4.340 0.000 0.000 0.234 191 Q C -0.044 176.036 176.000 0.134 0.000 1.078 191 Q CA -0.203 55.770 55.803 0.284 0.000 0.907 191 Q CB 1.019 30.010 28.738 0.422 0.000 1.269 191 Q HN 0.950 nan 8.270 nan 0.000 0.502 192 A N 2.702 125.585 122.820 0.104 0.000 2.261 192 A HA 0.638 4.958 4.320 0.000 0.000 0.323 192 A C -0.566 177.052 177.584 0.057 0.000 1.107 192 A CA -0.613 51.464 52.037 0.066 0.000 0.883 192 A CB 1.772 20.806 19.000 0.057 0.000 1.251 192 A HN 0.595 nan 8.150 nan 0.000 0.502 193 S N -1.309 114.415 115.700 0.041 0.000 2.541 193 S HA 0.318 4.788 4.470 0.000 0.000 0.283 193 S C 1.078 175.693 174.600 0.025 0.000 1.196 193 S CA -0.603 57.614 58.200 0.029 0.000 1.062 193 S CB 0.617 63.830 63.200 0.020 0.000 1.009 193 S HN 0.615 nan 8.310 nan 0.000 0.502 194 R N 1.747 122.258 120.500 0.019 0.000 2.120 194 R HA -0.090 4.250 4.340 0.000 0.000 0.234 194 R C 2.065 178.371 176.300 0.010 0.000 1.123 194 R CA 1.286 57.395 56.100 0.016 0.000 0.975 194 R CB -0.145 30.159 30.300 0.007 0.000 0.866 194 R HN 0.685 nan 8.270 nan 0.000 0.446 195 Q N 0.332 120.135 119.800 0.005 0.000 2.002 195 Q HA -0.132 4.208 4.340 0.000 0.000 0.204 195 Q C 2.338 178.341 176.000 0.006 0.000 0.988 195 Q CA 1.570 57.374 55.803 0.002 0.000 0.843 195 Q CB -0.722 28.016 28.738 -0.001 0.000 0.908 195 Q HN 0.227 nan 8.270 nan 0.000 0.420 196 V N 1.268 121.187 119.914 0.009 0.000 2.392 196 V HA -0.258 3.862 4.120 0.000 0.000 0.249 196 V C 2.434 178.536 176.094 0.014 0.000 1.059 196 V CA 1.594 63.900 62.300 0.010 0.000 1.051 196 V CB -0.641 31.191 31.823 0.014 0.000 0.658 196 V HN 0.279 nan 8.190 nan 0.000 0.455 197 M N -0.133 119.479 119.600 0.020 0.000 2.132 197 M HA -0.125 4.355 4.480 0.000 0.000 0.263 197 M C 1.963 178.275 176.300 0.019 0.000 1.065 197 M CA 1.652 56.967 55.300 0.024 0.000 1.122 197 M CB -1.213 31.405 32.600 0.030 0.000 1.365 197 M HN 0.397 nan 8.290 nan 0.000 0.411 198 D N 0.204 120.613 120.400 0.015 0.000 2.162 198 D HA -0.093 4.547 4.640 0.000 0.000 0.203 198 D C 1.286 177.591 176.300 0.007 0.000 0.967 198 D CA 0.920 54.927 54.000 0.012 0.000 0.840 198 D CB -0.145 40.661 40.800 0.009 0.000 0.972 198 D HN 0.331 nan 8.370 nan 0.000 0.482 199 D N 0.400 120.803 120.400 0.005 0.000 2.347 199 D HA 0.052 4.692 4.640 0.000 0.000 0.215 199 D C 0.437 176.736 176.300 -0.001 0.000 0.976 199 D CA 0.377 54.377 54.000 0.001 0.000 0.884 199 D CB 0.409 41.208 40.800 -0.001 0.000 0.915 199 D HN 0.034 nan 8.370 nan 0.000 0.526 200 A N 0.906 123.727 122.820 0.002 0.000 2.763 200 A HA 0.451 4.771 4.320 0.000 0.000 0.325 200 A C -1.937 175.652 177.584 0.008 0.000 1.209 200 A CA -1.138 50.898 52.037 -0.001 0.000 0.764 200 A CB 1.296 20.292 19.000 -0.006 0.000 1.120 200 A HN -0.188 nan 8.150 nan 0.000 0.463 201 P HA -0.212 nan 4.420 nan 0.000 0.212 201 P C 1.826 179.141 177.300 0.024 0.000 1.178 201 P CA 1.601 64.710 63.100 0.015 0.000 0.915 201 P CB -0.087 31.619 31.700 0.011 0.000 0.788 202 M N -1.493 118.119 119.600 0.021 0.000 2.748 202 M HA 0.026 4.506 4.480 0.000 0.000 0.241 202 M C 1.372 177.710 176.300 0.065 0.000 1.080 202 M CA 1.261 56.583 55.300 0.037 0.000 1.068 202 M CB -1.764 30.849 32.600 0.023 0.000 1.536 202 M HN -0.076 nan 8.290 nan 0.000 0.540 203 L N 1.689 122.946 121.223 0.055 0.000 2.005 203 L HA -0.116 4.224 4.340 0.000 0.000 0.207 203 L C 2.658 179.611 176.870 0.138 0.000 1.072 203 L CA 2.134 57.027 54.840 0.089 0.000 0.744 203 L CB -0.985 41.106 42.059 0.053 0.000 0.895 203 L HN 0.546 nan 8.230 nan 0.000 0.433 204 Q N -0.901 118.953 119.800 0.090 0.000 2.061 204 Q HA -0.216 4.124 4.340 0.000 0.000 0.204 204 Q C 2.114 178.162 176.000 0.080 0.000 0.984 204 Q CA 2.285 58.134 55.803 0.076 0.000 0.846 204 Q CB -0.095 28.675 28.738 0.053 0.000 0.902 204 Q HN 0.611 nan 8.270 nan 0.000 0.421 205 S N -0.206 115.544 115.700 0.083 0.000 2.402 205 S HA -0.198 4.272 4.470 0.000 0.000 0.233 205 S C 1.427 176.088 174.600 0.102 0.000 1.030 205 S CA 1.395 59.642 58.200 0.077 0.000 1.003 205 S CB -0.447 62.797 63.200 0.072 0.000 0.813 205 S HN 0.523 nan 8.310 nan 0.000 0.477 206 Y N 1.935 122.242 120.300 0.012 0.000 2.176 206 Y HA 0.049 4.599 4.550 0.000 0.000 0.291 206 Y C 1.895 177.806 175.900 0.018 0.000 1.122 206 Y CA 0.935 59.042 58.100 0.012 0.000 1.128 206 Y CB -0.456 38.009 38.460 0.008 0.000 1.005 206 Y HN 0.135 nan 8.280 nan 0.000 0.509 207 I N 0.721 121.307 120.570 0.027 0.000 2.248 207 I HA -0.394 3.776 4.170 0.000 0.000 0.248 207 I C 1.871 177.933 176.117 -0.093 0.000 1.107 207 I CA 1.410 62.675 61.300 -0.060 0.000 1.373 207 I CB -0.580 37.443 38.000 0.038 0.000 1.055 207 I HN 0.357 nan 8.210 nan 0.000 0.418 208 N N 1.249 119.924 118.700 -0.043 0.000 2.039 208 N HA -0.160 4.580 4.740 0.000 0.000 0.193 208 N C 1.331 176.814 175.510 -0.046 0.000 1.044 208 N CA 1.321 54.356 53.050 -0.024 0.000 0.847 208 N CB -0.742 37.747 38.487 0.003 0.000 1.030 208 N HN 0.383 nan 8.380 nan 0.000 0.422 209 N N 0.817 119.470 118.700 -0.077 0.000 2.626 209 N HA -0.071 4.669 4.740 0.000 0.000 0.193 209 N C 1.262 176.685 175.510 -0.145 0.000 1.213 209 N CA 0.307 53.306 53.050 -0.084 0.000 0.914 209 N CB 0.367 38.810 38.487 -0.073 0.000 0.994 209 N HN 0.198 nan 8.380 nan 0.000 0.447 210 R N 0.128 120.514 120.500 -0.191 0.000 2.276 210 R HA 0.301 4.641 4.340 0.000 0.000 0.195 210 R C 1.914 178.213 176.300 -0.002 0.000 0.908 210 R CA 0.203 56.193 56.100 -0.183 0.000 1.083 210 R CB -0.231 29.804 30.300 -0.442 0.000 1.182 210 R HN 0.032 nan 8.270 nan 0.000 0.608 211 L N 0.388 121.605 121.223 -0.009 0.000 2.217 211 L HA -0.060 4.280 4.340 0.000 0.000 0.211 211 L C 1.796 178.764 176.870 0.163 0.000 1.107 211 L CA 0.661 55.548 54.840 0.078 0.000 0.783 211 L CB -0.300 41.750 42.059 -0.015 0.000 0.919 211 L HN 0.197 nan 8.230 nan 0.000 0.442 212 M N -0.982 118.675 119.600 0.096 0.000 2.086 212 M HA -0.245 4.235 4.480 0.000 0.000 0.261 212 M C 2.407 178.760 176.300 0.088 0.000 1.067 212 M CA 1.870 57.221 55.300 0.085 0.000 1.116 212 M CB -1.272 31.364 32.600 0.061 0.000 1.348 212 M HN 0.206 nan 8.290 nan 0.000 0.407 213 Y N 1.261 121.554 120.300 -0.012 0.000 2.181 213 Y HA -0.069 4.481 4.550 0.000 0.000 0.288 213 Y C 2.313 178.206 175.900 -0.011 0.000 1.146 213 Y CA 1.791 59.878 58.100 -0.020 0.000 1.164 213 Y CB -0.986 37.453 38.460 -0.036 0.000 0.982 213 Y HN 0.224 nan 8.280 nan 0.000 0.515 214 G N 0.606 109.318 108.800 -0.146 0.000 2.442 214 G HA2 -0.278 3.682 3.960 0.000 0.000 0.219 214 G HA3 -0.278 3.682 3.960 0.000 0.000 0.219 214 G C 1.736 176.487 174.900 -0.247 0.000 1.141 214 G CA 1.064 46.040 45.100 -0.207 0.000 0.763 214 G HN 0.531 nan 8.290 nan 0.000 0.554 215 L N 0.341 121.455 121.223 -0.181 0.000 2.049 215 L HA 0.270 4.610 4.340 0.000 0.000 0.203 215 L C 3.087 179.846 176.870 -0.185 0.000 1.074 215 L CA 1.474 56.156 54.840 -0.262 0.000 0.749 215 L CB -0.266 41.706 42.059 -0.145 0.000 0.907 215 L HN 0.211 nan 8.230 nan 0.000 0.439 216 A N -0.328 122.415 122.820 -0.127 0.000 2.076 216 A HA -0.204 4.116 4.320 0.000 0.000 0.220 216 A C 2.108 179.607 177.584 -0.142 0.000 1.160 216 A CA 1.649 53.630 52.037 -0.094 0.000 0.653 216 A CB -0.729 18.253 19.000 -0.029 0.000 0.801 216 A HN 0.491 nan 8.150 nan 0.000 0.455 217 L N -0.599 120.469 121.223 -0.257 0.000 2.072 217 L HA -0.023 4.317 4.340 0.000 0.000 0.205 217 L C 2.229 178.992 176.870 -0.178 0.000 1.079 217 L CA 2.364 57.036 54.840 -0.280 0.000 0.752 217 L CB -0.345 41.429 42.059 -0.475 0.000 0.906 217 L HN 0.323 nan 8.230 nan 0.000 0.436 218 K N -0.155 120.137 120.400 -0.181 0.000 2.228 218 K HA -0.158 4.162 4.320 0.000 0.000 0.202 218 K C 2.009 178.552 176.600 -0.094 0.000 1.051 218 K CA 1.379 57.585 56.287 -0.134 0.000 0.960 218 K CB -0.151 32.253 32.500 -0.161 0.000 0.743 218 K HN 0.475 nan 8.250 nan 0.000 0.458 219 E N 0.626 120.770 120.200 -0.094 0.000 2.031 219 E HA -0.270 4.080 4.350 0.000 0.000 0.193 219 E C 1.843 178.418 176.600 -0.041 0.000 0.994 219 E CA 1.531 57.897 56.400 -0.057 0.000 0.800 219 E CB -0.140 29.529 29.700 -0.051 0.000 0.752 219 E HN 0.512 nan 8.360 nan 0.000 0.447 220 E N -0.574 119.596 120.200 -0.051 0.000 2.110 220 E HA -0.133 4.217 4.350 0.000 0.000 0.193 220 E C 1.997 178.578 176.600 -0.031 0.000 0.988 220 E CA 1.130 57.507 56.400 -0.039 0.000 0.804 220 E CB -0.332 29.341 29.700 -0.045 0.000 0.745 220 E HN 0.383 nan 8.360 nan 0.000 0.458 221 G N 0.265 109.038 108.800 -0.044 0.000 2.448 221 G HA2 -0.237 3.723 3.960 0.000 0.000 0.219 221 G HA3 -0.237 3.723 3.960 0.000 0.000 0.219 221 G C 1.554 176.444 174.900 -0.016 0.000 1.127 221 G CA 0.326 45.406 45.100 -0.033 0.000 0.766 221 G HN 0.165 nan 8.290 nan 0.000 0.552 222 Q N -0.051 119.740 119.800 -0.014 0.000 2.061 222 Q HA 0.158 4.498 4.340 0.000 0.000 0.195 222 Q C 2.840 178.858 176.000 0.030 0.000 0.967 222 Q CA 0.434 56.239 55.803 0.005 0.000 0.829 222 Q CB -0.451 28.288 28.738 0.001 0.000 0.900 222 Q HN 0.487 nan 8.270 nan 0.000 0.450 223 L N 0.542 121.784 121.223 0.032 0.000 2.129 223 L HA -0.216 4.124 4.340 0.000 0.000 0.212 223 L C 2.330 179.249 176.870 0.081 0.000 1.087 223 L CA 0.799 55.676 54.840 0.062 0.000 0.757 223 L CB -0.477 41.604 42.059 0.037 0.000 0.896 223 L HN 0.219 nan 8.230 nan 0.000 0.434 224 L N -0.086 121.165 121.223 0.048 0.000 2.117 224 L HA 0.023 4.363 4.340 0.000 0.000 0.200 224 L C 1.065 177.962 176.870 0.044 0.000 1.110 224 L CA 1.571 56.441 54.840 0.050 0.000 0.774 224 L CB -0.571 41.502 42.059 0.022 0.000 0.934 224 L HN 0.332 nan 8.230 nan 0.000 0.456 225 N N 1.271 119.986 118.700 0.025 0.000 2.802 225 N HA 0.102 4.842 4.740 0.000 0.000 0.288 225 N C 0.225 175.744 175.510 0.015 0.000 1.268 225 N CA 0.064 53.123 53.050 0.016 0.000 1.035 225 N CB 0.003 38.495 38.487 0.008 0.000 1.353 225 N HN 0.253 nan 8.380 nan 0.000 0.522 226 G N 0.252 109.069 108.800 0.028 0.000 2.334 226 G HA2 -0.086 3.874 3.960 0.000 0.000 0.261 226 G HA3 -0.086 3.874 3.960 0.000 0.000 0.261 226 G C 0.918 175.827 174.900 0.015 0.000 1.257 226 G CA -0.297 44.821 45.100 0.030 0.000 0.935 226 G HN 0.182 nan 8.290 nan 0.000 0.480 227 D N 2.403 122.809 120.400 0.010 0.000 2.097 227 D HA -0.101 4.539 4.640 0.000 0.000 0.195 227 D C 2.201 178.503 176.300 0.003 0.000 0.989 227 D CA 2.088 56.090 54.000 0.004 0.000 0.827 227 D CB -0.066 40.736 40.800 0.003 0.000 0.966 227 D HN 0.764 nan 8.370 nan 0.000 0.456 228 G N -0.675 108.132 108.800 0.011 0.000 2.299 228 G HA2 -0.248 3.712 3.960 0.000 0.000 0.237 228 G HA3 -0.248 3.712 3.960 0.000 0.000 0.237 228 G C 0.615 175.519 174.900 0.008 0.000 1.027 228 G CA 0.677 45.784 45.100 0.012 0.000 0.619 228 G HN 0.456 nan 8.290 nan 0.000 0.513 229 T N 1.561 116.117 114.554 0.004 0.000 2.897 229 T HA 0.556 4.906 4.350 0.000 0.000 0.294 229 T C 1.466 176.169 174.700 0.005 0.000 1.004 229 T CA 1.318 63.419 62.100 0.003 0.000 1.106 229 T CB 1.025 69.893 68.868 0.001 0.000 0.949 229 T HN 2.022 nan 8.240 nan 0.000 0.520 230 G N 3.393 112.195 108.800 0.004 0.000 2.565 230 G HA2 -0.281 3.679 3.960 0.000 0.000 0.295 230 G HA3 -0.281 3.679 3.960 0.000 0.000 0.295 230 G C 0.556 175.461 174.900 0.008 0.000 1.165 230 G CA 0.485 45.589 45.100 0.006 0.000 0.977 230 G HN 0.732 nan 8.290 nan 0.000 0.546 231 D N 1.782 122.188 120.400 0.010 0.000 2.367 231 D HA 0.046 4.686 4.640 0.000 0.000 0.207 231 D C 0.637 176.946 176.300 0.015 0.000 1.034 231 D CA -0.106 53.902 54.000 0.013 0.000 0.861 231 D CB -0.053 40.755 40.800 0.014 0.000 0.943 231 D HN 0.300 nan 8.370 nan 0.000 0.515 232 N N 1.706 120.414 118.700 0.013 0.000 2.458 232 N HA 0.060 4.800 4.740 0.000 0.000 0.258 232 N C 0.490 176.015 175.510 0.025 0.000 1.219 232 N CA 0.180 53.239 53.050 0.015 0.000 0.902 232 N CB 1.523 40.017 38.487 0.011 0.000 1.076 232 N HN 0.120 nan 8.380 nan 0.000 0.455 233 L N 0.955 122.198 121.223 0.034 0.000 2.473 233 L HA 0.035 4.375 4.340 0.000 0.000 0.268 233 L C 1.294 178.203 176.870 0.065 0.000 1.215 233 L CA 0.105 54.978 54.840 0.056 0.000 0.823 233 L CB 0.330 42.429 42.059 0.067 0.000 1.099 233 L HN 0.483 nan 8.230 nan 0.000 0.483 234 E N 1.078 121.336 120.200 0.097 0.000 1.932 234 E HA 0.182 4.532 4.350 0.000 0.000 0.259 234 E C 0.190 176.871 176.600 0.134 0.000 1.099 234 E CA -0.462 55.987 56.400 0.080 0.000 0.970 234 E CB 0.403 30.149 29.700 0.076 0.000 1.143 234 E HN 0.680 nan 8.360 nan 0.000 0.441 235 G N 2.371 111.227 108.800 0.092 0.000 2.699 235 G HA2 -0.056 3.904 3.960 0.000 0.000 0.246 235 G HA3 -0.056 3.904 3.960 0.000 0.000 0.246 235 G C 1.027 175.952 174.900 0.041 0.000 1.219 235 G CA -0.486 44.686 45.100 0.121 0.000 0.866 235 G HN 0.592 nan 8.290 nan 0.000 0.572 236 L N 0.244 121.547 121.223 0.132 0.000 2.013 236 L HA -0.204 4.136 4.340 0.000 0.000 0.212 236 L C 2.712 179.579 176.870 -0.004 0.000 1.073 236 L CA 1.610 56.511 54.840 0.102 0.000 0.753 236 L CB -0.423 41.780 42.059 0.241 0.000 0.890 236 L HN 0.453 nan 8.230 nan 0.000 0.432 237 N N -0.244 118.464 118.700 0.013 0.000 2.289 237 N HA -0.185 4.556 4.740 0.000 0.000 0.184 237 N C 1.745 177.224 175.510 -0.052 0.000 1.016 237 N CA 0.957 53.996 53.050 -0.019 0.000 0.872 237 N CB -0.115 38.366 38.487 -0.011 0.000 0.973 237 N HN 0.164 nan 8.380 nan 0.000 0.433 238 K N 0.218 120.580 120.400 -0.063 0.000 2.098 238 K HA 0.139 4.459 4.320 0.000 0.000 0.203 238 K C 1.592 178.127 176.600 -0.109 0.000 1.051 238 K CA 0.575 56.819 56.287 -0.072 0.000 0.957 238 K CB -0.263 32.203 32.500 -0.057 0.000 0.738 238 K HN -0.080 nan 8.250 nan 0.000 0.447 239 V N 1.568 121.368 119.914 -0.190 0.000 2.323 239 V HA 0.020 4.140 4.120 0.000 0.000 0.244 239 V C 1.054 177.056 176.094 -0.154 0.000 1.041 239 V CA 0.922 63.078 62.300 -0.240 0.000 1.025 239 V CB -0.999 30.486 31.823 -0.562 0.000 0.656 239 V HN 0.411 nan 8.190 nan 0.000 0.451 240 A N 0.848 123.589 122.820 -0.132 0.000 2.603 240 A HA 0.075 4.395 4.320 0.000 0.000 0.235 240 A C 0.712 178.257 177.584 -0.066 0.000 1.035 240 A CA 0.598 52.585 52.037 -0.084 0.000 0.755 240 A CB -0.458 18.508 19.000 -0.057 0.000 0.954 240 A HN 0.450 nan 8.150 nan 0.000 0.511 241 T N 2.878 117.400 114.554 -0.053 0.000 2.834 241 T HA 0.421 4.771 4.350 0.000 0.000 0.298 241 T C 0.898 175.583 174.700 -0.026 0.000 0.966 241 T CA 0.487 62.563 62.100 -0.041 0.000 1.141 241 T CB 0.515 69.360 68.868 -0.039 0.000 0.905 241 T HN 1.201 nan 8.240 nan 0.000 0.535 242 A N 3.574 126.378 122.820 -0.027 0.000 2.555 242 A HA 0.185 4.505 4.320 0.000 0.000 0.233 242 A C 0.038 177.639 177.584 0.029 0.000 1.060 242 A CA -0.267 51.764 52.037 -0.010 0.000 0.759 242 A CB -0.273 18.715 19.000 -0.020 0.000 0.995 242 A HN 0.814 nan 8.150 nan 0.000 0.506 243 Y N 1.046 121.303 120.300 -0.072 0.000 2.480 243 Y HA 0.234 4.784 4.550 0.000 0.000 0.338 243 Y C 0.412 176.309 175.900 -0.006 0.000 1.220 243 Y CA 0.115 58.204 58.100 -0.019 0.000 1.430 243 Y CB 0.491 38.948 38.460 -0.005 0.000 1.311 243 Y HN 0.745 nan 8.280 nan 0.000 0.575 244 D N 3.368 123.301 120.400 -0.777 0.000 2.352 244 D HA 0.127 4.767 4.640 0.000 0.000 0.245 244 D C 0.639 176.501 176.300 -0.731 0.000 1.224 244 D CA 0.189 53.833 54.000 -0.594 0.000 0.879 244 D CB 0.902 41.455 40.800 -0.412 0.000 1.057 244 D HN 0.722 nan 8.370 nan 0.000 0.491 245 T N 1.161 115.526 114.554 -0.315 0.000 2.929 245 T HA -0.170 4.180 4.350 0.000 0.000 0.271 245 T C 1.911 176.535 174.700 -0.126 0.000 1.085 245 T CA 1.073 63.099 62.100 -0.123 0.000 1.125 245 T CB -0.070 68.786 68.868 -0.020 0.000 0.874 245 T HN 0.379 nan 8.240 nan 0.000 0.494 246 S N 0.804 116.406 115.700 -0.164 0.000 2.399 246 S HA 0.038 4.508 4.470 0.000 0.000 0.231 246 S C 1.897 176.403 174.600 -0.157 0.000 1.022 246 S CA 0.601 58.726 58.200 -0.125 0.000 0.983 246 S CB -0.438 62.699 63.200 -0.105 0.000 0.803 246 S HN 0.479 nan 8.310 nan 0.000 0.480 247 L N 1.370 122.444 121.223 -0.248 0.000 2.275 247 L HA -0.003 4.337 4.340 0.000 0.000 0.215 247 L C 0.460 177.078 176.870 -0.420 0.000 1.119 247 L CA 0.263 54.902 54.840 -0.336 0.000 0.790 247 L CB -0.567 41.271 42.059 -0.369 0.000 0.919 247 L HN 0.246 nan 8.230 nan 0.000 0.443 248 N N 1.525 120.117 118.700 -0.180 0.000 2.438 248 N HA 0.219 4.959 4.740 0.000 0.000 0.267 248 N C -0.072 175.428 175.510 -0.018 0.000 1.222 248 N CA 0.241 53.275 53.050 -0.027 0.000 0.930 248 N CB 1.090 39.642 38.487 0.109 0.000 1.083 248 N HN 0.089 nan 8.380 nan 0.000 0.476 249 A N 2.043 124.883 122.820 0.032 0.000 2.299 249 A HA 0.519 4.839 4.320 0.000 0.000 0.332 249 A C 0.213 177.841 177.584 0.074 0.000 1.131 249 A CA -0.635 51.429 52.037 0.044 0.000 0.844 249 A CB 0.601 19.635 19.000 0.056 0.000 1.251 249 A HN 0.479 nan 8.150 nan 0.000 0.486 250 T N 1.101 115.687 114.554 0.054 0.000 2.817 250 T HA 0.447 4.797 4.350 0.000 0.000 0.295 250 T C 1.061 175.798 174.700 0.062 0.000 0.958 250 T CA 1.452 63.584 62.100 0.054 0.000 1.157 250 T CB 0.270 69.161 68.868 0.038 0.000 0.898 250 T HN 2.055 nan 8.240 nan 0.000 0.536 251 G N 3.194 112.035 108.800 0.069 0.000 2.203 251 G HA2 -0.152 3.808 3.960 0.000 0.000 0.231 251 G HA3 -0.152 3.808 3.960 0.000 0.000 0.231 251 G C -0.518 174.433 174.900 0.086 0.000 1.058 251 G CA -0.701 44.439 45.100 0.066 0.000 0.781 251 G HN 0.679 nan 8.290 nan 0.000 0.496 252 D N 0.671 121.138 120.400 0.112 0.000 2.185 252 D HA 0.632 5.272 4.640 0.000 0.000 0.247 252 D C 1.116 177.496 176.300 0.133 0.000 1.027 252 D CA 0.611 54.694 54.000 0.138 0.000 0.861 252 D CB 1.626 42.550 40.800 0.206 0.000 1.202 252 D HN 0.389 nan 8.370 nan 0.000 0.453 253 T N -1.240 113.391 114.554 0.129 0.000 2.862 253 T HA 0.322 4.672 4.350 0.000 0.000 0.276 253 T C 1.282 176.084 174.700 0.171 0.000 0.974 253 T CA -0.637 61.542 62.100 0.131 0.000 0.966 253 T CB 1.330 70.269 68.868 0.118 0.000 1.072 253 T HN 0.226 nan 8.240 nan 0.000 0.538 254 R N 0.047 120.654 120.500 0.178 0.000 2.193 254 R HA -0.018 4.322 4.340 0.000 0.000 0.229 254 R C 2.555 179.008 176.300 0.255 0.000 1.110 254 R CA 1.089 57.343 56.100 0.257 0.000 0.988 254 R CB -0.740 29.633 30.300 0.121 0.000 0.871 254 R HN 0.803 nan 8.270 nan 0.000 0.458 255 A N 1.112 124.080 122.820 0.245 0.000 1.968 255 A HA -0.152 4.168 4.320 0.000 0.000 0.217 255 A C 1.349 179.131 177.584 0.330 0.000 1.169 255 A CA 1.560 53.806 52.037 0.348 0.000 0.638 255 A CB -0.184 19.043 19.000 0.379 0.000 0.812 255 A HN 0.180 nan 8.150 nan 0.000 0.446 256 D N 0.078 120.583 120.400 0.175 0.000 2.117 256 D HA -0.091 4.549 4.640 0.000 0.000 0.198 256 D C 1.749 177.910 176.300 -0.231 0.000 0.982 256 D CA 1.210 55.175 54.000 -0.059 0.000 0.828 256 D CB -0.231 40.554 40.800 -0.025 0.000 0.967 256 D HN 0.499 nan 8.370 nan 0.000 0.464 257 I N 0.278 120.858 120.570 0.016 0.000 2.163 257 I HA -0.265 3.905 4.170 0.000 0.000 0.243 257 I C 1.827 177.824 176.117 -0.201 0.000 1.085 257 I CA 0.767 62.079 61.300 0.021 0.000 1.347 257 I CB -0.235 37.694 38.000 -0.118 0.000 1.044 257 I HN 0.024 nan 8.210 nan 0.000 0.408 258 I N 1.157 121.587 120.570 -0.234 0.000 2.226 258 I HA -0.240 3.930 4.170 0.000 0.000 0.245 258 I C 2.699 178.755 176.117 -0.102 0.000 1.100 258 I CA 1.626 62.795 61.300 -0.219 0.000 1.374 258 I CB -0.813 37.191 38.000 0.007 0.000 1.057 258 I HN 0.141 nan 8.210 nan 0.000 0.413 259 A N -0.415 122.276 122.820 -0.216 0.000 1.933 259 A HA -0.239 4.081 4.320 0.000 0.000 0.218 259 A C 2.238 179.648 177.584 -0.290 0.000 1.175 259 A CA 1.672 53.344 52.037 -0.607 0.000 0.628 259 A CB -0.864 17.459 19.000 -1.128 0.000 0.814 259 A HN 0.455 nan 8.150 nan 0.000 0.444 260 H N -0.249 118.794 119.070 -0.045 0.000 2.321 260 H HA -0.026 4.530 4.556 0.000 0.000 0.300 260 H C 2.605 178.088 175.328 0.257 0.000 1.087 260 H CA 1.375 57.506 56.048 0.137 0.000 1.319 260 H CB -0.787 29.134 29.762 0.265 0.000 1.379 260 H HN 0.509 nan 8.280 nan 0.000 0.501 261 A N 1.285 124.334 122.820 0.382 0.000 1.908 261 A HA -0.151 4.169 4.320 0.000 0.000 0.218 261 A C 2.676 180.383 177.584 0.206 0.000 1.181 261 A CA 1.554 53.807 52.037 0.361 0.000 0.627 261 A CB -0.953 18.215 19.000 0.279 0.000 0.818 261 A HN 0.343 nan 8.150 nan 0.000 0.445 262 I N -1.723 118.924 120.570 0.130 0.000 2.335 262 I HA -0.297 3.873 4.170 0.000 0.000 0.251 262 I C 2.486 178.666 176.117 0.105 0.000 1.129 262 I CA 1.922 63.279 61.300 0.094 0.000 1.402 262 I CB -0.451 37.573 38.000 0.041 0.000 1.069 262 I HN 0.607 nan 8.210 nan 0.000 0.424 263 Y N 1.618 121.937 120.300 0.033 0.000 2.184 263 Y HA -0.248 4.302 4.550 0.000 0.000 0.290 263 Y C 2.617 178.546 175.900 0.047 0.000 1.129 263 Y CA 1.613 59.731 58.100 0.029 0.000 1.144 263 Y CB -0.617 37.859 38.460 0.027 0.000 0.995 263 Y HN 0.127 nan 8.280 nan 0.000 0.513 264 Q N -0.186 119.449 119.800 -0.274 0.000 2.297 264 Q HA -0.146 4.194 4.340 0.000 0.000 0.208 264 Q C 1.890 177.751 176.000 -0.230 0.000 0.981 264 Q CA 1.758 57.354 55.803 -0.344 0.000 0.876 264 Q CB -0.079 28.623 28.738 -0.060 0.000 0.921 264 Q HN 0.492 nan 8.270 nan 0.000 0.446 265 V N -0.182 119.662 119.914 -0.118 0.000 2.453 265 V HA -0.179 3.941 4.120 0.000 0.000 0.247 265 V C 2.037 178.096 176.094 -0.059 0.000 1.048 265 V CA 1.975 64.241 62.300 -0.057 0.000 1.049 265 V CB -0.592 31.228 31.823 -0.005 0.000 0.672 265 V HN 0.392 nan 8.190 nan 0.000 0.457 266 T N -0.193 114.296 114.554 -0.107 0.000 2.977 266 T HA -0.146 4.204 4.350 0.000 0.000 0.271 266 T C 1.513 176.148 174.700 -0.109 0.000 1.105 266 T CA 0.915 62.974 62.100 -0.069 0.000 1.116 266 T CB -0.276 68.588 68.868 -0.006 0.000 0.878 266 T HN 0.588 nan 8.240 nan 0.000 0.509 267 E N 1.397 121.465 120.200 -0.221 0.000 2.515 267 E HA -0.037 4.313 4.350 0.000 0.000 0.201 267 E C 1.759 178.331 176.600 -0.048 0.000 1.071 267 E CA 0.746 57.047 56.400 -0.164 0.000 0.880 267 E CB -0.024 29.537 29.700 -0.232 0.000 0.828 267 E HN 0.591 nan 8.360 nan 0.000 0.540 268 S N -0.548 115.157 115.700 0.009 0.000 2.578 268 S HA 0.136 4.606 4.470 0.000 0.000 0.231 268 S C 0.333 175.043 174.600 0.183 0.000 0.994 268 S CA -0.286 57.982 58.200 0.114 0.000 0.956 268 S CB 0.478 63.764 63.200 0.143 0.000 0.870 268 S HN 0.021 nan 8.310 nan 0.000 0.494 269 E N -0.591 119.633 120.200 0.041 0.000 3.286 269 E HA -0.147 4.203 4.350 0.000 0.000 0.292 269 E C -1.077 175.363 176.600 -0.267 0.000 0.928 269 E CA 0.831 57.171 56.400 -0.099 0.000 0.982 269 E CB -2.215 27.392 29.700 -0.155 0.000 1.500 269 E HN 0.730 nan 8.360 nan 0.000 0.441 270 F N 0.174 120.107 119.950 -0.029 0.000 2.482 270 F HA 0.426 4.953 4.527 0.000 0.000 0.331 270 F C 0.749 176.534 175.800 -0.025 0.000 1.115 270 F CA -0.465 57.518 58.000 -0.028 0.000 0.955 270 F CB 1.588 40.564 39.000 -0.040 0.000 1.136 270 F HN -0.099 nan 8.300 nan 0.000 0.452 271 S N 2.229 118.017 115.700 0.146 0.000 2.565 271 S HA 0.769 5.239 4.470 0.000 0.000 0.274 271 S C 0.070 174.733 174.600 0.106 0.000 1.309 271 S CA -0.887 57.372 58.200 0.099 0.000 1.043 271 S CB 1.360 64.603 63.200 0.070 0.000 0.939 271 S HN 0.830 nan 8.310 nan 0.000 0.504 272 A N 1.853 124.724 122.820 0.086 0.000 2.327 272 A HA 0.607 4.927 4.320 0.000 0.000 0.255 272 A C 1.078 178.730 177.584 0.114 0.000 1.099 272 A CA -0.103 51.984 52.037 0.083 0.000 0.801 272 A CB 0.164 19.222 19.000 0.097 0.000 1.062 272 A HN 1.715 nan 8.150 nan 0.000 0.496 273 S N -1.606 114.192 115.700 0.162 0.000 2.733 273 S HA 0.519 4.989 4.470 0.000 0.000 0.270 273 S C 0.356 175.077 174.600 0.202 0.000 1.062 273 S CA 0.462 58.767 58.200 0.175 0.000 1.256 273 S CB -0.164 63.140 63.200 0.173 0.000 1.187 273 S HN 2.149 nan 8.310 nan 0.000 0.666 274 G N 0.783 109.756 108.800 0.290 0.000 2.632 274 G HA2 0.597 4.557 3.960 0.000 0.000 0.292 274 G HA3 0.597 4.557 3.960 0.000 0.000 0.292 274 G C -1.996 173.055 174.900 0.252 0.000 1.465 274 G CA -0.809 44.411 45.100 0.200 0.000 0.824 274 G HN 0.281 nan 8.290 nan 0.000 0.509 275 I N 1.057 121.681 120.570 0.090 0.000 2.439 275 I HA 0.358 4.528 4.170 0.000 0.000 0.285 275 I C -0.383 175.736 176.117 0.003 0.000 1.021 275 I CA -1.056 60.305 61.300 0.101 0.000 1.091 275 I CB 2.134 40.174 38.000 0.066 0.000 1.242 275 I HN 0.149 nan 8.210 nan 0.000 0.439 276 V N 7.633 127.588 119.914 0.069 0.000 2.383 276 V HA 0.515 4.635 4.120 0.000 0.000 0.275 276 V C 0.038 176.196 176.094 0.107 0.000 1.036 276 V CA -0.245 62.065 62.300 0.016 0.000 0.889 276 V CB 1.291 33.113 31.823 -0.001 0.000 0.985 276 V HN 0.495 nan 8.190 nan 0.000 0.459 277 L N 3.456 124.714 121.223 0.059 0.000 2.415 277 L HA 0.564 4.904 4.340 0.000 0.000 0.256 277 L C -0.229 176.711 176.870 0.116 0.000 1.010 277 L CA -0.771 54.157 54.840 0.147 0.000 0.826 277 L CB 2.252 44.411 42.059 0.166 0.000 1.405 277 L HN 0.494 nan 8.230 nan 0.000 0.410 278 N N 1.677 120.469 118.700 0.153 0.000 2.497 278 N HA 0.167 4.907 4.740 0.000 0.000 0.271 278 N C -2.023 173.574 175.510 0.144 0.000 1.142 278 N CA -1.466 51.654 53.050 0.117 0.000 0.965 278 N CB 1.926 40.478 38.487 0.108 0.000 1.077 278 N HN 0.273 nan 8.380 nan 0.000 0.462 279 P HA -0.170 nan 4.420 nan 0.000 0.218 279 P C 1.297 178.687 177.300 0.151 0.000 1.152 279 P CA 1.180 64.382 63.100 0.169 0.000 0.857 279 P CB 0.300 32.052 31.700 0.088 0.000 0.787 280 R N -0.276 120.277 120.500 0.089 0.000 2.083 280 R HA -0.131 4.209 4.340 0.000 0.000 0.237 280 R C 1.725 178.072 176.300 0.077 0.000 1.137 280 R CA 1.613 57.750 56.100 0.062 0.000 0.951 280 R CB -1.207 29.114 30.300 0.036 0.000 0.851 280 R HN 0.309 nan 8.270 nan 0.000 0.434 281 D N -0.683 119.758 120.400 0.068 0.000 2.103 281 D HA -0.197 4.443 4.640 0.000 0.000 0.199 281 D C 1.696 178.037 176.300 0.069 0.000 0.978 281 D CA 0.590 54.588 54.000 -0.005 0.000 0.829 281 D CB -0.490 40.264 40.800 -0.077 0.000 0.981 281 D HN 0.397 nan 8.370 nan 0.000 0.464 282 W N 1.666 122.950 121.300 -0.026 0.000 2.350 282 W HA -0.274 4.386 4.660 0.000 0.000 0.289 282 W C 2.055 178.560 176.519 -0.024 0.000 1.215 282 W CA 1.226 58.550 57.345 -0.035 0.000 1.236 282 W CB -0.141 29.308 29.460 -0.017 0.000 1.130 282 W HN 0.114 nan 8.180 nan 0.000 0.541 283 H N 1.033 119.965 119.070 -0.230 0.000 2.276 283 H HA -0.133 4.423 4.556 0.000 0.000 0.301 283 H C 2.065 177.220 175.328 -0.289 0.000 1.073 283 H CA 2.518 58.382 56.048 -0.307 0.000 1.311 283 H CB -0.705 28.990 29.762 -0.112 0.000 1.379 283 H HN -0.033 nan 8.280 nan 0.000 0.494 284 N N 0.247 118.845 118.700 -0.170 0.000 2.348 284 N HA -0.125 4.615 4.740 0.000 0.000 0.185 284 N C 1.982 177.354 175.510 -0.231 0.000 1.019 284 N CA 1.251 54.184 53.050 -0.195 0.000 0.880 284 N CB -0.005 38.421 38.487 -0.102 0.000 0.965 284 N HN 0.482 nan 8.380 nan 0.000 0.437 285 I N 0.730 121.130 120.570 -0.282 0.000 2.277 285 I HA -0.121 4.049 4.170 0.000 0.000 0.243 285 I C 2.285 178.079 176.117 -0.538 0.000 1.094 285 I CA 0.604 61.747 61.300 -0.262 0.000 1.393 285 I CB -0.275 37.652 38.000 -0.121 0.000 1.078 285 I HN 0.012 nan 8.210 nan 0.000 0.417 286 A N 0.840 123.064 122.820 -0.992 0.000 2.019 286 A HA -0.059 4.261 4.320 0.000 0.000 0.219 286 A C 1.828 179.132 177.584 -0.467 0.000 1.164 286 A CA 1.070 52.400 52.037 -1.179 0.000 0.644 286 A CB -0.663 17.661 19.000 -1.126 0.000 0.805 286 A HN 0.429 nan 8.150 nan 0.000 0.449 287 L N 0.589 121.592 121.223 -0.367 0.000 3.001 287 L HA 0.287 4.627 4.340 0.000 0.000 0.234 287 L C -0.428 176.422 176.870 -0.033 0.000 1.321 287 L CA -0.388 54.381 54.840 -0.118 0.000 1.138 287 L CB -0.423 41.490 42.059 -0.243 0.000 1.503 287 L HN 0.255 nan 8.230 nan 0.000 0.487 288 L N 0.702 121.942 121.223 0.027 0.000 2.399 288 L HA 0.380 4.720 4.340 0.000 0.000 0.266 288 L C 0.097 176.928 176.870 -0.066 0.000 1.114 288 L CA -0.172 54.674 54.840 0.009 0.000 0.804 288 L CB 1.242 43.366 42.059 0.108 0.000 1.146 288 L HN 0.252 nan 8.230 nan 0.000 0.451 289 K N 0.459 120.780 120.400 -0.133 0.000 2.443 289 K HA 0.407 4.727 4.320 0.000 0.000 0.251 289 K C -1.362 175.170 176.600 -0.113 0.000 0.972 289 K CA -0.941 55.224 56.287 -0.203 0.000 0.833 289 K CB 1.975 34.285 32.500 -0.317 0.000 1.317 289 K HN 0.550 nan 8.250 nan 0.000 0.441 290 D N -0.492 119.843 120.400 -0.107 0.000 2.539 290 D HA 0.131 4.771 4.640 0.000 0.000 0.276 290 D C 0.379 176.639 176.300 -0.066 0.000 1.206 290 D CA -0.541 53.419 54.000 -0.067 0.000 1.081 290 D CB 0.270 41.038 40.800 -0.054 0.000 1.142 290 D HN 0.312 nan 8.370 nan 0.000 0.595 291 N N -0.701 117.972 118.700 -0.045 0.000 2.223 291 N HA -0.113 4.627 4.740 0.000 0.000 0.185 291 N C 1.254 176.737 175.510 -0.046 0.000 1.016 291 N CA 0.992 54.019 53.050 -0.040 0.000 0.863 291 N CB -0.068 38.404 38.487 -0.025 0.000 0.983 291 N HN 0.478 nan 8.380 nan 0.000 0.429 292 E N -1.260 118.912 120.200 -0.047 0.000 2.072 292 E HA -0.017 4.333 4.350 0.000 0.000 0.191 292 E C 1.179 177.742 176.600 -0.063 0.000 0.985 292 E CA 1.113 57.485 56.400 -0.046 0.000 0.801 292 E CB 0.007 29.684 29.700 -0.038 0.000 0.750 292 E HN 0.486 nan 8.360 nan 0.000 0.452 293 G N 0.199 108.943 108.800 -0.093 0.000 2.421 293 G HA2 -0.144 3.816 3.960 0.000 0.000 0.188 293 G HA3 -0.144 3.816 3.960 0.000 0.000 0.188 293 G C 0.238 175.016 174.900 -0.203 0.000 1.001 293 G CA -0.548 44.467 45.100 -0.141 0.000 0.693 293 G HN -0.090 nan 8.290 nan 0.000 0.479 294 R N 0.114 120.538 120.500 -0.128 0.000 2.734 294 R HA 0.317 4.657 4.340 0.000 0.000 0.266 294 R C -0.190 176.023 176.300 -0.145 0.000 1.044 294 R CA -0.113 55.937 56.100 -0.084 0.000 1.128 294 R CB -0.028 30.258 30.300 -0.023 0.000 1.010 294 R HN 0.309 nan 8.270 nan 0.000 0.461 295 Y N 1.690 121.959 120.300 -0.052 0.000 2.346 295 Y HA -0.010 4.540 4.550 0.000 0.000 0.330 295 Y C 1.884 177.760 175.900 -0.040 0.000 1.178 295 Y CA -0.262 57.810 58.100 -0.047 0.000 1.331 295 Y CB 0.518 38.937 38.460 -0.068 0.000 1.253 295 Y HN 0.350 nan 8.280 nan 0.000 0.529 296 I N 1.222 121.860 120.570 0.113 0.000 2.233 296 I HA -0.239 3.931 4.170 0.000 0.000 0.243 296 I C 1.627 177.657 176.117 -0.145 0.000 1.093 296 I CA 1.440 62.713 61.300 -0.045 0.000 1.380 296 I CB -0.950 36.990 38.000 -0.101 0.000 1.067 296 I HN 0.595 nan 8.210 nan 0.000 0.413 297 F N 0.882 120.813 119.950 -0.030 0.000 2.473 297 F HA 0.381 4.908 4.527 0.000 0.000 0.294 297 F C 1.267 177.045 175.800 -0.037 0.000 1.103 297 F CA 0.457 58.428 58.000 -0.047 0.000 1.442 297 F CB -0.135 38.828 39.000 -0.062 0.000 1.097 297 F HN 0.124 nan 8.300 nan 0.000 0.547 298 G N -0.722 108.154 108.800 0.125 0.000 2.380 298 G HA2 0.407 4.367 3.960 0.000 0.000 0.305 298 G HA3 0.407 4.367 3.960 0.000 0.000 0.305 298 G C -0.463 174.389 174.900 -0.081 0.000 1.672 298 G CA -0.535 44.577 45.100 0.020 0.000 0.904 298 G HN 0.292 nan 8.290 nan 0.000 0.686 299 G N 0.982 109.746 108.800 -0.060 0.000 2.614 299 G HA2 0.449 4.409 3.960 0.000 0.000 0.239 299 G HA3 0.449 4.409 3.960 0.000 0.000 0.239 299 G C -0.662 174.071 174.900 -0.277 0.000 1.240 299 G CA -0.663 44.371 45.100 -0.110 0.000 0.842 299 G HN 0.427 nan 8.290 nan 0.000 0.584 300 P HA -0.162 nan 4.420 nan 0.000 0.221 300 P C 1.678 178.848 177.300 -0.217 0.000 1.141 300 P CA 0.894 63.770 63.100 -0.373 0.000 0.794 300 P CB 0.266 31.809 31.700 -0.262 0.000 0.764 301 Q N -0.614 119.101 119.800 -0.142 0.000 2.135 301 Q HA -0.021 4.319 4.340 0.000 0.000 0.204 301 Q C 0.499 176.458 176.000 -0.068 0.000 0.981 301 Q CA 1.350 57.103 55.803 -0.082 0.000 0.856 301 Q CB -0.294 28.413 28.738 -0.052 0.000 0.902 301 Q HN 0.192 nan 8.270 nan 0.000 0.425 302 A N -1.578 121.192 122.820 -0.083 0.000 2.594 302 A HA 0.509 4.829 4.320 0.000 0.000 0.295 302 A C -1.626 175.944 177.584 -0.023 0.000 1.071 302 A CA -0.746 51.277 52.037 -0.024 0.000 0.685 302 A CB 0.503 19.510 19.000 0.013 0.000 1.285 302 A HN 0.230 nan 8.150 nan 0.000 0.405 303 F N 1.349 121.262 119.950 -0.062 0.000 2.396 303 F HA 0.434 4.961 4.527 0.000 0.000 0.343 303 F C 1.351 177.136 175.800 -0.024 0.000 1.104 303 F CA 0.184 58.144 58.000 -0.067 0.000 1.161 303 F CB 1.308 40.277 39.000 -0.051 0.000 1.146 303 F HN 0.645 nan 8.300 nan 0.000 0.522 304 T N 3.841 118.663 114.554 0.446 0.000 2.930 304 T HA 0.147 4.497 4.350 0.000 0.000 0.306 304 T C 0.180 175.038 174.700 0.263 0.000 1.045 304 T CA -0.705 61.573 62.100 0.297 0.000 1.134 304 T CB 0.264 69.313 68.868 0.302 0.000 0.961 304 T HN 0.718 nan 8.240 nan 0.000 0.545 305 S N 4.446 120.267 115.700 0.201 0.000 2.600 305 S HA 0.197 4.667 4.470 0.000 0.000 0.265 305 S C 0.449 175.189 174.600 0.232 0.000 1.325 305 S CA -0.845 57.447 58.200 0.155 0.000 1.002 305 S CB 0.305 63.567 63.200 0.105 0.000 0.921 305 S HN 0.754 nan 8.310 nan 0.000 0.554 306 N N 1.394 120.186 118.700 0.154 0.000 3.103 306 N HA 0.294 5.034 4.740 0.000 0.000 0.305 306 N C -0.784 174.715 175.510 -0.017 0.000 1.232 306 N CA 0.324 53.427 53.050 0.088 0.000 1.190 306 N CB -0.791 37.658 38.487 -0.063 0.000 1.461 306 N HN 0.560 nan 8.380 nan 0.000 0.538 307 I N 0.496 121.125 120.570 0.099 0.000 2.802 307 I HA 0.414 4.584 4.170 0.000 0.000 0.298 307 I C -0.579 175.634 176.117 0.159 0.000 1.176 307 I CA -0.593 60.751 61.300 0.072 0.000 1.025 307 I CB 2.557 40.608 38.000 0.084 0.000 1.243 307 I HN -0.015 nan 8.210 nan 0.000 0.424 308 M N 5.277 124.941 119.600 0.107 0.000 2.255 308 M HA 0.236 4.716 4.480 0.000 0.000 0.275 308 M C -1.621 174.767 176.300 0.146 0.000 1.050 308 M CA -0.074 55.286 55.300 0.100 0.000 0.978 308 M CB 1.421 34.145 32.600 0.207 0.000 1.761 308 M HN 0.720 nan 8.290 nan 0.000 0.479 309 W N 3.266 124.636 121.300 0.117 0.000 4.849 309 W HA -0.206 4.454 4.660 0.000 0.000 0.358 309 W C 1.077 177.633 176.519 0.063 0.000 1.331 309 W CA 1.090 58.477 57.345 0.070 0.000 0.844 309 W CB -2.123 27.377 29.460 0.067 0.000 2.434 309 W HN 1.171 nan 8.180 nan 0.000 1.458 310 G N -1.402 107.511 108.800 0.189 0.000 2.205 310 G HA2 -0.326 3.634 3.960 0.000 0.000 0.261 310 G HA3 -0.326 3.634 3.960 0.000 0.000 0.261 310 G C 0.074 175.050 174.900 0.126 0.000 0.980 310 G CA 0.227 45.410 45.100 0.139 0.000 0.632 310 G HN 0.378 nan 8.290 nan 0.000 0.533 311 L N 1.019 122.333 121.223 0.151 0.000 2.317 311 L HA 0.477 4.817 4.340 0.000 0.000 0.281 311 L C -2.215 174.694 176.870 0.065 0.000 1.024 311 L CA -2.389 52.522 54.840 0.118 0.000 0.810 311 L CB 1.923 44.074 42.059 0.153 0.000 1.240 311 L HN -0.169 nan 8.230 nan 0.000 0.427 312 P HA 0.042 nan 4.420 nan 0.000 0.268 312 P C -0.790 176.451 177.300 -0.097 0.000 1.204 312 P CA -0.116 62.965 63.100 -0.032 0.000 0.768 312 P CB 0.753 32.437 31.700 -0.026 0.000 0.842 313 V N 4.836 124.618 119.914 -0.220 0.000 2.439 313 V HA 0.223 4.343 4.120 0.000 0.000 0.282 313 V C 0.267 176.134 176.094 -0.379 0.000 1.039 313 V CA -0.428 61.631 62.300 -0.401 0.000 0.913 313 V CB 1.802 33.084 31.823 -0.902 0.000 0.983 313 V HN 0.205 nan 8.190 nan 0.000 0.460 314 V N 7.120 126.849 119.914 -0.307 0.000 2.284 314 V HA 0.333 4.453 4.120 0.000 0.000 0.274 314 V C -2.534 173.430 176.094 -0.217 0.000 1.023 314 V CA -1.693 60.463 62.300 -0.239 0.000 0.808 314 V CB 1.369 33.073 31.823 -0.199 0.000 1.035 314 V HN 0.770 nan 8.190 nan 0.000 0.445 315 P HA 0.463 nan 4.420 nan 0.000 0.292 315 P C -0.482 176.790 177.300 -0.046 0.000 1.326 315 P CA 0.015 63.049 63.100 -0.110 0.000 0.787 315 P CB 0.887 32.549 31.700 -0.063 0.000 0.903 316 T N 2.833 117.376 114.554 -0.019 0.000 2.916 316 T HA 0.227 4.577 4.350 0.000 0.000 0.298 316 T C 0.872 175.580 174.700 0.013 0.000 1.031 316 T CA -0.783 61.311 62.100 -0.010 0.000 0.993 316 T CB 1.856 70.706 68.868 -0.030 0.000 1.045 316 T HN 0.175 nan 8.240 nan 0.000 0.454 317 K N 1.290 121.700 120.400 0.016 0.000 2.442 317 K HA 0.009 4.329 4.320 0.000 0.000 0.198 317 K C 2.105 178.714 176.600 0.015 0.000 1.044 317 K CA 0.752 57.051 56.287 0.021 0.000 0.948 317 K CB -0.049 32.463 32.500 0.020 0.000 0.762 317 K HN 0.625 nan 8.250 nan 0.000 0.472 318 A N 1.114 123.937 122.820 0.006 0.000 2.119 318 A HA -0.110 4.210 4.320 0.000 0.000 0.217 318 A C 1.184 178.775 177.584 0.011 0.000 1.153 318 A CA 0.579 52.615 52.037 -0.001 0.000 0.692 318 A CB -0.086 18.905 19.000 -0.014 0.000 0.799 318 A HN 0.186 nan 8.150 nan 0.000 0.458 319 Q N 0.539 120.353 119.800 0.024 0.000 2.294 319 Q HA 0.579 4.919 4.340 0.000 0.000 0.257 319 Q C -0.109 175.926 176.000 0.057 0.000 0.955 319 Q CA 0.139 55.969 55.803 0.044 0.000 0.936 319 Q CB 0.810 29.585 28.738 0.061 0.000 1.188 319 Q HN 0.416 nan 8.270 nan 0.000 0.420 320 A N 3.599 126.451 122.820 0.055 0.000 2.520 320 A HA 0.475 4.796 4.320 0.000 0.000 0.235 320 A C 0.005 177.643 177.584 0.090 0.000 1.065 320 A CA 0.266 52.339 52.037 0.059 0.000 0.764 320 A CB -0.145 18.883 19.000 0.047 0.000 1.002 320 A HN 0.976 nan 8.150 nan 0.000 0.502 321 A N 1.308 124.177 122.820 0.081 0.000 2.492 321 A HA 0.500 4.820 4.320 0.000 0.000 0.254 321 A C 1.546 179.213 177.584 0.137 0.000 1.091 321 A CA 0.684 52.778 52.037 0.095 0.000 0.768 321 A CB -0.813 18.226 19.000 0.065 0.000 1.028 321 A HN 2.774 nan 8.150 nan 0.000 0.498 322 G N 2.205 111.128 108.800 0.204 0.000 2.141 322 G HA2 -0.150 3.810 3.960 0.000 0.000 0.242 322 G HA3 -0.150 3.810 3.960 0.000 0.000 0.242 322 G C 0.229 175.411 174.900 0.470 0.000 0.982 322 G CA 0.417 45.737 45.100 0.367 0.000 0.662 322 G HN 1.265 nan 8.290 nan 0.000 0.527 323 T N 0.488 115.255 114.554 0.355 0.000 2.861 323 T HA 0.690 5.040 4.350 0.000 0.000 0.287 323 T C -0.554 174.320 174.700 0.291 0.000 1.003 323 T CA -0.053 62.155 62.100 0.180 0.000 0.977 323 T CB 1.736 70.639 68.868 0.058 0.000 0.996 323 T HN 1.009 nan 8.240 nan 0.000 0.448 324 F N -0.562 119.438 119.950 0.085 0.000 2.588 324 F HA 0.883 5.410 4.527 0.000 0.000 0.314 324 F C -0.679 175.151 175.800 0.050 0.000 1.069 324 F CA -0.932 57.123 58.000 0.091 0.000 0.931 324 F CB 1.532 40.584 39.000 0.088 0.000 1.260 324 F HN 0.369 nan 8.300 nan 0.000 0.465 325 T N 2.449 117.190 114.554 0.312 0.000 2.928 325 T HA 0.662 5.012 4.350 0.000 0.000 0.296 325 T C -1.322 173.620 174.700 0.403 0.000 1.000 325 T CA -0.624 61.636 62.100 0.267 0.000 0.989 325 T CB 1.701 70.710 68.868 0.234 0.000 1.005 325 T HN 0.641 nan 8.240 nan 0.000 0.442 326 V N 1.676 121.799 119.914 0.348 0.000 2.789 326 V HA 1.029 5.149 4.120 0.000 0.000 0.311 326 V C 0.367 176.487 176.094 0.043 0.000 1.073 326 V CA -0.407 62.079 62.300 0.310 0.000 0.921 326 V CB 1.931 33.906 31.823 0.253 0.000 1.009 326 V HN 1.240 nan 8.190 nan 0.000 0.426 327 G N 1.761 110.493 108.800 -0.113 0.000 2.321 327 G HA2 0.497 4.457 3.960 0.000 0.000 0.296 327 G HA3 0.497 4.457 3.960 0.000 0.000 0.296 327 G C -0.344 174.296 174.900 -0.433 0.000 1.287 327 G CA -0.032 44.802 45.100 -0.444 0.000 0.846 327 G HN 1.123 nan 8.290 nan 0.000 0.508 328 G N -0.181 108.396 108.800 -0.372 0.000 4.126 328 G HA2 0.486 4.446 3.960 0.000 0.000 0.282 328 G HA3 0.486 4.446 3.960 0.000 0.000 0.282 328 G C 0.774 175.575 174.900 -0.165 0.000 1.221 328 G CA -0.250 44.765 45.100 -0.141 0.000 1.527 328 G HN 0.390 nan 8.290 nan 0.000 0.612 329 F N 1.184 121.132 119.950 -0.004 0.000 2.147 329 F HA -0.205 4.322 4.527 0.000 0.000 0.301 329 F C 2.572 178.343 175.800 -0.047 0.000 1.084 329 F CA 1.445 59.435 58.000 -0.017 0.000 1.268 329 F CB -0.016 38.981 39.000 -0.004 0.000 1.009 329 F HN 0.458 nan 8.300 nan 0.000 0.486 330 D N -0.234 120.257 120.400 0.152 0.000 2.403 330 D HA -0.216 4.424 4.640 0.000 0.000 0.227 330 D C 1.435 177.717 176.300 -0.030 0.000 0.995 330 D CA 1.081 55.109 54.000 0.046 0.000 0.928 330 D CB -0.236 40.593 40.800 0.048 0.000 0.887 330 D HN 0.471 nan 8.370 nan 0.000 0.529 331 M N -1.253 118.308 119.600 -0.065 0.000 3.401 331 M HA 0.335 4.815 4.480 0.000 0.000 0.488 331 M C 0.420 176.567 176.300 -0.254 0.000 1.561 331 M CA -0.060 55.150 55.300 -0.149 0.000 0.745 331 M CB 0.962 33.522 32.600 -0.067 0.000 1.531 331 M HN 0.019 nan 8.290 nan 0.000 0.548 332 A N -0.456 122.247 122.820 -0.195 0.000 2.026 332 A HA 0.564 4.884 4.320 0.000 0.000 0.201 332 A C 0.610 178.180 177.584 -0.022 0.000 1.318 332 A CA 0.396 52.322 52.037 -0.185 0.000 0.857 332 A CB 0.475 19.350 19.000 -0.209 0.000 0.939 332 A HN 0.355 nan 8.150 nan 0.000 0.476 333 S N -1.274 114.428 115.700 0.004 0.000 2.618 333 S HA 0.619 5.089 4.470 0.000 0.000 0.277 333 S C -1.004 173.614 174.600 0.031 0.000 1.138 333 S CA -0.582 57.677 58.200 0.099 0.000 0.844 333 S CB 1.820 65.024 63.200 0.006 0.000 1.127 333 S HN 0.471 nan 8.310 nan 0.000 0.474 334 Q N 1.189 121.076 119.800 0.144 0.000 2.315 334 Q HA 0.620 4.960 4.340 0.000 0.000 0.273 334 Q C -1.967 173.993 176.000 -0.067 0.000 1.053 334 Q CA -0.602 55.187 55.803 -0.023 0.000 0.817 334 Q CB 1.669 30.376 28.738 -0.052 0.000 1.326 334 Q HN 0.513 nan 8.270 nan 0.000 0.423 335 V N 3.437 123.229 119.914 -0.202 0.000 2.432 335 V HA 0.370 4.490 4.120 0.000 0.000 0.275 335 V C -1.020 174.921 176.094 -0.254 0.000 1.043 335 V CA -0.246 61.983 62.300 -0.118 0.000 0.925 335 V CB 0.535 32.310 31.823 -0.081 0.000 0.985 335 V HN 0.676 nan 8.190 nan 0.000 0.466 336 W N 2.758 124.063 121.300 0.008 0.000 2.361 336 W HA 0.468 5.128 4.660 0.000 0.000 0.314 336 W C -0.118 176.407 176.519 0.009 0.000 1.041 336 W CA -0.621 56.733 57.345 0.014 0.000 1.241 336 W CB 0.985 30.458 29.460 0.022 0.000 1.279 336 W HN 0.473 nan 8.180 nan 0.000 0.436 337 D N 3.097 123.605 120.400 0.179 0.000 2.313 337 D HA 0.094 4.734 4.640 0.000 0.000 0.239 337 D C 1.217 177.593 176.300 0.127 0.000 1.142 337 D CA -0.259 53.810 54.000 0.115 0.000 0.847 337 D CB 1.889 42.722 40.800 0.054 0.000 1.082 337 D HN 0.311 nan 8.370 nan 0.000 0.480 338 R N 3.215 123.777 120.500 0.104 0.000 2.066 338 R HA 0.123 4.463 4.340 0.000 0.000 0.224 338 R C 0.347 176.683 176.300 0.060 0.000 1.122 338 R CA 0.971 57.120 56.100 0.081 0.000 0.974 338 R CB 0.258 30.596 30.300 0.062 0.000 0.871 338 R HN 0.498 nan 8.270 nan 0.000 0.435 339 M N 1.105 120.735 119.600 0.051 0.000 2.271 339 M HA 0.308 4.788 4.480 0.000 0.000 0.285 339 M C -1.587 174.734 176.300 0.036 0.000 1.059 339 M CA -0.770 54.554 55.300 0.040 0.000 0.940 339 M CB 1.887 34.508 32.600 0.035 0.000 1.636 339 M HN 0.043 nan 8.290 nan 0.000 0.460 340 D N 2.593 123.012 120.400 0.032 0.000 2.371 340 D HA 0.262 4.902 4.640 0.000 0.000 0.242 340 D C -0.047 176.270 176.300 0.028 0.000 1.218 340 D CA 0.169 54.185 54.000 0.026 0.000 0.945 340 D CB 0.932 41.745 40.800 0.022 0.000 1.137 340 D HN 0.777 nan 8.370 nan 0.000 0.464 341 A N 0.929 123.764 122.820 0.026 0.000 2.515 341 A HA 0.337 4.657 4.320 0.000 0.000 0.263 341 A C 0.119 177.724 177.584 0.036 0.000 1.096 341 A CA 0.304 52.361 52.037 0.033 0.000 0.769 341 A CB -0.111 18.907 19.000 0.031 0.000 1.040 341 A HN 0.384 nan 8.150 nan 0.000 0.505 342 T N 1.731 116.310 114.554 0.042 0.000 2.907 342 T HA 0.581 4.931 4.350 0.000 0.000 0.292 342 T C -0.658 174.070 174.700 0.047 0.000 1.043 342 T CA -0.448 61.675 62.100 0.039 0.000 1.003 342 T CB 1.710 70.598 68.868 0.034 0.000 1.084 342 T HN 0.457 nan 8.240 nan 0.000 0.483 343 V N 2.391 122.329 119.914 0.041 0.000 2.531 343 V HA 0.538 4.658 4.120 0.000 0.000 0.301 343 V C -0.416 175.699 176.094 0.036 0.000 1.034 343 V CA -0.751 61.574 62.300 0.042 0.000 0.865 343 V CB 1.748 33.593 31.823 0.036 0.000 0.995 343 V HN 0.869 nan 8.190 nan 0.000 0.424 344 E N 2.384 122.607 120.200 0.038 0.000 2.343 344 E HA 0.742 5.092 4.350 0.000 0.000 0.270 344 E C -1.324 175.295 176.600 0.032 0.000 0.895 344 E CA -0.833 55.584 56.400 0.030 0.000 0.767 344 E CB 3.053 32.768 29.700 0.024 0.000 1.248 344 E HN 0.592 nan 8.360 nan 0.000 0.440 345 V N -1.186 118.744 119.914 0.027 0.000 2.769 345 V HA 0.809 4.929 4.120 0.000 0.000 0.312 345 V C -0.523 175.582 176.094 0.019 0.000 1.061 345 V CA -0.602 61.716 62.300 0.029 0.000 0.931 345 V CB 1.822 33.665 31.823 0.034 0.000 1.010 345 V HN 0.533 nan 8.190 nan 0.000 0.433 346 S N 2.377 118.087 115.700 0.017 0.000 2.647 346 S HA 0.551 5.021 4.470 0.000 0.000 0.300 346 S C 0.428 175.042 174.600 0.024 0.000 1.129 346 S CA -0.772 57.432 58.200 0.007 0.000 1.029 346 S CB 1.851 65.040 63.200 -0.019 0.000 1.007 346 S HN 0.818 nan 8.310 nan 0.000 0.484 347 R N 2.568 123.090 120.500 0.038 0.000 2.223 347 R HA 0.175 4.515 4.340 0.000 0.000 0.198 347 R C 0.494 176.858 176.300 0.107 0.000 0.984 347 R CA 0.741 56.889 56.100 0.081 0.000 1.018 347 R CB 0.108 30.470 30.300 0.103 0.000 0.945 347 R HN 0.718 nan 8.270 nan 0.000 0.479 348 E N 0.492 120.714 120.200 0.038 0.000 2.476 348 E HA -0.009 4.341 4.350 0.000 0.000 0.196 348 E C -0.537 176.058 176.600 -0.007 0.000 1.029 348 E CA -0.234 56.170 56.400 0.007 0.000 0.896 348 E CB 0.273 29.918 29.700 -0.092 0.000 1.012 348 E HN 0.104 nan 8.360 nan 0.000 0.475 349 D N 1.531 121.922 120.400 -0.016 0.000 2.412 349 D HA -0.017 4.623 4.640 0.000 0.000 0.257 349 D C 0.407 176.677 176.300 -0.051 0.000 1.217 349 D CA 0.445 54.410 54.000 -0.058 0.000 0.897 349 D CB 0.253 40.994 40.800 -0.099 0.000 1.132 349 D HN 0.029 nan 8.370 nan 0.000 0.493 350 R N 2.341 122.808 120.500 -0.056 0.000 3.835 350 R HA -0.299 4.041 4.340 0.000 0.000 0.455 350 R C 0.415 176.720 176.300 0.007 0.000 0.241 350 R CA 1.919 57.996 56.100 -0.039 0.000 1.439 350 R CB -1.311 28.948 30.300 -0.069 0.000 0.987 350 R HN 0.725 nan 8.270 nan 0.000 0.570 351 D N 0.494 120.902 120.400 0.015 0.000 2.325 351 D HA 0.078 4.718 4.640 0.000 0.000 0.234 351 D C 0.613 176.948 176.300 0.059 0.000 1.122 351 D CA 0.091 54.118 54.000 0.045 0.000 0.850 351 D CB -0.192 40.626 40.800 0.030 0.000 0.921 351 D HN 0.264 nan 8.370 nan 0.000 0.513 352 N N 0.057 118.794 118.700 0.061 0.000 2.166 352 N HA -0.128 4.612 4.740 0.000 0.000 0.186 352 N C 0.917 176.492 175.510 0.108 0.000 1.019 352 N CA 0.608 53.699 53.050 0.069 0.000 0.856 352 N CB -0.361 38.161 38.487 0.058 0.000 0.993 352 N HN 0.269 nan 8.380 nan 0.000 0.426 353 F N 0.680 120.624 119.950 -0.010 0.000 2.186 353 F HA -0.082 4.445 4.527 0.000 0.000 0.299 353 F C 1.892 177.690 175.800 -0.002 0.000 1.090 353 F CA 0.868 58.864 58.000 -0.006 0.000 1.307 353 F CB -0.213 38.782 39.000 -0.009 0.000 1.019 353 F HN -0.172 nan 8.300 nan 0.000 0.489 354 V N 0.063 119.975 119.914 -0.004 0.000 2.407 354 V HA -0.191 3.929 4.120 0.000 0.000 0.245 354 V C 2.070 178.111 176.094 -0.089 0.000 1.041 354 V CA 1.694 63.941 62.300 -0.088 0.000 1.040 354 V CB -0.591 31.239 31.823 0.012 0.000 0.671 354 V HN 0.166 nan 8.190 nan 0.000 0.455 355 K N 0.131 120.510 120.400 -0.035 0.000 2.525 355 K HA 0.051 4.371 4.320 0.000 0.000 0.192 355 K C 0.170 176.747 176.600 -0.038 0.000 1.029 355 K CA 0.094 56.366 56.287 -0.025 0.000 1.029 355 K CB -0.127 32.376 32.500 0.005 0.000 0.814 355 K HN 0.406 nan 8.250 nan 0.000 0.503 356 N N 1.071 119.728 118.700 -0.072 0.000 2.727 356 N HA -0.166 4.574 4.740 0.000 0.000 0.251 356 N C -0.653 174.846 175.510 -0.017 0.000 1.040 356 N CA 0.987 53.994 53.050 -0.071 0.000 0.712 356 N CB -0.468 37.972 38.487 -0.079 0.000 0.912 356 N HN 0.184 nan 8.380 nan 0.000 0.545 357 M N 0.078 119.684 119.600 0.009 0.000 2.852 357 M HA 0.602 5.082 4.480 0.000 0.000 0.301 357 M C -0.110 176.219 176.300 0.049 0.000 1.229 357 M CA -0.742 54.578 55.300 0.034 0.000 0.832 357 M CB 1.475 34.103 32.600 0.046 0.000 1.726 357 M HN 0.109 nan 8.290 nan 0.000 0.497 358 L N 0.279 121.537 121.223 0.058 0.000 2.562 358 L HA 0.506 4.846 4.340 0.000 0.000 0.266 358 L C -1.182 175.735 176.870 0.078 0.000 0.949 358 L CA 0.177 55.054 54.840 0.061 0.000 0.879 358 L CB 1.956 44.048 42.059 0.054 0.000 1.278 358 L HN 0.679 nan 8.230 nan 0.000 0.404 359 T N 6.264 120.859 114.554 0.069 0.000 2.795 359 T HA 0.645 4.995 4.350 0.000 0.000 0.282 359 T C -0.092 174.663 174.700 0.092 0.000 0.980 359 T CA -0.056 62.104 62.100 0.101 0.000 1.012 359 T CB 0.675 69.556 68.868 0.021 0.000 0.936 359 T HN 0.422 nan 8.240 nan 0.000 0.457 360 I N 4.079 124.726 120.570 0.128 0.000 2.362 360 I HA 0.417 4.587 4.170 0.000 0.000 0.289 360 I C -0.695 175.493 176.117 0.119 0.000 0.994 360 I CA -0.910 60.444 61.300 0.090 0.000 1.158 360 I CB 1.479 39.513 38.000 0.057 0.000 1.315 360 I HN 0.305 nan 8.210 nan 0.000 0.451 361 L N 7.378 128.660 121.223 0.099 0.000 2.331 361 L HA 0.658 4.998 4.340 0.000 0.000 0.275 361 L C -1.008 175.921 176.870 0.098 0.000 1.022 361 L CA -0.177 54.739 54.840 0.126 0.000 0.812 361 L CB 1.773 43.894 42.059 0.103 0.000 1.257 361 L HN 0.770 nan 8.230 nan 0.000 0.435 362 C N 5.290 124.673 119.300 0.139 0.000 2.522 362 C HA 0.707 5.167 4.460 0.000 0.000 0.344 362 C C -0.605 174.496 174.990 0.186 0.000 1.104 362 C CA -0.282 58.825 59.018 0.149 0.000 1.317 362 C CB 0.110 27.948 27.740 0.163 0.000 1.896 362 C HN 1.004 nan 8.230 nan 0.000 0.443 363 E N 3.722 123.992 120.200 0.116 0.000 2.370 363 E HA 0.833 5.183 4.350 0.000 0.000 0.259 363 E C -1.185 175.449 176.600 0.057 0.000 0.947 363 E CA -0.669 55.785 56.400 0.089 0.000 0.809 363 E CB 2.218 31.965 29.700 0.078 0.000 1.300 363 E HN 0.690 nan 8.360 nan 0.000 0.419 364 E N 0.021 120.246 120.200 0.041 0.000 2.431 364 E HA 0.241 4.591 4.350 0.000 0.000 0.287 364 E C -1.603 175.015 176.600 0.029 0.000 1.032 364 E CA -0.659 55.760 56.400 0.031 0.000 0.839 364 E CB 1.719 31.430 29.700 0.019 0.000 1.218 364 E HN 0.514 nan 8.360 nan 0.000 0.424 365 R N 3.575 124.095 120.500 0.034 0.000 2.393 365 R HA 0.534 4.874 4.340 0.000 0.000 0.315 365 R C -0.452 175.877 176.300 0.048 0.000 0.952 365 R CA -0.562 55.560 56.100 0.038 0.000 0.842 365 R CB 1.202 31.525 30.300 0.038 0.000 1.163 365 R HN 0.369 nan 8.270 nan 0.000 0.450 366 L N 1.088 122.340 121.223 0.048 0.000 2.260 366 L HA 0.896 5.236 4.340 0.000 0.000 0.265 366 L C -0.348 176.572 176.870 0.083 0.000 1.015 366 L CA -1.140 53.739 54.840 0.065 0.000 0.826 366 L CB 1.967 44.054 42.059 0.048 0.000 1.373 366 L HN 0.702 nan 8.230 nan 0.000 0.450 367 A N 1.739 124.629 122.820 0.116 0.000 2.522 367 A HA 0.519 4.839 4.320 0.000 0.000 0.290 367 A C -1.839 175.851 177.584 0.176 0.000 1.047 367 A CA -0.323 51.793 52.037 0.132 0.000 0.935 367 A CB 0.975 20.060 19.000 0.141 0.000 1.451 367 A HN 0.390 nan 8.150 nan 0.000 0.398 368 L N 2.789 124.077 121.223 0.110 0.000 2.265 368 L HA 0.834 5.174 4.340 0.000 0.000 0.289 368 L C 0.267 177.132 176.870 -0.008 0.000 1.033 368 L CA -0.026 54.844 54.840 0.050 0.000 0.814 368 L CB 1.156 43.225 42.059 0.017 0.000 1.203 368 L HN 1.011 nan 8.230 nan 0.000 0.423 369 A N 4.391 127.200 122.820 -0.018 0.000 2.305 369 A HA 0.594 4.914 4.320 0.000 0.000 0.322 369 A C -0.801 176.576 177.584 -0.345 0.000 1.187 369 A CA -0.476 51.490 52.037 -0.119 0.000 0.825 369 A CB 0.364 19.282 19.000 -0.136 0.000 1.164 369 A HN 0.774 nan 8.150 nan 0.000 0.498 370 H N 3.323 122.347 119.070 -0.078 0.000 2.645 370 H HA 0.207 4.763 4.556 0.000 0.000 0.257 370 H C -0.292 174.974 175.328 -0.104 0.000 1.269 370 H CA -0.015 56.027 56.048 -0.009 0.000 1.409 370 H CB 0.445 30.232 29.762 0.042 0.000 1.434 370 H HN 0.800 nan 8.280 nan 0.000 0.505 371 Y N 1.626 121.828 120.300 -0.164 0.000 2.109 371 Y HA -0.078 4.472 4.550 0.000 0.000 0.285 371 Y C 1.159 177.002 175.900 -0.096 0.000 1.131 371 Y CA 0.884 58.827 58.100 -0.261 0.000 1.121 371 Y CB 0.173 38.448 38.460 -0.309 0.000 0.987 371 Y HN 0.075 nan 8.280 nan 0.000 0.495 372 R N 0.269 120.808 120.500 0.065 0.000 2.363 372 R HA 0.233 4.573 4.340 0.000 0.000 0.297 372 R C -2.350 173.923 176.300 -0.045 0.000 1.208 372 R CA -1.456 54.613 56.100 -0.053 0.000 1.121 372 R CB 0.948 31.092 30.300 -0.261 0.000 1.124 372 R HN 0.063 nan 8.270 nan 0.000 0.561 373 P HA -0.071 nan 4.420 nan 0.000 0.221 373 P C 0.673 177.939 177.300 -0.058 0.000 1.150 373 P CA 1.023 64.105 63.100 -0.030 0.000 0.800 373 P CB 0.448 32.134 31.700 -0.023 0.000 0.787 374 T N -1.058 113.465 114.554 -0.052 0.000 3.072 374 T HA 0.013 4.363 4.350 0.000 0.000 0.266 374 T C 1.586 176.245 174.700 -0.068 0.000 1.127 374 T CA 1.129 63.200 62.100 -0.049 0.000 1.107 374 T CB -0.467 68.388 68.868 -0.021 0.000 0.910 374 T HN 0.067 nan 8.240 nan 0.000 0.513 375 A N 0.677 123.428 122.820 -0.114 0.000 2.337 375 A HA 0.491 4.811 4.320 0.000 0.000 0.227 375 A C 0.547 178.011 177.584 -0.201 0.000 1.259 375 A CA -0.149 51.798 52.037 -0.150 0.000 0.870 375 A CB -0.186 18.664 19.000 -0.251 0.000 0.927 375 A HN 0.495 nan 8.150 nan 0.000 0.497 376 I N -0.243 120.230 120.570 -0.161 0.000 2.730 376 I HA 0.525 4.695 4.170 0.000 0.000 0.298 376 I C -1.066 175.007 176.117 -0.072 0.000 1.089 376 I CA -0.789 60.405 61.300 -0.177 0.000 1.041 376 I CB 2.282 40.181 38.000 -0.168 0.000 1.235 376 I HN -0.034 nan 8.210 nan 0.000 0.423 377 I N 4.315 124.873 120.570 -0.020 0.000 2.619 377 I HA 0.403 4.573 4.170 0.000 0.000 0.292 377 I C -0.739 175.370 176.117 -0.013 0.000 1.100 377 I CA -0.673 60.643 61.300 0.027 0.000 1.043 377 I CB 2.449 40.526 38.000 0.127 0.000 1.239 377 I HN 0.479 nan 8.210 nan 0.000 0.420 378 K N 3.880 124.218 120.400 -0.103 0.000 2.270 378 K HA 0.842 5.162 4.320 0.000 0.000 0.255 378 K C -0.806 175.491 176.600 -0.505 0.000 0.936 378 K CA -0.410 55.710 56.287 -0.279 0.000 0.809 378 K CB 2.276 34.675 32.500 -0.169 0.000 1.131 378 K HN 0.872 nan 8.250 nan 0.000 0.427 379 G N 0.947 109.044 108.800 -1.172 0.000 2.694 379 G HA2 0.545 4.505 3.960 0.000 0.000 0.290 379 G HA3 0.545 4.505 3.960 0.000 0.000 0.290 379 G C -1.474 172.845 174.900 -0.969 0.000 1.386 379 G CA -0.492 43.828 45.100 -1.301 0.000 0.872 379 G HN 0.453 nan 8.290 nan 0.000 0.475 380 T N 0.510 114.801 114.554 -0.439 0.000 2.881 380 T HA 0.467 4.817 4.350 0.000 0.000 0.290 380 T C -1.091 173.586 174.700 -0.040 0.000 1.000 380 T CA -0.224 61.787 62.100 -0.148 0.000 0.978 380 T CB 1.144 69.995 68.868 -0.029 0.000 0.997 380 T HN 0.285 nan 8.240 nan 0.000 0.443 381 F N 1.799 121.863 119.950 0.191 0.000 2.445 381 F HA 0.323 4.850 4.527 0.000 0.000 0.359 381 F C 1.200 177.071 175.800 0.119 0.000 1.101 381 F CA -0.497 57.605 58.000 0.170 0.000 1.177 381 F CB 0.732 39.825 39.000 0.154 0.000 1.110 381 F HN 0.376 nan 8.300 nan 0.000 0.522 382 S N 2.957 118.812 115.700 0.259 0.000 2.835 382 S HA 0.503 4.973 4.470 0.000 0.000 0.286 382 S C -0.293 174.403 174.600 0.161 0.000 1.194 382 S CA -0.455 57.851 58.200 0.177 0.000 1.031 382 S CB -0.205 63.076 63.200 0.136 0.000 1.216 382 S HN 0.731 nan 8.310 nan 0.000 0.502 383 S N 0.000 115.790 115.700 0.150 0.000 2.498 383 S HA 0.000 4.470 4.470 0.000 0.000 0.327 383 S CA 0.000 58.266 58.200 0.109 0.000 1.107 383 S CB 0.000 63.268 63.200 0.114 0.000 0.593 383 S HN 0.000 nan 8.310 nan 0.000 0.517