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 2frp_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 3.980 125.202 121.223 -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 0.337 55.176 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 0.085 108.884 108.800 -0.002 0.000 2.531 106 G HA2 0.247 4.207 3.960 0.000 0.000 0.281 106 G HA3 0.247 4.207 3.960 0.000 0.000 0.281 106 G C 0.208 175.107 174.900 -0.002 0.000 1.382 106 G CA 0.003 45.102 45.100 -0.002 0.000 1.045 106 G HN 0.324 nan 8.290 nan 0.000 0.533 107 S N -0.571 115.128 115.700 -0.002 0.000 2.614 107 S HA 0.159 4.629 4.470 0.000 0.000 0.230 107 S C 0.356 174.955 174.600 -0.003 0.000 0.952 107 S CA -0.409 57.789 58.200 -0.003 0.000 0.949 107 S CB -0.634 62.564 63.200 -0.003 0.000 0.786 107 S HN 0.468 nan 8.310 nan 0.000 0.478 108 D N 1.210 121.608 120.400 -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 1.022 41.821 40.800 -0.002 0.000 1.180 108 D HN 0.328 nan 8.370 nan 0.000 0.445 109 A N 1.592 124.410 122.820 -0.003 0.000 1.898 109 A HA -0.198 4.122 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 -0.281 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 -0.811 119.587 120.400 -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 54.985 54.000 -0.002 0.000 0.892 110 D CB -0.157 40.642 40.800 -0.002 0.000 0.900 110 D HN 0.293 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 0.793 175.391 174.600 -0.002 0.000 1.045 111 S CA 0.031 58.230 58.200 -0.002 0.000 1.200 111 S CB 0.538 63.736 63.200 -0.002 0.000 1.186 111 S HN 0.102 nan 8.310 nan 0.000 0.617 112 A N 0.066 122.884 122.820 -0.002 0.000 2.327 112 A HA 0.371 4.691 4.320 0.000 0.000 0.228 112 A C 1.224 178.806 177.584 -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 17.834 19.000 -0.002 0.000 0.925 112 A HN 0.773 nan 8.150 nan 0.000 0.493 113 G N -1.001 107.797 108.800 -0.003 0.000 3.279 113 G HA2 0.208 4.168 3.960 0.000 0.000 0.230 113 G HA3 0.208 4.168 3.960 0.000 0.000 0.230 113 G C 0.847 175.745 174.900 -0.003 0.000 1.230 113 G CA 0.690 45.788 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 1.916 176.513 174.600 -0.004 0.000 1.003 114 S CA -0.110 58.088 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 2.395 115 L HA 0.220 4.560 4.340 0.000 0.000 0.218 115 L C 0.404 177.272 176.870 -0.004 0.000 1.130 115 L CA 0.844 55.682 54.840 -0.003 0.000 0.826 115 L CB -0.474 41.583 42.059 -0.003 0.000 0.941 115 L HN 0.227 nan 8.230 nan 0.000 0.451 116 I N 0.667 121.234 120.570 -0.004 0.000 2.337 116 I HA 0.103 4.273 4.170 0.000 0.000 0.291 116 I C 0.026 176.140 176.117 -0.005 0.000 1.046 116 I CA -0.218 61.080 61.300 -0.004 0.000 1.324 116 I CB 0.464 38.462 38.000 -0.004 0.000 1.409 116 I HN 0.068 nan 8.210 nan 0.000 0.494 117 Q N 7.159 126.956 119.800 -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 -0.238 177.057 177.300 -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 3.207 122.801 119.600 -0.009 0.000 2.246 119 M HA -0.003 4.477 4.480 0.000 0.000 0.350 119 M C 0.072 176.365 176.300 -0.011 0.000 1.406 119 M CA 0.066 55.360 55.300 -0.009 0.000 1.089 119 M CB 0.300 32.894 32.600 -0.008 0.000 1.782 119 M HN 0.287 nan 8.290 nan 0.000 0.457 120 Q N 5.545 125.338 119.800 -0.012 0.000 2.296 120 Q HA 0.318 4.658 4.340 0.000 0.000 0.262 120 Q C -0.803 175.187 176.000 -0.016 0.000 0.981 120 Q CA 0.289 56.082 55.803 -0.015 0.000 0.905 120 Q CB 0.737 29.466 28.738 -0.016 0.000 1.186 120 Q HN 0.707 nan 8.270 nan 0.000 0.399 121 I N 5.595 126.154 120.570 -0.019 0.000 2.306 121 I HA 0.206 4.376 4.170 0.000 0.000 0.288 121 I C -1.751 174.352 176.117 -0.024 0.000 1.036 121 I CA -1.864 59.424 61.300 -0.019 0.000 1.221 121 I CB 0.880 38.868 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 0.941 109.719 108.800 -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 -0.781 174.078 174.900 -0.068 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 2.411 122.915 120.570 -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 1.273 39.004 38.000 -0.449 0.000 1.412 124 I HN 0.446 nan 8.210 nan 0.000 0.531 125 I N 6.764 127.303 120.570 -0.052 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 0.091 61.386 61.300 -0.008 0.000 1.297 125 I CB -0.166 37.826 38.000 -0.012 0.000 1.433 125 I HN 0.441 nan 8.210 nan 0.000 0.509 126 M N 6.980 126.617 119.600 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 -1.302 54.050 55.300 0.087 0.000 1.150 126 M CB 0.519 33.166 32.600 0.079 0.000 1.530 126 M HN 0.293 nan 8.290 nan 0.000 0.459 127 P HA 0.161 nan 4.420 nan 0.000 0.306 127 P C -0.321 176.962 177.300 -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 -0.073 108.718 108.800 -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 -0.609 174.243 174.900 -0.081 0.000 1.270 128 G CA -0.412 44.668 45.100 -0.034 0.000 0.876 128 G HN 0.291 nan 8.290 nan 0.000 0.521 129 L N 3.077 124.209 121.223 -0.151 0.000 2.270 129 L HA 0.306 4.646 4.340 0.000 0.000 0.286 129 L C 1.117 177.940 176.870 -0.078 0.000 1.059 129 L CA -0.685 53.978 54.840 -0.294 0.000 0.839 129 L CB 0.778 42.636 42.059 -0.336 0.000 1.221 129 L HN 0.528 nan 8.230 nan 0.000 0.431 130 R N 3.437 123.999 120.500 0.104 0.000 2.446 130 R HA 0.038 4.378 4.340 0.000 0.000 0.314 130 R C 0.311 176.679 176.300 0.113 0.000 1.003 130 R CA -0.216 55.967 56.100 0.137 0.000 1.018 130 R CB 0.302 30.716 30.300 0.190 0.000 0.945 130 R HN 0.470 nan 8.270 nan 0.000 0.419 131 R N 5.308 125.832 120.500 0.040 0.000 2.399 131 R HA 0.032 4.372 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 -0.137 55.974 56.100 0.018 0.000 0.984 131 R CB 0.227 30.521 30.300 -0.010 0.000 0.961 131 R HN 0.552 nan 8.270 nan 0.000 0.433 132 L N 4.773 126.014 121.223 0.030 0.000 2.453 132 L HA 0.065 4.405 4.340 0.000 0.000 0.272 132 L C 1.388 178.244 176.870 -0.022 0.000 1.182 132 L CA 0.180 55.027 54.840 0.011 0.000 0.858 132 L CB 1.010 43.082 42.059 0.022 0.000 1.120 132 L HN 0.889 nan 8.230 nan 0.000 0.474 133 T N -1.813 112.715 114.554 -0.043 0.000 3.408 133 T HA 0.127 4.477 4.350 0.000 0.000 0.273 133 T C 1.593 176.236 174.700 -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 2.506 123.015 120.570 -0.101 0.000 2.181 134 I HA -0.193 3.977 4.170 0.000 0.000 0.247 134 I C 2.722 178.789 176.117 -0.084 0.000 1.081 134 I CA 1.706 62.937 61.300 -0.115 0.000 1.340 134 I CB -1.171 36.783 38.000 -0.078 0.000 1.036 134 I HN 0.251 nan 8.210 nan 0.000 0.417 135 R N 1.657 122.121 120.500 -0.059 0.000 2.083 135 R HA -0.161 4.179 4.340 0.000 0.000 0.237 135 R C 1.814 178.081 176.300 -0.056 0.000 1.137 135 R CA 1.833 57.904 56.100 -0.047 0.000 0.951 135 R CB -0.543 29.736 30.300 -0.036 0.000 0.851 135 R HN 0.391 nan 8.270 nan 0.000 0.434 136 D N -0.019 120.345 120.400 -0.060 0.000 2.264 136 D HA -0.101 4.539 4.640 0.000 0.000 0.208 136 D C 1.834 178.095 176.300 -0.065 0.000 0.966 136 D CA 0.899 54.863 54.000 -0.060 0.000 0.864 136 D CB 0.097 40.864 40.800 -0.055 0.000 0.933 136 D HN 0.302 nan 8.370 nan 0.000 0.499 137 L N 0.468 121.640 121.223 -0.086 0.000 2.027 137 L HA -0.060 4.280 4.340 0.000 0.000 0.206 137 L C 1.248 178.109 176.870 -0.014 0.000 1.074 137 L CA 0.666 55.453 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 0.203 121.420 121.223 -0.010 0.000 2.417 138 L HA 0.260 4.600 4.340 0.000 0.000 0.268 138 L C 0.626 177.458 176.870 -0.062 0.000 1.158 138 L CA -0.622 54.220 54.840 0.004 0.000 0.819 138 L CB 0.413 42.475 42.059 0.005 0.000 1.112 138 L HN 0.039 nan 8.230 nan 0.000 0.458 139 A N 2.964 125.727 122.820 -0.095 0.000 2.498 139 A HA 0.271 4.591 4.320 0.000 0.000 0.239 139 A C -0.182 177.264 177.584 -0.230 0.000 1.068 139 A CA -0.064 51.879 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 0.124 119.781 119.800 -0.238 0.000 2.309 140 Q HA 0.657 4.997 4.340 0.000 0.000 0.264 140 Q C 0.034 175.795 176.000 -0.397 0.000 1.008 140 Q CA -0.315 55.312 55.803 -0.293 0.000 0.853 140 Q CB 2.421 31.052 28.738 -0.178 0.000 1.314 140 Q HN 1.010 nan 8.270 nan 0.000 0.448 141 G N 0.974 109.446 108.800 -0.547 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 -1.705 172.998 174.900 -0.328 0.000 1.456 141 G CA -0.919 43.831 45.100 -0.584 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 0.026 0.000 2.854 142 R HA 0.890 5.230 4.340 0.000 0.000 0.271 142 R C -0.860 175.707 176.300 0.446 0.000 0.996 142 R CA -0.751 55.501 56.100 0.253 0.000 0.961 142 R CB 2.204 32.575 30.300 0.118 0.000 1.182 142 R HN 0.595 nan 8.270 nan 0.000 0.479 143 T N -0.947 113.809 114.554 0.337 0.000 2.838 143 T HA 0.404 4.754 4.350 0.000 0.000 0.292 143 T C -0.536 174.227 174.700 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 0.343 116.074 115.700 0.052 0.000 2.977 144 S HA 0.454 4.924 4.470 0.000 0.000 0.250 144 S C 0.006 174.613 174.600 0.011 0.000 1.005 144 S CA -0.496 57.725 58.200 0.035 0.000 1.081 144 S CB 0.182 63.402 63.200 0.033 0.000 1.018 144 S HN 0.546 nan 8.310 nan 0.000 0.539 145 S N 0.788 116.485 115.700 -0.004 0.000 2.751 145 S HA 0.542 5.012 4.470 0.000 0.000 0.310 145 S C 0.704 175.292 174.600 -0.021 0.000 1.128 145 S CA -0.508 57.678 58.200 -0.023 0.000 0.931 145 S CB 1.629 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 0.212 118.896 118.700 -0.028 0.000 2.416 146 N HA 0.327 5.067 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 0.181 38.655 38.487 -0.021 0.000 0.976 146 N HN 0.686 nan 8.380 nan 0.000 0.444 147 A N -0.893 121.892 122.820 -0.058 0.000 2.536 147 A HA 0.635 4.955 4.320 0.000 0.000 0.293 147 A C -1.939 175.567 177.584 -0.131 0.000 1.119 147 A CA -0.718 51.272 52.037 -0.079 0.000 0.654 147 A CB 0.642 19.602 19.000 -0.067 0.000 1.291 147 A HN 0.062 nan 8.150 nan 0.000 0.439 148 L N 0.097 121.226 121.223 -0.156 0.000 2.401 148 L HA 0.612 4.952 4.340 0.000 0.000 0.266 148 L C -0.778 175.994 176.870 -0.163 0.000 0.991 148 L CA -0.374 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 2.433 122.544 120.200 -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 2.011 31.635 29.700 -0.126 0.000 1.187 149 E HN 0.425 nan 8.360 nan 0.000 0.419 150 Y N -0.032 120.202 120.300 -0.110 0.000 2.509 150 Y HA 0.686 5.236 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 0.918 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 1.569 121.607 119.914 0.207 0.000 2.495 151 V HA 0.838 4.958 4.120 0.000 0.000 0.298 151 V C -0.568 175.699 176.094 0.289 0.000 1.031 151 V CA -1.021 61.379 62.300 0.168 0.000 0.871 151 V CB 1.174 33.071 31.823 0.123 0.000 0.988 151 V HN 1.105 nan 8.190 nan 0.000 0.432 152 R N 1.929 122.586 120.500 0.262 0.000 2.803 152 R HA 0.633 4.973 4.340 0.000 0.000 0.276 152 R C -0.396 175.986 176.300 0.135 0.000 0.978 152 R CA -0.697 55.543 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 -0.229 176.247 176.600 -0.207 0.000 1.067 153 E CA -0.057 56.128 56.400 -0.357 0.000 0.900 153 E CB 0.948 30.448 29.700 -0.334 0.000 1.017 153 E HN 0.686 nan 8.360 nan 0.000 0.431 154 E N 3.313 123.372 120.200 -0.235 0.000 2.013 154 E HA 0.005 4.355 4.350 0.000 0.000 0.194 154 E C -0.374 176.183 176.600 -0.073 0.000 0.973 154 E CA 0.792 57.133 56.400 -0.098 0.000 0.842 154 E CB 0.301 29.967 29.700 -0.057 0.000 0.801 154 E HN 0.350 nan 8.360 nan 0.000 0.476 155 V N 1.978 121.849 119.914 -0.071 0.000 2.378 155 V HA 0.255 4.375 4.120 0.000 0.000 0.288 155 V C -0.900 175.220 176.094 0.043 0.000 1.016 155 V CA -0.665 61.627 62.300 -0.013 0.000 0.840 155 V CB 1.137 32.952 31.823 -0.012 0.000 0.994 155 V HN 0.262 nan 8.190 nan 0.000 0.431 156 F N 4.491 124.379 119.950 -0.103 0.000 2.303 156 F HA 0.450 4.977 4.527 0.000 0.000 0.368 156 F C 0.770 176.542 175.800 -0.047 0.000 1.105 156 F CA -0.852 57.096 58.000 -0.086 0.000 1.153 156 F CB 0.683 39.635 39.000 -0.080 0.000 1.362 156 F HN 0.476 nan 8.300 nan 0.000 0.511 157 T N 5.052 119.486 114.554 -0.200 0.000 2.978 157 T HA 0.015 4.365 4.350 0.000 0.000 0.278 157 T C 0.086 174.453 174.700 -0.554 0.000 0.945 157 T CA -0.070 61.852 62.100 -0.297 0.000 1.070 157 T CB -0.805 67.991 68.868 -0.119 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 -0.366 52.252 53.050 -0.720 0.000 0.944 158 N CB 0.384 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 2.021 120.605 118.700 -0.194 0.000 2.235 159 N HA 0.116 4.856 4.740 0.000 0.000 0.231 159 N C -0.698 174.774 175.510 -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 39.226 38.487 -0.077 0.000 1.097 159 N HN 0.547 nan 8.380 nan 0.000 0.518 160 A N 1.087 123.873 122.820 -0.056 0.000 2.513 160 A HA 0.110 4.430 4.320 0.000 0.000 0.274 160 A C 0.074 177.647 177.584 -0.018 0.000 1.115 160 A CA 0.497 52.523 52.037 -0.017 0.000 0.792 160 A CB -0.249 18.755 19.000 0.007 0.000 1.053 160 A HN 0.211 nan 8.150 nan 0.000 0.515 161 D N 1.077 121.469 120.400 -0.013 0.000 2.585 161 D HA 0.522 5.162 4.640 0.000 0.000 0.254 161 D C -0.633 175.664 176.300 -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 0.268 nan 8.370 nan 0.000 0.554 162 V N 1.467 121.378 119.914 -0.005 0.000 2.470 162 V HA 0.277 4.397 4.120 0.000 0.000 0.276 162 V C -0.078 176.015 176.094 -0.002 0.000 1.040 162 V CA -0.393 61.906 62.300 -0.002 0.000 1.008 162 V CB 0.883 32.705 31.823 -0.002 0.000 0.990 162 V HN 0.304 nan 8.190 nan 0.000 0.477 163 V N 4.648 124.563 119.914 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 -0.559 61.742 62.300 0.001 0.000 0.893 163 V CB 1.520 33.345 31.823 0.003 0.000 0.982 163 V HN 1.007 nan 8.190 nan 0.000 0.452 164 A N 3.253 126.073 122.820 0.000 0.000 2.332 164 A HA 0.409 4.729 4.320 0.000 0.000 0.258 164 A C 0.294 177.879 177.584 0.001 0.000 1.087 164 A CA -0.308 51.729 52.037 0.000 0.000 0.802 164 A CB 0.210 19.209 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 -0.230 176.371 176.600 0.002 0.000 1.024 165 E CA 0.229 56.630 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 -0.335 120.067 120.400 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 0.768 123.589 122.820 0.002 0.000 2.337 167 A HA 0.669 4.989 4.320 0.000 0.000 0.331 167 A C -0.285 177.300 177.584 0.002 0.000 1.137 167 A CA -0.754 51.284 52.037 0.002 0.000 0.807 167 A CB 1.035 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 1.973 123.198 121.223 0.002 0.000 2.410 168 L HA 0.215 4.555 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 -0.159 54.683 54.840 0.003 0.000 0.863 168 L CB 0.311 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 0.345 4.665 4.320 0.000 0.000 0.240 169 K C -2.193 174.409 176.600 0.003 0.000 1.036 169 K CA -1.423 54.867 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 0.497 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 62.725 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 1.309 121.510 120.200 0.001 0.000 2.109 171 E HA 0.353 4.703 4.350 0.000 0.000 0.278 171 E C -0.924 175.678 176.600 0.004 0.000 0.954 171 E CA -0.409 55.996 56.400 0.009 0.000 0.779 171 E CB 0.563 30.269 29.700 0.010 0.000 1.093 171 E HN 0.306 nan 8.360 nan 0.000 0.401 172 S N 3.611 119.325 115.700 0.023 0.000 2.565 172 S HA 0.343 4.813 4.470 0.000 0.000 0.290 172 S C -0.802 173.841 174.600 0.072 0.000 1.150 172 S CA -0.826 57.387 58.200 0.021 0.000 1.058 172 S CB 1.424 64.653 63.200 0.050 0.000 1.032 172 S HN 0.571 nan 8.310 nan 0.000 0.510 173 D N 0.998 121.440 120.400 0.070 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 0.190 0.000 1.106 173 D CA -0.419 53.648 54.000 0.111 0.000 0.873 173 D CB 1.546 42.383 40.800 0.062 0.000 1.515 173 D HN 0.405 nan 8.370 nan 0.000 0.468 174 I N 1.642 122.330 120.570 0.198 0.000 2.478 174 I HA 0.221 4.391 4.170 0.000 0.000 0.287 174 I C -0.107 176.064 176.117 0.090 0.000 1.042 174 I CA -0.545 60.855 61.300 0.167 0.000 1.067 174 I CB 2.233 40.333 38.000 0.165 0.000 1.233 174 I HN 0.066 nan 8.210 nan 0.000 0.431 175 T N 5.251 119.772 114.554 -0.056 0.000 2.902 175 T HA 0.671 5.021 4.350 0.000 0.000 0.283 175 T C -0.676 173.876 174.700 -0.247 0.000 1.009 175 T CA -0.312 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 0.987 120.955 119.950 0.029 0.000 2.593 176 F HA 0.673 5.200 4.527 0.000 0.000 0.320 176 F C 0.425 176.228 175.800 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 0.640 116.450 115.700 0.182 0.000 2.546 177 S HA 0.526 4.996 4.470 0.000 0.000 0.274 177 S C -1.341 173.276 174.600 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 1.794 122.173 120.400 -0.035 0.000 2.281 178 K HA 0.281 4.601 4.320 0.000 0.000 0.272 178 K C -0.826 175.646 176.600 -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 2.456 122.003 119.800 -0.421 0.000 2.256 179 Q HA 0.230 4.570 4.340 0.000 0.000 0.257 179 Q C -0.495 175.117 176.000 -0.646 0.000 0.936 179 Q CA -0.436 55.006 55.803 -0.601 0.000 0.903 179 Q CB 1.978 30.138 28.738 -0.964 0.000 1.263 179 Q HN 0.795 nan 8.270 nan 0.000 0.440 180 T N -1.737 112.597 114.554 -0.367 0.000 2.856 180 T HA 0.831 5.181 4.350 0.000 0.000 0.283 180 T C -0.557 174.061 174.700 -0.137 0.000 1.008 180 T CA -1.020 60.937 62.100 -0.238 0.000 0.997 180 T CB 1.744 70.523 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 -0.086 0.000 2.363 181 A HA 0.590 4.910 4.320 0.000 0.000 0.296 181 A C -0.036 177.529 177.584 -0.031 0.000 1.237 181 A CA -0.986 51.041 52.037 -0.016 0.000 0.773 181 A CB 0.311 19.329 19.000 0.030 0.000 1.153 181 A HN 0.801 nan 8.150 nan 0.000 0.473 182 N N 0.808 119.500 118.700 -0.014 0.000 2.503 182 N HA 0.269 5.009 4.740 0.000 0.000 0.267 182 N C -0.264 175.250 175.510 0.006 0.000 1.214 182 N CA -0.034 53.009 53.050 -0.012 0.000 0.959 182 N CB 1.558 40.040 38.487 -0.007 0.000 1.142 182 N HN 0.321 nan 8.380 nan 0.000 0.455 183 V N 2.609 122.525 119.914 0.004 0.000 2.432 183 V HA 0.196 4.316 4.120 0.000 0.000 0.275 183 V C 0.451 176.559 176.094 0.022 0.000 1.043 183 V CA -0.346 61.966 62.300 0.021 0.000 0.925 183 V CB 0.898 32.732 31.823 0.017 0.000 0.985 183 V HN 0.446 nan 8.190 nan 0.000 0.466 184 K N 2.547 122.966 120.400 0.030 0.000 2.221 184 K HA 0.667 4.987 4.320 0.000 0.000 0.243 184 K C -0.349 176.267 176.600 0.026 0.000 0.968 184 K CA -0.589 55.713 56.287 0.026 0.000 0.846 184 K CB 2.069 34.585 32.500 0.026 0.000 1.141 184 K HN 0.620 nan 8.250 nan 0.000 0.434 185 T N 1.514 116.082 114.554 0.023 0.000 2.807 185 T HA 0.609 4.959 4.350 0.000 0.000 0.279 185 T C 0.150 174.862 174.700 0.020 0.000 0.993 185 T CA -0.584 61.531 62.100 0.025 0.000 0.970 185 T CB 0.820 69.706 68.868 0.029 0.000 0.950 185 T HN 0.308 nan 8.240 nan 0.000 0.441 186 I N 2.373 122.952 120.570 0.014 0.000 2.465 186 I HA 0.801 4.971 4.170 0.000 0.000 0.291 186 I C -0.037 176.083 176.117 0.005 0.000 1.014 186 I CA -0.750 60.547 61.300 -0.006 0.000 1.093 186 I CB 1.689 39.667 38.000 -0.035 0.000 1.267 186 I HN 0.815 nan 8.210 nan 0.000 0.431 187 A N 4.802 127.630 122.820 0.014 0.000 2.540 187 A HA 0.855 5.175 4.320 0.000 0.000 0.291 187 A C -1.586 176.102 177.584 0.173 0.000 1.083 187 A CA -0.558 51.536 52.037 0.095 0.000 0.650 187 A CB 1.784 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 -1.619 117.502 119.070 0.085 0.000 3.060 188 H HA 0.651 5.207 4.556 0.000 0.000 0.330 188 H C -1.469 173.937 175.328 0.130 0.000 1.305 188 H CA -1.044 55.034 56.048 0.051 0.000 1.209 188 H CB 0.855 30.580 29.762 -0.063 0.000 1.913 188 H HN 1.250 nan 8.280 nan 0.000 0.534 189 W N 1.332 122.624 121.300 -0.012 0.000 2.902 189 W HA 0.708 5.368 4.660 0.000 0.000 0.346 189 W C -1.982 174.473 176.519 -0.107 0.000 1.139 189 W CA -1.398 55.899 57.345 -0.081 0.000 1.139 189 W CB 1.013 30.462 29.460 -0.017 0.000 1.439 189 W HN 0.419 nan 8.180 nan 0.000 0.558 190 V N 1.831 121.824 119.914 0.131 0.000 2.443 190 V HA 0.174 4.294 4.120 0.000 0.000 0.293 190 V C -0.231 175.995 176.094 0.220 0.000 1.021 190 V CA -0.673 61.637 62.300 0.017 0.000 0.848 190 V CB 1.373 33.166 31.823 -0.051 0.000 0.998 190 V HN 0.640 nan 8.190 nan 0.000 0.424 191 Q N 3.340 123.288 119.800 0.247 0.000 2.441 191 Q HA 0.658 4.998 4.340 0.000 0.000 0.234 191 Q C -0.046 176.034 176.000 0.134 0.000 1.078 191 Q CA -0.203 55.770 55.803 0.284 0.000 0.907 191 Q CB 1.020 30.012 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 -0.568 177.050 177.584 0.057 0.000 1.107 192 A CA -0.614 51.463 52.037 0.066 0.000 0.883 192 A CB 1.773 20.808 19.000 0.057 0.000 1.251 192 A HN 0.595 nan 8.150 nan 0.000 0.502 193 S N -1.308 114.417 115.700 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 57.615 58.200 0.029 0.000 1.062 193 S CB 0.616 63.829 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 -0.089 4.251 4.340 0.000 0.000 0.234 194 R C 2.064 178.370 176.300 0.010 0.000 1.123 194 R CA 1.281 57.391 56.100 0.016 0.000 0.975 194 R CB -0.145 30.160 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 1.569 57.373 55.803 0.002 0.000 0.843 195 Q CB -0.722 28.015 28.738 -0.001 0.000 0.908 195 Q HN 0.227 nan 8.270 nan 0.000 0.420 196 V N 1.270 121.189 119.914 0.009 0.000 2.392 196 V HA -0.258 3.862 4.120 0.000 0.000 0.249 196 V C 2.434 178.537 176.094 0.014 0.000 1.059 196 V CA 1.596 63.902 62.300 0.010 0.000 1.051 196 V CB -0.641 31.190 31.823 0.014 0.000 0.658 196 V HN 0.279 nan 8.190 nan 0.000 0.455 197 M N -0.132 119.480 119.600 0.020 0.000 2.117 197 M HA -0.126 4.354 4.480 0.000 0.000 0.262 197 M C 1.963 178.275 176.300 0.019 0.000 1.065 197 M CA 1.653 56.968 55.300 0.024 0.000 1.114 197 M CB -1.214 31.404 32.600 0.030 0.000 1.361 197 M HN 0.397 nan 8.290 nan 0.000 0.408 198 D N 0.203 120.612 120.400 0.015 0.000 2.162 198 D HA -0.093 4.547 4.640 0.000 0.000 0.203 198 D C 1.287 177.592 176.300 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 0.399 120.802 120.400 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 41.209 40.800 -0.001 0.000 0.915 199 D HN 0.034 nan 8.370 nan 0.000 0.526 200 A N 0.907 123.728 122.820 0.002 0.000 2.763 200 A HA 0.451 4.771 4.320 0.000 0.000 0.325 200 A C -1.936 175.652 177.584 0.008 0.000 1.209 200 A CA -1.138 50.898 52.037 -0.001 0.000 0.764 200 A CB 1.294 20.290 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 1.828 179.142 177.300 0.024 0.000 1.178 201 P CA 1.607 64.716 63.100 0.015 0.000 0.915 201 P CB -0.088 31.619 31.700 0.011 0.000 0.788 202 M N -1.494 118.118 119.600 0.021 0.000 2.748 202 M HA 0.025 4.505 4.480 0.000 0.000 0.241 202 M C 1.374 177.713 176.300 0.065 0.000 1.080 202 M CA 1.266 56.588 55.300 0.037 0.000 1.068 202 M CB -1.765 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 1.688 122.944 121.223 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 41.105 42.059 0.053 0.000 0.895 203 L HN 0.546 nan 8.230 nan 0.000 0.433 204 Q N -0.902 118.952 119.800 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 2.281 58.130 55.803 0.076 0.000 0.846 204 Q CB -0.094 28.676 28.738 0.053 0.000 0.902 204 Q HN 0.611 nan 8.270 nan 0.000 0.421 205 S N -0.204 115.546 115.700 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 1.396 59.642 58.200 0.077 0.000 1.003 205 S CB -0.447 62.796 63.200 0.072 0.000 0.813 205 S HN 0.524 nan 8.310 nan 0.000 0.477 206 Y N 1.938 122.245 120.300 0.012 0.000 2.176 206 Y HA 0.048 4.598 4.550 0.000 0.000 0.291 206 Y C 1.896 177.807 175.900 0.018 0.000 1.122 206 Y CA 0.937 59.044 58.100 0.012 0.000 1.128 206 Y CB -0.458 38.007 38.460 0.007 0.000 1.005 206 Y HN 0.135 nan 8.280 nan 0.000 0.509 207 I N 0.724 121.310 120.570 0.027 0.000 2.248 207 I HA -0.394 3.776 4.170 0.000 0.000 0.248 207 I C 1.872 177.934 176.117 -0.093 0.000 1.107 207 I CA 1.413 62.677 61.300 -0.060 0.000 1.373 207 I CB -0.581 37.441 38.000 0.037 0.000 1.055 207 I HN 0.357 nan 8.210 nan 0.000 0.418 208 N N 1.250 119.924 118.700 -0.043 0.000 2.039 208 N HA -0.160 4.580 4.740 0.000 0.000 0.193 208 N C 1.332 176.814 175.510 -0.046 0.000 1.044 208 N CA 1.322 54.358 53.050 -0.024 0.000 0.847 208 N CB -0.743 37.746 38.487 0.003 0.000 1.030 208 N HN 0.383 nan 8.380 nan 0.000 0.422 209 N N 0.816 119.470 118.700 -0.077 0.000 2.626 209 N HA -0.071 4.669 4.740 0.000 0.000 0.193 209 N C 1.263 176.686 175.510 -0.145 0.000 1.213 209 N CA 0.307 53.306 53.050 -0.084 0.000 0.914 209 N CB 0.366 38.809 38.487 -0.073 0.000 0.994 209 N HN 0.198 nan 8.380 nan 0.000 0.447 210 R N 0.126 120.511 120.500 -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 -0.230 29.805 30.300 -0.442 0.000 1.182 210 R HN 0.033 nan 8.270 nan 0.000 0.608 211 L N 0.386 121.604 121.223 -0.009 0.000 2.217 211 L HA -0.059 4.281 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 0.659 55.546 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 -0.978 118.679 119.600 0.096 0.000 2.086 212 M HA -0.245 4.235 4.480 0.000 0.000 0.261 212 M C 2.407 178.761 176.300 0.089 0.000 1.067 212 M CA 1.873 57.224 55.300 0.085 0.000 1.116 212 M CB -1.274 31.363 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 -0.070 4.480 4.550 0.000 0.000 0.288 213 Y C 2.314 178.207 175.900 -0.011 0.000 1.146 213 Y CA 1.792 59.880 58.100 -0.020 0.000 1.164 213 Y CB -0.988 37.451 38.460 -0.036 0.000 0.982 213 Y HN 0.224 nan 8.280 nan 0.000 0.515 214 G N 0.607 109.320 108.800 -0.145 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 1.737 176.488 174.900 -0.247 0.000 1.141 214 G CA 1.066 46.042 45.100 -0.207 0.000 0.763 214 G HN 0.531 nan 8.290 nan 0.000 0.554 215 L N 0.343 121.457 121.223 -0.181 0.000 2.049 215 L HA 0.269 4.609 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 1.475 56.158 54.840 -0.263 0.000 0.749 215 L CB -0.267 41.705 42.059 -0.145 0.000 0.907 215 L HN 0.212 nan 8.230 nan 0.000 0.439 216 A N -0.330 122.413 122.820 -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 53.629 52.037 -0.094 0.000 0.653 216 A CB -0.730 18.253 19.000 -0.028 0.000 0.801 216 A HN 0.491 nan 8.150 nan 0.000 0.455 217 L N -0.600 120.469 121.223 -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 -0.344 41.430 42.059 -0.475 0.000 0.906 217 L HN 0.323 nan 8.230 nan 0.000 0.436 218 K N -0.156 120.136 120.400 -0.181 0.000 2.228 218 K HA -0.157 4.163 4.320 0.000 0.000 0.202 218 K C 2.008 178.552 176.600 -0.094 0.000 1.051 218 K CA 1.376 57.583 56.287 -0.134 0.000 0.960 218 K CB -0.150 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 0.627 120.771 120.200 -0.094 0.000 2.031 219 E HA -0.270 4.080 4.350 0.000 0.000 0.193 219 E C 1.842 178.418 176.600 -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 1.129 57.506 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 0.325 45.405 45.100 -0.033 0.000 0.766 221 G HN 0.165 nan 8.290 nan 0.000 0.552 222 Q N -0.052 119.740 119.800 -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 0.433 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 0.543 121.785 121.223 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 0.798 55.675 54.840 0.062 0.000 0.757 223 L CB -0.476 41.605 42.059 0.037 0.000 0.896 223 L HN 0.219 nan 8.230 nan 0.000 0.434 224 L N -0.088 121.164 121.223 0.048 0.000 2.117 224 L HA 0.023 4.363 4.340 0.000 0.000 0.200 224 L C 1.066 177.962 176.870 0.044 0.000 1.110 224 L CA 1.572 56.442 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 1.268 119.984 118.700 0.025 0.000 2.802 225 N HA 0.102 4.842 4.740 0.000 0.000 0.288 225 N C 0.226 175.745 175.510 0.015 0.000 1.268 225 N CA 0.064 53.123 53.050 0.016 0.000 1.035 225 N CB 0.004 38.496 38.487 0.008 0.000 1.353 225 N HN 0.253 nan 8.380 nan 0.000 0.522 226 G N 0.255 109.071 108.800 0.028 0.000 2.334 226 G HA2 -0.087 3.873 3.960 0.000 0.000 0.261 226 G HA3 -0.087 3.873 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 -0.296 44.822 45.100 0.030 0.000 0.935 226 G HN 0.182 nan 8.290 nan 0.000 0.480 227 D N 2.404 122.811 120.400 0.010 0.000 2.097 227 D HA -0.101 4.539 4.640 0.000 0.000 0.195 227 D C 2.201 178.502 176.300 0.003 0.000 0.989 227 D CA 2.089 56.091 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 -0.677 108.130 108.800 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 0.614 175.519 174.900 0.008 0.000 1.027 228 G CA 0.676 45.783 45.100 0.012 0.000 0.619 228 G HN 0.456 nan 8.290 nan 0.000 0.513 229 T N 1.563 116.120 114.554 0.004 0.000 2.897 229 T HA 0.556 4.906 4.350 0.000 0.000 0.294 229 T C 1.464 176.167 174.700 0.005 0.000 1.004 229 T CA 1.319 63.420 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 2.023 nan 8.240 nan 0.000 0.520 230 G N 3.396 112.199 108.800 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 0.555 175.460 174.900 0.008 0.000 1.165 230 G CA 0.484 45.587 45.100 0.006 0.000 0.977 230 G HN 0.732 nan 8.290 nan 0.000 0.546 231 D N 1.781 122.187 120.400 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 53.901 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 0.489 176.014 175.510 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 40.016 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 1.295 178.204 176.870 0.065 0.000 1.215 233 L CA 0.103 54.977 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 1.078 121.337 120.200 0.097 0.000 1.932 234 E HA 0.181 4.531 4.350 0.000 0.000 0.259 234 E C 0.190 176.870 176.600 0.134 0.000 1.099 234 E CA -0.462 55.987 56.400 0.081 0.000 0.970 234 E CB 0.402 30.147 29.700 0.076 0.000 1.143 234 E HN 0.680 nan 8.360 nan 0.000 0.441 235 G N 2.370 111.225 108.800 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 1.028 175.953 174.900 0.041 0.000 1.219 235 G CA -0.487 44.686 45.100 0.121 0.000 0.866 235 G HN 0.591 nan 8.290 nan 0.000 0.572 236 L N 0.247 121.549 121.223 0.132 0.000 2.013 236 L HA -0.205 4.135 4.340 0.000 0.000 0.212 236 L C 2.713 179.580 176.870 -0.004 0.000 1.073 236 L CA 1.615 56.516 54.840 0.102 0.000 0.753 236 L CB -0.425 41.779 42.059 0.241 0.000 0.890 236 L HN 0.453 nan 8.230 nan 0.000 0.432 237 N N -0.245 118.463 118.700 0.013 0.000 2.289 237 N HA -0.185 4.555 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 0.960 53.998 53.050 -0.019 0.000 0.872 237 N CB -0.116 38.365 38.487 -0.011 0.000 0.973 237 N HN 0.165 nan 8.380 nan 0.000 0.433 238 K N 0.219 120.581 120.400 -0.063 0.000 2.098 238 K HA 0.139 4.459 4.320 0.000 0.000 0.203 238 K C 1.593 178.127 176.600 -0.109 0.000 1.051 238 K CA 0.574 56.818 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 1.569 121.369 119.914 -0.190 0.000 2.323 239 V HA 0.019 4.139 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 0.923 63.079 62.300 -0.240 0.000 1.025 239 V CB -1.000 30.485 31.823 -0.562 0.000 0.656 239 V HN 0.411 nan 8.190 nan 0.000 0.451 240 A N 0.849 123.590 122.820 -0.132 0.000 2.603 240 A HA 0.074 4.394 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 0.599 52.586 52.037 -0.084 0.000 0.755 240 A CB -0.458 18.507 19.000 -0.057 0.000 0.954 240 A HN 0.450 nan 8.150 nan 0.000 0.511 241 T N 2.879 117.401 114.554 -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 0.488 62.563 62.100 -0.041 0.000 1.141 241 T CB 0.516 69.361 68.868 -0.039 0.000 0.905 241 T HN 1.201 nan 8.240 nan 0.000 0.535 242 A N 3.576 126.380 122.820 -0.027 0.000 2.555 242 A HA 0.185 4.505 4.320 0.000 0.000 0.233 242 A C 0.038 177.640 177.584 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 1.050 121.307 120.300 -0.072 0.000 2.480 243 Y HA 0.233 4.783 4.550 0.000 0.000 0.338 243 Y C 0.413 176.310 175.900 -0.006 0.000 1.220 243 Y CA 0.120 58.208 58.100 -0.019 0.000 1.430 243 Y CB 0.489 38.946 38.460 -0.004 0.000 1.311 243 Y HN 0.745 nan 8.280 nan 0.000 0.575 244 D N 3.370 123.304 120.400 -0.777 0.000 2.352 244 D HA 0.127 4.767 4.640 0.000 0.000 0.245 244 D C 0.640 176.501 176.300 -0.731 0.000 1.224 244 D CA 0.189 53.833 54.000 -0.594 0.000 0.879 244 D CB 0.901 41.455 40.800 -0.411 0.000 1.057 244 D HN 0.722 nan 8.370 nan 0.000 0.491 245 T N 1.162 115.527 114.554 -0.315 0.000 2.929 245 T HA -0.171 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 63.100 62.100 -0.123 0.000 1.125 245 T CB -0.070 68.786 68.868 -0.019 0.000 0.874 245 T HN 0.379 nan 8.240 nan 0.000 0.494 246 S N 0.803 116.405 115.700 -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 0.600 58.725 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 1.371 122.444 121.223 -0.249 0.000 2.275 247 L HA -0.003 4.337 4.340 0.000 0.000 0.215 247 L C 0.460 177.077 176.870 -0.420 0.000 1.119 247 L CA 0.264 54.902 54.840 -0.336 0.000 0.790 247 L CB -0.567 41.270 42.059 -0.369 0.000 0.919 247 L HN 0.246 nan 8.230 nan 0.000 0.443 248 N N 1.528 120.120 118.700 -0.180 0.000 2.438 248 N HA 0.218 4.958 4.740 0.000 0.000 0.267 248 N C -0.071 175.428 175.510 -0.018 0.000 1.222 248 N CA 0.241 53.275 53.050 -0.026 0.000 0.930 248 N CB 1.088 39.640 38.487 0.109 0.000 1.083 248 N HN 0.089 nan 8.380 nan 0.000 0.476 249 A N 2.045 124.885 122.820 0.032 0.000 2.299 249 A HA 0.519 4.839 4.320 0.000 0.000 0.332 249 A C 0.214 177.842 177.584 0.074 0.000 1.131 249 A CA -0.635 51.429 52.037 0.044 0.000 0.844 249 A CB 0.602 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 1.099 115.685 114.554 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 1.451 63.584 62.100 0.054 0.000 1.157 250 T CB 0.273 69.164 68.868 0.038 0.000 0.898 250 T HN 2.055 nan 8.240 nan 0.000 0.536 251 G N 3.192 112.034 108.800 0.069 0.000 2.207 251 G HA2 -0.152 3.809 3.960 0.000 0.000 0.216 251 G HA3 -0.152 3.809 3.960 0.000 0.000 0.216 251 G C -0.518 174.434 174.900 0.086 0.000 1.053 251 G CA -0.700 44.440 45.100 0.066 0.000 0.764 251 G HN 0.679 nan 8.290 nan 0.000 0.495 252 D N 0.672 121.139 120.400 0.111 0.000 2.185 252 D HA 0.632 5.272 4.640 0.000 0.000 0.247 252 D C 1.117 177.497 176.300 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 1.283 176.085 174.700 0.170 0.000 0.974 253 T CA -0.636 61.542 62.100 0.131 0.000 0.966 253 T CB 1.329 70.268 68.868 0.118 0.000 1.072 253 T HN 0.227 nan 8.240 nan 0.000 0.538 254 R N 0.048 120.655 120.500 0.178 0.000 2.193 254 R HA -0.019 4.321 4.340 0.000 0.000 0.229 254 R C 2.556 179.009 176.300 0.255 0.000 1.110 254 R CA 1.092 57.346 56.100 0.257 0.000 0.988 254 R CB -0.742 29.631 30.300 0.121 0.000 0.871 254 R HN 0.803 nan 8.270 nan 0.000 0.458 255 A N 1.110 124.078 122.820 0.245 0.000 1.968 255 A HA -0.152 4.168 4.320 0.000 0.000 0.217 255 A C 1.349 179.130 177.584 0.330 0.000 1.169 255 A CA 1.561 53.807 52.037 0.348 0.000 0.638 255 A CB -0.184 19.044 19.000 0.379 0.000 0.812 255 A HN 0.180 nan 8.150 nan 0.000 0.446 256 D N 0.077 120.582 120.400 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 1.209 55.174 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 0.498 nan 8.370 nan 0.000 0.464 257 I N 0.279 120.858 120.570 0.016 0.000 2.163 257 I HA -0.265 3.905 4.170 0.000 0.000 0.243 257 I C 1.827 177.823 176.117 -0.201 0.000 1.085 257 I CA 0.766 62.078 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 1.158 121.588 120.570 -0.234 0.000 2.226 258 I HA -0.240 3.930 4.170 0.000 0.000 0.245 258 I C 2.700 178.756 176.117 -0.102 0.000 1.100 258 I CA 1.628 62.797 61.300 -0.219 0.000 1.374 258 I CB -0.814 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 -0.417 122.274 122.820 -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 1.670 53.343 52.037 -0.608 0.000 0.628 259 A CB -0.863 17.460 19.000 -1.129 0.000 0.814 259 A HN 0.455 nan 8.150 nan 0.000 0.444 260 H N -0.247 118.796 119.070 -0.045 0.000 2.321 260 H HA -0.026 4.530 4.556 0.000 0.000 0.300 260 H C 2.606 178.088 175.328 0.256 0.000 1.087 260 H CA 1.375 57.505 56.048 0.137 0.000 1.319 260 H CB -0.788 29.133 29.762 0.264 0.000 1.379 260 H HN 0.509 nan 8.280 nan 0.000 0.501 261 A N 1.284 124.333 122.820 0.381 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 0.205 0.000 1.181 261 A CA 1.556 53.809 52.037 0.360 0.000 0.627 261 A CB -0.953 18.214 19.000 0.279 0.000 0.818 261 A HN 0.343 nan 8.150 nan 0.000 0.445 262 I N -1.726 118.922 120.570 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 1.920 63.276 61.300 0.094 0.000 1.402 262 I CB -0.450 37.574 38.000 0.041 0.000 1.069 262 I HN 0.607 nan 8.210 nan 0.000 0.424 263 Y N 1.617 121.937 120.300 0.033 0.000 2.184 263 Y HA -0.249 4.301 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 1.615 59.733 58.100 0.029 0.000 1.144 263 Y CB -0.616 37.860 38.460 0.027 0.000 0.995 263 Y HN 0.127 nan 8.280 nan 0.000 0.513 264 Q N -0.187 119.449 119.800 -0.274 0.000 2.297 264 Q HA -0.146 4.194 4.340 0.000 0.000 0.208 264 Q C 1.890 177.752 176.000 -0.230 0.000 0.981 264 Q CA 1.757 57.353 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 -0.178 119.666 119.914 -0.118 0.000 2.453 265 V HA -0.180 3.940 4.120 0.000 0.000 0.247 265 V C 2.038 178.097 176.094 -0.059 0.000 1.048 265 V CA 1.976 64.242 62.300 -0.057 0.000 1.049 265 V CB -0.593 31.226 31.823 -0.005 0.000 0.672 265 V HN 0.392 nan 8.190 nan 0.000 0.457 266 T N -0.196 114.294 114.554 -0.108 0.000 2.977 266 T HA -0.146 4.204 4.350 0.000 0.000 0.271 266 T C 1.514 176.148 174.700 -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 1.398 121.465 120.200 -0.221 0.000 2.515 267 E HA -0.037 4.313 4.350 0.000 0.000 0.201 267 E C 1.758 178.330 176.600 -0.048 0.000 1.071 267 E CA 0.746 57.048 56.400 -0.163 0.000 0.880 267 E CB -0.025 29.536 29.700 -0.232 0.000 0.828 267 E HN 0.592 nan 8.360 nan 0.000 0.540 268 S N -0.550 115.155 115.700 0.009 0.000 2.578 268 S HA 0.136 4.606 4.470 0.000 0.000 0.231 268 S C 0.333 175.042 174.600 0.182 0.000 0.994 268 S CA -0.287 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 -0.590 119.634 120.200 0.041 0.000 3.286 269 E HA -0.147 4.203 4.350 0.000 0.000 0.292 269 E C -1.076 175.364 176.600 -0.267 0.000 0.928 269 E CA 0.832 57.172 56.400 -0.100 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 0.171 120.104 119.950 -0.029 0.000 2.482 270 F HA 0.427 4.954 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 -0.466 57.517 58.000 -0.028 0.000 0.955 270 F CB 1.588 40.565 39.000 -0.040 0.000 1.136 270 F HN -0.100 nan 8.300 nan 0.000 0.452 271 S N 2.224 118.012 115.700 0.146 0.000 2.565 271 S HA 0.769 5.239 4.470 0.000 0.000 0.274 271 S C 0.069 174.733 174.600 0.106 0.000 1.309 271 S CA -0.888 57.372 58.200 0.099 0.000 1.043 271 S CB 1.362 64.605 63.200 0.070 0.000 0.939 271 S HN 0.831 nan 8.310 nan 0.000 0.504 272 A N 1.851 124.722 122.820 0.086 0.000 2.327 272 A HA 0.608 4.928 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 -0.102 51.985 52.037 0.083 0.000 0.801 272 A CB 0.163 19.221 19.000 0.097 0.000 1.062 272 A HN 1.715 nan 8.150 nan 0.000 0.496 273 S N -1.614 114.183 115.700 0.162 0.000 2.733 273 S HA 0.519 4.989 4.470 0.000 0.000 0.270 273 S C 0.355 175.077 174.600 0.203 0.000 1.062 273 S CA 0.463 58.768 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 2.150 nan 8.310 nan 0.000 0.666 274 G N 0.783 109.757 108.800 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 -1.995 173.056 174.900 0.253 0.000 1.465 274 G CA -0.809 44.412 45.100 0.201 0.000 0.824 274 G HN 0.281 nan 8.290 nan 0.000 0.509 275 I N 1.061 121.685 120.570 0.091 0.000 2.439 275 I HA 0.358 4.528 4.170 0.000 0.000 0.285 275 I C -0.382 175.737 176.117 0.003 0.000 1.021 275 I CA -1.056 60.305 61.300 0.101 0.000 1.091 275 I CB 2.133 40.173 38.000 0.066 0.000 1.242 275 I HN 0.148 nan 8.210 nan 0.000 0.439 276 V N 7.635 127.590 119.914 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 -0.246 62.064 62.300 0.016 0.000 0.889 276 V CB 1.290 33.112 31.823 -0.001 0.000 0.985 276 V HN 0.495 nan 8.190 nan 0.000 0.459 277 L N 3.457 124.715 121.223 0.059 0.000 2.415 277 L HA 0.564 4.904 4.340 0.000 0.000 0.256 277 L C -0.227 176.713 176.870 0.116 0.000 1.010 277 L CA -0.771 54.157 54.840 0.147 0.000 0.826 277 L CB 2.250 44.409 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 -1.465 51.655 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 -0.169 nan 4.420 nan 0.000 0.218 279 P C 1.296 178.686 177.300 0.151 0.000 1.152 279 P CA 1.178 64.379 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 -0.277 120.276 120.500 0.089 0.000 2.083 280 R HA -0.130 4.210 4.340 0.000 0.000 0.237 280 R C 1.724 178.071 176.300 0.078 0.000 1.137 280 R CA 1.611 57.748 56.100 0.062 0.000 0.951 280 R CB -1.205 29.117 30.300 0.037 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 1.695 178.037 176.300 0.070 0.000 0.978 281 D CA 0.589 54.586 54.000 -0.005 0.000 0.829 281 D CB -0.489 40.265 40.800 -0.077 0.000 0.981 281 D HN 0.397 nan 8.370 nan 0.000 0.464 282 W N 1.665 122.950 121.300 -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 58.549 57.345 -0.035 0.000 1.236 282 W CB -0.141 29.309 29.460 -0.017 0.000 1.130 282 W HN 0.114 nan 8.180 nan 0.000 0.541 283 H N 1.032 119.964 119.070 -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 2.517 58.381 56.048 -0.307 0.000 1.311 283 H CB -0.705 28.989 29.762 -0.112 0.000 1.379 283 H HN -0.033 nan 8.280 nan 0.000 0.494 284 N N 0.248 118.846 118.700 -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 38.420 38.487 -0.102 0.000 0.965 284 N HN 0.482 nan 8.380 nan 0.000 0.437 285 I N 0.726 121.127 120.570 -0.282 0.000 2.277 285 I HA -0.121 4.049 4.170 0.000 0.000 0.243 285 I C 2.283 178.077 176.117 -0.538 0.000 1.094 285 I CA 0.603 61.746 61.300 -0.262 0.000 1.393 285 I CB -0.274 37.653 38.000 -0.121 0.000 1.078 285 I HN 0.012 nan 8.210 nan 0.000 0.417 286 A N 0.837 123.062 122.820 -0.992 0.000 2.019 286 A HA -0.059 4.261 4.320 0.000 0.000 0.219 286 A C 1.826 179.130 177.584 -0.467 0.000 1.164 286 A CA 1.068 52.398 52.037 -1.178 0.000 0.644 286 A CB -0.660 17.664 19.000 -1.126 0.000 0.805 286 A HN 0.429 nan 8.150 nan 0.000 0.449 287 L N 0.591 121.594 121.223 -0.367 0.000 3.001 287 L HA 0.288 4.628 4.340 0.000 0.000 0.234 287 L C -0.430 176.420 176.870 -0.033 0.000 1.321 287 L CA -0.387 54.382 54.840 -0.118 0.000 1.138 287 L CB -0.418 41.495 42.059 -0.243 0.000 1.503 287 L HN 0.255 nan 8.230 nan 0.000 0.487 288 L N 0.703 121.942 121.223 0.027 0.000 2.399 288 L HA 0.380 4.720 4.340 0.000 0.000 0.266 288 L C 0.096 176.927 176.870 -0.066 0.000 1.114 288 L CA -0.173 54.673 54.840 0.009 0.000 0.804 288 L CB 1.244 43.368 42.059 0.108 0.000 1.146 288 L HN 0.252 nan 8.230 nan 0.000 0.451 289 K N 0.458 120.779 120.400 -0.133 0.000 2.443 289 K HA 0.407 4.727 4.320 0.000 0.000 0.251 289 K C -1.363 175.169 176.600 -0.113 0.000 0.972 289 K CA -0.941 55.224 56.287 -0.203 0.000 0.833 289 K CB 1.976 34.286 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 0.132 4.772 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 0.269 41.037 40.800 -0.054 0.000 1.142 290 D HN 0.312 nan 8.370 nan 0.000 0.595 291 N N -0.699 117.974 118.700 -0.045 0.000 2.223 291 N HA -0.114 4.626 4.740 0.000 0.000 0.185 291 N C 1.255 176.737 175.510 -0.046 0.000 1.016 291 N CA 0.994 54.021 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 -1.261 118.910 120.200 -0.047 0.000 2.072 292 E HA -0.017 4.333 4.350 0.000 0.000 0.191 292 E C 1.180 177.742 176.600 -0.063 0.000 0.985 292 E CA 1.112 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 0.487 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 0.117 120.540 120.500 -0.128 0.000 2.734 294 R HA 0.316 4.656 4.340 0.000 0.000 0.266 294 R C -0.190 176.022 176.300 -0.145 0.000 1.044 294 R CA -0.112 55.938 56.100 -0.084 0.000 1.128 294 R CB -0.030 30.257 30.300 -0.023 0.000 1.010 294 R HN 0.309 nan 8.270 nan 0.000 0.461 295 Y N 1.695 121.964 120.300 -0.052 0.000 2.346 295 Y HA -0.010 4.540 4.550 0.000 0.000 0.330 295 Y C 1.885 177.760 175.900 -0.040 0.000 1.178 295 Y CA -0.262 57.809 58.100 -0.047 0.000 1.331 295 Y CB 0.517 38.936 38.460 -0.068 0.000 1.253 295 Y HN 0.350 nan 8.280 nan 0.000 0.529 296 I N 1.224 121.861 120.570 0.113 0.000 2.233 296 I HA -0.239 3.931 4.170 0.000 0.000 0.243 296 I C 1.626 177.655 176.117 -0.145 0.000 1.093 296 I CA 1.441 62.714 61.300 -0.045 0.000 1.380 296 I CB -0.949 36.990 38.000 -0.102 0.000 1.067 296 I HN 0.595 nan 8.210 nan 0.000 0.413 297 F N 0.881 120.813 119.950 -0.030 0.000 2.473 297 F HA 0.381 4.908 4.527 0.000 0.000 0.294 297 F C 1.266 177.044 175.800 -0.037 0.000 1.103 297 F CA 0.457 58.429 58.000 -0.047 0.000 1.442 297 F CB -0.133 38.830 39.000 -0.062 0.000 1.097 297 F HN 0.124 nan 8.300 nan 0.000 0.547 298 G N -0.718 108.157 108.800 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 -0.462 174.390 174.900 -0.081 0.000 1.672 298 G CA -0.536 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 0.986 109.750 108.800 -0.060 0.000 2.614 299 G HA2 0.448 4.408 3.960 0.000 0.000 0.239 299 G HA3 0.448 4.408 3.960 0.000 0.000 0.239 299 G C -0.662 174.072 174.900 -0.277 0.000 1.240 299 G CA -0.662 44.372 45.100 -0.110 0.000 0.842 299 G HN 0.427 nan 8.290 nan 0.000 0.584 300 P HA -0.161 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 31.808 31.700 -0.262 0.000 0.764 301 Q N -0.614 119.102 119.800 -0.142 0.000 2.135 301 Q HA -0.021 4.319 4.340 0.000 0.000 0.204 301 Q C 0.498 176.457 176.000 -0.068 0.000 0.981 301 Q CA 1.350 57.104 55.803 -0.082 0.000 0.856 301 Q CB -0.295 28.412 28.738 -0.052 0.000 0.902 301 Q HN 0.192 nan 8.270 nan 0.000 0.425 302 A N -1.577 121.193 122.820 -0.083 0.000 2.594 302 A HA 0.509 4.829 4.320 0.000 0.000 0.295 302 A C -1.625 175.945 177.584 -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 19.511 19.000 0.013 0.000 1.285 302 A HN 0.230 nan 8.150 nan 0.000 0.405 303 F N 1.348 121.261 119.950 -0.062 0.000 2.396 303 F HA 0.434 4.961 4.527 0.000 0.000 0.343 303 F C 1.352 177.137 175.800 -0.024 0.000 1.104 303 F CA 0.185 58.145 58.000 -0.067 0.000 1.161 303 F CB 1.307 40.276 39.000 -0.051 0.000 1.146 303 F HN 0.645 nan 8.300 nan 0.000 0.522 304 T N 3.839 118.660 114.554 0.446 0.000 2.930 304 T HA 0.147 4.497 4.350 0.000 0.000 0.306 304 T C 0.178 175.036 174.700 0.263 0.000 1.045 304 T CA -0.706 61.572 62.100 0.297 0.000 1.134 304 T CB 0.263 69.312 68.868 0.302 0.000 0.961 304 T HN 0.718 nan 8.240 nan 0.000 0.545 305 S N 4.449 120.269 115.700 0.201 0.000 2.600 305 S HA 0.196 4.666 4.470 0.000 0.000 0.265 305 S C 0.451 175.190 174.600 0.232 0.000 1.325 305 S CA -0.845 57.448 58.200 0.155 0.000 1.002 305 S CB 0.305 63.568 63.200 0.105 0.000 0.921 305 S HN 0.754 nan 8.310 nan 0.000 0.554 306 N N 1.397 120.190 118.700 0.154 0.000 3.103 306 N HA 0.293 5.033 4.740 0.000 0.000 0.305 306 N C -0.783 174.717 175.510 -0.017 0.000 1.232 306 N CA 0.325 53.428 53.050 0.088 0.000 1.190 306 N CB -0.792 37.657 38.487 -0.063 0.000 1.461 306 N HN 0.560 nan 8.380 nan 0.000 0.538 307 I N 0.494 121.124 120.570 0.099 0.000 2.802 307 I HA 0.414 4.584 4.170 0.000 0.000 0.298 307 I C -0.578 175.634 176.117 0.159 0.000 1.176 307 I CA -0.593 60.750 61.300 0.072 0.000 1.025 307 I CB 2.557 40.607 38.000 0.085 0.000 1.243 307 I HN -0.015 nan 8.210 nan 0.000 0.424 308 M N 5.272 124.936 119.600 0.107 0.000 2.255 308 M HA 0.236 4.716 4.480 0.000 0.000 0.275 308 M C -1.620 174.767 176.300 0.146 0.000 1.050 308 M CA -0.074 55.286 55.300 0.100 0.000 0.978 308 M CB 1.423 34.147 32.600 0.207 0.000 1.761 308 M HN 0.720 nan 8.290 nan 0.000 0.479 309 W N 3.268 124.638 121.300 0.117 0.000 4.849 309 W HA -0.206 4.454 4.660 0.000 0.000 0.358 309 W C 1.076 177.633 176.519 0.063 0.000 1.331 309 W CA 1.090 58.477 57.345 0.070 0.000 0.844 309 W CB -2.122 27.378 29.460 0.067 0.000 2.434 309 W HN 1.171 nan 8.180 nan 0.000 1.458 310 G N -1.406 107.507 108.800 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 0.225 45.409 45.100 0.139 0.000 0.632 310 G HN 0.377 nan 8.290 nan 0.000 0.533 311 L N 1.022 122.336 121.223 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 -2.388 52.522 54.840 0.118 0.000 0.810 311 L CB 1.924 44.075 42.059 0.153 0.000 1.240 311 L HN -0.169 nan 8.230 nan 0.000 0.427 312 P HA 0.043 nan 4.420 nan 0.000 0.268 312 P C -0.792 176.450 177.300 -0.097 0.000 1.204 312 P CA -0.117 62.964 63.100 -0.032 0.000 0.768 312 P CB 0.755 32.440 31.700 -0.026 0.000 0.842 313 V N 4.831 124.613 119.914 -0.220 0.000 2.439 313 V HA 0.223 4.343 4.120 0.000 0.000 0.282 313 V C 0.266 176.133 176.094 -0.379 0.000 1.039 313 V CA -0.429 61.631 62.300 -0.401 0.000 0.913 313 V CB 1.802 33.085 31.823 -0.901 0.000 0.983 313 V HN 0.205 nan 8.190 nan 0.000 0.460 314 V N 7.117 126.847 119.914 -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 -0.216 0.000 1.023 314 V CA -1.694 60.463 62.300 -0.239 0.000 0.808 314 V CB 1.367 33.071 31.823 -0.198 0.000 1.035 314 V HN 0.770 nan 8.190 nan 0.000 0.445 315 P HA 0.462 nan 4.420 nan 0.000 0.292 315 P C -0.481 176.792 177.300 -0.046 0.000 1.326 315 P CA 0.018 63.051 63.100 -0.110 0.000 0.787 315 P CB 0.884 32.546 31.700 -0.063 0.000 0.903 316 T N 2.835 117.378 114.554 -0.019 0.000 2.916 316 T HA 0.227 4.577 4.350 0.000 0.000 0.298 316 T C 0.872 175.579 174.700 0.013 0.000 1.031 316 T CA -0.783 61.311 62.100 -0.010 0.000 0.993 316 T CB 1.857 70.707 68.868 -0.030 0.000 1.045 316 T HN 0.175 nan 8.240 nan 0.000 0.454 317 K N 1.290 121.699 120.400 0.016 0.000 2.442 317 K HA 0.009 4.329 4.320 0.000 0.000 0.198 317 K C 2.104 178.713 176.600 0.015 0.000 1.044 317 K CA 0.749 57.049 56.287 0.021 0.000 0.948 317 K CB -0.049 32.464 32.500 0.020 0.000 0.762 317 K HN 0.625 nan 8.250 nan 0.000 0.472 318 A N 1.113 123.937 122.820 0.006 0.000 2.119 318 A HA -0.109 4.211 4.320 0.000 0.000 0.217 318 A C 1.183 178.774 177.584 0.011 0.000 1.153 318 A CA 0.578 52.614 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 0.541 120.355 119.800 0.024 0.000 2.294 319 Q HA 0.579 4.919 4.340 0.000 0.000 0.257 319 Q C -0.108 175.927 176.000 0.057 0.000 0.955 319 Q CA 0.139 55.969 55.803 0.044 0.000 0.936 319 Q CB 0.809 29.584 28.738 0.061 0.000 1.188 319 Q HN 0.416 nan 8.270 nan 0.000 0.420 320 A N 3.599 126.452 122.820 0.055 0.000 2.520 320 A HA 0.475 4.795 4.320 0.000 0.000 0.235 320 A C 0.006 177.644 177.584 0.090 0.000 1.065 320 A CA 0.267 52.339 52.037 0.059 0.000 0.764 320 A CB -0.146 18.882 19.000 0.047 0.000 1.002 320 A HN 0.976 nan 8.150 nan 0.000 0.502 321 A N 1.307 124.176 122.820 0.081 0.000 2.492 321 A HA 0.500 4.820 4.320 0.000 0.000 0.254 321 A C 1.547 179.213 177.584 0.137 0.000 1.091 321 A CA 0.685 52.779 52.037 0.095 0.000 0.768 321 A CB -0.815 18.224 19.000 0.065 0.000 1.028 321 A HN 2.774 nan 8.150 nan 0.000 0.498 322 G N 2.208 111.131 108.800 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 0.229 175.412 174.900 0.470 0.000 0.982 322 G CA 0.417 45.737 45.100 0.367 0.000 0.662 322 G HN 1.264 nan 8.290 nan 0.000 0.527 323 T N 0.489 115.256 114.554 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 0.290 0.000 1.003 323 T CA -0.053 62.155 62.100 0.180 0.000 0.977 323 T CB 1.737 70.640 68.868 0.058 0.000 0.996 323 T HN 1.009 nan 8.240 nan 0.000 0.448 324 F N -0.562 119.439 119.950 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 -0.931 57.123 58.000 0.091 0.000 0.931 324 F CB 1.532 40.585 39.000 0.088 0.000 1.260 324 F HN 0.369 nan 8.300 nan 0.000 0.465 325 T N 2.450 117.191 114.554 0.312 0.000 2.928 325 T HA 0.662 5.012 4.350 0.000 0.000 0.296 325 T C -1.323 173.619 174.700 0.403 0.000 1.000 325 T CA -0.624 61.636 62.100 0.268 0.000 0.989 325 T CB 1.702 70.711 68.868 0.235 0.000 1.005 325 T HN 0.642 nan 8.240 nan 0.000 0.442 326 V N 1.675 121.798 119.914 0.348 0.000 2.789 326 V HA 1.029 5.149 4.120 0.000 0.000 0.311 326 V C 0.367 176.486 176.094 0.042 0.000 1.073 326 V CA -0.407 62.079 62.300 0.309 0.000 0.921 326 V CB 1.930 33.905 31.823 0.253 0.000 1.009 326 V HN 1.240 nan 8.190 nan 0.000 0.426 327 G N 1.763 110.495 108.800 -0.114 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 -0.434 0.000 1.287 327 G CA -0.031 44.802 45.100 -0.445 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 0.775 175.576 174.900 -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 1.186 121.134 119.950 -0.004 0.000 2.147 329 F HA -0.206 4.321 4.527 0.000 0.000 0.301 329 F C 2.572 178.344 175.800 -0.047 0.000 1.084 329 F CA 1.447 59.438 58.000 -0.017 0.000 1.268 329 F CB -0.017 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 -0.235 120.256 120.400 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 1.082 55.110 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 0.472 nan 8.370 nan 0.000 0.529 331 M N -1.255 118.306 119.600 -0.065 0.000 3.401 331 M HA 0.335 4.815 4.480 0.000 0.000 0.488 331 M C 0.420 176.568 176.300 -0.254 0.000 1.561 331 M CA -0.060 55.150 55.300 -0.149 0.000 0.745 331 M CB 0.961 33.520 32.600 -0.067 0.000 1.531 331 M HN 0.018 nan 8.290 nan 0.000 0.548 332 A N -0.453 122.250 122.820 -0.195 0.000 2.026 332 A HA 0.564 4.884 4.320 0.000 0.000 0.201 332 A C 0.611 178.182 177.584 -0.022 0.000 1.318 332 A CA 0.399 52.325 52.037 -0.185 0.000 0.857 332 A CB 0.473 19.348 19.000 -0.209 0.000 0.939 332 A HN 0.355 nan 8.150 nan 0.000 0.476 333 S N -1.280 114.422 115.700 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 1.819 65.023 63.200 0.006 0.000 1.127 333 S HN 0.472 nan 8.310 nan 0.000 0.474 334 Q N 1.188 121.074 119.800 0.144 0.000 2.315 334 Q HA 0.619 4.959 4.340 0.000 0.000 0.273 334 Q C -1.968 173.992 176.000 -0.066 0.000 1.053 334 Q CA -0.601 55.188 55.803 -0.023 0.000 0.817 334 Q CB 1.669 30.376 28.738 -0.051 0.000 1.326 334 Q HN 0.513 nan 8.270 nan 0.000 0.423 335 V N 3.436 123.229 119.914 -0.202 0.000 2.432 335 V HA 0.370 4.490 4.120 0.000 0.000 0.275 335 V C -1.020 174.922 176.094 -0.254 0.000 1.043 335 V CA -0.246 61.983 62.300 -0.118 0.000 0.925 335 V CB 0.533 32.307 31.823 -0.081 0.000 0.985 335 V HN 0.676 nan 8.190 nan 0.000 0.466 336 W N 2.760 124.065 121.300 0.008 0.000 2.361 336 W HA 0.468 5.128 4.660 0.000 0.000 0.314 336 W C -0.115 176.410 176.519 0.009 0.000 1.041 336 W CA -0.622 56.732 57.345 0.014 0.000 1.241 336 W CB 0.980 30.454 29.460 0.022 0.000 1.279 336 W HN 0.473 nan 8.180 nan 0.000 0.436 337 D N 3.098 123.605 120.400 0.179 0.000 2.313 337 D HA 0.094 4.734 4.640 0.000 0.000 0.239 337 D C 1.217 177.594 176.300 0.127 0.000 1.142 337 D CA -0.259 53.810 54.000 0.115 0.000 0.847 337 D CB 1.887 42.720 40.800 0.054 0.000 1.082 337 D HN 0.311 nan 8.370 nan 0.000 0.480 338 R N 3.216 123.778 120.500 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 0.972 57.121 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 0.497 nan 8.270 nan 0.000 0.435 339 M N 1.107 120.738 119.600 0.051 0.000 2.271 339 M HA 0.307 4.787 4.480 0.000 0.000 0.285 339 M C -1.588 174.734 176.300 0.036 0.000 1.059 339 M CA -0.769 54.555 55.300 0.040 0.000 0.940 339 M CB 1.886 34.507 32.600 0.035 0.000 1.636 339 M HN 0.043 nan 8.290 nan 0.000 0.460 340 D N 2.597 123.016 120.400 0.032 0.000 2.371 340 D HA 0.261 4.901 4.640 0.000 0.000 0.242 340 D C -0.045 176.271 176.300 0.028 0.000 1.218 340 D CA 0.171 54.187 54.000 0.026 0.000 0.945 340 D CB 0.933 41.746 40.800 0.022 0.000 1.137 340 D HN 0.777 nan 8.370 nan 0.000 0.464 341 A N 0.935 123.771 122.820 0.026 0.000 2.515 341 A HA 0.336 4.656 4.320 0.000 0.000 0.263 341 A C 0.120 177.725 177.584 0.036 0.000 1.096 341 A CA 0.305 52.362 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 0.385 nan 8.150 nan 0.000 0.505 342 T N 1.732 116.311 114.554 0.042 0.000 2.907 342 T HA 0.581 4.931 4.350 0.000 0.000 0.292 342 T C -0.658 174.071 174.700 0.048 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 33.592 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 -1.324 175.296 176.600 0.032 0.000 0.895 344 E CA -0.834 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 -1.183 118.747 119.914 0.027 0.000 2.769 345 V HA 0.809 4.929 4.120 0.000 0.000 0.312 345 V C -0.523 175.583 176.094 0.019 0.000 1.061 345 V CA -0.601 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 2.383 118.093 115.700 0.017 0.000 2.647 346 S HA 0.551 5.021 4.470 0.000 0.000 0.300 346 S C 0.429 175.043 174.600 0.024 0.000 1.129 346 S CA -0.772 57.432 58.200 0.007 0.000 1.029 346 S CB 1.848 65.037 63.200 -0.019 0.000 1.007 346 S HN 0.818 nan 8.310 nan 0.000 0.484 347 R N 2.569 123.092 120.500 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 56.890 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 0.717 nan 8.270 nan 0.000 0.479 348 E N 0.493 120.716 120.200 0.038 0.000 2.476 348 E HA -0.009 4.341 4.350 0.000 0.000 0.196 348 E C -0.538 176.058 176.600 -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 1.530 121.921 120.400 -0.016 0.000 2.412 349 D HA -0.017 4.623 4.640 0.000 0.000 0.257 349 D C 0.407 176.676 176.300 -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 40.993 40.800 -0.099 0.000 1.132 349 D HN 0.029 nan 8.370 nan 0.000 0.493 350 R N 2.340 122.807 120.500 -0.056 0.000 3.835 350 R HA -0.299 4.041 4.340 0.000 0.000 0.455 350 R C 0.415 176.719 176.300 0.007 0.000 0.241 350 R CA 1.918 57.995 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 0.494 120.903 120.400 0.015 0.000 2.325 351 D HA 0.078 4.718 4.640 0.000 0.000 0.234 351 D C 0.613 176.949 176.300 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 0.060 118.797 118.700 0.061 0.000 2.166 352 N HA -0.129 4.611 4.740 0.000 0.000 0.186 352 N C 0.918 176.493 175.510 0.108 0.000 1.019 352 N CA 0.609 53.701 53.050 0.069 0.000 0.856 352 N CB -0.361 38.160 38.487 0.058 0.000 0.993 352 N HN 0.269 nan 8.380 nan 0.000 0.426 353 F N 0.685 120.629 119.950 -0.010 0.000 2.186 353 F HA -0.083 4.444 4.527 0.000 0.000 0.299 353 F C 1.893 177.692 175.800 -0.002 0.000 1.090 353 F CA 0.869 58.865 58.000 -0.006 0.000 1.307 353 F CB -0.215 38.780 39.000 -0.009 0.000 1.019 353 F HN -0.172 nan 8.300 nan 0.000 0.489 354 V N 0.061 119.973 119.914 -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 1.696 63.944 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 0.128 120.506 120.400 -0.035 0.000 2.525 355 K HA 0.052 4.372 4.320 0.000 0.000 0.192 355 K C 0.171 176.748 176.600 -0.038 0.000 1.029 355 K CA 0.093 56.365 56.287 -0.025 0.000 1.029 355 K CB -0.125 32.378 32.500 0.005 0.000 0.814 355 K HN 0.406 nan 8.250 nan 0.000 0.503 356 N N 1.070 119.727 118.700 -0.072 0.000 2.727 356 N HA -0.166 4.574 4.740 0.000 0.000 0.251 356 N C -0.652 174.848 175.510 -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 37.971 38.487 -0.079 0.000 0.912 356 N HN 0.184 nan 8.380 nan 0.000 0.545 357 M N 0.077 119.683 119.600 0.009 0.000 2.852 357 M HA 0.602 5.082 4.480 0.000 0.000 0.301 357 M C -0.109 176.220 176.300 0.049 0.000 1.229 357 M CA -0.742 54.579 55.300 0.034 0.000 0.832 357 M CB 1.471 34.099 32.600 0.046 0.000 1.726 357 M HN 0.109 nan 8.290 nan 0.000 0.497 358 L N 0.277 121.535 121.223 0.058 0.000 2.562 358 L HA 0.505 4.845 4.340 0.000 0.000 0.266 358 L C -1.183 175.733 176.870 0.078 0.000 0.949 358 L CA 0.178 55.054 54.840 0.061 0.000 0.879 358 L CB 1.954 44.045 42.059 0.054 0.000 1.278 358 L HN 0.678 nan 8.230 nan 0.000 0.404 359 T N 6.264 120.860 114.554 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 0.676 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 4.081 124.727 120.570 0.128 0.000 2.362 360 I HA 0.417 4.587 4.170 0.000 0.000 0.289 360 I C -0.694 175.494 176.117 0.119 0.000 0.994 360 I CA -0.910 60.444 61.300 0.090 0.000 1.158 360 I CB 1.478 39.511 38.000 0.057 0.000 1.315 360 I HN 0.305 nan 8.210 nan 0.000 0.451 361 L N 7.379 128.661 121.223 0.099 0.000 2.331 361 L HA 0.658 4.998 4.340 0.000 0.000 0.275 361 L C -1.007 175.922 176.870 0.098 0.000 1.022 361 L CA -0.176 54.739 54.840 0.126 0.000 0.812 361 L CB 1.772 43.893 42.059 0.103 0.000 1.257 361 L HN 0.770 nan 8.230 nan 0.000 0.435 362 C N 5.291 124.674 119.300 0.140 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 -0.283 58.825 59.018 0.149 0.000 1.317 362 C CB 0.111 27.949 27.740 0.164 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 0.834 5.184 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 0.022 120.247 120.200 0.041 0.000 2.431 364 E HA 0.240 4.590 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 -0.658 55.760 56.400 0.031 0.000 0.839 364 E CB 1.717 31.428 29.700 0.019 0.000 1.218 364 E HN 0.514 nan 8.360 nan 0.000 0.424 365 R N 3.578 124.098 120.500 0.034 0.000 2.393 365 R HA 0.534 4.874 4.340 0.000 0.000 0.315 365 R C -0.451 175.878 176.300 0.048 0.000 0.952 365 R CA -0.562 55.561 56.100 0.038 0.000 0.842 365 R CB 1.201 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 1.086 122.338 121.223 0.048 0.000 2.260 366 L HA 0.896 5.236 4.340 0.000 0.000 0.265 366 L C -0.350 176.569 176.870 0.083 0.000 1.015 366 L CA -1.141 53.739 54.840 0.065 0.000 0.826 366 L CB 1.968 44.056 42.059 0.048 0.000 1.373 366 L HN 0.702 nan 8.230 nan 0.000 0.450 367 A N 1.738 124.628 122.820 0.116 0.000 2.522 367 A HA 0.519 4.839 4.320 0.000 0.000 0.290 367 A C -1.839 175.850 177.584 0.176 0.000 1.047 367 A CA -0.322 51.794 52.037 0.132 0.000 0.935 367 A CB 0.976 20.061 19.000 0.141 0.000 1.451 367 A HN 0.390 nan 8.150 nan 0.000 0.398 368 L N 2.789 124.078 121.223 0.110 0.000 2.265 368 L HA 0.834 5.174 4.340 0.000 0.000 0.289 368 L C 0.266 177.132 176.870 -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 -0.118 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 3.324 122.348 119.070 -0.077 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 -0.103 0.000 1.269 370 H CA -0.015 56.028 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 1.625 121.827 120.300 -0.164 0.000 2.109 371 Y HA -0.077 4.473 4.550 0.000 0.000 0.285 371 Y C 1.159 177.001 175.900 -0.096 0.000 1.131 371 Y CA 0.883 58.826 58.100 -0.261 0.000 1.121 371 Y CB 0.174 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 0.268 120.807 120.500 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 -1.455 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 0.675 177.940 177.300 -0.058 0.000 1.150 373 P CA 1.025 64.107 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 -1.056 113.467 114.554 -0.052 0.000 3.072 374 T HA 0.012 4.362 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 1.132 63.202 62.100 -0.048 0.000 1.107 374 T CB -0.468 68.387 68.868 -0.021 0.000 0.910 374 T HN 0.067 nan 8.240 nan 0.000 0.513 375 A N 0.676 123.427 122.820 -0.114 0.000 2.337 375 A HA 0.491 4.811 4.320 0.000 0.000 0.227 375 A C 0.547 178.010 177.584 -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 0.524 4.694 4.170 0.000 0.000 0.298 376 I C -1.068 175.006 176.117 -0.072 0.000 1.089 376 I CA -0.788 60.405 61.300 -0.178 0.000 1.041 376 I CB 2.283 40.183 38.000 -0.168 0.000 1.235 376 I HN -0.034 nan 8.210 nan 0.000 0.423 377 I N 4.316 124.874 120.570 -0.020 0.000 2.619 377 I HA 0.404 4.574 4.170 0.000 0.000 0.292 377 I C -0.738 175.371 176.117 -0.013 0.000 1.100 377 I CA -0.673 60.643 61.300 0.027 0.000 1.043 377 I CB 2.448 40.524 38.000 0.127 0.000 1.239 377 I HN 0.479 nan 8.210 nan 0.000 0.420 378 K N 3.878 124.216 120.400 -0.103 0.000 2.270 378 K HA 0.842 5.162 4.320 0.000 0.000 0.255 378 K C -0.808 175.489 176.600 -0.505 0.000 0.936 378 K CA -0.411 55.709 56.287 -0.279 0.000 0.809 378 K CB 2.279 34.678 32.500 -0.169 0.000 1.131 378 K HN 0.872 nan 8.250 nan 0.000 0.427 379 G N 0.945 109.042 108.800 -1.172 0.000 2.694 379 G HA2 0.546 4.506 3.960 0.000 0.000 0.290 379 G HA3 0.546 4.506 3.960 0.000 0.000 0.290 379 G C -1.474 172.845 174.900 -0.968 0.000 1.386 379 G CA -0.492 43.828 45.100 -1.300 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 -0.438 0.000 2.881 380 T HA 0.467 4.817 4.350 0.000 0.000 0.290 380 T C -1.091 173.585 174.700 -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 -0.028 0.000 0.997 380 T HN 0.285 nan 8.240 nan 0.000 0.443 381 F N 1.798 121.863 119.950 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 -0.498 57.604 58.000 0.170 0.000 1.177 381 F CB 0.735 39.827 39.000 0.153 0.000 1.110 381 F HN 0.376 nan 8.300 nan 0.000 0.522 382 S N 2.956 118.812 115.700 0.259 0.000 2.835 382 S HA 0.501 4.971 4.470 0.000 0.000 0.286 382 S C -0.292 174.404 174.600 0.161 0.000 1.194 382 S CA -0.455 57.851 58.200 0.177 0.000 1.031 382 S CB -0.209 63.072 63.200 0.136 0.000 1.216 382 S HN 0.730 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 0.113 0.000 0.593 383 S HN 0.000 nan 8.310 nan 0.000 0.517