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 2fs3_1_C DATA FIRST_RESID 104 DATA SEQUENCE SLGSDADSAG SLIQPMQIPG IIMPGLRRLT IRDLLAQGRT SSNALEYVRE DATA SEQUENCE EVFTNNADVV AEKALYPESD 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 -0.002 0.000 1.107 104 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 105 L N 5.592 126.814 121.223 -0.002 0.000 2.470 105 L HA 0.785 5.125 4.340 0.000 0.000 0.253 105 L C 0.516 177.384 176.870 -0.002 0.000 1.163 105 L CA 0.315 55.154 54.840 -0.002 0.000 0.932 105 L CB 0.768 42.825 42.059 -0.002 0.000 1.213 105 L HN 0.786 nan 8.230 nan 0.000 0.485 106 G N 0.582 109.380 108.800 -0.002 0.000 2.531 106 G HA2 0.355 4.315 3.960 0.000 0.000 0.281 106 G HA3 0.355 4.315 3.960 0.000 0.000 0.281 106 G C 0.169 175.067 174.900 -0.003 0.000 1.382 106 G CA -0.254 44.845 45.100 -0.003 0.000 1.045 106 G HN 0.393 nan 8.290 nan 0.000 0.533 107 S N 0.365 116.063 115.700 -0.003 0.000 2.614 107 S HA 0.168 4.638 4.470 0.000 0.000 0.230 107 S C 0.187 174.785 174.600 -0.004 0.000 0.952 107 S CA -0.362 57.836 58.200 -0.003 0.000 0.949 107 S CB -0.201 62.997 63.200 -0.004 0.000 0.786 107 S HN 0.486 nan 8.310 nan 0.000 0.478 108 D N 1.530 121.928 120.400 -0.003 0.000 2.362 108 D HA 0.182 4.822 4.640 0.000 0.000 0.238 108 D C 1.354 177.652 176.300 -0.003 0.000 1.212 108 D CA 0.121 54.119 54.000 -0.003 0.000 0.902 108 D CB 0.726 41.524 40.800 -0.003 0.000 1.180 108 D HN 0.216 nan 8.370 nan 0.000 0.445 109 A N 1.177 123.995 122.820 -0.003 0.000 1.898 109 A HA -0.175 4.145 4.320 0.000 0.000 0.216 109 A C 1.606 179.188 177.584 -0.003 0.000 1.181 109 A CA 1.577 53.612 52.037 -0.004 0.000 0.620 109 A CB -0.367 18.630 19.000 -0.004 0.000 0.819 109 A HN 0.732 nan 8.150 nan 0.000 0.442 110 D N -0.639 119.759 120.400 -0.003 0.000 2.350 110 D HA -0.029 4.611 4.640 0.000 0.000 0.216 110 D C 1.247 177.546 176.300 -0.003 0.000 0.968 110 D CA 1.116 55.115 54.000 -0.003 0.000 0.894 110 D CB -0.056 40.742 40.800 -0.002 0.000 0.909 110 D HN 0.347 nan 8.370 nan 0.000 0.520 111 S N -0.649 115.050 115.700 -0.003 0.000 2.496 111 S HA 0.553 5.023 4.470 0.000 0.000 0.260 111 S C 1.086 175.684 174.600 -0.003 0.000 1.122 111 S CA 0.161 58.360 58.200 -0.003 0.000 1.019 111 S CB 1.130 64.328 63.200 -0.003 0.000 1.226 111 S HN 0.157 nan 8.310 nan 0.000 0.502 112 A N -0.098 122.721 122.820 -0.003 0.000 2.251 112 A HA 0.320 4.640 4.320 0.000 0.000 0.209 112 A C 1.809 179.391 177.584 -0.003 0.000 1.187 112 A CA 0.923 52.958 52.037 -0.003 0.000 0.823 112 A CB -1.187 17.811 19.000 -0.003 0.000 0.846 112 A HN 0.841 nan 8.150 nan 0.000 0.486 113 G N -0.093 108.705 108.800 -0.003 0.000 2.479 113 G HA2 -0.130 3.830 3.960 0.000 0.000 0.220 113 G HA3 -0.130 3.830 3.960 0.000 0.000 0.220 113 G C 1.094 175.992 174.900 -0.004 0.000 1.115 113 G CA 1.036 46.134 45.100 -0.004 0.000 0.757 113 G HN 0.461 nan 8.290 nan 0.000 0.560 114 S N 0.094 115.791 115.700 -0.004 0.000 3.120 114 S HA 0.274 4.744 4.470 0.000 0.000 0.259 114 S C 1.121 175.718 174.600 -0.004 0.000 1.191 114 S CA -0.062 58.136 58.200 -0.004 0.000 1.257 114 S CB 0.025 63.223 63.200 -0.004 0.000 0.964 114 S HN 0.412 nan 8.310 nan 0.000 0.473 115 L N 0.475 121.695 121.223 -0.004 0.000 2.713 115 L HA 0.481 4.821 4.340 0.000 0.000 0.223 115 L C 0.075 176.943 176.870 -0.005 0.000 1.040 115 L CA 0.064 54.902 54.840 -0.004 0.000 0.894 115 L CB 0.337 42.394 42.059 -0.004 0.000 1.361 115 L HN 0.334 nan 8.230 nan 0.000 0.490 116 I N -0.353 120.214 120.570 -0.005 0.000 2.371 116 I HA 0.254 4.424 4.170 0.000 0.000 0.290 116 I C -0.466 175.647 176.117 -0.006 0.000 1.028 116 I CA -0.323 60.974 61.300 -0.005 0.000 1.345 116 I CB 0.825 38.822 38.000 -0.005 0.000 1.407 116 I HN 0.130 nan 8.210 nan 0.000 0.501 117 Q N 6.368 126.164 119.800 -0.006 0.000 2.303 117 Q HA 0.453 4.793 4.340 0.000 0.000 0.257 117 Q C -2.108 173.888 176.000 -0.008 0.000 0.941 117 Q CA -1.529 54.270 55.803 -0.007 0.000 0.931 117 Q CB 1.670 30.404 28.738 -0.008 0.000 1.215 117 Q HN 0.583 nan 8.270 nan 0.000 0.437 118 P HA -0.025 nan 4.420 nan 0.000 0.266 118 P C -0.350 176.944 177.300 -0.010 0.000 1.193 118 P CA 0.213 63.307 63.100 -0.009 0.000 0.770 118 P CB 0.433 32.127 31.700 -0.010 0.000 0.836 119 M N 2.836 122.430 119.600 -0.010 0.000 2.227 119 M HA 0.017 4.497 4.480 0.000 0.000 0.349 119 M C 0.027 176.319 176.300 -0.013 0.000 1.443 119 M CA -0.087 55.206 55.300 -0.011 0.000 1.110 119 M CB 0.282 32.876 32.600 -0.010 0.000 1.773 119 M HN 0.285 nan 8.290 nan 0.000 0.463 120 Q N 4.945 124.737 119.800 -0.014 0.000 2.327 120 Q HA 0.345 4.685 4.340 0.000 0.000 0.254 120 Q C -0.792 175.197 176.000 -0.018 0.000 0.952 120 Q CA 0.251 56.044 55.803 -0.017 0.000 0.884 120 Q CB 1.081 29.808 28.738 -0.018 0.000 1.224 120 Q HN 0.729 nan 8.270 nan 0.000 0.422 121 I N 4.646 125.203 120.570 -0.021 0.000 2.337 121 I HA 0.219 4.389 4.170 0.000 0.000 0.285 121 I C -1.891 174.210 176.117 -0.026 0.000 1.041 121 I CA -1.928 59.359 61.300 -0.022 0.000 1.199 121 I CB 0.932 38.919 38.000 -0.022 0.000 1.370 121 I HN 0.227 nan 8.210 nan 0.000 0.470 122 P HA 0.248 nan 4.420 nan 0.000 0.265 122 P C 0.161 177.444 177.300 -0.028 0.000 1.193 122 P CA 0.446 63.531 63.100 -0.025 0.000 0.765 122 P CB 0.574 32.264 31.700 -0.017 0.000 0.823 123 G N 1.805 110.582 108.800 -0.038 0.000 2.907 123 G HA2 -0.105 3.855 3.960 0.000 0.000 0.686 123 G HA3 -0.105 3.855 3.960 0.000 0.000 0.686 123 G C -0.691 174.168 174.900 -0.067 0.000 1.115 123 G CA -0.961 44.114 45.100 -0.042 0.000 0.760 123 G HN 0.472 nan 8.290 nan 0.000 0.620 124 I N 1.834 122.342 120.570 -0.103 0.000 2.532 124 I HA 0.359 4.529 4.170 0.000 0.000 0.292 124 I C 1.070 177.142 176.117 -0.075 0.000 1.014 124 I CA -0.809 60.397 61.300 -0.156 0.000 1.340 124 I CB 1.349 39.114 38.000 -0.390 0.000 1.422 124 I HN 0.371 nan 8.210 nan 0.000 0.528 125 I N 6.183 126.716 120.570 -0.061 0.000 2.243 125 I HA 0.154 4.324 4.170 0.000 0.000 0.297 125 I C 0.296 176.420 176.117 0.013 0.000 1.161 125 I CA 0.091 61.379 61.300 -0.020 0.000 1.298 125 I CB -0.039 37.947 38.000 -0.022 0.000 1.475 125 I HN 0.529 nan 8.210 nan 0.000 0.561 126 M N 7.247 126.876 119.600 0.050 0.000 2.227 126 M HA 0.284 4.764 4.480 0.000 0.000 0.349 126 M C -1.957 174.354 176.300 0.018 0.000 1.443 126 M CA -1.205 54.147 55.300 0.086 0.000 1.110 126 M CB 0.636 33.299 32.600 0.105 0.000 1.773 126 M HN 0.225 nan 8.290 nan 0.000 0.463 127 P HA 0.142 nan 4.420 nan 0.000 0.278 127 P C -0.292 176.987 177.300 -0.034 0.000 1.270 127 P CA -0.317 62.784 63.100 0.001 0.000 0.800 127 P CB 0.200 31.915 31.700 0.024 0.000 1.142 128 G N -0.549 108.239 108.800 -0.020 0.000 2.630 128 G HA2 0.325 4.285 3.960 0.000 0.000 0.236 128 G HA3 0.325 4.285 3.960 0.000 0.000 0.236 128 G C -0.945 173.916 174.900 -0.064 0.000 1.248 128 G CA -0.354 44.727 45.100 -0.032 0.000 0.844 128 G HN 0.359 nan 8.290 nan 0.000 0.588 129 L N 1.171 122.344 121.223 -0.083 0.000 2.377 129 L HA 0.357 4.697 4.340 0.000 0.000 0.270 129 L C 0.609 177.513 176.870 0.057 0.000 0.991 129 L CA -0.833 53.928 54.840 -0.133 0.000 0.851 129 L CB 1.737 43.602 42.059 -0.324 0.000 1.218 129 L HN 0.598 nan 8.230 nan 0.000 0.420 130 R N 3.212 123.836 120.500 0.208 0.000 2.480 130 R HA 0.036 4.376 4.340 0.000 0.000 0.303 130 R C 0.378 176.752 176.300 0.123 0.000 0.985 130 R CA -0.196 55.986 56.100 0.137 0.000 1.051 130 R CB 0.378 30.747 30.300 0.114 0.000 0.935 130 R HN 0.508 nan 8.270 nan 0.000 0.410 131 R N 5.620 126.153 120.500 0.054 0.000 2.457 131 R HA -0.009 4.331 4.340 0.000 0.000 0.335 131 R C -0.311 176.000 176.300 0.019 0.000 1.003 131 R CA -0.057 56.062 56.100 0.031 0.000 1.003 131 R CB 0.113 30.413 30.300 0.001 0.000 0.950 131 R HN 0.575 nan 8.270 nan 0.000 0.428 132 L N 4.899 126.142 121.223 0.032 0.000 2.499 132 L HA 0.017 4.357 4.340 0.000 0.000 0.273 132 L C 1.461 178.314 176.870 -0.028 0.000 1.195 132 L CA 0.282 55.123 54.840 0.002 0.000 0.882 132 L CB 0.984 43.051 42.059 0.013 0.000 1.133 132 L HN 0.882 nan 8.230 nan 0.000 0.483 133 T N -1.499 113.024 114.554 -0.052 0.000 3.358 133 T HA 0.123 4.473 4.350 0.000 0.000 0.263 133 T C 1.671 176.312 174.700 -0.098 0.000 0.998 133 T CA -0.269 61.783 62.100 -0.079 0.000 1.130 133 T CB 0.006 68.813 68.868 -0.102 0.000 1.165 133 T HN 0.214 nan 8.240 nan 0.000 0.426 134 I N 2.662 123.171 120.570 -0.102 0.000 2.132 134 I HA -0.291 3.879 4.170 0.000 0.000 0.238 134 I C 2.759 178.829 176.117 -0.079 0.000 1.012 134 I CA 2.146 63.383 61.300 -0.105 0.000 1.288 134 I CB -1.217 36.743 38.000 -0.066 0.000 0.997 134 I HN 0.359 nan 8.210 nan 0.000 0.402 135 R N 0.680 121.146 120.500 -0.057 0.000 2.103 135 R HA -0.211 4.129 4.340 0.000 0.000 0.242 135 R C 1.731 177.997 176.300 -0.057 0.000 1.142 135 R CA 2.094 58.165 56.100 -0.048 0.000 0.960 135 R CB -0.168 30.107 30.300 -0.041 0.000 0.858 135 R HN 0.426 nan 8.270 nan 0.000 0.439 136 D N 0.249 120.612 120.400 -0.062 0.000 2.312 136 D HA -0.094 4.546 4.640 0.000 0.000 0.211 136 D C 1.825 178.081 176.300 -0.073 0.000 0.964 136 D CA 0.581 54.544 54.000 -0.063 0.000 0.877 136 D CB 0.087 40.853 40.800 -0.057 0.000 0.924 136 D HN 0.329 nan 8.370 nan 0.000 0.515 137 L N 0.133 121.299 121.223 -0.095 0.000 1.993 137 L HA -0.060 4.280 4.340 0.000 0.000 0.206 137 L C 0.475 177.323 176.870 -0.037 0.000 1.074 137 L CA 0.548 55.319 54.840 -0.115 0.000 0.746 137 L CB -0.371 41.534 42.059 -0.258 0.000 0.896 137 L HN 0.012 nan 8.230 nan 0.000 0.435 138 L N -0.572 120.649 121.223 -0.003 0.000 2.436 138 L HA 0.426 4.766 4.340 0.000 0.000 0.265 138 L C 0.437 177.270 176.870 -0.062 0.000 1.168 138 L CA -0.455 54.400 54.840 0.025 0.000 0.815 138 L CB -0.580 41.516 42.059 0.063 0.000 1.109 138 L HN -0.046 nan 8.230 nan 0.000 0.462 139 A N 1.455 124.211 122.820 -0.106 0.000 2.520 139 A HA 0.375 4.695 4.320 0.000 0.000 0.235 139 A C 0.159 177.597 177.584 -0.244 0.000 1.065 139 A CA 0.029 51.961 52.037 -0.175 0.000 0.764 139 A CB -0.129 18.738 19.000 -0.223 0.000 1.002 139 A HN 0.815 nan 8.150 nan 0.000 0.502 140 Q N -0.335 119.309 119.800 -0.259 0.000 2.495 140 Q HA 0.749 5.089 4.340 0.000 0.000 0.283 140 Q C 0.170 175.915 176.000 -0.425 0.000 1.097 140 Q CA -0.342 55.274 55.803 -0.312 0.000 0.836 140 Q CB 2.474 31.103 28.738 -0.181 0.000 1.426 140 Q HN 1.124 nan 8.270 nan 0.000 0.459 141 G N -0.011 108.521 108.800 -0.446 0.000 2.428 141 G HA2 0.551 4.511 3.960 0.000 0.000 0.305 141 G HA3 0.551 4.511 3.960 0.000 0.000 0.305 141 G C -1.895 172.945 174.900 -0.100 0.000 1.260 141 G CA -0.834 44.025 45.100 -0.402 0.000 0.853 141 G HN 0.645 nan 8.290 nan 0.000 0.480 142 R N -1.696 118.935 120.500 0.218 0.000 2.663 142 R HA 0.796 5.136 4.340 0.000 0.000 0.267 142 R C -1.125 175.451 176.300 0.460 0.000 1.038 142 R CA -0.581 55.726 56.100 0.346 0.000 0.886 142 R CB 1.579 31.974 30.300 0.159 0.000 1.249 142 R HN 0.813 nan 8.270 nan 0.000 0.463 143 T N -1.029 113.700 114.554 0.293 0.000 2.645 143 T HA 0.530 4.880 4.350 0.000 0.000 0.273 143 T C -0.343 174.400 174.700 0.073 0.000 0.960 143 T CA 0.103 62.279 62.100 0.127 0.000 1.051 143 T CB 1.411 70.277 68.868 -0.003 0.000 1.366 143 T HN 0.830 nan 8.240 nan 0.000 0.536 144 S N -0.385 115.327 115.700 0.021 0.000 2.976 144 S HA 0.306 4.776 4.470 0.000 0.000 0.252 144 S C 0.379 174.975 174.600 -0.007 0.000 0.940 144 S CA 0.128 58.337 58.200 0.015 0.000 1.283 144 S CB -0.479 62.731 63.200 0.017 0.000 1.194 144 S HN 0.863 nan 8.310 nan 0.000 0.662 145 S N 1.819 117.503 115.700 -0.026 0.000 2.667 145 S HA 0.556 5.026 4.470 0.000 0.000 0.292 145 S C 0.579 175.158 174.600 -0.035 0.000 1.108 145 S CA -0.081 58.095 58.200 -0.039 0.000 0.992 145 S CB 0.623 63.783 63.200 -0.067 0.000 1.269 145 S HN 0.166 nan 8.310 nan 0.000 0.528 146 N N -0.351 118.322 118.700 -0.044 0.000 2.368 146 N HA 0.431 5.171 4.740 0.000 0.000 0.178 146 N C -0.204 175.276 175.510 -0.049 0.000 1.076 146 N CA 0.559 53.587 53.050 -0.037 0.000 0.889 146 N CB 0.602 39.069 38.487 -0.033 0.000 1.040 146 N HN 0.884 nan 8.380 nan 0.000 0.463 147 A N -0.530 122.244 122.820 -0.076 0.000 2.581 147 A HA 0.633 4.953 4.320 0.000 0.000 0.290 147 A C -2.006 175.489 177.584 -0.148 0.000 1.119 147 A CA -0.690 51.289 52.037 -0.097 0.000 0.670 147 A CB 0.680 19.628 19.000 -0.087 0.000 1.280 147 A HN 0.059 nan 8.150 nan 0.000 0.425 148 L N 0.397 121.514 121.223 -0.177 0.000 2.385 148 L HA 0.558 4.898 4.340 0.000 0.000 0.273 148 L C -0.718 176.012 176.870 -0.232 0.000 0.990 148 L CA -0.336 54.363 54.840 -0.235 0.000 0.821 148 L CB 2.177 44.039 42.059 -0.329 0.000 1.279 148 L HN 0.783 nan 8.230 nan 0.000 0.412 149 E N 3.135 123.207 120.200 -0.215 0.000 2.141 149 E HA 0.326 4.676 4.350 0.000 0.000 0.259 149 E C -1.550 174.947 176.600 -0.172 0.000 0.883 149 E CA -0.579 55.678 56.400 -0.239 0.000 0.744 149 E CB 1.502 31.098 29.700 -0.172 0.000 1.150 149 E HN 0.399 nan 8.360 nan 0.000 0.420 150 Y N -0.322 119.886 120.300 -0.153 0.000 2.534 150 Y HA 0.699 5.249 4.550 0.000 0.000 0.329 150 Y C -0.529 175.320 175.900 -0.085 0.000 1.154 150 Y CA -1.474 56.540 58.100 -0.143 0.000 1.192 150 Y CB 0.621 38.938 38.460 -0.239 0.000 1.275 150 Y HN 0.012 nan 8.280 nan 0.000 0.491 151 V N 3.131 123.195 119.914 0.250 0.000 2.448 151 V HA 0.641 4.761 4.120 0.000 0.000 0.295 151 V C -0.658 175.608 176.094 0.285 0.000 1.025 151 V CA -0.877 61.542 62.300 0.199 0.000 0.859 151 V CB 0.959 32.823 31.823 0.067 0.000 0.988 151 V HN 0.895 nan 8.190 nan 0.000 0.431 152 R N 2.047 122.739 120.500 0.320 0.000 2.711 152 R HA 0.625 4.965 4.340 0.000 0.000 0.284 152 R C -0.377 176.090 176.300 0.278 0.000 0.968 152 R CA -0.764 55.502 56.100 0.276 0.000 0.924 152 R CB 1.386 31.827 30.300 0.235 0.000 1.162 152 R HN 0.705 nan 8.270 nan 0.000 0.465 153 E N 1.634 121.932 120.200 0.164 0.000 2.220 153 E HA -0.061 4.289 4.350 0.000 0.000 0.272 153 E C -0.187 176.329 176.600 -0.140 0.000 1.099 153 E CA -0.060 56.241 56.400 -0.165 0.000 0.907 153 E CB 0.734 30.347 29.700 -0.145 0.000 1.022 153 E HN 0.721 nan 8.360 nan 0.000 0.428 154 E N 3.481 123.556 120.200 -0.208 0.000 2.011 154 E HA -0.010 4.340 4.350 0.000 0.000 0.191 154 E C -0.362 176.189 176.600 -0.081 0.000 0.979 154 E CA 0.983 57.329 56.400 -0.090 0.000 0.822 154 E CB 0.373 30.040 29.700 -0.055 0.000 0.782 154 E HN 0.325 nan 8.360 nan 0.000 0.459 155 V N 1.374 121.222 119.914 -0.109 0.000 2.577 155 V HA 0.300 4.420 4.120 0.000 0.000 0.303 155 V C -1.054 175.055 176.094 0.025 0.000 1.042 155 V CA -0.701 61.579 62.300 -0.033 0.000 0.872 155 V CB 1.535 33.345 31.823 -0.022 0.000 0.998 155 V HN 0.283 nan 8.190 nan 0.000 0.423 156 F N 4.740 124.622 119.950 -0.114 0.000 2.325 156 F HA 0.410 4.937 4.527 0.000 0.000 0.369 156 F C 0.884 176.653 175.800 -0.052 0.000 1.095 156 F CA -0.656 57.289 58.000 -0.092 0.000 1.082 156 F CB 1.183 40.136 39.000 -0.079 0.000 1.289 156 F HN 0.599 nan 8.300 nan 0.000 0.462 157 T N 1.582 116.107 114.554 -0.048 0.000 3.455 157 T HA 0.083 4.433 4.350 0.000 0.000 0.286 157 T C -0.010 174.449 174.700 -0.402 0.000 1.157 157 T CA -0.707 61.269 62.100 -0.207 0.000 1.090 157 T CB -0.534 68.298 68.868 -0.061 0.000 1.112 157 T HN 0.582 nan 8.240 nan 0.000 0.779 158 N N 2.958 121.152 118.700 -0.844 0.000 2.434 158 N HA 0.032 4.772 4.740 0.000 0.000 0.273 158 N C 0.603 175.931 175.510 -0.304 0.000 1.210 158 N CA -0.158 52.435 53.050 -0.762 0.000 0.992 158 N CB -0.012 37.917 38.487 -0.931 0.000 1.355 158 N HN 0.429 nan 8.380 nan 0.000 0.495 159 N N 1.970 120.575 118.700 -0.157 0.000 2.276 159 N HA 0.087 4.827 4.740 0.000 0.000 0.212 159 N C -0.547 174.931 175.510 -0.053 0.000 1.127 159 N CA -0.115 52.884 53.050 -0.085 0.000 0.834 159 N CB 0.183 38.644 38.487 -0.043 0.000 1.014 159 N HN 0.593 nan 8.380 nan 0.000 0.491 160 A N 0.745 123.533 122.820 -0.053 0.000 2.546 160 A HA 0.172 4.492 4.320 0.000 0.000 0.243 160 A C 0.082 177.637 177.584 -0.048 0.000 1.063 160 A CA 0.438 52.458 52.037 -0.028 0.000 0.757 160 A CB 0.179 19.175 19.000 -0.006 0.000 0.991 160 A HN 0.390 nan 8.150 nan 0.000 0.503 161 D N 0.416 120.781 120.400 -0.059 0.000 2.692 161 D HA 0.434 5.074 4.640 0.000 0.000 0.303 161 D C -1.019 175.222 176.300 -0.098 0.000 1.278 161 D CA -0.416 53.544 54.000 -0.068 0.000 0.852 161 D CB 1.415 42.179 40.800 -0.059 0.000 1.375 161 D HN 0.390 nan 8.370 nan 0.000 0.453 162 V N 1.041 120.903 119.914 -0.088 0.000 2.614 162 V HA 0.430 4.550 4.120 0.000 0.000 0.291 162 V C -0.047 175.968 176.094 -0.132 0.000 1.049 162 V CA -0.251 61.987 62.300 -0.104 0.000 1.038 162 V CB 1.057 32.838 31.823 -0.070 0.000 0.980 162 V HN 0.374 nan 8.190 nan 0.000 0.481 163 V N 3.544 123.344 119.914 -0.190 0.000 2.604 163 V HA 0.760 4.880 4.120 0.000 0.000 0.305 163 V C 0.396 176.418 176.094 -0.120 0.000 1.043 163 V CA -0.681 61.497 62.300 -0.203 0.000 0.888 163 V CB 1.719 33.265 31.823 -0.461 0.000 0.995 163 V HN 1.035 nan 8.190 nan 0.000 0.429 164 A N 2.540 125.327 122.820 -0.054 0.000 2.304 164 A HA 0.510 4.830 4.320 0.000 0.000 0.271 164 A C 0.225 177.820 177.584 0.020 0.000 1.091 164 A CA -0.309 51.719 52.037 -0.016 0.000 0.812 164 A CB 0.297 19.295 19.000 -0.003 0.000 1.056 164 A HN 0.929 nan 8.150 nan 0.000 0.489 165 E N 0.226 120.443 120.200 0.028 0.000 2.415 165 E HA 0.133 4.483 4.350 0.000 0.000 0.262 165 E C -0.363 176.273 176.600 0.060 0.000 1.038 165 E CA 0.240 56.672 56.400 0.053 0.000 0.921 165 E CB 0.068 29.790 29.700 0.036 0.000 0.950 165 E HN 0.547 nan 8.360 nan 0.000 0.438 166 K N -0.439 120.008 120.400 0.078 0.000 3.160 166 K HA -0.238 4.082 4.320 0.000 0.000 0.280 166 K C -0.859 175.784 176.600 0.072 0.000 1.154 166 K CA 0.469 56.793 56.287 0.063 0.000 0.822 166 K CB -1.755 30.768 32.500 0.038 0.000 1.239 166 K HN 0.467 nan 8.250 nan 0.000 0.489 167 A N 0.593 123.482 122.820 0.115 0.000 2.350 167 A HA 0.727 5.047 4.320 0.000 0.000 0.318 167 A C -0.491 177.207 177.584 0.190 0.000 1.132 167 A CA -0.812 51.295 52.037 0.116 0.000 0.811 167 A CB 1.149 20.199 19.000 0.083 0.000 1.313 167 A HN 0.272 nan 8.150 nan 0.000 0.454 168 L N 1.722 123.032 121.223 0.144 0.000 2.315 168 L HA 0.402 4.742 4.340 0.000 0.000 0.283 168 L C -0.967 176.057 176.870 0.256 0.000 1.089 168 L CA -0.575 54.361 54.840 0.160 0.000 0.833 168 L CB -0.008 42.100 42.059 0.082 0.000 1.170 168 L HN 0.677 nan 8.230 nan 0.000 0.442 169 Y N 5.343 125.648 120.300 0.009 0.000 2.511 169 Y HA 0.169 4.719 4.550 0.000 0.000 0.347 169 Y C -1.641 174.265 175.900 0.010 0.000 1.257 169 Y CA -2.219 55.886 58.100 0.010 0.000 1.469 169 Y CB -0.641 37.827 38.460 0.014 0.000 1.353 169 Y HN 0.548 nan 8.280 nan 0.000 0.617 170 P HA 0.111 nan 4.420 nan 0.000 0.275 170 P C -0.754 176.598 177.300 0.087 0.000 1.228 170 P CA -0.412 62.730 63.100 0.069 0.000 0.786 170 P CB 0.561 32.271 31.700 0.017 0.000 0.927 171 E N 1.566 121.804 120.200 0.063 0.000 2.156 171 E HA 0.382 4.732 4.350 0.000 0.000 0.279 171 E C -0.934 175.700 176.600 0.056 0.000 0.965 171 E CA -0.444 55.995 56.400 0.065 0.000 0.789 171 E CB 0.622 30.354 29.700 0.053 0.000 1.098 171 E HN 0.306 nan 8.360 nan 0.000 0.397 172 S N 3.183 118.931 115.700 0.080 0.000 2.568 172 S HA 0.405 4.875 4.470 0.000 0.000 0.302 172 S C -1.045 173.630 174.600 0.126 0.000 1.082 172 S CA -0.784 57.472 58.200 0.094 0.000 1.009 172 S CB 1.694 64.980 63.200 0.143 0.000 1.069 172 S HN 0.643 nan 8.310 nan 0.000 0.500 173 D N 0.003 120.483 120.400 0.134 0.000 2.531 173 D HA 0.720 5.360 4.640 0.000 0.000 0.244 173 D C -1.106 175.310 176.300 0.193 0.000 1.090 173 D CA -0.456 53.624 54.000 0.134 0.000 0.989 173 D CB 1.194 42.042 40.800 0.080 0.000 1.433 173 D HN 0.400 nan 8.370 nan 0.000 0.492 174 I N -0.197 120.451 120.570 0.130 0.000 3.042 174 I HA 0.527 4.697 4.170 0.000 0.000 0.310 174 I C -0.605 175.496 176.117 -0.027 0.000 1.117 174 I CA -0.636 60.696 61.300 0.054 0.000 1.003 174 I CB 2.629 40.635 38.000 0.011 0.000 1.228 174 I HN 0.211 nan 8.210 nan 0.000 0.443 175 T N 2.321 116.727 114.554 -0.248 0.000 2.900 175 T HA 0.697 5.047 4.350 0.000 0.000 0.303 175 T C -1.206 173.174 174.700 -0.534 0.000 1.142 175 T CA -0.589 61.395 62.100 -0.193 0.000 1.007 175 T CB 1.634 70.452 68.868 -0.084 0.000 1.156 175 T HN 0.233 nan 8.240 nan 0.000 0.490 176 F N 1.034 121.001 119.950 0.028 0.000 2.613 176 F HA 0.670 5.197 4.527 0.000 0.000 0.310 176 F C 0.001 175.810 175.800 0.015 0.000 1.085 176 F CA -0.820 57.194 58.000 0.024 0.000 0.945 176 F CB 2.379 41.388 39.000 0.016 0.000 1.298 176 F HN 0.591 nan 8.300 nan 0.000 0.455 177 S N 0.978 116.800 115.700 0.203 0.000 2.614 177 S HA 0.448 4.918 4.470 0.000 0.000 0.288 177 S C -1.225 173.413 174.600 0.063 0.000 1.137 177 S CA -1.072 57.187 58.200 0.099 0.000 0.992 177 S CB 1.759 64.992 63.200 0.054 0.000 1.026 177 S HN 0.683 nan 8.310 nan 0.000 0.486 178 K N 2.651 123.054 120.400 0.004 0.000 2.338 178 K HA 0.158 4.478 4.320 0.000 0.000 0.290 178 K C -0.413 176.087 176.600 -0.166 0.000 1.069 178 K CA -0.203 56.039 56.287 -0.074 0.000 0.941 178 K CB 0.316 32.771 32.500 -0.075 0.000 1.023 178 K HN 0.576 nan 8.250 nan 0.000 0.477 179 Q N 2.398 121.998 119.800 -0.334 0.000 2.230 179 Q HA 0.169 4.509 4.340 0.000 0.000 0.253 179 Q C 0.032 175.642 176.000 -0.650 0.000 0.919 179 Q CA -0.351 55.158 55.803 -0.490 0.000 0.908 179 Q CB 1.812 30.188 28.738 -0.603 0.000 1.245 179 Q HN 0.798 nan 8.270 nan 0.000 0.437 180 T N -1.993 112.325 114.554 -0.393 0.000 2.936 180 T HA 0.846 5.196 4.350 0.000 0.000 0.282 180 T C -0.512 174.043 174.700 -0.242 0.000 1.003 180 T CA -0.931 60.986 62.100 -0.304 0.000 1.005 180 T CB 1.653 70.417 68.868 -0.174 0.000 1.097 180 T HN 0.540 nan 8.240 nan 0.000 0.532 181 A N 2.073 124.793 122.820 -0.166 0.000 2.599 181 A HA 0.519 4.839 4.320 0.000 0.000 0.281 181 A C -0.381 177.167 177.584 -0.059 0.000 1.137 181 A CA -0.942 51.049 52.037 -0.077 0.000 0.767 181 A CB 0.479 19.459 19.000 -0.034 0.000 1.266 181 A HN 0.761 nan 8.150 nan 0.000 0.420 182 N N 0.864 119.543 118.700 -0.035 0.000 2.530 182 N HA 0.294 5.034 4.740 0.000 0.000 0.273 182 N C -0.303 175.203 175.510 -0.006 0.000 1.173 182 N CA 0.079 53.113 53.050 -0.026 0.000 0.967 182 N CB 1.809 40.285 38.487 -0.019 0.000 1.109 182 N HN 0.343 nan 8.380 nan 0.000 0.453 183 V N 3.658 123.568 119.914 -0.007 0.000 2.406 183 V HA 0.187 4.307 4.120 0.000 0.000 0.272 183 V C 0.582 176.682 176.094 0.010 0.000 1.043 183 V CA -0.341 61.965 62.300 0.010 0.000 0.915 183 V CB 0.787 32.614 31.823 0.007 0.000 0.988 183 V HN 0.454 nan 8.190 nan 0.000 0.466 184 K N 2.739 123.149 120.400 0.017 0.000 2.288 184 K HA 0.743 5.063 4.320 0.000 0.000 0.234 184 K C 0.024 176.634 176.600 0.016 0.000 1.037 184 K CA -0.522 55.773 56.287 0.014 0.000 0.914 184 K CB 1.962 34.471 32.500 0.014 0.000 1.197 184 K HN 0.770 nan 8.250 nan 0.000 0.471 185 T N -2.034 112.527 114.554 0.013 0.000 2.893 185 T HA 0.754 5.104 4.350 0.000 0.000 0.293 185 T C -0.100 174.605 174.700 0.008 0.000 1.027 185 T CA -0.797 61.311 62.100 0.014 0.000 0.988 185 T CB 0.718 69.597 68.868 0.019 0.000 1.043 185 T HN 0.374 nan 8.240 nan 0.000 0.461 186 I N 1.710 122.280 120.570 -0.000 0.000 2.582 186 I HA 0.818 4.988 4.170 0.000 0.000 0.292 186 I C -0.009 176.093 176.117 -0.025 0.000 1.066 186 I CA -0.862 60.425 61.300 -0.022 0.000 1.053 186 I CB 1.851 39.821 38.000 -0.050 0.000 1.241 186 I HN 1.164 nan 8.210 nan 0.000 0.421 187 A N 4.357 127.162 122.820 -0.025 0.000 2.457 187 A HA 0.855 5.175 4.320 0.000 0.000 0.305 187 A C -1.650 175.994 177.584 0.100 0.000 1.110 187 A CA -0.534 51.518 52.037 0.026 0.000 0.616 187 A CB 1.649 20.718 19.000 0.115 0.000 1.371 187 A HN 0.970 nan 8.150 nan 0.000 0.525 188 H N -2.104 117.021 119.070 0.092 0.000 2.969 188 H HA 0.640 5.196 4.556 0.000 0.000 0.304 188 H C -1.595 173.833 175.328 0.168 0.000 1.400 188 H CA -0.961 55.138 56.048 0.085 0.000 1.182 188 H CB 0.782 30.521 29.762 -0.038 0.000 1.865 188 H HN 1.342 nan 8.280 nan 0.000 0.512 189 W N 1.022 122.341 121.300 0.032 0.000 2.864 189 W HA 0.684 5.344 4.660 0.000 0.000 0.343 189 W C -2.080 174.385 176.519 -0.090 0.000 1.109 189 W CA -1.319 55.997 57.345 -0.047 0.000 1.192 189 W CB 1.025 30.486 29.460 0.002 0.000 1.426 189 W HN 0.419 nan 8.180 nan 0.000 0.529 190 V N 2.228 122.187 119.914 0.075 0.000 2.531 190 V HA 0.274 4.394 4.120 0.000 0.000 0.301 190 V C -0.356 175.837 176.094 0.165 0.000 1.034 190 V CA -0.714 61.563 62.300 -0.038 0.000 0.865 190 V CB 1.488 33.258 31.823 -0.088 0.000 0.995 190 V HN 0.645 nan 8.190 nan 0.000 0.424 191 Q N 2.602 122.499 119.800 0.162 0.000 2.307 191 Q HA 0.782 5.122 4.340 0.000 0.000 0.262 191 Q C -0.606 175.458 176.000 0.106 0.000 0.961 191 Q CA -0.325 55.611 55.803 0.222 0.000 0.882 191 Q CB 1.788 30.741 28.738 0.359 0.000 1.264 191 Q HN 0.994 nan 8.270 nan 0.000 0.446 192 A N 2.184 125.058 122.820 0.090 0.000 2.566 192 A HA 0.693 5.013 4.320 0.000 0.000 0.292 192 A C -0.908 176.707 177.584 0.052 0.000 1.112 192 A CA -0.635 51.437 52.037 0.058 0.000 0.707 192 A CB 1.646 20.674 19.000 0.047 0.000 1.302 192 A HN 0.770 nan 8.150 nan 0.000 0.409 193 S N -0.056 115.666 115.700 0.036 0.000 2.586 193 S HA 0.354 4.824 4.470 0.000 0.000 0.274 193 S C 0.613 175.227 174.600 0.024 0.000 1.281 193 S CA -0.520 57.696 58.200 0.026 0.000 1.035 193 S CB 0.975 64.184 63.200 0.015 0.000 0.962 193 S HN 0.679 nan 8.310 nan 0.000 0.512 194 R N 1.274 121.786 120.500 0.019 0.000 2.189 194 R HA -0.071 4.269 4.340 0.000 0.000 0.223 194 R C 2.164 178.470 176.300 0.011 0.000 1.092 194 R CA 1.237 57.348 56.100 0.019 0.000 0.989 194 R CB -0.303 30.008 30.300 0.017 0.000 0.876 194 R HN 0.768 nan 8.270 nan 0.000 0.457 195 Q N 0.186 119.989 119.800 0.004 0.000 2.124 195 Q HA -0.107 4.233 4.340 0.000 0.000 0.202 195 Q C 2.022 178.024 176.000 0.003 0.000 0.977 195 Q CA 1.374 57.177 55.803 -0.000 0.000 0.850 195 Q CB 0.040 28.775 28.738 -0.004 0.000 0.901 195 Q HN 0.192 nan 8.270 nan 0.000 0.429 196 V N 0.295 120.214 119.914 0.007 0.000 2.719 196 V HA -0.167 3.953 4.120 0.000 0.000 0.252 196 V C 2.056 178.157 176.094 0.011 0.000 1.065 196 V CA 0.956 63.260 62.300 0.007 0.000 1.086 196 V CB -0.305 31.524 31.823 0.009 0.000 0.700 196 V HN 0.364 nan 8.190 nan 0.000 0.467 197 M N 0.030 119.640 119.600 0.017 0.000 2.098 197 M HA -0.075 4.405 4.480 0.000 0.000 0.262 197 M C 1.958 178.268 176.300 0.017 0.000 1.072 197 M CA 1.578 56.891 55.300 0.021 0.000 1.133 197 M CB -1.251 31.365 32.600 0.028 0.000 1.344 197 M HN 0.322 nan 8.290 nan 0.000 0.414 198 D N 0.533 120.941 120.400 0.014 0.000 2.219 198 D HA -0.128 4.512 4.640 0.000 0.000 0.205 198 D C 1.360 177.664 176.300 0.006 0.000 0.970 198 D CA 1.003 55.009 54.000 0.011 0.000 0.851 198 D CB -0.190 40.615 40.800 0.009 0.000 0.943 198 D HN 0.348 nan 8.370 nan 0.000 0.488 199 D N 0.073 120.476 120.400 0.004 0.000 2.289 199 D HA 0.069 4.709 4.640 0.000 0.000 0.207 199 D C 0.550 176.849 176.300 -0.002 0.000 0.966 199 D CA 0.424 54.424 54.000 -0.000 0.000 0.868 199 D CB 0.413 41.212 40.800 -0.003 0.000 0.943 199 D HN 0.044 nan 8.370 nan 0.000 0.514 200 A N 1.008 123.828 122.820 0.000 0.000 3.105 200 A HA 0.434 4.754 4.320 0.000 0.000 0.336 200 A C -1.834 175.753 177.584 0.006 0.000 1.042 200 A CA -1.084 50.951 52.037 -0.004 0.000 0.851 200 A CB 0.980 19.973 19.000 -0.011 0.000 1.068 200 A HN -0.169 nan 8.150 nan 0.000 0.477 201 P HA -0.268 nan 4.420 nan 0.000 0.217 201 P C 1.534 178.847 177.300 0.023 0.000 1.162 201 P CA 1.829 64.938 63.100 0.015 0.000 0.901 201 P CB -0.182 31.525 31.700 0.011 0.000 0.793 202 M N -2.655 116.955 119.600 0.017 0.000 2.766 202 M HA 0.096 4.576 4.480 0.000 0.000 0.208 202 M C 1.017 177.345 176.300 0.048 0.000 1.152 202 M CA 0.882 56.199 55.300 0.028 0.000 1.013 202 M CB -0.562 32.044 32.600 0.010 0.000 1.813 202 M HN -0.095 nan 8.290 nan 0.000 0.478 203 L N 0.715 121.970 121.223 0.053 0.000 2.265 203 L HA 0.080 4.420 4.340 0.000 0.000 0.195 203 L C 2.545 179.495 176.870 0.133 0.000 1.083 203 L CA 1.668 56.559 54.840 0.084 0.000 0.798 203 L CB -0.807 41.282 42.059 0.050 0.000 0.989 203 L HN 0.539 nan 8.230 nan 0.000 0.472 204 Q N -0.938 118.914 119.800 0.087 0.000 2.112 204 Q HA -0.245 4.095 4.340 0.000 0.000 0.206 204 Q C 2.268 178.315 176.000 0.077 0.000 0.987 204 Q CA 2.079 57.928 55.803 0.075 0.000 0.858 204 Q CB -0.181 28.589 28.738 0.053 0.000 0.905 204 Q HN 0.565 nan 8.270 nan 0.000 0.420 205 S N -0.916 114.834 115.700 0.082 0.000 2.419 205 S HA -0.186 4.284 4.470 0.000 0.000 0.235 205 S C 1.509 176.170 174.600 0.102 0.000 1.019 205 S CA 1.170 59.415 58.200 0.075 0.000 0.982 205 S CB -0.293 62.948 63.200 0.069 0.000 0.789 205 S HN 0.622 nan 8.310 nan 0.000 0.490 206 Y N 1.581 121.886 120.300 0.008 0.000 2.163 206 Y HA 0.156 4.706 4.550 0.000 0.000 0.288 206 Y C 1.866 177.774 175.900 0.012 0.000 1.112 206 Y CA 1.332 59.435 58.100 0.005 0.000 1.104 206 Y CB -0.596 37.864 38.460 0.001 0.000 1.016 206 Y HN 0.211 nan 8.280 nan 0.000 0.497 207 I N 0.859 121.438 120.570 0.014 0.000 2.185 207 I HA -0.422 3.748 4.170 0.000 0.000 0.246 207 I C 1.844 177.900 176.117 -0.102 0.000 1.088 207 I CA 1.875 63.129 61.300 -0.076 0.000 1.347 207 I CB -0.690 37.336 38.000 0.043 0.000 1.041 207 I HN 0.325 nan 8.210 nan 0.000 0.415 208 N N 1.001 119.676 118.700 -0.041 0.000 2.061 208 N HA -0.194 4.546 4.740 0.000 0.000 0.193 208 N C 1.452 176.935 175.510 -0.046 0.000 1.030 208 N CA 1.289 54.326 53.050 -0.022 0.000 0.856 208 N CB -0.408 38.082 38.487 0.004 0.000 1.023 208 N HN 0.262 nan 8.380 nan 0.000 0.424 209 N N -0.027 118.618 118.700 -0.092 0.000 2.449 209 N HA 0.020 4.760 4.740 0.000 0.000 0.191 209 N C 1.006 176.417 175.510 -0.166 0.000 1.161 209 N CA 0.218 53.207 53.050 -0.101 0.000 0.863 209 N CB 0.334 38.765 38.487 -0.092 0.000 0.980 209 N HN 0.124 nan 8.380 nan 0.000 0.458 210 R N -0.441 119.932 120.500 -0.211 0.000 2.310 210 R HA 0.336 4.676 4.340 0.000 0.000 0.199 210 R C 1.845 178.150 176.300 0.007 0.000 0.891 210 R CA 0.225 56.207 56.100 -0.196 0.000 1.060 210 R CB -0.064 29.962 30.300 -0.458 0.000 1.188 210 R HN 0.072 nan 8.270 nan 0.000 0.607 211 L N -0.022 121.202 121.223 0.002 0.000 2.131 211 L HA -0.036 4.304 4.340 0.000 0.000 0.206 211 L C 1.873 178.829 176.870 0.143 0.000 1.087 211 L CA 0.735 55.628 54.840 0.090 0.000 0.767 211 L CB -0.281 41.803 42.059 0.042 0.000 0.917 211 L HN 0.171 nan 8.230 nan 0.000 0.441 212 M N -0.972 118.682 119.600 0.089 0.000 2.106 212 M HA -0.281 4.199 4.480 0.000 0.000 0.259 212 M C 2.390 178.741 176.300 0.085 0.000 1.068 212 M CA 2.006 57.351 55.300 0.076 0.000 1.100 212 M CB -1.092 31.542 32.600 0.056 0.000 1.351 212 M HN 0.246 nan 8.290 nan 0.000 0.404 213 Y N 0.910 121.201 120.300 -0.014 0.000 2.184 213 Y HA -0.020 4.530 4.550 0.000 0.000 0.290 213 Y C 2.372 178.270 175.900 -0.005 0.000 1.129 213 Y CA 1.776 59.864 58.100 -0.020 0.000 1.144 213 Y CB -0.943 37.493 38.460 -0.039 0.000 0.995 213 Y HN 0.212 nan 8.280 nan 0.000 0.513 214 G N 1.050 109.831 108.800 -0.032 0.000 2.469 214 G HA2 -0.334 3.626 3.960 0.000 0.000 0.219 214 G HA3 -0.334 3.626 3.960 0.000 0.000 0.219 214 G C 1.750 176.550 174.900 -0.167 0.000 1.150 214 G CA 1.273 46.326 45.100 -0.078 0.000 0.763 214 G HN 0.538 nan 8.290 nan 0.000 0.561 215 L N 0.536 121.681 121.223 -0.129 0.000 1.988 215 L HA 0.159 4.499 4.340 0.000 0.000 0.207 215 L C 3.150 179.901 176.870 -0.197 0.000 1.071 215 L CA 1.838 56.533 54.840 -0.242 0.000 0.744 215 L CB -0.426 41.541 42.059 -0.155 0.000 0.893 215 L HN 0.237 nan 8.230 nan 0.000 0.433 216 A N -0.202 122.525 122.820 -0.154 0.000 2.084 216 A HA -0.257 4.063 4.320 0.000 0.000 0.221 216 A C 2.239 179.706 177.584 -0.196 0.000 1.161 216 A CA 2.092 54.047 52.037 -0.138 0.000 0.653 216 A CB -0.971 17.980 19.000 -0.082 0.000 0.802 216 A HN 0.621 nan 8.150 nan 0.000 0.457 217 L N -1.160 119.873 121.223 -0.317 0.000 2.023 217 L HA -0.065 4.275 4.340 0.000 0.000 0.205 217 L C 2.293 179.046 176.870 -0.195 0.000 1.073 217 L CA 1.668 56.314 54.840 -0.323 0.000 0.745 217 L CB -0.215 41.552 42.059 -0.486 0.000 0.900 217 L HN 0.113 nan 8.230 nan 0.000 0.435 218 K N 0.208 120.498 120.400 -0.185 0.000 2.442 218 K HA -0.200 4.120 4.320 0.000 0.000 0.198 218 K C 1.822 178.359 176.600 -0.105 0.000 1.042 218 K CA 0.978 57.184 56.287 -0.134 0.000 0.958 218 K CB 0.021 32.433 32.500 -0.146 0.000 0.766 218 K HN 0.528 nan 8.250 nan 0.000 0.474 219 E N 0.999 121.132 120.200 -0.110 0.000 2.031 219 E HA -0.199 4.151 4.350 0.000 0.000 0.193 219 E C 1.380 177.947 176.600 -0.055 0.000 0.994 219 E CA 1.297 57.652 56.400 -0.075 0.000 0.800 219 E CB 0.139 29.795 29.700 -0.073 0.000 0.752 219 E HN 0.338 nan 8.360 nan 0.000 0.447 220 E N -0.359 119.802 120.200 -0.064 0.000 2.077 220 E HA -0.154 4.196 4.350 0.000 0.000 0.193 220 E C 2.114 178.692 176.600 -0.037 0.000 0.989 220 E CA 0.767 57.139 56.400 -0.047 0.000 0.800 220 E CB -0.311 29.354 29.700 -0.058 0.000 0.746 220 E HN 0.445 nan 8.360 nan 0.000 0.452 221 G N 1.211 109.981 108.800 -0.050 0.000 2.507 221 G HA2 -0.307 3.653 3.960 0.000 0.000 0.221 221 G HA3 -0.307 3.653 3.960 0.000 0.000 0.221 221 G C 1.572 176.458 174.900 -0.023 0.000 1.119 221 G CA 0.716 45.792 45.100 -0.040 0.000 0.751 221 G HN 0.116 nan 8.290 nan 0.000 0.574 222 Q N -0.249 119.540 119.800 -0.020 0.000 2.061 222 Q HA 0.178 4.518 4.340 0.000 0.000 0.195 222 Q C 2.917 178.930 176.000 0.022 0.000 0.967 222 Q CA 0.385 56.187 55.803 -0.001 0.000 0.829 222 Q CB -0.473 28.263 28.738 -0.004 0.000 0.900 222 Q HN 0.506 nan 8.270 nan 0.000 0.450 223 L N 0.440 121.676 121.223 0.023 0.000 2.137 223 L HA -0.238 4.102 4.340 0.000 0.000 0.213 223 L C 2.252 179.164 176.870 0.069 0.000 1.085 223 L CA 0.859 55.731 54.840 0.053 0.000 0.760 223 L CB -0.456 41.625 42.059 0.036 0.000 0.893 223 L HN 0.210 nan 8.230 nan 0.000 0.434 224 L N -0.289 120.955 121.223 0.036 0.000 2.129 224 L HA 0.015 4.355 4.340 0.000 0.000 0.200 224 L C 1.223 178.105 176.870 0.021 0.000 1.159 224 L CA 1.302 56.161 54.840 0.031 0.000 0.795 224 L CB -0.821 41.241 42.059 0.006 0.000 0.951 224 L HN 0.319 nan 8.230 nan 0.000 0.463 225 N N 1.296 119.999 118.700 0.004 0.000 2.652 225 N HA 0.039 4.779 4.740 0.000 0.000 0.259 225 N C 0.407 175.920 175.510 0.005 0.000 1.240 225 N CA 0.064 53.112 53.050 -0.003 0.000 0.951 225 N CB -0.330 38.149 38.487 -0.013 0.000 1.281 225 N HN 0.252 nan 8.380 nan 0.000 0.507 226 G N 0.613 109.426 108.800 0.022 0.000 2.307 226 G HA2 -0.095 3.865 3.960 0.000 0.000 0.271 226 G HA3 -0.095 3.865 3.960 0.000 0.000 0.271 226 G C 0.963 175.878 174.900 0.025 0.000 1.191 226 G CA -0.252 44.866 45.100 0.031 0.000 1.024 226 G HN 0.108 nan 8.290 nan 0.000 0.441 227 D N 3.009 123.418 120.400 0.015 0.000 2.106 227 D HA -0.109 4.531 4.640 0.000 0.000 0.191 227 D C 2.356 178.667 176.300 0.018 0.000 0.997 227 D CA 2.535 56.541 54.000 0.011 0.000 0.834 227 D CB -0.355 40.449 40.800 0.008 0.000 0.956 227 D HN 0.901 nan 8.370 nan 0.000 0.448 228 G N -1.563 107.252 108.800 0.025 0.000 2.205 228 G HA2 -0.254 3.706 3.960 0.000 0.000 0.261 228 G HA3 -0.254 3.706 3.960 0.000 0.000 0.261 228 G C 0.494 175.406 174.900 0.020 0.000 0.980 228 G CA 0.802 45.921 45.100 0.031 0.000 0.632 228 G HN 0.540 nan 8.290 nan 0.000 0.533 229 T N 0.928 115.490 114.554 0.014 0.000 2.856 229 T HA 0.589 4.939 4.350 0.000 0.000 0.292 229 T C 1.485 176.191 174.700 0.009 0.000 0.980 229 T CA 1.070 63.176 62.100 0.010 0.000 1.091 229 T CB 1.200 70.072 68.868 0.007 0.000 0.936 229 T HN 1.891 nan 8.240 nan 0.000 0.503 230 G N 3.537 112.341 108.800 0.008 0.000 2.629 230 G HA2 -0.300 3.660 3.960 0.000 0.000 0.313 230 G HA3 -0.300 3.660 3.960 0.000 0.000 0.313 230 G C 0.648 175.552 174.900 0.008 0.000 1.217 230 G CA 0.572 45.676 45.100 0.007 0.000 0.994 230 G HN 0.738 nan 8.290 nan 0.000 0.549 231 D N 1.806 122.211 120.400 0.008 0.000 2.354 231 D HA 0.040 4.680 4.640 0.000 0.000 0.209 231 D C 0.980 177.287 176.300 0.011 0.000 1.015 231 D CA -0.073 53.932 54.000 0.009 0.000 0.867 231 D CB -0.081 40.724 40.800 0.010 0.000 0.933 231 D HN 0.337 nan 8.370 nan 0.000 0.520 232 N N 1.546 120.253 118.700 0.011 0.000 2.454 232 N HA 0.029 4.769 4.740 0.000 0.000 0.254 232 N C 0.085 175.607 175.510 0.019 0.000 1.228 232 N CA 0.069 53.126 53.050 0.012 0.000 0.900 232 N CB 1.402 39.895 38.487 0.011 0.000 1.089 232 N HN 0.132 nan 8.380 nan 0.000 0.449 233 L N 1.526 122.762 121.223 0.022 0.000 2.461 233 L HA 0.027 4.367 4.340 0.000 0.000 0.272 233 L C 0.936 177.838 176.870 0.053 0.000 1.197 233 L CA 0.031 54.892 54.840 0.035 0.000 0.836 233 L CB 0.490 42.569 42.059 0.032 0.000 1.105 233 L HN 0.528 nan 8.230 nan 0.000 0.477 234 E N 2.768 123.015 120.200 0.077 0.000 1.932 234 E HA 0.174 4.524 4.350 0.000 0.000 0.275 234 E C 0.249 176.962 176.600 0.189 0.000 1.159 234 E CA -0.367 56.101 56.400 0.114 0.000 0.905 234 E CB 0.549 30.331 29.700 0.137 0.000 1.059 234 E HN 0.739 nan 8.360 nan 0.000 0.400 235 G N 2.962 111.840 108.800 0.130 0.000 2.631 235 G HA2 -0.013 3.947 3.960 0.000 0.000 0.271 235 G HA3 -0.013 3.947 3.960 0.000 0.000 0.271 235 G C 0.861 175.850 174.900 0.148 0.000 1.302 235 G CA -0.442 44.744 45.100 0.144 0.000 1.002 235 G HN 0.581 nan 8.290 nan 0.000 0.519 236 L N -0.295 120.992 121.223 0.108 0.000 1.993 236 L HA -0.077 4.263 4.340 0.000 0.000 0.206 236 L C 2.802 179.630 176.870 -0.070 0.000 1.074 236 L CA 0.953 55.796 54.840 0.005 0.000 0.746 236 L CB -0.436 41.684 42.059 0.101 0.000 0.896 236 L HN 0.418 nan 8.230 nan 0.000 0.435 237 N N 0.331 119.015 118.700 -0.028 0.000 2.184 237 N HA -0.250 4.490 4.740 0.000 0.000 0.190 237 N C 1.737 177.210 175.510 -0.062 0.000 1.011 237 N CA 1.325 54.343 53.050 -0.053 0.000 0.867 237 N CB -0.298 38.160 38.487 -0.049 0.000 0.993 237 N HN 0.205 nan 8.380 nan 0.000 0.433 238 K N 1.234 121.606 120.400 -0.048 0.000 2.025 238 K HA 0.033 4.353 4.320 0.000 0.000 0.207 238 K C 1.737 178.297 176.600 -0.067 0.000 1.049 238 K CA 0.954 57.217 56.287 -0.041 0.000 0.933 238 K CB -0.392 32.102 32.500 -0.010 0.000 0.714 238 K HN -0.034 nan 8.250 nan 0.000 0.438 239 V N 1.321 121.160 119.914 -0.126 0.000 2.788 239 V HA 0.166 4.286 4.120 0.000 0.000 0.251 239 V C 0.974 176.967 176.094 -0.170 0.000 1.068 239 V CA 0.584 62.778 62.300 -0.177 0.000 1.090 239 V CB -0.933 30.663 31.823 -0.380 0.000 0.710 239 V HN 0.414 nan 8.190 nan 0.000 0.467 240 A N 0.941 123.661 122.820 -0.166 0.000 2.567 240 A HA 0.185 4.505 4.320 0.000 0.000 0.240 240 A C 0.784 178.321 177.584 -0.078 0.000 1.053 240 A CA 0.437 52.400 52.037 -0.124 0.000 0.755 240 A CB -0.415 18.527 19.000 -0.097 0.000 0.978 240 A HN 0.392 nan 8.150 nan 0.000 0.507 241 T N 2.763 117.279 114.554 -0.065 0.000 2.928 241 T HA 0.395 4.745 4.350 0.000 0.000 0.305 241 T C 0.997 175.693 174.700 -0.006 0.000 1.035 241 T CA 0.530 62.608 62.100 -0.036 0.000 1.145 241 T CB 0.486 69.333 68.868 -0.035 0.000 0.963 241 T HN 1.164 nan 8.240 nan 0.000 0.545 242 A N 2.973 125.794 122.820 0.002 0.000 2.492 242 A HA 0.259 4.579 4.320 0.000 0.000 0.236 242 A C -0.149 177.489 177.584 0.090 0.000 1.078 242 A CA -0.246 51.812 52.037 0.035 0.000 0.773 242 A CB -0.174 18.839 19.000 0.022 0.000 1.023 242 A HN 0.819 nan 8.150 nan 0.000 0.504 243 Y N 0.177 120.482 120.300 0.009 0.000 2.299 243 Y HA 0.368 4.918 4.550 0.000 0.000 0.326 243 Y C 0.162 176.100 175.900 0.063 0.000 1.164 243 Y CA -0.505 57.635 58.100 0.067 0.000 1.234 243 Y CB 0.860 39.395 38.460 0.126 0.000 1.219 243 Y HN 0.753 nan 8.280 nan 0.000 0.497 244 D N 3.226 123.167 120.400 -0.765 0.000 2.393 244 D HA 0.146 4.786 4.640 0.000 0.000 0.232 244 D C 0.451 176.315 176.300 -0.728 0.000 1.192 244 D CA 0.117 53.775 54.000 -0.570 0.000 0.882 244 D CB 0.833 41.410 40.800 -0.371 0.000 1.038 244 D HN 0.729 nan 8.370 nan 0.000 0.499 245 T N 0.990 115.372 114.554 -0.286 0.000 2.962 245 T HA -0.141 4.209 4.350 0.000 0.000 0.270 245 T C 1.775 176.417 174.700 -0.096 0.000 1.088 245 T CA 0.549 62.609 62.100 -0.066 0.000 1.127 245 T CB -0.039 68.859 68.868 0.050 0.000 0.883 245 T HN 0.325 nan 8.240 nan 0.000 0.493 246 S N 0.290 115.905 115.700 -0.141 0.000 2.660 246 S HA 0.183 4.653 4.470 0.000 0.000 0.228 246 S C 1.399 175.904 174.600 -0.158 0.000 0.966 246 S CA 0.147 58.279 58.200 -0.114 0.000 0.940 246 S CB -0.522 62.623 63.200 -0.092 0.000 0.773 246 S HN 0.457 nan 8.310 nan 0.000 0.535 247 L N 0.336 121.413 121.223 -0.244 0.000 2.609 247 L HA 0.264 4.604 4.340 0.000 0.000 0.230 247 L C 0.200 176.797 176.870 -0.454 0.000 1.087 247 L CA -0.142 54.459 54.840 -0.397 0.000 0.874 247 L CB -0.104 41.627 42.059 -0.545 0.000 1.114 247 L HN 0.126 nan 8.230 nan 0.000 0.488 248 N N 2.281 120.869 118.700 -0.186 0.000 2.416 248 N HA 0.222 4.962 4.740 0.000 0.000 0.265 248 N C 0.061 175.572 175.510 0.001 0.000 1.195 248 N CA 0.131 53.172 53.050 -0.015 0.000 0.943 248 N CB 1.378 39.923 38.487 0.096 0.000 1.115 248 N HN 0.099 nan 8.380 nan 0.000 0.481 249 A N 2.000 124.849 122.820 0.047 0.000 2.239 249 A HA 0.489 4.809 4.320 0.000 0.000 0.303 249 A C 0.514 178.122 177.584 0.040 0.000 1.114 249 A CA -0.631 51.427 52.037 0.035 0.000 0.871 249 A CB 0.119 19.148 19.000 0.048 0.000 1.201 249 A HN 0.585 nan 8.150 nan 0.000 0.506 250 T N -1.642 112.927 114.554 0.026 0.000 2.851 250 T HA 0.478 4.828 4.350 0.000 0.000 0.298 250 T C 0.818 175.532 174.700 0.023 0.000 0.977 250 T CA 0.396 62.509 62.100 0.022 0.000 1.126 250 T CB 0.513 69.390 68.868 0.014 0.000 0.916 250 T HN 2.395 nan 8.240 nan 0.000 0.529 251 G N 2.518 111.331 108.800 0.021 0.000 2.289 251 G HA2 -0.140 3.820 3.960 0.000 0.000 0.280 251 G HA3 -0.140 3.820 3.960 0.000 0.000 0.280 251 G C -0.653 174.258 174.900 0.019 0.000 1.089 251 G CA -0.425 44.685 45.100 0.016 0.000 0.939 251 G HN 0.890 nan 8.290 nan 0.000 0.499 252 D N 0.284 120.697 120.400 0.022 0.000 2.163 252 D HA 0.635 5.275 4.640 0.000 0.000 0.248 252 D C 1.158 177.449 176.300 -0.015 0.000 1.035 252 D CA 0.506 54.518 54.000 0.020 0.000 0.872 252 D CB 1.369 42.206 40.800 0.062 0.000 1.183 252 D HN 0.407 nan 8.370 nan 0.000 0.445 253 T N -1.267 113.271 114.554 -0.025 0.000 2.824 253 T HA 0.301 4.651 4.350 0.000 0.000 0.277 253 T C 1.262 175.886 174.700 -0.126 0.000 0.975 253 T CA -0.528 61.543 62.100 -0.049 0.000 0.966 253 T CB 1.177 70.039 68.868 -0.010 0.000 1.054 253 T HN 0.225 nan 8.240 nan 0.000 0.533 254 R N 0.121 120.512 120.500 -0.182 0.000 2.075 254 R HA 0.021 4.361 4.340 0.000 0.000 0.232 254 R C 2.749 178.882 176.300 -0.279 0.000 1.126 254 R CA 1.227 57.084 56.100 -0.404 0.000 0.963 254 R CB -0.866 29.205 30.300 -0.382 0.000 0.858 254 R HN 0.816 nan 8.270 nan 0.000 0.435 255 A N 0.892 123.680 122.820 -0.055 0.000 2.015 255 A HA -0.190 4.130 4.320 0.000 0.000 0.219 255 A C 1.568 179.219 177.584 0.111 0.000 1.163 255 A CA 1.638 53.746 52.037 0.119 0.000 0.646 255 A CB -0.341 18.804 19.000 0.240 0.000 0.806 255 A HN 0.222 nan 8.150 nan 0.000 0.448 256 D N -0.127 120.271 120.400 -0.004 0.000 2.144 256 D HA -0.102 4.538 4.640 0.000 0.000 0.199 256 D C 1.747 177.883 176.300 -0.273 0.000 0.984 256 D CA 1.215 55.150 54.000 -0.108 0.000 0.834 256 D CB -0.136 40.618 40.800 -0.076 0.000 0.955 256 D HN 0.526 nan 8.370 nan 0.000 0.465 257 I N 0.140 120.611 120.570 -0.164 0.000 2.163 257 I HA -0.217 3.953 4.170 0.000 0.000 0.240 257 I C 2.266 178.321 176.117 -0.104 0.000 1.081 257 I CA 0.728 61.991 61.300 -0.062 0.000 1.353 257 I CB -0.304 37.545 38.000 -0.252 0.000 1.054 257 I HN 0.053 nan 8.210 nan 0.000 0.407 258 I N 1.205 121.664 120.570 -0.185 0.000 2.236 258 I HA -0.356 3.814 4.170 0.000 0.000 0.249 258 I C 2.846 178.927 176.117 -0.059 0.000 1.102 258 I CA 1.469 62.699 61.300 -0.116 0.000 1.365 258 I CB -0.611 37.409 38.000 0.034 0.000 1.051 258 I HN 0.243 nan 8.210 nan 0.000 0.420 259 A N 0.344 123.044 122.820 -0.199 0.000 1.883 259 A HA -0.262 4.058 4.320 0.000 0.000 0.217 259 A C 2.191 179.642 177.584 -0.221 0.000 1.186 259 A CA 1.758 53.494 52.037 -0.502 0.000 0.624 259 A CB -0.929 17.568 19.000 -0.837 0.000 0.822 259 A HN 0.421 nan 8.150 nan 0.000 0.444 260 H N -0.188 118.870 119.070 -0.020 0.000 2.319 260 H HA -0.117 4.439 4.556 0.000 0.000 0.299 260 H C 2.606 178.099 175.328 0.275 0.000 1.092 260 H CA 1.517 57.650 56.048 0.142 0.000 1.302 260 H CB -0.881 29.027 29.762 0.244 0.000 1.373 260 H HN 0.522 nan 8.280 nan 0.000 0.497 261 A N 1.335 124.410 122.820 0.426 0.000 1.873 261 A HA -0.174 4.146 4.320 0.000 0.000 0.218 261 A C 2.743 180.471 177.584 0.241 0.000 1.193 261 A CA 1.784 54.063 52.037 0.403 0.000 0.629 261 A CB -1.016 18.194 19.000 0.351 0.000 0.826 261 A HN 0.351 nan 8.150 nan 0.000 0.447 262 I N -1.672 118.992 120.570 0.157 0.000 2.194 262 I HA -0.332 3.838 4.170 0.000 0.000 0.246 262 I C 2.517 178.698 176.117 0.106 0.000 1.093 262 I CA 2.153 63.517 61.300 0.107 0.000 1.355 262 I CB -0.541 37.482 38.000 0.039 0.000 1.046 262 I HN 0.622 nan 8.210 nan 0.000 0.413 263 Y N 1.710 122.030 120.300 0.033 0.000 2.145 263 Y HA -0.310 4.240 4.550 0.000 0.000 0.286 263 Y C 2.620 178.551 175.900 0.051 0.000 1.145 263 Y CA 1.878 59.996 58.100 0.030 0.000 1.148 263 Y CB -0.644 37.834 38.460 0.030 0.000 0.981 263 Y HN 0.145 nan 8.280 nan 0.000 0.507 264 Q N -0.242 119.435 119.800 -0.205 0.000 2.368 264 Q HA -0.142 4.198 4.340 0.000 0.000 0.210 264 Q C 1.908 177.786 176.000 -0.202 0.000 0.982 264 Q CA 1.557 57.191 55.803 -0.282 0.000 0.884 264 Q CB -0.127 28.610 28.738 -0.002 0.000 0.933 264 Q HN 0.498 nan 8.270 nan 0.000 0.460 265 V N -0.384 119.464 119.914 -0.109 0.000 2.453 265 V HA -0.201 3.919 4.120 0.000 0.000 0.247 265 V C 2.028 178.085 176.094 -0.062 0.000 1.048 265 V CA 2.012 64.283 62.300 -0.048 0.000 1.049 265 V CB -0.570 31.261 31.823 0.012 0.000 0.672 265 V HN 0.412 nan 8.190 nan 0.000 0.457 266 T N -0.501 113.966 114.554 -0.145 0.000 2.929 266 T HA -0.140 4.210 4.350 0.000 0.000 0.271 266 T C 1.792 176.401 174.700 -0.152 0.000 1.085 266 T CA 0.951 62.977 62.100 -0.124 0.000 1.125 266 T CB -0.221 68.571 68.868 -0.127 0.000 0.874 266 T HN 0.467 nan 8.240 nan 0.000 0.494 267 E N 1.558 121.604 120.200 -0.257 0.000 2.204 267 E HA -0.091 4.259 4.350 0.000 0.000 0.195 267 E C 2.498 179.063 176.600 -0.059 0.000 0.990 267 E CA 1.290 57.581 56.400 -0.181 0.000 0.821 267 E CB -0.227 29.345 29.700 -0.213 0.000 0.750 267 E HN 0.670 nan 8.360 nan 0.000 0.477 268 S N -0.108 115.584 115.700 -0.015 0.000 2.528 268 S HA -0.012 4.458 4.470 0.000 0.000 0.219 268 S C 0.787 175.509 174.600 0.202 0.000 0.985 268 S CA 0.747 58.991 58.200 0.074 0.000 0.914 268 S CB 0.335 63.564 63.200 0.049 0.000 0.776 268 S HN 0.096 nan 8.310 nan 0.000 0.526 269 E N -1.173 119.098 120.200 0.119 0.000 3.435 269 E HA -0.126 4.224 4.350 0.000 0.000 0.312 269 E C -0.798 175.796 176.600 -0.011 0.000 0.869 269 E CA 0.411 56.842 56.400 0.052 0.000 1.112 269 E CB -2.145 27.569 29.700 0.024 0.000 1.561 269 E HN 0.629 nan 8.360 nan 0.000 0.417 270 F N -0.372 119.555 119.950 -0.038 0.000 2.631 270 F HA 0.666 5.193 4.527 0.000 0.000 0.350 270 F C 0.757 176.542 175.800 -0.026 0.000 1.080 270 F CA -0.019 57.962 58.000 -0.031 0.000 1.026 270 F CB 1.446 40.422 39.000 -0.041 0.000 1.347 270 F HN -0.020 nan 8.300 nan 0.000 0.501 271 S N 0.712 116.525 115.700 0.189 0.000 2.472 271 S HA 0.843 5.313 4.470 0.000 0.000 0.303 271 S C -0.644 174.029 174.600 0.122 0.000 1.099 271 S CA -0.849 57.419 58.200 0.113 0.000 1.077 271 S CB 1.347 64.591 63.200 0.073 0.000 1.031 271 S HN 0.844 nan 8.310 nan 0.000 0.487 272 A N 2.073 124.955 122.820 0.103 0.000 2.371 272 A HA 0.607 4.927 4.320 0.000 0.000 0.257 272 A C 0.917 178.591 177.584 0.150 0.000 1.089 272 A CA -0.208 51.899 52.037 0.116 0.000 0.794 272 A CB 0.223 19.298 19.000 0.125 0.000 1.029 272 A HN 1.678 nan 8.150 nan 0.000 0.488 273 S N 0.363 116.190 115.700 0.212 0.000 2.937 273 S HA 0.562 5.032 4.470 0.000 0.000 0.252 273 S C 0.260 174.989 174.600 0.215 0.000 1.022 273 S CA 0.246 58.566 58.200 0.200 0.000 1.079 273 S CB -0.263 63.048 63.200 0.185 0.000 1.035 273 S HN 2.136 nan 8.310 nan 0.000 0.594 274 G N 0.817 109.785 108.800 0.280 0.000 2.442 274 G HA2 0.530 4.490 3.960 0.000 0.000 0.296 274 G HA3 0.530 4.490 3.960 0.000 0.000 0.296 274 G C -1.943 173.089 174.900 0.220 0.000 1.564 274 G CA -0.808 44.385 45.100 0.155 0.000 0.828 274 G HN 0.309 nan 8.290 nan 0.000 0.571 275 I N 1.056 121.672 120.570 0.078 0.000 2.500 275 I HA 0.401 4.571 4.170 0.000 0.000 0.286 275 I C -0.496 175.627 176.117 0.010 0.000 1.063 275 I CA -1.043 60.325 61.300 0.114 0.000 1.062 275 I CB 2.201 40.281 38.000 0.134 0.000 1.223 275 I HN 0.226 nan 8.210 nan 0.000 0.435 276 V N 7.376 127.323 119.914 0.055 0.000 2.435 276 V HA 0.608 4.728 4.120 0.000 0.000 0.290 276 V C -0.286 175.839 176.094 0.053 0.000 1.030 276 V CA -0.396 61.900 62.300 -0.007 0.000 0.881 276 V CB 1.688 33.492 31.823 -0.033 0.000 0.983 276 V HN 0.444 nan 8.190 nan 0.000 0.445 277 L N 2.939 124.167 121.223 0.009 0.000 2.479 277 L HA 0.483 4.823 4.340 0.000 0.000 0.255 277 L C -0.310 176.572 176.870 0.019 0.000 1.026 277 L CA -0.633 54.233 54.840 0.042 0.000 0.842 277 L CB 1.640 43.761 42.059 0.103 0.000 1.444 277 L HN 0.547 nan 8.230 nan 0.000 0.409 278 N N 0.779 119.492 118.700 0.021 0.000 2.475 278 N HA 0.182 4.922 4.740 0.000 0.000 0.267 278 N C -1.856 173.703 175.510 0.082 0.000 1.169 278 N CA -1.064 52.001 53.050 0.024 0.000 0.947 278 N CB 1.227 39.717 38.487 0.005 0.000 1.061 278 N HN 0.367 nan 8.380 nan 0.000 0.466 279 P HA -0.266 nan 4.420 nan 0.000 0.218 279 P C 0.997 178.411 177.300 0.191 0.000 1.154 279 P CA 1.367 64.554 63.100 0.145 0.000 0.872 279 P CB 0.130 31.873 31.700 0.071 0.000 0.790 280 R N -0.378 120.188 120.500 0.110 0.000 2.091 280 R HA -0.155 4.185 4.340 0.000 0.000 0.238 280 R C 1.868 178.253 176.300 0.140 0.000 1.136 280 R CA 1.930 58.092 56.100 0.102 0.000 0.959 280 R CB -0.650 29.684 30.300 0.056 0.000 0.856 280 R HN 0.151 nan 8.270 nan 0.000 0.437 281 D N -0.220 120.257 120.400 0.127 0.000 2.084 281 D HA -0.260 4.380 4.640 0.000 0.000 0.194 281 D C 1.617 178.026 176.300 0.181 0.000 0.990 281 D CA 1.200 55.281 54.000 0.134 0.000 0.826 281 D CB -0.618 40.219 40.800 0.062 0.000 0.971 281 D HN 0.468 nan 8.370 nan 0.000 0.453 282 W N 1.802 123.122 121.300 0.032 0.000 2.325 282 W HA -0.273 4.387 4.660 0.000 0.000 0.299 282 W C 2.071 178.575 176.519 -0.025 0.000 1.215 282 W CA 1.437 58.780 57.345 -0.002 0.000 1.244 282 W CB -0.428 29.026 29.460 -0.011 0.000 1.140 282 W HN 0.128 nan 8.180 nan 0.000 0.523 283 H N 1.026 119.997 119.070 -0.164 0.000 2.270 283 H HA -0.138 4.418 4.556 0.000 0.000 0.299 283 H C 2.046 177.176 175.328 -0.329 0.000 1.077 283 H CA 2.504 58.375 56.048 -0.295 0.000 1.294 283 H CB -0.803 28.904 29.762 -0.092 0.000 1.371 283 H HN -0.026 nan 8.280 nan 0.000 0.491 284 N N 0.084 118.680 118.700 -0.174 0.000 2.513 284 N HA -0.106 4.634 4.740 0.000 0.000 0.187 284 N C 1.699 177.058 175.510 -0.252 0.000 1.056 284 N CA 1.119 54.052 53.050 -0.195 0.000 0.907 284 N CB 0.108 38.577 38.487 -0.031 0.000 0.954 284 N HN 0.495 nan 8.380 nan 0.000 0.445 285 I N 0.270 120.630 120.570 -0.350 0.000 2.385 285 I HA -0.048 4.122 4.170 0.000 0.000 0.244 285 I C 2.241 177.943 176.117 -0.691 0.000 1.089 285 I CA 0.367 61.433 61.300 -0.390 0.000 1.410 285 I CB -0.281 37.530 38.000 -0.316 0.000 1.117 285 I HN -0.058 nan 8.210 nan 0.000 0.429 286 A N 0.871 122.999 122.820 -1.152 0.000 2.070 286 A HA -0.063 4.257 4.320 0.000 0.000 0.220 286 A C 1.937 179.058 177.584 -0.771 0.000 1.159 286 A CA 1.156 52.366 52.037 -1.378 0.000 0.656 286 A CB -0.721 17.442 19.000 -1.395 0.000 0.800 286 A HN 0.434 nan 8.150 nan 0.000 0.453 287 L N 0.161 120.987 121.223 -0.661 0.000 2.783 287 L HA 0.262 4.602 4.340 0.000 0.000 0.236 287 L C -0.263 176.418 176.870 -0.315 0.000 1.225 287 L CA -0.385 54.095 54.840 -0.599 0.000 1.026 287 L CB -0.301 41.396 42.059 -0.604 0.000 1.314 287 L HN 0.270 nan 8.230 nan 0.000 0.489 288 L N 1.341 122.469 121.223 -0.158 0.000 2.399 288 L HA 0.357 4.697 4.340 0.000 0.000 0.266 288 L C 0.088 177.055 176.870 0.160 0.000 1.114 288 L CA -0.181 54.667 54.840 0.013 0.000 0.804 288 L CB 1.132 43.210 42.059 0.031 0.000 1.146 288 L HN 0.228 nan 8.230 nan 0.000 0.451 289 K N -0.203 120.287 120.400 0.150 0.000 2.508 289 K HA 0.486 4.806 4.320 0.000 0.000 0.260 289 K C -1.540 175.094 176.600 0.056 0.000 0.949 289 K CA -1.081 55.295 56.287 0.147 0.000 0.834 289 K CB 1.917 34.514 32.500 0.162 0.000 1.365 289 K HN 0.482 nan 8.250 nan 0.000 0.437 290 D N 0.464 120.878 120.400 0.023 0.000 2.372 290 D HA -0.027 4.613 4.640 0.000 0.000 0.243 290 D C -0.047 176.251 176.300 -0.005 0.000 1.297 290 D CA -0.449 53.552 54.000 0.002 0.000 0.958 290 D CB 0.114 40.907 40.800 -0.012 0.000 1.114 290 D HN 0.550 nan 8.370 nan 0.000 0.496 291 N N -0.781 117.915 118.700 -0.007 0.000 2.601 291 N HA 0.010 4.750 4.740 0.000 0.000 0.201 291 N C 0.060 175.560 175.510 -0.018 0.000 1.355 291 N CA 0.275 53.320 53.050 -0.009 0.000 0.880 291 N CB 0.062 38.545 38.487 -0.007 0.000 1.071 291 N HN 0.425 nan 8.380 nan 0.000 0.454 292 E N -2.463 117.721 120.200 -0.027 0.000 2.535 292 E HA 0.210 4.560 4.350 0.000 0.000 0.216 292 E C 1.137 177.702 176.600 -0.060 0.000 0.845 292 E CA 0.387 56.764 56.400 -0.039 0.000 1.306 292 E CB 0.974 30.650 29.700 -0.039 0.000 1.291 292 E HN 0.260 nan 8.360 nan 0.000 0.635 293 G N 1.593 110.351 108.800 -0.071 0.000 2.481 293 G HA2 -0.172 3.788 3.960 0.000 0.000 0.200 293 G HA3 -0.172 3.788 3.960 0.000 0.000 0.200 293 G C 0.309 175.073 174.900 -0.226 0.000 1.012 293 G CA -0.608 44.416 45.100 -0.126 0.000 0.676 293 G HN -0.062 nan 8.290 nan 0.000 0.488 294 R N 0.837 121.234 120.500 -0.171 0.000 2.538 294 R HA 0.210 4.550 4.340 0.000 0.000 0.282 294 R C -0.096 176.147 176.300 -0.094 0.000 1.009 294 R CA 0.007 55.998 56.100 -0.183 0.000 1.063 294 R CB -0.248 29.995 30.300 -0.095 0.000 0.945 294 R HN 0.488 nan 8.270 nan 0.000 0.414 295 Y N 2.818 123.107 120.300 -0.018 0.000 2.425 295 Y HA -0.055 4.495 4.550 0.000 0.000 0.331 295 Y C 2.004 177.893 175.900 -0.018 0.000 1.157 295 Y CA -0.838 57.258 58.100 -0.007 0.000 1.372 295 Y CB 0.645 39.107 38.460 0.003 0.000 1.253 295 Y HN 0.381 nan 8.280 nan 0.000 0.536 296 I N 1.364 122.041 120.570 0.178 0.000 2.500 296 I HA -0.225 3.945 4.170 0.000 0.000 0.252 296 I C 1.201 177.199 176.117 -0.198 0.000 1.142 296 I CA 1.306 62.581 61.300 -0.041 0.000 1.451 296 I CB -0.784 37.151 38.000 -0.108 0.000 1.093 296 I HN 0.589 nan 8.210 nan 0.000 0.430 297 F N 1.454 121.353 119.950 -0.085 0.000 2.732 297 F HA 0.490 5.017 4.527 0.000 0.000 0.303 297 F C 1.179 176.938 175.800 -0.069 0.000 1.110 297 F CA 0.122 58.051 58.000 -0.119 0.000 1.355 297 F CB -0.038 38.847 39.000 -0.193 0.000 1.081 297 F HN 0.161 nan 8.300 nan 0.000 0.565 298 G N -0.477 108.395 108.800 0.119 0.000 2.535 298 G HA2 0.302 4.262 3.960 0.000 0.000 0.662 298 G HA3 0.302 4.262 3.960 0.000 0.000 0.662 298 G C -0.166 174.839 174.900 0.175 0.000 1.417 298 G CA -0.887 44.274 45.100 0.102 0.000 0.866 298 G HN 0.375 nan 8.290 nan 0.000 0.647 299 G N 1.250 110.129 108.800 0.130 0.000 2.491 299 G HA2 0.472 4.432 3.960 0.000 0.000 0.238 299 G HA3 0.472 4.432 3.960 0.000 0.000 0.238 299 G C -0.399 174.610 174.900 0.181 0.000 1.277 299 G CA -0.198 44.989 45.100 0.145 0.000 0.851 299 G HN 0.515 nan 8.290 nan 0.000 0.573 300 P HA -0.233 nan 4.420 nan 0.000 0.219 300 P C 1.968 179.344 177.300 0.127 0.000 1.149 300 P CA 1.100 64.315 63.100 0.191 0.000 0.835 300 P CB 0.222 32.026 31.700 0.173 0.000 0.778 301 Q N -0.760 119.102 119.800 0.103 0.000 2.029 301 Q HA -0.144 4.196 4.340 0.000 0.000 0.209 301 Q C 1.066 177.134 176.000 0.113 0.000 0.999 301 Q CA 1.749 57.603 55.803 0.086 0.000 0.857 301 Q CB -0.955 27.824 28.738 0.068 0.000 0.926 301 Q HN 0.252 nan 8.270 nan 0.000 0.415 302 A N 0.573 123.480 122.820 0.145 0.000 2.365 302 A HA 0.526 4.846 4.320 0.000 0.000 0.318 302 A C -0.374 177.385 177.584 0.291 0.000 1.091 302 A CA -0.794 51.383 52.037 0.234 0.000 0.763 302 A CB 0.679 19.799 19.000 0.201 0.000 1.248 302 A HN 0.186 nan 8.150 nan 0.000 0.442 303 F N 0.888 120.861 119.950 0.038 0.000 2.450 303 F HA 0.625 5.152 4.527 0.000 0.000 0.339 303 F C 0.579 176.413 175.800 0.057 0.000 1.146 303 F CA -0.593 57.428 58.000 0.036 0.000 1.267 303 F CB -0.173 38.851 39.000 0.040 0.000 1.178 303 F HN 0.482 nan 8.300 nan 0.000 0.585 304 T N 1.662 116.142 114.554 -0.123 0.000 2.904 304 T HA 0.487 4.837 4.350 0.000 0.000 0.290 304 T C 0.050 174.564 174.700 -0.311 0.000 1.018 304 T CA -0.264 61.734 62.100 -0.170 0.000 1.075 304 T CB 0.147 69.043 68.868 0.047 0.000 0.986 304 T HN 1.016 nan 8.240 nan 0.000 0.523 305 S N 3.502 119.073 115.700 -0.215 0.000 2.652 305 S HA 0.332 4.802 4.470 0.000 0.000 0.270 305 S C 0.397 175.036 174.600 0.065 0.000 1.243 305 S CA -0.936 57.168 58.200 -0.160 0.000 0.999 305 S CB 0.436 63.554 63.200 -0.137 0.000 0.973 305 S HN 0.731 nan 8.310 nan 0.000 0.544 306 N N 1.179 119.895 118.700 0.025 0.000 3.193 306 N HA 0.281 5.021 4.740 0.000 0.000 0.312 306 N C -0.842 174.650 175.510 -0.030 0.000 1.261 306 N CA 0.286 53.314 53.050 -0.036 0.000 1.208 306 N CB -0.709 37.672 38.487 -0.177 0.000 1.471 306 N HN 0.560 nan 8.380 nan 0.000 0.548 307 I N 0.414 121.048 120.570 0.106 0.000 2.647 307 I HA 0.438 4.608 4.170 0.000 0.000 0.295 307 I C -0.407 175.829 176.117 0.198 0.000 1.078 307 I CA -0.618 60.740 61.300 0.097 0.000 1.048 307 I CB 2.424 40.457 38.000 0.054 0.000 1.239 307 I HN -0.068 nan 8.210 nan 0.000 0.421 308 M N 5.592 125.290 119.600 0.163 0.000 2.234 308 M HA 0.229 4.709 4.480 0.000 0.000 0.267 308 M C -1.648 174.766 176.300 0.189 0.000 1.022 308 M CA -0.073 55.314 55.300 0.145 0.000 0.993 308 M CB 1.300 34.101 32.600 0.335 0.000 1.836 308 M HN 0.716 nan 8.290 nan 0.000 0.479 309 W N 3.303 124.658 121.300 0.092 0.000 4.849 309 W HA -0.201 4.459 4.660 0.000 0.000 0.358 309 W C 1.101 177.652 176.519 0.053 0.000 1.331 309 W CA 1.166 58.544 57.345 0.056 0.000 0.844 309 W CB -2.120 27.378 29.460 0.064 0.000 2.434 309 W HN 1.180 nan 8.180 nan 0.000 1.458 310 G N -1.422 107.481 108.800 0.171 0.000 2.212 310 G HA2 -0.337 3.623 3.960 0.000 0.000 0.266 310 G HA3 -0.337 3.623 3.960 0.000 0.000 0.266 310 G C 0.134 175.108 174.900 0.124 0.000 0.978 310 G CA 0.280 45.455 45.100 0.125 0.000 0.632 310 G HN 0.390 nan 8.290 nan 0.000 0.537 311 L N 1.058 122.379 121.223 0.163 0.000 2.309 311 L HA 0.456 4.796 4.340 0.000 0.000 0.282 311 L C -2.115 174.811 176.870 0.093 0.000 1.036 311 L CA -2.317 52.605 54.840 0.136 0.000 0.806 311 L CB 1.741 43.906 42.059 0.176 0.000 1.220 311 L HN -0.157 nan 8.230 nan 0.000 0.429 312 P HA 0.044 nan 4.420 nan 0.000 0.268 312 P C -0.840 176.424 177.300 -0.059 0.000 1.205 312 P CA -0.096 62.995 63.100 -0.014 0.000 0.771 312 P CB 0.765 32.450 31.700 -0.026 0.000 0.858 313 V N 4.177 123.995 119.914 -0.160 0.000 2.547 313 V HA 0.354 4.474 4.120 0.000 0.000 0.299 313 V C 0.098 175.973 176.094 -0.366 0.000 1.040 313 V CA -0.503 61.610 62.300 -0.313 0.000 0.913 313 V CB 2.070 33.498 31.823 -0.659 0.000 0.992 313 V HN 0.186 nan 8.190 nan 0.000 0.449 314 V N 5.880 125.595 119.914 -0.331 0.000 2.340 314 V HA 0.344 4.464 4.120 0.000 0.000 0.277 314 V C -2.667 173.262 176.094 -0.275 0.000 1.017 314 V CA -1.579 60.550 62.300 -0.285 0.000 0.820 314 V CB 1.574 33.261 31.823 -0.227 0.000 1.028 314 V HN 0.759 nan 8.190 nan 0.000 0.436 315 P HA 0.458 nan 4.420 nan 0.000 0.287 315 P C -0.451 176.778 177.300 -0.119 0.000 1.307 315 P CA 0.092 63.058 63.100 -0.224 0.000 0.777 315 P CB 0.839 32.373 31.700 -0.277 0.000 0.883 316 T N 3.118 117.626 114.554 -0.076 0.000 2.928 316 T HA 0.191 4.542 4.350 0.000 0.000 0.296 316 T C 0.893 175.575 174.700 -0.030 0.000 1.000 316 T CA -0.741 61.327 62.100 -0.053 0.000 0.989 316 T CB 1.611 70.440 68.868 -0.065 0.000 1.005 316 T HN 0.185 nan 8.240 nan 0.000 0.442 317 K N 1.462 121.850 120.400 -0.019 0.000 2.360 317 K HA -0.047 4.273 4.320 0.000 0.000 0.201 317 K C 2.217 178.806 176.600 -0.019 0.000 1.046 317 K CA 0.941 57.221 56.287 -0.012 0.000 0.940 317 K CB -0.066 32.431 32.500 -0.005 0.000 0.748 317 K HN 0.620 nan 8.250 nan 0.000 0.465 318 A N 1.198 124.001 122.820 -0.027 0.000 2.019 318 A HA -0.147 4.173 4.320 0.000 0.000 0.219 318 A C 1.318 178.886 177.584 -0.026 0.000 1.164 318 A CA 0.767 52.786 52.037 -0.030 0.000 0.644 318 A CB -0.169 18.808 19.000 -0.037 0.000 0.805 318 A HN 0.223 nan 8.150 nan 0.000 0.449 319 Q N 0.440 120.225 119.800 -0.025 0.000 2.295 319 Q HA 0.540 4.880 4.340 0.000 0.000 0.259 319 Q C -0.117 175.867 176.000 -0.027 0.000 0.976 319 Q CA 0.303 56.092 55.803 -0.024 0.000 0.923 319 Q CB 0.691 29.418 28.738 -0.018 0.000 1.185 319 Q HN 0.443 nan 8.270 nan 0.000 0.410 320 A N 3.769 126.569 122.820 -0.033 0.000 2.511 320 A HA 0.479 4.799 4.320 0.000 0.000 0.242 320 A C 0.002 177.561 177.584 -0.043 0.000 1.069 320 A CA 0.224 52.240 52.037 -0.034 0.000 0.763 320 A CB -0.138 18.840 19.000 -0.037 0.000 1.001 320 A HN 0.972 nan 8.150 nan 0.000 0.498 321 A N 1.822 124.624 122.820 -0.030 0.000 2.545 321 A HA 0.480 4.800 4.320 0.000 0.000 0.253 321 A C 1.589 179.140 177.584 -0.055 0.000 1.074 321 A CA 0.829 52.846 52.037 -0.033 0.000 0.760 321 A CB -0.902 18.094 19.000 -0.007 0.000 1.005 321 A HN 2.729 nan 8.150 nan 0.000 0.506 322 G N 2.289 111.017 108.800 -0.120 0.000 2.213 322 G HA2 -0.165 3.795 3.960 0.000 0.000 0.226 322 G HA3 -0.165 3.795 3.960 0.000 0.000 0.226 322 G C 0.377 175.149 174.900 -0.213 0.000 0.992 322 G CA 0.283 45.286 45.100 -0.161 0.000 0.632 322 G HN 1.153 nan 8.290 nan 0.000 0.511 323 T N 1.093 115.544 114.554 -0.172 0.000 2.929 323 T HA 0.746 5.096 4.350 0.000 0.000 0.284 323 T C -0.397 174.239 174.700 -0.107 0.000 1.014 323 T CA 0.349 62.336 62.100 -0.187 0.000 1.051 323 T CB 1.672 70.452 68.868 -0.146 0.000 1.028 323 T HN 1.087 nan 8.240 nan 0.000 0.485 324 F N -1.411 118.450 119.950 -0.148 0.000 2.685 324 F HA 0.855 5.382 4.527 0.000 0.000 0.315 324 F C -0.929 174.873 175.800 0.003 0.000 1.126 324 F CA -0.987 56.964 58.000 -0.082 0.000 0.950 324 F CB 1.272 40.222 39.000 -0.083 0.000 1.360 324 F HN 0.467 nan 8.300 nan 0.000 0.469 325 T N 1.230 115.974 114.554 0.317 0.000 2.932 325 T HA 0.691 5.041 4.350 0.000 0.000 0.318 325 T C -1.691 173.225 174.700 0.360 0.000 1.265 325 T CA -0.713 61.541 62.100 0.257 0.000 1.036 325 T CB 2.058 71.040 68.868 0.190 0.000 1.209 325 T HN 0.702 nan 8.240 nan 0.000 0.484 326 V N 0.901 121.001 119.914 0.309 0.000 2.932 326 V HA 0.996 5.116 4.120 0.000 0.000 0.307 326 V C 0.198 176.335 176.094 0.071 0.000 1.147 326 V CA -0.381 62.092 62.300 0.288 0.000 0.951 326 V CB 1.930 33.908 31.823 0.258 0.000 1.031 326 V HN 1.333 nan 8.190 nan 0.000 0.426 327 G N 1.774 110.567 108.800 -0.012 0.000 2.342 327 G HA2 0.528 4.488 3.960 0.000 0.000 0.297 327 G HA3 0.528 4.488 3.960 0.000 0.000 0.297 327 G C -0.401 174.308 174.900 -0.318 0.000 1.313 327 G CA 0.028 44.898 45.100 -0.383 0.000 0.830 327 G HN 1.141 nan 8.290 nan 0.000 0.506 328 G N -0.195 108.419 108.800 -0.311 0.000 4.403 328 G HA2 0.483 4.443 3.960 0.000 0.000 0.297 328 G HA3 0.483 4.443 3.960 0.000 0.000 0.297 328 G C 0.807 175.646 174.900 -0.100 0.000 1.325 328 G CA -0.273 44.791 45.100 -0.061 0.000 1.378 328 G HN 0.385 nan 8.290 nan 0.000 0.595 329 F N 1.421 121.363 119.950 -0.013 0.000 2.111 329 F HA -0.255 4.272 4.527 0.000 0.000 0.300 329 F C 2.615 178.377 175.800 -0.063 0.000 1.088 329 F CA 1.566 59.545 58.000 -0.034 0.000 1.243 329 F CB -0.153 38.834 39.000 -0.022 0.000 0.996 329 F HN 0.468 nan 8.300 nan 0.000 0.483 330 D N -0.056 120.437 120.400 0.155 0.000 2.354 330 D HA -0.218 4.422 4.640 0.000 0.000 0.216 330 D C 1.479 177.766 176.300 -0.022 0.000 0.970 330 D CA 1.464 55.492 54.000 0.046 0.000 0.905 330 D CB -0.419 40.410 40.800 0.050 0.000 0.903 330 D HN 0.414 nan 8.370 nan 0.000 0.508 331 M N -1.090 118.490 119.600 -0.033 0.000 2.241 331 M HA 0.358 4.838 4.480 0.000 0.000 0.374 331 M C 1.535 177.714 176.300 -0.201 0.000 0.922 331 M CA -0.118 55.135 55.300 -0.079 0.000 1.031 331 M CB 1.467 34.106 32.600 0.066 0.000 1.864 331 M HN 0.036 nan 8.290 nan 0.000 0.636 332 A N 0.651 123.349 122.820 -0.203 0.000 1.844 332 A HA 0.280 4.600 4.320 0.000 0.000 0.212 332 A C 0.954 178.428 177.584 -0.183 0.000 1.221 332 A CA 0.872 52.759 52.037 -0.250 0.000 0.607 332 A CB 0.076 18.898 19.000 -0.297 0.000 0.878 332 A HN 0.307 nan 8.150 nan 0.000 0.451 333 S N -1.123 114.506 115.700 -0.118 0.000 2.541 333 S HA 0.544 5.014 4.470 0.000 0.000 0.280 333 S C -0.837 173.675 174.600 -0.146 0.000 1.112 333 S CA -0.549 57.625 58.200 -0.043 0.000 0.925 333 S CB 1.791 65.093 63.200 0.170 0.000 1.067 333 S HN 0.534 nan 8.310 nan 0.000 0.479 334 Q N 1.774 121.486 119.800 -0.148 0.000 2.337 334 Q HA 0.669 5.009 4.340 0.000 0.000 0.266 334 Q C -1.586 174.327 176.000 -0.146 0.000 1.023 334 Q CA -0.666 55.000 55.803 -0.228 0.000 0.829 334 Q CB 1.331 29.833 28.738 -0.392 0.000 1.306 334 Q HN 0.515 nan 8.270 nan 0.000 0.449 335 V N 3.755 123.508 119.914 -0.269 0.000 2.439 335 V HA 0.389 4.509 4.120 0.000 0.000 0.282 335 V C -1.001 174.901 176.094 -0.321 0.000 1.039 335 V CA -0.448 61.756 62.300 -0.159 0.000 0.913 335 V CB 0.734 32.505 31.823 -0.087 0.000 0.983 335 V HN 0.712 nan 8.190 nan 0.000 0.460 336 W N 2.142 123.460 121.300 0.030 0.000 2.573 336 W HA 0.547 5.207 4.660 0.000 0.000 0.326 336 W C -0.259 176.270 176.519 0.017 0.000 1.049 336 W CA -0.592 56.771 57.345 0.030 0.000 1.220 336 W CB 1.158 30.643 29.460 0.043 0.000 1.373 336 W HN 0.425 nan 8.180 nan 0.000 0.507 337 D N 2.191 122.726 120.400 0.225 0.000 2.256 337 D HA 0.174 4.814 4.640 0.000 0.000 0.240 337 D C 0.910 177.291 176.300 0.135 0.000 1.062 337 D CA -0.522 53.558 54.000 0.134 0.000 0.832 337 D CB 2.295 43.138 40.800 0.072 0.000 1.135 337 D HN 0.299 nan 8.370 nan 0.000 0.484 338 R N 2.490 123.049 120.500 0.097 0.000 2.146 338 R HA 0.232 4.572 4.340 0.000 0.000 0.206 338 R C 0.108 176.440 176.300 0.053 0.000 1.049 338 R CA 0.765 56.908 56.100 0.072 0.000 1.029 338 R CB 0.383 30.715 30.300 0.052 0.000 0.949 338 R HN 0.507 nan 8.270 nan 0.000 0.471 339 M N 1.236 120.864 119.600 0.047 0.000 2.255 339 M HA 0.277 4.757 4.480 0.000 0.000 0.275 339 M C -1.688 174.632 176.300 0.032 0.000 1.050 339 M CA -0.657 54.665 55.300 0.036 0.000 0.978 339 M CB 1.760 34.378 32.600 0.030 0.000 1.761 339 M HN 0.032 nan 8.290 nan 0.000 0.479 340 D N 2.603 123.021 120.400 0.029 0.000 2.354 340 D HA 0.209 4.849 4.640 0.000 0.000 0.238 340 D C 0.128 176.442 176.300 0.023 0.000 1.250 340 D CA 0.291 54.305 54.000 0.024 0.000 0.911 340 D CB 0.863 41.676 40.800 0.021 0.000 1.163 340 D HN 0.787 nan 8.370 nan 0.000 0.456 341 A N 1.120 123.953 122.820 0.021 0.000 2.537 341 A HA 0.254 4.574 4.320 0.000 0.000 0.260 341 A C 0.184 177.786 177.584 0.029 0.000 1.082 341 A CA 0.407 52.459 52.037 0.025 0.000 0.765 341 A CB -0.118 18.895 19.000 0.023 0.000 1.019 341 A HN 0.387 nan 8.150 nan 0.000 0.507 342 T N 1.708 116.283 114.554 0.035 0.000 2.908 342 T HA 0.599 4.949 4.350 0.000 0.000 0.290 342 T C -0.645 174.082 174.700 0.044 0.000 1.034 342 T CA -0.446 61.675 62.100 0.035 0.000 1.010 342 T CB 1.700 70.587 68.868 0.031 0.000 1.068 342 T HN 0.489 nan 8.240 nan 0.000 0.481 343 V N 2.400 122.338 119.914 0.040 0.000 2.525 343 V HA 0.500 4.620 4.120 0.000 0.000 0.299 343 V C -0.466 175.651 176.094 0.038 0.000 1.034 343 V CA -0.747 61.580 62.300 0.045 0.000 0.863 343 V CB 1.714 33.561 31.823 0.040 0.000 0.999 343 V HN 0.868 nan 8.190 nan 0.000 0.423 344 E N 2.570 122.795 120.200 0.042 0.000 2.369 344 E HA 0.833 5.183 4.350 0.000 0.000 0.270 344 E C -1.386 175.237 176.600 0.038 0.000 0.909 344 E CA -0.888 55.532 56.400 0.034 0.000 0.775 344 E CB 3.127 32.843 29.700 0.027 0.000 1.270 344 E HN 0.576 nan 8.360 nan 0.000 0.445 345 V N -1.821 118.111 119.914 0.031 0.000 3.007 345 V HA 0.837 4.957 4.120 0.000 0.000 0.311 345 V C -0.791 175.318 176.094 0.024 0.000 1.120 345 V CA -0.657 61.663 62.300 0.034 0.000 0.980 345 V CB 1.878 33.725 31.823 0.039 0.000 1.033 345 V HN 0.558 nan 8.190 nan 0.000 0.429 346 S N 1.737 117.451 115.700 0.023 0.000 2.571 346 S HA 0.590 5.060 4.470 0.000 0.000 0.284 346 S C 0.391 175.008 174.600 0.029 0.000 1.128 346 S CA -0.705 57.503 58.200 0.013 0.000 0.970 346 S CB 2.059 65.254 63.200 -0.008 0.000 1.039 346 S HN 0.885 nan 8.310 nan 0.000 0.485 347 R N 2.703 123.227 120.500 0.041 0.000 2.173 347 R HA 0.209 4.549 4.340 0.000 0.000 0.208 347 R C 1.059 177.419 176.300 0.101 0.000 1.035 347 R CA 0.655 56.806 56.100 0.085 0.000 1.004 347 R CB 0.069 30.437 30.300 0.113 0.000 0.917 347 R HN 0.611 nan 8.270 nan 0.000 0.462 348 E N 1.323 121.538 120.200 0.025 0.000 2.479 348 E HA -0.038 4.312 4.350 0.000 0.000 0.193 348 E C -0.514 176.074 176.600 -0.020 0.000 1.049 348 E CA -0.191 56.194 56.400 -0.026 0.000 0.870 348 E CB 0.106 29.732 29.700 -0.123 0.000 0.944 348 E HN 0.213 nan 8.360 nan 0.000 0.492 349 D N 1.944 122.335 120.400 -0.015 0.000 2.487 349 D HA -0.101 4.539 4.640 0.000 0.000 0.243 349 D C 0.826 177.102 176.300 -0.040 0.000 1.154 349 D CA 0.294 54.266 54.000 -0.046 0.000 0.876 349 D CB 0.473 41.232 40.800 -0.069 0.000 1.161 349 D HN 0.157 nan 8.370 nan 0.000 0.478 350 R N 2.814 123.281 120.500 -0.055 0.000 3.559 350 R HA -0.314 4.026 4.340 0.000 0.000 0.569 350 R C 0.147 176.448 176.300 0.001 0.000 0.241 350 R CA 1.660 57.735 56.100 -0.042 0.000 1.762 350 R CB -1.675 28.581 30.300 -0.073 0.000 0.881 350 R HN 0.633 nan 8.270 nan 0.000 0.615 351 D N 0.872 121.277 120.400 0.009 0.000 2.519 351 D HA 0.068 4.708 4.640 0.000 0.000 0.238 351 D C 0.174 176.511 176.300 0.060 0.000 1.192 351 D CA 0.033 54.058 54.000 0.042 0.000 0.835 351 D CB -0.211 40.606 40.800 0.029 0.000 0.975 351 D HN 0.382 nan 8.370 nan 0.000 0.490 352 N N -0.037 118.705 118.700 0.071 0.000 2.270 352 N HA -0.035 4.705 4.740 0.000 0.000 0.181 352 N C 0.955 176.544 175.510 0.132 0.000 1.016 352 N CA 0.308 53.408 53.050 0.083 0.000 0.870 352 N CB -0.356 38.174 38.487 0.072 0.000 0.979 352 N HN 0.151 nan 8.380 nan 0.000 0.431 353 F N 1.301 121.248 119.950 -0.006 0.000 2.102 353 F HA -0.086 4.441 4.527 0.000 0.000 0.298 353 F C 1.678 177.478 175.800 -0.000 0.000 1.105 353 F CA 0.844 58.842 58.000 -0.003 0.000 1.239 353 F CB -0.392 38.604 39.000 -0.006 0.000 0.991 353 F HN -0.084 nan 8.300 nan 0.000 0.474 354 V N -2.179 117.767 119.914 0.053 0.000 3.570 354 V HA 0.087 4.207 4.120 0.000 0.000 0.293 354 V C 0.865 176.932 176.094 -0.045 0.000 1.237 354 V CA 0.786 63.063 62.300 -0.039 0.000 1.226 354 V CB -1.070 30.770 31.823 0.029 0.000 1.028 354 V HN 0.353 nan 8.190 nan 0.000 0.430 355 K N 0.974 121.346 120.400 -0.046 0.000 2.588 355 K HA 0.201 4.521 4.320 0.000 0.000 0.216 355 K C 0.442 177.019 176.600 -0.039 0.000 1.382 355 K CA 0.393 56.664 56.287 -0.027 0.000 1.008 355 K CB 0.327 32.832 32.500 0.008 0.000 1.138 355 K HN 0.613 nan 8.250 nan 0.000 0.619 356 N N 2.069 120.725 118.700 -0.073 0.000 2.650 356 N HA -0.200 4.540 4.740 0.000 0.000 0.272 356 N C -0.802 174.701 175.510 -0.012 0.000 1.058 356 N CA 0.499 53.508 53.050 -0.067 0.000 0.765 356 N CB -0.345 38.074 38.487 -0.114 0.000 0.902 356 N HN 0.051 nan 8.380 nan 0.000 0.551 357 M N 0.947 120.558 119.600 0.018 0.000 2.727 357 M HA 0.604 5.084 4.480 0.000 0.000 0.300 357 M C -0.570 175.765 176.300 0.059 0.000 1.246 357 M CA -0.835 54.490 55.300 0.041 0.000 0.835 357 M CB 1.527 34.158 32.600 0.052 0.000 1.755 357 M HN 0.316 nan 8.290 nan 0.000 0.473 358 L N 0.413 121.675 121.223 0.066 0.000 2.464 358 L HA 0.621 4.961 4.340 0.000 0.000 0.266 358 L C -1.116 175.805 176.870 0.086 0.000 0.965 358 L CA 0.173 55.054 54.840 0.069 0.000 0.833 358 L CB 2.199 44.294 42.059 0.061 0.000 1.296 358 L HN 0.707 nan 8.230 nan 0.000 0.405 359 T N 6.079 120.681 114.554 0.080 0.000 2.767 359 T HA 0.646 4.996 4.350 0.000 0.000 0.284 359 T C -0.075 174.686 174.700 0.101 0.000 0.973 359 T CA -0.081 62.087 62.100 0.113 0.000 0.996 359 T CB 0.629 69.528 68.868 0.051 0.000 0.927 359 T HN 0.434 nan 8.240 nan 0.000 0.456 360 I N 3.800 124.450 120.570 0.133 0.000 2.377 360 I HA 0.498 4.668 4.170 0.000 0.000 0.293 360 I C -0.737 175.456 176.117 0.127 0.000 0.987 360 I CA -1.005 60.353 61.300 0.097 0.000 1.185 360 I CB 1.623 39.660 38.000 0.063 0.000 1.341 360 I HN 0.313 nan 8.210 nan 0.000 0.455 361 L N 7.080 128.366 121.223 0.104 0.000 2.354 361 L HA 0.635 4.975 4.340 0.000 0.000 0.269 361 L C -1.174 175.764 176.870 0.113 0.000 1.005 361 L CA -0.260 54.658 54.840 0.130 0.000 0.819 361 L CB 1.834 43.957 42.059 0.107 0.000 1.311 361 L HN 0.763 nan 8.230 nan 0.000 0.423 362 C N 5.408 124.805 119.300 0.162 0.000 2.789 362 C HA 0.628 5.088 4.460 0.000 0.000 0.324 362 C C -0.448 174.635 174.990 0.154 0.000 1.042 362 C CA -0.333 58.777 59.018 0.154 0.000 1.396 362 C CB -0.324 27.531 27.740 0.191 0.000 1.870 362 C HN 0.981 nan 8.230 nan 0.000 0.470 363 E N 3.108 123.365 120.200 0.096 0.000 2.281 363 E HA 0.790 5.140 4.350 0.000 0.000 0.257 363 E C -0.954 175.671 176.600 0.040 0.000 0.971 363 E CA -0.620 55.820 56.400 0.067 0.000 0.839 363 E CB 2.081 31.818 29.700 0.061 0.000 1.238 363 E HN 0.664 nan 8.360 nan 0.000 0.412 364 E N 0.235 120.451 120.200 0.026 0.000 2.422 364 E HA 0.202 4.552 4.350 0.000 0.000 0.289 364 E C -1.521 175.090 176.600 0.019 0.000 0.985 364 E CA -0.633 55.779 56.400 0.019 0.000 0.812 364 E CB 1.593 31.298 29.700 0.008 0.000 1.226 364 E HN 0.497 nan 8.360 nan 0.000 0.419 365 R N 4.276 124.791 120.500 0.025 0.000 2.246 365 R HA 0.477 4.817 4.340 0.000 0.000 0.332 365 R C -0.342 175.982 176.300 0.039 0.000 0.974 365 R CA -0.401 55.717 56.100 0.029 0.000 0.837 365 R CB 0.779 31.097 30.300 0.030 0.000 1.145 365 R HN 0.358 nan 8.270 nan 0.000 0.467 366 L N 1.223 122.468 121.223 0.037 0.000 2.298 366 L HA 0.893 5.233 4.340 0.000 0.000 0.268 366 L C -0.227 176.682 176.870 0.065 0.000 1.010 366 L CA -1.179 53.693 54.840 0.052 0.000 0.812 366 L CB 1.935 44.014 42.059 0.033 0.000 1.331 366 L HN 0.632 nan 8.230 nan 0.000 0.450 367 A N 1.717 124.595 122.820 0.096 0.000 2.500 367 A HA 0.572 4.892 4.320 0.000 0.000 0.288 367 A C -1.847 175.823 177.584 0.145 0.000 1.045 367 A CA -0.328 51.774 52.037 0.108 0.000 0.830 367 A CB 1.260 20.332 19.000 0.120 0.000 1.337 367 A HN 0.427 nan 8.150 nan 0.000 0.400 368 L N 2.552 123.820 121.223 0.075 0.000 2.307 368 L HA 0.901 5.241 4.340 0.000 0.000 0.284 368 L C 0.110 176.965 176.870 -0.025 0.000 1.023 368 L CA -0.053 54.797 54.840 0.017 0.000 0.810 368 L CB 1.425 43.443 42.059 -0.068 0.000 1.231 368 L HN 1.155 nan 8.230 nan 0.000 0.423 369 A N 3.855 126.702 122.820 0.045 0.000 2.342 369 A HA 0.629 4.949 4.320 0.000 0.000 0.323 369 A C -1.146 176.458 177.584 0.033 0.000 1.125 369 A CA -0.553 51.553 52.037 0.114 0.000 0.785 369 A CB 0.576 19.783 19.000 0.345 0.000 1.221 369 A HN 0.761 nan 8.150 nan 0.000 0.463 370 H N 3.438 122.660 119.070 0.253 0.000 2.683 370 H HA 0.234 4.790 4.556 0.000 0.000 0.270 370 H C -0.142 175.261 175.328 0.125 0.000 1.201 370 H CA -0.093 56.072 56.048 0.195 0.000 1.277 370 H CB 0.323 30.155 29.762 0.116 0.000 1.400 370 H HN 0.751 nan 8.280 nan 0.000 0.504 371 Y N 2.007 122.255 120.300 -0.086 0.000 2.060 371 Y HA -0.090 4.460 4.550 0.000 0.000 0.276 371 Y C 1.234 177.036 175.900 -0.163 0.000 1.127 371 Y CA 1.020 58.952 58.100 -0.280 0.000 1.104 371 Y CB 0.101 38.398 38.460 -0.272 0.000 0.983 371 Y HN 0.138 nan 8.280 nan 0.000 0.483 372 R N 0.380 120.887 120.500 0.011 0.000 2.396 372 R HA 0.233 4.573 4.340 0.000 0.000 0.292 372 R C -2.270 173.950 176.300 -0.134 0.000 1.240 372 R CA -1.383 54.641 56.100 -0.126 0.000 1.270 372 R CB 0.827 30.911 30.300 -0.360 0.000 1.108 372 R HN 0.118 nan 8.270 nan 0.000 0.573 373 P HA -0.071 nan 4.420 nan 0.000 0.221 373 P C 0.731 177.960 177.300 -0.118 0.000 1.150 373 P CA 0.966 64.004 63.100 -0.103 0.000 0.800 373 P CB 0.429 32.088 31.700 -0.068 0.000 0.787 374 T N -0.563 113.930 114.554 -0.101 0.000 2.849 374 T HA -0.117 4.233 4.350 0.000 0.000 0.270 374 T C 1.594 176.232 174.700 -0.104 0.000 1.066 374 T CA 1.421 63.471 62.100 -0.084 0.000 1.130 374 T CB -0.674 68.161 68.868 -0.056 0.000 0.864 374 T HN 0.092 nan 8.240 nan 0.000 0.481 375 A N 0.724 123.443 122.820 -0.168 0.000 2.411 375 A HA 0.504 4.824 4.320 0.000 0.000 0.251 375 A C 0.426 177.892 177.584 -0.196 0.000 1.317 375 A CA -0.194 51.736 52.037 -0.178 0.000 0.904 375 A CB -0.423 18.401 19.000 -0.293 0.000 0.993 375 A HN 0.522 nan 8.150 nan 0.000 0.504 376 I N 0.334 120.807 120.570 -0.162 0.000 2.512 376 I HA 0.397 4.567 4.170 0.000 0.000 0.287 376 I C -1.397 174.680 176.117 -0.066 0.000 1.069 376 I CA -0.616 60.587 61.300 -0.161 0.000 1.056 376 I CB 2.057 39.928 38.000 -0.214 0.000 1.229 376 I HN -0.009 nan 8.210 nan 0.000 0.429 377 I N 6.657 127.231 120.570 0.007 0.000 2.530 377 I HA 0.505 4.675 4.170 0.000 0.000 0.297 377 I C -0.253 175.892 176.117 0.046 0.000 1.011 377 I CA -0.457 60.888 61.300 0.075 0.000 1.107 377 I CB 1.724 39.845 38.000 0.201 0.000 1.285 377 I HN 0.372 nan 8.210 nan 0.000 0.436 378 K N 3.528 123.899 120.400 -0.047 0.000 2.375 378 K HA 0.897 5.217 4.320 0.000 0.000 0.249 378 K C -0.898 175.432 176.600 -0.451 0.000 0.942 378 K CA -0.492 55.625 56.287 -0.284 0.000 0.806 378 K CB 2.292 34.677 32.500 -0.191 0.000 1.227 378 K HN 0.833 nan 8.250 nan 0.000 0.430 379 G N 0.475 108.583 108.800 -1.153 0.000 2.663 379 G HA2 0.530 4.490 3.960 0.000 0.000 0.299 379 G HA3 0.530 4.490 3.960 0.000 0.000 0.299 379 G C -1.572 172.898 174.900 -0.716 0.000 1.372 379 G CA -0.395 44.180 45.100 -0.875 0.000 0.781 379 G HN 0.429 nan 8.290 nan 0.000 0.491 380 T N 0.551 115.074 114.554 -0.052 0.000 2.916 380 T HA 0.528 4.878 4.350 0.000 0.000 0.298 380 T C -0.961 174.020 174.700 0.467 0.000 1.031 380 T CA -0.359 61.831 62.100 0.150 0.000 0.993 380 T CB 1.303 70.207 68.868 0.061 0.000 1.045 380 T HN 0.273 nan 8.240 nan 0.000 0.454 381 F N 2.386 122.459 119.950 0.206 0.000 2.496 381 F HA 0.187 4.714 4.527 0.000 0.000 0.344 381 F C 2.239 178.098 175.800 0.098 0.000 1.155 381 F CA -0.937 57.148 58.000 0.141 0.000 1.302 381 F CB 0.434 39.501 39.000 0.110 0.000 1.159 381 F HN 0.737 nan 8.300 nan 0.000 0.595 382 S N 0.346 116.177 115.700 0.218 0.000 2.345 382 S HA -0.098 4.372 4.470 0.000 0.000 0.220 382 S C 1.159 175.832 174.600 0.121 0.000 1.031 382 S CA 0.796 59.076 58.200 0.133 0.000 0.996 382 S CB -0.602 62.641 63.200 0.071 0.000 0.882 382 S HN 0.477 nan 8.310 nan 0.000 0.445 383 S N 0.000 115.771 115.700 0.118 0.000 2.498 383 S HA 0.000 4.470 4.470 0.000 0.000 0.327 383 S CA 0.000 58.260 58.200 0.099 0.000 1.107 383 S CB 0.000 63.253 63.200 0.088 0.000 0.593 383 S HN 0.000 nan 8.310 nan 0.000 0.517