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 1up2_1_A DATA FIRST_RESID 88 DATA SEQUENCE ANPLAGKPFY VDPASAAXVA ARNANPPNAE LTSVANTPQS YWLDQAFPPA DATA SEQUENCE TVGGTVARYT GAAQAAGAMP VLTLYGIPHR DcGSYASGGF ATGTDYRGWI DATA SEQUENCE DAVASGLGSS PATIIVEPDA LAXADcLSPD QRQERFDLVR YAVDTLTRDP DATA SEQUENCE AAAVYVDAGH SRWLSAEAMA ARLNDVGVGR ARGFSLNVSN FYTTDEEIGY DATA SEQUENCE GEAISGLTNG SHYVIDTSRN GAGPAPDAPL NWcNPSGRAL GAPPTTATAG DATA SEQUENCE AHADAYLWIK RPGESDGTcG RGEPQAGRFV SQYAIDLAHN AGQ 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 88 A HA 0.000 nan 4.320 nan 0.000 0.244 88 A C 0.000 177.501 177.584 -0.139 0.000 1.274 88 A CA 0.000 51.982 52.037 -0.092 0.000 0.836 88 A CB 0.000 18.959 19.000 -0.068 0.000 0.831 89 N N 1.884 120.507 118.700 -0.129 0.000 2.427 89 N HA 0.215 4.937 4.740 -0.030 0.000 0.269 89 N C -1.181 174.285 175.510 -0.074 0.000 1.235 89 N CA -1.296 51.681 53.050 -0.122 0.000 0.934 89 N CB 0.858 39.292 38.487 -0.088 0.000 1.121 89 N HN 0.367 nan 8.380 nan 0.000 0.480 90 P HA -0.052 nan 4.420 nan 0.000 0.233 90 P C 0.861 178.166 177.300 0.010 0.000 1.167 90 P CA 0.809 63.894 63.100 -0.025 0.000 0.770 90 P CB 0.408 32.097 31.700 -0.018 0.000 0.837 91 L N -1.519 119.729 121.223 0.042 0.000 2.567 91 L HA 0.275 4.597 4.340 -0.030 0.000 0.225 91 L C 1.296 178.120 176.870 -0.077 0.000 1.119 91 L CA -0.309 54.574 54.840 0.071 0.000 0.871 91 L CB -0.379 41.839 42.059 0.265 0.000 1.036 91 L HN -0.142 nan 8.230 nan 0.000 0.459 92 A N 0.084 122.858 122.820 -0.076 0.000 2.340 92 A HA 0.546 4.848 4.320 -0.030 0.000 0.268 92 A C 1.200 178.704 177.584 -0.134 0.000 1.100 92 A CA 0.611 52.580 52.037 -0.113 0.000 0.803 92 A CB 0.520 19.470 19.000 -0.083 0.000 1.043 92 A HN 0.429 nan 8.150 nan 0.000 0.488 93 G N 0.787 109.494 108.800 -0.155 0.000 2.218 93 G HA2 -0.156 3.786 3.960 -0.030 0.000 0.216 93 G HA3 -0.156 3.786 3.960 -0.030 0.000 0.216 93 G C 0.046 174.854 174.900 -0.154 0.000 0.994 93 G CA 0.355 45.375 45.100 -0.133 0.000 0.637 93 G HN 1.371 nan 8.290 nan 0.000 0.505 94 K N 0.180 120.448 120.400 -0.220 0.000 2.512 94 K HA 0.711 5.012 4.320 -0.030 0.000 0.263 94 K C -3.171 173.216 176.600 -0.355 0.000 0.966 94 K CA -2.020 54.133 56.287 -0.223 0.000 0.851 94 K CB 2.742 35.142 32.500 -0.167 0.000 1.395 94 K HN 0.042 nan 8.250 nan 0.000 0.440 95 P HA 0.123 nan 4.420 nan 0.000 0.272 95 P C -0.877 176.237 177.300 -0.310 0.000 1.230 95 P CA -0.235 62.692 63.100 -0.289 0.000 0.788 95 P CB 0.224 31.852 31.700 -0.120 0.000 0.949 96 F N 0.198 120.148 119.950 -0.000 0.000 2.429 96 F HA 0.141 4.648 4.527 -0.033 0.000 0.348 96 F C 1.078 176.925 175.800 0.078 0.000 1.109 96 F CA -0.088 57.934 58.000 0.037 0.000 1.232 96 F CB -0.204 38.804 39.000 0.012 0.000 1.157 96 F HN 0.257 nan 8.300 nan 0.000 0.564 97 Y N 2.793 123.185 120.300 0.154 0.000 2.526 97 Y HA 0.319 4.852 4.550 -0.029 0.000 0.330 97 Y C -0.335 175.601 175.900 0.060 0.000 1.156 97 Y CA -0.697 57.426 58.100 0.038 0.000 1.419 97 Y CB 0.318 38.756 38.460 -0.036 0.000 1.250 97 Y HN 0.268 nan 8.280 nan 0.000 0.540 98 V N 7.202 126.873 119.914 -0.405 0.000 2.406 98 V HA 0.056 4.158 4.120 -0.030 0.000 0.272 98 V C -0.098 175.498 176.094 -0.831 0.000 1.043 98 V CA -0.807 61.245 62.300 -0.413 0.000 0.915 98 V CB 0.981 32.668 31.823 -0.226 0.000 0.988 98 V HN 0.689 nan 8.190 nan 0.000 0.466 99 D N 8.241 128.352 120.400 -0.483 0.000 2.358 99 D HA 0.143 4.765 4.640 -0.030 0.000 0.258 99 D C -1.039 175.149 176.300 -0.187 0.000 1.223 99 D CA -1.739 52.061 54.000 -0.333 0.000 0.886 99 D CB 1.697 42.543 40.800 0.078 0.000 1.120 99 D HN 0.294 nan 8.370 nan 0.000 0.482 100 P HA 0.009 nan 4.420 nan 0.000 0.229 100 P C 0.344 177.637 177.300 -0.010 0.000 1.160 100 P CA 0.381 63.437 63.100 -0.074 0.000 0.777 100 P CB 0.411 32.084 31.700 -0.045 0.000 0.814 101 A N -0.198 122.645 122.820 0.037 0.000 2.503 101 A HA 0.302 4.604 4.320 -0.030 0.000 0.263 101 A C 0.947 178.578 177.584 0.078 0.000 1.258 101 A CA -0.099 51.981 52.037 0.071 0.000 0.936 101 A CB -0.533 18.541 19.000 0.124 0.000 1.070 101 A HN 0.264 nan 8.150 nan 0.000 0.522 102 S N -0.640 115.095 115.700 0.057 0.000 2.576 102 S HA 0.401 4.853 4.470 -0.030 0.000 0.272 102 S C 1.345 175.891 174.600 -0.089 0.000 1.352 102 S CA 0.023 58.246 58.200 0.038 0.000 1.021 102 S CB 1.171 64.397 63.200 0.044 0.000 0.887 102 S HN 0.996 nan 8.310 nan 0.000 0.542 103 A N 2.387 125.106 122.820 -0.168 0.000 1.972 103 A HA 0.307 4.608 4.320 -0.030 0.000 0.219 103 A C 1.584 178.653 177.584 -0.858 0.000 1.169 103 A CA 1.174 52.965 52.037 -0.410 0.000 0.635 103 A CB -1.498 17.299 19.000 -0.339 0.000 0.810 103 A HN 1.434 nan 8.150 nan 0.000 0.446 107 A N 0.569 123.316 122.820 -0.122 0.000 1.902 107 A HA 0.065 4.367 4.320 -0.030 0.000 0.217 107 A C 2.200 179.796 177.584 0.019 0.000 1.181 107 A CA 2.734 54.759 52.037 -0.019 0.000 0.623 107 A CB -0.620 18.413 19.000 0.054 0.000 0.818 107 A HN 0.966 nan 8.150 nan 0.000 0.443 108 A N -0.284 122.537 122.820 0.002 0.000 1.898 108 A HA -0.141 4.160 4.320 -0.030 0.000 0.216 108 A C 2.250 179.845 177.584 0.018 0.000 1.181 108 A CA 1.427 53.480 52.037 0.028 0.000 0.620 108 A CB -0.439 18.577 19.000 0.026 0.000 0.819 108 A HN 0.530 nan 8.150 nan 0.000 0.442 109 R N -0.441 120.060 120.500 0.003 0.000 2.115 109 R HA -0.040 4.282 4.340 -0.030 0.000 0.230 109 R C 1.294 177.600 176.300 0.010 0.000 1.111 109 R CA 1.191 57.294 56.100 0.005 0.000 0.976 109 R CB -0.262 30.037 30.300 -0.002 0.000 0.870 109 R HN 0.473 nan 8.270 nan 0.000 0.445 110 N N 0.802 119.509 118.700 0.011 0.000 2.457 110 N HA 0.001 4.723 4.740 -0.030 0.000 0.180 110 N C 0.109 175.632 175.510 0.023 0.000 1.050 110 N CA 0.328 53.388 53.050 0.016 0.000 0.906 110 N CB 0.129 38.626 38.487 0.017 0.000 0.968 110 N HN 0.105 nan 8.380 nan 0.000 0.445 111 A N 1.452 124.289 122.820 0.029 0.000 2.524 111 A HA 0.119 4.421 4.320 -0.030 0.000 0.250 111 A C 0.219 177.818 177.584 0.025 0.000 1.078 111 A CA 0.075 52.132 52.037 0.032 0.000 0.761 111 A CB -0.231 18.794 19.000 0.042 0.000 1.012 111 A HN 0.202 nan 8.150 nan 0.000 0.500 112 N N 3.221 121.934 118.700 0.022 0.000 2.576 112 N HA 0.495 5.217 4.740 -0.030 0.000 0.269 112 N C -2.376 173.143 175.510 0.016 0.000 1.058 112 N CA -1.342 51.719 53.050 0.017 0.000 0.860 112 N CB 1.202 39.698 38.487 0.014 0.000 1.249 112 N HN 0.543 nan 8.380 nan 0.000 0.525 113 P HA 0.514 nan 4.420 nan 0.000 0.277 113 P C -2.769 174.545 177.300 0.023 0.000 1.271 113 P CA -1.213 61.898 63.100 0.018 0.000 0.795 113 P CB -0.391 31.319 31.700 0.017 0.000 1.101 114 P HA 0.043 nan 4.420 nan 0.000 0.265 114 P C -0.083 177.238 177.300 0.035 0.000 1.193 114 P CA 0.262 63.380 63.100 0.029 0.000 0.765 114 P CB 0.203 31.918 31.700 0.026 0.000 0.823 115 N N 2.240 120.967 118.700 0.044 0.000 2.417 115 N HA 0.241 4.962 4.740 -0.030 0.000 0.274 115 N C 0.802 176.349 175.510 0.062 0.000 0.987 115 N CA -0.331 52.751 53.050 0.052 0.000 0.912 115 N CB 1.536 40.059 38.487 0.059 0.000 1.177 115 N HN 0.245 nan 8.380 nan 0.000 0.490 116 A N 3.831 126.688 122.820 0.061 0.000 1.972 116 A HA -0.130 4.172 4.320 -0.030 0.000 0.219 116 A C 1.670 179.305 177.584 0.085 0.000 1.169 116 A CA 1.416 53.492 52.037 0.066 0.000 0.635 116 A CB -0.156 18.880 19.000 0.061 0.000 0.810 116 A HN 0.770 nan 8.150 nan 0.000 0.446 117 E N 0.103 120.360 120.200 0.096 0.000 2.046 117 E HA -0.038 4.294 4.350 -0.030 0.000 0.190 117 E C 1.906 178.588 176.600 0.136 0.000 0.982 117 E CA 0.911 57.383 56.400 0.119 0.000 0.800 117 E CB -0.339 29.434 29.700 0.122 0.000 0.756 117 E HN 0.608 nan 8.360 nan 0.000 0.449 118 L N 0.406 121.708 121.223 0.131 0.000 2.083 118 L HA -0.162 4.160 4.340 -0.030 0.000 0.209 118 L C 2.275 179.221 176.870 0.127 0.000 1.083 118 L CA 1.299 56.233 54.840 0.157 0.000 0.752 118 L CB -0.587 41.560 42.059 0.147 0.000 0.899 118 L HN 0.193 nan 8.230 nan 0.000 0.433 119 T N -1.250 113.360 114.554 0.094 0.000 2.746 119 T HA -0.206 4.126 4.350 -0.030 0.000 0.267 119 T C 2.176 176.925 174.700 0.081 0.000 1.039 119 T CA 1.721 63.864 62.100 0.072 0.000 1.142 119 T CB -0.117 68.784 68.868 0.054 0.000 0.866 119 T HN 0.306 nan 8.240 nan 0.000 0.444 120 S N 0.398 116.158 115.700 0.100 0.000 2.359 120 S HA -0.124 4.328 4.470 -0.030 0.000 0.224 120 S C 2.158 176.850 174.600 0.153 0.000 1.035 120 S CA 1.435 59.701 58.200 0.111 0.000 1.018 120 S CB -0.544 62.732 63.200 0.128 0.000 0.876 120 S HN 0.289 nan 8.310 nan 0.000 0.448 121 V N 2.167 122.210 119.914 0.217 0.000 2.295 121 V HA -0.106 3.996 4.120 -0.030 0.000 0.246 121 V C 2.915 179.149 176.094 0.232 0.000 1.049 121 V CA 1.775 64.268 62.300 0.322 0.000 1.024 121 V CB -1.415 30.608 31.823 0.333 0.000 0.648 121 V HN 0.628 nan 8.190 nan 0.000 0.447 122 A N 0.206 123.114 122.820 0.146 0.000 2.024 122 A HA -0.206 4.096 4.320 -0.030 0.000 0.220 122 A C 1.848 179.454 177.584 0.036 0.000 1.164 122 A CA 1.978 54.059 52.037 0.074 0.000 0.643 122 A CB -0.559 18.459 19.000 0.030 0.000 0.806 122 A HN 0.588 nan 8.150 nan 0.000 0.451 123 N N -0.325 118.393 118.700 0.030 0.000 2.336 123 N HA 0.047 4.768 4.740 -0.030 0.000 0.189 123 N C -0.486 174.991 175.510 -0.055 0.000 1.113 123 N CA 0.420 53.461 53.050 -0.014 0.000 0.858 123 N CB 0.171 38.654 38.487 -0.007 0.000 0.970 123 N HN 0.316 nan 8.380 nan 0.000 0.471 124 T N 2.571 117.085 114.554 -0.067 0.000 2.795 124 T HA 0.333 4.665 4.350 -0.030 0.000 0.282 124 T C -2.608 172.000 174.700 -0.154 0.000 0.980 124 T CA -1.452 60.511 62.100 -0.229 0.000 1.012 124 T CB 2.119 70.667 68.868 -0.533 0.000 0.936 124 T HN -0.032 nan 8.240 nan 0.000 0.457 125 P HA 0.226 nan 4.420 nan 0.000 0.267 125 P C -0.765 176.543 177.300 0.012 0.000 1.205 125 P CA -0.193 62.886 63.100 -0.036 0.000 0.765 125 P CB 0.494 32.228 31.700 0.058 0.000 0.828 126 Q N 0.590 120.472 119.800 0.138 0.000 2.421 126 Q HA 0.447 4.769 4.340 -0.030 0.000 0.280 126 Q C -0.239 175.924 176.000 0.271 0.000 1.085 126 Q CA -0.927 55.028 55.803 0.254 0.000 0.807 126 Q CB 1.929 30.872 28.738 0.342 0.000 1.405 126 Q HN 0.491 nan 8.270 nan 0.000 0.419 127 S N 0.265 116.127 115.700 0.272 0.000 2.585 127 S HA 0.231 4.682 4.470 -0.030 0.000 0.273 127 S C -0.870 173.942 174.600 0.354 0.000 1.339 127 S CA -0.392 57.946 58.200 0.229 0.000 1.028 127 S CB 0.404 63.625 63.200 0.035 0.000 0.906 127 S HN 0.588 nan 8.310 nan 0.000 0.528 128 Y N 2.307 122.648 120.300 0.068 0.000 2.342 128 Y HA 0.539 5.070 4.550 -0.032 0.000 0.338 128 Y C -1.393 174.510 175.900 0.006 0.000 0.965 128 Y CA -1.467 56.631 58.100 -0.003 0.000 1.159 128 Y CB 0.415 38.565 38.460 -0.516 0.000 1.157 128 Y HN 0.775 nan 8.280 nan 0.000 0.486 129 W N 7.637 128.771 121.300 -0.277 0.000 2.351 129 W HA 0.592 5.237 4.660 -0.025 0.000 0.311 129 W C -1.210 175.124 176.519 -0.308 0.000 1.168 129 W CA -0.567 56.681 57.345 -0.162 0.000 1.200 129 W CB 0.896 30.357 29.460 0.002 0.000 1.221 129 W HN 0.385 nan 8.180 nan 0.000 0.519 130 L N 4.759 126.011 121.223 0.047 0.000 2.346 130 L HA 0.499 4.821 4.340 -0.030 0.000 0.276 130 L C -0.103 177.090 176.870 0.539 0.000 1.006 130 L CA -0.795 54.071 54.840 0.044 0.000 0.817 130 L CB 1.551 43.543 42.059 -0.111 0.000 1.272 130 L HN 0.469 nan 8.230 nan 0.000 0.421 131 D N 0.529 121.285 120.400 0.593 0.000 3.076 131 D HA 0.056 4.678 4.640 -0.030 0.000 0.301 131 D C 0.377 176.674 176.300 -0.005 0.000 1.260 131 D CA -0.484 53.661 54.000 0.240 0.000 1.027 131 D CB 0.140 41.032 40.800 0.153 0.000 1.370 131 D HN 0.356 nan 8.370 nan 0.000 0.602 132 Q N 0.163 119.639 119.800 -0.540 0.000 2.437 132 Q HA 0.015 4.337 4.340 -0.030 0.000 0.210 132 Q C 1.443 177.218 176.000 -0.374 0.000 0.972 132 Q CA 1.674 56.889 55.803 -0.980 0.000 0.903 132 Q CB -0.836 27.066 28.738 -1.393 0.000 0.967 132 Q HN 0.523 nan 8.270 nan 0.000 0.486 133 A N 0.298 123.007 122.820 -0.185 0.000 2.172 133 A HA 0.047 4.349 4.320 -0.030 0.000 0.216 133 A C 0.099 177.451 177.584 -0.387 0.000 1.154 133 A CA 0.279 52.147 52.037 -0.282 0.000 0.701 133 A CB -0.375 18.403 19.000 -0.370 0.000 0.789 133 A HN 0.277 nan 8.150 nan 0.000 0.465 134 F N 1.214 121.260 119.950 0.160 0.000 2.307 134 F HA 0.340 4.850 4.527 -0.029 0.000 0.369 134 F C -2.221 173.860 175.800 0.468 0.000 1.076 134 F CA -3.049 55.134 58.000 0.305 0.000 1.149 134 F CB 1.115 40.342 39.000 0.379 0.000 1.410 134 F HN 0.003 nan 8.300 nan 0.000 0.481 135 P HA 0.145 nan 4.420 nan 0.000 0.274 135 P C -2.298 175.286 177.300 0.473 0.000 1.237 135 P CA -1.474 61.904 63.100 0.464 0.000 0.793 135 P CB 1.023 32.880 31.700 0.262 0.000 0.977 136 P HA -0.207 nan 4.420 nan 0.000 0.217 136 P C 1.500 178.894 177.300 0.156 0.000 1.151 136 P CA 2.266 65.511 63.100 0.241 0.000 0.849 136 P CB -0.546 31.213 31.700 0.097 0.000 0.787 137 A N -0.886 122.022 122.820 0.148 0.000 2.019 137 A HA -0.155 4.147 4.320 -0.030 0.000 0.219 137 A C 2.018 179.670 177.584 0.113 0.000 1.164 137 A CA 2.463 54.565 52.037 0.107 0.000 0.644 137 A CB -1.451 17.606 19.000 0.095 0.000 0.805 137 A HN 0.387 nan 8.150 nan 0.000 0.449 138 T N -5.744 108.904 114.554 0.157 0.000 2.986 138 T HA 0.164 4.495 4.350 -0.030 0.000 0.264 138 T C 1.353 176.167 174.700 0.190 0.000 0.964 138 T CA 0.683 62.877 62.100 0.157 0.000 0.895 138 T CB -0.069 68.897 68.868 0.163 0.000 1.163 138 T HN 0.135 nan 8.240 nan 0.000 0.517 139 V N 2.221 122.269 119.914 0.224 0.000 2.594 139 V HA 0.100 4.202 4.120 -0.030 0.000 0.253 139 V C 2.519 178.649 176.094 0.061 0.000 1.069 139 V CA 2.354 64.774 62.300 0.200 0.000 1.082 139 V CB -1.050 30.902 31.823 0.214 0.000 0.680 139 V HN 0.652 nan 8.190 nan 0.000 0.469 140 G N -0.131 108.686 108.800 0.027 0.000 2.476 140 G HA2 -0.233 3.709 3.960 -0.030 0.000 0.218 140 G HA3 -0.233 3.709 3.960 -0.030 0.000 0.218 140 G C 1.582 176.501 174.900 0.031 0.000 1.164 140 G CA 0.904 46.002 45.100 -0.002 0.000 0.768 140 G HN 0.661 nan 8.290 nan 0.000 0.560 141 G N -0.035 108.803 108.800 0.064 0.000 2.418 141 G HA2 -0.126 3.816 3.960 -0.030 0.000 0.217 141 G HA3 -0.126 3.816 3.960 -0.030 0.000 0.217 141 G C 1.862 176.823 174.900 0.103 0.000 1.158 141 G CA 1.757 46.902 45.100 0.076 0.000 0.771 141 G HN 0.395 nan 8.290 nan 0.000 0.545 142 T N 0.915 115.556 114.554 0.144 0.000 2.684 142 T HA -0.134 4.198 4.350 -0.030 0.000 0.267 142 T C 2.535 177.328 174.700 0.154 0.000 1.036 142 T CA 1.349 63.562 62.100 0.189 0.000 1.148 142 T CB -0.327 68.693 68.868 0.253 0.000 0.863 142 T HN 0.060 nan 8.240 nan 0.000 0.436 143 V N 1.684 121.650 119.914 0.086 0.000 2.295 143 V HA -0.167 3.935 4.120 -0.030 0.000 0.246 143 V C 2.910 179.046 176.094 0.070 0.000 1.049 143 V CA 1.706 64.045 62.300 0.065 0.000 1.024 143 V CB -1.250 30.558 31.823 -0.026 0.000 0.648 143 V HN 0.540 nan 8.190 nan 0.000 0.447 144 A N 0.049 122.893 122.820 0.041 0.000 1.940 144 A HA -0.293 4.009 4.320 -0.030 0.000 0.219 144 A C 2.406 180.004 177.584 0.022 0.000 1.176 144 A CA 2.244 54.293 52.037 0.020 0.000 0.631 144 A CB -0.621 18.386 19.000 0.012 0.000 0.814 144 A HN 0.519 nan 8.150 nan 0.000 0.446 145 R N -2.198 118.335 120.500 0.055 0.000 2.073 145 R HA -0.201 4.121 4.340 -0.030 0.000 0.234 145 R C 2.074 178.385 176.300 0.018 0.000 1.134 145 R CA 2.058 58.186 56.100 0.048 0.000 0.952 145 R CB -0.492 29.866 30.300 0.096 0.000 0.850 145 R HN 0.588 nan 8.270 nan 0.000 0.433 146 Y N 1.169 121.417 120.300 -0.085 0.000 2.220 146 Y HA -0.153 4.377 4.550 -0.032 0.000 0.291 146 Y C 2.566 178.329 175.900 -0.230 0.000 1.129 146 Y CA 2.164 60.156 58.100 -0.181 0.000 1.161 146 Y CB -0.247 38.060 38.460 -0.254 0.000 0.997 146 Y HN 0.293 nan 8.280 nan 0.000 0.522 147 T N -3.080 111.453 114.554 -0.034 0.000 2.904 147 T HA -0.033 4.299 4.350 -0.030 0.000 0.267 147 T C 2.179 176.755 174.700 -0.206 0.000 1.059 147 T CA 1.005 63.028 62.100 -0.127 0.000 1.137 147 T CB -1.088 67.760 68.868 -0.034 0.000 0.879 147 T HN 0.352 nan 8.240 nan 0.000 0.467 148 G N 1.288 109.995 108.800 -0.154 0.000 2.402 148 G HA2 0.093 4.035 3.960 -0.030 0.000 0.216 148 G HA3 0.093 4.035 3.960 -0.030 0.000 0.216 148 G C 1.918 176.689 174.900 -0.215 0.000 1.162 148 G CA 0.726 45.738 45.100 -0.146 0.000 0.777 148 G HN 0.719 nan 8.290 nan 0.000 0.539 149 A N 1.151 123.802 122.820 -0.282 0.000 1.933 149 A HA 0.289 4.591 4.320 -0.030 0.000 0.218 149 A C 2.796 180.027 177.584 -0.589 0.000 1.175 149 A CA 2.179 54.014 52.037 -0.336 0.000 0.628 149 A CB -0.726 18.104 19.000 -0.283 0.000 0.814 149 A HN 0.746 nan 8.150 nan 0.000 0.444 150 A N -0.684 121.552 122.820 -0.974 0.000 1.902 150 A HA -0.214 4.088 4.320 -0.030 0.000 0.217 150 A C 2.194 179.493 177.584 -0.474 0.000 1.181 150 A CA 1.836 53.179 52.037 -1.157 0.000 0.623 150 A CB -0.585 17.759 19.000 -1.094 0.000 0.818 150 A HN 0.669 nan 8.150 nan 0.000 0.443 151 Q N -0.457 119.146 119.800 -0.327 0.000 2.124 151 Q HA -0.098 4.224 4.340 -0.030 0.000 0.202 151 Q C 2.047 177.957 176.000 -0.150 0.000 0.977 151 Q CA 1.610 57.299 55.803 -0.191 0.000 0.850 151 Q CB -0.373 28.277 28.738 -0.147 0.000 0.901 151 Q HN 0.585 nan 8.270 nan 0.000 0.429 152 A N 0.229 122.955 122.820 -0.157 0.000 2.070 152 A HA -0.002 4.300 4.320 -0.030 0.000 0.220 152 A C 2.023 179.560 177.584 -0.079 0.000 1.159 152 A CA 1.396 53.371 52.037 -0.103 0.000 0.656 152 A CB -0.542 18.403 19.000 -0.092 0.000 0.800 152 A HN 0.514 nan 8.150 nan 0.000 0.453 153 A N -1.635 121.129 122.820 -0.094 0.000 2.275 153 A HA 0.441 4.743 4.320 -0.030 0.000 0.212 153 A C 1.620 179.184 177.584 -0.034 0.000 1.201 153 A CA 0.969 52.991 52.037 -0.025 0.000 0.843 153 A CB -0.880 18.171 19.000 0.085 0.000 0.873 153 A HN 1.808 nan 8.150 nan 0.000 0.492 154 G N -1.356 107.402 108.800 -0.071 0.000 2.273 154 G HA2 0.145 4.087 3.960 -0.030 0.000 0.280 154 G HA3 0.145 4.087 3.960 -0.030 0.000 0.280 154 G C 0.209 175.066 174.900 -0.071 0.000 1.047 154 G CA 0.579 45.637 45.100 -0.070 0.000 0.869 154 G HN 1.690 nan 8.290 nan 0.000 0.502 155 A N -1.073 121.700 122.820 -0.079 0.000 2.469 155 A HA 0.918 5.220 4.320 -0.030 0.000 0.299 155 A C -0.259 177.286 177.584 -0.065 0.000 1.098 155 A CA -0.274 51.736 52.037 -0.046 0.000 0.737 155 A CB 1.485 20.538 19.000 0.089 0.000 1.312 155 A HN 1.346 nan 8.150 nan 0.000 0.414 156 M N 2.981 122.571 119.600 -0.016 0.000 2.080 156 M HA 0.467 4.929 4.480 -0.030 0.000 0.350 156 M C -2.494 173.925 176.300 0.198 0.000 1.173 156 M CA -2.443 52.888 55.300 0.051 0.000 1.052 156 M CB 0.955 33.579 32.600 0.041 0.000 1.577 156 M HN 0.373 nan 8.290 nan 0.000 0.455 157 P HA 0.243 nan 4.420 nan 0.000 0.279 157 P C -1.324 176.162 177.300 0.310 0.000 1.239 157 P CA -0.338 62.919 63.100 0.262 0.000 0.789 157 P CB 0.916 32.701 31.700 0.141 0.000 0.933 158 V N 4.113 124.242 119.914 0.359 0.000 2.448 158 V HA 0.357 4.459 4.120 -0.030 0.000 0.295 158 V C 0.166 176.377 176.094 0.195 0.000 1.025 158 V CA -0.542 61.887 62.300 0.216 0.000 0.859 158 V CB 1.180 33.070 31.823 0.111 0.000 0.988 158 V HN 0.348 nan 8.190 nan 0.000 0.431 159 L N 3.710 124.990 121.223 0.095 0.000 2.346 159 L HA 0.702 5.023 4.340 -0.030 0.000 0.274 159 L C 0.239 177.040 176.870 -0.114 0.000 1.007 159 L CA -0.047 54.799 54.840 0.009 0.000 0.818 159 L CB 2.332 44.401 42.059 0.018 0.000 1.284 159 L HN 0.583 nan 8.230 nan 0.000 0.424 160 T N 3.566 117.957 114.554 -0.271 0.000 2.770 160 T HA 0.575 4.906 4.350 -0.030 0.000 0.283 160 T C -0.252 174.337 174.700 -0.185 0.000 0.988 160 T CA -0.423 61.411 62.100 -0.444 0.000 0.957 160 T CB 0.682 68.793 68.868 -1.261 0.000 0.930 160 T HN 0.267 nan 8.240 nan 0.000 0.443 161 L N 3.974 125.198 121.223 0.002 0.000 2.260 161 L HA 0.388 4.710 4.340 -0.030 0.000 0.289 161 L C -0.670 176.491 176.870 0.486 0.000 1.057 161 L CA -0.659 54.368 54.840 0.312 0.000 0.811 161 L CB 0.383 42.601 42.059 0.264 0.000 1.184 161 L HN 0.686 nan 8.230 nan 0.000 0.429 162 Y N 2.599 123.162 120.300 0.439 0.000 2.501 162 Y HA 0.417 4.948 4.550 -0.032 0.000 0.331 162 Y C 0.620 176.671 175.900 0.253 0.000 0.950 162 Y CA -1.164 57.149 58.100 0.354 0.000 1.120 162 Y CB 1.036 39.787 38.460 0.486 0.000 1.154 162 Y HN 0.513 nan 8.280 nan 0.000 0.630 163 G N 1.148 110.065 108.800 0.196 0.000 3.596 163 G HA2 0.119 4.060 3.960 -0.030 0.000 0.274 163 G HA3 0.119 4.060 3.960 -0.030 0.000 0.274 163 G C -0.156 174.791 174.900 0.079 0.000 1.007 163 G CA -0.164 44.869 45.100 -0.113 0.000 0.825 163 G HN 0.333 nan 8.290 nan 0.000 0.508 164 I N 1.793 122.347 120.570 -0.027 0.000 2.752 164 I HA 0.250 4.402 4.170 -0.030 0.000 0.287 164 I C -1.995 173.975 176.117 -0.244 0.000 1.188 164 I CA -2.335 58.787 61.300 -0.297 0.000 1.427 164 I CB 0.987 38.853 38.000 -0.223 0.000 1.365 164 I HN -0.100 nan 8.210 nan 0.000 0.585 165 P HA 0.017 nan 4.420 nan 0.000 0.267 165 P C -0.793 176.261 177.300 -0.409 0.000 1.200 165 P CA 0.554 63.403 63.100 -0.420 0.000 0.772 165 P CB 0.164 31.565 31.700 -0.500 0.000 0.855 166 H N -0.864 118.158 119.070 -0.079 0.000 2.791 166 H HA -0.196 4.342 4.556 -0.030 0.000 0.302 166 H C 0.491 175.777 175.328 -0.071 0.000 1.198 166 H CA 0.396 56.404 56.048 -0.067 0.000 1.145 166 H CB -1.728 28.001 29.762 -0.055 0.000 1.385 166 H HN 0.545 nan 8.280 nan 0.000 0.409 167 R N 1.183 121.640 120.500 -0.071 0.000 2.583 167 R HA 0.019 4.341 4.340 -0.030 0.000 0.274 167 R C 0.631 176.919 176.300 -0.020 0.000 0.998 167 R CA 1.067 57.101 56.100 -0.111 0.000 1.081 167 R CB 0.248 30.363 30.300 -0.308 0.000 0.940 167 R HN 0.326 nan 8.270 nan 0.000 0.413 168 D N 2.198 122.637 120.400 0.066 0.000 3.039 168 D HA -0.232 4.390 4.640 -0.030 0.000 0.222 168 D C -0.363 175.990 176.300 0.088 0.000 1.179 168 D CA 1.359 55.438 54.000 0.132 0.000 0.880 168 D CB -1.158 39.739 40.800 0.162 0.000 1.115 168 D HN 0.789 nan 8.370 nan 0.000 0.416 169 c N -1.790 116.855 118.600 0.074 0.000 4.268 169 c HA 0.009 4.560 4.570 -0.030 0.000 0.299 169 c C 1.886 175.990 174.090 0.023 0.000 1.429 169 c CA 1.185 57.545 56.329 0.052 0.000 2.018 169 c CB -2.281 40.261 42.510 0.053 0.000 1.277 169 c HN 1.445 nan 8.230 nan 0.000 0.767 170 G N -0.377 108.436 108.800 0.022 0.000 2.153 170 G HA2 -0.224 3.718 3.960 -0.030 0.000 0.252 170 G HA3 -0.224 3.718 3.960 -0.030 0.000 0.252 170 G C 0.418 175.297 174.900 -0.035 0.000 0.994 170 G CA 1.018 46.117 45.100 -0.002 0.000 0.698 170 G HN 1.160 nan 8.290 nan 0.000 0.521 171 S N -1.810 113.868 115.700 -0.037 0.000 2.301 171 S HA 0.548 5.000 4.470 -0.030 0.000 0.245 171 S C 1.687 176.222 174.600 -0.108 0.000 1.191 171 S CA 0.500 58.614 58.200 -0.145 0.000 1.032 171 S CB 0.206 63.328 63.200 -0.129 0.000 1.104 171 S HN 0.300 nan 8.310 nan 0.000 0.453 172 Y N 0.838 121.228 120.300 0.149 0.000 2.315 172 Y HA 0.110 4.641 4.550 -0.031 0.000 0.288 172 Y C 1.830 177.805 175.900 0.124 0.000 1.154 172 Y CA 0.975 59.157 58.100 0.138 0.000 1.229 172 Y CB -0.485 38.084 38.460 0.183 0.000 0.980 172 Y HN 0.466 nan 8.280 nan 0.000 0.540 173 A N 0.082 123.062 122.820 0.267 0.000 2.827 173 A HA 0.341 4.643 4.320 -0.030 0.000 0.300 173 A C 0.561 178.212 177.584 0.111 0.000 1.237 173 A CA -0.195 51.977 52.037 0.225 0.000 0.964 173 A CB -0.908 18.305 19.000 0.355 0.000 1.143 173 A HN 0.210 nan 8.150 nan 0.000 0.554 174 S N -0.583 115.153 115.700 0.061 0.000 2.563 174 S HA 0.577 5.029 4.470 -0.030 0.000 0.284 174 S C 0.706 175.274 174.600 -0.053 0.000 1.331 174 S CA 0.470 58.668 58.200 -0.003 0.000 1.047 174 S CB 1.142 64.340 63.200 -0.005 0.000 0.859 174 S HN 1.820 nan 8.310 nan 0.000 0.514 175 G N 0.898 109.632 108.800 -0.110 0.000 2.534 175 G HA2 0.568 4.510 3.960 -0.030 0.000 0.142 175 G HA3 0.568 4.510 3.960 -0.030 0.000 0.142 175 G C 0.164 174.916 174.900 -0.247 0.000 1.178 175 G CA 0.106 45.101 45.100 -0.176 0.000 1.037 175 G HN 2.407 nan 8.290 nan 0.000 0.474 176 G N -1.205 107.385 108.800 -0.350 0.000 2.860 176 G HA2 0.254 4.196 3.960 -0.030 0.000 0.553 176 G HA3 0.254 4.196 3.960 -0.030 0.000 0.553 176 G C -0.128 174.508 174.900 -0.440 0.000 1.439 176 G CA 0.025 44.888 45.100 -0.394 0.000 0.879 176 G HN 1.352 nan 8.290 nan 0.000 0.545 177 F N 0.682 120.493 119.950 -0.231 0.000 2.444 177 F HA 0.456 4.966 4.527 -0.028 0.000 0.331 177 F C 1.970 177.665 175.800 -0.174 0.000 1.167 177 F CA 0.761 58.653 58.000 -0.180 0.000 1.262 177 F CB 0.929 39.856 39.000 -0.122 0.000 1.196 177 F HN 0.788 nan 8.300 nan 0.000 0.583 178 A N 0.714 123.572 122.820 0.063 0.000 1.929 178 A HA 0.054 4.356 4.320 -0.030 0.000 0.216 178 A C 0.940 178.492 177.584 -0.052 0.000 1.176 178 A CA 1.693 53.715 52.037 -0.025 0.000 0.628 178 A CB -0.725 18.279 19.000 0.007 0.000 0.816 178 A HN 0.739 nan 8.150 nan 0.000 0.444 179 T N -6.268 108.294 114.554 0.012 0.000 2.865 179 T HA 0.545 4.877 4.350 -0.030 0.000 0.294 179 T C 1.089 175.798 174.700 0.016 0.000 1.119 179 T CA 0.137 62.232 62.100 -0.008 0.000 1.007 179 T CB 1.261 70.134 68.868 0.008 0.000 1.225 179 T HN 0.365 nan 8.240 nan 0.000 0.515 180 G N 0.367 109.167 108.800 0.000 0.000 2.408 180 G HA2 -0.084 3.858 3.960 -0.030 0.000 0.217 180 G HA3 -0.084 3.858 3.960 -0.030 0.000 0.217 180 G C 1.290 176.194 174.900 0.008 0.000 1.150 180 G CA 1.297 46.408 45.100 0.019 0.000 0.776 180 G HN 0.788 nan 8.290 nan 0.000 0.542 181 T N 1.100 115.642 114.554 -0.021 0.000 2.746 181 T HA -0.097 4.235 4.350 -0.030 0.000 0.267 181 T C 2.017 176.681 174.700 -0.061 0.000 1.039 181 T CA 1.499 63.570 62.100 -0.050 0.000 1.142 181 T CB -0.262 68.585 68.868 -0.034 0.000 0.866 181 T HN 0.192 nan 8.240 nan 0.000 0.444 182 D N 0.010 120.384 120.400 -0.044 0.000 2.097 182 D HA -0.081 4.541 4.640 -0.030 0.000 0.195 182 D C 1.749 177.874 176.300 -0.292 0.000 0.989 182 D CA 1.006 54.928 54.000 -0.131 0.000 0.827 182 D CB -0.501 40.287 40.800 -0.020 0.000 0.966 182 D HN 0.400 nan 8.370 nan 0.000 0.456 183 Y N 1.824 121.971 120.300 -0.254 0.000 2.165 183 Y HA -0.203 4.328 4.550 -0.032 0.000 0.286 183 Y C 2.360 178.241 175.900 -0.033 0.000 1.155 183 Y CA 1.675 59.672 58.100 -0.171 0.000 1.164 183 Y CB -0.028 38.430 38.460 -0.003 0.000 0.978 183 Y HN -0.147 nan 8.280 nan 0.000 0.513 184 R N -0.799 119.657 120.500 -0.073 0.000 2.096 184 R HA -0.116 4.206 4.340 -0.030 0.000 0.235 184 R C 2.584 178.831 176.300 -0.089 0.000 1.127 184 R CA 1.164 57.134 56.100 -0.217 0.000 0.968 184 R CB -0.888 29.091 30.300 -0.535 0.000 0.861 184 R HN 0.484 nan 8.270 nan 0.000 0.440 185 G N -0.068 108.667 108.800 -0.109 0.000 2.408 185 G HA2 -0.272 3.670 3.960 -0.030 0.000 0.217 185 G HA3 -0.272 3.670 3.960 -0.030 0.000 0.217 185 G C 1.030 175.901 174.900 -0.049 0.000 1.150 185 G CA 0.306 45.369 45.100 -0.062 0.000 0.776 185 G HN 0.387 nan 8.290 nan 0.000 0.542 186 W N 1.154 122.220 121.300 -0.390 0.000 2.379 186 W HA -0.015 4.629 4.660 -0.026 0.000 0.307 186 W C 2.249 178.603 176.519 -0.275 0.000 1.200 186 W CA 0.865 57.965 57.345 -0.409 0.000 1.297 186 W CB -0.168 28.827 29.460 -0.775 0.000 1.140 186 W HN 0.052 nan 8.180 nan 0.000 0.507 187 I N 0.879 121.310 120.570 -0.231 0.000 2.226 187 I HA -0.291 3.861 4.170 -0.030 0.000 0.245 187 I C 1.893 177.916 176.117 -0.157 0.000 1.100 187 I CA 1.848 62.997 61.300 -0.252 0.000 1.374 187 I CB -1.620 36.357 38.000 -0.037 0.000 1.057 187 I HN -0.002 nan 8.210 nan 0.000 0.413 188 D N 1.161 121.546 120.400 -0.024 0.000 2.133 188 D HA -0.162 4.460 4.640 -0.030 0.000 0.195 188 D C 2.255 178.505 176.300 -0.083 0.000 0.997 188 D CA 1.716 55.702 54.000 -0.023 0.000 0.840 188 D CB -0.147 40.675 40.800 0.037 0.000 0.947 188 D HN 0.338 nan 8.370 nan 0.000 0.452 189 A N 0.548 123.302 122.820 -0.110 0.000 1.898 189 A HA -0.106 4.196 4.320 -0.030 0.000 0.216 189 A C 2.549 180.030 177.584 -0.172 0.000 1.181 189 A CA 1.088 53.060 52.037 -0.108 0.000 0.620 189 A CB -0.703 18.253 19.000 -0.072 0.000 0.819 189 A HN 0.141 nan 8.150 nan 0.000 0.442 190 V N 0.002 119.728 119.914 -0.313 0.000 2.287 190 V HA -0.290 3.812 4.120 -0.030 0.000 0.248 190 V C 3.055 179.029 176.094 -0.200 0.000 1.053 190 V CA 2.061 64.162 62.300 -0.330 0.000 1.027 190 V CB -1.258 30.247 31.823 -0.530 0.000 0.646 190 V HN 0.615 nan 8.190 nan 0.000 0.447 191 A N -0.805 121.909 122.820 -0.176 0.000 1.902 191 A HA -0.231 4.071 4.320 -0.030 0.000 0.217 191 A C 2.555 180.085 177.584 -0.090 0.000 1.181 191 A CA 2.140 54.102 52.037 -0.125 0.000 0.623 191 A CB -0.793 18.133 19.000 -0.123 0.000 0.818 191 A HN 0.485 nan 8.150 nan 0.000 0.443 192 S N -0.542 115.110 115.700 -0.080 0.000 2.370 192 S HA -0.072 4.379 4.470 -0.030 0.000 0.226 192 S C 2.002 176.575 174.600 -0.046 0.000 1.033 192 S CA 1.843 60.011 58.200 -0.053 0.000 1.011 192 S CB -0.625 62.550 63.200 -0.041 0.000 0.852 192 S HN 0.700 nan 8.310 nan 0.000 0.457 193 G N 0.985 109.752 108.800 -0.054 0.000 2.448 193 G HA2 -0.012 3.930 3.960 -0.030 0.000 0.218 193 G HA3 -0.012 3.930 3.960 -0.030 0.000 0.218 193 G C 1.405 176.282 174.900 -0.038 0.000 1.135 193 G CA 0.561 45.639 45.100 -0.037 0.000 0.784 193 G HN 0.513 nan 8.290 nan 0.000 0.543 194 L N 0.329 121.519 121.223 -0.054 0.000 2.056 194 L HA 0.099 4.421 4.340 -0.030 0.000 0.207 194 L C 2.540 179.384 176.870 -0.042 0.000 1.078 194 L CA 0.763 55.575 54.840 -0.047 0.000 0.749 194 L CB -0.867 41.156 42.059 -0.059 0.000 0.901 194 L HN 0.433 nan 8.230 nan 0.000 0.433 195 G N -0.253 108.520 108.800 -0.044 0.000 2.665 195 G HA2 -0.402 3.540 3.960 -0.030 0.000 0.326 195 G HA3 -0.402 3.540 3.960 -0.030 0.000 0.326 195 G C 0.672 175.547 174.900 -0.041 0.000 1.231 195 G CA 0.520 45.596 45.100 -0.040 0.000 0.992 195 G HN 0.297 nan 8.290 nan 0.000 0.549 196 S N 0.794 116.471 115.700 -0.038 0.000 2.651 196 S HA 0.527 4.979 4.470 -0.030 0.000 0.246 196 S C 0.587 175.163 174.600 -0.039 0.000 1.039 196 S CA 0.704 58.881 58.200 -0.039 0.000 1.013 196 S CB 0.165 63.343 63.200 -0.036 0.000 0.861 196 S HN 1.349 nan 8.310 nan 0.000 0.485 197 S N 2.137 117.813 115.700 -0.040 0.000 2.584 197 S HA 0.519 4.971 4.470 -0.030 0.000 0.273 197 S C -3.069 171.508 174.600 -0.038 0.000 1.311 197 S CA -1.425 56.749 58.200 -0.043 0.000 1.034 197 S CB 0.455 63.627 63.200 -0.047 0.000 0.939 197 S HN -0.019 nan 8.310 nan 0.000 0.513 198 P HA 0.471 nan 4.420 nan 0.000 0.271 198 P C -0.907 176.388 177.300 -0.008 0.000 1.216 198 P CA 0.048 63.132 63.100 -0.028 0.000 0.771 198 P CB 0.683 32.359 31.700 -0.041 0.000 0.864 199 A N 2.146 124.979 122.820 0.021 0.000 2.605 199 A HA 0.646 4.948 4.320 -0.030 0.000 0.294 199 A C -1.064 176.575 177.584 0.091 0.000 1.062 199 A CA -0.417 51.655 52.037 0.059 0.000 0.682 199 A CB 0.933 19.959 19.000 0.043 0.000 1.278 199 A HN 0.335 nan 8.150 nan 0.000 0.410 200 T N 2.599 117.235 114.554 0.138 0.000 2.779 200 T HA 0.588 4.920 4.350 -0.030 0.000 0.280 200 T C -0.512 174.270 174.700 0.138 0.000 0.987 200 T CA -0.223 61.985 62.100 0.179 0.000 0.966 200 T CB 0.485 69.485 68.868 0.219 0.000 0.933 200 T HN 0.431 nan 8.240 nan 0.000 0.442 201 I N 4.558 125.213 120.570 0.141 0.000 2.389 201 I HA 0.386 4.538 4.170 -0.030 0.000 0.288 201 I C -0.431 175.757 176.117 0.119 0.000 0.999 201 I CA -1.007 60.342 61.300 0.080 0.000 1.129 201 I CB 1.547 39.564 38.000 0.030 0.000 1.288 201 I HN 0.481 nan 8.210 nan 0.000 0.444 202 I N 7.027 127.619 120.570 0.037 0.000 2.297 202 I HA 0.201 4.352 4.170 -0.030 0.000 0.291 202 I C 0.275 176.404 176.117 0.020 0.000 1.033 202 I CA -0.624 60.690 61.300 0.023 0.000 1.253 202 I CB 1.199 39.133 38.000 -0.109 0.000 1.396 202 I HN 0.108 nan 8.210 nan 0.000 0.476 203 V N 7.301 127.270 119.914 0.091 0.000 2.353 203 V HA 0.184 4.286 4.120 -0.030 0.000 0.264 203 V C 0.341 176.527 176.094 0.153 0.000 1.049 203 V CA -0.512 61.867 62.300 0.132 0.000 0.896 203 V CB -0.284 31.623 31.823 0.140 0.000 1.025 203 V HN 0.747 nan 8.190 nan 0.000 0.475 204 E N 3.185 123.508 120.200 0.204 0.000 2.414 204 E HA -0.156 4.176 4.350 -0.030 0.000 0.173 204 E C -2.335 174.395 176.600 0.216 0.000 1.551 204 E CA -0.021 56.542 56.400 0.273 0.000 0.661 204 E CB -1.072 28.780 29.700 0.253 0.000 1.108 204 E HN 0.542 nan 8.360 nan 0.000 0.365 205 P HA -0.093 nan 4.420 nan 0.000 0.259 205 P C 0.416 177.861 177.300 0.242 0.000 1.163 205 P CA 0.839 64.023 63.100 0.140 0.000 0.760 205 P CB 0.438 32.155 31.700 0.028 0.000 0.762 206 D N 1.170 121.655 120.400 0.142 0.000 2.439 206 D HA -0.243 4.379 4.640 -0.030 0.000 0.172 206 D C 1.323 177.623 176.300 -0.001 0.000 1.026 206 D CA 1.862 55.914 54.000 0.086 0.000 1.043 206 D CB -1.691 39.304 40.800 0.324 0.000 1.098 206 D HN 0.427 nan 8.370 nan 0.000 0.467 207 A N 0.801 123.665 122.820 0.073 0.000 1.865 207 A HA -0.090 4.212 4.320 -0.030 0.000 0.217 207 A C 2.485 180.083 177.584 0.023 0.000 1.191 207 A CA 1.913 53.990 52.037 0.067 0.000 0.623 207 A CB -0.710 18.345 19.000 0.091 0.000 0.826 207 A HN 0.363 nan 8.150 nan 0.000 0.444 208 L N -0.961 120.243 121.223 -0.032 0.000 2.093 208 L HA -0.005 4.317 4.340 -0.030 0.000 0.208 208 L C 1.963 178.715 176.870 -0.196 0.000 1.085 208 L CA 0.396 55.202 54.840 -0.057 0.000 0.755 208 L CB -0.783 41.176 42.059 -0.168 0.000 0.904 208 L HN 0.472 nan 8.230 nan 0.000 0.435 212 D N 0.738 121.153 120.400 0.026 0.000 2.378 212 D HA -0.087 4.535 4.640 -0.030 0.000 0.222 212 D C 1.880 178.185 176.300 0.008 0.000 0.980 212 D CA 1.464 55.473 54.000 0.015 0.000 0.907 212 D CB -0.580 40.247 40.800 0.045 0.000 0.899 212 D HN 0.760 nan 8.370 nan 0.000 0.527 213 c N -0.441 118.171 118.600 0.020 0.000 2.472 213 c HA 0.165 4.716 4.570 -0.030 0.000 0.278 213 c C 1.157 175.219 174.090 -0.047 0.000 1.447 213 c CA -0.669 55.662 56.329 0.002 0.000 1.773 213 c CB -1.438 41.086 42.510 0.023 0.000 1.793 213 c HN 0.033 nan 8.230 nan 0.000 0.544 214 L N 2.441 123.622 121.223 -0.071 0.000 2.399 214 L HA 0.381 4.703 4.340 -0.030 0.000 0.265 214 L C 1.028 177.830 176.870 -0.114 0.000 1.089 214 L CA -0.126 54.640 54.840 -0.123 0.000 0.802 214 L CB 1.049 43.024 42.059 -0.141 0.000 1.180 214 L HN 0.356 nan 8.230 nan 0.000 0.454 215 S N 0.707 116.332 115.700 -0.124 0.000 2.580 215 S HA 0.109 4.560 4.470 -0.030 0.000 0.266 215 S C -1.876 172.654 174.600 -0.116 0.000 1.354 215 S CA -0.890 57.249 58.200 -0.102 0.000 1.008 215 S CB 0.505 63.648 63.200 -0.096 0.000 0.898 215 S HN 0.436 nan 8.310 nan 0.000 0.555 216 P HA -0.119 nan 4.420 nan 0.000 0.216 216 P C 0.787 178.010 177.300 -0.129 0.000 1.153 216 P CA 1.417 64.450 63.100 -0.112 0.000 0.858 216 P CB -0.040 31.616 31.700 -0.072 0.000 0.789 217 D N -1.040 119.301 120.400 -0.099 0.000 2.117 217 D HA -0.133 4.489 4.640 -0.030 0.000 0.198 217 D C 2.101 178.339 176.300 -0.104 0.000 0.982 217 D CA 1.080 55.028 54.000 -0.087 0.000 0.828 217 D CB -0.562 40.203 40.800 -0.059 0.000 0.967 217 D HN 0.299 nan 8.370 nan 0.000 0.464 218 Q N 0.111 119.844 119.800 -0.111 0.000 2.167 218 Q HA -0.080 4.242 4.340 -0.030 0.000 0.202 218 Q C 2.218 178.123 176.000 -0.157 0.000 0.970 218 Q CA 0.613 56.354 55.803 -0.104 0.000 0.855 218 Q CB 0.084 28.743 28.738 -0.133 0.000 0.911 218 Q HN 0.183 nan 8.270 nan 0.000 0.438 219 R N 0.618 120.970 120.500 -0.247 0.000 2.075 219 R HA -0.202 4.119 4.340 -0.030 0.000 0.232 219 R C 2.233 178.119 176.300 -0.689 0.000 1.126 219 R CA 1.522 57.345 56.100 -0.462 0.000 0.963 219 R CB 0.070 30.080 30.300 -0.483 0.000 0.858 219 R HN 0.087 nan 8.270 nan 0.000 0.435 220 Q N 0.979 120.519 119.800 -0.434 0.000 2.079 220 Q HA -0.199 4.123 4.340 -0.030 0.000 0.200 220 Q C 1.756 177.676 176.000 -0.133 0.000 0.974 220 Q CA 2.134 57.764 55.803 -0.287 0.000 0.840 220 Q CB -0.137 28.526 28.738 -0.125 0.000 0.898 220 Q HN 0.433 nan 8.270 nan 0.000 0.430 221 E N -0.146 119.992 120.200 -0.105 0.000 2.085 221 E HA -0.298 4.034 4.350 -0.030 0.000 0.194 221 E C 2.084 178.675 176.600 -0.016 0.000 0.994 221 E CA 1.294 57.673 56.400 -0.036 0.000 0.801 221 E CB -0.178 29.508 29.700 -0.023 0.000 0.743 221 E HN 0.362 nan 8.360 nan 0.000 0.453 222 R N -0.606 119.858 120.500 -0.061 0.000 2.073 222 R HA -0.151 4.171 4.340 -0.030 0.000 0.234 222 R C 2.232 178.631 176.300 0.165 0.000 1.134 222 R CA 1.694 57.793 56.100 -0.001 0.000 0.952 222 R CB -0.325 29.961 30.300 -0.024 0.000 0.850 222 R HN 0.170 nan 8.270 nan 0.000 0.433 223 F N 1.838 121.784 119.950 -0.005 0.000 2.126 223 F HA -0.184 4.326 4.527 -0.030 0.000 0.299 223 F C 2.055 177.876 175.800 0.034 0.000 1.096 223 F CA 1.149 59.152 58.000 0.005 0.000 1.255 223 F CB -0.983 38.014 39.000 -0.004 0.000 0.997 223 F HN 0.112 nan 8.300 nan 0.000 0.479 224 D N 0.190 120.725 120.400 0.225 0.000 2.144 224 D HA -0.130 4.491 4.640 -0.030 0.000 0.199 224 D C 2.564 178.982 176.300 0.196 0.000 0.984 224 D CA 0.845 54.947 54.000 0.170 0.000 0.834 224 D CB -0.515 40.352 40.800 0.111 0.000 0.955 224 D HN 0.229 nan 8.370 nan 0.000 0.465 225 L N 0.283 121.606 121.223 0.168 0.000 2.046 225 L HA -0.136 4.185 4.340 -0.030 0.000 0.208 225 L C 2.514 179.577 176.870 0.322 0.000 1.077 225 L CA 0.608 55.587 54.840 0.232 0.000 0.747 225 L CB -0.392 41.692 42.059 0.042 0.000 0.896 225 L HN -0.050 nan 8.230 nan 0.000 0.432 226 V N -0.161 119.885 119.914 0.220 0.000 2.358 226 V HA -0.273 3.829 4.120 -0.030 0.000 0.246 226 V C 2.660 178.864 176.094 0.182 0.000 1.047 226 V CA 1.784 64.209 62.300 0.209 0.000 1.035 226 V CB -0.675 31.231 31.823 0.140 0.000 0.658 226 V HN 0.448 nan 8.190 nan 0.000 0.452 227 R N -0.949 119.648 120.500 0.163 0.000 2.091 227 R HA -0.237 4.085 4.340 -0.030 0.000 0.238 227 R C 2.363 178.745 176.300 0.138 0.000 1.136 227 R CA 2.045 58.217 56.100 0.120 0.000 0.959 227 R CB -0.461 29.905 30.300 0.111 0.000 0.856 227 R HN 0.589 nan 8.270 nan 0.000 0.437 228 Y N 0.596 120.958 120.300 0.104 0.000 2.181 228 Y HA -0.186 4.356 4.550 -0.013 0.000 0.288 228 Y C 2.096 178.047 175.900 0.085 0.000 1.146 228 Y CA 1.577 59.734 58.100 0.094 0.000 1.164 228 Y CB -0.386 38.149 38.460 0.125 0.000 0.982 228 Y HN 0.207 nan 8.280 nan 0.000 0.515 229 A N -0.736 122.204 122.820 0.200 0.000 1.877 229 A HA -0.163 4.139 4.320 -0.030 0.000 0.216 229 A C 2.355 179.925 177.584 -0.023 0.000 1.186 229 A CA 2.070 54.168 52.037 0.102 0.000 0.620 229 A CB -1.335 17.811 19.000 0.244 0.000 0.822 229 A HN 0.314 nan 8.150 nan 0.000 0.443 230 V N 0.669 120.586 119.914 0.004 0.000 2.295 230 V HA -0.248 3.854 4.120 -0.030 0.000 0.246 230 V C 2.174 178.216 176.094 -0.086 0.000 1.049 230 V CA 2.375 64.656 62.300 -0.031 0.000 1.024 230 V CB -0.832 30.986 31.823 -0.009 0.000 0.648 230 V HN 0.497 nan 8.190 nan 0.000 0.447 231 D N -0.341 119.989 120.400 -0.116 0.000 2.178 231 D HA -0.112 4.509 4.640 -0.030 0.000 0.201 231 D C 2.238 178.408 176.300 -0.216 0.000 0.980 231 D CA 1.772 55.682 54.000 -0.150 0.000 0.842 231 D CB -0.173 40.535 40.800 -0.153 0.000 0.948 231 D HN 0.435 nan 8.370 nan 0.000 0.472 232 T N 0.207 114.568 114.554 -0.322 0.000 2.983 232 T HA 0.120 4.452 4.350 -0.030 0.000 0.250 232 T C 2.181 176.763 174.700 -0.197 0.000 1.037 232 T CA 0.099 62.001 62.100 -0.330 0.000 1.142 232 T CB 0.094 68.638 68.868 -0.540 0.000 0.876 232 T HN 0.062 nan 8.240 nan 0.000 0.455 233 L N 1.750 122.875 121.223 -0.164 0.000 2.156 233 L HA -0.034 4.287 4.340 -0.030 0.000 0.208 233 L C 2.854 179.665 176.870 -0.098 0.000 1.095 233 L CA 1.297 56.065 54.840 -0.120 0.000 0.770 233 L CB -1.003 40.998 42.059 -0.097 0.000 0.914 233 L HN 0.414 nan 8.230 nan 0.000 0.439 234 T N -3.517 110.979 114.554 -0.097 0.000 3.113 234 T HA -0.066 4.266 4.350 -0.030 0.000 0.263 234 T C 1.857 176.511 174.700 -0.077 0.000 1.143 234 T CA 0.179 62.230 62.100 -0.083 0.000 1.090 234 T CB -0.216 68.604 68.868 -0.079 0.000 0.922 234 T HN 0.161 nan 8.240 nan 0.000 0.521 235 R N 1.675 122.125 120.500 -0.084 0.000 2.241 235 R HA 0.055 4.377 4.340 -0.030 0.000 0.224 235 R C 0.532 176.795 176.300 -0.063 0.000 1.101 235 R CA 0.554 56.611 56.100 -0.072 0.000 0.995 235 R CB -0.829 29.424 30.300 -0.077 0.000 0.870 235 R HN 0.507 nan 8.270 nan 0.000 0.463 236 D N 1.907 122.268 120.400 -0.065 0.000 2.352 236 D HA 0.043 4.665 4.640 -0.030 0.000 0.245 236 D C -1.413 174.855 176.300 -0.053 0.000 1.224 236 D CA -2.311 51.656 54.000 -0.055 0.000 0.879 236 D CB 1.308 42.075 40.800 -0.055 0.000 1.057 236 D HN -0.042 nan 8.370 nan 0.000 0.491 237 P HA -0.097 nan 4.420 nan 0.000 0.220 237 P C 0.668 177.940 177.300 -0.047 0.000 1.148 237 P CA 0.665 63.737 63.100 -0.047 0.000 0.803 237 P CB 0.216 31.890 31.700 -0.042 0.000 0.782 238 A N -0.737 122.058 122.820 -0.042 0.000 2.307 238 A HA 0.470 4.772 4.320 -0.030 0.000 0.218 238 A C 1.228 178.796 177.584 -0.027 0.000 1.228 238 A CA 0.043 52.059 52.037 -0.036 0.000 0.857 238 A CB -0.635 18.343 19.000 -0.036 0.000 0.897 238 A HN 0.231 nan 8.150 nan 0.000 0.495 239 A N 0.548 123.348 122.820 -0.034 0.000 2.309 239 A HA 0.632 4.934 4.320 -0.030 0.000 0.290 239 A C 0.425 177.984 177.584 -0.041 0.000 1.206 239 A CA 0.237 52.258 52.037 -0.026 0.000 0.850 239 A CB 0.016 18.994 19.000 -0.037 0.000 1.118 239 A HN 1.052 nan 8.150 nan 0.000 0.523 240 A N 3.224 126.038 122.820 -0.009 0.000 2.260 240 A HA 0.570 4.871 4.320 -0.030 0.000 0.312 240 A C -0.328 177.193 177.584 -0.104 0.000 1.321 240 A CA -0.328 51.670 52.037 -0.064 0.000 0.928 240 A CB 0.131 19.172 19.000 0.068 0.000 1.158 240 A HN 0.868 nan 8.150 nan 0.000 0.542 241 V N 3.707 123.454 119.914 -0.279 0.000 2.398 241 V HA 0.375 4.477 4.120 -0.030 0.000 0.286 241 V C -1.143 174.729 176.094 -0.369 0.000 1.026 241 V CA -0.286 61.905 62.300 -0.182 0.000 0.868 241 V CB 0.747 32.507 31.823 -0.105 0.000 0.982 241 V HN 0.737 nan 8.190 nan 0.000 0.443 242 Y N 3.002 123.323 120.300 0.035 0.000 2.326 242 Y HA 0.513 5.052 4.550 -0.019 0.000 0.331 242 Y C 0.082 176.031 175.900 0.082 0.000 0.962 242 Y CA -0.931 57.207 58.100 0.063 0.000 1.167 242 Y CB 1.819 40.303 38.460 0.040 0.000 1.148 242 Y HN 0.380 nan 8.280 nan 0.000 0.463 243 V N 2.982 123.026 119.914 0.217 0.000 2.555 243 V HA -0.006 4.096 4.120 -0.030 0.000 0.286 243 V C 0.188 176.402 176.094 0.200 0.000 1.044 243 V CA -0.474 61.926 62.300 0.168 0.000 1.026 243 V CB 0.884 32.771 31.823 0.106 0.000 0.981 243 V HN 0.710 nan 8.190 nan 0.000 0.480 244 D N 3.693 124.179 120.400 0.142 0.000 2.424 244 D HA 0.405 5.027 4.640 -0.030 0.000 0.244 244 D C 0.474 176.818 176.300 0.073 0.000 1.134 244 D CA 0.547 54.623 54.000 0.128 0.000 0.881 244 D CB 1.203 42.059 40.800 0.093 0.000 1.191 244 D HN 0.708 nan 8.370 nan 0.000 0.445 245 A N 2.974 125.857 122.820 0.105 0.000 2.609 245 A HA 0.628 4.930 4.320 -0.030 0.000 0.286 245 A C 1.056 178.637 177.584 -0.005 0.000 1.138 245 A CA 0.457 52.501 52.037 0.013 0.000 0.960 245 A CB -0.309 18.717 19.000 0.044 0.000 1.208 245 A HN 0.952 nan 8.150 nan 0.000 0.541 246 G N 0.530 109.312 108.800 -0.030 0.000 2.531 246 G HA2 -0.002 3.940 3.960 -0.030 0.000 0.274 246 G HA3 -0.002 3.940 3.960 -0.030 0.000 0.274 246 G C -0.101 174.916 174.900 0.194 0.000 1.159 246 G CA 0.844 45.916 45.100 -0.047 0.000 0.969 246 G HN 2.273 nan 8.290 nan 0.000 0.554 247 H N -2.836 116.382 119.070 0.246 0.000 2.948 247 H HA 0.704 5.242 4.556 -0.030 0.000 0.315 247 H C 1.132 176.112 175.328 -0.579 0.000 1.360 247 H CA 0.752 56.807 56.048 0.012 0.000 1.125 247 H CB 0.614 30.465 29.762 0.148 0.000 1.844 247 H HN 1.193 nan 8.280 nan 0.000 0.529 248 S N -0.596 114.700 115.700 -0.673 0.000 2.507 248 S HA -0.031 4.421 4.470 -0.030 0.000 0.235 248 S C 0.840 175.058 174.600 -0.636 0.000 0.988 248 S CA 0.748 58.195 58.200 -1.255 0.000 0.944 248 S CB -0.315 62.481 63.200 -0.673 0.000 0.762 248 S HN 0.636 nan 8.310 nan 0.000 0.526 249 R N -1.103 119.245 120.500 -0.254 0.000 2.662 249 R HA 0.251 4.573 4.340 -0.030 0.000 0.396 249 R C 0.075 176.478 176.300 0.171 0.000 1.096 249 R CA -0.330 55.699 56.100 -0.118 0.000 1.081 249 R CB 0.199 30.275 30.300 -0.372 0.000 1.382 249 R HN 0.447 nan 8.270 nan 0.000 0.580 250 W N 0.710 121.923 121.300 -0.145 0.000 4.410 250 W HA 0.334 4.978 4.660 -0.027 0.000 0.577 250 W C 0.022 176.482 176.519 -0.099 0.000 3.396 250 W CA -0.094 57.127 57.345 -0.207 0.000 1.176 250 W CB -0.517 28.597 29.460 -0.578 0.000 2.173 250 W HN -0.204 nan 8.180 nan 0.000 0.374 251 L N 2.490 123.806 121.223 0.155 0.000 2.466 251 L HA 0.180 4.502 4.340 -0.030 0.000 0.257 251 L C 1.099 178.060 176.870 0.151 0.000 1.189 251 L CA -0.301 54.586 54.840 0.078 0.000 0.813 251 L CB 0.454 42.473 42.059 -0.066 0.000 1.118 251 L HN 0.148 nan 8.230 nan 0.000 0.471 252 S N 0.496 116.263 115.700 0.112 0.000 2.600 252 S HA 0.240 4.692 4.470 -0.030 0.000 0.265 252 S C 1.013 175.669 174.600 0.092 0.000 1.325 252 S CA -0.164 58.119 58.200 0.138 0.000 1.002 252 S CB 1.424 64.661 63.200 0.061 0.000 0.921 252 S HN 0.696 nan 8.310 nan 0.000 0.554 253 A N 1.214 124.060 122.820 0.043 0.000 1.908 253 A HA -0.092 4.210 4.320 -0.030 0.000 0.218 253 A C 2.228 179.686 177.584 -0.211 0.000 1.181 253 A CA 1.410 53.291 52.037 -0.260 0.000 0.627 253 A CB -0.913 17.910 19.000 -0.294 0.000 0.818 253 A HN 0.893 nan 8.150 nan 0.000 0.445 254 E N -0.155 119.976 120.200 -0.116 0.000 2.051 254 E HA -0.160 4.172 4.350 -0.030 0.000 0.192 254 E C 2.388 178.923 176.600 -0.108 0.000 0.991 254 E CA 1.287 57.624 56.400 -0.106 0.000 0.799 254 E CB -0.514 29.149 29.700 -0.062 0.000 0.748 254 E HN 0.582 nan 8.360 nan 0.000 0.449 255 A N 0.972 123.745 122.820 -0.079 0.000 1.898 255 A HA -0.163 4.139 4.320 -0.030 0.000 0.216 255 A C 2.149 179.653 177.584 -0.133 0.000 1.181 255 A CA 1.743 53.734 52.037 -0.077 0.000 0.620 255 A CB -0.364 18.614 19.000 -0.036 0.000 0.819 255 A HN 0.180 nan 8.150 nan 0.000 0.442 256 M N 0.288 119.790 119.600 -0.163 0.000 2.132 256 M HA 0.077 4.539 4.480 -0.030 0.000 0.263 256 M C 2.134 178.256 176.300 -0.296 0.000 1.065 256 M CA 1.409 56.567 55.300 -0.237 0.000 1.122 256 M CB -0.893 31.566 32.600 -0.236 0.000 1.365 256 M HN 0.367 nan 8.290 nan 0.000 0.411 257 A N -0.194 122.445 122.820 -0.301 0.000 1.940 257 A HA -0.005 4.297 4.320 -0.030 0.000 0.219 257 A C 2.382 179.831 177.584 -0.226 0.000 1.176 257 A CA 2.159 54.019 52.037 -0.294 0.000 0.631 257 A CB -1.413 17.433 19.000 -0.257 0.000 0.814 257 A HN 0.625 nan 8.150 nan 0.000 0.446 258 A N -0.187 122.520 122.820 -0.188 0.000 1.902 258 A HA -0.183 4.119 4.320 -0.030 0.000 0.217 258 A C 2.267 179.722 177.584 -0.215 0.000 1.181 258 A CA 1.585 53.527 52.037 -0.157 0.000 0.623 258 A CB -0.460 18.474 19.000 -0.109 0.000 0.818 258 A HN 0.569 nan 8.150 nan 0.000 0.443 259 R N -0.670 119.654 120.500 -0.294 0.000 2.075 259 R HA 0.022 4.343 4.340 -0.030 0.000 0.232 259 R C 2.080 178.127 176.300 -0.422 0.000 1.126 259 R CA 1.262 57.063 56.100 -0.498 0.000 0.963 259 R CB -0.515 29.447 30.300 -0.564 0.000 0.858 259 R HN 0.497 nan 8.270 nan 0.000 0.435 260 L N 0.985 122.023 121.223 -0.308 0.000 2.046 260 L HA -0.209 4.113 4.340 -0.030 0.000 0.208 260 L C 1.938 178.705 176.870 -0.171 0.000 1.077 260 L CA 1.127 55.830 54.840 -0.228 0.000 0.747 260 L CB -0.503 41.410 42.059 -0.243 0.000 0.896 260 L HN 0.210 nan 8.230 nan 0.000 0.432 261 N N -0.208 118.391 118.700 -0.167 0.000 2.244 261 N HA -0.168 4.554 4.740 -0.030 0.000 0.183 261 N C 1.414 176.861 175.510 -0.105 0.000 1.016 261 N CA 1.167 54.147 53.050 -0.116 0.000 0.866 261 N CB -0.331 38.093 38.487 -0.104 0.000 0.980 261 N HN 0.303 nan 8.380 nan 0.000 0.430 262 D N 0.206 120.517 120.400 -0.148 0.000 2.178 262 D HA -0.098 4.524 4.640 -0.030 0.000 0.201 262 D C 1.742 177.990 176.300 -0.087 0.000 0.980 262 D CA 0.772 54.700 54.000 -0.119 0.000 0.842 262 D CB 0.042 40.716 40.800 -0.210 0.000 0.948 262 D HN 0.269 nan 8.370 nan 0.000 0.472 263 V N -3.528 116.314 119.914 -0.121 0.000 3.596 263 V HA 0.501 4.603 4.120 -0.030 0.000 0.289 263 V C 1.127 177.205 176.094 -0.026 0.000 1.336 263 V CA 0.408 62.674 62.300 -0.056 0.000 1.137 263 V CB -0.051 31.729 31.823 -0.071 0.000 0.966 263 V HN 0.172 nan 8.190 nan 0.000 0.428 264 G N 0.228 109.007 108.800 -0.036 0.000 2.212 264 G HA2 -0.234 3.708 3.960 -0.030 0.000 0.255 264 G HA3 -0.234 3.708 3.960 -0.030 0.000 0.255 264 G C 0.501 175.388 174.900 -0.022 0.000 1.062 264 G CA 0.502 45.588 45.100 -0.024 0.000 0.815 264 G HN 1.014 nan 8.290 nan 0.000 0.497 265 V N 0.314 120.212 119.914 -0.027 0.000 2.546 265 V HA -0.026 4.076 4.120 -0.030 0.000 0.254 265 V C 2.683 178.782 176.094 0.008 0.000 1.076 265 V CA 3.222 65.521 62.300 -0.002 0.000 1.087 265 V CB -0.520 31.304 31.823 0.002 0.000 0.674 265 V HN 1.039 nan 8.190 nan 0.000 0.470 266 G N -0.478 108.320 108.800 -0.004 0.000 2.448 266 G HA2 -0.310 3.632 3.960 -0.030 0.000 0.219 266 G HA3 -0.310 3.632 3.960 -0.030 0.000 0.219 266 G C 1.628 176.524 174.900 -0.007 0.000 1.127 266 G CA 0.831 45.932 45.100 0.002 0.000 0.766 266 G HN 0.560 nan 8.290 nan 0.000 0.552 267 R N 0.288 120.777 120.500 -0.018 0.000 2.200 267 R HA 0.438 4.760 4.340 -0.030 0.000 0.208 267 R C 1.486 177.757 176.300 -0.047 0.000 1.033 267 R CA 0.791 56.873 56.100 -0.031 0.000 1.000 267 R CB -0.128 30.153 30.300 -0.033 0.000 0.906 267 R HN 0.287 nan 8.270 nan 0.000 0.462 268 A N 0.067 122.858 122.820 -0.048 0.000 2.240 268 A HA 0.290 4.592 4.320 -0.030 0.000 0.292 268 A C 0.730 178.244 177.584 -0.117 0.000 1.121 268 A CA -0.473 51.511 52.037 -0.089 0.000 0.851 268 A CB 0.634 19.593 19.000 -0.069 0.000 1.167 268 A HN 0.287 nan 8.150 nan 0.000 0.503 269 R N -1.177 119.170 120.500 -0.254 0.000 2.090 269 R HA 0.249 4.571 4.340 -0.030 0.000 0.228 269 R C 0.957 177.163 176.300 -0.157 0.000 1.110 269 R CA 2.134 58.055 56.100 -0.300 0.000 0.973 269 R CB -0.372 29.567 30.300 -0.601 0.000 0.869 269 R HN 1.277 nan 8.270 nan 0.000 0.440 270 G N -2.248 106.458 108.800 -0.157 0.000 2.579 270 G HA2 0.178 4.120 3.960 -0.030 0.000 0.080 270 G HA3 0.178 4.120 3.960 -0.030 0.000 0.080 270 G C -1.199 173.898 174.900 0.328 0.000 1.040 270 G CA -0.253 44.952 45.100 0.175 0.000 1.118 270 G HN 0.301 nan 8.290 nan 0.000 0.485 271 F N 0.374 120.533 119.950 0.348 0.000 2.643 271 F HA 0.890 5.396 4.527 -0.034 0.000 0.314 271 F C -0.138 175.873 175.800 0.352 0.000 1.096 271 F CA -0.824 57.348 58.000 0.288 0.000 0.953 271 F CB 1.694 40.774 39.000 0.133 0.000 1.345 271 F HN 0.844 nan 8.300 nan 0.000 0.468 272 S N 1.527 117.450 115.700 0.372 0.000 2.532 272 S HA 0.898 5.350 4.470 -0.030 0.000 0.301 272 S C -1.263 173.513 174.600 0.293 0.000 1.083 272 S CA -0.731 57.597 58.200 0.213 0.000 1.025 272 S CB 1.772 65.043 63.200 0.119 0.000 1.056 272 S HN 0.817 nan 8.310 nan 0.000 0.494 273 L N 1.435 122.808 121.223 0.250 0.000 2.371 273 L HA 0.581 4.903 4.340 -0.030 0.000 0.262 273 L C 0.234 177.244 176.870 0.234 0.000 1.006 273 L CA -0.875 54.138 54.840 0.288 0.000 0.818 273 L CB 1.610 43.863 42.059 0.324 0.000 1.354 273 L HN 0.936 nan 8.230 nan 0.000 0.415 274 N N 0.008 118.877 118.700 0.281 0.000 2.800 274 N HA -0.162 4.559 4.740 -0.030 0.000 0.250 274 N C -0.516 175.078 175.510 0.140 0.000 1.078 274 N CA 0.538 53.732 53.050 0.239 0.000 0.804 274 N CB -0.731 37.852 38.487 0.160 0.000 1.135 274 N HN 0.279 nan 8.380 nan 0.000 0.565 275 V N 0.977 120.990 119.914 0.165 0.000 2.493 275 V HA 0.062 4.164 4.120 -0.030 0.000 0.292 275 V C 1.274 177.428 176.094 0.100 0.000 1.016 275 V CA 1.036 63.410 62.300 0.123 0.000 1.097 275 V CB 0.731 32.633 31.823 0.132 0.000 0.947 275 V HN 0.478 nan 8.190 nan 0.000 0.479 276 S N 2.485 118.185 115.700 -0.000 0.000 3.380 276 S HA -0.191 4.261 4.470 -0.030 0.000 0.300 276 S C 0.475 174.878 174.600 -0.329 0.000 1.255 276 S CA 1.356 59.484 58.200 -0.121 0.000 0.963 276 S CB -1.285 61.922 63.200 0.013 0.000 1.106 276 S HN 0.887 nan 8.310 nan 0.000 0.629 277 N N -0.846 117.643 118.700 -0.353 0.000 2.879 277 N HA 0.736 5.458 4.740 -0.030 0.000 0.329 277 N C -0.071 174.905 175.510 -0.889 0.000 1.337 277 N CA -0.509 52.238 53.050 -0.504 0.000 0.844 277 N CB 0.615 39.098 38.487 -0.006 0.000 1.236 277 N HN 0.103 nan 8.380 nan 0.000 0.601 278 F N -0.881 118.889 119.950 -0.300 0.000 2.899 278 F HA 0.347 4.857 4.527 -0.029 0.000 0.337 278 F C -0.413 175.175 175.800 -0.353 0.000 1.129 278 F CA -0.485 57.323 58.000 -0.320 0.000 1.128 278 F CB -0.032 38.753 39.000 -0.358 0.000 1.154 278 F HN 0.244 nan 8.300 nan 0.000 0.531 279 Y N 1.662 121.970 120.300 0.013 0.000 2.480 279 Y HA 0.243 4.774 4.550 -0.031 0.000 0.338 279 Y C 1.536 177.427 175.900 -0.014 0.000 1.220 279 Y CA -0.885 57.202 58.100 -0.022 0.000 1.430 279 Y CB 0.148 38.560 38.460 -0.081 0.000 1.311 279 Y HN 0.032 nan 8.280 nan 0.000 0.575 280 T N -1.745 112.897 114.554 0.147 0.000 2.937 280 T HA -0.032 4.300 4.350 -0.030 0.000 0.316 280 T C 1.210 175.944 174.700 0.058 0.000 1.079 280 T CA -0.090 62.051 62.100 0.069 0.000 1.131 280 T CB 0.654 69.558 68.868 0.059 0.000 1.000 280 T HN 0.778 nan 8.240 nan 0.000 0.549 281 T N 1.838 116.387 114.554 -0.008 0.000 2.720 281 T HA -0.134 4.198 4.350 -0.030 0.000 0.268 281 T C 1.555 176.286 174.700 0.051 0.000 1.037 281 T CA 1.693 63.766 62.100 -0.045 0.000 1.144 281 T CB -0.498 68.228 68.868 -0.237 0.000 0.864 281 T HN 0.705 nan 8.240 nan 0.000 0.444 282 D N 0.700 121.134 120.400 0.057 0.000 2.104 282 D HA -0.101 4.521 4.640 -0.030 0.000 0.194 282 D C 2.132 178.491 176.300 0.099 0.000 0.994 282 D CA 1.081 55.133 54.000 0.088 0.000 0.830 282 D CB -0.330 40.512 40.800 0.070 0.000 0.959 282 D HN 0.537 nan 8.370 nan 0.000 0.452 283 E N 0.262 120.514 120.200 0.087 0.000 2.077 283 E HA -0.179 4.153 4.350 -0.030 0.000 0.193 283 E C 1.614 178.275 176.600 0.102 0.000 0.989 283 E CA 0.914 57.360 56.400 0.077 0.000 0.800 283 E CB 0.258 29.991 29.700 0.054 0.000 0.746 283 E HN 0.078 nan 8.360 nan 0.000 0.452 284 E N 0.372 120.647 120.200 0.123 0.000 2.152 284 E HA -0.110 4.222 4.350 -0.030 0.000 0.192 284 E C 2.128 178.833 176.600 0.175 0.000 0.983 284 E CA 0.514 57.013 56.400 0.166 0.000 0.818 284 E CB -0.134 29.672 29.700 0.178 0.000 0.758 284 E HN 0.445 nan 8.360 nan 0.000 0.467 285 I N 0.706 121.396 120.570 0.201 0.000 2.179 285 I HA -0.189 3.963 4.170 -0.030 0.000 0.242 285 I C 2.380 178.598 176.117 0.168 0.000 1.088 285 I CA 1.380 62.833 61.300 0.254 0.000 1.357 285 I CB -0.464 37.705 38.000 0.282 0.000 1.051 285 I HN 0.130 nan 8.210 nan 0.000 0.409 286 G N -0.289 108.600 108.800 0.148 0.000 2.418 286 G HA2 -0.329 3.613 3.960 -0.030 0.000 0.217 286 G HA3 -0.329 3.613 3.960 -0.030 0.000 0.217 286 G C 1.629 176.599 174.900 0.116 0.000 1.158 286 G CA 0.661 45.836 45.100 0.124 0.000 0.771 286 G HN 0.335 nan 8.290 nan 0.000 0.545 287 Y N 1.959 122.250 120.300 -0.015 0.000 2.181 287 Y HA -0.002 4.531 4.550 -0.029 0.000 0.288 287 Y C 2.771 178.614 175.900 -0.095 0.000 1.146 287 Y CA 1.484 59.557 58.100 -0.045 0.000 1.164 287 Y CB -0.537 37.906 38.460 -0.029 0.000 0.982 287 Y HN 0.122 nan 8.280 nan 0.000 0.515 288 G N -0.229 108.462 108.800 -0.182 0.000 2.418 288 G HA2 -0.210 3.732 3.960 -0.030 0.000 0.217 288 G HA3 -0.210 3.732 3.960 -0.030 0.000 0.217 288 G C 1.523 176.270 174.900 -0.255 0.000 1.158 288 G CA 0.939 45.695 45.100 -0.573 0.000 0.771 288 G HN 0.339 nan 8.290 nan 0.000 0.545 289 E N 0.904 121.074 120.200 -0.049 0.000 2.106 289 E HA -0.020 4.311 4.350 -0.030 0.000 0.192 289 E C 2.883 179.475 176.600 -0.014 0.000 0.984 289 E CA 0.944 57.407 56.400 0.106 0.000 0.806 289 E CB -0.484 29.322 29.700 0.177 0.000 0.750 289 E HN 0.368 nan 8.360 nan 0.000 0.458 290 A N 1.225 123.998 122.820 -0.078 0.000 1.873 290 A HA -0.124 4.178 4.320 -0.030 0.000 0.215 290 A C 2.335 179.791 177.584 -0.213 0.000 1.186 290 A CA 1.019 52.980 52.037 -0.127 0.000 0.616 290 A CB -0.617 18.307 19.000 -0.127 0.000 0.823 290 A HN 0.163 nan 8.150 nan 0.000 0.442 291 I N -0.656 119.710 120.570 -0.341 0.000 2.226 291 I HA -0.219 3.933 4.170 -0.030 0.000 0.245 291 I C 2.838 178.799 176.117 -0.259 0.000 1.100 291 I CA 1.457 62.487 61.300 -0.450 0.000 1.374 291 I CB -0.263 37.219 38.000 -0.863 0.000 1.057 291 I HN 0.425 nan 8.210 nan 0.000 0.413 292 S N 0.918 116.588 115.700 -0.050 0.000 2.370 292 S HA -0.178 4.273 4.470 -0.030 0.000 0.226 292 S C 2.147 176.651 174.600 -0.161 0.000 1.033 292 S CA 1.792 59.977 58.200 -0.026 0.000 1.011 292 S CB -0.703 62.428 63.200 -0.115 0.000 0.852 292 S HN 0.568 nan 8.310 nan 0.000 0.457 293 G N 0.932 109.639 108.800 -0.155 0.000 2.432 293 G HA2 -0.068 3.873 3.960 -0.030 0.000 0.219 293 G HA3 -0.068 3.873 3.960 -0.030 0.000 0.219 293 G C 1.271 176.106 174.900 -0.108 0.000 1.135 293 G CA 0.783 45.808 45.100 -0.123 0.000 0.767 293 G HN 0.557 nan 8.290 nan 0.000 0.550 294 L N 1.057 122.201 121.223 -0.132 0.000 2.591 294 L HA 0.162 4.484 4.340 -0.030 0.000 0.228 294 L C 1.518 178.311 176.870 -0.128 0.000 1.133 294 L CA 0.932 55.695 54.840 -0.129 0.000 0.880 294 L CB 0.257 42.219 42.059 -0.161 0.000 1.033 294 L HN 0.290 nan 8.230 nan 0.000 0.450 295 T N -4.823 109.659 114.554 -0.120 0.000 3.415 295 T HA 0.190 4.522 4.350 -0.030 0.000 0.282 295 T C 0.532 175.203 174.700 -0.048 0.000 1.007 295 T CA -0.499 61.548 62.100 -0.089 0.000 0.958 295 T CB -0.169 68.639 68.868 -0.100 0.000 1.171 295 T HN 0.151 nan 8.240 nan 0.000 0.500 296 N N 1.344 120.011 118.700 -0.055 0.000 2.735 296 N HA -0.170 4.552 4.740 -0.030 0.000 0.248 296 N C 0.999 176.489 175.510 -0.034 0.000 1.083 296 N CA 1.607 54.636 53.050 -0.035 0.000 0.703 296 N CB -1.482 36.996 38.487 -0.016 0.000 1.005 296 N HN 1.442 nan 8.380 nan 0.000 0.550 297 G N -1.421 107.320 108.800 -0.098 0.000 2.182 297 G HA2 -0.253 3.689 3.960 -0.030 0.000 0.248 297 G HA3 -0.253 3.689 3.960 -0.030 0.000 0.248 297 G C 0.164 174.976 174.900 -0.146 0.000 1.042 297 G CA 0.903 45.885 45.100 -0.196 0.000 0.775 297 G HN 1.615 nan 8.290 nan 0.000 0.501 298 S N -0.629 115.062 115.700 -0.015 0.000 2.576 298 S HA 0.527 4.979 4.470 -0.030 0.000 0.272 298 S C 0.342 174.996 174.600 0.089 0.000 1.352 298 S CA 0.143 58.432 58.200 0.148 0.000 1.021 298 S CB 1.050 64.416 63.200 0.277 0.000 0.887 298 S HN 0.524 nan 8.310 nan 0.000 0.542 299 H N 0.238 119.404 119.070 0.160 0.000 2.544 299 H HA 0.684 5.221 4.556 -0.031 0.000 0.342 299 H C -0.464 174.826 175.328 -0.063 0.000 1.185 299 H CA -0.265 55.834 56.048 0.085 0.000 1.264 299 H CB 1.000 30.802 29.762 0.066 0.000 1.607 299 H HN 0.805 nan 8.280 nan 0.000 0.550 300 Y N -1.760 118.462 120.300 -0.130 0.000 2.655 300 Y HA 0.628 5.159 4.550 -0.032 0.000 0.336 300 Y C -1.434 174.321 175.900 -0.241 0.000 1.154 300 Y CA -1.496 56.343 58.100 -0.434 0.000 1.055 300 Y CB 0.515 38.243 38.460 -1.220 0.000 1.295 300 Y HN 0.484 nan 8.280 nan 0.000 0.465 301 V N -0.091 119.714 119.914 -0.181 0.000 2.864 301 V HA 0.762 4.864 4.120 -0.030 0.000 0.314 301 V C -0.865 175.289 176.094 0.099 0.000 1.073 301 V CA -1.196 60.997 62.300 -0.179 0.000 0.956 301 V CB 1.831 33.364 31.823 -0.483 0.000 1.023 301 V HN 0.832 nan 8.190 nan 0.000 0.435 302 I N 2.040 122.718 120.570 0.181 0.000 2.433 302 I HA 0.413 4.565 4.170 -0.030 0.000 0.292 302 I C -0.738 175.465 176.117 0.144 0.000 1.001 302 I CA -0.382 61.045 61.300 0.213 0.000 1.119 302 I CB 1.873 40.038 38.000 0.274 0.000 1.289 302 I HN 0.683 nan 8.210 nan 0.000 0.438 303 D N 4.377 124.839 120.400 0.103 0.000 2.338 303 D HA 0.078 4.699 4.640 -0.030 0.000 0.255 303 D C 0.831 177.145 176.300 0.023 0.000 1.237 303 D CA 0.039 54.081 54.000 0.071 0.000 0.883 303 D CB 0.953 41.778 40.800 0.042 0.000 1.087 303 D HN 0.645 nan 8.370 nan 0.000 0.485 304 T N -0.512 114.082 114.554 0.067 0.000 3.176 304 T HA 0.030 4.362 4.350 -0.030 0.000 0.263 304 T C 1.653 176.222 174.700 -0.218 0.000 1.021 304 T CA 0.143 62.240 62.100 -0.005 0.000 0.905 304 T CB -0.165 68.752 68.868 0.082 0.000 1.057 304 T HN 0.218 nan 8.240 nan 0.000 0.558 305 S N 2.535 117.939 115.700 -0.494 0.000 2.383 305 S HA -0.099 4.353 4.470 -0.030 0.000 0.229 305 S C 1.636 175.754 174.600 -0.804 0.000 1.030 305 S CA 0.427 57.921 58.200 -1.176 0.000 1.002 305 S CB -0.353 62.435 63.200 -0.686 0.000 0.829 305 S HN 0.617 nan 8.310 nan 0.000 0.467 306 R N 1.064 121.292 120.500 -0.453 0.000 2.615 306 R HA 0.234 4.556 4.340 -0.030 0.000 0.448 306 R C -0.045 176.206 176.300 -0.082 0.000 1.009 306 R CA 0.245 56.188 56.100 -0.263 0.000 1.111 306 R CB 0.209 30.354 30.300 -0.259 0.000 1.461 306 R HN 0.574 nan 8.270 nan 0.000 0.587 307 N N -0.580 118.053 118.700 -0.113 0.000 2.204 307 N HA 0.006 4.728 4.740 -0.030 0.000 0.219 307 N C 1.131 176.626 175.510 -0.024 0.000 1.151 307 N CA 0.115 53.141 53.050 -0.040 0.000 0.867 307 N CB 0.500 38.951 38.487 -0.059 0.000 1.043 307 N HN 0.141 nan 8.380 nan 0.000 0.516 308 G N 0.207 108.992 108.800 -0.025 0.000 2.448 308 G HA2 -0.066 3.876 3.960 -0.030 0.000 0.219 308 G HA3 -0.066 3.876 3.960 -0.030 0.000 0.219 308 G C 1.032 175.928 174.900 -0.007 0.000 1.127 308 G CA 0.863 45.959 45.100 -0.007 0.000 0.766 308 G HN 0.541 nan 8.290 nan 0.000 0.552 309 A N -0.538 122.274 122.820 -0.013 0.000 2.535 309 A HA 0.618 4.919 4.320 -0.030 0.000 0.273 309 A C 1.314 178.881 177.584 -0.029 0.000 1.267 309 A CA 0.946 52.969 52.037 -0.023 0.000 0.940 309 A CB -0.357 18.620 19.000 -0.038 0.000 1.101 309 A HN 1.674 nan 8.150 nan 0.000 0.521 310 G N 0.537 109.328 108.800 -0.014 0.000 2.752 310 G HA2 -0.162 3.780 3.960 -0.030 0.000 0.234 310 G HA3 -0.162 3.780 3.960 -0.030 0.000 0.234 310 G C -2.872 171.987 174.900 -0.069 0.000 1.367 310 G CA -0.259 44.830 45.100 -0.019 0.000 0.879 310 G HN 0.431 nan 8.290 nan 0.000 0.563 311 P HA 0.557 nan 4.420 nan 0.000 0.282 311 P C 0.213 177.372 177.300 -0.236 0.000 1.259 311 P CA 0.433 63.375 63.100 -0.263 0.000 0.826 311 P CB 1.132 32.593 31.700 -0.399 0.000 1.064 312 A N 3.160 125.778 122.820 -0.336 0.000 2.448 312 A HA 0.362 4.663 4.320 -0.030 0.000 0.239 312 A C -1.951 175.527 177.584 -0.177 0.000 1.080 312 A CA -0.920 50.957 52.037 -0.267 0.000 0.779 312 A CB -1.839 16.955 19.000 -0.345 0.000 1.026 312 A HN 0.438 nan 8.150 nan 0.000 0.499 313 P HA 0.062 nan 4.420 nan 0.000 0.265 313 P C -0.586 176.670 177.300 -0.074 0.000 1.187 313 P CA 0.185 63.235 63.100 -0.084 0.000 0.766 313 P CB 0.265 31.919 31.700 -0.078 0.000 0.820 314 D N 1.360 121.742 120.400 -0.030 0.000 2.434 314 D HA 0.357 4.979 4.640 -0.030 0.000 0.252 314 D C -0.632 175.654 176.300 -0.024 0.000 1.185 314 D CA 0.710 54.708 54.000 -0.003 0.000 0.886 314 D CB 0.005 40.823 40.800 0.030 0.000 1.148 314 D HN 0.406 nan 8.370 nan 0.000 0.483 315 A N 3.787 126.587 122.820 -0.033 0.000 2.597 315 A HA 0.554 4.856 4.320 -0.030 0.000 0.292 315 A C -2.808 174.745 177.584 -0.052 0.000 1.057 315 A CA -1.333 50.674 52.037 -0.051 0.000 0.674 315 A CB 0.937 19.881 19.000 -0.092 0.000 1.278 315 A HN 0.432 nan 8.150 nan 0.000 0.416 316 P HA 0.445 nan 4.420 nan 0.000 0.268 316 P C 0.391 177.580 177.300 -0.185 0.000 1.205 316 P CA 0.301 63.385 63.100 -0.027 0.000 0.771 316 P CB 0.219 31.918 31.700 -0.002 0.000 0.858 317 L N -0.644 120.371 121.223 -0.348 0.000 4.429 317 L HA -0.306 4.016 4.340 -0.030 0.000 0.422 317 L C 1.438 177.752 176.870 -0.927 0.000 1.149 317 L CA 0.757 55.028 54.840 -0.949 0.000 0.972 317 L CB -1.831 39.866 42.059 -0.604 0.000 2.059 317 L HN 0.524 nan 8.230 nan 0.000 0.870 318 N N 1.072 119.417 118.700 -0.592 0.000 2.520 318 N HA -0.180 4.542 4.740 -0.030 0.000 0.185 318 N C 1.399 176.646 175.510 -0.437 0.000 1.068 318 N CA 1.800 54.592 53.050 -0.429 0.000 0.911 318 N CB -0.376 37.966 38.487 -0.242 0.000 0.961 318 N HN 0.861 nan 8.380 nan 0.000 0.446 319 W N -1.105 120.123 121.300 -0.121 0.000 3.256 319 W HA 0.373 5.016 4.660 -0.028 0.000 0.269 319 W C -0.383 176.165 176.519 0.049 0.000 1.310 319 W CA -0.900 56.472 57.345 0.045 0.000 1.673 319 W CB -0.983 28.547 29.460 0.116 0.000 1.115 319 W HN 0.001 nan 8.180 nan 0.000 0.686 320 c N 5.017 123.267 118.600 -0.583 0.000 2.176 320 c HA 0.234 4.786 4.570 -0.030 0.000 0.329 320 c C 0.743 174.610 174.090 -0.372 0.000 1.113 320 c CA -0.569 55.464 56.329 -0.494 0.000 1.562 320 c CB -1.923 40.002 42.510 -0.975 0.000 2.040 320 c HN 0.283 nan 8.230 nan 0.000 0.460 321 N N 3.864 122.425 118.700 -0.231 0.000 2.699 321 N HA -0.134 4.587 4.740 -0.030 0.000 0.256 321 N C -2.282 172.964 175.510 -0.440 0.000 0.993 321 N CA 0.744 53.578 53.050 -0.360 0.000 0.759 321 N CB -0.818 37.443 38.487 -0.376 0.000 0.906 321 N HN 0.619 nan 8.380 nan 0.000 0.541 322 P HA 0.080 nan 4.420 nan 0.000 0.271 322 P C 0.296 177.330 177.300 -0.444 0.000 1.218 322 P CA -0.083 62.709 63.100 -0.514 0.000 0.780 322 P CB 0.761 32.012 31.700 -0.748 0.000 0.901 323 S N 0.185 115.679 115.700 -0.343 0.000 2.669 323 S HA 0.541 4.993 4.470 -0.030 0.000 0.270 323 S C 1.190 175.650 174.600 -0.233 0.000 1.225 323 S CA 0.137 58.180 58.200 -0.262 0.000 0.991 323 S CB 0.336 63.421 63.200 -0.192 0.000 0.987 323 S HN 0.909 nan 8.310 nan 0.000 0.552 324 G N 0.361 109.064 108.800 -0.161 0.000 2.168 324 G HA2 -0.207 3.734 3.960 -0.030 0.000 0.263 324 G HA3 -0.207 3.734 3.960 -0.030 0.000 0.263 324 G C 0.124 174.948 174.900 -0.128 0.000 0.977 324 G CA 0.127 45.152 45.100 -0.124 0.000 0.659 324 G HN 0.706 nan 8.290 nan 0.000 0.533 325 R N 0.174 120.582 120.500 -0.153 0.000 2.549 325 R HA 0.840 5.162 4.340 -0.030 0.000 0.267 325 R C 0.320 176.593 176.300 -0.046 0.000 1.045 325 R CA 0.211 56.246 56.100 -0.109 0.000 1.115 325 R CB 1.161 31.393 30.300 -0.112 0.000 1.121 325 R HN 0.834 nan 8.270 nan 0.000 0.543 326 A N 1.596 124.402 122.820 -0.022 0.000 2.401 326 A HA 0.541 4.843 4.320 -0.030 0.000 0.310 326 A C -0.318 177.238 177.584 -0.047 0.000 1.075 326 A CA -0.831 51.193 52.037 -0.023 0.000 0.746 326 A CB 0.934 19.923 19.000 -0.017 0.000 1.277 326 A HN 0.584 nan 8.150 nan 0.000 0.425 327 L N 1.689 122.875 121.223 -0.062 0.000 2.543 327 L HA 0.253 4.575 4.340 -0.030 0.000 0.285 327 L C 1.266 178.120 176.870 -0.028 0.000 1.236 327 L CA 0.412 55.178 54.840 -0.124 0.000 0.871 327 L CB 0.008 42.064 42.059 -0.005 0.000 1.121 327 L HN 0.890 nan 8.230 nan 0.000 0.501 328 G N 1.300 110.069 108.800 -0.052 0.000 2.671 328 G HA2 0.615 4.557 3.960 -0.030 0.000 0.275 328 G HA3 0.615 4.557 3.960 -0.030 0.000 0.275 328 G C -0.509 174.547 174.900 0.260 0.000 1.368 328 G CA -0.381 44.753 45.100 0.056 0.000 1.044 328 G HN 0.863 nan 8.290 nan 0.000 0.543 329 A N 0.491 123.430 122.820 0.198 0.000 2.567 329 A HA 0.446 4.748 4.320 -0.030 0.000 0.240 329 A C -2.010 175.822 177.584 0.413 0.000 1.053 329 A CA -0.351 51.838 52.037 0.254 0.000 0.755 329 A CB -0.496 18.612 19.000 0.181 0.000 0.978 329 A HN 0.364 nan 8.150 nan 0.000 0.507 330 P HA 0.162 nan 4.420 nan 0.000 0.268 330 P C -2.432 174.847 177.300 -0.034 0.000 1.208 330 P CA -0.714 62.356 63.100 -0.049 0.000 0.777 330 P CB -0.235 31.416 31.700 -0.082 0.000 0.875 331 P HA 0.073 nan 4.420 nan 0.000 0.262 331 P C -0.313 177.054 177.300 0.110 0.000 1.182 331 P CA 0.845 63.895 63.100 -0.084 0.000 0.761 331 P CB 0.286 31.842 31.700 -0.239 0.000 0.795 332 T N 0.320 114.971 114.554 0.160 0.000 2.830 332 T HA 0.363 4.694 4.350 -0.030 0.000 0.322 332 T C 0.676 175.408 174.700 0.054 0.000 1.501 332 T CA -0.230 61.953 62.100 0.137 0.000 1.036 332 T CB 0.609 69.506 68.868 0.048 0.000 1.379 332 T HN 0.350 nan 8.240 nan 0.000 0.493 333 T N 0.292 114.861 114.554 0.026 0.000 3.107 333 T HA 0.416 4.748 4.350 -0.030 0.000 0.249 333 T C 1.008 175.614 174.700 -0.157 0.000 1.096 333 T CA 0.389 62.448 62.100 -0.069 0.000 1.012 333 T CB -0.011 68.837 68.868 -0.035 0.000 0.977 333 T HN 0.813 nan 8.240 nan 0.000 0.527 334 A N 2.840 125.569 122.820 -0.151 0.000 2.990 334 A HA 0.525 4.827 4.320 -0.030 0.000 0.282 334 A C 0.942 178.390 177.584 -0.226 0.000 1.688 334 A CA -0.545 51.411 52.037 -0.134 0.000 1.391 334 A CB -1.022 17.944 19.000 -0.057 0.000 1.112 334 A HN 0.610 nan 8.150 nan 0.000 0.588 335 T N -2.379 111.990 114.554 -0.308 0.000 2.923 335 T HA 0.640 4.972 4.350 -0.030 0.000 0.281 335 T C 0.665 175.337 174.700 -0.046 0.000 0.995 335 T CA -0.080 61.789 62.100 -0.386 0.000 0.985 335 T CB 1.807 70.389 68.868 -0.475 0.000 1.114 335 T HN 0.752 nan 8.240 nan 0.000 0.548 336 A N -0.131 122.767 122.820 0.130 0.000 2.465 336 A HA 0.641 4.943 4.320 -0.030 0.000 0.255 336 A C 0.949 178.618 177.584 0.141 0.000 1.274 336 A CA -0.152 51.969 52.037 0.140 0.000 0.920 336 A CB -0.520 18.593 19.000 0.189 0.000 1.033 336 A HN 1.162 nan 8.150 nan 0.000 0.516 337 G N -1.894 106.982 108.800 0.128 0.000 2.415 337 G HA2 0.496 4.438 3.960 -0.030 0.000 0.327 337 G HA3 0.496 4.438 3.960 -0.030 0.000 0.327 337 G C 0.847 175.767 174.900 0.034 0.000 1.182 337 G CA 0.186 45.378 45.100 0.154 0.000 0.924 337 G HN 0.420 nan 8.290 nan 0.000 0.470 338 A N 1.339 124.183 122.820 0.040 0.000 2.019 338 A HA -0.037 4.265 4.320 -0.030 0.000 0.219 338 A C 1.507 178.849 177.584 -0.404 0.000 1.164 338 A CA 1.619 53.567 52.037 -0.149 0.000 0.644 338 A CB -0.306 18.611 19.000 -0.138 0.000 0.805 338 A HN 0.734 nan 8.150 nan 0.000 0.449 339 H N -1.719 117.325 119.070 -0.044 0.000 2.674 339 H HA 0.538 5.075 4.556 -0.032 0.000 0.274 339 H C 0.427 175.430 175.328 -0.541 0.000 1.121 339 H CA 0.151 56.079 56.048 -0.200 0.000 1.132 339 H CB 0.381 30.030 29.762 -0.188 0.000 1.606 339 H HN 0.416 nan 8.280 nan 0.000 0.558 340 A N 0.876 123.350 122.820 -0.577 0.000 2.437 340 A HA 0.094 4.396 4.320 -0.030 0.000 0.303 340 A C 0.489 177.854 177.584 -0.365 0.000 1.324 340 A CA -0.426 51.115 52.037 -0.827 0.000 0.983 340 A CB 0.086 18.853 19.000 -0.388 0.000 1.142 340 A HN 0.250 nan 8.150 nan 0.000 0.541 341 D N 1.666 121.898 120.400 -0.280 0.000 2.178 341 D HA 0.157 4.779 4.640 -0.030 0.000 0.202 341 D C 0.842 177.057 176.300 -0.142 0.000 0.974 341 D CA 2.124 56.049 54.000 -0.125 0.000 0.841 341 D CB 0.183 40.982 40.800 -0.002 0.000 0.953 341 D HN 0.760 nan 8.370 nan 0.000 0.478 342 A N -0.881 121.818 122.820 -0.203 0.000 2.605 342 A HA 0.466 4.768 4.320 -0.030 0.000 0.294 342 A C -1.773 175.752 177.584 -0.098 0.000 1.062 342 A CA -0.793 51.138 52.037 -0.176 0.000 0.682 342 A CB 0.578 19.523 19.000 -0.091 0.000 1.278 342 A HN -0.086 nan 8.150 nan 0.000 0.410 343 Y N 0.726 121.012 120.300 -0.024 0.000 2.327 343 Y HA 0.663 5.195 4.550 -0.030 0.000 0.336 343 Y C 0.235 176.090 175.900 -0.075 0.000 1.035 343 Y CA -0.974 57.128 58.100 0.003 0.000 1.165 343 Y CB 0.650 39.156 38.460 0.077 0.000 1.181 343 Y HN 0.523 nan 8.280 nan 0.000 0.494 344 L N 1.700 122.977 121.223 0.091 0.000 2.301 344 L HA 0.492 4.814 4.340 -0.030 0.000 0.264 344 L C -1.134 175.908 176.870 0.286 0.000 1.016 344 L CA -1.013 53.801 54.840 -0.043 0.000 0.821 344 L CB 1.955 43.889 42.059 -0.210 0.000 1.346 344 L HN 0.501 nan 8.230 nan 0.000 0.429 345 W N 2.382 123.642 121.300 -0.067 0.000 2.288 345 W HA 0.458 5.099 4.660 -0.031 0.000 0.325 345 W C 0.551 177.095 176.519 0.041 0.000 1.019 345 W CA -0.775 56.575 57.345 0.009 0.000 1.403 345 W CB 0.309 29.793 29.460 0.041 0.000 1.226 345 W HN 0.389 nan 8.180 nan 0.000 0.391 346 I N 1.541 122.251 120.570 0.234 0.000 2.522 346 I HA -0.064 4.088 4.170 -0.030 0.000 0.240 346 I C 1.374 177.758 176.117 0.445 0.000 1.078 346 I CA 0.190 61.613 61.300 0.205 0.000 1.422 346 I CB -0.341 37.702 38.000 0.072 0.000 1.188 346 I HN -0.119 nan 8.210 nan 0.000 0.442 347 K N 2.603 123.228 120.400 0.375 0.000 2.485 347 K HA -0.004 4.298 4.320 -0.030 0.000 0.277 347 K C -0.341 176.376 176.600 0.197 0.000 0.990 347 K CA 0.500 56.961 56.287 0.290 0.000 0.994 347 K CB 0.370 32.897 32.500 0.045 0.000 0.906 347 K HN 0.075 nan 8.250 nan 0.000 0.488 348 R N 5.603 126.183 120.500 0.134 0.000 2.196 348 R HA 0.228 4.550 4.340 -0.030 0.000 0.340 348 R C -2.208 174.158 176.300 0.109 0.000 1.043 348 R CA -1.992 54.211 56.100 0.172 0.000 0.883 348 R CB 0.805 31.221 30.300 0.194 0.000 1.078 348 R HN 0.546 nan 8.270 nan 0.000 0.462 349 P HA -0.070 nan 4.420 nan 0.000 0.262 349 P C 0.762 178.131 177.300 0.115 0.000 1.182 349 P CA 1.057 64.158 63.100 0.001 0.000 0.761 349 P CB 0.757 32.396 31.700 -0.101 0.000 0.795 350 G N 2.276 111.079 108.800 0.004 0.000 2.254 350 G HA2 -0.198 3.744 3.960 -0.030 0.000 0.225 350 G HA3 -0.198 3.744 3.960 -0.030 0.000 0.225 350 G C -0.060 174.702 174.900 -0.230 0.000 1.003 350 G CA -0.440 44.519 45.100 -0.235 0.000 0.622 350 G HN 0.549 nan 8.290 nan 0.000 0.507 351 E N 1.643 121.851 120.200 0.013 0.000 2.259 351 E HA 0.453 4.785 4.350 -0.030 0.000 0.281 351 E C 0.397 177.028 176.600 0.052 0.000 1.037 351 E CA 0.154 56.577 56.400 0.040 0.000 0.854 351 E CB 1.374 31.106 29.700 0.053 0.000 1.051 351 E HN 0.209 nan 8.360 nan 0.000 0.409 352 S N 2.234 117.981 115.700 0.078 0.000 2.563 352 S HA -0.067 4.385 4.470 -0.030 0.000 0.284 352 S C 0.598 175.238 174.600 0.067 0.000 1.331 352 S CA -0.338 57.951 58.200 0.149 0.000 1.047 352 S CB 0.397 63.660 63.200 0.106 0.000 0.859 352 S HN 0.411 nan 8.310 nan 0.000 0.514 353 D N 2.188 122.627 120.400 0.065 0.000 2.348 353 D HA 0.263 4.885 4.640 -0.030 0.000 0.211 353 D C 0.953 177.300 176.300 0.078 0.000 0.998 353 D CA 1.028 55.078 54.000 0.082 0.000 0.873 353 D CB 0.210 41.086 40.800 0.126 0.000 0.925 353 D HN 0.739 nan 8.370 nan 0.000 0.524 354 G N -0.074 108.726 108.800 0.000 0.000 2.362 354 G HA2 -0.079 3.862 3.960 -0.030 0.000 0.288 354 G HA3 -0.079 3.862 3.960 -0.030 0.000 0.288 354 G C 0.783 175.595 174.900 -0.147 0.000 1.305 354 G CA 0.132 45.213 45.100 -0.033 0.000 0.910 354 G HN -0.042 nan 8.290 nan 0.000 0.518 355 T N -2.655 111.820 114.554 -0.131 0.000 2.867 355 T HA 0.006 4.338 4.350 -0.030 0.000 0.268 355 T C 1.768 176.296 174.700 -0.287 0.000 1.057 355 T CA 1.962 63.993 62.100 -0.115 0.000 1.136 355 T CB -0.645 68.254 68.868 0.051 0.000 0.874 355 T HN 2.041 nan 8.240 nan 0.000 0.466 356 c N 1.133 119.273 118.600 -0.766 0.000 4.358 356 c HA 0.010 4.562 4.570 -0.030 0.000 0.287 356 c C 1.976 175.869 174.090 -0.328 0.000 1.414 356 c CA 0.389 56.261 56.329 -0.762 0.000 1.949 356 c CB -2.503 39.699 42.510 -0.513 0.000 1.274 356 c HN 1.521 nan 8.230 nan 0.000 0.793 357 G N -0.576 108.150 108.800 -0.123 0.000 2.159 357 G HA2 -0.313 3.628 3.960 -0.030 0.000 0.256 357 G HA3 -0.313 3.628 3.960 -0.030 0.000 0.256 357 G C 0.452 175.325 174.900 -0.046 0.000 0.977 357 G CA 0.698 45.788 45.100 -0.018 0.000 0.652 357 G HN 0.721 nan 8.290 nan 0.000 0.531 358 R N -0.610 119.847 120.500 -0.071 0.000 2.566 358 R HA 0.416 4.737 4.340 -0.030 0.000 0.388 358 R C 1.580 177.856 176.300 -0.040 0.000 0.989 358 R CA 0.344 56.408 56.100 -0.060 0.000 1.164 358 R CB 0.662 30.912 30.300 -0.083 0.000 1.459 358 R HN 1.221 nan 8.270 nan 0.000 0.553 359 G N 2.025 110.808 108.800 -0.027 0.000 2.225 359 G HA2 -0.321 3.621 3.960 -0.030 0.000 0.267 359 G HA3 -0.321 3.621 3.960 -0.030 0.000 0.267 359 G C -0.099 174.788 174.900 -0.021 0.000 1.024 359 G CA 0.431 45.522 45.100 -0.014 0.000 0.784 359 G HN 0.391 nan 8.290 nan 0.000 0.507 360 E N 0.379 120.560 120.200 -0.031 0.000 2.369 360 E HA 0.379 4.711 4.350 -0.030 0.000 0.255 360 E C -1.998 174.592 176.600 -0.017 0.000 1.172 360 E CA -1.724 54.667 56.400 -0.016 0.000 0.932 360 E CB 0.532 30.241 29.700 0.014 0.000 1.040 360 E HN 0.184 nan 8.360 nan 0.000 0.454 361 P HA -0.103 nan 4.420 nan 0.000 0.267 361 P C -0.793 176.510 177.300 0.006 0.000 1.200 361 P CA 0.169 63.253 63.100 -0.027 0.000 0.772 361 P CB 0.370 32.025 31.700 -0.074 0.000 0.855 362 Q N 2.169 121.980 119.800 0.019 0.000 2.326 362 Q HA 0.094 4.416 4.340 -0.030 0.000 0.314 362 Q C -0.238 175.791 176.000 0.049 0.000 1.091 362 Q CA -0.311 55.519 55.803 0.046 0.000 0.974 362 Q CB 0.214 28.977 28.738 0.041 0.000 1.220 362 Q HN 0.564 nan 8.270 nan 0.000 0.398 363 A N 3.088 125.956 122.820 0.079 0.000 2.580 363 A HA 0.318 4.620 4.320 -0.030 0.000 0.244 363 A C 1.220 178.823 177.584 0.033 0.000 1.045 363 A CA 0.839 52.921 52.037 0.074 0.000 0.761 363 A CB -0.760 18.323 19.000 0.138 0.000 0.962 363 A HN 1.340 nan 8.150 nan 0.000 0.512 364 G N 1.563 110.356 108.800 -0.013 0.000 2.258 364 G HA2 -0.241 3.701 3.960 -0.030 0.000 0.233 364 G HA3 -0.241 3.701 3.960 -0.030 0.000 0.233 364 G C 0.521 175.432 174.900 0.017 0.000 1.006 364 G CA 0.478 45.552 45.100 -0.043 0.000 0.620 364 G HN 1.106 nan 8.290 nan 0.000 0.511 365 R N 0.481 121.000 120.500 0.031 0.000 2.442 365 R HA 0.550 4.872 4.340 -0.030 0.000 0.291 365 R C -0.089 176.250 176.300 0.064 0.000 1.069 365 R CA -0.594 55.537 56.100 0.051 0.000 1.022 365 R CB -0.163 30.148 30.300 0.018 0.000 0.976 365 R HN 0.175 nan 8.270 nan 0.000 0.443 366 F N 5.105 125.039 119.950 -0.027 0.000 2.456 366 F HA 0.297 4.805 4.527 -0.031 0.000 0.358 366 F C -0.667 175.086 175.800 -0.079 0.000 1.095 366 F CA -0.060 57.924 58.000 -0.027 0.000 1.216 366 F CB 0.768 39.767 39.000 -0.001 0.000 1.125 366 F HN 0.188 nan 8.300 nan 0.000 0.549 367 V N 6.736 126.180 119.914 -0.784 0.000 2.349 367 V HA 0.129 4.231 4.120 -0.030 0.000 0.284 367 V C 0.595 176.187 176.094 -0.836 0.000 1.014 367 V CA -0.374 61.501 62.300 -0.708 0.000 0.826 367 V CB 0.860 32.089 31.823 -0.990 0.000 1.009 367 V HN 0.965 nan 8.190 nan 0.000 0.431 368 S N 2.744 118.175 115.700 -0.449 0.000 2.370 368 S HA -0.256 4.196 4.470 -0.030 0.000 0.226 368 S C 1.903 176.405 174.600 -0.162 0.000 1.033 368 S CA 2.116 60.208 58.200 -0.180 0.000 1.011 368 S CB -0.111 63.138 63.200 0.082 0.000 0.852 368 S HN 0.870 nan 8.310 nan 0.000 0.457 369 Q N 0.188 119.878 119.800 -0.182 0.000 2.096 369 Q HA -0.151 4.171 4.340 -0.030 0.000 0.204 369 Q C 1.591 177.603 176.000 0.020 0.000 0.982 369 Q CA 1.727 57.477 55.803 -0.088 0.000 0.850 369 Q CB -0.435 28.243 28.738 -0.101 0.000 0.901 369 Q HN 0.578 nan 8.270 nan 0.000 0.422 370 Y N -0.510 119.673 120.300 -0.196 0.000 2.242 370 Y HA 0.022 4.553 4.550 -0.031 0.000 0.291 370 Y C 2.290 178.102 175.900 -0.147 0.000 1.137 370 Y CA 0.709 58.704 58.100 -0.175 0.000 1.181 370 Y CB -1.254 37.079 38.460 -0.212 0.000 0.989 370 Y HN 0.270 nan 8.280 nan 0.000 0.527 371 A N 0.228 123.029 122.820 -0.032 0.000 1.898 371 A HA -0.139 4.163 4.320 -0.030 0.000 0.216 371 A C 2.360 179.989 177.584 0.075 0.000 1.181 371 A CA 1.537 53.590 52.037 0.027 0.000 0.620 371 A CB -1.074 17.987 19.000 0.102 0.000 0.819 371 A HN 0.388 nan 8.150 nan 0.000 0.442 372 I N 0.094 120.702 120.570 0.064 0.000 2.208 372 I HA -0.272 3.880 4.170 -0.030 0.000 0.245 372 I C 1.908 178.077 176.117 0.086 0.000 1.097 372 I CA 1.575 62.921 61.300 0.076 0.000 1.363 372 I CB -0.447 37.580 38.000 0.044 0.000 1.051 372 I HN 0.256 nan 8.210 nan 0.000 0.413 373 D N 0.780 121.217 120.400 0.063 0.000 2.104 373 D HA -0.155 4.467 4.640 -0.030 0.000 0.194 373 D C 2.327 178.671 176.300 0.073 0.000 0.994 373 D CA 1.326 55.364 54.000 0.063 0.000 0.830 373 D CB -0.354 40.462 40.800 0.027 0.000 0.959 373 D HN 0.286 nan 8.370 nan 0.000 0.452 374 L N 0.552 121.799 121.223 0.039 0.000 2.046 374 L HA -0.146 4.176 4.340 -0.030 0.000 0.208 374 L C 2.500 179.395 176.870 0.042 0.000 1.077 374 L CA 1.191 56.038 54.840 0.013 0.000 0.747 374 L CB -0.338 41.704 42.059 -0.028 0.000 0.896 374 L HN -0.019 nan 8.230 nan 0.000 0.432 375 A N -0.751 122.119 122.820 0.082 0.000 1.873 375 A HA -0.276 4.025 4.320 -0.030 0.000 0.215 375 A C 2.118 179.763 177.584 0.102 0.000 1.186 375 A CA 1.738 53.838 52.037 0.106 0.000 0.616 375 A CB -0.826 18.254 19.000 0.133 0.000 0.823 375 A HN 0.504 nan 8.150 nan 0.000 0.442 376 H N 0.583 119.672 119.070 0.031 0.000 2.387 376 H HA -0.097 4.441 4.556 -0.030 0.000 0.299 376 H C 1.681 177.016 175.328 0.012 0.000 1.099 376 H CA 2.035 58.096 56.048 0.021 0.000 1.315 376 H CB -0.044 29.727 29.762 0.014 0.000 1.380 376 H HN 0.408 nan 8.280 nan 0.000 0.513 377 N N 0.037 118.758 118.700 0.034 0.000 2.396 377 N HA -0.030 4.692 4.740 -0.030 0.000 0.180 377 N C 1.349 176.829 175.510 -0.051 0.000 1.028 377 N CA 0.974 54.008 53.050 -0.026 0.000 0.893 377 N CB -0.221 38.271 38.487 0.008 0.000 0.967 377 N HN 0.501 nan 8.380 nan 0.000 0.440 378 A N -0.280 122.524 122.820 -0.026 0.000 2.251 378 A HA 0.448 4.750 4.320 -0.030 0.000 0.209 378 A C 1.459 179.026 177.584 -0.027 0.000 1.187 378 A CA 0.612 52.645 52.037 -0.008 0.000 0.823 378 A CB -0.325 18.698 19.000 0.038 0.000 0.846 378 A HN 0.271 nan 8.150 nan 0.000 0.486 379 G N -1.354 107.390 108.800 -0.093 0.000 2.141 379 G HA2 -0.236 3.706 3.960 -0.030 0.000 0.242 379 G HA3 -0.236 3.706 3.960 -0.030 0.000 0.242 379 G C 0.132 174.994 174.900 -0.063 0.000 0.982 379 G CA 0.467 45.501 45.100 -0.111 0.000 0.662 379 G HN 0.604 nan 8.290 nan 0.000 0.527 380 Q N 0.000 119.788 119.800 -0.020 0.000 2.315 380 Q HA 0.000 4.322 4.340 -0.030 0.000 0.214 380 Q CA 0.000 55.824 55.803 0.035 0.000 1.022 380 Q CB 0.000 28.780 28.738 0.070 0.000 1.108 380 Q HN 0.000 nan 8.270 nan 0.000 0.481