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 2z4q_1_B DATA FIRST_RESID 1 DATA SEQUENCE QVQLQQSGSE MARPGASVKL PcKASGDTFT SYWMHWVKQR HGHGPEWIGN DATA SEQUENCE IYPGSGGTNY AEKFKNKVTL TVDRSSRTVY MHLSRLTSED SAVYYcTRSG DATA SEQUENCE GPYFFDYWGQ GTSLTVSSAK TTAPSVYPLA PVCGDTTGSS VTLGcLVKGY DATA SEQUENCE FPEPVTLTWN SGSLSSGVHT FPAVLQSDLY TLSSSVTVTS STWPSQSITc DATA SEQUENCE NVAHPASSTK VDKKIEPR 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.946 176.000 -0.090 0.000 1.003 1 Q CA 0.000 55.812 55.803 0.015 0.000 1.022 1 Q CB 0.000 28.756 28.738 0.030 0.000 1.108 2 V N 1.135 120.862 119.914 -0.312 0.000 2.881 2 V HA 0.492 4.612 4.120 -0.000 0.000 0.303 2 V C -0.720 175.242 176.094 -0.220 0.000 1.070 2 V CA 0.516 62.599 62.300 -0.362 0.000 1.074 2 V CB 1.595 33.044 31.823 -0.623 0.000 1.012 2 V HN 0.654 nan 8.190 nan 0.000 0.482 3 Q N 5.516 125.238 119.800 -0.129 0.000 2.271 3 Q HA 0.498 4.838 4.340 -0.000 0.000 0.268 3 Q C -1.554 174.419 176.000 -0.045 0.000 1.021 3 Q CA -0.513 55.269 55.803 -0.035 0.000 0.802 3 Q CB 2.382 31.112 28.738 -0.012 0.000 1.282 3 Q HN 0.684 nan 8.270 nan 0.000 0.431 4 L N 2.363 123.582 121.223 -0.006 0.000 2.257 4 L HA 0.382 4.722 4.340 -0.000 0.000 0.290 4 L C -0.129 176.736 176.870 -0.009 0.000 1.044 4 L CA -0.395 54.429 54.840 -0.027 0.000 0.810 4 L CB 1.160 43.202 42.059 -0.027 0.000 1.193 4 L HN 0.508 nan 8.230 nan 0.000 0.425 5 Q N 4.040 123.823 119.800 -0.029 0.000 2.331 5 Q HA 0.337 4.677 4.340 -0.000 0.000 0.257 5 Q C -1.099 174.903 176.000 0.003 0.000 0.957 5 Q CA -0.378 55.419 55.803 -0.010 0.000 0.923 5 Q CB 1.260 29.984 28.738 -0.023 0.000 1.212 5 Q HN 0.586 nan 8.270 nan 0.000 0.443 6 Q N 1.265 121.081 119.800 0.026 0.000 2.413 6 Q HA 0.391 4.731 4.340 -0.000 0.000 0.276 6 Q C -0.931 175.099 176.000 0.050 0.000 1.099 6 Q CA -0.814 55.021 55.803 0.053 0.000 0.814 6 Q CB 2.294 31.068 28.738 0.061 0.000 1.379 6 Q HN 0.778 nan 8.270 nan 0.000 0.436 7 S N -0.128 115.611 115.700 0.064 0.000 2.549 7 S HA 0.178 4.648 4.470 -0.000 0.000 0.279 7 S C 1.161 175.778 174.600 0.029 0.000 1.321 7 S CA -0.245 57.979 58.200 0.041 0.000 1.054 7 S CB 1.152 64.379 63.200 0.045 0.000 0.899 7 S HN 0.893 nan 8.310 nan 0.000 0.497 8 G N 1.930 110.735 108.800 0.009 0.000 2.440 8 G HA2 0.095 4.055 3.960 -0.000 0.000 0.218 8 G HA3 0.095 4.055 3.960 -0.000 0.000 0.218 8 G C 0.532 175.425 174.900 -0.010 0.000 1.154 8 G CA 0.888 45.985 45.100 -0.004 0.000 0.767 8 G HN 1.317 nan 8.290 nan 0.000 0.552 9 S N -2.399 113.295 115.700 -0.011 0.000 2.643 9 S HA 0.664 5.134 4.470 -0.000 0.000 0.270 9 S C -1.350 173.241 174.600 -0.015 0.000 1.166 9 S CA -0.613 57.578 58.200 -0.015 0.000 0.815 9 S CB 2.824 66.002 63.200 -0.036 0.000 1.139 9 S HN 0.401 nan 8.310 nan 0.000 0.472 10 E N -0.174 120.017 120.200 -0.015 0.000 2.388 10 E HA 0.492 4.842 4.350 -0.000 0.000 0.282 10 E C -1.913 174.678 176.600 -0.015 0.000 1.026 10 E CA -0.580 55.807 56.400 -0.020 0.000 0.820 10 E CB 1.896 31.586 29.700 -0.017 0.000 1.226 10 E HN 0.844 nan 8.360 nan 0.000 0.432 11 M N 3.204 122.794 119.600 -0.016 0.000 2.465 11 M HA 0.853 5.333 4.480 -0.000 0.000 0.316 11 M C -1.839 174.468 176.300 0.012 0.000 1.121 11 M CA -0.451 54.854 55.300 0.008 0.000 0.934 11 M CB 1.733 34.343 32.600 0.018 0.000 1.692 11 M HN 0.622 nan 8.290 nan 0.000 0.444 12 A N 3.650 126.486 122.820 0.026 0.000 2.556 12 A HA 0.873 5.193 4.320 -0.000 0.000 0.294 12 A C -1.314 176.291 177.584 0.035 0.000 1.091 12 A CA -0.974 51.071 52.037 0.013 0.000 0.704 12 A CB 1.680 20.668 19.000 -0.020 0.000 1.300 12 A HN 0.807 nan 8.150 nan 0.000 0.406 13 R N 0.288 120.802 120.500 0.024 0.000 2.528 13 R HA 0.495 4.835 4.340 -0.000 0.000 0.271 13 R C -2.739 173.574 176.300 0.023 0.000 1.056 13 R CA -2.276 53.842 56.100 0.031 0.000 1.117 13 R CB -0.479 29.834 30.300 0.022 0.000 1.085 13 R HN 0.410 nan 8.270 nan 0.000 0.530 14 P HA 0.054 nan 4.420 nan 0.000 0.269 14 P C 0.691 177.998 177.300 0.012 0.000 1.209 14 P CA 0.749 63.862 63.100 0.022 0.000 0.776 14 P CB 0.494 32.208 31.700 0.022 0.000 0.876 15 G N 0.655 109.461 108.800 0.009 0.000 2.284 15 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.261 15 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.261 15 G C 0.613 175.514 174.900 0.001 0.000 0.997 15 G CA 0.343 45.446 45.100 0.005 0.000 0.621 15 G HN 0.849 nan 8.290 nan 0.000 0.534 16 A N -0.301 122.516 122.820 -0.004 0.000 2.336 16 A HA 0.918 5.238 4.320 -0.000 0.000 0.278 16 A C 0.850 178.413 177.584 -0.035 0.000 1.371 16 A CA 1.087 53.115 52.037 -0.015 0.000 0.842 16 A CB 0.607 19.596 19.000 -0.018 0.000 1.363 16 A HN 2.112 nan 8.150 nan 0.000 0.517 17 S N -2.241 113.417 115.700 -0.069 0.000 2.618 17 S HA 0.724 5.194 4.470 -0.000 0.000 0.277 17 S C -0.703 173.750 174.600 -0.244 0.000 1.138 17 S CA 0.040 58.145 58.200 -0.158 0.000 0.844 17 S CB 1.040 64.168 63.200 -0.120 0.000 1.127 17 S HN 2.122 nan 8.310 nan 0.000 0.474 18 V N -1.586 118.097 119.914 -0.384 0.000 3.130 18 V HA 0.846 4.966 4.120 -0.000 0.000 0.310 18 V C -1.065 174.740 176.094 -0.481 0.000 1.158 18 V CA -0.999 61.097 62.300 -0.341 0.000 1.029 18 V CB 1.813 33.495 31.823 -0.235 0.000 1.057 18 V HN 1.173 nan 8.190 nan 0.000 0.436 19 K N 2.318 122.533 120.400 -0.309 0.000 2.664 19 K HA 0.605 4.925 4.320 -0.000 0.000 0.234 19 K C -1.491 175.054 176.600 -0.092 0.000 0.980 19 K CA -0.564 55.582 56.287 -0.236 0.000 0.996 19 K CB 1.128 33.515 32.500 -0.189 0.000 1.190 19 K HN 0.836 nan 8.250 nan 0.000 0.479 20 L N 5.872 127.018 121.223 -0.128 0.000 2.305 20 L HA 0.502 4.842 4.340 -0.000 0.000 0.281 20 L C -1.974 175.020 176.870 0.207 0.000 1.085 20 L CA -1.875 52.970 54.840 0.007 0.000 0.813 20 L CB 0.843 42.870 42.059 -0.054 0.000 1.157 20 L HN 0.466 nan 8.230 nan 0.000 0.436 21 P HA 0.252 nan 4.420 nan 0.000 0.283 21 P C -1.341 176.103 177.300 0.241 0.000 1.271 21 P CA -0.668 62.570 63.100 0.230 0.000 0.841 21 P CB 2.339 34.173 31.700 0.223 0.000 1.122 22 c N 2.251 120.896 118.600 0.075 0.000 2.833 22 c HA 0.390 4.960 4.570 -0.000 0.000 0.383 22 c C -0.548 173.488 174.090 -0.091 0.000 1.058 22 c CA -0.590 55.748 56.329 0.014 0.000 1.259 22 c CB -0.023 42.464 42.510 -0.038 0.000 1.726 22 c HN 0.671 nan 8.230 nan 0.000 0.484 23 K N 4.535 124.871 120.400 -0.105 0.000 2.253 23 K HA 0.679 4.999 4.320 -0.000 0.000 0.277 23 K C 0.004 176.504 176.600 -0.166 0.000 1.053 23 K CA -0.083 56.101 56.287 -0.171 0.000 0.892 23 K CB 1.091 33.506 32.500 -0.141 0.000 1.102 23 K HN 0.850 nan 8.250 nan 0.000 0.469 24 A N 3.881 126.561 122.820 -0.234 0.000 2.506 24 A HA 0.259 4.579 4.320 -0.000 0.000 0.320 24 A C 0.190 177.654 177.584 -0.199 0.000 1.424 24 A CA -0.516 51.429 52.037 -0.153 0.000 1.044 24 A CB -0.018 19.008 19.000 0.044 0.000 1.140 24 A HN 0.847 nan 8.150 nan 0.000 0.538 25 S N 1.776 117.387 115.700 -0.147 0.000 2.521 25 S HA 0.826 5.296 4.470 -0.000 0.000 0.278 25 S C 1.300 175.838 174.600 -0.103 0.000 1.140 25 S CA 0.240 58.364 58.200 -0.127 0.000 1.028 25 S CB 0.448 63.586 63.200 -0.102 0.000 1.203 25 S HN 2.230 nan 8.310 nan 0.000 0.491 26 G N 0.845 109.595 108.800 -0.083 0.000 2.990 26 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.225 26 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.225 26 G C 0.152 175.019 174.900 -0.055 0.000 1.304 26 G CA 1.463 46.515 45.100 -0.079 0.000 0.816 26 G HN 1.472 nan 8.290 nan 0.000 0.528 27 D N -3.068 117.306 120.400 -0.043 0.000 5.224 27 D HA 0.054 4.694 4.640 -0.000 0.000 0.369 27 D C 1.018 177.347 176.300 0.048 0.000 1.833 27 D CA 1.105 55.103 54.000 -0.002 0.000 1.037 27 D CB -0.851 39.951 40.800 0.003 0.000 1.515 27 D HN 1.204 nan 8.370 nan 0.000 0.686 28 T N -0.682 113.919 114.554 0.079 0.000 1.643 28 T HA -0.377 3.973 4.350 -0.000 0.000 0.094 28 T C 1.385 176.207 174.700 0.202 0.000 1.947 28 T CA 4.791 66.972 62.100 0.136 0.000 0.836 28 T CB -1.017 68.010 68.868 0.266 0.000 0.819 28 T HN 1.350 nan 8.240 nan 0.000 0.381 29 F N -0.800 119.153 119.950 0.004 0.000 2.558 29 F HA -0.314 4.213 4.527 -0.000 0.000 0.554 29 F C 1.639 177.361 175.800 -0.129 0.000 0.517 29 F CA 3.122 61.086 58.000 -0.060 0.000 1.084 29 F CB -2.046 36.906 39.000 -0.081 0.000 1.821 29 F HN 0.768 nan 8.300 nan 0.000 0.262 30 T N -1.978 112.411 114.554 -0.275 0.000 2.983 30 T HA 0.181 4.531 4.350 -0.000 0.000 0.250 30 T C 1.497 175.834 174.700 -0.604 0.000 1.037 30 T CA 0.868 62.683 62.100 -0.476 0.000 1.142 30 T CB -0.513 68.215 68.868 -0.233 0.000 0.876 30 T HN 0.845 nan 8.240 nan 0.000 0.455 31 S N 0.245 115.731 115.700 -0.357 0.000 2.602 31 S HA 0.432 4.902 4.470 -0.000 0.000 0.246 31 S C -0.893 173.463 174.600 -0.406 0.000 1.009 31 S CA -0.910 57.070 58.200 -0.368 0.000 1.052 31 S CB -0.857 62.193 63.200 -0.250 0.000 0.778 31 S HN 0.509 nan 8.310 nan 0.000 0.455 32 Y N -0.526 119.584 120.300 -0.317 0.000 2.441 32 Y HA 0.448 4.998 4.550 0.000 0.000 0.334 32 Y C -0.762 175.101 175.900 -0.062 0.000 1.061 32 Y CA -1.607 56.460 58.100 -0.055 0.000 1.032 32 Y CB 0.916 39.365 38.460 -0.018 0.000 1.266 32 Y HN 0.309 nan 8.280 nan 0.000 0.441 33 W N 4.802 126.298 121.300 0.326 0.000 2.190 33 W HA 0.443 5.103 4.660 -0.000 0.000 0.330 33 W C -0.371 176.233 176.519 0.142 0.000 1.299 33 W CA -0.151 57.329 57.345 0.225 0.000 1.215 33 W CB 0.563 30.128 29.460 0.176 0.000 1.147 33 W HN 0.123 nan 8.180 nan 0.000 0.563 34 M N 4.360 124.129 119.600 0.281 0.000 2.243 34 M HA 0.265 4.745 4.480 -0.000 0.000 0.324 34 M C -0.503 175.853 176.300 0.093 0.000 1.031 34 M CA -0.683 54.716 55.300 0.165 0.000 0.949 34 M CB 1.098 33.749 32.600 0.085 0.000 1.615 34 M HN 0.442 nan 8.290 nan 0.000 0.430 35 H N 0.892 119.977 119.070 0.025 0.000 2.573 35 H HA 0.423 4.979 4.556 0.000 0.000 0.351 35 H C -1.334 173.793 175.328 -0.335 0.000 1.163 35 H CA -0.402 55.645 56.048 -0.003 0.000 1.205 35 H CB 1.870 31.716 29.762 0.140 0.000 1.605 35 H HN 0.635 nan 8.280 nan 0.000 0.525 36 W N 1.359 122.603 121.300 -0.094 0.000 2.532 36 W HA 0.450 5.110 4.660 -0.000 0.000 0.321 36 W C -0.873 175.548 176.519 -0.162 0.000 1.037 36 W CA -0.410 56.870 57.345 -0.108 0.000 1.220 36 W CB 1.624 31.018 29.460 -0.110 0.000 1.361 36 W HN 0.158 nan 8.180 nan 0.000 0.468 37 V N 3.590 123.573 119.914 0.116 0.000 2.656 37 V HA 0.448 4.568 4.120 -0.000 0.000 0.307 37 V C -0.333 175.872 176.094 0.185 0.000 1.051 37 V CA -1.546 60.825 62.300 0.119 0.000 0.893 37 V CB 1.821 33.701 31.823 0.095 0.000 0.999 37 V HN 0.393 nan 8.190 nan 0.000 0.426 38 K N 3.252 123.691 120.400 0.066 0.000 2.164 38 K HA 0.653 4.973 4.320 -0.000 0.000 0.258 38 K C -0.936 175.651 176.600 -0.021 0.000 0.951 38 K CA -0.560 55.647 56.287 -0.133 0.000 0.844 38 K CB 1.649 34.060 32.500 -0.149 0.000 1.099 38 K HN 0.787 nan 8.250 nan 0.000 0.435 39 Q N 3.519 123.248 119.800 -0.119 0.000 2.263 39 Q HA 0.214 4.554 4.340 -0.000 0.000 0.266 39 Q C -1.666 174.240 176.000 -0.156 0.000 1.002 39 Q CA -0.753 55.036 55.803 -0.023 0.000 0.790 39 Q CB 1.737 30.562 28.738 0.145 0.000 1.272 39 Q HN 0.608 nan 8.270 nan 0.000 0.435 40 R N 3.225 123.588 120.500 -0.228 0.000 2.265 40 R HA 0.333 4.673 4.340 -0.000 0.000 0.319 40 R C -0.211 175.754 176.300 -0.559 0.000 1.006 40 R CA 0.357 56.170 56.100 -0.479 0.000 0.880 40 R CB 0.391 30.330 30.300 -0.601 0.000 1.077 40 R HN 0.986 nan 8.270 nan 0.000 0.454 41 H N 1.695 120.605 119.070 -0.267 0.000 1.452 41 H HA -0.288 4.268 4.556 0.001 0.000 0.090 41 H C 0.718 176.005 175.328 -0.070 0.000 0.910 41 H CA 0.875 56.825 56.048 -0.164 0.000 1.901 41 H CB -0.819 28.831 29.762 -0.187 0.000 2.257 41 H HN 0.762 nan 8.280 nan 0.000 0.961 42 G N 0.360 109.284 108.800 0.206 0.000 3.690 42 G HA2 0.197 4.157 3.960 -0.000 0.000 0.283 42 G HA3 0.197 4.157 3.960 -0.000 0.000 0.283 42 G C -0.355 174.695 174.900 0.249 0.000 1.057 42 G CA -0.123 45.079 45.100 0.171 0.000 0.821 42 G HN 0.481 nan 8.290 nan 0.000 0.526 43 H N -0.403 118.724 119.070 0.095 0.000 2.703 43 H HA 0.313 4.869 4.556 -0.000 0.000 0.377 43 H C 1.241 176.609 175.328 0.066 0.000 1.392 43 H CA -0.472 55.621 56.048 0.075 0.000 1.458 43 H CB 0.963 30.766 29.762 0.069 0.000 1.529 43 H HN 0.197 nan 8.280 nan 0.000 0.619 44 G N 1.818 110.738 108.800 0.200 0.000 2.340 44 G HA2 0.088 4.048 3.960 -0.000 0.000 0.245 44 G HA3 0.088 4.048 3.960 -0.000 0.000 0.245 44 G C -2.146 172.855 174.900 0.168 0.000 1.294 44 G CA -0.860 44.325 45.100 0.142 0.000 0.896 44 G HN 0.395 nan 8.290 nan 0.000 0.522 45 P HA 0.133 nan 4.420 nan 0.000 0.270 45 P C -0.479 176.952 177.300 0.218 0.000 1.223 45 P CA -0.069 63.145 63.100 0.190 0.000 0.785 45 P CB 1.259 33.089 31.700 0.216 0.000 0.923 46 E N 0.813 121.145 120.200 0.220 0.000 2.191 46 E HA 0.196 4.546 4.350 -0.000 0.000 0.263 46 E C -1.249 175.506 176.600 0.258 0.000 0.881 46 E CA -0.829 55.727 56.400 0.261 0.000 0.757 46 E CB 0.830 30.698 29.700 0.281 0.000 1.147 46 E HN 0.343 nan 8.360 nan 0.000 0.414 47 W N 6.409 127.786 121.300 0.129 0.000 2.251 47 W HA 0.149 4.809 4.660 -0.000 0.000 0.327 47 W C -0.001 176.515 176.519 -0.004 0.000 1.361 47 W CA 0.122 57.531 57.345 0.106 0.000 1.234 47 W CB 0.456 30.023 29.460 0.178 0.000 1.212 47 W HN 0.662 nan 8.180 nan 0.000 0.557 48 I N 4.268 124.459 120.570 -0.632 0.000 2.685 48 I HA 0.373 4.543 4.170 -0.000 0.000 0.251 48 I C 1.417 176.925 176.117 -1.015 0.000 1.102 48 I CA 0.801 61.590 61.300 -0.852 0.000 1.442 48 I CB -0.368 37.240 38.000 -0.653 0.000 1.194 48 I HN 0.554 nan 8.210 nan 0.000 0.448 49 G N 0.646 108.562 108.800 -1.474 0.000 2.320 49 G HA2 0.249 4.209 3.960 -0.000 0.000 0.296 49 G HA3 0.249 4.209 3.960 -0.000 0.000 0.296 49 G C -2.022 172.434 174.900 -0.740 0.000 1.306 49 G CA -0.642 43.582 45.100 -1.460 0.000 0.836 49 G HN 0.389 nan 8.290 nan 0.000 0.517 50 N N -1.748 116.756 118.700 -0.327 0.000 2.647 50 N HA 0.776 5.516 4.740 -0.000 0.000 0.266 50 N C -1.460 174.152 175.510 0.170 0.000 1.373 50 N CA -1.088 51.936 53.050 -0.043 0.000 0.807 50 N CB 3.064 41.430 38.487 -0.201 0.000 1.513 50 N HN 0.787 nan 8.380 nan 0.000 0.505 51 I N 0.197 120.982 120.570 0.359 0.000 2.644 51 I HA 0.317 4.487 4.170 -0.000 0.000 0.291 51 I C -1.907 174.225 176.117 0.024 0.000 1.180 51 I CA -0.784 60.662 61.300 0.243 0.000 1.040 51 I CB 1.966 40.030 38.000 0.107 0.000 1.255 51 I HN 0.707 nan 8.210 nan 0.000 0.422 52 Y N 9.778 129.719 120.300 -0.597 0.000 2.594 52 Y HA 0.482 5.032 4.550 -0.000 0.000 0.342 52 Y C -2.119 173.454 175.900 -0.545 0.000 1.010 52 Y CA -2.217 55.312 58.100 -0.951 0.000 1.270 52 Y CB 0.900 38.434 38.460 -1.544 0.000 1.125 52 Y HN 0.445 nan 8.280 nan 0.000 0.513 53 P HA -0.181 nan 4.420 nan 0.000 0.216 53 P C 1.596 178.517 177.300 -0.633 0.000 1.153 53 P CA 2.278 64.954 63.100 -0.706 0.000 0.858 53 P CB 0.258 31.176 31.700 -1.303 0.000 0.789 54 G N -0.669 107.608 108.800 -0.871 0.000 2.628 54 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.217 54 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.217 54 G C 1.166 175.900 174.900 -0.277 0.000 1.240 54 G CA 1.223 45.975 45.100 -0.580 0.000 0.792 54 G HN 0.273 nan 8.290 nan 0.000 0.593 55 S N 0.595 116.211 115.700 -0.140 0.000 2.588 55 S HA 0.518 4.988 4.470 -0.000 0.000 0.245 55 S C 0.817 175.404 174.600 -0.022 0.000 1.021 55 S CA 0.280 58.467 58.200 -0.023 0.000 1.006 55 S CB 0.124 63.353 63.200 0.050 0.000 0.830 55 S HN 1.243 nan 8.310 nan 0.000 0.468 56 G N 0.736 109.487 108.800 -0.081 0.000 2.939 56 G HA2 0.292 4.252 3.960 -0.000 0.000 0.278 56 G HA3 0.292 4.252 3.960 -0.000 0.000 0.278 56 G C 0.102 174.990 174.900 -0.019 0.000 1.487 56 G CA -0.236 44.836 45.100 -0.048 0.000 0.935 56 G HN 1.471 nan 8.290 nan 0.000 0.553 57 G N -1.943 106.873 108.800 0.026 0.000 2.841 57 G HA2 0.606 4.566 3.960 -0.000 0.000 0.684 57 G HA3 0.606 4.566 3.960 -0.000 0.000 0.684 57 G C -0.221 174.778 174.900 0.166 0.000 1.273 57 G CA 0.575 45.729 45.100 0.089 0.000 0.811 57 G HN 2.973 nan 8.290 nan 0.000 0.631 58 T N -0.521 114.163 114.554 0.217 0.000 2.883 58 T HA 0.827 5.177 4.350 -0.000 0.000 0.301 58 T C -0.834 173.947 174.700 0.135 0.000 1.158 58 T CA -1.130 61.067 62.100 0.162 0.000 1.007 58 T CB 2.475 71.340 68.868 -0.006 0.000 1.186 58 T HN 0.751 nan 8.240 nan 0.000 0.499 59 N N 0.567 119.240 118.700 -0.044 0.000 2.260 59 N HA 0.465 5.205 4.740 -0.000 0.000 0.293 59 N C -1.903 173.508 175.510 -0.166 0.000 1.058 59 N CA -0.440 52.657 53.050 0.078 0.000 0.824 59 N CB 2.299 40.913 38.487 0.212 0.000 1.551 59 N HN 0.655 nan 8.380 nan 0.000 0.475 60 Y N 0.098 120.492 120.300 0.157 0.000 2.499 60 Y HA 0.591 5.141 4.550 -0.000 0.000 0.347 60 Y C 0.384 176.414 175.900 0.217 0.000 0.987 60 Y CA -1.009 57.120 58.100 0.048 0.000 1.044 60 Y CB 1.520 40.021 38.460 0.068 0.000 1.245 60 Y HN 0.534 nan 8.280 nan 0.000 0.461 61 A N 1.866 124.910 122.820 0.374 0.000 2.407 61 A HA 0.207 4.527 4.320 -0.000 0.000 0.248 61 A C 1.125 178.956 177.584 0.412 0.000 1.082 61 A CA -0.429 51.928 52.037 0.533 0.000 0.785 61 A CB 0.368 19.747 19.000 0.631 0.000 1.020 61 A HN 0.882 nan 8.150 nan 0.000 0.489 62 E N 1.521 121.905 120.200 0.307 0.000 2.097 62 E HA -0.235 4.115 4.350 -0.000 0.000 0.196 62 E C 1.687 178.367 176.600 0.132 0.000 1.000 62 E CA 1.768 58.283 56.400 0.191 0.000 0.804 62 E CB -0.212 29.571 29.700 0.139 0.000 0.740 62 E HN 0.812 nan 8.360 nan 0.000 0.454 63 K N -0.222 120.251 120.400 0.121 0.000 2.152 63 K HA -0.138 4.182 4.320 -0.000 0.000 0.206 63 K C 1.000 177.398 176.600 -0.337 0.000 1.048 63 K CA 1.132 57.340 56.287 -0.131 0.000 0.933 63 K CB -0.046 32.324 32.500 -0.216 0.000 0.721 63 K HN 0.044 nan 8.250 nan 0.000 0.447 64 F N 0.005 120.014 119.950 0.099 0.000 2.654 64 F HA 0.263 4.790 4.527 -0.000 0.000 0.303 64 F C 1.532 177.346 175.800 0.022 0.000 1.099 64 F CA -0.438 57.606 58.000 0.073 0.000 1.270 64 F CB 0.314 39.375 39.000 0.101 0.000 1.024 64 F HN -0.117 nan 8.300 nan 0.000 0.548 65 K N 1.261 121.746 120.400 0.142 0.000 2.044 65 K HA -0.203 4.117 4.320 -0.000 0.000 0.210 65 K C 1.220 177.753 176.600 -0.113 0.000 1.049 65 K CA 2.220 58.509 56.287 0.004 0.000 0.927 65 K CB -0.170 32.355 32.500 0.042 0.000 0.713 65 K HN 0.386 nan 8.250 nan 0.000 0.443 66 N N -0.641 118.027 118.700 -0.055 0.000 2.424 66 N HA -0.033 4.707 4.740 -0.000 0.000 0.178 66 N C 0.883 176.363 175.510 -0.050 0.000 1.060 66 N CA 0.222 53.233 53.050 -0.066 0.000 0.901 66 N CB 0.344 38.806 38.487 -0.042 0.000 0.979 66 N HN 0.104 nan 8.380 nan 0.000 0.451 67 K N 0.368 120.762 120.400 -0.010 0.000 2.334 67 K HA 0.201 4.521 4.320 -0.000 0.000 0.195 67 K C 0.305 176.937 176.600 0.054 0.000 1.045 67 K CA 0.335 56.640 56.287 0.031 0.000 1.004 67 K CB 0.656 33.193 32.500 0.062 0.000 0.837 67 K HN -0.050 nan 8.250 nan 0.000 0.510 68 V N 1.422 121.359 119.914 0.038 0.000 2.769 68 V HA 0.414 4.534 4.120 -0.000 0.000 0.312 68 V C -0.592 175.477 176.094 -0.041 0.000 1.061 68 V CA -0.729 61.601 62.300 0.051 0.000 0.931 68 V CB 2.181 34.096 31.823 0.153 0.000 1.010 68 V HN 0.034 nan 8.190 nan 0.000 0.433 69 T N 4.755 119.352 114.554 0.072 0.000 2.937 69 T HA 0.593 4.943 4.350 -0.000 0.000 0.297 69 T C -0.770 174.042 174.700 0.187 0.000 0.991 69 T CA -0.356 61.811 62.100 0.112 0.000 0.990 69 T CB 1.039 69.889 68.868 -0.030 0.000 0.991 69 T HN 0.378 nan 8.240 nan 0.000 0.440 70 L N 3.779 125.185 121.223 0.306 0.000 2.295 70 L HA 0.756 5.096 4.340 -0.000 0.000 0.285 70 L C 0.747 177.707 176.870 0.150 0.000 1.035 70 L CA -0.713 54.202 54.840 0.123 0.000 0.806 70 L CB 1.561 43.641 42.059 0.036 0.000 1.214 70 L HN 0.773 nan 8.230 nan 0.000 0.426 71 T N -0.140 114.511 114.554 0.161 0.000 2.887 71 T HA 0.829 5.179 4.350 -0.000 0.000 0.292 71 T C -0.648 174.192 174.700 0.233 0.000 1.087 71 T CA -0.750 61.459 62.100 0.182 0.000 1.009 71 T CB 2.263 71.235 68.868 0.174 0.000 1.203 71 T HN 0.215 nan 8.240 nan 0.000 0.518 72 V N 0.568 120.610 119.914 0.213 0.000 3.114 72 V HA 0.630 4.750 4.120 -0.000 0.000 0.308 72 V C -1.414 174.819 176.094 0.232 0.000 1.168 72 V CA -0.820 61.613 62.300 0.221 0.000 1.015 72 V CB 2.192 34.110 31.823 0.159 0.000 1.050 72 V HN 1.119 nan 8.190 nan 0.000 0.433 73 D N 2.184 122.724 120.400 0.233 0.000 2.375 73 D HA 0.264 4.904 4.640 -0.000 0.000 0.259 73 D C 1.197 177.590 176.300 0.155 0.000 1.235 73 D CA -0.499 53.614 54.000 0.188 0.000 0.924 73 D CB 1.191 42.127 40.800 0.226 0.000 1.143 73 D HN 0.657 nan 8.370 nan 0.000 0.529 74 R N 1.189 121.802 120.500 0.189 0.000 2.117 74 R HA -0.173 4.167 4.340 -0.000 0.000 0.243 74 R C 1.591 177.949 176.300 0.097 0.000 1.143 74 R CA 1.764 58.006 56.100 0.237 0.000 0.968 74 R CB -0.745 29.649 30.300 0.158 0.000 0.863 74 R HN 0.278 nan 8.270 nan 0.000 0.444 75 S N 1.040 116.770 115.700 0.049 0.000 2.423 75 S HA -0.097 4.373 4.470 -0.000 0.000 0.231 75 S C 1.906 176.482 174.600 -0.040 0.000 1.014 75 S CA 0.973 59.178 58.200 0.009 0.000 0.965 75 S CB -0.089 63.121 63.200 0.017 0.000 0.785 75 S HN 0.551 nan 8.310 nan 0.000 0.495 76 S N 0.364 116.024 115.700 -0.067 0.000 2.559 76 S HA 0.361 4.831 4.470 -0.000 0.000 0.226 76 S C 0.438 174.859 174.600 -0.298 0.000 1.000 76 S CA -0.592 57.534 58.200 -0.124 0.000 0.948 76 S CB -0.379 62.789 63.200 -0.054 0.000 0.870 76 S HN 0.465 nan 8.310 nan 0.000 0.497 77 R N 0.604 120.814 120.500 -0.485 0.000 3.416 77 R HA -0.108 4.232 4.340 -0.000 0.000 0.263 77 R C -1.009 174.642 176.300 -1.082 0.000 1.053 77 R CA 0.998 56.297 56.100 -1.336 0.000 0.705 77 R CB -2.788 26.892 30.300 -1.032 0.000 1.124 77 R HN 0.454 nan 8.270 nan 0.000 0.444 78 T N 0.043 114.289 114.554 -0.514 0.000 2.824 78 T HA 0.514 4.864 4.350 -0.000 0.000 0.282 78 T C 0.044 174.587 174.700 -0.261 0.000 0.993 78 T CA -0.616 61.263 62.100 -0.368 0.000 0.967 78 T CB 2.488 71.105 68.868 -0.418 0.000 0.960 78 T HN -0.011 nan 8.240 nan 0.000 0.441 79 V N 3.620 123.444 119.914 -0.149 0.000 2.612 79 V HA 0.581 4.701 4.120 -0.000 0.000 0.301 79 V C -1.133 174.892 176.094 -0.115 0.000 1.046 79 V CA -0.723 61.599 62.300 0.035 0.000 0.946 79 V CB 1.153 33.163 31.823 0.310 0.000 1.003 79 V HN 0.788 nan 8.190 nan 0.000 0.459 80 Y N 2.707 123.129 120.300 0.204 0.000 2.536 80 Y HA 0.674 5.224 4.550 -0.000 0.000 0.347 80 Y C 0.051 175.780 175.900 -0.285 0.000 1.000 80 Y CA -0.933 57.175 58.100 0.014 0.000 1.051 80 Y CB 2.071 40.533 38.460 0.003 0.000 1.259 80 Y HN 0.511 nan 8.280 nan 0.000 0.468 81 M N 3.529 122.845 119.600 -0.472 0.000 2.142 81 M HA 0.314 4.794 4.480 -0.000 0.000 0.299 81 M C -1.910 174.164 176.300 -0.376 0.000 0.960 81 M CA -0.445 54.415 55.300 -0.733 0.000 0.920 81 M CB 0.922 32.541 32.600 -1.634 0.000 1.541 81 M HN 0.783 nan 8.290 nan 0.000 0.429 82 H N 6.173 125.090 119.070 -0.256 0.000 2.594 82 H HA 0.437 4.993 4.556 0.000 0.000 0.304 82 H C -1.968 173.257 175.328 -0.171 0.000 1.068 82 H CA -0.175 55.763 56.048 -0.184 0.000 1.308 82 H CB 1.238 30.930 29.762 -0.118 0.000 1.409 82 H HN 0.777 nan 8.280 nan 0.000 0.460 83 L N 4.419 125.476 121.223 -0.277 0.000 2.333 83 L HA 0.334 4.674 4.340 -0.000 0.000 0.280 83 L C -0.513 176.286 176.870 -0.118 0.000 1.004 83 L CA -0.306 54.446 54.840 -0.147 0.000 0.820 83 L CB 1.378 43.291 42.059 -0.244 0.000 1.247 83 L HN 0.531 nan 8.230 nan 0.000 0.416 84 S N 3.019 118.731 115.700 0.020 0.000 2.726 84 S HA 0.546 5.016 4.470 -0.000 0.000 0.308 84 S C -0.340 174.268 174.600 0.014 0.000 1.115 84 S CA -0.835 57.387 58.200 0.037 0.000 0.965 84 S CB 1.791 65.059 63.200 0.112 0.000 1.145 84 S HN 0.684 nan 8.310 nan 0.000 0.532 85 R N 0.298 120.805 120.500 0.012 0.000 3.405 85 R HA -0.163 4.177 4.340 -0.000 0.000 0.258 85 R C -0.830 175.474 176.300 0.007 0.000 1.030 85 R CA 0.063 56.167 56.100 0.007 0.000 0.691 85 R CB -1.985 28.319 30.300 0.006 0.000 1.093 85 R HN 0.469 nan 8.270 nan 0.000 0.448 86 L N 0.881 122.104 121.223 -0.001 0.000 2.578 86 L HA -0.025 4.315 4.340 -0.000 0.000 0.279 86 L C 1.441 178.324 176.870 0.021 0.000 1.227 86 L CA 1.043 55.887 54.840 0.007 0.000 0.900 86 L CB 0.095 42.149 42.059 -0.008 0.000 1.144 86 L HN 0.331 nan 8.230 nan 0.000 0.496 87 T N -2.237 112.338 114.554 0.035 0.000 2.887 87 T HA 0.269 4.619 4.350 -0.000 0.000 0.292 87 T C 0.951 175.684 174.700 0.056 0.000 1.087 87 T CA -0.204 61.919 62.100 0.039 0.000 1.009 87 T CB 1.620 70.507 68.868 0.031 0.000 1.203 87 T HN 0.551 nan 8.240 nan 0.000 0.518 88 S N -0.098 115.635 115.700 0.056 0.000 2.440 88 S HA -0.131 4.339 4.470 -0.000 0.000 0.238 88 S C 1.268 175.910 174.600 0.069 0.000 1.010 88 S CA 0.878 59.119 58.200 0.068 0.000 0.972 88 S CB -0.656 62.582 63.200 0.064 0.000 0.774 88 S HN 0.711 nan 8.310 nan 0.000 0.501 89 E N 1.370 121.608 120.200 0.062 0.000 2.511 89 E HA 0.046 4.396 4.350 -0.000 0.000 0.196 89 E C 0.501 177.160 176.600 0.098 0.000 1.066 89 E CA 0.346 56.784 56.400 0.064 0.000 0.871 89 E CB -0.247 29.482 29.700 0.049 0.000 0.863 89 E HN 0.654 nan 8.360 nan 0.000 0.520 90 D N -0.037 120.436 120.400 0.122 0.000 2.349 90 D HA 0.035 4.675 4.640 -0.000 0.000 0.214 90 D C -0.109 176.333 176.300 0.236 0.000 1.063 90 D CA 0.123 54.247 54.000 0.206 0.000 0.847 90 D CB 0.383 41.278 40.800 0.157 0.000 0.933 90 D HN -0.148 nan 8.370 nan 0.000 0.513 91 S N 0.874 116.658 115.700 0.139 0.000 2.465 91 S HA 0.518 4.988 4.470 -0.000 0.000 0.280 91 S C 0.292 174.919 174.600 0.044 0.000 1.232 91 S CA -0.280 57.988 58.200 0.114 0.000 1.066 91 S CB 1.004 64.257 63.200 0.088 0.000 0.929 91 S HN 0.364 nan 8.310 nan 0.000 0.494 92 A N 3.390 126.232 122.820 0.038 0.000 2.428 92 A HA 0.613 4.933 4.320 -0.000 0.000 0.304 92 A C -1.527 175.933 177.584 -0.206 0.000 1.085 92 A CA -0.680 51.264 52.037 -0.156 0.000 0.605 92 A CB 0.461 19.280 19.000 -0.301 0.000 1.393 92 A HN 0.495 nan 8.150 nan 0.000 0.541 93 V N 0.509 120.211 119.914 -0.355 0.000 2.472 93 V HA 0.559 4.679 4.120 -0.000 0.000 0.290 93 V C -1.396 174.358 176.094 -0.566 0.000 1.037 93 V CA -0.139 61.950 62.300 -0.352 0.000 0.908 93 V CB 1.051 32.651 31.823 -0.372 0.000 0.985 93 V HN 0.647 nan 8.190 nan 0.000 0.454 94 Y N 3.997 124.208 120.300 -0.148 0.000 2.328 94 Y HA 0.594 5.144 4.550 0.000 0.000 0.333 94 Y C -0.419 175.469 175.900 -0.020 0.000 0.958 94 Y CA -0.637 57.482 58.100 0.031 0.000 1.167 94 Y CB 1.207 39.786 38.460 0.198 0.000 1.151 94 Y HN 0.518 nan 8.280 nan 0.000 0.470 95 Y N 1.885 122.307 120.300 0.203 0.000 2.387 95 Y HA 0.555 5.105 4.550 -0.000 0.000 0.330 95 Y C 0.297 176.009 175.900 -0.313 0.000 1.133 95 Y CA -1.311 56.821 58.100 0.053 0.000 1.152 95 Y CB 1.272 39.888 38.460 0.260 0.000 1.215 95 Y HN 0.671 nan 8.280 nan 0.000 0.466 96 c N 0.340 118.706 118.600 -0.390 0.000 2.417 96 c HA 0.929 5.499 4.570 -0.000 0.000 0.324 96 c C -0.027 173.757 174.090 -0.511 0.000 1.240 96 c CA -0.573 55.234 56.329 -0.870 0.000 1.632 96 c CB 0.651 42.426 42.510 -1.225 0.000 2.241 96 c HN 0.920 nan 8.230 nan 0.000 0.499 97 T N 1.119 115.319 114.554 -0.590 0.000 2.787 97 T HA 0.788 5.138 4.350 -0.000 0.000 0.297 97 T C -1.246 173.317 174.700 -0.228 0.000 1.221 97 T CA -0.619 61.107 62.100 -0.624 0.000 1.006 97 T CB 1.635 69.558 68.868 -1.575 0.000 1.328 97 T HN 1.101 nan 8.240 nan 0.000 0.509 98 R N 0.444 120.919 120.500 -0.043 0.000 2.807 98 R HA 0.837 5.177 4.340 -0.000 0.000 0.276 98 R C -0.961 175.554 176.300 0.359 0.000 0.979 98 R CA -0.788 55.451 56.100 0.232 0.000 0.928 98 R CB 1.701 32.048 30.300 0.079 0.000 1.191 98 R HN 0.656 nan 8.270 nan 0.000 0.471 99 S N 0.332 116.319 115.700 0.480 0.000 2.566 99 S HA 0.917 5.387 4.470 -0.000 0.000 0.298 99 S C -0.270 174.500 174.600 0.283 0.000 1.083 99 S CA -0.448 57.872 58.200 0.200 0.000 0.978 99 S CB 1.912 65.085 63.200 -0.045 0.000 1.073 99 S HN 1.217 nan 8.310 nan 0.000 0.491 100 G N -0.199 108.636 108.800 0.058 0.000 2.146 100 G HA2 0.603 4.563 3.960 -0.000 0.000 0.261 100 G HA3 0.603 4.563 3.960 -0.000 0.000 0.261 100 G C 0.024 174.884 174.900 -0.066 0.000 1.745 100 G CA 0.144 45.304 45.100 0.100 0.000 0.905 100 G HN 2.223 nan 8.290 nan 0.000 0.746 101 G N 2.717 111.400 108.800 -0.194 0.000 2.512 101 G HA2 0.192 4.152 3.960 -0.000 0.000 0.210 101 G HA3 0.192 4.152 3.960 -0.000 0.000 0.210 101 G C -0.789 173.892 174.900 -0.365 0.000 1.295 101 G CA 0.526 45.448 45.100 -0.298 0.000 0.934 101 G HN 1.329 nan 8.290 nan 0.000 0.554 102 P HA 0.166 nan 4.420 nan 0.000 0.242 102 P C -0.060 177.161 177.300 -0.133 0.000 1.197 102 P CA 1.536 64.484 63.100 -0.254 0.000 0.765 102 P CB -0.260 31.339 31.700 -0.169 0.000 0.936 103 Y N -3.105 117.225 120.300 0.050 0.000 2.562 103 Y HA 0.651 5.202 4.550 0.000 0.000 0.345 103 Y C -0.686 175.239 175.900 0.041 0.000 1.045 103 Y CA -1.881 56.281 58.100 0.104 0.000 1.028 103 Y CB 0.502 39.012 38.460 0.083 0.000 1.297 103 Y HN -0.371 nan 8.280 nan 0.000 0.463 104 F N 1.844 121.788 119.950 -0.011 0.000 2.425 104 F HA 0.540 5.067 4.527 -0.000 0.000 0.331 104 F C -0.248 175.422 175.800 -0.217 0.000 1.085 104 F CA -1.009 56.775 58.000 -0.361 0.000 1.028 104 F CB 0.971 39.348 39.000 -1.037 0.000 1.177 104 F HN 0.624 nan 8.300 nan 0.000 0.487 105 F N 1.387 121.387 119.950 0.084 0.000 2.688 105 F HA -0.247 4.279 4.527 -0.000 0.000 0.276 105 F C 0.848 176.693 175.800 0.075 0.000 1.034 105 F CA -0.048 57.874 58.000 -0.131 0.000 0.991 105 F CB -0.810 38.065 39.000 -0.209 0.000 1.119 105 F HN 0.593 nan 8.300 nan 0.000 0.837 106 D N -0.417 120.123 120.400 0.233 0.000 2.327 106 D HA -0.016 4.624 4.640 -0.000 0.000 0.205 106 D C 0.095 176.346 176.300 -0.081 0.000 0.989 106 D CA 0.964 54.986 54.000 0.037 0.000 0.873 106 D CB 0.130 40.897 40.800 -0.055 0.000 0.955 106 D HN 0.464 nan 8.370 nan 0.000 0.515 107 Y N -1.069 119.286 120.300 0.091 0.000 2.462 107 Y HA 0.457 5.007 4.550 0.000 0.000 0.346 107 Y C -0.845 175.072 175.900 0.028 0.000 0.976 107 Y CA -1.112 57.052 58.100 0.105 0.000 1.044 107 Y CB 1.610 40.069 38.460 -0.002 0.000 1.230 107 Y HN -0.221 nan 8.280 nan 0.000 0.455 108 W N 0.497 121.838 121.300 0.067 0.000 2.950 108 W HA 0.701 5.361 4.660 0.001 0.000 0.340 108 W C 0.155 176.689 176.519 0.025 0.000 1.139 108 W CA -1.371 55.966 57.345 -0.012 0.000 1.188 108 W CB 1.391 30.777 29.460 -0.123 0.000 1.426 108 W HN 0.691 nan 8.180 nan 0.000 0.531 109 G N 0.181 109.141 108.800 0.266 0.000 2.562 109 G HA2 0.323 4.283 3.960 -0.000 0.000 0.275 109 G HA3 0.323 4.283 3.960 -0.000 0.000 0.275 109 G C 0.509 175.582 174.900 0.289 0.000 1.196 109 G CA -0.496 44.713 45.100 0.182 0.000 0.908 109 G HN 0.644 nan 8.290 nan 0.000 0.524 110 Q N -0.625 119.286 119.800 0.185 0.000 2.437 110 Q HA 0.288 4.628 4.340 -0.000 0.000 0.210 110 Q C 1.025 177.134 176.000 0.181 0.000 0.972 110 Q CA 0.536 56.447 55.803 0.181 0.000 0.903 110 Q CB -0.172 28.619 28.738 0.087 0.000 0.967 110 Q HN 1.467 nan 8.270 nan 0.000 0.486 111 G N -0.044 108.820 108.800 0.107 0.000 2.777 111 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.686 111 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.686 111 G C -0.711 174.098 174.900 -0.151 0.000 1.177 111 G CA -0.282 44.642 45.100 -0.292 0.000 0.775 111 G HN 0.155 nan 8.290 nan 0.000 0.613 112 T N 1.509 116.016 114.554 -0.078 0.000 2.770 112 T HA 0.574 4.924 4.350 -0.000 0.000 0.283 112 T C 0.532 175.250 174.700 0.030 0.000 0.988 112 T CA 0.318 62.434 62.100 0.027 0.000 0.957 112 T CB 1.519 70.466 68.868 0.132 0.000 0.930 112 T HN 1.124 nan 8.240 nan 0.000 0.443 113 S N 3.660 119.356 115.700 -0.007 0.000 2.422 113 S HA 0.438 4.908 4.470 -0.000 0.000 0.283 113 S C -0.325 174.301 174.600 0.043 0.000 1.163 113 S CA -0.797 57.401 58.200 -0.004 0.000 1.054 113 S CB -0.338 62.840 63.200 -0.038 0.000 0.967 113 S HN 0.541 nan 8.310 nan 0.000 0.499 114 L N 5.842 127.132 121.223 0.111 0.000 2.307 114 L HA 0.640 4.980 4.340 -0.000 0.000 0.284 114 L C -0.347 176.575 176.870 0.086 0.000 1.023 114 L CA 0.221 55.125 54.840 0.107 0.000 0.810 114 L CB 1.942 44.102 42.059 0.167 0.000 1.231 114 L HN 0.559 nan 8.230 nan 0.000 0.423 115 T N 4.674 119.258 114.554 0.051 0.000 2.791 115 T HA 0.498 4.848 4.350 -0.000 0.000 0.288 115 T C -0.742 174.009 174.700 0.085 0.000 0.999 115 T CA -0.340 61.798 62.100 0.062 0.000 0.952 115 T CB 1.221 70.094 68.868 0.009 0.000 0.938 115 T HN 0.345 nan 8.240 nan 0.000 0.444 116 V N 3.574 123.552 119.914 0.106 0.000 2.333 116 V HA 0.722 4.842 4.120 -0.000 0.000 0.274 116 V C 0.160 176.334 176.094 0.134 0.000 1.028 116 V CA -0.295 62.064 62.300 0.098 0.000 0.851 116 V CB 1.018 32.888 31.823 0.078 0.000 1.000 116 V HN 0.898 nan 8.190 nan 0.000 0.456 117 S N 2.684 118.474 115.700 0.150 0.000 2.547 117 S HA 0.431 4.901 4.470 -0.000 0.000 0.270 117 S C 0.664 175.335 174.600 0.117 0.000 1.150 117 S CA 0.143 58.445 58.200 0.169 0.000 0.850 117 S CB 2.222 65.631 63.200 0.349 0.000 1.118 117 S HN 0.856 nan 8.310 nan 0.000 0.461 118 S N 1.851 117.585 115.700 0.057 0.000 2.535 118 S HA 0.478 4.948 4.470 -0.000 0.000 0.214 118 S C 0.902 175.501 174.600 -0.001 0.000 0.980 118 S CA 0.280 58.496 58.200 0.027 0.000 0.907 118 S CB -0.151 63.052 63.200 0.005 0.000 0.790 118 S HN 1.117 nan 8.310 nan 0.000 0.510 119 A N 1.919 124.708 122.820 -0.053 0.000 2.448 119 A HA 0.515 4.835 4.320 -0.000 0.000 0.239 119 A C 0.326 177.891 177.584 -0.031 0.000 1.080 119 A CA -0.170 51.769 52.037 -0.164 0.000 0.779 119 A CB 0.077 18.744 19.000 -0.556 0.000 1.026 119 A HN 0.342 nan 8.150 nan 0.000 0.499 120 K N 0.152 120.533 120.400 -0.032 0.000 2.118 120 K HA 0.423 4.743 4.320 -0.000 0.000 0.264 120 K C -0.174 176.530 176.600 0.174 0.000 1.000 120 K CA 0.000 56.327 56.287 0.066 0.000 0.929 120 K CB 0.628 33.150 32.500 0.037 0.000 1.021 120 K HN 0.606 nan 8.250 nan 0.000 0.463 121 T N 2.837 117.514 114.554 0.206 0.000 2.834 121 T HA 0.227 4.577 4.350 -0.000 0.000 0.298 121 T C -0.610 174.236 174.700 0.244 0.000 0.966 121 T CA 0.069 62.337 62.100 0.279 0.000 1.141 121 T CB 0.273 69.256 68.868 0.193 0.000 0.905 121 T HN 0.521 nan 8.240 nan 0.000 0.535 122 T N 2.958 117.702 114.554 0.317 0.000 2.840 122 T HA 0.604 4.954 4.350 -0.000 0.000 0.287 122 T C 0.246 175.077 174.700 0.217 0.000 0.991 122 T CA -0.695 61.538 62.100 0.222 0.000 0.964 122 T CB 1.354 70.327 68.868 0.176 0.000 0.954 122 T HN 0.750 nan 8.240 nan 0.000 0.438 123 A N 5.425 128.341 122.820 0.161 0.000 2.425 123 A HA 0.620 4.940 4.320 -0.000 0.000 0.242 123 A C -2.090 175.483 177.584 -0.017 0.000 1.077 123 A CA -1.036 51.056 52.037 0.092 0.000 0.781 123 A CB -0.206 18.847 19.000 0.088 0.000 1.020 123 A HN 0.549 nan 8.150 nan 0.000 0.494 124 P HA 0.316 nan 4.420 nan 0.000 0.282 124 P C -0.685 176.526 177.300 -0.148 0.000 1.259 124 P CA -0.432 62.600 63.100 -0.112 0.000 0.826 124 P CB 1.400 32.924 31.700 -0.293 0.000 1.064 125 S N 0.198 115.787 115.700 -0.184 0.000 2.480 125 S HA 0.372 4.842 4.470 -0.000 0.000 0.286 125 S C -0.095 174.139 174.600 -0.609 0.000 1.180 125 S CA -0.527 57.443 58.200 -0.384 0.000 1.075 125 S CB 0.514 63.481 63.200 -0.388 0.000 0.996 125 S HN 0.190 nan 8.310 nan 0.000 0.487 126 V N 4.858 124.416 119.914 -0.594 0.000 2.378 126 V HA 0.400 4.520 4.120 -0.000 0.000 0.288 126 V C -1.420 174.420 176.094 -0.423 0.000 1.016 126 V CA -0.694 61.336 62.300 -0.450 0.000 0.840 126 V CB 0.448 32.120 31.823 -0.251 0.000 0.994 126 V HN 0.765 nan 8.190 nan 0.000 0.431 127 Y N 6.314 126.612 120.300 -0.002 0.000 2.335 127 Y HA 0.534 5.084 4.550 -0.000 0.000 0.338 127 Y C -2.156 173.760 175.900 0.026 0.000 0.977 127 Y CA -3.451 54.658 58.100 0.015 0.000 1.114 127 Y CB 1.719 40.194 38.460 0.024 0.000 1.182 127 Y HN 0.418 nan 8.280 nan 0.000 0.463 128 P HA 0.159 nan 4.420 nan 0.000 0.280 128 P C -0.962 176.427 177.300 0.149 0.000 1.244 128 P CA -0.261 62.931 63.100 0.154 0.000 0.784 128 P CB 1.548 33.334 31.700 0.144 0.000 0.913 129 L N 3.153 124.457 121.223 0.136 0.000 2.337 129 L HA 0.503 4.843 4.340 -0.000 0.000 0.269 129 L C 0.584 177.471 176.870 0.030 0.000 1.018 129 L CA -0.735 54.158 54.840 0.088 0.000 0.876 129 L CB 0.375 42.489 42.059 0.091 0.000 1.236 129 L HN 0.420 nan 8.230 nan 0.000 0.436 130 A N 5.075 127.919 122.820 0.042 0.000 2.279 130 A HA 0.888 5.208 4.320 -0.000 0.000 0.303 130 A C -2.297 175.293 177.584 0.010 0.000 1.108 130 A CA -1.268 50.778 52.037 0.015 0.000 0.830 130 A CB 0.035 19.139 19.000 0.173 0.000 1.106 130 A HN 0.502 nan 8.150 nan 0.000 0.493 131 P HA 0.169 nan 4.420 nan 0.000 0.270 131 P C -0.381 176.955 177.300 0.059 0.000 1.227 131 P CA -0.345 62.768 63.100 0.022 0.000 0.788 131 P CB 0.265 31.996 31.700 0.052 0.000 0.926 132 V N 1.331 121.269 119.914 0.041 0.000 2.644 132 V HA -0.147 3.973 4.120 -0.000 0.000 0.305 132 V C 1.012 177.139 176.094 0.056 0.000 1.053 132 V CA 0.158 62.481 62.300 0.039 0.000 1.186 132 V CB -0.116 31.723 31.823 0.026 0.000 0.895 132 V HN 0.774 nan 8.190 nan 0.000 0.490 133 C N 6.362 125.693 119.300 0.051 0.000 2.592 133 C HA 0.411 4.871 4.460 -0.000 0.000 0.408 133 C C 1.630 176.647 174.990 0.044 0.000 1.436 133 C CA 0.639 59.689 59.018 0.054 0.000 1.595 133 C CB -1.786 25.979 27.740 0.041 0.000 2.487 133 C HN 1.532 nan 8.230 nan 0.000 0.610 134 G N 5.463 114.292 108.800 0.050 0.000 2.148 134 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.254 134 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.254 134 G C -0.093 174.829 174.900 0.038 0.000 0.981 134 G CA 0.475 45.598 45.100 0.038 0.000 0.670 134 G HN 1.111 nan 8.290 nan 0.000 0.528 135 D N 0.515 120.944 120.400 0.047 0.000 2.382 135 D HA 0.314 4.954 4.640 -0.000 0.000 0.240 135 D C 0.372 176.698 176.300 0.043 0.000 1.146 135 D CA 0.415 54.440 54.000 0.041 0.000 0.897 135 D CB 0.465 41.291 40.800 0.043 0.000 1.197 135 D HN 0.058 nan 8.370 nan 0.000 0.432 136 T N 2.016 116.590 114.554 0.033 0.000 2.853 136 T HA 0.105 4.455 4.350 -0.000 0.000 0.298 136 T C 0.198 174.921 174.700 0.038 0.000 0.978 136 T CA -0.036 62.082 62.100 0.030 0.000 1.152 136 T CB 0.137 69.018 68.868 0.022 0.000 0.914 136 T HN 0.345 nan 8.240 nan 0.000 0.539 137 T N 3.781 118.360 114.554 0.041 0.000 2.888 137 T HA 0.418 4.768 4.350 -0.000 0.000 0.301 137 T C 0.982 175.705 174.700 0.039 0.000 1.001 137 T CA -0.472 61.658 62.100 0.051 0.000 1.147 137 T CB 0.660 69.556 68.868 0.048 0.000 0.931 137 T HN 0.730 nan 8.240 nan 0.000 0.541 138 G N 0.724 109.549 108.800 0.042 0.000 2.667 138 G HA2 0.450 4.410 3.960 -0.000 0.000 0.310 138 G HA3 0.450 4.410 3.960 -0.000 0.000 0.310 138 G C 1.027 175.945 174.900 0.031 0.000 1.259 138 G CA -0.440 44.678 45.100 0.030 0.000 1.019 138 G HN 0.661 nan 8.290 nan 0.000 0.496 139 S N -1.261 114.453 115.700 0.023 0.000 2.474 139 S HA 0.126 4.596 4.470 -0.000 0.000 0.235 139 S C 1.033 175.647 174.600 0.024 0.000 0.997 139 S CA 0.677 58.890 58.200 0.021 0.000 0.949 139 S CB -0.021 63.188 63.200 0.014 0.000 0.766 139 S HN 0.348 nan 8.310 nan 0.000 0.517 140 S N -0.236 115.477 115.700 0.021 0.000 2.599 140 S HA 0.757 5.227 4.470 -0.000 0.000 0.294 140 S C -1.218 173.393 174.600 0.018 0.000 1.094 140 S CA -0.629 57.580 58.200 0.015 0.000 0.931 140 S CB 2.158 65.357 63.200 -0.002 0.000 1.093 140 S HN 0.287 nan 8.310 nan 0.000 0.488 141 V N 1.813 121.728 119.914 0.003 0.000 2.841 141 V HA 0.726 4.846 4.120 -0.000 0.000 0.310 141 V C -1.113 174.913 176.094 -0.114 0.000 1.090 141 V CA -0.146 62.142 62.300 -0.020 0.000 0.930 141 V CB 2.291 34.150 31.823 0.060 0.000 1.014 141 V HN 0.889 nan 8.190 nan 0.000 0.425 142 T N 7.537 122.009 114.554 -0.136 0.000 2.779 142 T HA 0.677 5.027 4.350 -0.000 0.000 0.280 142 T C -0.889 173.659 174.700 -0.254 0.000 0.987 142 T CA -0.264 61.732 62.100 -0.173 0.000 0.966 142 T CB 1.122 69.940 68.868 -0.083 0.000 0.933 142 T HN 0.403 nan 8.240 nan 0.000 0.442 143 L N 2.277 123.288 121.223 -0.353 0.000 2.313 143 L HA 0.932 5.272 4.340 -0.000 0.000 0.268 143 L C 0.721 177.494 176.870 -0.163 0.000 1.010 143 L CA -0.350 54.267 54.840 -0.371 0.000 0.814 143 L CB 1.611 43.310 42.059 -0.600 0.000 1.304 143 L HN 0.827 nan 8.230 nan 0.000 0.441 144 G N -1.055 107.760 108.800 0.025 0.000 2.694 144 G HA2 0.582 4.542 3.960 -0.000 0.000 0.290 144 G HA3 0.582 4.542 3.960 -0.000 0.000 0.290 144 G C -2.012 173.111 174.900 0.371 0.000 1.386 144 G CA -0.418 44.818 45.100 0.226 0.000 0.872 144 G HN 0.654 nan 8.290 nan 0.000 0.475 145 c N 0.876 119.684 118.600 0.346 0.000 2.516 145 c HA 0.693 5.263 4.570 -0.000 0.000 0.338 145 c C -1.115 173.048 174.090 0.122 0.000 1.132 145 c CA -0.727 55.702 56.329 0.166 0.000 1.310 145 c CB 0.133 42.595 42.510 -0.080 0.000 1.898 145 c HN 0.822 nan 8.230 nan 0.000 0.452 146 L N 7.079 128.371 121.223 0.115 0.000 2.287 146 L HA 0.785 5.125 4.340 -0.000 0.000 0.287 146 L C -0.749 176.143 176.870 0.037 0.000 1.022 146 L CA 0.042 54.956 54.840 0.124 0.000 0.814 146 L CB 1.671 43.854 42.059 0.207 0.000 1.217 146 L HN 0.515 nan 8.230 nan 0.000 0.420 147 V N 5.586 125.517 119.914 0.029 0.000 2.313 147 V HA 0.479 4.599 4.120 -0.000 0.000 0.278 147 V C -0.087 176.072 176.094 0.107 0.000 1.017 147 V CA -0.655 61.623 62.300 -0.037 0.000 0.823 147 V CB 0.950 32.713 31.823 -0.100 0.000 1.010 147 V HN 0.765 nan 8.190 nan 0.000 0.443 148 K N 3.115 123.551 120.400 0.059 0.000 2.259 148 K HA 0.675 4.995 4.320 -0.000 0.000 0.249 148 K C 0.576 177.269 176.600 0.154 0.000 0.942 148 K CA 0.044 56.421 56.287 0.149 0.000 0.816 148 K CB 1.793 34.400 32.500 0.178 0.000 1.155 148 K HN 0.943 nan 8.250 nan 0.000 0.428 149 G N 3.392 112.276 108.800 0.141 0.000 2.370 149 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.295 149 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.295 149 G C -0.970 174.017 174.900 0.145 0.000 1.045 149 G CA 0.960 46.116 45.100 0.093 0.000 1.199 149 G HN 0.622 nan 8.290 nan 0.000 0.513 150 Y N -1.536 118.794 120.300 0.050 0.000 2.605 150 Y HA 0.888 5.437 4.550 -0.001 0.000 0.343 150 Y C -0.747 175.298 175.900 0.241 0.000 1.036 150 Y CA -3.256 54.851 58.100 0.012 0.000 1.065 150 Y CB 1.549 39.846 38.460 -0.272 0.000 1.288 150 Y HN 0.566 nan 8.280 nan 0.000 0.481 151 F N 3.281 123.370 119.950 0.231 0.000 2.654 151 F HA 0.634 5.160 4.527 -0.000 0.000 0.314 151 F C -3.006 173.038 175.800 0.406 0.000 1.116 151 F CA -1.845 56.324 58.000 0.281 0.000 1.017 151 F CB 2.378 41.444 39.000 0.108 0.000 1.285 151 F HN 0.474 nan 8.300 nan 0.000 0.448 152 P HA 0.263 nan 4.420 nan 0.000 0.321 152 P C -1.013 176.233 177.300 -0.090 0.000 1.304 152 P CA -0.227 62.346 63.100 -0.878 0.000 0.759 152 P CB 1.290 32.474 31.700 -0.861 0.000 1.385 153 E N 0.046 120.086 120.200 -0.267 0.000 2.349 153 E HA 0.326 4.676 4.350 -0.000 0.000 0.262 153 E C -1.811 174.749 176.600 -0.067 0.000 1.088 153 E CA -1.200 55.106 56.400 -0.158 0.000 0.899 153 E CB 0.367 29.800 29.700 -0.444 0.000 1.044 153 E HN 0.425 nan 8.360 nan 0.000 0.420 154 P HA 0.352 nan 4.420 nan 0.000 0.293 154 P C -0.944 176.386 177.300 0.050 0.000 1.305 154 P CA -0.571 62.532 63.100 0.003 0.000 0.874 154 P CB 1.416 33.089 31.700 -0.046 0.000 1.288 155 V N -4.393 115.488 119.914 -0.056 0.000 2.960 155 V HA 0.763 4.883 4.120 -0.000 0.000 0.315 155 V C -0.491 175.531 176.094 -0.119 0.000 1.087 155 V CA -0.582 61.627 62.300 -0.151 0.000 0.982 155 V CB 1.440 32.979 31.823 -0.473 0.000 1.039 155 V HN 0.478 nan 8.190 nan 0.000 0.437 156 T N 4.266 118.749 114.554 -0.118 0.000 2.833 156 T HA 0.572 4.922 4.350 -0.000 0.000 0.297 156 T C -0.661 173.958 174.700 -0.135 0.000 1.015 156 T CA -0.083 61.956 62.100 -0.101 0.000 0.963 156 T CB 0.868 69.691 68.868 -0.075 0.000 0.955 156 T HN 0.816 nan 8.240 nan 0.000 0.449 157 L N 4.710 125.847 121.223 -0.143 0.000 2.307 157 L HA 0.810 5.150 4.340 -0.000 0.000 0.284 157 L C 0.055 176.805 176.870 -0.201 0.000 1.023 157 L CA -0.179 54.535 54.840 -0.210 0.000 0.810 157 L CB 1.251 43.175 42.059 -0.224 0.000 1.231 157 L HN 0.762 nan 8.230 nan 0.000 0.423 158 T N -0.638 113.754 114.554 -0.269 0.000 2.865 158 T HA 0.544 4.894 4.350 -0.000 0.000 0.294 158 T C -1.366 173.143 174.700 -0.319 0.000 1.119 158 T CA -0.681 61.311 62.100 -0.180 0.000 1.007 158 T CB 1.143 69.966 68.868 -0.075 0.000 1.225 158 T HN 0.544 nan 8.240 nan 0.000 0.515 159 W N 0.904 122.189 121.300 -0.025 0.000 2.532 159 W HA 0.563 5.223 4.660 0.001 0.000 0.321 159 W C -0.022 176.491 176.519 -0.010 0.000 1.037 159 W CA -0.322 57.012 57.345 -0.018 0.000 1.220 159 W CB 1.021 30.465 29.460 -0.026 0.000 1.361 159 W HN 0.822 nan 8.180 nan 0.000 0.468 160 N N 2.005 120.833 118.700 0.213 0.000 2.725 160 N HA -0.241 4.499 4.740 -0.000 0.000 0.251 160 N C 0.203 175.759 175.510 0.077 0.000 1.031 160 N CA 1.643 54.773 53.050 0.133 0.000 0.720 160 N CB -1.632 36.940 38.487 0.141 0.000 0.930 160 N HN 0.530 nan 8.380 nan 0.000 0.543 161 S N -3.130 112.593 115.700 0.038 0.000 3.521 161 S HA -0.163 4.307 4.470 -0.000 0.000 0.328 161 S C 1.418 176.030 174.600 0.020 0.000 1.165 161 S CA 1.788 59.995 58.200 0.012 0.000 0.941 161 S CB -1.559 61.649 63.200 0.013 0.000 0.951 161 S HN 1.677 nan 8.310 nan 0.000 0.539 162 G N -0.790 108.035 108.800 0.041 0.000 2.213 162 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.236 162 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.236 162 G C 0.881 175.811 174.900 0.051 0.000 0.991 162 G CA 0.660 45.785 45.100 0.042 0.000 0.629 162 G HN 0.828 nan 8.290 nan 0.000 0.517 163 S N -0.624 115.109 115.700 0.056 0.000 2.382 163 S HA 0.087 4.557 4.470 -0.000 0.000 0.228 163 S C 0.935 175.565 174.600 0.050 0.000 1.027 163 S CA 1.236 59.464 58.200 0.047 0.000 0.991 163 S CB 0.011 63.240 63.200 0.047 0.000 0.823 163 S HN 0.713 nan 8.310 nan 0.000 0.469 164 L N 2.248 123.520 121.223 0.082 0.000 2.259 164 L HA 0.375 4.715 4.340 -0.000 0.000 0.288 164 L C 0.691 177.599 176.870 0.063 0.000 1.051 164 L CA 0.012 54.888 54.840 0.059 0.000 0.824 164 L CB 0.793 42.895 42.059 0.071 0.000 1.206 164 L HN 0.100 nan 8.230 nan 0.000 0.429 165 S N 0.315 116.022 115.700 0.012 0.000 2.593 165 S HA 0.194 4.664 4.470 -0.000 0.000 0.235 165 S C 0.549 175.114 174.600 -0.059 0.000 1.059 165 S CA 0.213 58.413 58.200 0.001 0.000 0.953 165 S CB -0.121 63.081 63.200 0.004 0.000 0.897 165 S HN 0.601 nan 8.310 nan 0.000 0.507 166 S N 0.846 116.500 115.700 -0.076 0.000 2.610 166 S HA 0.637 5.107 4.470 -0.000 0.000 0.273 166 S C 1.188 175.693 174.600 -0.159 0.000 1.274 166 S CA 0.062 58.198 58.200 -0.106 0.000 1.023 166 S CB 0.632 63.786 63.200 -0.076 0.000 0.962 166 S HN 1.536 nan 8.310 nan 0.000 0.523 167 G N 0.161 108.841 108.800 -0.200 0.000 2.148 167 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.254 167 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.254 167 G C -0.085 174.612 174.900 -0.338 0.000 0.981 167 G CA 0.103 45.060 45.100 -0.238 0.000 0.670 167 G HN 1.061 nan 8.290 nan 0.000 0.528 168 V N 0.125 119.816 119.914 -0.372 0.000 2.472 168 V HA 0.656 4.776 4.120 -0.000 0.000 0.290 168 V C 0.015 175.833 176.094 -0.460 0.000 1.037 168 V CA -0.656 61.450 62.300 -0.324 0.000 0.908 168 V CB 1.677 33.426 31.823 -0.123 0.000 0.985 168 V HN 0.400 nan 8.190 nan 0.000 0.454 169 H N 1.243 120.257 119.070 -0.094 0.000 2.970 169 H HA 0.425 4.982 4.556 0.001 0.000 0.315 169 H C -0.509 174.614 175.328 -0.341 0.000 0.992 169 H CA -0.355 55.520 56.048 -0.288 0.000 1.363 169 H CB 1.459 30.996 29.762 -0.374 0.000 1.532 169 H HN 0.607 nan 8.280 nan 0.000 0.514 170 T N 4.655 119.099 114.554 -0.183 0.000 2.753 170 T HA 0.232 4.582 4.350 -0.000 0.000 0.297 170 T C -0.224 174.351 174.700 -0.208 0.000 0.981 170 T CA -0.585 61.472 62.100 -0.071 0.000 0.956 170 T CB -0.094 68.784 68.868 0.017 0.000 0.936 170 T HN 0.220 nan 8.240 nan 0.000 0.463 171 F N 3.863 123.873 119.950 0.099 0.000 2.399 171 F HA 0.364 4.890 4.527 -0.001 0.000 0.342 171 F C -1.693 174.141 175.800 0.056 0.000 1.106 171 F CA -2.624 55.418 58.000 0.070 0.000 1.196 171 F CB -0.200 38.837 39.000 0.062 0.000 1.163 171 F HN 0.324 nan 8.300 nan 0.000 0.547 172 P HA 0.076 nan 4.420 nan 0.000 0.262 172 P C -0.660 176.723 177.300 0.139 0.000 1.182 172 P CA -0.065 63.103 63.100 0.115 0.000 0.761 172 P CB 0.373 32.124 31.700 0.086 0.000 0.795 173 A N 3.301 126.182 122.820 0.102 0.000 2.466 173 A HA 0.338 4.658 4.320 -0.000 0.000 0.238 173 A C -0.062 177.619 177.584 0.163 0.000 1.074 173 A CA 0.099 52.215 52.037 0.131 0.000 0.774 173 A CB 0.097 19.125 19.000 0.046 0.000 1.015 173 A HN 0.393 nan 8.150 nan 0.000 0.498 174 V N 2.233 122.273 119.914 0.209 0.000 2.735 174 V HA 0.428 4.548 4.120 -0.000 0.000 0.310 174 V C -0.564 175.648 176.094 0.196 0.000 1.061 174 V CA -0.588 61.824 62.300 0.187 0.000 0.913 174 V CB 1.652 33.535 31.823 0.100 0.000 1.005 174 V HN 0.843 nan 8.190 nan 0.000 0.428 175 L N 4.283 125.565 121.223 0.098 0.000 2.272 175 L HA 0.608 4.948 4.340 -0.000 0.000 0.289 175 L C -0.387 176.415 176.870 -0.113 0.000 1.032 175 L CA 0.613 55.347 54.840 -0.177 0.000 0.810 175 L CB 1.072 42.934 42.059 -0.328 0.000 1.205 175 L HN 0.754 nan 8.230 nan 0.000 0.422 176 Q N 3.733 123.455 119.800 -0.131 0.000 2.275 176 Q HA 0.397 4.737 4.340 -0.000 0.000 0.258 176 Q C -0.452 175.491 176.000 -0.095 0.000 0.960 176 Q CA -0.588 55.166 55.803 -0.082 0.000 0.801 176 Q CB 1.876 30.590 28.738 -0.040 0.000 1.302 176 Q HN 0.738 nan 8.270 nan 0.000 0.433 177 S N 2.630 118.276 115.700 -0.091 0.000 3.858 177 S HA -0.151 4.319 4.470 -0.000 0.000 0.356 177 S C 0.023 174.548 174.600 -0.125 0.000 1.013 177 S CA 1.020 59.167 58.200 -0.088 0.000 1.083 177 S CB -1.074 62.090 63.200 -0.061 0.000 0.883 177 S HN 1.026 nan 8.310 nan 0.000 0.475 178 D N -1.751 118.546 120.400 -0.171 0.000 2.978 178 D HA -0.207 4.433 4.640 -0.000 0.000 0.205 178 D C -0.012 176.131 176.300 -0.261 0.000 1.093 178 D CA 1.699 55.553 54.000 -0.244 0.000 1.006 178 D CB -0.880 39.781 40.800 -0.232 0.000 1.116 178 D HN 0.601 nan 8.370 nan 0.000 0.419 179 L N -0.067 121.025 121.223 -0.218 0.000 2.388 179 L HA 0.464 4.804 4.340 -0.000 0.000 0.264 179 L C -0.226 176.466 176.870 -0.298 0.000 0.998 179 L CA -1.021 53.710 54.840 -0.182 0.000 0.817 179 L CB 1.478 43.491 42.059 -0.077 0.000 1.338 179 L HN -0.232 nan 8.230 nan 0.000 0.414 180 Y N 0.335 120.445 120.300 -0.316 0.000 2.307 180 Y HA 0.513 5.063 4.550 -0.001 0.000 0.324 180 Y C 0.385 176.030 175.900 -0.426 0.000 1.238 180 Y CA -0.238 57.552 58.100 -0.517 0.000 1.280 180 Y CB 1.870 39.705 38.460 -1.042 0.000 1.248 180 Y HN 0.381 nan 8.280 nan 0.000 0.508 181 T N 4.427 119.021 114.554 0.066 0.000 2.971 181 T HA 0.613 4.963 4.350 -0.000 0.000 0.304 181 T C -1.554 173.284 174.700 0.230 0.000 1.038 181 T CA -0.676 61.533 62.100 0.182 0.000 1.007 181 T CB 1.148 70.085 68.868 0.115 0.000 1.055 181 T HN 0.468 nan 8.240 nan 0.000 0.451 182 L N 0.657 122.043 121.223 0.271 0.000 2.409 182 L HA 1.049 5.389 4.340 -0.000 0.000 0.255 182 L C -0.571 176.407 176.870 0.180 0.000 1.027 182 L CA -0.915 54.057 54.840 0.220 0.000 0.834 182 L CB 1.688 43.882 42.059 0.225 0.000 1.426 182 L HN 0.686 nan 8.230 nan 0.000 0.411 183 S N -0.255 115.578 115.700 0.222 0.000 2.618 183 S HA 0.926 5.396 4.470 -0.000 0.000 0.277 183 S C -0.753 174.089 174.600 0.404 0.000 1.138 183 S CA -0.275 58.066 58.200 0.235 0.000 0.844 183 S CB 1.369 64.656 63.200 0.145 0.000 1.127 183 S HN 1.311 nan 8.310 nan 0.000 0.474 184 S N 0.482 116.422 115.700 0.399 0.000 2.536 184 S HA 0.768 5.238 4.470 -0.000 0.000 0.271 184 S C -1.027 173.908 174.600 0.558 0.000 1.134 184 S CA -0.287 58.208 58.200 0.492 0.000 0.897 184 S CB 1.335 64.780 63.200 0.408 0.000 1.094 184 S HN 1.581 nan 8.310 nan 0.000 0.473 185 S N 2.412 118.393 115.700 0.468 0.000 2.566 185 S HA 0.866 5.336 4.470 -0.000 0.000 0.298 185 S C -1.023 173.541 174.600 -0.060 0.000 1.083 185 S CA -0.728 57.615 58.200 0.237 0.000 0.978 185 S CB 1.592 64.958 63.200 0.277 0.000 1.073 185 S HN 1.209 nan 8.310 nan 0.000 0.491 186 V N 1.853 121.525 119.914 -0.404 0.000 2.686 186 V HA 0.710 4.830 4.120 -0.000 0.000 0.306 186 V C -1.083 174.758 176.094 -0.422 0.000 1.065 186 V CA -0.080 61.843 62.300 -0.628 0.000 0.894 186 V CB 2.136 33.135 31.823 -1.373 0.000 1.004 186 V HN 1.139 nan 8.190 nan 0.000 0.424 187 T N 6.411 120.794 114.554 -0.286 0.000 2.792 187 T HA 0.739 5.089 4.350 -0.000 0.000 0.280 187 T C -0.488 174.112 174.700 -0.167 0.000 0.990 187 T CA -0.294 61.694 62.100 -0.188 0.000 0.960 187 T CB 1.351 70.162 68.868 -0.095 0.000 0.939 187 T HN 1.120 nan 8.240 nan 0.000 0.439 188 V N 0.257 120.091 119.914 -0.132 0.000 3.160 188 V HA 0.871 4.991 4.120 -0.000 0.000 0.310 188 V C 0.293 176.375 176.094 -0.020 0.000 1.181 188 V CA -1.331 60.924 62.300 -0.075 0.000 1.047 188 V CB 1.343 33.128 31.823 -0.064 0.000 1.068 188 V HN 0.893 nan 8.190 nan 0.000 0.441 189 T N -0.626 113.930 114.554 0.004 0.000 2.860 189 T HA 0.245 4.595 4.350 -0.000 0.000 0.299 189 T C 1.247 175.985 174.700 0.063 0.000 1.045 189 T CA 0.348 62.462 62.100 0.024 0.000 1.071 189 T CB 0.955 69.834 68.868 0.019 0.000 0.985 189 T HN 1.715 nan 8.240 nan 0.000 0.537 190 S N 0.355 116.096 115.700 0.068 0.000 2.547 190 S HA -0.077 4.393 4.470 -0.000 0.000 0.235 190 S C 1.871 176.519 174.600 0.081 0.000 0.980 190 S CA 0.456 58.719 58.200 0.104 0.000 0.941 190 S CB -0.799 62.452 63.200 0.085 0.000 0.763 190 S HN 0.944 nan 8.310 nan 0.000 0.532 191 S N 0.216 115.949 115.700 0.055 0.000 2.524 191 S HA 0.066 4.536 4.470 -0.000 0.000 0.216 191 S C 1.447 176.072 174.600 0.042 0.000 0.987 191 S CA 0.433 58.653 58.200 0.034 0.000 0.909 191 S CB -0.569 62.643 63.200 0.020 0.000 0.781 191 S HN 0.469 nan 8.310 nan 0.000 0.521 192 T N 0.144 114.743 114.554 0.075 0.000 2.976 192 T HA 0.171 4.521 4.350 -0.000 0.000 0.257 192 T C -0.197 174.600 174.700 0.162 0.000 1.051 192 T CA 0.395 62.550 62.100 0.092 0.000 1.141 192 T CB -0.073 68.844 68.868 0.081 0.000 0.881 192 T HN 0.653 nan 8.240 nan 0.000 0.461 193 W N 2.828 124.117 121.300 -0.018 0.000 2.819 193 W HA 0.440 5.099 4.660 -0.000 0.000 0.337 193 W C -2.353 174.163 176.519 -0.006 0.000 1.077 193 W CA -2.276 55.062 57.345 -0.011 0.000 1.226 193 W CB 1.703 31.151 29.460 -0.020 0.000 1.419 193 W HN -0.223 nan 8.180 nan 0.000 0.502 194 P HA -0.067 nan 4.420 nan 0.000 0.249 194 P C 1.313 178.325 177.300 -0.480 0.000 1.229 194 P CA 0.881 63.221 63.100 -1.267 0.000 0.788 194 P CB 0.594 31.445 31.700 -1.415 0.000 1.072 195 S N -0.154 115.404 115.700 -0.237 0.000 2.365 195 S HA -0.167 4.303 4.470 -0.000 0.000 0.225 195 S C 1.040 175.599 174.600 -0.068 0.000 1.039 195 S CA 1.208 59.337 58.200 -0.119 0.000 1.033 195 S CB -0.361 62.805 63.200 -0.057 0.000 0.887 195 S HN 0.317 nan 8.310 nan 0.000 0.447 196 Q N 0.556 120.347 119.800 -0.014 0.000 2.248 196 Q HA 0.500 4.840 4.340 -0.000 0.000 0.263 196 Q C -0.759 175.297 176.000 0.093 0.000 1.007 196 Q CA -0.553 55.272 55.803 0.037 0.000 0.877 196 Q CB 1.675 30.449 28.738 0.059 0.000 1.315 196 Q HN 0.269 nan 8.270 nan 0.000 0.454 197 S N 1.063 116.823 115.700 0.100 0.000 2.548 197 S HA 0.426 4.896 4.470 -0.000 0.000 0.277 197 S C -0.551 174.170 174.600 0.202 0.000 1.315 197 S CA -0.365 57.924 58.200 0.148 0.000 1.050 197 S CB 0.065 63.327 63.200 0.103 0.000 0.918 197 S HN 0.427 nan 8.310 nan 0.000 0.497 198 I N 4.135 124.874 120.570 0.281 0.000 2.478 198 I HA 0.306 4.476 4.170 -0.000 0.000 0.287 198 I C -0.512 175.791 176.117 0.309 0.000 1.042 198 I CA -0.373 61.094 61.300 0.277 0.000 1.067 198 I CB 2.392 40.525 38.000 0.220 0.000 1.233 198 I HN 0.516 nan 8.210 nan 0.000 0.431 199 T N 4.202 118.935 114.554 0.297 0.000 2.876 199 T HA 0.247 4.597 4.350 -0.000 0.000 0.289 199 T C -0.941 173.829 174.700 0.117 0.000 1.014 199 T CA -0.389 61.833 62.100 0.204 0.000 0.986 199 T CB 1.944 70.877 68.868 0.107 0.000 1.021 199 T HN 0.598 nan 8.240 nan 0.000 0.458 200 c N 4.053 122.579 118.600 -0.122 0.000 2.307 200 c HA 0.604 5.174 4.570 -0.000 0.000 0.340 200 c C -0.332 173.553 174.090 -0.341 0.000 1.275 200 c CA -0.733 55.248 56.329 -0.579 0.000 1.811 200 c CB -1.588 40.504 42.510 -0.697 0.000 2.372 200 c HN 0.927 nan 8.230 nan 0.000 0.531 201 N N 3.889 122.379 118.700 -0.350 0.000 2.392 201 N HA 0.616 5.356 4.740 -0.000 0.000 0.283 201 N C -1.364 174.003 175.510 -0.238 0.000 1.003 201 N CA -0.546 52.373 53.050 -0.217 0.000 0.892 201 N CB 1.822 40.224 38.487 -0.141 0.000 1.193 201 N HN 0.406 nan 8.380 nan 0.000 0.487 202 V N 1.030 120.825 119.914 -0.197 0.000 2.444 202 V HA 0.791 4.911 4.120 -0.000 0.000 0.294 202 V C -0.378 175.630 176.094 -0.143 0.000 1.022 202 V CA -0.815 61.366 62.300 -0.198 0.000 0.850 202 V CB 1.252 32.935 31.823 -0.233 0.000 0.992 202 V HN 0.829 nan 8.190 nan 0.000 0.426 203 A N 3.140 125.886 122.820 -0.123 0.000 2.330 203 A HA 0.786 5.106 4.320 -0.000 0.000 0.327 203 A C -0.878 176.684 177.584 -0.037 0.000 1.155 203 A CA -0.434 51.559 52.037 -0.074 0.000 0.803 203 A CB 0.765 19.724 19.000 -0.068 0.000 1.208 203 A HN 0.999 nan 8.150 nan 0.000 0.477 204 H N 4.228 123.217 119.070 -0.135 0.000 2.716 204 H HA 0.375 4.931 4.556 0.000 0.000 0.260 204 H C -2.118 173.166 175.328 -0.073 0.000 1.280 204 H CA -1.883 54.086 56.048 -0.132 0.000 1.506 204 H CB 1.385 31.060 29.762 -0.145 0.000 1.514 204 H HN 0.354 nan 8.280 nan 0.000 0.502 205 P HA -0.268 nan 4.420 nan 0.000 0.216 205 P C 1.388 178.517 177.300 -0.286 0.000 1.157 205 P CA 2.063 65.040 63.100 -0.205 0.000 0.880 205 P CB 0.141 31.755 31.700 -0.143 0.000 0.791 206 A N 0.687 123.220 122.820 -0.478 0.000 1.958 206 A HA -0.217 4.103 4.320 -0.000 0.000 0.221 206 A C 2.249 179.691 177.584 -0.237 0.000 1.178 206 A CA 2.954 54.773 52.037 -0.362 0.000 0.642 206 A CB -1.496 17.261 19.000 -0.404 0.000 0.816 206 A HN 0.478 nan 8.150 nan 0.000 0.453 207 S N -2.750 112.783 115.700 -0.279 0.000 2.554 207 S HA 0.331 4.801 4.470 -0.000 0.000 0.226 207 S C 0.542 175.130 174.600 -0.021 0.000 0.980 207 S CA 0.769 58.952 58.200 -0.029 0.000 0.939 207 S CB -0.152 63.148 63.200 0.168 0.000 0.832 207 S HN 0.835 nan 8.310 nan 0.000 0.486 208 S N 1.604 117.262 115.700 -0.070 0.000 3.581 208 S HA -0.141 4.329 4.470 -0.000 0.000 0.354 208 S C 0.367 174.959 174.600 -0.013 0.000 1.059 208 S CA 1.040 59.216 58.200 -0.041 0.000 1.060 208 S CB -2.554 60.629 63.200 -0.028 0.000 0.908 208 S HN 1.114 nan 8.310 nan 0.000 0.475 209 T N -1.367 113.191 114.554 0.007 0.000 2.859 209 T HA 0.760 5.110 4.350 -0.000 0.000 0.281 209 T C -0.740 173.956 174.700 -0.007 0.000 1.005 209 T CA -0.869 61.240 62.100 0.015 0.000 1.025 209 T CB 1.791 70.686 68.868 0.045 0.000 0.977 209 T HN 0.038 nan 8.240 nan 0.000 0.458 210 K N 2.157 122.543 120.400 -0.024 0.000 2.640 210 K HA 0.620 4.940 4.320 -0.000 0.000 0.245 210 K C -1.295 175.276 176.600 -0.048 0.000 0.962 210 K CA -0.495 55.767 56.287 -0.041 0.000 0.896 210 K CB 1.852 34.331 32.500 -0.036 0.000 1.147 210 K HN 0.597 nan 8.250 nan 0.000 0.445 211 V N 2.449 122.320 119.914 -0.071 0.000 2.628 211 V HA 0.514 4.634 4.120 -0.000 0.000 0.306 211 V C -0.664 175.377 176.094 -0.087 0.000 1.045 211 V CA -0.877 61.379 62.300 -0.074 0.000 0.905 211 V CB 2.075 33.844 31.823 -0.090 0.000 0.997 211 V HN 0.627 nan 8.190 nan 0.000 0.436 212 D N 3.004 123.367 120.400 -0.063 0.000 2.498 212 D HA 0.590 5.230 4.640 -0.000 0.000 0.247 212 D C -0.747 175.530 176.300 -0.039 0.000 1.070 212 D CA -0.665 53.300 54.000 -0.060 0.000 0.842 212 D CB 2.617 43.399 40.800 -0.031 0.000 1.361 212 D HN 0.266 nan 8.370 nan 0.000 0.484 213 K N 1.456 121.832 120.400 -0.041 0.000 2.545 213 K HA 0.279 4.599 4.320 -0.000 0.000 0.252 213 K C -0.600 176.034 176.600 0.057 0.000 0.948 213 K CA -0.541 55.749 56.287 0.005 0.000 0.827 213 K CB 1.677 34.173 32.500 -0.007 0.000 1.128 213 K HN 0.080 nan 8.250 nan 0.000 0.429 214 K N 2.909 123.363 120.400 0.091 0.000 2.237 214 K HA 0.359 4.679 4.320 -0.000 0.000 0.270 214 K C -0.038 176.677 176.600 0.193 0.000 1.015 214 K CA -0.468 55.906 56.287 0.145 0.000 0.949 214 K CB 0.715 33.291 32.500 0.127 0.000 0.976 214 K HN 0.340 nan 8.250 nan 0.000 0.472 215 I N 2.948 123.684 120.570 0.277 0.000 2.362 215 I HA 0.298 4.468 4.170 -0.000 0.000 0.289 215 I C 0.025 176.473 176.117 0.552 0.000 0.994 215 I CA -0.401 61.092 61.300 0.323 0.000 1.158 215 I CB 1.150 39.274 38.000 0.206 0.000 1.315 215 I HN 0.579 nan 8.210 nan 0.000 0.451 216 E N 6.200 126.680 120.200 0.467 0.000 2.369 216 E HA 0.525 4.875 4.350 -0.000 0.000 0.270 216 E C -2.532 174.329 176.600 0.436 0.000 0.909 216 E CA -1.912 54.737 56.400 0.415 0.000 0.775 216 E CB 2.074 31.872 29.700 0.163 0.000 1.270 216 E HN 0.234 nan 8.360 nan 0.000 0.445 217 P HA 0.053 nan 4.420 nan 0.000 0.266 217 P C -0.039 177.356 177.300 0.158 0.000 1.193 217 P CA 0.297 63.536 63.100 0.231 0.000 0.770 217 P CB 0.619 32.313 31.700 -0.010 0.000 0.836 218 R N 0.000 120.592 120.500 0.153 0.000 2.786 218 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 218 R CA 0.000 56.158 56.100 0.097 0.000 0.921 218 R CB 0.000 30.351 30.300 0.085 0.000 0.687 218 R HN 0.000 nan 8.270 nan 0.000 0.535