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 3gts_1_B DATA FIRST_RESID 2 DATA SEQUENCE ATFVRNAWYV AALPEELSEK PLGRTILDTP LALYRQPDGV VAALLDICPH DATA SEQUENCE RFAPLSDGIL VNGHLQCPYH GLEFDGGGQC VHNPHGNGAR PASLNVRSFP DATA SEQUENCE VVERDALIWI WPGDPALADP GAIPDFGCRV DPAYRTVGGY GHVDCNYKLL DATA SEQUENCE VDNLMDLGHA QYVHRANAQT DAFDRLEREV IVGDGEIQAL MKIPGGTPSV DATA SEQUENCE LMAKFLRGAN TPVDAWNDIR WNKVSAMLNF IAVAPEGTPK EQSIHSRGTH DATA SEQUENCE ILTPETEASC HYFFGSSRNF GIDDPEMDGV LRSWQAQALV KEDKVVVEAI DATA SEQUENCE ERRRAYVEAN GIRPAMLSCD EAAVRVSREI EKLEQLEAAR L 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.279 177.584 -0.508 0.000 1.274 2 A CA 0.000 51.812 52.037 -0.375 0.000 0.836 2 A CB 0.000 18.887 19.000 -0.188 0.000 0.831 3 T N 1.642 115.799 114.554 -0.661 0.000 2.910 3 T HA 0.662 5.012 4.350 0.000 0.000 0.323 3 T C -0.878 173.531 174.700 -0.485 0.000 1.091 3 T CA 0.279 62.129 62.100 -0.416 0.000 0.960 3 T CB -0.592 68.150 68.868 -0.210 0.000 1.024 3 T HN 0.236 nan 8.240 nan 0.000 0.509 4 F N 0.515 120.495 119.950 0.050 0.000 2.603 4 F HA 0.560 5.087 4.527 0.000 0.000 0.317 4 F C -0.067 175.766 175.800 0.055 0.000 1.066 4 F CA -1.541 56.487 58.000 0.046 0.000 0.941 4 F CB 1.699 40.667 39.000 -0.053 0.000 1.291 4 F HN 0.015 nan 8.300 nan 0.000 0.472 5 V N 3.127 123.231 119.914 0.318 0.000 2.304 5 V HA 0.252 4.372 4.120 0.000 0.000 0.262 5 V C 0.796 176.982 176.094 0.155 0.000 1.061 5 V CA -0.288 62.138 62.300 0.210 0.000 0.872 5 V CB 0.643 32.606 31.823 0.232 0.000 1.077 5 V HN 0.736 nan 8.190 nan 0.000 0.480 6 R N 2.124 122.655 120.500 0.051 0.000 2.115 6 R HA 0.035 4.375 4.340 0.000 0.000 0.226 6 R C 0.373 176.470 176.300 -0.339 0.000 1.100 6 R CA 0.568 56.619 56.100 -0.082 0.000 0.980 6 R CB 0.073 30.347 30.300 -0.043 0.000 0.875 6 R HN 0.550 nan 8.270 nan 0.000 0.445 7 N N 1.347 119.864 118.700 -0.306 0.000 2.895 7 N HA 0.232 4.972 4.740 0.000 0.000 0.277 7 N C -0.923 174.054 175.510 -0.889 0.000 1.185 7 N CA 0.256 52.953 53.050 -0.588 0.000 1.106 7 N CB 1.142 39.624 38.487 -0.008 0.000 1.422 7 N HN 0.209 nan 8.380 nan 0.000 0.521 8 A N 0.572 122.488 122.820 -1.506 0.000 2.583 8 A HA 0.434 4.755 4.320 0.000 0.000 0.292 8 A C -1.789 175.354 177.584 -0.735 0.000 1.045 8 A CA -0.910 50.590 52.037 -0.895 0.000 0.672 8 A CB 0.573 19.304 19.000 -0.448 0.000 1.283 8 A HN 0.342 nan 8.150 nan 0.000 0.419 9 W N 0.466 121.682 121.300 -0.140 0.000 2.287 9 W HA 0.615 5.275 4.660 0.000 0.000 0.313 9 W C -0.619 175.944 176.519 0.073 0.000 1.267 9 W CA 0.772 58.206 57.345 0.149 0.000 1.201 9 W CB 0.711 30.255 29.460 0.140 0.000 1.196 9 W HN 0.578 nan 8.180 nan 0.000 0.536 10 Y N 1.215 121.825 120.300 0.516 0.000 2.499 10 Y HA 0.470 5.020 4.550 0.000 0.000 0.347 10 Y C -0.022 175.932 175.900 0.091 0.000 0.987 10 Y CA -1.398 56.873 58.100 0.283 0.000 1.044 10 Y CB 1.271 39.753 38.460 0.037 0.000 1.245 10 Y HN -0.073 nan 8.280 nan 0.000 0.461 11 V N 2.876 122.673 119.914 -0.196 0.000 2.508 11 V HA 0.260 4.380 4.120 0.000 0.000 0.281 11 V C 0.563 176.362 176.094 -0.491 0.000 1.041 11 V CA 0.514 62.365 62.300 -0.749 0.000 1.016 11 V CB 0.855 31.959 31.823 -1.199 0.000 0.984 11 V HN 1.049 nan 8.190 nan 0.000 0.478 12 A N 4.063 126.604 122.820 -0.464 0.000 2.140 12 A HA 0.811 5.131 4.320 0.000 0.000 0.209 12 A C 0.818 178.204 177.584 -0.330 0.000 1.181 12 A CA 0.760 52.630 52.037 -0.279 0.000 0.824 12 A CB 0.265 19.158 19.000 -0.179 0.000 0.879 12 A HN 1.295 nan 8.150 nan 0.000 0.480 13 A N -1.364 121.094 122.820 -0.604 0.000 2.567 13 A HA 0.583 4.903 4.320 0.000 0.000 0.291 13 A C -1.413 175.883 177.584 -0.480 0.000 1.048 13 A CA -0.586 51.214 52.037 -0.395 0.000 0.661 13 A CB 0.040 18.917 19.000 -0.206 0.000 1.288 13 A HN 0.228 nan 8.150 nan 0.000 0.424 14 L N 0.855 121.943 121.223 -0.225 0.000 2.357 14 L HA 0.361 4.701 4.340 0.000 0.000 0.273 14 L C -1.569 175.207 176.870 -0.156 0.000 1.080 14 L CA -1.996 52.725 54.840 -0.198 0.000 0.803 14 L CB 1.587 43.601 42.059 -0.076 0.000 1.174 14 L HN 0.517 nan 8.230 nan 0.000 0.443 15 P HA -0.229 nan 4.420 nan 0.000 0.216 15 P C 1.099 178.354 177.300 -0.074 0.000 1.154 15 P CA 1.169 64.208 63.100 -0.102 0.000 0.865 15 P CB 0.065 31.715 31.700 -0.084 0.000 0.789 16 E N 0.348 120.508 120.200 -0.067 0.000 2.401 16 E HA -0.201 4.149 4.350 0.000 0.000 0.199 16 E C 1.299 177.868 176.600 -0.051 0.000 1.023 16 E CA 1.145 57.515 56.400 -0.050 0.000 0.859 16 E CB -0.851 28.823 29.700 -0.044 0.000 0.780 16 E HN 0.422 nan 8.360 nan 0.000 0.523 17 E N 0.523 120.683 120.200 -0.067 0.000 2.371 17 E HA 0.130 4.480 4.350 0.000 0.000 0.194 17 E C 0.542 177.105 176.600 -0.063 0.000 1.012 17 E CA 0.086 56.441 56.400 -0.075 0.000 0.860 17 E CB 0.238 29.875 29.700 -0.106 0.000 0.811 17 E HN 0.257 nan 8.360 nan 0.000 0.502 18 L N 0.550 121.741 121.223 -0.053 0.000 2.360 18 L HA 0.369 4.710 4.340 0.000 0.000 0.271 18 L C 0.392 177.259 176.870 -0.005 0.000 1.057 18 L CA -0.547 54.277 54.840 -0.028 0.000 0.803 18 L CB 1.501 43.538 42.059 -0.037 0.000 1.207 18 L HN 0.016 nan 8.230 nan 0.000 0.445 19 S N -0.564 115.152 115.700 0.026 0.000 2.761 19 S HA 0.200 4.670 4.470 0.000 0.000 0.290 19 S C 0.159 174.806 174.600 0.078 0.000 1.222 19 S CA -0.869 57.352 58.200 0.035 0.000 0.954 19 S CB 1.133 64.341 63.200 0.014 0.000 1.281 19 S HN 0.600 nan 8.310 nan 0.000 0.527 20 E N 0.542 120.777 120.200 0.058 0.000 2.418 20 E HA 0.020 4.370 4.350 0.000 0.000 0.197 20 E C 0.286 176.901 176.600 0.025 0.000 1.026 20 E CA 0.425 56.863 56.400 0.062 0.000 0.862 20 E CB 0.009 29.726 29.700 0.028 0.000 0.799 20 E HN 0.365 nan 8.360 nan 0.000 0.518 21 K N 2.441 122.853 120.400 0.020 0.000 2.267 21 K HA 0.189 4.509 4.320 0.000 0.000 0.282 21 K C -2.659 173.952 176.600 0.018 0.000 1.078 21 K CA -2.250 54.036 56.287 -0.001 0.000 0.903 21 K CB 0.845 33.342 32.500 -0.006 0.000 1.111 21 K HN -0.269 nan 8.250 nan 0.000 0.475 22 P HA -0.080 nan 4.420 nan 0.000 0.266 22 P C -1.076 176.238 177.300 0.023 0.000 1.195 22 P CA -0.313 62.815 63.100 0.047 0.000 0.768 22 P CB 0.447 32.141 31.700 -0.010 0.000 0.838 23 L N 3.086 124.326 121.223 0.028 0.000 2.296 23 L HA 0.676 5.016 4.340 0.000 0.000 0.286 23 L C 0.129 176.984 176.870 -0.026 0.000 1.023 23 L CA -0.153 54.673 54.840 -0.023 0.000 0.812 23 L CB 1.011 43.036 42.059 -0.056 0.000 1.223 23 L HN 0.427 nan 8.230 nan 0.000 0.421 24 G N 4.241 113.019 108.800 -0.036 0.000 2.320 24 G HA2 0.605 4.565 3.960 0.000 0.000 0.300 24 G HA3 0.605 4.565 3.960 0.000 0.000 0.300 24 G C -0.911 173.956 174.900 -0.054 0.000 1.126 24 G CA -0.496 44.584 45.100 -0.034 0.000 0.896 24 G HN 0.743 nan 8.290 nan 0.000 0.436 25 R N 0.992 121.453 120.500 -0.065 0.000 2.626 25 R HA 0.533 4.873 4.340 0.000 0.000 0.274 25 R C -0.856 175.418 176.300 -0.043 0.000 1.031 25 R CA -0.477 55.581 56.100 -0.070 0.000 0.898 25 R CB 1.698 31.889 30.300 -0.182 0.000 1.222 25 R HN 0.453 nan 8.270 nan 0.000 0.455 26 T N 4.948 119.540 114.554 0.064 0.000 2.767 26 T HA 0.504 4.854 4.350 0.000 0.000 0.284 26 T C -0.508 174.244 174.700 0.086 0.000 0.973 26 T CA -0.375 61.749 62.100 0.040 0.000 0.996 26 T CB 0.521 69.415 68.868 0.045 0.000 0.927 26 T HN 0.232 nan 8.240 nan 0.000 0.456 27 I N 4.654 125.160 120.570 -0.106 0.000 2.418 27 I HA 0.308 4.478 4.170 0.000 0.000 0.287 27 I C 0.564 176.435 176.117 -0.410 0.000 1.008 27 I CA -0.944 60.226 61.300 -0.217 0.000 1.104 27 I CB 1.439 39.280 38.000 -0.266 0.000 1.264 27 I HN 0.723 nan 8.210 nan 0.000 0.438 28 L N 6.550 127.366 121.223 -0.679 0.000 3.762 28 L HA -0.259 4.081 4.340 0.000 0.000 0.460 28 L C 0.031 176.581 176.870 -0.533 0.000 1.255 28 L CA 0.357 54.497 54.840 -1.166 0.000 0.783 28 L CB -1.663 39.789 42.059 -1.012 0.000 1.600 28 L HN 0.762 nan 8.230 nan 0.000 0.862 29 D N -1.326 118.923 120.400 -0.251 0.000 3.059 29 D HA -0.141 4.499 4.640 0.000 0.000 0.220 29 D C 0.491 176.770 176.300 -0.035 0.000 1.169 29 D CA 1.814 55.808 54.000 -0.010 0.000 0.902 29 D CB -0.625 40.285 40.800 0.185 0.000 1.116 29 D HN 0.620 nan 8.370 nan 0.000 0.417 30 T N 1.514 116.003 114.554 -0.108 0.000 2.791 30 T HA 0.414 4.764 4.350 0.000 0.000 0.288 30 T C -2.420 172.208 174.700 -0.120 0.000 0.999 30 T CA -1.187 60.856 62.100 -0.094 0.000 0.952 30 T CB 2.790 71.577 68.868 -0.135 0.000 0.938 30 T HN -0.096 nan 8.240 nan 0.000 0.444 31 P HA 0.351 nan 4.420 nan 0.000 0.282 31 P C -0.932 176.317 177.300 -0.085 0.000 1.274 31 P CA -0.374 62.691 63.100 -0.060 0.000 0.770 31 P CB 0.802 32.488 31.700 -0.023 0.000 0.867 32 L N 2.653 123.807 121.223 -0.114 0.000 2.333 32 L HA 0.762 5.102 4.340 0.000 0.000 0.269 32 L C 0.326 177.170 176.870 -0.044 0.000 1.010 32 L CA -1.179 53.587 54.840 -0.124 0.000 0.818 32 L CB 2.147 44.062 42.059 -0.241 0.000 1.306 32 L HN 0.293 nan 8.230 nan 0.000 0.430 33 A N 3.586 126.416 122.820 0.017 0.000 2.267 33 A HA 0.745 5.065 4.320 0.000 0.000 0.315 33 A C -0.811 176.857 177.584 0.140 0.000 1.297 33 A CA -0.379 51.708 52.037 0.083 0.000 0.865 33 A CB 0.355 19.425 19.000 0.117 0.000 1.165 33 A HN 0.612 nan 8.150 nan 0.000 0.513 34 L N 3.757 125.039 121.223 0.099 0.000 2.296 34 L HA 0.733 5.073 4.340 0.000 0.000 0.286 34 L C -0.522 176.446 176.870 0.164 0.000 1.023 34 L CA -0.762 54.112 54.840 0.057 0.000 0.812 34 L CB 0.967 43.002 42.059 -0.039 0.000 1.223 34 L HN 0.846 nan 8.230 nan 0.000 0.421 35 Y N 0.910 121.207 120.300 -0.005 0.000 2.656 35 Y HA 0.641 5.191 4.550 0.000 0.000 0.334 35 Y C -1.126 174.778 175.900 0.007 0.000 1.179 35 Y CA -1.456 56.644 58.100 -0.001 0.000 1.050 35 Y CB 1.475 39.943 38.460 0.014 0.000 1.308 35 Y HN 0.446 nan 8.280 nan 0.000 0.456 36 R N 2.408 122.988 120.500 0.134 0.000 2.295 36 R HA 0.390 4.730 4.340 0.000 0.000 0.324 36 R C -0.954 175.438 176.300 0.153 0.000 0.968 36 R CA -0.433 55.695 56.100 0.046 0.000 0.837 36 R CB 1.153 31.470 30.300 0.029 0.000 1.133 36 R HN 0.928 nan 8.270 nan 0.000 0.450 37 Q N 4.732 124.594 119.800 0.104 0.000 2.471 37 Q HA 0.115 4.455 4.340 0.000 0.000 0.223 37 Q C -1.465 174.578 176.000 0.071 0.000 1.045 37 Q CA -1.633 54.259 55.803 0.148 0.000 0.956 37 Q CB 0.577 29.383 28.738 0.114 0.000 1.249 37 Q HN 0.477 nan 8.270 nan 0.000 0.549 38 P HA -0.226 nan 4.420 nan 0.000 0.217 38 P C 0.338 177.644 177.300 0.009 0.000 1.148 38 P CA 1.630 64.738 63.100 0.013 0.000 0.828 38 P CB 0.044 31.736 31.700 -0.014 0.000 0.783 39 D N -1.335 119.072 120.400 0.011 0.000 2.363 39 D HA 0.054 4.694 4.640 0.000 0.000 0.226 39 D C 1.487 177.791 176.300 0.007 0.000 1.020 39 D CA 0.678 54.683 54.000 0.007 0.000 0.892 39 D CB -0.964 39.842 40.800 0.010 0.000 0.900 39 D HN 0.299 nan 8.370 nan 0.000 0.531 40 G N -0.697 108.109 108.800 0.009 0.000 2.199 40 G HA2 -0.265 3.695 3.960 0.000 0.000 0.254 40 G HA3 -0.265 3.695 3.960 0.000 0.000 0.254 40 G C 0.187 175.083 174.900 -0.006 0.000 0.982 40 G CA 0.202 45.304 45.100 0.003 0.000 0.632 40 G HN 0.400 nan 8.290 nan 0.000 0.529 41 V N 1.634 121.544 119.914 -0.007 0.000 2.530 41 V HA 0.452 4.572 4.120 0.000 0.000 0.282 41 V C 1.182 177.242 176.094 -0.058 0.000 1.048 41 V CA -0.530 61.757 62.300 -0.021 0.000 0.997 41 V CB 1.656 33.474 31.823 -0.009 0.000 0.987 41 V HN 0.249 nan 8.190 nan 0.000 0.477 42 V N 4.800 124.671 119.914 -0.071 0.000 2.614 42 V HA 0.578 4.698 4.120 0.000 0.000 0.291 42 V C 0.610 176.591 176.094 -0.187 0.000 1.049 42 V CA 0.096 62.317 62.300 -0.132 0.000 1.038 42 V CB 1.190 32.959 31.823 -0.089 0.000 0.980 42 V HN 1.047 nan 8.190 nan 0.000 0.481 43 A N 4.153 126.731 122.820 -0.404 0.000 2.380 43 A HA 0.952 5.272 4.320 0.000 0.000 0.315 43 A C -0.294 177.103 177.584 -0.312 0.000 1.101 43 A CA -0.371 51.425 52.037 -0.403 0.000 0.771 43 A CB 1.798 20.402 19.000 -0.659 0.000 1.287 43 A HN 1.372 nan 8.150 nan 0.000 0.436 44 A N 1.934 124.713 122.820 -0.069 0.000 2.411 44 A HA 0.657 4.977 4.320 0.000 0.000 0.285 44 A C -0.934 176.772 177.584 0.204 0.000 1.129 44 A CA -0.252 51.812 52.037 0.046 0.000 0.736 44 A CB 0.311 19.352 19.000 0.068 0.000 1.186 44 A HN 0.758 nan 8.150 nan 0.000 0.445 45 L N 1.887 123.230 121.223 0.199 0.000 2.333 45 L HA 0.545 4.885 4.340 0.000 0.000 0.269 45 L C -0.261 176.750 176.870 0.236 0.000 1.010 45 L CA -1.263 53.722 54.840 0.241 0.000 0.818 45 L CB 1.742 43.895 42.059 0.156 0.000 1.306 45 L HN 0.675 nan 8.230 nan 0.000 0.430 46 L N 1.460 122.871 121.223 0.313 0.000 2.513 46 L HA 0.031 4.371 4.340 0.000 0.000 0.272 46 L C 0.510 177.433 176.870 0.089 0.000 1.187 46 L CA 0.418 55.417 54.840 0.266 0.000 0.895 46 L CB 0.064 42.269 42.059 0.244 0.000 1.147 46 L HN 0.485 nan 8.230 nan 0.000 0.483 47 D N 5.878 126.308 120.400 0.050 0.000 2.977 47 D HA 0.154 4.794 4.640 0.000 0.000 0.241 47 D C -0.591 175.731 176.300 0.036 0.000 1.206 47 D CA 0.459 54.475 54.000 0.027 0.000 0.902 47 D CB -0.658 40.148 40.800 0.011 0.000 1.131 47 D HN 0.458 nan 8.370 nan 0.000 0.447 48 I N 0.878 121.473 120.570 0.042 0.000 2.560 48 I HA 0.080 4.250 4.170 0.000 0.000 0.283 48 I C -0.193 175.998 176.117 0.123 0.000 1.115 48 I CA -0.945 60.412 61.300 0.094 0.000 1.066 48 I CB 1.565 39.600 38.000 0.058 0.000 1.221 48 I HN -0.015 nan 8.210 nan 0.000 0.450 49 C N 8.018 127.419 119.300 0.167 0.000 2.611 49 C HA 0.117 4.577 4.460 0.000 0.000 0.416 49 C C -0.800 174.366 174.990 0.293 0.000 1.366 49 C CA -0.649 58.477 59.018 0.180 0.000 1.761 49 C CB 0.448 28.351 27.740 0.272 0.000 2.619 49 C HN 0.603 nan 8.230 nan 0.000 0.606 50 P HA -0.104 nan 4.420 nan 0.000 0.222 50 P C 1.271 178.720 177.300 0.249 0.000 1.147 50 P CA 1.329 64.603 63.100 0.290 0.000 0.790 50 P CB -0.217 31.639 31.700 0.261 0.000 0.780 51 H N 0.147 119.287 119.070 0.118 0.000 2.265 51 H HA 0.127 4.683 4.556 0.000 0.000 0.305 51 H C 0.836 176.024 175.328 -0.234 0.000 1.054 51 H CA 1.091 57.127 56.048 -0.020 0.000 1.296 51 H CB 0.313 30.090 29.762 0.025 0.000 1.395 51 H HN -0.118 nan 8.280 nan 0.000 0.502 52 R N -0.797 119.438 120.500 -0.442 0.000 2.642 52 R HA 0.116 4.456 4.340 0.000 0.000 0.435 52 R C -0.621 175.446 176.300 -0.390 0.000 1.046 52 R CA -0.008 55.667 56.100 -0.708 0.000 1.103 52 R CB 0.459 30.405 30.300 -0.590 0.000 1.425 52 R HN 0.435 nan 8.270 nan 0.000 0.586 53 F N -1.256 118.751 119.950 0.095 0.000 2.953 53 F HA -0.318 4.209 4.527 0.000 0.000 0.292 53 F C 0.814 176.669 175.800 0.092 0.000 0.747 53 F CA 0.048 58.098 58.000 0.084 0.000 1.222 53 F CB -1.755 37.277 39.000 0.054 0.000 1.457 53 F HN 0.197 nan 8.300 nan 0.000 0.383 54 A N 1.277 124.264 122.820 0.277 0.000 2.448 54 A HA 0.403 4.723 4.320 0.000 0.000 0.239 54 A C -1.764 175.897 177.584 0.128 0.000 1.080 54 A CA -0.718 51.425 52.037 0.176 0.000 0.779 54 A CB -0.112 19.018 19.000 0.217 0.000 1.026 54 A HN 0.061 nan 8.150 nan 0.000 0.499 55 P HA 0.194 nan 4.420 nan 0.000 0.284 55 P C 0.456 177.781 177.300 0.042 0.000 1.343 55 P CA -0.093 63.032 63.100 0.042 0.000 0.826 55 P CB 0.608 32.315 31.700 0.012 0.000 0.956 56 L N 2.727 123.976 121.223 0.044 0.000 2.191 56 L HA -0.182 4.158 4.340 0.000 0.000 0.212 56 L C 2.452 179.330 176.870 0.014 0.000 1.103 56 L CA 1.795 56.658 54.840 0.038 0.000 0.769 56 L CB -0.952 41.105 42.059 -0.003 0.000 0.908 56 L HN 0.365 nan 8.230 nan 0.000 0.438 57 S N -1.574 114.133 115.700 0.012 0.000 2.500 57 S HA -0.147 4.323 4.470 0.000 0.000 0.239 57 S C 1.222 175.816 174.600 -0.010 0.000 0.989 57 S CA 1.013 59.215 58.200 0.003 0.000 0.951 57 S CB -0.276 62.927 63.200 0.006 0.000 0.759 57 S HN 0.380 nan 8.310 nan 0.000 0.523 58 D N 1.565 121.961 120.400 -0.006 0.000 2.339 58 D HA 0.295 4.935 4.640 0.000 0.000 0.217 58 D C 1.013 177.307 176.300 -0.009 0.000 1.050 58 D CA 0.293 54.285 54.000 -0.013 0.000 0.856 58 D CB 0.135 40.924 40.800 -0.019 0.000 0.922 58 D HN 0.524 nan 8.370 nan 0.000 0.518 59 G N 0.464 109.261 108.800 -0.005 0.000 2.537 59 G HA2 0.624 4.584 3.960 0.000 0.000 0.297 59 G HA3 0.624 4.584 3.960 0.000 0.000 0.297 59 G C 0.090 174.971 174.900 -0.032 0.000 1.310 59 G CA -0.562 44.537 45.100 -0.000 0.000 1.027 59 G HN 0.171 nan 8.290 nan 0.000 0.505 60 I N -3.081 117.472 120.570 -0.028 0.000 3.108 60 I HA 0.671 4.841 4.170 0.000 0.000 0.312 60 I C -1.203 174.877 176.117 -0.061 0.000 1.095 60 I CA -1.296 59.975 61.300 -0.049 0.000 1.000 60 I CB 1.966 39.950 38.000 -0.026 0.000 1.229 60 I HN 0.168 nan 8.210 nan 0.000 0.454 61 L N 3.134 124.312 121.223 -0.075 0.000 2.349 61 L HA 0.492 4.832 4.340 0.000 0.000 0.275 61 L C -0.249 176.601 176.870 -0.033 0.000 1.115 61 L CA -0.132 54.668 54.840 -0.067 0.000 0.820 61 L CB 1.381 43.398 42.059 -0.070 0.000 1.135 61 L HN 0.383 nan 8.230 nan 0.000 0.445 62 V N 4.172 124.078 119.914 -0.013 0.000 2.443 62 V HA 0.370 4.490 4.120 0.000 0.000 0.293 62 V C -0.243 175.828 176.094 -0.039 0.000 1.021 62 V CA -0.875 61.415 62.300 -0.016 0.000 0.848 62 V CB 1.490 33.315 31.823 0.003 0.000 0.998 62 V HN 0.872 nan 8.190 nan 0.000 0.424 63 N N 3.999 122.651 118.700 -0.080 0.000 2.735 63 N HA -0.222 4.519 4.740 0.000 0.000 0.248 63 N C 1.145 176.448 175.510 -0.344 0.000 1.083 63 N CA 1.385 54.351 53.050 -0.140 0.000 0.703 63 N CB -1.167 37.279 38.487 -0.069 0.000 1.005 63 N HN 1.581 nan 8.380 nan 0.000 0.550 64 G N -1.425 107.231 108.800 -0.240 0.000 2.184 64 G HA2 -0.334 3.626 3.960 0.000 0.000 0.264 64 G HA3 -0.334 3.626 3.960 0.000 0.000 0.264 64 G C -0.184 174.571 174.900 -0.242 0.000 0.975 64 G CA 0.858 45.808 45.100 -0.250 0.000 0.642 64 G HN 0.798 nan 8.290 nan 0.000 0.536 65 H N -1.157 117.939 119.070 0.044 0.000 2.492 65 H HA 0.589 5.145 4.556 0.000 0.000 0.345 65 H C 0.008 175.342 175.328 0.010 0.000 1.136 65 H CA -1.151 54.937 56.048 0.067 0.000 1.202 65 H CB 1.951 31.749 29.762 0.059 0.000 1.524 65 H HN 0.183 nan 8.280 nan 0.000 0.506 66 L N 2.726 124.023 121.223 0.123 0.000 2.418 66 L HA 0.077 4.418 4.340 0.000 0.000 0.274 66 L C -0.036 176.929 176.870 0.158 0.000 1.135 66 L CA 0.294 55.118 54.840 -0.028 0.000 0.870 66 L CB 0.497 42.438 42.059 -0.197 0.000 1.154 66 L HN 0.659 nan 8.230 nan 0.000 0.462 67 Q N 5.315 125.174 119.800 0.097 0.000 2.290 67 Q HA 0.237 4.577 4.340 0.000 0.000 0.259 67 Q C -0.757 175.342 176.000 0.165 0.000 0.941 67 Q CA -0.732 55.155 55.803 0.141 0.000 0.912 67 Q CB 1.283 30.071 28.738 0.084 0.000 1.244 67 Q HN 0.886 nan 8.270 nan 0.000 0.441 68 C N 6.854 126.311 119.300 0.263 0.000 2.634 68 C HA 0.173 4.633 4.460 0.000 0.000 0.418 68 C C -0.939 174.155 174.990 0.174 0.000 1.373 68 C CA -1.205 57.964 59.018 0.252 0.000 1.756 68 C CB 0.201 28.158 27.740 0.361 0.000 2.589 68 C HN 0.770 nan 8.230 nan 0.000 0.602 69 P HA -0.074 nan 4.420 nan 0.000 0.236 69 P C 1.022 178.385 177.300 0.104 0.000 1.177 69 P CA 1.357 64.506 63.100 0.082 0.000 0.773 69 P CB -0.065 31.654 31.700 0.031 0.000 0.878 70 Y N 0.623 120.886 120.300 -0.061 0.000 2.163 70 Y HA -0.069 4.481 4.550 0.000 0.000 0.288 70 Y C 1.351 176.969 175.900 -0.471 0.000 1.112 70 Y CA 0.956 58.881 58.100 -0.290 0.000 1.104 70 Y CB 0.180 38.472 38.460 -0.280 0.000 1.016 70 Y HN 0.042 nan 8.280 nan 0.000 0.497 71 H N -1.475 117.743 119.070 0.247 0.000 2.767 71 H HA 0.286 4.842 4.556 0.000 0.000 0.260 71 H C 0.914 176.396 175.328 0.257 0.000 1.172 71 H CA 0.407 56.568 56.048 0.189 0.000 1.048 71 H CB 1.015 30.799 29.762 0.037 0.000 1.697 71 H HN 0.515 nan 8.280 nan 0.000 0.606 72 G N 0.983 109.927 108.800 0.241 0.000 2.162 72 G HA2 -0.304 3.656 3.960 0.000 0.000 0.260 72 G HA3 -0.304 3.656 3.960 0.000 0.000 0.260 72 G C 0.176 175.137 174.900 0.102 0.000 0.976 72 G CA -0.043 45.150 45.100 0.155 0.000 0.655 72 G HN 0.306 nan 8.290 nan 0.000 0.533 73 L N 0.621 121.907 121.223 0.104 0.000 2.490 73 L HA 0.353 4.693 4.340 0.000 0.000 0.274 73 L C 0.708 177.455 176.870 -0.204 0.000 1.201 73 L CA 0.377 55.154 54.840 -0.106 0.000 0.869 73 L CB 0.437 42.426 42.059 -0.116 0.000 1.123 73 L HN 0.293 nan 8.230 nan 0.000 0.484 74 E N 2.763 122.745 120.200 -0.363 0.000 2.195 74 E HA 0.589 4.939 4.350 0.000 0.000 0.271 74 E C -1.417 174.845 176.600 -0.565 0.000 0.923 74 E CA -0.552 55.706 56.400 -0.238 0.000 0.790 74 E CB 1.896 31.581 29.700 -0.024 0.000 1.155 74 E HN 0.208 nan 8.360 nan 0.000 0.402 75 F N 0.922 120.910 119.950 0.065 0.000 2.577 75 F HA 0.270 4.797 4.527 0.000 0.000 0.318 75 F C 0.181 176.042 175.800 0.102 0.000 1.065 75 F CA -1.157 56.878 58.000 0.058 0.000 0.929 75 F CB 1.288 40.352 39.000 0.107 0.000 1.237 75 F HN 0.391 nan 8.300 nan 0.000 0.468 76 D N -0.224 120.324 120.400 0.246 0.000 2.478 76 D HA 0.356 4.996 4.640 0.000 0.000 0.263 76 D C 1.323 177.814 176.300 0.318 0.000 1.153 76 D CA -0.632 53.545 54.000 0.295 0.000 1.038 76 D CB 0.550 41.447 40.800 0.162 0.000 1.120 76 D HN 0.619 nan 8.370 nan 0.000 0.564 77 G N -1.312 107.652 108.800 0.274 0.000 2.501 77 G HA2 -0.062 3.898 3.960 0.000 0.000 0.220 77 G HA3 -0.062 3.898 3.960 0.000 0.000 0.220 77 G C 1.209 176.186 174.900 0.129 0.000 1.114 77 G CA 0.502 45.705 45.100 0.172 0.000 0.757 77 G HN 0.634 nan 8.290 nan 0.000 0.559 78 G N -0.894 107.986 108.800 0.134 0.000 3.042 78 G HA2 0.381 4.341 3.960 0.000 0.000 0.212 78 G HA3 0.381 4.341 3.960 0.000 0.000 0.212 78 G C 1.244 176.210 174.900 0.110 0.000 1.166 78 G CA 0.450 45.610 45.100 0.099 0.000 0.767 78 G HN 1.304 nan 8.290 nan 0.000 0.546 79 G N -0.742 108.158 108.800 0.166 0.000 2.176 79 G HA2 -0.293 3.667 3.960 0.000 0.000 0.253 79 G HA3 -0.293 3.667 3.960 0.000 0.000 0.253 79 G C 0.358 175.417 174.900 0.265 0.000 0.979 79 G CA 0.415 45.622 45.100 0.178 0.000 0.641 79 G HN 0.802 nan 8.290 nan 0.000 0.530 80 Q N 0.302 120.227 119.800 0.209 0.000 2.304 80 Q HA 0.431 4.771 4.340 0.000 0.000 0.260 80 Q C 0.693 176.784 176.000 0.151 0.000 0.965 80 Q CA -0.271 55.629 55.803 0.161 0.000 0.898 80 Q CB 0.631 29.416 28.738 0.077 0.000 1.196 80 Q HN 0.564 nan 8.270 nan 0.000 0.402 81 C N 5.600 124.946 119.300 0.076 0.000 2.555 81 C HA 0.241 4.701 4.460 0.000 0.000 0.385 81 C C 1.416 176.290 174.990 -0.194 0.000 1.296 81 C CA -0.200 58.689 59.018 -0.216 0.000 1.757 81 C CB -1.053 26.557 27.740 -0.217 0.000 2.445 81 C HN 0.798 nan 8.230 nan 0.000 0.571 82 V N 3.534 123.293 119.914 -0.258 0.000 3.621 82 V HA 0.370 4.490 4.120 0.000 0.000 0.285 82 V C 0.609 176.649 176.094 -0.091 0.000 1.346 82 V CA 0.576 62.752 62.300 -0.206 0.000 1.104 82 V CB -1.051 30.537 31.823 -0.393 0.000 0.913 82 V HN 0.942 nan 8.190 nan 0.000 0.432 83 H N 1.177 120.092 119.070 -0.259 0.000 3.137 83 H HA 0.400 4.957 4.556 0.000 0.000 0.336 83 H C -1.949 173.255 175.328 -0.206 0.000 1.055 83 H CA -0.297 55.635 56.048 -0.194 0.000 1.349 83 H CB 2.031 31.703 29.762 -0.150 0.000 1.939 83 H HN 0.344 nan 8.280 nan 0.000 0.487 84 N N 6.381 124.661 118.700 -0.700 0.000 2.573 84 N HA 0.208 4.948 4.740 0.000 0.000 0.262 84 N C -2.272 172.819 175.510 -0.698 0.000 1.029 84 N CA -2.056 50.684 53.050 -0.516 0.000 0.882 84 N CB 1.867 40.183 38.487 -0.285 0.000 1.204 84 N HN 0.334 nan 8.380 nan 0.000 0.519 85 P HA 0.037 nan 4.420 nan 0.000 0.253 85 P C -0.750 176.175 177.300 -0.625 0.000 1.281 85 P CA 0.475 63.219 63.100 -0.593 0.000 0.792 85 P CB -0.083 31.369 31.700 -0.413 0.000 1.193 86 H N -0.165 118.794 119.070 -0.184 0.000 2.469 86 H HA 0.411 4.967 4.556 0.000 0.000 0.342 86 H C 1.472 176.723 175.328 -0.128 0.000 1.115 86 H CA 0.274 56.237 56.048 -0.142 0.000 1.204 86 H CB 1.518 31.178 29.762 -0.170 0.000 1.492 86 H HN 0.108 nan 8.280 nan 0.000 0.499 87 G N 3.219 112.029 108.800 0.018 0.000 2.596 87 G HA2 -0.445 3.515 3.960 0.000 0.000 0.295 87 G HA3 -0.445 3.515 3.960 0.000 0.000 0.295 87 G C 1.022 175.898 174.900 -0.040 0.000 1.240 87 G CA 0.748 45.839 45.100 -0.016 0.000 0.985 87 G HN 0.781 nan 8.290 nan 0.000 0.555 88 N N 1.961 120.636 118.700 -0.042 0.000 2.609 88 N HA 0.316 5.056 4.740 0.000 0.000 0.190 88 N C 1.847 177.316 175.510 -0.067 0.000 1.157 88 N CA 1.754 54.777 53.050 -0.046 0.000 0.918 88 N CB -0.532 37.932 38.487 -0.038 0.000 0.978 88 N HN 2.367 nan 8.380 nan 0.000 0.448 89 G N -1.251 107.494 108.800 -0.092 0.000 2.225 89 G HA2 -0.245 3.715 3.960 0.000 0.000 0.267 89 G HA3 -0.245 3.715 3.960 0.000 0.000 0.267 89 G C 0.319 175.140 174.900 -0.131 0.000 1.024 89 G CA 0.361 45.371 45.100 -0.150 0.000 0.784 89 G HN 0.878 nan 8.290 nan 0.000 0.507 90 A N -0.463 122.302 122.820 -0.092 0.000 2.466 90 A HA 0.655 4.975 4.320 0.000 0.000 0.238 90 A C 0.977 178.510 177.584 -0.085 0.000 1.074 90 A CA 0.353 52.346 52.037 -0.074 0.000 0.774 90 A CB 0.277 19.246 19.000 -0.053 0.000 1.015 90 A HN 0.592 nan 8.150 nan 0.000 0.498 91 R N 1.785 122.244 120.500 -0.069 0.000 2.651 91 R HA 0.258 4.598 4.340 0.000 0.000 0.282 91 R C -2.573 173.706 176.300 -0.035 0.000 1.565 91 R CA -1.256 54.804 56.100 -0.067 0.000 1.661 91 R CB 0.642 30.894 30.300 -0.081 0.000 1.189 91 R HN 0.656 nan 8.270 nan 0.000 0.621 92 P HA 0.046 nan 4.420 nan 0.000 0.270 92 P C 0.569 177.876 177.300 0.012 0.000 1.223 92 P CA -0.070 63.026 63.100 -0.005 0.000 0.785 92 P CB 1.026 32.724 31.700 -0.004 0.000 0.923 93 A N 2.031 124.863 122.820 0.019 0.000 2.076 93 A HA -0.178 4.142 4.320 0.000 0.000 0.220 93 A C 2.149 179.764 177.584 0.052 0.000 1.160 93 A CA 1.977 54.034 52.037 0.033 0.000 0.653 93 A CB -1.475 17.541 19.000 0.026 0.000 0.801 93 A HN 0.690 nan 8.150 nan 0.000 0.455 94 S N -0.392 115.338 115.700 0.049 0.000 2.507 94 S HA 0.018 4.488 4.470 0.000 0.000 0.235 94 S C 1.445 176.106 174.600 0.101 0.000 0.988 94 S CA 1.113 59.354 58.200 0.067 0.000 0.944 94 S CB -0.495 62.739 63.200 0.055 0.000 0.762 94 S HN 0.495 nan 8.310 nan 0.000 0.526 95 L N 0.904 122.187 121.223 0.100 0.000 2.591 95 L HA 0.205 4.545 4.340 0.000 0.000 0.228 95 L C 0.216 177.249 176.870 0.272 0.000 1.133 95 L CA -0.183 54.751 54.840 0.156 0.000 0.880 95 L CB -0.468 41.633 42.059 0.069 0.000 1.033 95 L HN 0.261 nan 8.230 nan 0.000 0.450 96 N N 0.444 119.266 118.700 0.205 0.000 2.525 96 N HA 0.144 4.885 4.740 0.000 0.000 0.271 96 N C -0.427 175.203 175.510 0.199 0.000 1.194 96 N CA 0.078 53.272 53.050 0.241 0.000 0.964 96 N CB 2.554 41.124 38.487 0.138 0.000 1.126 96 N HN -0.193 nan 8.380 nan 0.000 0.452 97 V N 1.280 121.285 119.914 0.153 0.000 2.769 97 V HA 0.328 4.448 4.120 0.000 0.000 0.312 97 V C 0.310 176.402 176.094 -0.003 0.000 1.058 97 V CA -1.034 61.264 62.300 -0.004 0.000 0.952 97 V CB 1.736 33.390 31.823 -0.282 0.000 1.019 97 V HN 0.670 nan 8.190 nan 0.000 0.445 98 R N 3.156 123.639 120.500 -0.028 0.000 2.570 98 R HA 0.287 4.627 4.340 0.000 0.000 0.277 98 R C -0.300 175.947 176.300 -0.089 0.000 1.039 98 R CA 0.441 56.475 56.100 -0.109 0.000 1.065 98 R CB 0.526 30.713 30.300 -0.188 0.000 0.964 98 R HN 0.780 nan 8.270 nan 0.000 0.428 99 S N 3.668 119.280 115.700 -0.146 0.000 2.500 99 S HA 0.540 5.011 4.470 0.000 0.000 0.301 99 S C -1.223 173.298 174.600 -0.132 0.000 1.092 99 S CA -0.744 57.450 58.200 -0.010 0.000 1.030 99 S CB 0.586 63.810 63.200 0.040 0.000 1.031 99 S HN 0.424 nan 8.310 nan 0.000 0.483 100 F N 3.469 123.446 119.950 0.045 0.000 2.425 100 F HA 0.497 5.024 4.527 0.000 0.000 0.331 100 F C -2.018 173.837 175.800 0.091 0.000 1.085 100 F CA -2.210 55.830 58.000 0.067 0.000 1.028 100 F CB 0.675 39.713 39.000 0.063 0.000 1.177 100 F HN 0.362 nan 8.300 nan 0.000 0.487 101 P HA 0.166 nan 4.420 nan 0.000 0.267 101 P C -1.078 176.462 177.300 0.400 0.000 1.209 101 P CA 0.078 63.325 63.100 0.245 0.000 0.763 101 P CB 0.960 32.723 31.700 0.106 0.000 0.816 102 V N 4.971 125.108 119.914 0.371 0.000 2.760 102 V HA 0.604 4.724 4.120 0.000 0.000 0.309 102 V C -1.333 174.926 176.094 0.275 0.000 1.077 102 V CA -0.753 61.772 62.300 0.374 0.000 0.910 102 V CB 2.508 34.449 31.823 0.196 0.000 1.008 102 V HN 0.157 nan 8.190 nan 0.000 0.424 103 V N 5.481 125.540 119.914 0.242 0.000 2.623 103 V HA 0.489 4.609 4.120 0.000 0.000 0.304 103 V C -0.397 175.750 176.094 0.087 0.000 1.054 103 V CA -0.559 61.780 62.300 0.065 0.000 0.882 103 V CB 1.874 33.592 31.823 -0.175 0.000 1.002 103 V HN 1.002 nan 8.190 nan 0.000 0.424 104 E N 5.324 125.547 120.200 0.038 0.000 2.081 104 E HA 0.586 4.936 4.350 0.000 0.000 0.281 104 E C -0.381 176.241 176.600 0.037 0.000 0.986 104 E CA -0.487 55.929 56.400 0.028 0.000 0.796 104 E CB 0.798 30.492 29.700 -0.009 0.000 1.085 104 E HN 0.620 nan 8.360 nan 0.000 0.398 105 R N 3.675 124.236 120.500 0.102 0.000 2.626 105 R HA 0.158 4.498 4.340 0.000 0.000 0.274 105 R C -1.058 175.324 176.300 0.136 0.000 1.031 105 R CA -0.414 55.738 56.100 0.088 0.000 0.898 105 R CB 1.028 31.347 30.300 0.031 0.000 1.222 105 R HN 0.540 nan 8.270 nan 0.000 0.455 106 D N 2.638 123.092 120.400 0.090 0.000 2.708 106 D HA -0.240 4.400 4.640 0.000 0.000 0.236 106 D C 0.009 176.338 176.300 0.048 0.000 1.146 106 D CA 1.520 55.582 54.000 0.104 0.000 0.662 106 D CB -1.079 39.848 40.800 0.212 0.000 1.059 106 D HN 0.989 nan 8.370 nan 0.000 0.428 107 A N -1.232 121.589 122.820 0.002 0.000 2.791 107 A HA -0.180 4.140 4.320 0.000 0.000 0.292 107 A C 0.167 177.671 177.584 -0.133 0.000 1.487 107 A CA 1.392 53.399 52.037 -0.051 0.000 0.760 107 A CB -1.588 17.390 19.000 -0.036 0.000 1.031 107 A HN 0.514 nan 8.150 nan 0.000 0.503 108 L N -0.861 120.260 121.223 -0.169 0.000 2.434 108 L HA 0.614 4.954 4.340 0.000 0.000 0.260 108 L C -0.341 176.299 176.870 -0.382 0.000 0.983 108 L CA -1.103 53.492 54.840 -0.409 0.000 0.820 108 L CB 1.926 43.602 42.059 -0.637 0.000 1.361 108 L HN 0.205 nan 8.230 nan 0.000 0.410 109 I N 1.240 121.507 120.570 -0.504 0.000 2.330 109 I HA 0.206 4.376 4.170 0.000 0.000 0.286 109 I C -0.852 175.060 176.117 -0.341 0.000 1.025 109 I CA -0.401 60.718 61.300 -0.303 0.000 1.197 109 I CB 0.591 38.444 38.000 -0.246 0.000 1.358 109 I HN 0.488 nan 8.210 nan 0.000 0.467 110 W N 6.851 128.121 121.300 -0.051 0.000 2.365 110 W HA 0.548 5.208 4.660 0.000 0.000 0.316 110 W C 0.039 176.773 176.519 0.359 0.000 1.164 110 W CA -0.359 57.053 57.345 0.111 0.000 1.204 110 W CB 1.205 30.679 29.460 0.024 0.000 1.213 110 W HN 0.166 nan 8.180 nan 0.000 0.539 111 I N 2.705 123.666 120.570 0.652 0.000 2.689 111 I HA 0.268 4.438 4.170 0.000 0.000 0.299 111 I C -0.962 175.412 176.117 0.427 0.000 1.059 111 I CA -1.417 60.179 61.300 0.493 0.000 1.055 111 I CB 1.984 40.090 38.000 0.176 0.000 1.243 111 I HN 0.547 nan 8.210 nan 0.000 0.425 112 W N 8.119 129.392 121.300 -0.045 0.000 2.338 112 W HA 0.378 5.038 4.660 0.000 0.000 0.315 112 W C -2.181 174.347 176.519 0.014 0.000 1.005 112 W CA -1.872 55.280 57.345 -0.321 0.000 1.380 112 W CB 2.020 30.946 29.460 -0.889 0.000 1.235 112 W HN 0.335 nan 8.180 nan 0.000 0.409 113 P HA 0.075 nan 4.420 nan 0.000 0.245 113 P C 0.815 178.123 177.300 0.013 0.000 1.206 113 P CA 0.585 63.719 63.100 0.056 0.000 0.781 113 P CB 0.997 32.606 31.700 -0.152 0.000 0.994 114 G N 0.151 108.773 108.800 -0.297 0.000 2.695 114 G HA2 0.079 4.039 3.960 0.000 0.000 0.213 114 G HA3 0.079 4.039 3.960 0.000 0.000 0.213 114 G C -0.679 174.357 174.900 0.226 0.000 1.406 114 G CA -0.254 44.782 45.100 -0.107 0.000 1.049 114 G HN -0.034 nan 8.290 nan 0.000 0.573 115 D N 1.329 121.902 120.400 0.287 0.000 2.479 115 D HA 0.015 4.655 4.640 0.000 0.000 0.257 115 D C -0.703 175.797 176.300 0.333 0.000 1.230 115 D CA -1.261 52.896 54.000 0.262 0.000 0.912 115 D CB 1.377 42.300 40.800 0.204 0.000 1.130 115 D HN -0.020 nan 8.370 nan 0.000 0.515 116 P HA -0.166 nan 4.420 nan 0.000 0.219 116 P C 0.968 178.175 177.300 -0.154 0.000 1.146 116 P CA 0.917 64.008 63.100 -0.016 0.000 0.808 116 P CB 0.188 31.866 31.700 -0.036 0.000 0.779 117 A N -0.033 122.739 122.820 -0.081 0.000 2.067 117 A HA -0.042 4.278 4.320 0.000 0.000 0.219 117 A C 2.193 179.679 177.584 -0.163 0.000 1.158 117 A CA 0.921 52.898 52.037 -0.100 0.000 0.661 117 A CB -1.292 17.683 19.000 -0.042 0.000 0.801 117 A HN 0.199 nan 8.150 nan 0.000 0.452 118 L N -0.468 120.642 121.223 -0.189 0.000 2.592 118 L HA 0.235 4.575 4.340 0.000 0.000 0.227 118 L C 1.111 177.519 176.870 -0.769 0.000 1.127 118 L CA -0.150 54.542 54.840 -0.246 0.000 0.884 118 L CB -0.334 41.752 42.059 0.045 0.000 1.065 118 L HN 0.315 nan 8.230 nan 0.000 0.457 119 A N 0.919 123.019 122.820 -1.201 0.000 2.451 119 A HA 0.215 4.535 4.320 0.000 0.000 0.266 119 A C -0.482 176.759 177.584 -0.571 0.000 1.119 119 A CA 0.126 51.136 52.037 -1.710 0.000 0.786 119 A CB -0.037 18.079 19.000 -1.474 0.000 1.061 119 A HN 0.234 nan 8.150 nan 0.000 0.503 120 D N 3.526 123.796 120.400 -0.217 0.000 2.421 120 D HA 0.373 5.013 4.640 0.000 0.000 0.254 120 D C -1.631 174.821 176.300 0.253 0.000 1.238 120 D CA -1.690 52.349 54.000 0.066 0.000 0.919 120 D CB 1.560 42.351 40.800 -0.014 0.000 1.152 120 D HN 0.187 nan 8.370 nan 0.000 0.552 121 P HA -0.083 nan 4.420 nan 0.000 0.222 121 P C 1.237 178.340 177.300 -0.328 0.000 1.142 121 P CA 0.735 63.633 63.100 -0.337 0.000 0.788 121 P CB 0.247 31.797 31.700 -0.251 0.000 0.767 122 G N -0.014 108.693 108.800 -0.155 0.000 2.650 122 G HA2 0.022 3.982 3.960 0.000 0.000 0.214 122 G HA3 0.022 3.982 3.960 0.000 0.000 0.214 122 G C 1.473 176.288 174.900 -0.141 0.000 1.136 122 G CA 0.555 45.570 45.100 -0.141 0.000 0.789 122 G HN 0.399 nan 8.290 nan 0.000 0.536 123 A N -0.023 122.733 122.820 -0.105 0.000 2.275 123 A HA 0.480 4.800 4.320 0.000 0.000 0.212 123 A C 0.826 178.290 177.584 -0.200 0.000 1.201 123 A CA -0.422 51.591 52.037 -0.040 0.000 0.843 123 A CB -0.054 19.055 19.000 0.181 0.000 0.873 123 A HN 0.297 nan 8.150 nan 0.000 0.492 124 I N 1.822 122.069 120.570 -0.539 0.000 2.533 124 I HA 0.119 4.289 4.170 0.000 0.000 0.284 124 I C -2.039 173.705 176.117 -0.622 0.000 1.109 124 I CA -1.715 59.036 61.300 -0.915 0.000 1.412 124 I CB 0.849 38.067 38.000 -1.303 0.000 1.396 124 I HN 0.089 nan 8.210 nan 0.000 0.543 125 P HA -0.061 nan 4.420 nan 0.000 0.267 125 P C -0.868 176.426 177.300 -0.010 0.000 1.201 125 P CA -0.053 62.947 63.100 -0.166 0.000 0.775 125 P CB 0.381 32.164 31.700 0.138 0.000 0.854 126 D N 1.213 121.593 120.400 -0.034 0.000 2.317 126 D HA 0.210 4.850 4.640 0.000 0.000 0.234 126 D C -1.045 175.203 176.300 -0.087 0.000 1.112 126 D CA -0.145 53.841 54.000 -0.024 0.000 0.840 126 D CB -0.255 40.487 40.800 -0.097 0.000 1.078 126 D HN 0.116 nan 8.370 nan 0.000 0.486 127 F N 2.278 122.250 119.950 0.037 0.000 2.841 127 F HA 0.343 4.870 4.527 0.000 0.000 0.358 127 F C 1.826 177.632 175.800 0.010 0.000 1.261 127 F CA -0.711 57.321 58.000 0.054 0.000 1.233 127 F CB 1.046 40.120 39.000 0.124 0.000 1.008 127 F HN 0.567 nan 8.300 nan 0.000 0.507 128 G N 0.261 109.108 108.800 0.078 0.000 2.475 128 G HA2 -0.371 3.589 3.960 0.000 0.000 0.220 128 G HA3 -0.371 3.589 3.960 0.000 0.000 0.220 128 G C 1.872 176.772 174.900 0.000 0.000 1.125 128 G CA 1.420 46.543 45.100 0.038 0.000 0.755 128 G HN 0.636 nan 8.290 nan 0.000 0.565 129 C N 0.052 119.301 119.300 -0.084 0.000 2.403 129 C HA 0.077 4.537 4.460 0.000 0.000 0.282 129 C C 2.639 177.539 174.990 -0.150 0.000 1.297 129 C CA 0.666 59.517 59.018 -0.279 0.000 1.785 129 C CB -1.196 26.212 27.740 -0.553 0.000 1.963 129 C HN 0.454 nan 8.230 nan 0.000 0.507 130 R N 1.256 121.749 120.500 -0.010 0.000 2.152 130 R HA -0.017 4.323 4.340 0.000 0.000 0.232 130 R C 1.729 178.047 176.300 0.030 0.000 1.117 130 R CA 1.783 57.901 56.100 0.030 0.000 0.981 130 R CB -0.180 30.167 30.300 0.078 0.000 0.870 130 R HN 0.734 nan 8.270 nan 0.000 0.451 131 V N -2.769 117.167 119.914 0.036 0.000 3.159 131 V HA 0.193 4.313 4.120 0.000 0.000 0.333 131 V C -0.162 175.966 176.094 0.056 0.000 1.424 131 V CA -0.630 61.693 62.300 0.039 0.000 1.125 131 V CB 0.424 32.266 31.823 0.032 0.000 1.075 131 V HN -0.077 nan 8.190 nan 0.000 0.482 132 D N 3.344 123.795 120.400 0.084 0.000 2.325 132 D HA 0.259 4.899 4.640 0.000 0.000 0.251 132 D C -1.135 175.258 176.300 0.155 0.000 1.196 132 D CA -1.698 52.387 54.000 0.142 0.000 0.866 132 D CB 2.321 43.270 40.800 0.248 0.000 1.101 132 D HN 0.206 nan 8.370 nan 0.000 0.476 133 P HA -0.124 nan 4.420 nan 0.000 0.223 133 P C 0.774 178.101 177.300 0.046 0.000 1.144 133 P CA 0.589 63.725 63.100 0.060 0.000 0.783 133 P CB 0.246 31.968 31.700 0.036 0.000 0.771 134 A N -2.215 120.645 122.820 0.066 0.000 2.169 134 A HA 0.050 4.371 4.320 0.000 0.000 0.212 134 A C 0.505 177.989 177.584 -0.167 0.000 1.153 134 A CA 0.354 52.361 52.037 -0.050 0.000 0.756 134 A CB -0.655 18.301 19.000 -0.073 0.000 0.813 134 A HN 0.123 nan 8.150 nan 0.000 0.471 135 Y N -1.304 118.980 120.300 -0.027 0.000 2.487 135 Y HA 0.622 5.172 4.550 0.000 0.000 0.337 135 Y C 0.294 176.150 175.900 -0.072 0.000 1.076 135 Y CA -1.119 56.946 58.100 -0.059 0.000 1.115 135 Y CB 1.232 39.677 38.460 -0.025 0.000 1.235 135 Y HN 0.117 nan 8.280 nan 0.000 0.468 136 R N 0.993 121.522 120.500 0.049 0.000 2.265 136 R HA 0.511 4.851 4.340 0.000 0.000 0.328 136 R C -1.560 174.736 176.300 -0.007 0.000 0.969 136 R CA -0.355 55.733 56.100 -0.021 0.000 0.832 136 R CB 0.675 30.909 30.300 -0.110 0.000 1.139 136 R HN 0.646 nan 8.270 nan 0.000 0.457 137 T N 4.812 119.370 114.554 0.008 0.000 2.779 137 T HA 0.547 4.897 4.350 0.000 0.000 0.280 137 T C -0.862 173.838 174.700 -0.001 0.000 0.987 137 T CA -0.503 61.603 62.100 0.010 0.000 0.966 137 T CB 1.123 70.002 68.868 0.019 0.000 0.933 137 T HN 0.492 nan 8.240 nan 0.000 0.442 138 V N 0.478 120.397 119.914 0.010 0.000 2.925 138 V HA 1.106 5.226 4.120 0.000 0.000 0.311 138 V C -0.067 176.051 176.094 0.039 0.000 1.104 138 V CA -0.462 61.848 62.300 0.016 0.000 0.954 138 V CB 1.623 33.461 31.823 0.025 0.000 1.022 138 V HN 1.095 nan 8.190 nan 0.000 0.427 139 G N 0.680 109.481 108.800 0.001 0.000 2.435 139 G HA2 0.914 4.874 3.960 0.000 0.000 0.296 139 G HA3 0.914 4.874 3.960 0.000 0.000 0.296 139 G C -0.358 174.375 174.900 -0.279 0.000 1.240 139 G CA 0.299 45.356 45.100 -0.071 0.000 0.872 139 G HN 1.973 nan 8.290 nan 0.000 0.480 140 G N -2.033 106.245 108.800 -0.870 0.000 2.427 140 G HA2 0.606 4.567 3.960 0.000 0.000 0.306 140 G HA3 0.606 4.567 3.960 0.000 0.000 0.306 140 G C -2.211 172.107 174.900 -0.970 0.000 1.280 140 G CA -0.043 44.611 45.100 -0.743 0.000 0.837 140 G HN 1.529 nan 8.290 nan 0.000 0.482 141 Y N -0.056 119.926 120.300 -0.530 0.000 2.524 141 Y HA 0.733 5.283 4.550 0.000 0.000 0.344 141 Y C 0.058 175.921 175.900 -0.061 0.000 1.012 141 Y CA -0.179 57.722 58.100 -0.331 0.000 1.068 141 Y CB 2.365 40.716 38.460 -0.180 0.000 1.249 141 Y HN 1.064 nan 8.280 nan 0.000 0.468 142 G N 2.610 110.717 108.800 -1.155 0.000 2.746 142 G HA2 0.379 4.339 3.960 0.000 0.000 0.297 142 G HA3 0.379 4.339 3.960 0.000 0.000 0.297 142 G C -2.526 171.851 174.900 -0.871 0.000 1.426 142 G CA -0.824 43.852 45.100 -0.707 0.000 0.989 142 G HN 0.913 nan 8.290 nan 0.000 0.520 143 H N 0.346 119.137 119.070 -0.465 0.000 2.457 143 H HA 0.745 5.301 4.556 0.000 0.000 0.335 143 H C -0.787 174.485 175.328 -0.093 0.000 1.115 143 H CA -0.455 55.478 56.048 -0.193 0.000 1.219 143 H CB 1.809 31.594 29.762 0.038 0.000 1.471 143 H HN 0.359 nan 8.280 nan 0.000 0.491 144 V N 4.341 123.863 119.914 -0.653 0.000 2.760 144 V HA 0.123 4.243 4.120 0.000 0.000 0.309 144 V C -0.506 175.351 176.094 -0.395 0.000 1.077 144 V CA -1.018 61.077 62.300 -0.342 0.000 0.910 144 V CB 2.066 33.795 31.823 -0.156 0.000 1.008 144 V HN 0.867 nan 8.190 nan 0.000 0.424 145 D N 3.393 123.697 120.400 -0.159 0.000 2.845 145 D HA 0.309 4.949 4.640 0.000 0.000 0.235 145 D C -0.072 176.194 176.300 -0.057 0.000 1.158 145 D CA 0.329 54.285 54.000 -0.073 0.000 0.990 145 D CB 0.451 41.262 40.800 0.018 0.000 1.094 145 D HN 0.771 nan 8.370 nan 0.000 0.486 146 C N -0.579 118.674 119.300 -0.078 0.000 3.173 146 C HA 0.478 4.938 4.460 0.000 0.000 0.310 146 C C 0.052 175.031 174.990 -0.018 0.000 1.306 146 C CA -1.293 57.699 59.018 -0.044 0.000 1.426 146 C CB 1.699 29.407 27.740 -0.053 0.000 1.800 146 C HN 0.306 nan 8.230 nan 0.000 0.470 147 N N 0.770 119.469 118.700 -0.002 0.000 2.454 147 N HA 0.017 4.757 4.740 0.000 0.000 0.254 147 N C 0.940 176.467 175.510 0.028 0.000 1.228 147 N CA 0.459 53.536 53.050 0.045 0.000 0.900 147 N CB 0.611 39.086 38.487 -0.020 0.000 1.089 147 N HN 0.987 nan 8.380 nan 0.000 0.449 148 Y N 3.119 123.429 120.300 0.018 0.000 2.315 148 Y HA -0.091 4.459 4.550 0.000 0.000 0.288 148 Y C 1.693 177.606 175.900 0.022 0.000 1.154 148 Y CA 1.061 59.169 58.100 0.013 0.000 1.229 148 Y CB -0.126 38.376 38.460 0.070 0.000 0.980 148 Y HN 0.469 nan 8.280 nan 0.000 0.540 149 K N 0.982 120.949 120.400 -0.722 0.000 2.147 149 K HA -0.091 4.229 4.320 0.000 0.000 0.205 149 K C 1.933 178.393 176.600 -0.234 0.000 1.049 149 K CA 1.629 57.600 56.287 -0.527 0.000 0.936 149 K CB -0.257 31.933 32.500 -0.517 0.000 0.722 149 K HN 0.421 nan 8.250 nan 0.000 0.446 150 L N 0.656 121.773 121.223 -0.177 0.000 2.083 150 L HA -0.176 4.164 4.340 0.000 0.000 0.209 150 L C 2.176 178.977 176.870 -0.116 0.000 1.083 150 L CA 1.059 55.823 54.840 -0.127 0.000 0.752 150 L CB -0.357 41.642 42.059 -0.101 0.000 0.899 150 L HN 0.203 nan 8.230 nan 0.000 0.433 151 L N -1.301 119.860 121.223 -0.103 0.000 2.240 151 L HA -0.103 4.237 4.340 0.000 0.000 0.211 151 L C 2.412 179.239 176.870 -0.071 0.000 1.106 151 L CA 0.245 55.018 54.840 -0.112 0.000 0.793 151 L CB -0.172 41.782 42.059 -0.174 0.000 0.927 151 L HN 0.044 nan 8.230 nan 0.000 0.446 152 V N -0.274 119.621 119.914 -0.032 0.000 2.307 152 V HA -0.268 3.852 4.120 0.000 0.000 0.245 152 V C 2.098 178.176 176.094 -0.026 0.000 1.045 152 V CA 1.765 64.083 62.300 0.029 0.000 1.024 152 V CB -0.410 31.441 31.823 0.046 0.000 0.651 152 V HN 0.413 nan 8.190 nan 0.000 0.449 153 D N 0.124 120.477 120.400 -0.079 0.000 2.092 153 D HA -0.206 4.434 4.640 0.000 0.000 0.193 153 D C 2.123 178.373 176.300 -0.082 0.000 0.994 153 D CA 1.543 55.491 54.000 -0.086 0.000 0.828 153 D CB -0.605 40.133 40.800 -0.104 0.000 0.963 153 D HN 0.442 nan 8.370 nan 0.000 0.450 154 N N 0.781 119.401 118.700 -0.133 0.000 2.036 154 N HA -0.176 4.564 4.740 0.000 0.000 0.195 154 N C 2.084 177.543 175.510 -0.086 0.000 1.037 154 N CA 1.061 53.959 53.050 -0.253 0.000 0.855 154 N CB -0.274 38.053 38.487 -0.266 0.000 1.033 154 N HN 0.180 nan 8.380 nan 0.000 0.423 155 L N 0.316 121.552 121.223 0.022 0.000 2.093 155 L HA -0.051 4.289 4.340 0.000 0.000 0.208 155 L C 2.391 179.345 176.870 0.141 0.000 1.085 155 L CA 0.629 55.540 54.840 0.118 0.000 0.755 155 L CB -0.232 41.893 42.059 0.111 0.000 0.904 155 L HN 0.205 nan 8.230 nan 0.000 0.435 156 M N -1.185 118.473 119.600 0.097 0.000 2.630 156 M HA -0.034 4.446 4.480 0.000 0.000 0.254 156 M C 0.473 176.833 176.300 0.099 0.000 1.092 156 M CA 0.937 56.292 55.300 0.092 0.000 1.087 156 M CB -0.688 31.924 32.600 0.020 0.000 1.453 156 M HN 0.071 nan 8.290 nan 0.000 0.509 157 D N 0.642 121.116 120.400 0.122 0.000 2.749 157 D HA 0.189 4.829 4.640 0.000 0.000 0.338 157 D C 1.038 177.540 176.300 0.336 0.000 1.236 157 D CA -0.055 54.045 54.000 0.167 0.000 0.845 157 D CB 0.167 41.030 40.800 0.105 0.000 1.080 157 D HN 0.192 nan 8.370 nan 0.000 0.497 158 L N 0.285 121.687 121.223 0.299 0.000 2.351 158 L HA -0.095 4.245 4.340 0.000 0.000 0.220 158 L C 2.459 179.451 176.870 0.203 0.000 1.127 158 L CA 1.210 56.227 54.840 0.296 0.000 0.786 158 L CB -0.207 41.970 42.059 0.198 0.000 0.914 158 L HN 0.282 nan 8.230 nan 0.000 0.443 159 G N 0.276 109.253 108.800 0.294 0.000 2.475 159 G HA2 -0.323 3.637 3.960 0.000 0.000 0.220 159 G HA3 -0.323 3.637 3.960 0.000 0.000 0.220 159 G C 1.399 176.432 174.900 0.221 0.000 1.125 159 G CA 1.025 46.356 45.100 0.385 0.000 0.755 159 G HN 0.656 nan 8.290 nan 0.000 0.565 160 H N 0.725 119.896 119.070 0.169 0.000 2.466 160 H HA -0.023 4.533 4.556 0.000 0.000 0.297 160 H C 2.465 177.790 175.328 -0.006 0.000 1.113 160 H CA 1.397 57.501 56.048 0.094 0.000 1.273 160 H CB -1.004 28.772 29.762 0.024 0.000 1.371 160 H HN 0.343 nan 8.280 nan 0.000 0.528 161 A N 1.161 123.590 122.820 -0.652 0.000 2.042 161 A HA -0.309 4.011 4.320 0.000 0.000 0.222 161 A C 2.485 179.921 177.584 -0.246 0.000 1.167 161 A CA 2.118 53.977 52.037 -0.295 0.000 0.649 161 A CB -0.750 18.259 19.000 0.015 0.000 0.809 161 A HN 0.509 nan 8.150 nan 0.000 0.457 162 Q N -1.490 118.046 119.800 -0.440 0.000 2.135 162 Q HA -0.178 4.162 4.340 0.000 0.000 0.204 162 Q C 1.326 176.821 176.000 -0.843 0.000 0.981 162 Q CA 2.306 57.617 55.803 -0.820 0.000 0.856 162 Q CB -0.360 27.367 28.738 -1.685 0.000 0.902 162 Q HN 0.810 nan 8.270 nan 0.000 0.425 163 Y N -2.789 117.354 120.300 -0.262 0.000 2.609 163 Y HA 0.158 4.708 4.550 0.000 0.000 0.281 163 Y C 2.000 177.817 175.900 -0.140 0.000 1.132 163 Y CA 0.317 58.318 58.100 -0.164 0.000 1.264 163 Y CB 0.031 38.418 38.460 -0.123 0.000 1.325 163 Y HN -0.141 nan 8.280 nan 0.000 0.514 164 V N 0.048 119.935 119.914 -0.045 0.000 2.307 164 V HA -0.234 3.886 4.120 0.000 0.000 0.245 164 V C 1.153 177.113 176.094 -0.224 0.000 1.045 164 V CA 1.833 64.030 62.300 -0.171 0.000 1.024 164 V CB -0.516 31.150 31.823 -0.261 0.000 0.651 164 V HN 0.477 nan 8.190 nan 0.000 0.449 165 H N -0.413 118.644 119.070 -0.022 0.000 2.568 165 H HA 0.260 4.816 4.556 0.000 0.000 0.302 165 H C 1.877 177.190 175.328 -0.024 0.000 1.065 165 H CA -0.175 55.863 56.048 -0.016 0.000 1.140 165 H CB -0.368 29.428 29.762 0.057 0.000 1.474 165 H HN 0.344 nan 8.280 nan 0.000 0.545 166 R N 1.249 121.745 120.500 -0.006 0.000 2.265 166 R HA -0.263 4.077 4.340 0.000 0.000 0.268 166 R C 1.767 178.049 176.300 -0.029 0.000 1.178 166 R CA 1.777 57.836 56.100 -0.068 0.000 1.005 166 R CB 0.030 30.295 30.300 -0.060 0.000 0.891 166 R HN 0.338 nan 8.270 nan 0.000 0.472 167 A N -1.314 121.522 122.820 0.026 0.000 2.178 167 A HA 0.049 4.369 4.320 0.000 0.000 0.211 167 A C 1.217 178.838 177.584 0.061 0.000 1.157 167 A CA 0.926 52.982 52.037 0.031 0.000 0.780 167 A CB 0.073 19.094 19.000 0.035 0.000 0.828 167 A HN 0.427 nan 8.150 nan 0.000 0.476 168 N N -0.575 118.197 118.700 0.120 0.000 2.724 168 N HA 0.224 4.964 4.740 0.000 0.000 0.226 168 N C 1.391 176.946 175.510 0.075 0.000 1.030 168 N CA 0.904 54.053 53.050 0.165 0.000 1.038 168 N CB -0.183 38.552 38.487 0.413 0.000 1.475 168 N HN 0.212 nan 8.380 nan 0.000 0.472 169 A N 0.385 123.277 122.820 0.120 0.000 2.276 169 A HA 0.103 4.423 4.320 0.000 0.000 0.212 169 A C 0.617 178.143 177.584 -0.096 0.000 1.230 169 A CA 0.016 52.040 52.037 -0.021 0.000 0.844 169 A CB -0.536 18.501 19.000 0.062 0.000 0.860 169 A HN 0.234 nan 8.150 nan 0.000 0.486 170 Q N 0.684 120.427 119.800 -0.096 0.000 2.315 170 Q HA 0.276 4.616 4.340 0.000 0.000 0.289 170 Q C -0.617 175.300 176.000 -0.138 0.000 1.044 170 Q CA 1.228 56.938 55.803 -0.154 0.000 0.920 170 Q CB 0.202 28.869 28.738 -0.118 0.000 1.214 170 Q HN 0.296 nan 8.270 nan 0.000 0.392 171 T N 3.830 118.294 114.554 -0.151 0.000 3.032 171 T HA 0.172 4.522 4.350 0.000 0.000 0.312 171 T C -0.744 173.930 174.700 -0.042 0.000 1.078 171 T CA -0.609 61.442 62.100 -0.082 0.000 1.028 171 T CB 0.850 69.694 68.868 -0.041 0.000 1.091 171 T HN 0.723 nan 8.240 nan 0.000 0.457 172 D N 1.063 121.444 120.400 -0.032 0.000 2.319 172 D HA 0.162 4.802 4.640 0.000 0.000 0.230 172 D C 1.131 177.438 176.300 0.012 0.000 1.094 172 D CA -0.180 53.813 54.000 -0.011 0.000 0.856 172 D CB 0.300 41.085 40.800 -0.024 0.000 0.915 172 D HN 0.491 nan 8.370 nan 0.000 0.517 173 A N -0.288 122.547 122.820 0.025 0.000 2.571 173 A HA 0.197 4.517 4.320 0.000 0.000 0.274 173 A C 1.071 178.687 177.584 0.053 0.000 1.196 173 A CA -0.581 51.464 52.037 0.014 0.000 0.957 173 A CB -0.526 18.455 19.000 -0.031 0.000 1.150 173 A HN 0.111 nan 8.150 nan 0.000 0.539 174 F N 1.363 121.278 119.950 -0.059 0.000 2.250 174 F HA -0.140 4.387 4.527 0.000 0.000 0.301 174 F C 1.114 176.907 175.800 -0.012 0.000 1.077 174 F CA 1.841 59.816 58.000 -0.041 0.000 1.348 174 F CB 0.261 39.227 39.000 -0.055 0.000 1.040 174 F HN 0.301 nan 8.300 nan 0.000 0.509 175 D N -0.300 120.113 120.400 0.021 0.000 2.340 175 D HA 0.020 4.660 4.640 0.000 0.000 0.220 175 D C 1.226 177.480 176.300 -0.076 0.000 1.039 175 D CA 0.412 54.386 54.000 -0.043 0.000 0.866 175 D CB -0.087 40.732 40.800 0.032 0.000 0.913 175 D HN 0.396 nan 8.370 nan 0.000 0.523 176 R N 0.234 120.686 120.500 -0.080 0.000 2.586 176 R HA 0.199 4.539 4.340 0.000 0.000 0.336 176 R C 0.014 176.253 176.300 -0.102 0.000 1.060 176 R CA -0.555 55.501 56.100 -0.073 0.000 1.079 176 R CB 0.597 30.866 30.300 -0.051 0.000 1.317 176 R HN -0.057 nan 8.270 nan 0.000 0.568 177 L N 2.789 123.912 121.223 -0.167 0.000 2.426 177 L HA 0.044 4.384 4.340 0.000 0.000 0.271 177 L C 0.137 176.932 176.870 -0.125 0.000 1.169 177 L CA 0.501 55.229 54.840 -0.186 0.000 0.836 177 L CB 0.459 42.297 42.059 -0.368 0.000 1.112 177 L HN 0.258 nan 8.230 nan 0.000 0.465 178 E N 4.489 124.641 120.200 -0.080 0.000 2.265 178 E HA 0.559 4.909 4.350 0.000 0.000 0.262 178 E C -1.070 175.522 176.600 -0.014 0.000 0.889 178 E CA -0.890 55.485 56.400 -0.042 0.000 0.789 178 E CB 1.401 31.087 29.700 -0.022 0.000 1.221 178 E HN 0.493 nan 8.360 nan 0.000 0.414 179 R N 1.613 122.107 120.500 -0.010 0.000 2.782 179 R HA 0.554 4.894 4.340 0.000 0.000 0.258 179 R C -0.443 175.872 176.300 0.026 0.000 1.055 179 R CA -0.980 55.129 56.100 0.016 0.000 1.065 179 R CB 1.247 31.552 30.300 0.009 0.000 1.172 179 R HN 0.511 nan 8.270 nan 0.000 0.510 180 E N 0.925 121.149 120.200 0.040 0.000 2.343 180 E HA 0.194 4.544 4.350 0.000 0.000 0.288 180 E C -1.524 175.103 176.600 0.044 0.000 0.907 180 E CA -0.378 56.045 56.400 0.039 0.000 0.792 180 E CB 2.350 32.076 29.700 0.044 0.000 1.275 180 E HN 0.197 nan 8.360 nan 0.000 0.402 181 V N 4.266 124.201 119.914 0.036 0.000 2.483 181 V HA 0.556 4.676 4.120 0.000 0.000 0.295 181 V C 0.254 176.372 176.094 0.039 0.000 1.035 181 V CA -0.588 61.736 62.300 0.041 0.000 0.896 181 V CB 1.462 33.304 31.823 0.031 0.000 0.986 181 V HN 0.502 nan 8.190 nan 0.000 0.447 182 I N 5.038 125.637 120.570 0.049 0.000 2.447 182 I HA 0.482 4.652 4.170 0.000 0.000 0.287 182 I C -0.186 175.969 176.117 0.062 0.000 1.023 182 I CA -0.832 60.496 61.300 0.047 0.000 1.083 182 I CB 1.990 40.014 38.000 0.041 0.000 1.245 182 I HN 0.494 nan 8.210 nan 0.000 0.434 183 V N 2.664 122.612 119.914 0.057 0.000 2.837 183 V HA 1.055 5.175 4.120 0.000 0.000 0.310 183 V C 0.334 176.473 176.094 0.075 0.000 1.059 183 V CA -0.234 62.110 62.300 0.073 0.000 1.004 183 V CB 1.281 33.139 31.823 0.058 0.000 1.045 183 V HN 0.897 nan 8.190 nan 0.000 0.465 184 G N 0.439 109.299 108.800 0.099 0.000 2.550 184 G HA2 0.418 4.378 3.960 0.000 0.000 0.293 184 G HA3 0.418 4.378 3.960 0.000 0.000 0.293 184 G C -1.910 173.052 174.900 0.103 0.000 1.402 184 G CA -0.561 44.589 45.100 0.083 0.000 0.784 184 G HN 0.806 nan 8.290 nan 0.000 0.482 185 D N -0.047 120.398 120.400 0.074 0.000 2.338 185 D HA 0.445 5.085 4.640 0.000 0.000 0.255 185 D C 1.437 177.783 176.300 0.077 0.000 1.237 185 D CA 1.311 55.357 54.000 0.077 0.000 0.883 185 D CB 0.300 41.130 40.800 0.050 0.000 1.087 185 D HN 1.540 nan 8.370 nan 0.000 0.485 186 G N 3.676 112.554 108.800 0.131 0.000 2.187 186 G HA2 -0.296 3.664 3.960 0.000 0.000 0.261 186 G HA3 -0.296 3.664 3.960 0.000 0.000 0.261 186 G C 0.278 175.159 174.900 -0.031 0.000 1.000 186 G CA 0.700 45.841 45.100 0.069 0.000 0.718 186 G HN 0.624 nan 8.290 nan 0.000 0.519 187 E N -0.692 119.600 120.200 0.155 0.000 2.304 187 E HA 0.671 5.021 4.350 0.000 0.000 0.277 187 E C -0.770 176.015 176.600 0.307 0.000 0.898 187 E CA -0.976 55.524 56.400 0.166 0.000 0.764 187 E CB 1.453 31.181 29.700 0.047 0.000 1.216 187 E HN 0.248 nan 8.360 nan 0.000 0.419 188 I N 2.905 123.733 120.570 0.430 0.000 2.619 188 I HA 0.311 4.481 4.170 0.000 0.000 0.292 188 I C -0.733 175.530 176.117 0.244 0.000 1.100 188 I CA -0.736 60.747 61.300 0.304 0.000 1.043 188 I CB 2.298 40.462 38.000 0.273 0.000 1.239 188 I HN 0.447 nan 8.210 nan 0.000 0.420 189 Q N 3.911 123.803 119.800 0.152 0.000 2.356 189 Q HA 0.743 5.083 4.340 0.000 0.000 0.270 189 Q C -1.080 174.984 176.000 0.107 0.000 1.058 189 Q CA -0.879 55.002 55.803 0.130 0.000 0.802 189 Q CB 3.149 31.941 28.738 0.090 0.000 1.303 189 Q HN 0.753 nan 8.270 nan 0.000 0.444 190 A N 3.076 125.967 122.820 0.120 0.000 2.273 190 A HA 0.633 4.953 4.320 0.000 0.000 0.315 190 A C -1.207 176.448 177.584 0.118 0.000 1.256 190 A CA -0.453 51.648 52.037 0.106 0.000 0.851 190 A CB 0.398 19.464 19.000 0.109 0.000 1.172 190 A HN 0.496 nan 8.150 nan 0.000 0.508 191 L N 2.392 123.677 121.223 0.103 0.000 2.325 191 L HA 0.752 5.092 4.340 0.000 0.000 0.278 191 L C 0.037 176.977 176.870 0.117 0.000 1.023 191 L CA 0.009 54.923 54.840 0.124 0.000 0.811 191 L CB 1.643 43.765 42.059 0.105 0.000 1.249 191 L HN 0.853 nan 8.230 nan 0.000 0.431 192 M N 3.015 122.702 119.600 0.145 0.000 2.421 192 M HA 0.505 4.986 4.480 0.000 0.000 0.287 192 M C -1.755 174.606 176.300 0.103 0.000 1.183 192 M CA -0.638 54.723 55.300 0.101 0.000 0.916 192 M CB 2.259 34.913 32.600 0.090 0.000 1.701 192 M HN 0.587 nan 8.290 nan 0.000 0.470 193 K N 4.303 124.720 120.400 0.029 0.000 2.422 193 K HA 0.664 4.984 4.320 0.000 0.000 0.251 193 K C -1.764 174.767 176.600 -0.115 0.000 0.933 193 K CA -0.568 55.684 56.287 -0.058 0.000 0.798 193 K CB 1.816 34.301 32.500 -0.025 0.000 1.238 193 K HN 0.795 nan 8.250 nan 0.000 0.428 194 I N 5.777 126.227 120.570 -0.200 0.000 2.750 194 I HA 0.268 4.438 4.170 0.000 0.000 0.279 194 I C -2.272 173.707 176.117 -0.230 0.000 1.206 194 I CA -1.793 59.409 61.300 -0.164 0.000 1.101 194 I CB 1.256 39.185 38.000 -0.118 0.000 1.431 194 I HN 0.368 nan 8.210 nan 0.000 0.551 195 P HA 0.203 nan 4.420 nan 0.000 0.282 195 P C 0.523 177.744 177.300 -0.130 0.000 1.259 195 P CA 0.062 63.044 63.100 -0.198 0.000 0.826 195 P CB 1.309 32.921 31.700 -0.147 0.000 1.064 196 G N 0.377 109.106 108.800 -0.118 0.000 2.369 196 G HA2 0.033 3.993 3.960 0.000 0.000 0.286 196 G HA3 0.033 3.993 3.960 0.000 0.000 0.286 196 G C 0.344 175.200 174.900 -0.073 0.000 0.938 196 G CA 0.165 45.217 45.100 -0.080 0.000 1.271 196 G HN 0.902 nan 8.290 nan 0.000 0.488 197 G N -1.179 107.569 108.800 -0.086 0.000 2.708 197 G HA2 0.774 4.734 3.960 0.000 0.000 0.289 197 G HA3 0.774 4.734 3.960 0.000 0.000 0.289 197 G C -0.397 174.459 174.900 -0.074 0.000 1.416 197 G CA 0.086 45.144 45.100 -0.071 0.000 0.829 197 G HN 0.633 nan 8.290 nan 0.000 0.480 198 T N 3.147 117.664 114.554 -0.062 0.000 2.814 198 T HA 0.441 4.791 4.350 0.000 0.000 0.297 198 T C -2.026 172.627 174.700 -0.079 0.000 0.956 198 T CA -0.442 61.621 62.100 -0.062 0.000 1.123 198 T CB 1.363 70.202 68.868 -0.049 0.000 0.902 198 T HN 0.410 nan 8.240 nan 0.000 0.528 199 P HA 0.134 nan 4.420 nan 0.000 0.271 199 P C 0.095 177.333 177.300 -0.103 0.000 1.216 199 P CA -0.443 62.591 63.100 -0.111 0.000 0.776 199 P CB 0.633 32.269 31.700 -0.107 0.000 0.881 200 S N 1.420 117.042 115.700 -0.130 0.000 2.617 200 S HA 0.010 4.480 4.470 0.000 0.000 0.259 200 S C 1.430 175.976 174.600 -0.092 0.000 1.301 200 S CA -0.272 57.861 58.200 -0.112 0.000 0.984 200 S CB 0.322 63.438 63.200 -0.140 0.000 0.954 200 S HN 0.352 nan 8.310 nan 0.000 0.572 201 V N 1.112 120.994 119.914 -0.054 0.000 2.392 201 V HA -0.124 3.996 4.120 0.000 0.000 0.249 201 V C 2.062 178.148 176.094 -0.013 0.000 1.059 201 V CA 2.325 64.614 62.300 -0.018 0.000 1.051 201 V CB -0.839 30.992 31.823 0.012 0.000 0.658 201 V HN 0.832 nan 8.190 nan 0.000 0.455 202 L N -0.111 121.076 121.223 -0.060 0.000 1.988 202 L HA -0.104 4.236 4.340 0.000 0.000 0.207 202 L C 2.418 179.199 176.870 -0.149 0.000 1.071 202 L CA 2.520 57.309 54.840 -0.085 0.000 0.744 202 L CB -0.683 41.198 42.059 -0.296 0.000 0.893 202 L HN 0.247 nan 8.230 nan 0.000 0.433 203 M N -0.416 118.963 119.600 -0.368 0.000 2.202 203 M HA -0.146 4.334 4.480 0.000 0.000 0.262 203 M C 2.382 178.618 176.300 -0.108 0.000 1.063 203 M CA 1.661 56.708 55.300 -0.422 0.000 1.097 203 M CB -1.965 30.411 32.600 -0.373 0.000 1.382 203 M HN 0.457 nan 8.290 nan 0.000 0.413 204 A N 0.835 123.618 122.820 -0.062 0.000 1.851 204 A HA -0.197 4.123 4.320 0.000 0.000 0.216 204 A C 2.264 179.877 177.584 0.048 0.000 1.195 204 A CA 1.863 53.892 52.037 -0.013 0.000 0.622 204 A CB -0.653 18.338 19.000 -0.014 0.000 0.831 204 A HN 0.498 nan 8.150 nan 0.000 0.444 205 K N -1.477 118.981 120.400 0.098 0.000 2.211 205 K HA -0.142 4.178 4.320 0.000 0.000 0.204 205 K C 1.596 178.295 176.600 0.165 0.000 1.047 205 K CA 1.407 57.772 56.287 0.130 0.000 0.935 205 K CB -0.353 32.241 32.500 0.157 0.000 0.728 205 K HN 0.455 nan 8.250 nan 0.000 0.452 206 F N 1.075 120.961 119.950 -0.106 0.000 2.060 206 F HA -0.083 4.444 4.527 0.000 0.000 0.295 206 F C 1.727 177.346 175.800 -0.302 0.000 1.120 206 F CA 1.014 58.871 58.000 -0.238 0.000 1.205 206 F CB -0.460 38.338 39.000 -0.338 0.000 0.986 206 F HN -0.123 nan 8.300 nan 0.000 0.470 207 L N 0.162 121.376 121.223 -0.014 0.000 2.713 207 L HA 0.054 4.394 4.340 0.000 0.000 0.245 207 L C -0.039 176.812 176.870 -0.031 0.000 1.169 207 L CA -0.008 54.792 54.840 -0.065 0.000 0.962 207 L CB -0.823 41.207 42.059 -0.047 0.000 1.161 207 L HN 0.120 nan 8.230 nan 0.000 0.427 208 R N 0.723 121.215 120.500 -0.013 0.000 3.146 208 R HA -0.169 4.171 4.340 0.000 0.000 0.250 208 R C 0.903 177.206 176.300 0.005 0.000 0.912 208 R CA 0.712 56.814 56.100 0.004 0.000 0.633 208 R CB -2.149 28.152 30.300 0.001 0.000 1.180 208 R HN 0.610 nan 8.270 nan 0.000 0.464 209 G N -0.430 108.376 108.800 0.011 0.000 2.334 209 G HA2 -0.074 3.886 3.960 0.000 0.000 0.279 209 G HA3 -0.074 3.886 3.960 0.000 0.000 0.279 209 G C 0.237 175.135 174.900 -0.004 0.000 0.918 209 G CA 0.309 45.412 45.100 0.004 0.000 1.314 209 G HN 0.882 nan 8.290 nan 0.000 0.463 210 A N 1.048 123.861 122.820 -0.011 0.000 2.306 210 A HA 0.732 5.052 4.320 0.000 0.000 0.314 210 A C 0.549 178.123 177.584 -0.018 0.000 1.164 210 A CA -0.131 51.897 52.037 -0.015 0.000 0.822 210 A CB 0.726 19.714 19.000 -0.020 0.000 1.130 210 A HN 0.771 nan 8.150 nan 0.000 0.496 211 N N 0.266 118.957 118.700 -0.015 0.000 2.405 211 N HA 0.519 5.259 4.740 0.000 0.000 0.269 211 N C -0.224 175.274 175.510 -0.019 0.000 1.249 211 N CA 0.713 53.754 53.050 -0.016 0.000 0.974 211 N CB 0.586 39.066 38.487 -0.011 0.000 1.204 211 N HN 1.281 nan 8.380 nan 0.000 0.565 212 T N -2.710 111.832 114.554 -0.020 0.000 0.541 212 T HA -0.115 4.236 4.350 0.000 0.000 0.774 212 T C -2.767 171.914 174.700 -0.031 0.000 0.992 212 T CA -1.018 61.069 62.100 -0.022 0.000 4.077 212 T CB -1.973 66.886 68.868 -0.016 0.000 2.303 212 T HN 0.409 nan 8.240 nan 0.000 0.398 213 P HA 0.510 nan 4.420 nan 0.000 0.273 213 P C -0.118 177.147 177.300 -0.059 0.000 1.248 213 P CA -0.443 62.628 63.100 -0.047 0.000 0.817 213 P CB 0.343 32.018 31.700 -0.042 0.000 0.995 214 V N -0.410 119.452 119.914 -0.085 0.000 3.242 214 V HA 0.364 4.484 4.120 0.000 0.000 0.298 214 V C -1.898 174.087 176.094 -0.183 0.000 1.352 214 V CA -0.600 61.633 62.300 -0.113 0.000 1.052 214 V CB 2.632 34.385 31.823 -0.117 0.000 1.101 214 V HN 0.332 nan 8.190 nan 0.000 0.446 215 D N 3.003 123.247 120.400 -0.260 0.000 2.425 215 D HA 0.774 5.415 4.640 0.000 0.000 0.240 215 D C -0.128 175.667 176.300 -0.842 0.000 1.080 215 D CA 0.302 53.995 54.000 -0.511 0.000 0.836 215 D CB 1.823 42.335 40.800 -0.480 0.000 1.125 215 D HN 0.918 nan 8.370 nan 0.000 0.525 216 A N 2.515 124.865 122.820 -0.782 0.000 2.269 216 A HA 0.828 5.148 4.320 0.000 0.000 0.327 216 A C -1.083 175.991 177.584 -0.850 0.000 1.112 216 A CA -0.691 50.963 52.037 -0.639 0.000 0.865 216 A CB 1.386 20.188 19.000 -0.329 0.000 1.227 216 A HN 0.494 nan 8.150 nan 0.000 0.498 217 W N 0.372 121.673 121.300 0.001 0.000 3.132 217 W HA 0.339 4.999 4.660 0.000 0.000 0.337 217 W C -1.388 175.177 176.519 0.076 0.000 1.082 217 W CA -0.828 56.568 57.345 0.084 0.000 1.242 217 W CB 1.928 31.511 29.460 0.204 0.000 1.354 217 W HN 0.711 nan 8.180 nan 0.000 0.461 218 N N 2.695 121.564 118.700 0.281 0.000 2.716 218 N HA 0.175 4.915 4.740 0.000 0.000 0.253 218 N C -0.995 174.666 175.510 0.253 0.000 1.170 218 N CA -0.186 52.994 53.050 0.217 0.000 0.807 218 N CB 0.980 39.539 38.487 0.120 0.000 1.183 218 N HN 0.129 nan 8.380 nan 0.000 0.524 219 D N 0.709 121.308 120.400 0.332 0.000 2.272 219 D HA 0.504 5.144 4.640 0.000 0.000 0.247 219 D C -0.121 176.335 176.300 0.260 0.000 0.990 219 D CA -0.338 53.823 54.000 0.269 0.000 0.931 219 D CB 2.243 43.189 40.800 0.243 0.000 1.195 219 D HN 0.237 nan 8.370 nan 0.000 0.477 220 I N -0.190 120.507 120.570 0.213 0.000 2.644 220 I HA 0.256 4.426 4.170 0.000 0.000 0.291 220 I C -1.299 174.943 176.117 0.208 0.000 1.180 220 I CA -0.732 60.703 61.300 0.226 0.000 1.040 220 I CB 1.967 40.102 38.000 0.226 0.000 1.255 220 I HN 0.117 nan 8.210 nan 0.000 0.422 221 R N 6.436 127.059 120.500 0.205 0.000 2.393 221 R HA 0.338 4.678 4.340 0.000 0.000 0.310 221 R C -2.071 174.390 176.300 0.268 0.000 0.968 221 R CA -0.538 55.672 56.100 0.185 0.000 0.867 221 R CB 1.313 31.660 30.300 0.077 0.000 1.124 221 R HN 0.699 nan 8.270 nan 0.000 0.450 222 W N 5.697 127.062 121.300 0.109 0.000 2.573 222 W HA 0.434 5.094 4.660 0.000 0.000 0.326 222 W C -1.326 175.264 176.519 0.119 0.000 1.049 222 W CA -0.580 56.847 57.345 0.137 0.000 1.220 222 W CB 1.337 30.871 29.460 0.124 0.000 1.373 222 W HN 0.456 nan 8.180 nan 0.000 0.507 223 N N 4.526 122.700 118.700 -0.878 0.000 2.269 223 N HA 0.162 4.902 4.740 0.000 0.000 0.304 223 N C -1.210 173.415 175.510 -1.475 0.000 1.072 223 N CA -0.911 51.569 53.050 -0.951 0.000 0.802 223 N CB 2.087 40.367 38.487 -0.346 0.000 1.348 223 N HN 0.560 nan 8.380 nan 0.000 0.484 224 K N 1.758 121.450 120.400 -1.181 0.000 2.369 224 K HA -0.209 4.112 4.320 0.000 0.000 0.245 224 K C 0.323 176.732 176.600 -0.317 0.000 1.112 224 K CA 0.571 56.481 56.287 -0.628 0.000 1.179 224 K CB -0.330 32.038 32.500 -0.220 0.000 0.734 224 K HN 0.463 nan 8.250 nan 0.000 0.502 225 V N 0.755 120.758 119.914 0.150 0.000 0.652 225 V HA -0.391 3.729 4.120 0.000 0.000 0.092 225 V C 0.215 176.686 176.094 0.628 0.000 1.294 225 V CA 1.718 64.249 62.300 0.386 0.000 3.220 225 V CB -1.563 30.277 31.823 0.030 0.000 0.454 225 V HN 1.093 nan 8.190 nan 0.000 0.449 226 S N -0.029 115.879 115.700 0.347 0.000 2.801 226 S HA 0.791 5.261 4.470 0.000 0.000 0.236 226 S C -0.505 174.302 174.600 0.344 0.000 0.852 226 S CA 0.500 58.995 58.200 0.492 0.000 1.089 226 S CB 0.951 64.488 63.200 0.561 0.000 1.376 226 S HN 2.155 nan 8.310 nan 0.000 0.470 227 A N 1.927 124.873 122.820 0.211 0.000 2.291 227 A HA 0.889 5.209 4.320 0.000 0.000 0.311 227 A C -0.481 177.335 177.584 0.387 0.000 1.224 227 A CA -0.460 51.777 52.037 0.333 0.000 0.821 227 A CB 0.759 20.010 19.000 0.419 0.000 1.172 227 A HN 0.583 nan 8.150 nan 0.000 0.494 228 M N 1.930 121.849 119.600 0.532 0.000 2.530 228 M HA 0.599 5.079 4.480 0.000 0.000 0.307 228 M C -1.252 175.383 176.300 0.559 0.000 1.161 228 M CA -0.721 54.874 55.300 0.491 0.000 0.903 228 M CB 2.484 35.366 32.600 0.471 0.000 1.711 228 M HN 0.558 nan 8.290 nan 0.000 0.451 229 L N 3.649 125.075 121.223 0.338 0.000 2.406 229 L HA 0.582 4.922 4.340 0.000 0.000 0.272 229 L C -1.088 175.954 176.870 0.285 0.000 0.980 229 L CA -0.295 54.707 54.840 0.269 0.000 0.831 229 L CB 1.226 43.205 42.059 -0.133 0.000 1.253 229 L HN 0.831 nan 8.230 nan 0.000 0.406 230 N N 3.490 122.423 118.700 0.387 0.000 2.502 230 N HA 0.496 5.236 4.740 0.000 0.000 0.280 230 N C -1.368 174.380 175.510 0.397 0.000 1.223 230 N CA -0.457 52.808 53.050 0.358 0.000 0.966 230 N CB 1.032 39.725 38.487 0.344 0.000 1.203 230 N HN 0.428 nan 8.380 nan 0.000 0.565 231 F N 0.558 120.628 119.950 0.201 0.000 2.610 231 F HA 0.504 5.031 4.527 0.000 0.000 0.355 231 F C -1.470 174.466 175.800 0.228 0.000 1.140 231 F CA -1.171 56.951 58.000 0.203 0.000 1.037 231 F CB 0.664 39.743 39.000 0.133 0.000 1.287 231 F HN 0.321 nan 8.300 nan 0.000 0.457 232 I N 5.741 126.256 120.570 -0.091 0.000 2.328 232 I HA 0.581 4.751 4.170 0.000 0.000 0.287 232 I C -0.034 175.973 176.117 -0.183 0.000 1.012 232 I CA -0.492 60.763 61.300 -0.075 0.000 1.195 232 I CB 0.617 38.610 38.000 -0.011 0.000 1.350 232 I HN 0.663 nan 8.210 nan 0.000 0.464 233 A N 6.096 128.854 122.820 -0.103 0.000 2.401 233 A HA 0.873 5.193 4.320 0.000 0.000 0.310 233 A C -1.246 176.471 177.584 0.222 0.000 1.075 233 A CA -0.649 51.433 52.037 0.075 0.000 0.746 233 A CB 2.473 21.547 19.000 0.125 0.000 1.277 233 A HN 0.437 nan 8.150 nan 0.000 0.425 234 V N 0.213 120.246 119.914 0.199 0.000 2.932 234 V HA 0.844 4.964 4.120 0.000 0.000 0.307 234 V C -0.765 175.424 176.094 0.158 0.000 1.147 234 V CA 0.341 62.670 62.300 0.048 0.000 0.951 234 V CB 1.946 33.696 31.823 -0.121 0.000 1.031 234 V HN 2.060 nan 8.190 nan 0.000 0.426 235 A N 7.031 129.922 122.820 0.119 0.000 2.520 235 A HA 0.940 5.260 4.320 0.000 0.000 0.298 235 A C -3.075 174.543 177.584 0.057 0.000 1.051 235 A CA -1.631 50.503 52.037 0.162 0.000 0.690 235 A CB 2.260 21.487 19.000 0.378 0.000 1.281 235 A HN 0.619 nan 8.150 nan 0.000 0.402 236 P HA 0.043 nan 4.420 nan 0.000 0.256 236 P C 0.434 177.745 177.300 0.019 0.000 1.173 236 P CA 1.285 64.396 63.100 0.018 0.000 0.768 236 P CB 0.900 32.613 31.700 0.023 0.000 0.758 237 E N 4.088 124.284 120.200 -0.007 0.000 3.211 237 E HA -0.237 4.113 4.350 0.000 0.000 0.393 237 E C 0.369 176.964 176.600 -0.009 0.000 1.515 237 E CA 2.538 58.931 56.400 -0.011 0.000 1.385 237 E CB -1.885 27.817 29.700 0.003 0.000 1.616 237 E HN 0.651 nan 8.360 nan 0.000 0.489 238 G N 0.739 109.551 108.800 0.021 0.000 3.749 238 G HA2 0.557 4.517 3.960 0.000 0.000 0.339 238 G HA3 0.557 4.517 3.960 0.000 0.000 0.339 238 G C -0.351 174.610 174.900 0.102 0.000 1.513 238 G CA 0.368 45.495 45.100 0.045 0.000 1.035 238 G HN 0.605 nan 8.290 nan 0.000 0.480 239 T N -0.405 114.251 114.554 0.170 0.000 2.919 239 T HA 0.768 5.118 4.350 0.000 0.000 0.282 239 T C -2.549 172.326 174.700 0.291 0.000 1.020 239 T CA -1.858 60.353 62.100 0.186 0.000 0.994 239 T CB 2.027 70.987 68.868 0.153 0.000 1.180 239 T HN 0.054 nan 8.240 nan 0.000 0.566 240 P HA 0.207 nan 4.420 nan 0.000 0.270 240 P C 0.418 177.608 177.300 -0.183 0.000 1.227 240 P CA -0.448 62.683 63.100 0.053 0.000 0.788 240 P CB 0.499 32.193 31.700 -0.009 0.000 0.926 241 K N 0.914 120.968 120.400 -0.577 0.000 2.314 241 K HA -0.100 4.220 4.320 0.000 0.000 0.198 241 K C 1.580 177.784 176.600 -0.659 0.000 1.045 241 K CA 0.758 56.164 56.287 -1.468 0.000 0.988 241 K CB 0.162 31.749 32.500 -1.522 0.000 0.783 241 K HN 0.305 nan 8.250 nan 0.000 0.484 242 E N 0.987 120.978 120.200 -0.348 0.000 2.021 242 E HA -0.123 4.227 4.350 0.000 0.000 0.189 242 E C 1.703 178.259 176.600 -0.074 0.000 0.980 242 E CA 1.474 57.761 56.400 -0.188 0.000 0.803 242 E CB -0.051 29.566 29.700 -0.138 0.000 0.766 242 E HN 0.172 nan 8.360 nan 0.000 0.449 243 Q N 0.919 120.694 119.800 -0.042 0.000 2.500 243 Q HA -0.001 4.339 4.340 0.000 0.000 0.213 243 Q C 0.423 176.469 176.000 0.077 0.000 0.974 243 Q CA 0.787 56.606 55.803 0.027 0.000 0.918 243 Q CB -0.480 28.273 28.738 0.025 0.000 0.980 243 Q HN 0.310 nan 8.270 nan 0.000 0.505 244 S N 0.050 115.788 115.700 0.064 0.000 2.562 244 S HA 0.236 4.706 4.470 0.000 0.000 0.281 244 S C 0.422 175.176 174.600 0.256 0.000 1.333 244 S CA -0.653 57.642 58.200 0.157 0.000 1.052 244 S CB 0.931 64.249 63.200 0.197 0.000 0.884 244 S HN 0.196 nan 8.310 nan 0.000 0.506 245 I N 4.723 125.410 120.570 0.195 0.000 2.710 245 I HA 0.136 4.306 4.170 0.000 0.000 0.286 245 I C 0.762 177.043 176.117 0.274 0.000 1.181 245 I CA 0.433 61.838 61.300 0.175 0.000 1.430 245 I CB 0.085 38.033 38.000 -0.086 0.000 1.367 245 I HN 0.850 nan 8.210 nan 0.000 0.577 246 H N 3.463 122.704 119.070 0.284 0.000 2.990 246 H HA 0.505 5.061 4.556 0.000 0.000 0.343 246 H C -1.616 173.951 175.328 0.398 0.000 1.270 246 H CA -1.040 55.130 56.048 0.204 0.000 1.118 246 H CB 1.683 31.351 29.762 -0.155 0.000 1.861 246 H HN 0.363 nan 8.280 nan 0.000 0.544 247 S N 0.956 116.862 115.700 0.342 0.000 2.647 247 S HA 0.441 4.911 4.470 0.000 0.000 0.300 247 S C -0.945 173.823 174.600 0.279 0.000 1.129 247 S CA -0.859 57.518 58.200 0.294 0.000 1.029 247 S CB 0.693 64.115 63.200 0.371 0.000 1.007 247 S HN 0.600 nan 8.310 nan 0.000 0.484 248 R N 3.079 123.753 120.500 0.289 0.000 2.204 248 R HA 0.423 4.763 4.340 0.000 0.000 0.341 248 R C 0.578 177.023 176.300 0.242 0.000 1.035 248 R CA -0.385 55.882 56.100 0.279 0.000 0.887 248 R CB 1.134 31.543 30.300 0.182 0.000 1.114 248 R HN 0.661 nan 8.270 nan 0.000 0.473 249 G N 1.859 110.853 108.800 0.323 0.000 2.339 249 G HA2 0.126 4.086 3.960 0.000 0.000 0.287 249 G HA3 0.126 4.086 3.960 0.000 0.000 0.287 249 G C -0.175 174.924 174.900 0.332 0.000 1.163 249 G CA -0.252 45.053 45.100 0.342 0.000 0.872 249 G HN 0.347 nan 8.290 nan 0.000 0.464 250 T N 3.245 117.895 114.554 0.160 0.000 2.761 250 T HA 0.271 4.621 4.350 0.000 0.000 0.296 250 T C -0.361 174.334 174.700 -0.008 0.000 0.934 250 T CA 0.202 62.454 62.100 0.252 0.000 1.091 250 T CB 0.131 69.098 68.868 0.164 0.000 0.896 250 T HN 0.493 nan 8.240 nan 0.000 0.515 251 H N 3.998 123.372 119.070 0.506 0.000 2.917 251 H HA 0.361 4.917 4.556 0.000 0.000 0.279 251 H C -0.592 175.004 175.328 0.447 0.000 1.211 251 H CA -0.317 56.065 56.048 0.558 0.000 1.534 251 H CB 0.597 30.662 29.762 0.506 0.000 1.581 251 H HN 0.471 nan 8.280 nan 0.000 0.510 252 I N 3.941 124.798 120.570 0.477 0.000 2.433 252 I HA 0.280 4.450 4.170 0.000 0.000 0.292 252 I C -0.329 176.022 176.117 0.390 0.000 1.001 252 I CA -0.636 60.874 61.300 0.349 0.000 1.119 252 I CB 2.257 40.326 38.000 0.115 0.000 1.289 252 I HN 0.174 nan 8.210 nan 0.000 0.438 253 L N 5.485 126.888 121.223 0.301 0.000 2.329 253 L HA 0.619 4.959 4.340 0.000 0.000 0.279 253 L C -0.426 176.625 176.870 0.302 0.000 1.014 253 L CA -0.353 54.638 54.840 0.253 0.000 0.814 253 L CB 2.067 44.237 42.059 0.186 0.000 1.257 253 L HN 0.504 nan 8.230 nan 0.000 0.424 254 T N 3.148 117.868 114.554 0.277 0.000 2.890 254 T HA 0.366 4.716 4.350 0.000 0.000 0.295 254 T C -2.686 172.003 174.700 -0.019 0.000 0.993 254 T CA -1.184 61.031 62.100 0.191 0.000 0.979 254 T CB 1.881 70.966 68.868 0.362 0.000 0.967 254 T HN 0.291 nan 8.240 nan 0.000 0.441 255 P HA 0.141 nan 4.420 nan 0.000 0.268 255 P C 0.382 177.490 177.300 -0.320 0.000 1.205 255 P CA 0.063 62.970 63.100 -0.321 0.000 0.771 255 P CB 1.701 33.098 31.700 -0.505 0.000 0.858 256 E N 2.098 122.160 120.200 -0.231 0.000 2.121 256 E HA 0.013 4.364 4.350 0.000 0.000 0.194 256 E C 0.430 176.974 176.600 -0.093 0.000 0.940 256 E CA 0.672 56.958 56.400 -0.190 0.000 0.884 256 E CB 0.372 29.895 29.700 -0.294 0.000 0.874 256 E HN 0.604 nan 8.360 nan 0.000 0.471 257 T N -1.956 112.622 114.554 0.039 0.000 2.807 257 T HA 0.255 4.605 4.350 0.000 0.000 0.277 257 T C 0.702 175.616 174.700 0.355 0.000 1.006 257 T CA -0.524 61.695 62.100 0.199 0.000 1.006 257 T CB 1.343 70.285 68.868 0.124 0.000 1.274 257 T HN -0.030 nan 8.240 nan 0.000 0.569 258 E N 0.313 120.704 120.200 0.318 0.000 2.265 258 E HA 0.094 4.444 4.350 0.000 0.000 0.196 258 E C 1.478 178.159 176.600 0.135 0.000 0.996 258 E CA 1.394 57.903 56.400 0.181 0.000 0.832 258 E CB -0.595 29.089 29.700 -0.027 0.000 0.756 258 E HN 0.762 nan 8.360 nan 0.000 0.491 259 A N -0.351 122.529 122.820 0.099 0.000 2.564 259 A HA 0.431 4.751 4.320 0.000 0.000 0.279 259 A C -0.038 177.566 177.584 0.032 0.000 1.232 259 A CA 0.235 52.305 52.037 0.054 0.000 0.950 259 A CB 0.057 19.076 19.000 0.032 0.000 1.138 259 A HN 0.161 nan 8.150 nan 0.000 0.526 260 S N -1.078 114.643 115.700 0.034 0.000 2.570 260 S HA 0.730 5.200 4.470 0.000 0.000 0.270 260 S C -0.588 173.935 174.600 -0.128 0.000 1.149 260 S CA -0.245 57.912 58.200 -0.072 0.000 0.837 260 S CB 1.256 64.442 63.200 -0.023 0.000 1.124 260 S HN 1.354 nan 8.310 nan 0.000 0.465 261 C N 0.197 119.316 119.300 -0.302 0.000 3.318 261 C HA 0.786 5.246 4.460 0.000 0.000 0.322 261 C C -1.045 173.688 174.990 -0.428 0.000 1.398 261 C CA -0.774 58.070 59.018 -0.289 0.000 1.339 261 C CB 0.609 28.320 27.740 -0.048 0.000 1.668 261 C HN 1.027 nan 8.230 nan 0.000 0.462 262 H N 0.098 119.137 119.070 -0.051 0.000 2.463 262 H HA 0.436 4.992 4.556 0.000 0.000 0.332 262 H C -1.508 173.695 175.328 -0.208 0.000 1.127 262 H CA 0.071 56.047 56.048 -0.120 0.000 1.238 262 H CB 1.528 31.315 29.762 0.041 0.000 1.478 262 H HN 0.853 nan 8.280 nan 0.000 0.499 263 Y N 3.026 123.026 120.300 -0.499 0.000 2.332 263 Y HA 0.260 4.810 4.550 0.000 0.000 0.326 263 Y C -1.441 174.199 175.900 -0.434 0.000 0.978 263 Y CA -0.969 56.959 58.100 -0.287 0.000 1.205 263 Y CB 0.691 39.081 38.460 -0.116 0.000 1.131 263 Y HN 0.401 nan 8.280 nan 0.000 0.462 264 F N 7.684 127.905 119.950 0.452 0.000 2.411 264 F HA 0.416 4.943 4.527 0.000 0.000 0.352 264 F C -0.573 175.308 175.800 0.134 0.000 1.123 264 F CA -0.895 57.166 58.000 0.101 0.000 1.044 264 F CB 0.725 39.715 39.000 -0.017 0.000 1.135 264 F HN 0.348 nan 8.300 nan 0.000 0.461 265 F N 0.374 120.333 119.950 0.014 0.000 2.593 265 F HA 1.043 5.570 4.527 0.000 0.000 0.320 265 F C -0.309 175.440 175.800 -0.084 0.000 1.060 265 F CA -1.593 56.333 58.000 -0.123 0.000 0.940 265 F CB 1.757 40.548 39.000 -0.348 0.000 1.268 265 F HN 0.642 nan 8.300 nan 0.000 0.475 266 G N -0.137 108.732 108.800 0.115 0.000 2.547 266 G HA2 0.488 4.448 3.960 0.000 0.000 0.291 266 G HA3 0.488 4.448 3.960 0.000 0.000 0.291 266 G C -2.225 172.754 174.900 0.131 0.000 1.471 266 G CA -0.680 44.481 45.100 0.103 0.000 0.798 266 G HN 0.945 nan 8.290 nan 0.000 0.504 267 S N -0.644 115.134 115.700 0.130 0.000 2.561 267 S HA 0.737 5.207 4.470 0.000 0.000 0.303 267 S C -0.577 174.064 174.600 0.068 0.000 1.110 267 S CA -0.416 57.861 58.200 0.128 0.000 1.034 267 S CB 1.551 64.834 63.200 0.137 0.000 1.010 267 S HN 0.845 nan 8.310 nan 0.000 0.482 268 S N 4.466 120.212 115.700 0.075 0.000 2.622 268 S HA 0.428 4.898 4.470 0.000 0.000 0.283 268 S C -0.140 174.559 174.600 0.165 0.000 1.197 268 S CA -0.910 57.329 58.200 0.064 0.000 1.146 268 S CB 0.445 63.612 63.200 -0.056 0.000 1.007 268 S HN 0.827 nan 8.310 nan 0.000 0.478 269 R N 1.817 122.328 120.500 0.018 0.000 2.720 269 R HA 0.552 4.892 4.340 0.000 0.000 0.272 269 R C 0.085 176.208 176.300 -0.296 0.000 0.991 269 R CA -0.856 55.100 56.100 -0.240 0.000 1.010 269 R CB 0.457 30.201 30.300 -0.927 0.000 1.141 269 R HN 0.404 nan 8.270 nan 0.000 0.494 270 N N 1.111 119.529 118.700 -0.470 0.000 2.234 270 N HA 0.077 4.817 4.740 0.000 0.000 0.227 270 N C -0.947 174.435 175.510 -0.214 0.000 1.151 270 N CA -0.467 52.282 53.050 -0.501 0.000 0.865 270 N CB 0.125 38.187 38.487 -0.707 0.000 1.066 270 N HN 0.569 nan 8.380 nan 0.000 0.515 271 F N -3.300 116.528 119.950 -0.205 0.000 2.576 271 F HA 0.731 5.258 4.527 0.000 0.000 0.313 271 F C 0.959 176.678 175.800 -0.136 0.000 1.078 271 F CA -0.859 57.052 58.000 -0.149 0.000 0.921 271 F CB 1.297 40.219 39.000 -0.130 0.000 1.232 271 F HN -0.077 nan 8.300 nan 0.000 0.459 272 G N 2.219 111.065 108.800 0.078 0.000 2.296 272 G HA2 -0.331 3.629 3.960 0.000 0.000 0.282 272 G HA3 -0.331 3.629 3.960 0.000 0.000 0.282 272 G C 0.829 175.662 174.900 -0.112 0.000 1.014 272 G CA 0.754 45.855 45.100 0.002 0.000 0.812 272 G HN 0.889 nan 8.290 nan 0.000 0.508 273 I N -0.407 120.080 120.570 -0.138 0.000 2.181 273 I HA -0.158 4.012 4.170 0.000 0.000 0.247 273 I C 1.139 177.202 176.117 -0.090 0.000 1.081 273 I CA 1.737 62.953 61.300 -0.140 0.000 1.340 273 I CB -0.127 37.803 38.000 -0.117 0.000 1.036 273 I HN 0.126 nan 8.210 nan 0.000 0.417 274 D N 1.220 121.585 120.400 -0.060 0.000 2.970 274 D HA 0.152 4.792 4.640 0.000 0.000 0.282 274 D C -0.694 175.586 176.300 -0.032 0.000 1.291 274 D CA 0.218 54.193 54.000 -0.041 0.000 0.967 274 D CB 0.176 40.958 40.800 -0.028 0.000 1.017 274 D HN 0.157 nan 8.370 nan 0.000 0.512 275 D N 0.465 120.841 120.400 -0.041 0.000 2.386 275 D HA 0.206 4.846 4.640 0.000 0.000 0.247 275 D C -2.088 174.195 176.300 -0.028 0.000 1.336 275 D CA -1.908 52.075 54.000 -0.027 0.000 0.976 275 D CB 2.114 42.902 40.800 -0.020 0.000 1.257 275 D HN -0.141 nan 8.370 nan 0.000 0.570 276 P HA -0.138 nan 4.420 nan 0.000 0.218 276 P C 1.034 178.331 177.300 -0.005 0.000 1.146 276 P CA 0.928 64.021 63.100 -0.011 0.000 0.813 276 P CB 0.503 32.200 31.700 -0.005 0.000 0.778 277 E N -1.171 119.027 120.200 -0.003 0.000 2.028 277 E HA -0.140 4.210 4.350 0.000 0.000 0.190 277 E C 1.883 178.486 176.600 0.004 0.000 0.984 277 E CA 1.103 57.506 56.400 0.006 0.000 0.800 277 E CB -0.960 28.747 29.700 0.010 0.000 0.758 277 E HN 0.185 nan 8.360 nan 0.000 0.448 278 M N 1.827 121.420 119.600 -0.011 0.000 2.149 278 M HA -0.156 4.324 4.480 0.000 0.000 0.261 278 M C 1.134 177.408 176.300 -0.044 0.000 1.064 278 M CA 1.451 56.733 55.300 -0.030 0.000 1.102 278 M CB -0.429 32.136 32.600 -0.057 0.000 1.369 278 M HN -0.117 nan 8.290 nan 0.000 0.408 279 D N -0.468 119.908 120.400 -0.040 0.000 2.104 279 D HA -0.115 4.525 4.640 0.000 0.000 0.194 279 D C 1.977 178.287 176.300 0.017 0.000 0.994 279 D CA 1.810 55.797 54.000 -0.022 0.000 0.830 279 D CB -0.888 39.902 40.800 -0.017 0.000 0.959 279 D HN 0.549 nan 8.370 nan 0.000 0.452 280 G N 0.308 109.122 108.800 0.023 0.000 2.448 280 G HA2 -0.179 3.781 3.960 0.000 0.000 0.219 280 G HA3 -0.179 3.781 3.960 0.000 0.000 0.219 280 G C 1.791 176.732 174.900 0.068 0.000 1.127 280 G CA 0.840 45.966 45.100 0.043 0.000 0.766 280 G HN 0.261 nan 8.290 nan 0.000 0.552 281 V N 0.620 120.573 119.914 0.064 0.000 2.379 281 V HA -0.056 4.064 4.120 0.000 0.000 0.245 281 V C 2.816 179.006 176.094 0.161 0.000 1.044 281 V CA 1.178 63.540 62.300 0.102 0.000 1.036 281 V CB -0.387 31.480 31.823 0.073 0.000 0.664 281 V HN 0.322 nan 8.190 nan 0.000 0.453 282 L N -0.599 120.696 121.223 0.119 0.000 2.044 282 L HA -0.074 4.266 4.340 0.000 0.000 0.205 282 L C 2.848 179.864 176.870 0.244 0.000 1.075 282 L CA 1.441 56.396 54.840 0.192 0.000 0.747 282 L CB -0.525 41.592 42.059 0.097 0.000 0.903 282 L HN 0.182 nan 8.230 nan 0.000 0.435 283 R N -0.512 120.084 120.500 0.160 0.000 2.105 283 R HA -0.135 4.205 4.340 0.000 0.000 0.239 283 R C 2.468 178.839 176.300 0.118 0.000 1.135 283 R CA 1.604 57.792 56.100 0.147 0.000 0.967 283 R CB -0.393 29.969 30.300 0.103 0.000 0.861 283 R HN 0.278 nan 8.270 nan 0.000 0.442 284 S N 0.439 116.212 115.700 0.121 0.000 2.355 284 S HA -0.171 4.299 4.470 0.000 0.000 0.222 284 S C 1.397 176.049 174.600 0.087 0.000 1.031 284 S CA 1.092 59.347 58.200 0.091 0.000 0.993 284 S CB -0.391 62.870 63.200 0.103 0.000 0.859 284 S HN 0.543 nan 8.310 nan 0.000 0.453 285 W N 2.652 123.954 121.300 0.005 0.000 2.317 285 W HA -0.260 4.400 4.660 0.000 0.000 0.318 285 W C 1.786 178.247 176.519 -0.096 0.000 1.227 285 W CA 1.805 59.135 57.345 -0.025 0.000 1.269 285 W CB -0.694 28.783 29.460 0.029 0.000 1.155 285 W HN 0.401 nan 8.180 nan 0.000 0.484 286 Q N 0.588 120.254 119.800 -0.224 0.000 2.061 286 Q HA -0.175 4.166 4.340 0.000 0.000 0.204 286 Q C 2.652 178.312 176.000 -0.567 0.000 0.984 286 Q CA 2.246 57.740 55.803 -0.515 0.000 0.846 286 Q CB -0.764 27.833 28.738 -0.235 0.000 0.902 286 Q HN 0.335 nan 8.270 nan 0.000 0.421 287 A N 0.836 123.489 122.820 -0.278 0.000 1.877 287 A HA -0.278 4.042 4.320 0.000 0.000 0.216 287 A C 2.093 179.533 177.584 -0.240 0.000 1.186 287 A CA 1.788 53.705 52.037 -0.199 0.000 0.620 287 A CB -0.579 18.383 19.000 -0.064 0.000 0.822 287 A HN 0.284 nan 8.150 nan 0.000 0.443 288 Q N -0.152 119.501 119.800 -0.245 0.000 1.965 288 Q HA 0.031 4.371 4.340 0.000 0.000 0.200 288 Q C 2.114 177.904 176.000 -0.349 0.000 0.981 288 Q CA 2.505 58.169 55.803 -0.231 0.000 0.834 288 Q CB -0.735 27.909 28.738 -0.156 0.000 0.900 288 Q HN 0.491 nan 8.270 nan 0.000 0.426 289 A N 0.340 122.744 122.820 -0.693 0.000 1.832 289 A HA -0.064 4.257 4.320 0.000 0.000 0.214 289 A C 1.981 179.261 177.584 -0.507 0.000 1.204 289 A CA 1.482 52.997 52.037 -0.870 0.000 0.606 289 A CB -0.884 16.755 19.000 -2.269 0.000 0.849 289 A HN 0.436 nan 8.150 nan 0.000 0.445 290 L N -0.134 120.700 121.223 -0.648 0.000 2.027 290 L HA -0.102 4.238 4.340 0.000 0.000 0.206 290 L C 2.565 179.255 176.870 -0.300 0.000 1.074 290 L CA 1.511 56.108 54.840 -0.405 0.000 0.745 290 L CB -1.546 40.094 42.059 -0.697 0.000 0.898 290 L HN 0.243 nan 8.230 nan 0.000 0.433 291 V N -0.543 119.144 119.914 -0.379 0.000 2.649 291 V HA -0.129 3.992 4.120 0.000 0.000 0.248 291 V C 2.457 178.478 176.094 -0.121 0.000 1.054 291 V CA 1.261 63.427 62.300 -0.223 0.000 1.073 291 V CB -0.174 31.528 31.823 -0.202 0.000 0.699 291 V HN 0.435 nan 8.190 nan 0.000 0.463 292 K N 0.398 120.721 120.400 -0.129 0.000 2.159 292 K HA -0.012 4.308 4.320 0.000 0.000 0.210 292 K C 2.093 178.665 176.600 -0.047 0.000 1.026 292 K CA 0.748 56.989 56.287 -0.076 0.000 0.959 292 K CB -0.008 32.446 32.500 -0.077 0.000 0.890 292 K HN 0.400 nan 8.250 nan 0.000 0.459 293 E N 0.964 121.139 120.200 -0.041 0.000 2.058 293 E HA -0.197 4.153 4.350 0.000 0.000 0.194 293 E C 1.743 178.351 176.600 0.013 0.000 0.997 293 E CA 1.498 57.900 56.400 0.004 0.000 0.801 293 E CB -0.057 29.686 29.700 0.072 0.000 0.746 293 E HN 0.371 nan 8.360 nan 0.000 0.450 294 D N 0.653 121.087 120.400 0.057 0.000 2.117 294 D HA -0.134 4.506 4.640 0.000 0.000 0.198 294 D C 1.841 178.147 176.300 0.010 0.000 0.982 294 D CA 0.879 54.912 54.000 0.055 0.000 0.828 294 D CB -0.126 40.754 40.800 0.133 0.000 0.967 294 D HN 0.046 nan 8.370 nan 0.000 0.464 295 K N 0.910 121.314 120.400 0.006 0.000 2.020 295 K HA -0.166 4.154 4.320 0.000 0.000 0.212 295 K C 2.074 178.664 176.600 -0.018 0.000 1.050 295 K CA 1.222 57.504 56.287 -0.008 0.000 0.929 295 K CB -0.143 32.348 32.500 -0.015 0.000 0.714 295 K HN -0.100 nan 8.250 nan 0.000 0.443 296 V N 0.545 120.447 119.914 -0.019 0.000 2.231 296 V HA -0.292 3.828 4.120 0.000 0.000 0.248 296 V C 2.349 178.427 176.094 -0.028 0.000 1.054 296 V CA 2.009 64.296 62.300 -0.021 0.000 1.015 296 V CB -0.434 31.376 31.823 -0.021 0.000 0.638 296 V HN 0.216 nan 8.190 nan 0.000 0.444 297 V N 0.628 120.521 119.914 -0.034 0.000 2.287 297 V HA -0.222 3.898 4.120 0.000 0.000 0.248 297 V C 2.527 178.591 176.094 -0.051 0.000 1.053 297 V CA 2.266 64.539 62.300 -0.045 0.000 1.027 297 V CB -0.733 31.055 31.823 -0.057 0.000 0.646 297 V HN 0.582 nan 8.190 nan 0.000 0.447 298 V N -1.540 118.342 119.914 -0.053 0.000 2.548 298 V HA -0.141 3.979 4.120 0.000 0.000 0.249 298 V C 2.096 178.163 176.094 -0.046 0.000 1.055 298 V CA 1.776 64.042 62.300 -0.057 0.000 1.065 298 V CB -0.841 30.944 31.823 -0.064 0.000 0.681 298 V HN 0.600 nan 8.190 nan 0.000 0.462 299 E N 1.412 121.590 120.200 -0.036 0.000 2.152 299 E HA -0.034 4.316 4.350 0.000 0.000 0.192 299 E C 2.379 178.964 176.600 -0.025 0.000 0.983 299 E CA 1.219 57.602 56.400 -0.028 0.000 0.818 299 E CB -0.297 29.391 29.700 -0.020 0.000 0.758 299 E HN 0.721 nan 8.360 nan 0.000 0.467 300 A N 1.380 124.182 122.820 -0.029 0.000 1.898 300 A HA -0.128 4.192 4.320 0.000 0.000 0.216 300 A C 2.167 179.732 177.584 -0.031 0.000 1.181 300 A CA 0.843 52.863 52.037 -0.029 0.000 0.620 300 A CB -0.490 18.490 19.000 -0.033 0.000 0.819 300 A HN 0.110 nan 8.150 nan 0.000 0.442 301 I N -0.602 119.946 120.570 -0.037 0.000 2.286 301 I HA -0.232 3.938 4.170 0.000 0.000 0.248 301 I C 2.513 178.614 176.117 -0.028 0.000 1.115 301 I CA 1.726 63.004 61.300 -0.037 0.000 1.392 301 I CB -0.245 37.726 38.000 -0.048 0.000 1.065 301 I HN 0.371 nan 8.210 nan 0.000 0.418 302 E N 1.477 121.660 120.200 -0.028 0.000 2.110 302 E HA -0.198 4.152 4.350 0.000 0.000 0.193 302 E C 2.199 178.794 176.600 -0.009 0.000 0.988 302 E CA 1.409 57.797 56.400 -0.020 0.000 0.804 302 E CB -0.061 29.627 29.700 -0.021 0.000 0.745 302 E HN 0.274 nan 8.360 nan 0.000 0.458 303 R N -0.407 120.088 120.500 -0.009 0.000 2.237 303 R HA 0.032 4.373 4.340 0.000 0.000 0.219 303 R C 1.780 178.085 176.300 0.007 0.000 1.080 303 R CA 0.973 57.072 56.100 -0.002 0.000 0.995 303 R CB -0.045 30.251 30.300 -0.007 0.000 0.875 303 R HN 0.072 nan 8.270 nan 0.000 0.462 304 R N -0.210 120.292 120.500 0.005 0.000 2.334 304 R HA 0.108 4.448 4.340 0.000 0.000 0.216 304 R C 1.881 178.218 176.300 0.061 0.000 0.905 304 R CA -0.097 56.019 56.100 0.026 0.000 1.064 304 R CB 0.124 30.421 30.300 -0.006 0.000 1.046 304 R HN 0.086 nan 8.270 nan 0.000 0.508 305 R N 1.170 121.689 120.500 0.032 0.000 2.081 305 R HA -0.114 4.226 4.340 0.000 0.000 0.235 305 R C 1.948 178.268 176.300 0.034 0.000 1.131 305 R CA 1.661 57.775 56.100 0.023 0.000 0.960 305 R CB -0.175 30.125 30.300 -0.001 0.000 0.856 305 R HN 0.209 nan 8.270 nan 0.000 0.436 306 A N 0.144 122.989 122.820 0.041 0.000 1.908 306 A HA -0.250 4.070 4.320 0.000 0.000 0.218 306 A C 2.043 179.654 177.584 0.045 0.000 1.181 306 A CA 1.544 53.600 52.037 0.033 0.000 0.627 306 A CB -0.931 18.091 19.000 0.037 0.000 0.818 306 A HN 0.642 nan 8.150 nan 0.000 0.445 307 Y N 0.763 121.051 120.300 -0.020 0.000 2.163 307 Y HA -0.168 4.382 4.550 0.000 0.000 0.288 307 Y C 2.549 178.436 175.900 -0.022 0.000 1.136 307 Y CA 2.248 60.336 58.100 -0.020 0.000 1.147 307 Y CB -0.199 38.250 38.460 -0.019 0.000 0.987 307 Y HN 0.214 nan 8.280 nan 0.000 0.509 308 V N -1.570 118.435 119.914 0.150 0.000 2.407 308 V HA -0.217 3.903 4.120 0.000 0.000 0.248 308 V C 1.754 177.821 176.094 -0.045 0.000 1.055 308 V CA 2.227 64.565 62.300 0.063 0.000 1.049 308 V CB -0.739 31.127 31.823 0.071 0.000 0.662 308 V HN 0.473 nan 8.190 nan 0.000 0.455 309 E N 1.205 121.378 120.200 -0.045 0.000 2.072 309 E HA -0.022 4.328 4.350 0.000 0.000 0.190 309 E C 2.472 179.014 176.600 -0.097 0.000 0.982 309 E CA 1.181 57.545 56.400 -0.060 0.000 0.803 309 E CB -0.407 29.267 29.700 -0.043 0.000 0.755 309 E HN 0.705 nan 8.360 nan 0.000 0.453 310 A N 2.016 124.757 122.820 -0.133 0.000 1.883 310 A HA -0.156 4.164 4.320 0.000 0.000 0.217 310 A C 1.398 178.861 177.584 -0.201 0.000 1.186 310 A CA 1.147 53.086 52.037 -0.163 0.000 0.624 310 A CB -0.373 18.508 19.000 -0.199 0.000 0.822 310 A HN 0.147 nan 8.150 nan 0.000 0.444 311 N N -1.497 117.027 118.700 -0.293 0.000 2.418 311 N HA 0.352 5.092 4.740 0.000 0.000 0.283 311 N C 0.538 175.964 175.510 -0.140 0.000 1.267 311 N CA 0.532 53.431 53.050 -0.252 0.000 0.975 311 N CB 0.379 38.636 38.487 -0.384 0.000 1.167 311 N HN 0.186 nan 8.380 nan 0.000 0.581 312 G N 0.226 108.970 108.800 -0.093 0.000 3.959 312 G HA2 0.294 4.254 3.960 0.000 0.000 0.298 312 G HA3 0.294 4.254 3.960 0.000 0.000 0.298 312 G C 0.315 175.193 174.900 -0.038 0.000 1.211 312 G CA -0.254 44.811 45.100 -0.059 0.000 1.001 312 G HN 0.392 nan 8.290 nan 0.000 0.561 313 I N 1.053 121.605 120.570 -0.031 0.000 2.533 313 I HA 0.217 4.387 4.170 0.000 0.000 0.284 313 I C 0.474 176.586 176.117 -0.008 0.000 1.109 313 I CA 0.122 61.420 61.300 -0.002 0.000 1.412 313 I CB 0.617 38.640 38.000 0.037 0.000 1.396 313 I HN 0.054 nan 8.210 nan 0.000 0.543 314 R N 6.607 127.101 120.500 -0.009 0.000 2.803 314 R HA 0.542 4.882 4.340 0.000 0.000 0.276 314 R C -2.281 174.010 176.300 -0.015 0.000 0.978 314 R CA -1.691 54.400 56.100 -0.016 0.000 0.939 314 R CB 1.189 31.477 30.300 -0.019 0.000 1.179 314 R HN 0.474 nan 8.270 nan 0.000 0.472 315 P HA 0.160 nan 4.420 nan 0.000 0.272 315 P C -1.265 176.022 177.300 -0.021 0.000 1.223 315 P CA -0.431 62.656 63.100 -0.023 0.000 0.784 315 P CB 1.018 32.700 31.700 -0.031 0.000 0.923 316 A N 4.271 127.078 122.820 -0.020 0.000 2.273 316 A HA 0.492 4.812 4.320 0.000 0.000 0.320 316 A C 0.425 177.997 177.584 -0.020 0.000 1.358 316 A CA -0.741 51.285 52.037 -0.019 0.000 0.910 316 A CB 0.084 19.074 19.000 -0.017 0.000 1.159 316 A HN 0.432 nan 8.150 nan 0.000 0.526 317 M N 2.446 122.034 119.600 -0.019 0.000 2.242 317 M HA 0.356 4.836 4.480 0.000 0.000 0.344 317 M C -0.070 176.222 176.300 -0.013 0.000 1.140 317 M CA 0.383 55.672 55.300 -0.018 0.000 1.160 317 M CB 0.182 32.770 32.600 -0.020 0.000 1.491 317 M HN 0.559 nan 8.290 nan 0.000 0.459 318 L N 0.700 121.917 121.223 -0.009 0.000 2.299 318 L HA 0.405 4.745 4.340 0.000 0.000 0.268 318 L C 1.448 178.317 176.870 -0.002 0.000 1.012 318 L CA -0.463 54.375 54.840 -0.004 0.000 0.816 318 L CB 1.414 43.475 42.059 0.003 0.000 1.355 318 L HN 0.848 nan 8.230 nan 0.000 0.457 319 S N -1.406 114.292 115.700 -0.003 0.000 2.507 319 S HA -0.125 4.345 4.470 0.000 0.000 0.235 319 S C 1.370 175.969 174.600 -0.003 0.000 0.988 319 S CA 0.691 58.886 58.200 -0.007 0.000 0.944 319 S CB -0.838 62.352 63.200 -0.016 0.000 0.762 319 S HN 0.784 nan 8.310 nan 0.000 0.526 320 C N -0.261 119.046 119.300 0.012 0.000 2.697 320 C HA 0.409 4.869 4.460 0.000 0.000 0.267 320 C C 1.243 176.253 174.990 0.034 0.000 1.278 320 C CA -0.606 58.430 59.018 0.030 0.000 1.708 320 C CB -0.863 26.920 27.740 0.072 0.000 1.860 320 C HN 0.339 nan 8.230 nan 0.000 0.589 321 D N 1.345 121.754 120.400 0.015 0.000 2.339 321 D HA -0.026 4.614 4.640 0.000 0.000 0.217 321 D C 1.921 178.215 176.300 -0.010 0.000 1.050 321 D CA 0.313 54.315 54.000 0.002 0.000 0.856 321 D CB -0.154 40.640 40.800 -0.010 0.000 0.922 321 D HN 0.684 nan 8.370 nan 0.000 0.518 322 E N 1.447 121.645 120.200 -0.004 0.000 2.033 322 E HA -0.239 4.111 4.350 0.000 0.000 0.199 322 E C 1.981 178.570 176.600 -0.018 0.000 1.011 322 E CA 1.318 57.712 56.400 -0.010 0.000 0.815 322 E CB 0.135 29.834 29.700 -0.001 0.000 0.755 322 E HN 0.165 nan 8.360 nan 0.000 0.451 323 A N 1.092 123.909 122.820 -0.004 0.000 1.883 323 A HA -0.173 4.147 4.320 0.000 0.000 0.217 323 A C 2.383 179.931 177.584 -0.060 0.000 1.186 323 A CA 2.219 54.250 52.037 -0.011 0.000 0.624 323 A CB -0.844 18.173 19.000 0.029 0.000 0.822 323 A HN 0.435 nan 8.150 nan 0.000 0.444 324 A N -0.705 122.084 122.820 -0.051 0.000 1.902 324 A HA -0.004 4.316 4.320 0.000 0.000 0.217 324 A C 2.234 179.744 177.584 -0.123 0.000 1.181 324 A CA 1.824 53.807 52.037 -0.090 0.000 0.623 324 A CB -0.919 18.048 19.000 -0.056 0.000 0.818 324 A HN 0.414 nan 8.150 nan 0.000 0.443 325 V N -0.147 119.714 119.914 -0.088 0.000 2.358 325 V HA -0.249 3.871 4.120 0.000 0.000 0.246 325 V C 2.640 178.667 176.094 -0.111 0.000 1.047 325 V CA 2.188 64.435 62.300 -0.088 0.000 1.035 325 V CB -0.797 30.992 31.823 -0.057 0.000 0.658 325 V HN 0.515 nan 8.190 nan 0.000 0.452 326 R N -0.508 119.926 120.500 -0.110 0.000 2.073 326 R HA -0.117 4.223 4.340 0.000 0.000 0.234 326 R C 2.300 178.464 176.300 -0.227 0.000 1.134 326 R CA 1.461 57.490 56.100 -0.118 0.000 0.952 326 R CB -0.601 29.654 30.300 -0.075 0.000 0.850 326 R HN 0.374 nan 8.270 nan 0.000 0.433 327 V N 0.340 120.041 119.914 -0.356 0.000 2.287 327 V HA -0.284 3.836 4.120 0.000 0.000 0.248 327 V C 2.403 178.168 176.094 -0.548 0.000 1.053 327 V CA 2.134 63.985 62.300 -0.748 0.000 1.027 327 V CB -0.470 30.800 31.823 -0.923 0.000 0.646 327 V HN 0.389 nan 8.190 nan 0.000 0.447 328 S N -0.614 114.891 115.700 -0.325 0.000 2.383 328 S HA -0.236 4.234 4.470 0.000 0.000 0.229 328 S C 2.130 176.646 174.600 -0.140 0.000 1.030 328 S CA 1.745 59.822 58.200 -0.205 0.000 1.002 328 S CB -0.249 62.861 63.200 -0.150 0.000 0.829 328 S HN 0.591 nan 8.310 nan 0.000 0.467 329 R N 0.201 120.624 120.500 -0.129 0.000 2.153 329 R HA 0.085 4.425 4.340 0.000 0.000 0.218 329 R C 2.268 178.542 176.300 -0.044 0.000 1.072 329 R CA 1.057 57.115 56.100 -0.070 0.000 0.990 329 R CB -0.109 30.158 30.300 -0.055 0.000 0.889 329 R HN 0.365 nan 8.270 nan 0.000 0.452 330 E N 0.855 121.006 120.200 -0.081 0.000 2.107 330 E HA -0.100 4.250 4.350 0.000 0.000 0.191 330 E C 1.998 178.654 176.600 0.093 0.000 0.982 330 E CA 0.923 57.333 56.400 0.017 0.000 0.809 330 E CB -0.016 29.701 29.700 0.027 0.000 0.756 330 E HN 0.353 nan 8.360 nan 0.000 0.459 331 I N 1.021 121.619 120.570 0.047 0.000 2.202 331 I HA -0.246 3.924 4.170 0.000 0.000 0.242 331 I C 2.616 178.800 176.117 0.111 0.000 1.091 331 I CA 1.159 62.550 61.300 0.151 0.000 1.368 331 I CB -0.230 37.849 38.000 0.132 0.000 1.058 331 I HN 0.133 nan 8.210 nan 0.000 0.410 332 E N 1.601 121.828 120.200 0.046 0.000 2.085 332 E HA -0.260 4.090 4.350 0.000 0.000 0.194 332 E C 2.120 178.750 176.600 0.050 0.000 0.994 332 E CA 1.362 57.784 56.400 0.036 0.000 0.801 332 E CB 0.106 29.808 29.700 0.002 0.000 0.743 332 E HN 0.403 nan 8.360 nan 0.000 0.453 333 K N 0.185 120.618 120.400 0.054 0.000 2.057 333 K HA -0.113 4.207 4.320 0.000 0.000 0.207 333 K C 2.305 178.953 176.600 0.080 0.000 1.049 333 K CA 1.189 57.511 56.287 0.060 0.000 0.931 333 K CB -0.121 32.416 32.500 0.062 0.000 0.714 333 K HN 0.236 nan 8.250 nan 0.000 0.440 334 L N 1.106 122.395 121.223 0.110 0.000 2.083 334 L HA -0.193 4.147 4.340 0.000 0.000 0.209 334 L C 2.194 179.128 176.870 0.107 0.000 1.083 334 L CA 1.337 56.250 54.840 0.121 0.000 0.752 334 L CB -0.473 41.685 42.059 0.165 0.000 0.899 334 L HN 0.247 nan 8.230 nan 0.000 0.433 335 E N -0.060 120.204 120.200 0.107 0.000 2.077 335 E HA -0.254 4.096 4.350 0.000 0.000 0.193 335 E C 2.213 178.850 176.600 0.062 0.000 0.989 335 E CA 1.138 57.593 56.400 0.091 0.000 0.800 335 E CB -0.140 29.608 29.700 0.081 0.000 0.746 335 E HN 0.582 nan 8.360 nan 0.000 0.452 336 Q N 0.649 120.481 119.800 0.053 0.000 2.084 336 Q HA -0.134 4.206 4.340 0.000 0.000 0.202 336 Q C 2.441 178.467 176.000 0.043 0.000 0.978 336 Q CA 1.007 56.834 55.803 0.039 0.000 0.844 336 Q CB -0.170 28.587 28.738 0.033 0.000 0.898 336 Q HN 0.297 nan 8.270 nan 0.000 0.426 337 L N 0.734 121.988 121.223 0.053 0.000 1.990 337 L HA -0.251 4.089 4.340 0.000 0.000 0.213 337 L C 2.373 179.274 176.870 0.052 0.000 1.072 337 L CA 1.506 56.378 54.840 0.053 0.000 0.755 337 L CB -0.550 41.547 42.059 0.064 0.000 0.889 337 L HN 0.286 nan 8.230 nan 0.000 0.432 338 E N -0.023 120.212 120.200 0.059 0.000 2.058 338 E HA -0.249 4.101 4.350 0.000 0.000 0.194 338 E C 2.269 178.896 176.600 0.045 0.000 0.997 338 E CA 1.217 57.651 56.400 0.056 0.000 0.801 338 E CB -0.182 29.556 29.700 0.064 0.000 0.746 338 E HN 0.502 nan 8.360 nan 0.000 0.450 339 A N 1.208 124.052 122.820 0.040 0.000 1.978 339 A HA -0.185 4.135 4.320 0.000 0.000 0.220 339 A C 2.224 179.824 177.584 0.026 0.000 1.170 339 A CA 1.892 53.946 52.037 0.028 0.000 0.636 339 A CB -0.478 18.535 19.000 0.021 0.000 0.810 339 A HN 0.323 nan 8.150 nan 0.000 0.448 340 A N -0.545 122.292 122.820 0.030 0.000 1.843 340 A HA 0.110 4.430 4.320 0.000 0.000 0.213 340 A C 2.052 179.654 177.584 0.030 0.000 1.239 340 A CA 1.619 53.672 52.037 0.027 0.000 0.606 340 A CB -0.625 18.392 19.000 0.028 0.000 0.903 340 A HN 0.411 nan 8.150 nan 0.000 0.455 341 R N 0.334 120.855 120.500 0.036 0.000 2.222 341 R HA -0.188 4.152 4.340 0.000 0.000 0.235 341 R C 0.998 177.320 176.300 0.036 0.000 1.112 341 R CA 2.359 58.482 56.100 0.039 0.000 0.897 341 R CB -1.316 29.013 30.300 0.049 0.000 0.882 341 R HN 0.637 nan 8.270 nan 0.000 0.429 342 L N 0.000 121.246 121.223 0.038 0.000 2.949 342 L HA 0.000 4.340 4.340 0.000 0.000 0.249 342 L CA 0.000 54.861 54.840 0.035 0.000 0.813 342 L CB 0.000 42.084 42.059 0.041 0.000 0.961 342 L HN 0.000 nan 8.230 nan 0.000 0.502