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 2e7q_1_C DATA FIRST_RESID 1 DATA SEQUENCE KTISFNFNQF HQNEEQLKLQ RDARISSNSV LELTKVVNGV PTWNSTGRAL DATA SEQUENCE YAKPVQVWDS TTGNVASFET RFSFSIRQPF PRPHPADGLV FFIAPPNTQT DATA SEQUENCE GEGGGYFGIY NPLSPYPFVA VEFDTFRNTW DPQIPHIGID VNSVISTKTV DATA SEQUENCE PFTLDNGGIA NVVIKYDAST KILHVVLVFP SLGTIYTIAD IVDLKQVLPE DATA SEQUENCE SVNVGFSAAT GDPSGKQRNA TETHDILSWS FSASLPG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.633 176.600 0.056 0.000 0.988 1 K CA 0.000 56.315 56.287 0.047 0.000 0.838 1 K CB 0.000 32.530 32.500 0.050 0.000 1.064 2 T N -0.602 113.979 114.554 0.044 0.000 2.889 2 T HA 0.765 5.115 4.350 0.001 0.000 0.291 2 T C 0.356 175.089 174.700 0.054 0.000 0.995 2 T CA -0.715 61.410 62.100 0.042 0.000 1.092 2 T CB 1.040 69.919 68.868 0.019 0.000 0.954 2 T HN 0.977 nan 8.240 nan 0.000 0.506 3 I N 2.648 123.261 120.570 0.071 0.000 2.529 3 I HA 0.452 4.622 4.170 0.001 0.000 0.284 3 I C -0.744 175.428 176.117 0.090 0.000 1.088 3 I CA -0.395 60.967 61.300 0.103 0.000 1.062 3 I CB 1.235 39.327 38.000 0.154 0.000 1.218 3 I HN 0.994 nan 8.210 nan 0.000 0.442 4 S N 6.452 122.176 115.700 0.041 0.000 2.599 4 S HA 0.876 5.347 4.470 0.001 0.000 0.287 4 S C -0.878 173.703 174.600 -0.031 0.000 1.105 4 S CA -0.600 57.558 58.200 -0.070 0.000 0.899 4 S CB 2.212 65.342 63.200 -0.117 0.000 1.100 4 S HN 0.620 nan 8.310 nan 0.000 0.482 5 F N -0.486 119.333 119.950 -0.220 0.000 2.635 5 F HA 0.795 5.322 4.527 0.001 0.000 0.314 5 F C -1.355 174.182 175.800 -0.437 0.000 1.119 5 F CA -1.015 56.771 58.000 -0.356 0.000 1.000 5 F CB 0.837 39.530 39.000 -0.512 0.000 1.278 5 F HN 0.743 nan 8.300 nan 0.000 0.446 6 N N 1.788 120.335 118.700 -0.255 0.000 2.272 6 N HA 0.753 5.494 4.740 0.001 0.000 0.305 6 N C -2.259 173.007 175.510 -0.407 0.000 1.103 6 N CA -0.594 52.295 53.050 -0.268 0.000 0.791 6 N CB 1.624 40.017 38.487 -0.157 0.000 1.356 6 N HN 0.570 nan 8.380 nan 0.000 0.486 7 F N 1.604 121.595 119.950 0.068 0.000 2.659 7 F HA 0.421 4.948 4.527 0.001 0.000 0.342 7 F C 0.934 176.657 175.800 -0.129 0.000 1.168 7 F CA -0.698 57.285 58.000 -0.028 0.000 1.003 7 F CB 1.449 40.444 39.000 -0.008 0.000 1.267 7 F HN 0.605 nan 8.300 nan 0.000 0.463 8 N N 1.564 120.288 118.700 0.040 0.000 2.395 8 N HA 0.011 4.751 4.740 0.001 0.000 0.175 8 N C -0.314 175.131 175.510 -0.109 0.000 1.029 8 N CA 0.331 53.378 53.050 -0.005 0.000 0.897 8 N CB 0.407 38.905 38.487 0.018 0.000 0.991 8 N HN 0.641 nan 8.380 nan 0.000 0.441 9 Q N -0.563 119.098 119.800 -0.231 0.000 2.527 9 Q HA 0.288 4.629 4.340 0.001 0.000 0.280 9 Q C -1.715 173.946 176.000 -0.565 0.000 0.977 9 Q CA -0.778 54.799 55.803 -0.377 0.000 0.837 9 Q CB 0.882 29.493 28.738 -0.211 0.000 1.454 9 Q HN -0.098 nan 8.270 nan 0.000 0.387 10 F N 0.794 120.682 119.950 -0.104 0.000 2.420 10 F HA 0.466 4.993 4.527 0.001 0.000 0.342 10 F C -0.185 175.473 175.800 -0.236 0.000 1.113 10 F CA -0.535 57.404 58.000 -0.101 0.000 1.059 10 F CB 1.196 40.145 39.000 -0.085 0.000 1.128 10 F HN 0.508 nan 8.300 nan 0.000 0.475 11 H N 0.606 119.815 119.070 0.232 0.000 2.469 11 H HA 0.323 4.879 4.556 0.001 0.000 0.342 11 H C -0.535 174.874 175.328 0.135 0.000 1.115 11 H CA -0.969 55.171 56.048 0.155 0.000 1.204 11 H CB 0.955 30.794 29.762 0.129 0.000 1.492 11 H HN 0.549 nan 8.280 nan 0.000 0.499 12 Q N 0.830 120.749 119.800 0.197 0.000 2.428 12 Q HA 0.140 4.481 4.340 0.001 0.000 0.276 12 Q C 0.659 176.734 176.000 0.125 0.000 1.059 12 Q CA 0.554 56.434 55.803 0.127 0.000 0.923 12 Q CB 0.121 28.913 28.738 0.089 0.000 1.283 12 Q HN 1.030 nan 8.270 nan 0.000 0.447 13 N N 0.914 119.665 118.700 0.086 0.000 2.714 13 N HA -0.218 4.523 4.740 0.001 0.000 0.253 13 N C -0.389 175.176 175.510 0.092 0.000 1.024 13 N CA 1.186 54.278 53.050 0.070 0.000 0.726 13 N CB -1.679 36.841 38.487 0.055 0.000 0.908 13 N HN 0.569 nan 8.380 nan 0.000 0.542 14 E N -0.176 120.097 120.200 0.122 0.000 2.194 14 E HA 0.339 4.690 4.350 0.001 0.000 0.284 14 E C 1.012 177.679 176.600 0.112 0.000 1.035 14 E CA -0.318 56.181 56.400 0.166 0.000 0.836 14 E CB 0.550 30.401 29.700 0.251 0.000 1.070 14 E HN 0.537 nan 8.360 nan 0.000 0.401 15 E N 2.908 123.161 120.200 0.089 0.000 2.338 15 E HA -0.171 4.180 4.350 0.001 0.000 0.197 15 E C 0.949 177.555 176.600 0.011 0.000 1.007 15 E CA 0.550 56.971 56.400 0.035 0.000 0.849 15 E CB 0.290 30.001 29.700 0.017 0.000 0.774 15 E HN 0.577 nan 8.360 nan 0.000 0.506 16 Q N -0.289 119.569 119.800 0.096 0.000 2.354 16 Q HA 0.118 4.458 4.340 0.001 0.000 0.203 16 Q C 1.009 177.019 176.000 0.017 0.000 0.933 16 Q CA 0.433 56.274 55.803 0.063 0.000 0.901 16 Q CB 0.516 29.483 28.738 0.382 0.000 1.007 16 Q HN 0.274 nan 8.270 nan 0.000 0.495 17 L N 0.551 121.823 121.223 0.082 0.000 2.358 17 L HA 0.424 4.765 4.340 0.001 0.000 0.268 17 L C 0.032 176.890 176.870 -0.020 0.000 1.032 17 L CA -0.585 54.278 54.840 0.037 0.000 0.805 17 L CB 1.314 43.389 42.059 0.026 0.000 1.253 17 L HN -0.173 nan 8.230 nan 0.000 0.452 18 K N 2.071 122.455 120.400 -0.027 0.000 2.613 18 K HA 0.508 4.829 4.320 0.001 0.000 0.248 18 K C -1.782 174.801 176.600 -0.029 0.000 0.959 18 K CA -0.610 55.654 56.287 -0.039 0.000 0.855 18 K CB 1.294 33.757 32.500 -0.062 0.000 1.143 18 K HN 0.294 nan 8.250 nan 0.000 0.437 19 L N 3.034 124.240 121.223 -0.029 0.000 2.334 19 L HA 0.472 4.812 4.340 0.001 0.000 0.275 19 L C -0.184 176.672 176.870 -0.024 0.000 1.036 19 L CA -0.258 54.563 54.840 -0.031 0.000 0.807 19 L CB 1.688 43.724 42.059 -0.038 0.000 1.231 19 L HN 0.592 nan 8.230 nan 0.000 0.438 20 Q N 2.334 122.121 119.800 -0.020 0.000 2.397 20 Q HA 0.609 4.949 4.340 0.001 0.000 0.275 20 Q C -0.459 175.529 176.000 -0.019 0.000 1.090 20 Q CA -0.976 54.817 55.803 -0.016 0.000 0.809 20 Q CB 2.611 31.345 28.738 -0.007 0.000 1.362 20 Q HN 0.449 nan 8.270 nan 0.000 0.431 21 R N 0.644 121.133 120.500 -0.019 0.000 3.853 21 R HA -0.237 4.104 4.340 0.001 0.000 0.440 21 R C 0.351 176.641 176.300 -0.018 0.000 0.241 21 R CA 1.781 57.869 56.100 -0.020 0.000 1.395 21 R CB -1.451 28.834 30.300 -0.026 0.000 0.984 21 R HN 0.831 nan 8.270 nan 0.000 0.570 22 D N 1.584 121.974 120.400 -0.018 0.000 2.371 22 D HA 0.151 4.791 4.640 0.001 0.000 0.221 22 D C 0.353 176.645 176.300 -0.014 0.000 0.986 22 D CA 1.048 55.042 54.000 -0.010 0.000 0.899 22 D CB -0.231 40.569 40.800 -0.002 0.000 0.902 22 D HN 0.544 nan 8.370 nan 0.000 0.530 23 A N 1.240 124.044 122.820 -0.026 0.000 2.548 23 A HA 0.257 4.578 4.320 0.001 0.000 0.247 23 A C 0.575 178.134 177.584 -0.042 0.000 1.067 23 A CA 0.309 52.321 52.037 -0.043 0.000 0.757 23 A CB 0.282 19.249 19.000 -0.055 0.000 0.996 23 A HN -0.075 nan 8.150 nan 0.000 0.504 24 R N 1.327 121.798 120.500 -0.049 0.000 2.799 24 R HA 0.552 4.892 4.340 0.001 0.000 0.270 24 R C -1.327 174.941 176.300 -0.054 0.000 1.010 24 R CA -0.702 55.375 56.100 -0.037 0.000 0.916 24 R CB 1.515 31.806 30.300 -0.015 0.000 1.228 24 R HN 0.676 nan 8.270 nan 0.000 0.469 25 I N 1.584 122.136 120.570 -0.030 0.000 2.355 25 I HA 0.147 4.318 4.170 0.001 0.000 0.288 25 I C 0.946 177.070 176.117 0.012 0.000 0.999 25 I CA -0.517 60.772 61.300 -0.017 0.000 1.163 25 I CB 1.742 39.754 38.000 0.019 0.000 1.316 25 I HN 0.624 nan 8.210 nan 0.000 0.454 26 S N 3.633 119.340 115.700 0.012 0.000 2.576 26 S HA 0.017 4.487 4.470 0.001 0.000 0.272 26 S C 1.350 175.969 174.600 0.032 0.000 1.352 26 S CA -0.051 58.161 58.200 0.021 0.000 1.021 26 S CB 1.153 64.365 63.200 0.020 0.000 0.887 26 S HN 0.749 nan 8.310 nan 0.000 0.542 27 S N 0.937 116.655 115.700 0.030 0.000 2.447 27 S HA -0.156 4.315 4.470 0.001 0.000 0.233 27 S C 1.083 175.703 174.600 0.034 0.000 1.006 27 S CA 0.767 58.988 58.200 0.035 0.000 0.957 27 S CB -0.895 62.324 63.200 0.032 0.000 0.773 27 S HN 0.949 nan 8.310 nan 0.000 0.507 28 N N 0.651 119.369 118.700 0.029 0.000 2.376 28 N HA 0.335 5.075 4.740 0.001 0.000 0.249 28 N C 0.570 176.094 175.510 0.024 0.000 1.140 28 N CA 0.588 53.653 53.050 0.026 0.000 0.870 28 N CB -0.319 38.182 38.487 0.025 0.000 1.124 28 N HN 0.543 nan 8.380 nan 0.000 0.505 29 S N -2.035 113.678 115.700 0.022 0.000 2.765 29 S HA -0.170 4.300 4.470 0.001 0.000 0.266 29 S C 0.154 174.833 174.600 0.132 0.000 1.302 29 S CA 0.872 59.085 58.200 0.021 0.000 1.274 29 S CB -2.552 nan 63.200 nan 0.000 1.559 29 S HN 1.163 nan 8.310 nan 0.000 0.658 30 V N -0.604 119.379 119.914 0.115 0.000 2.713 30 V HA 0.926 5.046 4.120 0.001 0.000 0.307 30 V C 0.221 176.336 176.094 0.035 0.000 1.052 30 V CA -1.042 61.343 62.300 0.142 0.000 0.967 30 V CB 1.732 33.602 31.823 0.077 0.000 1.019 30 V HN 1.101 nan 8.190 nan 0.000 0.459 31 L N 4.048 125.203 121.223 -0.114 0.000 2.261 31 L HA 0.506 4.847 4.340 0.001 0.000 0.289 31 L C 0.222 176.967 176.870 -0.208 0.000 1.059 31 L CA 0.294 54.920 54.840 -0.358 0.000 0.816 31 L CB 0.280 41.791 42.059 -0.914 0.000 1.191 31 L HN 0.846 nan 8.230 nan 0.000 0.431 32 E N 6.112 126.236 120.200 -0.127 0.000 2.014 32 E HA 0.134 4.485 4.350 0.001 0.000 0.275 32 E C 0.765 177.329 176.600 -0.060 0.000 0.997 32 E CA -0.226 56.136 56.400 -0.063 0.000 0.804 32 E CB 1.086 30.771 29.700 -0.026 0.000 1.090 32 E HN 0.710 nan 8.360 nan 0.000 0.401 33 L N 1.677 122.871 121.223 -0.048 0.000 2.017 33 L HA -0.098 4.243 4.340 0.001 0.000 0.208 33 L C 1.519 178.393 176.870 0.006 0.000 1.073 33 L CA 1.178 55.995 54.840 -0.038 0.000 0.745 33 L CB -0.517 41.521 42.059 -0.036 0.000 0.894 33 L HN 0.470 nan 8.230 nan 0.000 0.432 34 T N -2.696 111.901 114.554 0.071 0.000 2.945 34 T HA 0.261 4.611 4.350 0.001 0.000 0.286 34 T C -0.246 174.494 174.700 0.067 0.000 1.025 34 T CA -0.936 61.216 62.100 0.088 0.000 1.039 34 T CB 2.193 71.183 68.868 0.203 0.000 1.068 34 T HN -0.025 nan 8.240 nan 0.000 0.497 35 K N 0.955 121.391 120.400 0.060 0.000 2.451 35 K HA 0.325 4.645 4.320 0.001 0.000 0.280 35 K C -1.131 175.506 176.600 0.063 0.000 1.020 35 K CA -0.453 55.867 56.287 0.054 0.000 1.008 35 K CB 0.360 32.894 32.500 0.057 0.000 0.917 35 K HN 0.510 nan 8.250 nan 0.000 0.478 36 V N 6.511 126.452 119.914 0.045 0.000 2.488 36 V HA 0.294 4.414 4.120 0.001 0.000 0.293 36 V C -1.138 174.978 176.094 0.037 0.000 1.027 36 V CA -0.702 61.622 62.300 0.040 0.000 0.862 36 V CB 1.642 33.477 31.823 0.020 0.000 1.008 36 V HN 0.574 nan 8.190 nan 0.000 0.428 37 V N 3.708 123.650 119.914 0.046 0.000 2.370 37 V HA 0.627 4.747 4.120 0.001 0.000 0.283 37 V C 0.217 176.334 176.094 0.037 0.000 1.023 37 V CA 0.092 62.417 62.300 0.040 0.000 0.857 37 V CB 0.628 32.478 31.823 0.046 0.000 0.985 37 V HN 1.067 nan 8.190 nan 0.000 0.443 38 N N 3.992 122.709 118.700 0.029 0.000 2.738 38 N HA -0.155 4.586 4.740 0.001 0.000 0.249 38 N C 1.049 176.574 175.510 0.025 0.000 1.047 38 N CA 0.710 53.775 53.050 0.025 0.000 0.707 38 N CB -1.205 37.298 38.487 0.027 0.000 0.937 38 N HN 1.944 nan 8.380 nan 0.000 0.545 39 G N -2.016 106.795 108.800 0.019 0.000 2.168 39 G HA2 -0.308 3.652 3.960 0.001 0.000 0.263 39 G HA3 -0.308 3.652 3.960 0.001 0.000 0.263 39 G C 0.018 174.921 174.900 0.006 0.000 0.977 39 G CA 0.483 45.588 45.100 0.009 0.000 0.659 39 G HN 0.489 nan 8.290 nan 0.000 0.533 40 V N 2.340 122.271 119.914 0.027 0.000 2.444 40 V HA 0.536 4.656 4.120 0.001 0.000 0.294 40 V C -1.870 174.258 176.094 0.056 0.000 1.022 40 V CA -1.677 60.650 62.300 0.045 0.000 0.850 40 V CB 2.422 34.315 31.823 0.117 0.000 0.992 40 V HN 0.164 nan 8.190 nan 0.000 0.426 41 P HA 0.230 nan 4.420 nan 0.000 0.276 41 P C -0.275 177.113 177.300 0.147 0.000 1.230 41 P CA 0.095 63.229 63.100 0.057 0.000 0.776 41 P CB 1.007 32.700 31.700 -0.012 0.000 0.888 42 T N 0.475 115.124 114.554 0.159 0.000 2.944 42 T HA 0.560 4.910 4.350 0.001 0.000 0.284 42 T C 0.274 175.163 174.700 0.315 0.000 1.010 42 T CA -0.720 61.514 62.100 0.223 0.000 1.025 42 T CB 0.919 69.912 68.868 0.209 0.000 1.079 42 T HN 0.510 nan 8.240 nan 0.000 0.516 43 W N 1.271 122.599 121.300 0.047 0.000 1.998 43 W HA 0.455 5.115 4.660 0.001 0.000 0.441 43 W C 0.369 176.888 176.519 -0.001 0.000 1.859 43 W CA -1.547 55.809 57.345 0.019 0.000 2.071 43 W CB -1.475 27.987 29.460 0.004 0.000 1.474 43 W HN 0.891 nan 8.180 nan 0.000 0.734 44 N N -0.027 118.493 118.700 -0.300 0.000 2.710 44 N HA -0.248 4.492 4.740 0.001 0.000 0.249 44 N C -1.152 174.258 175.510 -0.166 0.000 1.059 44 N CA 1.263 54.048 53.050 -0.441 0.000 0.720 44 N CB -1.169 36.859 38.487 -0.765 0.000 0.983 44 N HN 0.735 nan 8.380 nan 0.000 0.544 45 S N -0.671 114.992 115.700 -0.063 0.000 2.536 45 S HA 0.827 5.297 4.470 0.001 0.000 0.298 45 S C -0.732 173.847 174.600 -0.036 0.000 1.083 45 S CA 0.045 58.234 58.200 -0.019 0.000 0.995 45 S CB 1.680 64.909 63.200 0.047 0.000 1.058 45 S HN 0.244 nan 8.310 nan 0.000 0.488 46 T N 2.381 116.911 114.554 -0.039 0.000 3.041 46 T HA 0.719 5.070 4.350 0.001 0.000 0.321 46 T C -0.480 174.196 174.700 -0.041 0.000 1.184 46 T CA -0.628 61.441 62.100 -0.051 0.000 1.050 46 T CB 1.510 70.339 68.868 -0.064 0.000 1.159 46 T HN 0.998 nan 8.240 nan 0.000 0.469 47 G N 1.946 110.718 108.800 -0.047 0.000 2.720 47 G HA2 0.755 4.715 3.960 0.001 0.000 0.295 47 G HA3 0.755 4.715 3.960 0.001 0.000 0.295 47 G C -1.788 173.087 174.900 -0.043 0.000 1.437 47 G CA -1.025 44.052 45.100 -0.039 0.000 0.886 47 G HN 0.714 nan 8.290 nan 0.000 0.509 48 R N -0.532 119.953 120.500 -0.024 0.000 2.799 48 R HA 0.875 5.215 4.340 0.001 0.000 0.270 48 R C -0.847 175.460 176.300 0.012 0.000 1.010 48 R CA -0.965 55.141 56.100 0.010 0.000 0.916 48 R CB 2.270 32.598 30.300 0.046 0.000 1.228 48 R HN 0.956 nan 8.270 nan 0.000 0.469 49 A N 1.926 124.770 122.820 0.040 0.000 2.359 49 A HA 0.666 4.987 4.320 0.001 0.000 0.303 49 A C -1.384 176.212 177.584 0.019 0.000 1.066 49 A CA -0.691 51.350 52.037 0.007 0.000 0.730 49 A CB 1.075 20.045 19.000 -0.049 0.000 1.211 49 A HN 0.356 nan 8.150 nan 0.000 0.439 50 L N 1.410 122.638 121.223 0.008 0.000 2.341 50 L HA 0.419 4.759 4.340 0.001 0.000 0.267 50 L C -0.452 176.475 176.870 0.095 0.000 1.009 50 L CA -0.646 54.180 54.840 -0.023 0.000 0.819 50 L CB 1.305 43.309 42.059 -0.092 0.000 1.323 50 L HN 0.797 nan 8.230 nan 0.000 0.425 51 Y N 1.240 121.553 120.300 0.021 0.000 2.436 51 Y HA 0.283 4.833 4.550 0.001 0.000 0.336 51 Y C 1.292 177.117 175.900 -0.125 0.000 1.049 51 Y CA 0.115 58.183 58.100 -0.053 0.000 1.294 51 Y CB 1.306 39.609 38.460 -0.262 0.000 1.179 51 Y HN 0.791 nan 8.280 nan 0.000 0.520 52 A N 4.963 127.425 122.820 -0.597 0.000 1.915 52 A HA -0.184 4.136 4.320 0.001 0.000 0.220 52 A C 1.514 178.818 177.584 -0.467 0.000 1.198 52 A CA 2.265 54.013 52.037 -0.481 0.000 0.647 52 A CB -1.254 17.493 19.000 -0.422 0.000 0.825 52 A HN 0.801 nan 8.150 nan 0.000 0.456 53 K N 0.967 120.938 120.400 -0.715 0.000 2.118 53 K HA 0.578 4.899 4.320 0.001 0.000 0.264 53 K C -2.666 173.888 176.600 -0.076 0.000 1.000 53 K CA -1.731 54.377 56.287 -0.299 0.000 0.929 53 K CB -0.136 32.247 32.500 -0.196 0.000 1.021 53 K HN 0.438 nan 8.250 nan 0.000 0.463 54 P HA 0.423 nan 4.420 nan 0.000 0.286 54 P C -0.597 176.721 177.300 0.031 0.000 1.261 54 P CA -0.431 62.656 63.100 -0.022 0.000 0.821 54 P CB 1.238 32.907 31.700 -0.052 0.000 1.013 55 V N -0.224 119.700 119.914 0.017 0.000 2.667 55 V HA 0.468 4.589 4.120 0.001 0.000 0.308 55 V C -0.267 175.849 176.094 0.038 0.000 1.048 55 V CA -0.949 61.383 62.300 0.054 0.000 0.928 55 V CB 1.656 33.509 31.823 0.051 0.000 1.004 55 V HN 0.496 nan 8.190 nan 0.000 0.444 56 Q N 1.939 121.774 119.800 0.059 0.000 2.390 56 Q HA 0.409 4.749 4.340 0.001 0.000 0.249 56 Q C 0.656 176.723 176.000 0.112 0.000 0.996 56 Q CA -0.317 55.508 55.803 0.037 0.000 0.899 56 Q CB 1.787 30.532 28.738 0.012 0.000 1.216 56 Q HN 1.030 nan 8.270 nan 0.000 0.465 57 V N 2.676 122.680 119.914 0.150 0.000 3.129 57 V HA 0.210 4.330 4.120 0.001 0.000 0.259 57 V C 0.236 176.585 176.094 0.423 0.000 1.116 57 V CA 0.117 62.586 62.300 0.282 0.000 1.127 57 V CB -0.693 31.306 31.823 0.293 0.000 0.742 57 V HN 0.685 nan 8.190 nan 0.000 0.474 58 W N -0.820 120.534 121.300 0.091 0.000 3.153 58 W HA 0.648 5.308 4.660 0.001 0.000 0.316 58 W C -2.484 174.072 176.519 0.063 0.000 1.255 58 W CA -1.268 56.128 57.345 0.085 0.000 1.192 58 W CB 1.295 30.808 29.460 0.088 0.000 1.400 58 W HN 0.042 nan 8.180 nan 0.000 0.568 59 D N 1.148 121.693 120.400 0.241 0.000 2.381 59 D HA 0.334 4.974 4.640 0.001 0.000 0.235 59 D C 1.250 177.644 176.300 0.157 0.000 1.068 59 D CA -0.117 53.905 54.000 0.036 0.000 0.832 59 D CB 2.022 42.869 40.800 0.078 0.000 1.101 59 D HN 0.365 nan 8.370 nan 0.000 0.515 60 S N 1.389 117.036 115.700 -0.088 0.000 2.474 60 S HA -0.141 4.330 4.470 0.001 0.000 0.235 60 S C 1.590 176.271 174.600 0.135 0.000 0.997 60 S CA 0.867 59.149 58.200 0.137 0.000 0.949 60 S CB -0.143 63.022 63.200 -0.059 0.000 0.766 60 S HN 0.474 nan 8.310 nan 0.000 0.517 61 T N 2.540 117.132 114.554 0.064 0.000 2.770 61 T HA -0.052 4.299 4.350 0.001 0.000 0.263 61 T C 2.228 176.976 174.700 0.080 0.000 1.039 61 T CA 1.925 64.059 62.100 0.057 0.000 1.142 61 T CB -0.738 68.146 68.868 0.028 0.000 0.868 61 T HN 0.838 nan 8.240 nan 0.000 0.435 62 T N -1.511 113.100 114.554 0.095 0.000 3.057 62 T HA 0.388 4.738 4.350 0.001 0.000 0.254 62 T C 1.906 176.679 174.700 0.122 0.000 1.094 62 T CA 1.001 63.157 62.100 0.094 0.000 1.088 62 T CB -0.040 68.878 68.868 0.084 0.000 0.934 62 T HN 0.525 nan 8.240 nan 0.000 0.497 63 G N 1.660 110.574 108.800 0.190 0.000 2.205 63 G HA2 -0.281 3.679 3.960 0.001 0.000 0.261 63 G HA3 -0.281 3.679 3.960 0.001 0.000 0.261 63 G C -0.012 175.002 174.900 0.191 0.000 0.980 63 G CA 0.074 45.299 45.100 0.207 0.000 0.632 63 G HN 0.701 nan 8.290 nan 0.000 0.533 64 N N -0.221 118.589 118.700 0.185 0.000 2.479 64 N HA 0.407 5.148 4.740 0.001 0.000 0.257 64 N C -0.160 175.492 175.510 0.237 0.000 1.232 64 N CA 0.146 53.294 53.050 0.164 0.000 0.920 64 N CB 1.322 39.888 38.487 0.131 0.000 1.105 64 N HN 0.121 nan 8.380 nan 0.000 0.444 65 V N 1.119 121.150 119.914 0.196 0.000 2.628 65 V HA 0.528 4.649 4.120 0.001 0.000 0.306 65 V C 0.210 176.455 176.094 0.251 0.000 1.045 65 V CA -0.934 61.521 62.300 0.257 0.000 0.905 65 V CB 1.515 33.459 31.823 0.202 0.000 0.997 65 V HN 0.770 nan 8.190 nan 0.000 0.436 66 A N 3.266 126.273 122.820 0.312 0.000 2.351 66 A HA 0.677 4.998 4.320 0.001 0.000 0.257 66 A C 0.372 178.174 177.584 0.364 0.000 1.087 66 A CA -0.118 52.095 52.037 0.294 0.000 0.798 66 A CB 0.333 19.514 19.000 0.302 0.000 1.033 66 A HN 0.797 nan 8.150 nan 0.000 0.488 67 S N -0.023 115.829 115.700 0.254 0.000 2.593 67 S HA 0.819 5.289 4.470 0.001 0.000 0.297 67 S C -0.722 174.022 174.600 0.240 0.000 1.112 67 S CA -0.289 58.023 58.200 0.187 0.000 1.043 67 S CB 0.974 64.185 63.200 0.019 0.000 1.054 67 S HN 0.960 nan 8.310 nan 0.000 0.516 68 F N -0.486 119.503 119.950 0.064 0.000 2.668 68 F HA 0.777 5.305 4.527 0.001 0.000 0.309 68 F C -1.093 174.595 175.800 -0.188 0.000 1.117 68 F CA -0.902 57.018 58.000 -0.132 0.000 0.951 68 F CB 1.323 40.206 39.000 -0.194 0.000 1.323 68 F HN 0.556 nan 8.300 nan 0.000 0.451 69 E N 1.126 121.252 120.200 -0.124 0.000 2.292 69 E HA 0.541 4.891 4.350 0.001 0.000 0.272 69 E C -1.903 174.587 176.600 -0.182 0.000 0.881 69 E CA -0.664 55.633 56.400 -0.173 0.000 0.754 69 E CB 2.405 31.994 29.700 -0.185 0.000 1.201 69 E HN 0.915 nan 8.360 nan 0.000 0.425 70 T N 3.341 117.864 114.554 -0.053 0.000 2.916 70 T HA 0.565 4.915 4.350 0.001 0.000 0.298 70 T C -1.336 173.429 174.700 0.108 0.000 1.031 70 T CA -0.570 61.564 62.100 0.057 0.000 0.993 70 T CB 0.873 69.909 68.868 0.280 0.000 1.045 70 T HN 0.465 nan 8.240 nan 0.000 0.454 71 R N 2.784 123.408 120.500 0.206 0.000 2.686 71 R HA 0.804 5.144 4.340 0.001 0.000 0.286 71 R C -1.211 175.350 176.300 0.435 0.000 0.969 71 R CA -0.775 55.404 56.100 0.132 0.000 0.898 71 R CB 1.769 32.086 30.300 0.027 0.000 1.183 71 R HN 0.655 nan 8.270 nan 0.000 0.456 72 F N -2.028 118.092 119.950 0.284 0.000 2.713 72 F HA 0.672 5.200 4.527 0.001 0.000 0.311 72 F C -1.279 174.617 175.800 0.160 0.000 1.141 72 F CA -0.989 57.213 58.000 0.337 0.000 0.939 72 F CB 1.787 41.069 39.000 0.470 0.000 1.325 72 F HN 0.227 nan 8.300 nan 0.000 0.453 73 S N 1.554 117.492 115.700 0.396 0.000 2.521 73 S HA 0.798 5.268 4.470 0.001 0.000 0.295 73 S C -1.262 173.497 174.600 0.264 0.000 1.098 73 S CA -0.625 57.666 58.200 0.152 0.000 0.999 73 S CB 1.512 64.751 63.200 0.065 0.000 1.034 73 S HN 0.771 nan 8.310 nan 0.000 0.483 74 F N -0.286 119.720 119.950 0.093 0.000 2.664 74 F HA 0.926 5.453 4.527 0.001 0.000 0.329 74 F C -0.461 175.365 175.800 0.044 0.000 1.090 74 F CA -1.090 56.938 58.000 0.047 0.000 0.978 74 F CB 1.335 40.350 39.000 0.025 0.000 1.378 74 F HN 0.463 nan 8.300 nan 0.000 0.495 75 S N 1.010 116.948 115.700 0.397 0.000 2.572 75 S HA 0.736 5.207 4.470 0.001 0.000 0.274 75 S C -1.592 173.199 174.600 0.318 0.000 1.150 75 S CA -0.578 57.774 58.200 0.253 0.000 0.944 75 S CB 0.878 64.139 63.200 0.100 0.000 1.071 75 S HN 0.676 nan 8.310 nan 0.000 0.479 76 I N 4.294 125.046 120.570 0.304 0.000 2.411 76 I HA 0.469 4.640 4.170 0.001 0.000 0.284 76 I C 0.037 176.186 176.117 0.053 0.000 1.012 76 I CA -0.567 60.823 61.300 0.150 0.000 1.119 76 I CB 1.637 39.776 38.000 0.232 0.000 1.261 76 I HN 0.461 nan 8.210 nan 0.000 0.448 77 R N 5.996 126.475 120.500 -0.035 0.000 2.255 77 R HA 0.399 4.740 4.340 0.001 0.000 0.326 77 R C -0.798 175.430 176.300 -0.119 0.000 0.986 77 R CA -0.474 55.588 56.100 -0.064 0.000 0.847 77 R CB 1.030 31.286 30.300 -0.073 0.000 1.111 77 R HN 0.577 nan 8.270 nan 0.000 0.452 78 Q N 5.517 125.253 119.800 -0.108 0.000 2.506 78 Q HA 0.211 4.552 4.340 0.001 0.000 0.242 78 Q C -1.917 173.959 176.000 -0.207 0.000 1.060 78 Q CA -1.872 53.850 55.803 -0.135 0.000 0.826 78 Q CB 1.958 30.667 28.738 -0.050 0.000 1.169 78 Q HN 0.508 nan 8.270 nan 0.000 0.521 79 P HA -0.099 nan 4.420 nan 0.000 0.219 79 P C -0.487 176.533 177.300 -0.468 0.000 1.150 79 P CA 1.018 63.764 63.100 -0.590 0.000 0.814 79 P CB 0.325 31.378 31.700 -1.078 0.000 0.787 80 F N 0.012 119.966 119.950 0.007 0.000 2.307 80 F HA 0.331 4.859 4.527 0.001 0.000 0.369 80 F C -1.254 174.558 175.800 0.021 0.000 1.076 80 F CA -3.322 54.682 58.000 0.007 0.000 1.149 80 F CB 0.087 39.090 39.000 0.004 0.000 1.410 80 F HN -0.085 nan 8.300 nan 0.000 0.481 81 P HA -0.205 nan 4.420 nan 0.000 0.214 81 P C 0.658 178.021 177.300 0.106 0.000 1.169 81 P CA 1.573 64.729 63.100 0.094 0.000 0.908 81 P CB 0.110 31.847 31.700 0.060 0.000 0.791 82 R N 0.650 121.205 120.500 0.092 0.000 2.598 82 R HA 0.386 4.727 4.340 0.001 0.000 0.279 82 R C -1.710 174.619 176.300 0.048 0.000 0.984 82 R CA -1.563 54.564 56.100 0.045 0.000 0.999 82 R CB -1.195 29.105 30.300 0.001 0.000 1.114 82 R HN 0.212 nan 8.270 nan 0.000 0.493 83 P HA -0.013 nan 4.420 nan 0.000 0.226 83 P C -0.609 176.647 177.300 -0.073 0.000 1.161 83 P CA 1.091 64.093 63.100 -0.164 0.000 0.804 83 P CB 0.009 31.471 31.700 -0.397 0.000 0.829 84 H N -3.623 115.524 119.070 0.128 0.000 3.143 84 H HA 0.384 4.940 4.556 0.001 0.000 0.303 84 H C -3.348 172.101 175.328 0.202 0.000 1.109 84 H CA -2.110 54.043 56.048 0.175 0.000 1.494 84 H CB 0.010 29.928 29.762 0.260 0.000 2.132 84 H HN -0.208 nan 8.280 nan 0.000 0.433 85 P HA 0.444 nan 4.420 nan 0.000 0.272 85 P C -0.744 176.661 177.300 0.175 0.000 1.230 85 P CA 0.009 63.225 63.100 0.193 0.000 0.788 85 P CB 1.006 32.785 31.700 0.132 0.000 0.949 86 A N 0.912 123.797 122.820 0.108 0.000 2.599 86 A HA 0.393 4.714 4.320 0.001 0.000 0.294 86 A C -0.376 177.293 177.584 0.142 0.000 1.055 86 A CA -0.389 51.675 52.037 0.046 0.000 0.683 86 A CB 0.737 19.521 19.000 -0.361 0.000 1.278 86 A HN 0.445 nan 8.150 nan 0.000 0.412 87 D N -0.188 120.315 120.400 0.172 0.000 2.469 87 D HA 0.419 5.059 4.640 0.001 0.000 0.240 87 D C 0.823 177.360 176.300 0.396 0.000 1.087 87 D CA 1.664 55.747 54.000 0.138 0.000 0.876 87 D CB 1.413 42.148 40.800 -0.107 0.000 1.160 87 D HN 1.483 nan 8.370 nan 0.000 0.497 88 G N 0.741 109.799 108.800 0.430 0.000 2.353 88 G HA2 0.239 4.199 3.960 0.001 0.000 0.424 88 G HA3 0.239 4.199 3.960 0.001 0.000 0.424 88 G C -1.754 173.182 174.900 0.060 0.000 1.320 88 G CA -0.498 44.856 45.100 0.425 0.000 0.995 88 G HN 0.164 nan 8.290 nan 0.000 0.580 89 L N -1.851 119.360 121.223 -0.020 0.000 2.327 89 L HA 1.020 5.360 4.340 0.001 0.000 0.258 89 L C 0.169 176.930 176.870 -0.181 0.000 1.024 89 L CA -1.199 53.550 54.840 -0.152 0.000 0.825 89 L CB 1.882 43.874 42.059 -0.112 0.000 1.386 89 L HN 1.942 nan 8.230 nan 0.000 0.417 90 V N -1.484 118.346 119.914 -0.140 0.000 3.114 90 V HA 0.696 4.817 4.120 0.001 0.000 0.308 90 V C -1.272 174.894 176.094 0.119 0.000 1.168 90 V CA -0.612 61.653 62.300 -0.059 0.000 1.015 90 V CB 1.846 33.490 31.823 -0.299 0.000 1.050 90 V HN 0.969 nan 8.190 nan 0.000 0.433 91 F N 4.925 124.927 119.950 0.087 0.000 2.443 91 F HA 0.929 5.457 4.527 0.001 0.000 0.335 91 F C -0.955 174.935 175.800 0.149 0.000 1.104 91 F CA -1.289 56.675 58.000 -0.060 0.000 1.013 91 F CB 1.640 40.674 39.000 0.057 0.000 1.136 91 F HN 0.790 nan 8.300 nan 0.000 0.470 92 F N 5.111 124.393 119.950 -1.113 0.000 2.662 92 F HA 0.805 5.332 4.527 0.001 0.000 0.312 92 F C -2.055 173.333 175.800 -0.686 0.000 1.113 92 F CA -2.212 55.405 58.000 -0.637 0.000 0.951 92 F CB 0.954 39.751 39.000 -0.338 0.000 1.344 92 F HN 0.308 nan 8.300 nan 0.000 0.462 93 I N 2.053 122.446 120.570 -0.295 0.000 2.465 93 I HA 0.852 5.022 4.170 0.001 0.000 0.291 93 I C -0.410 175.668 176.117 -0.066 0.000 1.014 93 I CA -0.960 60.149 61.300 -0.318 0.000 1.093 93 I CB 1.607 39.544 38.000 -0.106 0.000 1.267 93 I HN 1.059 nan 8.210 nan 0.000 0.431 94 A N 6.571 129.292 122.820 -0.165 0.000 2.581 94 A HA 0.857 5.177 4.320 0.001 0.000 0.290 94 A C -2.997 174.525 177.584 -0.104 0.000 1.119 94 A CA -1.528 50.505 52.037 -0.005 0.000 0.670 94 A CB 1.526 20.585 19.000 0.098 0.000 1.280 94 A HN 0.374 nan 8.150 nan 0.000 0.425 95 P HA 0.255 nan 4.420 nan 0.000 0.269 95 P C -2.447 174.750 177.300 -0.170 0.000 1.215 95 P CA -0.610 62.428 63.100 -0.104 0.000 0.780 95 P CB 0.006 31.660 31.700 -0.078 0.000 0.898 96 P HA 0.031 nan 4.420 nan 0.000 0.274 96 P C -0.481 176.738 177.300 -0.135 0.000 1.246 96 P CA -0.122 62.896 63.100 -0.137 0.000 0.795 96 P CB 0.246 31.883 31.700 -0.105 0.000 1.006 97 N N -2.606 116.020 118.700 -0.124 0.000 2.754 97 N HA -0.127 4.613 4.740 0.001 0.000 0.248 97 N C 0.020 175.460 175.510 -0.116 0.000 1.093 97 N CA 0.544 53.534 53.050 -0.101 0.000 0.699 97 N CB -1.557 36.884 38.487 -0.076 0.000 1.016 97 N HN 0.686 nan 8.380 nan 0.000 0.552 98 T N -2.947 111.502 114.554 -0.175 0.000 2.912 98 T HA 0.476 4.826 4.350 0.001 0.000 0.280 98 T C 0.024 174.678 174.700 -0.076 0.000 0.989 98 T CA -0.577 61.389 62.100 -0.223 0.000 0.995 98 T CB 2.296 70.760 68.868 -0.672 0.000 1.077 98 T HN 0.096 nan 8.240 nan 0.000 0.531 99 Q N -0.022 119.797 119.800 0.032 0.000 2.359 99 Q HA 0.415 4.755 4.340 0.001 0.000 0.275 99 Q C -0.473 175.594 176.000 0.112 0.000 1.082 99 Q CA -0.986 54.853 55.803 0.060 0.000 0.849 99 Q CB 1.874 30.639 28.738 0.046 0.000 1.377 99 Q HN 0.727 nan 8.270 nan 0.000 0.452 100 T N 1.106 115.689 114.554 0.047 0.000 2.908 100 T HA 0.165 4.515 4.350 0.001 0.000 0.301 100 T C 0.357 175.057 174.700 0.001 0.000 1.019 100 T CA 0.097 62.208 62.100 0.018 0.000 1.152 100 T CB 0.430 69.289 68.868 -0.015 0.000 0.966 100 T HN 0.678 nan 8.240 nan 0.000 0.540 101 G N 1.697 110.475 108.800 -0.036 0.000 2.574 101 G HA2 0.452 4.413 3.960 0.001 0.000 0.248 101 G HA3 0.452 4.413 3.960 0.001 0.000 0.248 101 G C -0.136 174.718 174.900 -0.076 0.000 1.422 101 G CA -0.529 44.509 45.100 -0.104 0.000 1.051 101 G HN 0.596 nan 8.290 nan 0.000 0.560 102 E N -0.890 119.269 120.200 -0.067 0.000 2.418 102 E HA 0.418 4.769 4.350 0.001 0.000 0.261 102 E C 0.969 177.605 176.600 0.060 0.000 1.070 102 E CA 0.784 57.208 56.400 0.040 0.000 0.931 102 E CB 0.744 30.565 29.700 0.201 0.000 0.954 102 E HN 0.511 nan 8.360 nan 0.000 0.439 103 G N 1.432 110.230 108.800 -0.003 0.000 2.783 103 G HA2 0.475 4.435 3.960 0.001 0.000 0.182 103 G HA3 0.475 4.435 3.960 0.001 0.000 0.182 103 G C 0.634 175.448 174.900 -0.143 0.000 1.516 103 G CA 0.037 45.092 45.100 -0.074 0.000 1.079 103 G HN 0.868 nan 8.290 nan 0.000 0.573 104 G N -0.624 108.045 108.800 -0.218 0.000 2.614 104 G HA2 -0.002 3.959 3.960 0.001 0.000 0.303 104 G HA3 -0.002 3.959 3.960 0.001 0.000 0.303 104 G C 1.445 176.079 174.900 -0.444 0.000 1.270 104 G CA 1.034 45.941 45.100 -0.321 0.000 0.988 104 G HN 1.775 nan 8.290 nan 0.000 0.551 105 G N -1.379 107.132 108.800 -0.481 0.000 2.708 105 G HA2 0.188 4.148 3.960 0.001 0.000 0.210 105 G HA3 0.188 4.148 3.960 0.001 0.000 0.210 105 G C 1.026 175.558 174.900 -0.613 0.000 1.141 105 G CA 1.558 46.371 45.100 -0.478 0.000 0.788 105 G HN 0.553 nan 8.290 nan 0.000 0.531 106 Y N -1.305 118.755 120.300 -0.399 0.000 2.458 106 Y HA 0.321 4.871 4.550 0.001 0.000 0.256 106 Y C 1.084 176.831 175.900 -0.254 0.000 1.159 106 Y CA -2.200 55.737 58.100 -0.271 0.000 1.261 106 Y CB -0.287 38.144 38.460 -0.050 0.000 1.119 106 Y HN 0.182 nan 8.280 nan 0.000 0.524 107 F N -0.585 119.388 119.950 0.038 0.000 2.993 107 F HA -0.307 4.221 4.527 0.001 0.000 0.323 107 F C 1.755 177.454 175.800 -0.169 0.000 0.708 107 F CA 1.165 59.105 58.000 -0.100 0.000 1.007 107 F CB -1.758 37.160 39.000 -0.136 0.000 1.432 107 F HN 0.176 nan 8.300 nan 0.000 0.336 108 G N 0.161 108.951 108.800 -0.017 0.000 2.141 108 G HA2 -0.311 3.650 3.960 0.001 0.000 0.242 108 G HA3 -0.311 3.650 3.960 0.001 0.000 0.242 108 G C 0.721 175.514 174.900 -0.178 0.000 0.982 108 G CA 0.411 45.461 45.100 -0.084 0.000 0.662 108 G HN 1.031 nan 8.290 nan 0.000 0.527 109 I N -4.004 116.419 120.570 -0.245 0.000 4.187 109 I HA 0.540 4.710 4.170 0.001 0.000 0.326 109 I C 0.684 176.577 176.117 -0.374 0.000 1.302 109 I CA -0.523 60.517 61.300 -0.434 0.000 1.196 109 I CB 0.407 37.873 38.000 -0.889 0.000 1.095 109 I HN 0.042 nan 8.210 nan 0.000 0.411 110 Y N 3.280 123.333 120.300 -0.411 0.000 2.331 110 Y HA 0.548 5.099 4.550 0.001 0.000 0.338 110 Y C -0.707 174.928 175.900 -0.442 0.000 0.992 110 Y CA -1.596 56.238 58.100 -0.442 0.000 1.121 110 Y CB 1.006 39.178 38.460 -0.481 0.000 1.184 110 Y HN 0.087 nan 8.280 nan 0.000 0.469 111 N N 8.039 126.152 118.700 -0.977 0.000 2.626 111 N HA 0.398 5.138 4.740 0.001 0.000 0.249 111 N C -2.456 172.508 175.510 -0.909 0.000 1.021 111 N CA -2.537 50.063 53.050 -0.750 0.000 0.886 111 N CB 1.714 39.908 38.487 -0.488 0.000 1.149 111 N HN 0.286 nan 8.380 nan 0.000 0.517 112 P HA -0.201 nan 4.420 nan 0.000 0.217 112 P C 1.711 178.796 177.300 -0.358 0.000 1.151 112 P CA 1.715 64.444 63.100 -0.619 0.000 0.849 112 P CB 0.182 31.685 31.700 -0.329 0.000 0.787 113 L N -1.342 119.708 121.223 -0.288 0.000 1.937 113 L HA 0.242 4.583 4.340 0.001 0.000 0.213 113 L C 1.868 178.639 176.870 -0.165 0.000 1.077 113 L CA 2.485 57.217 54.840 -0.179 0.000 0.758 113 L CB -2.097 39.880 42.059 -0.137 0.000 0.888 113 L HN 0.192 nan 8.230 nan 0.000 0.433 114 S N 1.279 116.875 115.700 -0.173 0.000 2.426 114 S HA 0.640 5.110 4.470 0.001 0.000 0.236 114 S C -2.407 172.092 174.600 -0.169 0.000 1.368 114 S CA -1.469 56.660 58.200 -0.118 0.000 1.154 114 S CB -0.364 nan 63.200 nan 0.000 1.037 114 S HN 0.468 nan 8.310 nan 0.000 0.481 115 P HA 0.407 nan 4.420 nan 0.000 0.271 115 P C -0.891 176.371 177.300 -0.063 0.000 1.216 115 P CA 0.011 62.957 63.100 -0.256 0.000 0.771 115 P CB 0.266 31.855 31.700 -0.185 0.000 0.864 116 Y N 1.865 122.197 120.300 0.053 0.000 2.524 116 Y HA 0.759 5.309 4.550 0.001 0.000 0.344 116 Y C -2.675 173.324 175.900 0.165 0.000 1.012 116 Y CA -3.839 54.314 58.100 0.088 0.000 1.068 116 Y CB -0.260 38.249 38.460 0.081 0.000 1.249 116 Y HN 0.237 nan 8.280 nan 0.000 0.468 117 P HA 0.348 nan 4.420 nan 0.000 0.274 117 P C -1.172 176.369 177.300 0.402 0.000 1.231 117 P CA 0.160 63.399 63.100 0.232 0.000 0.790 117 P CB 1.027 32.806 31.700 0.130 0.000 0.951 118 F N -1.006 119.057 119.950 0.187 0.000 2.708 118 F HA 0.541 5.069 4.527 0.001 0.000 0.309 118 F C -2.201 173.679 175.800 0.134 0.000 1.120 118 F CA -1.314 56.806 58.000 0.200 0.000 0.978 118 F CB 0.543 39.724 39.000 0.302 0.000 1.283 118 F HN 0.054 nan 8.300 nan 0.000 0.439 119 V N 2.538 122.692 119.914 0.399 0.000 2.495 119 V HA 0.966 5.087 4.120 0.001 0.000 0.298 119 V C -0.302 176.057 176.094 0.441 0.000 1.031 119 V CA -0.159 62.315 62.300 0.291 0.000 0.871 119 V CB 1.039 32.962 31.823 0.168 0.000 0.988 119 V HN 1.351 nan 8.190 nan 0.000 0.432 120 A N 3.963 127.043 122.820 0.435 0.000 2.572 120 A HA 0.876 5.196 4.320 0.001 0.000 0.295 120 A C -1.447 176.300 177.584 0.271 0.000 1.072 120 A CA -0.554 51.696 52.037 0.355 0.000 0.691 120 A CB 2.159 21.321 19.000 0.271 0.000 1.291 120 A HN 0.608 nan 8.150 nan 0.000 0.404 121 V N 2.440 122.523 119.914 0.281 0.000 2.357 121 V HA 0.431 4.551 4.120 0.001 0.000 0.284 121 V C -0.005 176.087 176.094 -0.004 0.000 1.018 121 V CA -0.297 62.097 62.300 0.157 0.000 0.841 121 V CB 1.135 33.123 31.823 0.276 0.000 0.991 121 V HN 1.004 nan 8.190 nan 0.000 0.437 122 E N 4.258 124.342 120.200 -0.194 0.000 2.214 122 E HA 0.626 4.977 4.350 0.001 0.000 0.274 122 E C -1.571 174.724 176.600 -0.508 0.000 0.977 122 E CA -0.690 55.511 56.400 -0.331 0.000 0.827 122 E CB 1.715 31.210 29.700 -0.341 0.000 1.130 122 E HN 0.411 nan 8.360 nan 0.000 0.394 123 F N 1.812 121.728 119.950 -0.057 0.000 2.443 123 F HA 0.227 4.755 4.527 0.001 0.000 0.369 123 F C -0.332 175.531 175.800 0.105 0.000 1.090 123 F CA -0.895 57.175 58.000 0.116 0.000 1.129 123 F CB 1.229 40.216 39.000 -0.021 0.000 1.367 123 F HN 0.459 nan 8.300 nan 0.000 0.465 124 D N 1.396 121.942 120.400 0.244 0.000 2.249 124 D HA 0.220 4.860 4.640 0.001 0.000 0.246 124 D C 0.901 177.244 176.300 0.072 0.000 1.114 124 D CA 0.080 54.215 54.000 0.223 0.000 0.854 124 D CB 1.600 42.512 40.800 0.187 0.000 1.132 124 D HN 0.553 nan 8.370 nan 0.000 0.461 125 T N 0.625 115.287 114.554 0.180 0.000 2.985 125 T HA 0.171 4.521 4.350 0.001 0.000 0.254 125 T C 0.486 175.249 174.700 0.106 0.000 1.021 125 T CA -0.342 61.821 62.100 0.105 0.000 0.957 125 T CB 0.119 69.100 68.868 0.189 0.000 1.047 125 T HN 0.237 nan 8.240 nan 0.000 0.511 126 F N 2.563 122.486 119.950 -0.045 0.000 2.469 126 F HA 0.595 5.123 4.527 0.001 0.000 0.332 126 F C 0.092 175.807 175.800 -0.141 0.000 1.103 126 F CA -1.966 55.967 58.000 -0.111 0.000 0.979 126 F CB 1.634 40.543 39.000 -0.152 0.000 1.137 126 F HN -0.167 nan 8.300 nan 0.000 0.463 127 R N 5.198 125.173 120.500 -0.875 0.000 2.308 127 R HA 0.268 4.609 4.340 0.001 0.000 0.325 127 R C -0.732 175.083 176.300 -0.809 0.000 1.161 127 R CA -0.187 55.531 56.100 -0.637 0.000 1.022 127 R CB -0.404 29.628 30.300 -0.446 0.000 1.091 127 R HN 0.779 nan 8.270 nan 0.000 0.497 128 N N 0.226 118.534 118.700 -0.652 0.000 2.327 128 N HA 0.026 4.766 4.740 0.001 0.000 0.257 128 N C 1.186 176.216 175.510 -0.800 0.000 1.281 128 N CA 0.163 52.687 53.050 -0.876 0.000 0.942 128 N CB 0.776 38.264 38.487 -1.666 0.000 1.199 128 N HN 0.470 nan 8.380 nan 0.000 0.532 129 T N -2.295 111.819 114.554 -0.734 0.000 2.759 129 T HA -0.192 4.159 4.350 0.001 0.000 0.269 129 T C 1.339 175.937 174.700 -0.170 0.000 1.042 129 T CA 1.414 63.317 62.100 -0.328 0.000 1.140 129 T CB -0.545 68.242 68.868 -0.135 0.000 0.864 129 T HN 0.798 nan 8.240 nan 0.000 0.455 130 W N 1.770 123.084 121.300 0.024 0.000 3.180 130 W HA 0.470 5.130 4.660 0.001 0.000 0.254 130 W C -0.587 175.959 176.519 0.045 0.000 1.318 130 W CA -1.224 56.141 57.345 0.033 0.000 1.608 130 W CB -0.380 29.107 29.460 0.044 0.000 1.124 130 W HN -0.055 nan 8.180 nan 0.000 0.694 131 D N 2.218 122.601 120.400 -0.029 0.000 2.217 131 D HA 0.291 4.932 4.640 0.001 0.000 0.248 131 D C -1.986 174.366 176.300 0.087 0.000 1.008 131 D CA -1.425 52.654 54.000 0.131 0.000 0.914 131 D CB 1.864 42.732 40.800 0.114 0.000 1.182 131 D HN -0.143 nan 8.370 nan 0.000 0.451 132 P HA 0.218 nan 4.420 nan 0.000 0.287 132 P C -0.386 177.012 177.300 0.162 0.000 1.296 132 P CA -0.328 62.833 63.100 0.102 0.000 0.811 132 P CB 0.228 31.955 31.700 0.045 0.000 1.211 133 Q N -0.025 119.836 119.800 0.100 0.000 2.394 133 Q HA 0.253 4.593 4.340 0.001 0.000 0.303 133 Q C 0.315 176.365 176.000 0.084 0.000 1.117 133 Q CA 0.610 56.445 55.803 0.053 0.000 0.966 133 Q CB -1.041 27.717 28.738 0.034 0.000 1.275 133 Q HN 0.506 nan 8.270 nan 0.000 0.429 134 I N -1.628 118.900 120.570 -0.069 0.000 2.957 134 I HA 0.860 5.031 4.170 0.001 0.000 0.310 134 I C -2.639 173.349 176.117 -0.216 0.000 1.063 134 I CA -3.269 57.904 61.300 -0.212 0.000 1.033 134 I CB 1.488 39.304 38.000 -0.307 0.000 1.230 134 I HN 0.478 nan 8.210 nan 0.000 0.447 135 P HA 0.390 nan 4.420 nan 0.000 0.274 135 P C -1.317 175.729 177.300 -0.422 0.000 1.246 135 P CA -0.002 62.784 63.100 -0.524 0.000 0.795 135 P CB 0.278 31.438 31.700 -0.899 0.000 1.006 136 H N -1.543 117.500 119.070 -0.045 0.000 3.064 136 H HA 0.517 5.074 4.556 0.001 0.000 0.352 136 H C -1.200 174.322 175.328 0.323 0.000 1.260 136 H CA -1.013 55.142 56.048 0.177 0.000 1.160 136 H CB 0.676 30.498 29.762 0.101 0.000 1.879 136 H HN 0.142 nan 8.280 nan 0.000 0.544 137 I N 1.587 122.438 120.570 0.469 0.000 2.396 137 I HA 0.495 4.666 4.170 0.001 0.000 0.292 137 I C 0.541 176.687 176.117 0.048 0.000 0.999 137 I CA -0.297 61.047 61.300 0.073 0.000 1.310 137 I CB 1.676 39.642 38.000 -0.057 0.000 1.404 137 I HN 0.757 nan 8.210 nan 0.000 0.496 138 G N 5.983 114.753 108.800 -0.049 0.000 2.667 138 G HA2 0.707 4.667 3.960 0.001 0.000 0.298 138 G HA3 0.707 4.667 3.960 0.001 0.000 0.298 138 G C -1.173 173.718 174.900 -0.016 0.000 1.377 138 G CA -0.516 44.571 45.100 -0.023 0.000 0.964 138 G HN 0.463 nan 8.290 nan 0.000 0.493 139 I N 2.015 122.597 120.570 0.020 0.000 2.330 139 I HA 0.253 4.424 4.170 0.001 0.000 0.289 139 I C -0.944 175.215 176.117 0.070 0.000 1.001 139 I CA -0.717 60.619 61.300 0.060 0.000 1.193 139 I CB 1.621 39.662 38.000 0.068 0.000 1.345 139 I HN 0.255 nan 8.210 nan 0.000 0.461 140 D N 6.668 127.140 120.400 0.120 0.000 2.192 140 D HA 0.435 5.076 4.640 0.001 0.000 0.246 140 D C -0.581 175.745 176.300 0.043 0.000 1.042 140 D CA -0.243 53.833 54.000 0.127 0.000 0.847 140 D CB 2.860 43.850 40.800 0.318 0.000 1.186 140 D HN 0.036 nan 8.370 nan 0.000 0.461 141 V N 3.460 123.289 119.914 -0.142 0.000 2.419 141 V HA 0.189 4.309 4.120 0.001 0.000 0.287 141 V C 0.306 176.083 176.094 -0.528 0.000 1.017 141 V CA -0.851 61.282 62.300 -0.278 0.000 0.844 141 V CB 0.995 32.740 31.823 -0.130 0.000 1.011 141 V HN 0.539 nan 8.190 nan 0.000 0.429 142 N N 1.636 119.695 118.700 -1.068 0.000 2.765 142 N HA -0.189 4.552 4.740 0.001 0.000 0.248 142 N C 0.178 175.239 175.510 -0.749 0.000 1.063 142 N CA 1.788 54.242 53.050 -0.993 0.000 0.862 142 N CB -0.614 37.636 38.487 -0.395 0.000 1.145 142 N HN 0.907 nan 8.380 nan 0.000 0.581 143 S N -1.344 113.954 115.700 -0.669 0.000 2.547 143 S HA 0.490 4.960 4.470 0.001 0.000 0.270 143 S C 0.622 175.170 174.600 -0.087 0.000 1.150 143 S CA -0.184 57.805 58.200 -0.353 0.000 0.850 143 S CB 1.641 64.645 63.200 -0.327 0.000 1.118 143 S HN 0.227 nan 8.310 nan 0.000 0.461 144 V N 1.570 121.356 119.914 -0.214 0.000 3.573 144 V HA 0.456 4.576 4.120 0.001 0.000 0.270 144 V C 0.507 176.510 176.094 -0.151 0.000 1.221 144 V CA 0.357 62.623 62.300 -0.057 0.000 1.163 144 V CB -1.141 30.623 31.823 -0.097 0.000 0.847 144 V HN 0.668 nan 8.190 nan 0.000 0.468 145 I N 2.128 122.561 120.570 -0.228 0.000 2.256 145 I HA 0.242 4.412 4.170 0.001 0.000 0.294 145 I C 0.529 176.629 176.117 -0.027 0.000 1.127 145 I CA -0.039 61.194 61.300 -0.111 0.000 1.247 145 I CB 0.451 38.379 38.000 -0.120 0.000 1.460 145 I HN 0.116 nan 8.210 nan 0.000 0.511 146 S N 3.044 118.763 115.700 0.033 0.000 2.558 146 S HA -0.059 4.412 4.470 0.001 0.000 0.291 146 S C 1.596 176.194 174.600 -0.003 0.000 1.306 146 S CA 0.116 58.327 58.200 0.018 0.000 1.056 146 S CB 0.769 63.972 63.200 0.004 0.000 0.836 146 S HN 0.805 nan 8.310 nan 0.000 0.504 147 T N -0.888 113.664 114.554 -0.002 0.000 3.014 147 T HA 0.184 4.535 4.350 0.001 0.000 0.263 147 T C 0.312 175.013 174.700 0.002 0.000 1.078 147 T CA 0.472 62.570 62.100 -0.003 0.000 1.135 147 T CB -0.027 68.841 68.868 0.000 0.000 0.895 147 T HN 0.389 nan 8.240 nan 0.000 0.480 148 K N 1.348 121.749 120.400 0.003 0.000 2.525 148 K HA 0.564 4.884 4.320 0.001 0.000 0.254 148 K C -1.105 175.487 176.600 -0.013 0.000 0.934 148 K CA -0.329 55.961 56.287 0.005 0.000 0.802 148 K CB 2.401 34.915 32.500 0.024 0.000 1.295 148 K HN 0.319 nan 8.250 nan 0.000 0.433 149 T N -1.187 113.352 114.554 -0.024 0.000 2.896 149 T HA 0.780 5.130 4.350 0.001 0.000 0.297 149 T C -1.437 173.280 174.700 0.027 0.000 1.108 149 T CA -0.883 61.185 62.100 -0.053 0.000 1.004 149 T CB 1.642 70.375 68.868 -0.225 0.000 1.159 149 T HN 0.328 nan 8.240 nan 0.000 0.499 150 V N 2.736 122.706 119.914 0.093 0.000 2.777 150 V HA 0.691 4.812 4.120 0.001 0.000 0.306 150 V C -2.745 173.501 176.094 0.253 0.000 1.112 150 V CA -2.227 60.172 62.300 0.166 0.000 0.917 150 V CB 2.524 34.459 31.823 0.188 0.000 1.018 150 V HN 0.975 nan 8.190 nan 0.000 0.426 151 P HA 0.420 nan 4.420 nan 0.000 0.274 151 P C -1.356 176.098 177.300 0.257 0.000 1.231 151 P CA 0.018 63.250 63.100 0.219 0.000 0.790 151 P CB 0.975 32.770 31.700 0.159 0.000 0.951 152 F N -2.123 117.798 119.950 -0.047 0.000 2.665 152 F HA 0.505 5.032 4.527 0.001 0.000 0.308 152 F C -1.415 174.314 175.800 -0.118 0.000 1.112 152 F CA -0.817 56.925 58.000 -0.430 0.000 0.972 152 F CB 0.789 39.167 39.000 -1.036 0.000 1.295 152 F HN 0.039 nan 8.300 nan 0.000 0.440 153 T N 4.646 119.278 114.554 0.131 0.000 2.767 153 T HA 0.489 4.840 4.350 0.001 0.000 0.288 153 T C -0.568 174.211 174.700 0.130 0.000 0.963 153 T CA -0.327 61.808 62.100 0.058 0.000 1.019 153 T CB 1.001 69.957 68.868 0.147 0.000 0.923 153 T HN 0.744 nan 8.240 nan 0.000 0.468 154 L N 3.291 124.488 121.223 -0.044 0.000 2.397 154 L HA 0.380 4.720 4.340 0.001 0.000 0.271 154 L C 0.123 176.767 176.870 -0.377 0.000 1.148 154 L CA -0.210 54.601 54.840 -0.047 0.000 0.825 154 L CB 0.780 42.913 42.059 0.122 0.000 1.117 154 L HN 0.507 nan 8.230 nan 0.000 0.456 155 D N 3.329 123.261 120.400 -0.781 0.000 2.479 155 D HA 0.077 4.717 4.640 0.001 0.000 0.218 155 D C -0.234 175.947 176.300 -0.199 0.000 1.131 155 D CA -0.204 53.492 54.000 -0.507 0.000 0.916 155 D CB -0.126 40.292 40.800 -0.637 0.000 1.022 155 D HN 0.439 nan 8.370 nan 0.000 0.515 156 N N 2.998 121.629 118.700 -0.114 0.000 2.332 156 N HA 0.009 4.750 4.740 0.001 0.000 0.274 156 N C 1.349 176.838 175.510 -0.036 0.000 1.351 156 N CA 1.567 54.588 53.050 -0.049 0.000 0.875 156 N CB 0.390 38.849 38.487 -0.047 0.000 1.140 156 N HN 0.759 nan 8.380 nan 0.000 0.489 157 G N 1.920 110.715 108.800 -0.008 0.000 2.212 157 G HA2 -0.241 3.720 3.960 0.001 0.000 0.266 157 G HA3 -0.241 3.720 3.960 0.001 0.000 0.266 157 G C 0.605 175.508 174.900 0.005 0.000 0.978 157 G CA 0.559 45.656 45.100 -0.004 0.000 0.632 157 G HN 0.890 nan 8.290 nan 0.000 0.537 158 G N -0.762 108.036 108.800 -0.002 0.000 2.621 158 G HA2 0.580 4.540 3.960 0.001 0.000 0.271 158 G HA3 0.580 4.540 3.960 0.001 0.000 0.271 158 G C 0.142 175.063 174.900 0.034 0.000 1.236 158 G CA -0.557 44.549 45.100 0.010 0.000 0.958 158 G HN 0.594 nan 8.290 nan 0.000 0.512 159 I N 0.461 121.052 120.570 0.035 0.000 2.428 159 I HA 0.495 4.666 4.170 0.001 0.000 0.296 159 I C 0.468 176.553 176.117 -0.053 0.000 0.985 159 I CA -0.531 60.752 61.300 -0.028 0.000 1.260 159 I CB 1.815 39.799 38.000 -0.027 0.000 1.389 159 I HN 0.487 nan 8.210 nan 0.000 0.484 160 A N 5.634 128.226 122.820 -0.379 0.000 2.343 160 A HA 0.654 4.974 4.320 0.001 0.000 0.316 160 A C -0.974 176.221 177.584 -0.650 0.000 1.104 160 A CA -0.741 50.866 52.037 -0.717 0.000 0.768 160 A CB 0.830 18.940 19.000 -1.482 0.000 1.213 160 A HN 0.671 nan 8.150 nan 0.000 0.456 161 N N 0.918 119.315 118.700 -0.504 0.000 2.408 161 N HA 0.560 5.300 4.740 0.001 0.000 0.280 161 N C -0.955 174.300 175.510 -0.424 0.000 1.002 161 N CA -0.222 52.609 53.050 -0.365 0.000 0.907 161 N CB 1.875 40.227 38.487 -0.224 0.000 1.161 161 N HN 0.320 nan 8.380 nan 0.000 0.488 162 V N 1.678 121.289 119.914 -0.506 0.000 2.628 162 V HA 0.561 4.681 4.120 0.001 0.000 0.306 162 V C -0.241 175.578 176.094 -0.458 0.000 1.045 162 V CA -0.776 61.196 62.300 -0.547 0.000 0.905 162 V CB 2.270 33.522 31.823 -0.953 0.000 0.997 162 V HN 0.291 nan 8.190 nan 0.000 0.436 163 V N 5.535 125.291 119.914 -0.265 0.000 2.482 163 V HA 0.529 4.650 4.120 0.001 0.000 0.295 163 V C -0.578 175.431 176.094 -0.141 0.000 1.026 163 V CA -0.279 61.908 62.300 -0.188 0.000 0.856 163 V CB 1.760 33.498 31.823 -0.141 0.000 1.001 163 V HN 0.690 nan 8.190 nan 0.000 0.424 164 I N 4.619 125.115 120.570 -0.124 0.000 2.406 164 I HA 0.561 4.731 4.170 0.001 0.000 0.290 164 I C -0.297 175.700 176.117 -0.199 0.000 0.999 164 I CA -0.520 60.725 61.300 -0.091 0.000 1.124 164 I CB 1.932 39.945 38.000 0.021 0.000 1.289 164 I HN 0.513 nan 8.210 nan 0.000 0.441 165 K N 5.489 125.660 120.400 -0.382 0.000 2.378 165 K HA 0.448 4.769 4.320 0.001 0.000 0.252 165 K C -1.914 174.357 176.600 -0.547 0.000 0.931 165 K CA -0.669 55.282 56.287 -0.559 0.000 0.794 165 K CB 2.057 34.109 32.500 -0.746 0.000 1.181 165 K HN 0.442 nan 8.250 nan 0.000 0.425 166 Y N 2.717 122.532 120.300 -0.808 0.000 2.326 166 Y HA 0.293 4.843 4.550 0.001 0.000 0.329 166 Y C -1.403 174.303 175.900 -0.323 0.000 0.973 166 Y CA -1.169 56.562 58.100 -0.615 0.000 1.162 166 Y CB 1.408 39.238 38.460 -1.051 0.000 1.147 166 Y HN 0.627 nan 8.280 nan 0.000 0.456 167 D N 4.619 124.647 120.400 -0.621 0.000 2.427 167 D HA 0.417 5.058 4.640 0.001 0.000 0.226 167 D C 0.583 176.478 176.300 -0.676 0.000 1.076 167 D CA 0.161 53.896 54.000 -0.442 0.000 0.849 167 D CB 1.653 42.339 40.800 -0.190 0.000 1.052 167 D HN 0.698 nan 8.370 nan 0.000 0.515 168 A N 3.105 125.643 122.820 -0.469 0.000 1.902 168 A HA -0.163 4.158 4.320 0.001 0.000 0.217 168 A C 2.109 179.584 177.584 -0.181 0.000 1.181 168 A CA 1.956 53.819 52.037 -0.290 0.000 0.623 168 A CB -0.736 18.263 19.000 -0.002 0.000 0.818 168 A HN 0.646 nan 8.150 nan 0.000 0.443 169 S N -0.502 115.115 115.700 -0.138 0.000 2.419 169 S HA -0.145 4.325 4.470 0.001 0.000 0.233 169 S C 1.652 176.190 174.600 -0.104 0.000 1.016 169 S CA 1.975 60.121 58.200 -0.091 0.000 0.974 169 S CB -0.929 62.230 63.200 -0.069 0.000 0.786 169 S HN 0.857 nan 8.310 nan 0.000 0.492 170 T N -2.475 111.988 114.554 -0.151 0.000 3.010 170 T HA 0.379 4.730 4.350 0.001 0.000 0.257 170 T C 0.497 175.115 174.700 -0.136 0.000 1.020 170 T CA -0.028 61.996 62.100 -0.127 0.000 0.938 170 T CB -0.422 68.370 68.868 -0.127 0.000 1.049 170 T HN 0.409 nan 8.240 nan 0.000 0.522 171 K N 0.613 120.877 120.400 -0.227 0.000 3.281 171 K HA -0.120 4.201 4.320 0.001 0.000 0.295 171 K C -0.552 175.987 176.600 -0.102 0.000 1.233 171 K CA 0.533 56.715 56.287 -0.176 0.000 0.866 171 K CB -2.011 30.489 32.500 -0.001 0.000 1.265 171 K HN 0.568 nan 8.250 nan 0.000 0.482 172 I N 1.647 122.103 120.570 -0.189 0.000 2.342 172 I HA 0.142 4.313 4.170 0.001 0.000 0.291 172 I C 0.116 176.301 176.117 0.115 0.000 1.010 172 I CA -0.834 60.446 61.300 -0.034 0.000 1.308 172 I CB 0.762 38.702 38.000 -0.099 0.000 1.400 172 I HN -0.003 nan 8.210 nan 0.000 0.488 173 L N 8.713 130.096 121.223 0.266 0.000 2.277 173 L HA 0.402 4.743 4.340 0.001 0.000 0.284 173 L C -0.580 176.458 176.870 0.280 0.000 1.028 173 L CA 0.051 55.090 54.840 0.332 0.000 0.835 173 L CB 0.173 42.425 42.059 0.321 0.000 1.215 173 L HN 0.586 nan 8.230 nan 0.000 0.425 174 H N 3.332 122.417 119.070 0.024 0.000 2.495 174 H HA 0.752 5.309 4.556 0.001 0.000 0.348 174 H C -0.641 174.699 175.328 0.020 0.000 1.113 174 H CA -1.303 54.754 56.048 0.016 0.000 1.195 174 H CB 1.604 31.358 29.762 -0.012 0.000 1.521 174 H HN 0.436 nan 8.280 nan 0.000 0.509 175 V N 1.387 121.370 119.914 0.114 0.000 2.769 175 V HA 0.747 4.868 4.120 0.001 0.000 0.312 175 V C -0.976 175.161 176.094 0.071 0.000 1.061 175 V CA -0.805 61.533 62.300 0.065 0.000 0.931 175 V CB 1.731 33.618 31.823 0.106 0.000 1.010 175 V HN 0.646 nan 8.190 nan 0.000 0.433 176 V N 5.414 125.346 119.914 0.030 0.000 2.588 176 V HA 0.584 4.705 4.120 0.001 0.000 0.304 176 V C -0.741 175.342 176.094 -0.019 0.000 1.042 176 V CA -0.465 61.847 62.300 0.019 0.000 0.877 176 V CB 1.540 33.353 31.823 -0.017 0.000 0.996 176 V HN 0.956 nan 8.190 nan 0.000 0.425 177 L N 6.449 127.671 121.223 -0.002 0.000 2.319 177 L HA 0.809 5.149 4.340 0.001 0.000 0.281 177 L C -0.792 175.962 176.870 -0.194 0.000 1.005 177 L CA -0.033 54.722 54.840 -0.142 0.000 0.828 177 L CB 1.688 43.663 42.059 -0.141 0.000 1.227 177 L HN 0.450 nan 8.230 nan 0.000 0.415 178 V N 5.502 125.203 119.914 -0.355 0.000 2.656 178 V HA 0.478 4.599 4.120 0.001 0.000 0.307 178 V C -0.916 174.923 176.094 -0.425 0.000 1.051 178 V CA -0.352 61.786 62.300 -0.270 0.000 0.893 178 V CB 1.839 33.574 31.823 -0.146 0.000 0.999 178 V HN 0.506 nan 8.190 nan 0.000 0.426 179 F N 6.295 126.251 119.950 0.010 0.000 2.310 179 F HA 0.407 4.934 4.527 0.001 0.000 0.365 179 F C -1.083 174.711 175.800 -0.009 0.000 1.080 179 F CA -2.472 55.523 58.000 -0.010 0.000 1.187 179 F CB 1.323 40.367 39.000 0.073 0.000 1.465 179 F HN 0.369 nan 8.300 nan 0.000 0.496 180 P HA -0.227 nan 4.420 nan 0.000 0.216 180 P C 1.458 178.800 177.300 0.071 0.000 1.154 180 P CA 1.536 64.671 63.100 0.057 0.000 0.865 180 P CB 0.369 32.079 31.700 0.016 0.000 0.789 181 S N -0.398 115.354 115.700 0.087 0.000 2.423 181 S HA -0.005 4.465 4.470 0.001 0.000 0.231 181 S C 1.876 176.513 174.600 0.061 0.000 1.014 181 S CA 0.902 59.137 58.200 0.058 0.000 0.965 181 S CB -0.580 62.646 63.200 0.042 0.000 0.785 181 S HN 0.192 nan 8.310 nan 0.000 0.495 182 L N -0.009 121.274 121.223 0.101 0.000 2.616 182 L HA 0.290 4.630 4.340 0.001 0.000 0.229 182 L C 1.695 178.620 176.870 0.092 0.000 1.110 182 L CA 0.330 55.224 54.840 0.090 0.000 0.884 182 L CB -0.458 41.661 42.059 0.100 0.000 1.115 182 L HN 0.435 nan 8.230 nan 0.000 0.481 183 G N 1.387 110.243 108.800 0.094 0.000 2.180 183 G HA2 -0.320 3.640 3.960 0.001 0.000 0.263 183 G HA3 -0.320 3.640 3.960 0.001 0.000 0.263 183 G C 0.458 175.388 174.900 0.049 0.000 0.989 183 G CA 0.716 45.850 45.100 0.056 0.000 0.692 183 G HN 0.437 nan 8.290 nan 0.000 0.526 184 T N -0.965 113.655 114.554 0.110 0.000 2.897 184 T HA 0.695 5.046 4.350 0.001 0.000 0.294 184 T C 0.219 174.900 174.700 -0.031 0.000 1.004 184 T CA -0.538 61.587 62.100 0.041 0.000 1.106 184 T CB 2.245 71.232 68.868 0.198 0.000 0.949 184 T HN 0.508 nan 8.240 nan 0.000 0.520 185 I N 2.268 122.681 120.570 -0.262 0.000 2.498 185 I HA 0.415 4.585 4.170 0.001 0.000 0.290 185 I C -1.260 174.621 176.117 -0.393 0.000 1.032 185 I CA -1.163 60.014 61.300 -0.206 0.000 1.073 185 I CB 1.750 39.681 38.000 -0.115 0.000 1.251 185 I HN 0.665 nan 8.210 nan 0.000 0.426 186 Y N 2.938 123.255 120.300 0.028 0.000 2.425 186 Y HA 0.595 5.145 4.550 0.001 0.000 0.344 186 Y C 0.250 176.173 175.900 0.039 0.000 0.969 186 Y CA -0.767 57.373 58.100 0.065 0.000 1.052 186 Y CB 2.410 40.931 38.460 0.101 0.000 1.215 186 Y HN 0.425 nan 8.280 nan 0.000 0.451 187 T N 4.363 119.038 114.554 0.202 0.000 2.912 187 T HA 0.770 5.120 4.350 0.001 0.000 0.299 187 T C -1.668 173.110 174.700 0.129 0.000 1.052 187 T CA -0.497 61.683 62.100 0.133 0.000 0.996 187 T CB 0.956 69.873 68.868 0.082 0.000 1.070 187 T HN 0.687 nan 8.240 nan 0.000 0.465 188 I N 2.764 123.402 120.570 0.114 0.000 2.841 188 I HA 0.773 4.944 4.170 0.001 0.000 0.298 188 I C -1.576 174.602 176.117 0.101 0.000 1.304 188 I CA -0.658 60.701 61.300 0.098 0.000 1.019 188 I CB 1.900 39.954 38.000 0.090 0.000 1.282 188 I HN 0.968 nan 8.210 nan 0.000 0.432 189 A N 5.101 127.970 122.820 0.083 0.000 2.606 189 A HA 0.784 5.105 4.320 0.001 0.000 0.293 189 A C -1.931 175.693 177.584 0.066 0.000 1.082 189 A CA -0.438 51.654 52.037 0.092 0.000 0.685 189 A CB 2.081 21.118 19.000 0.062 0.000 1.284 189 A HN 0.715 nan 8.150 nan 0.000 0.408 190 D N 0.061 120.509 120.400 0.081 0.000 2.622 190 D HA 0.440 5.080 4.640 0.001 0.000 0.255 190 D C -1.454 174.894 176.300 0.081 0.000 1.246 190 D CA -0.294 53.745 54.000 0.064 0.000 0.795 190 D CB 1.628 42.465 40.800 0.063 0.000 1.369 190 D HN 0.439 nan 8.370 nan 0.000 0.425 191 I N 1.322 121.929 120.570 0.061 0.000 2.342 191 I HA 0.352 4.522 4.170 0.001 0.000 0.291 191 I C -0.205 175.971 176.117 0.098 0.000 1.010 191 I CA -0.440 60.903 61.300 0.072 0.000 1.308 191 I CB 1.542 39.562 38.000 0.033 0.000 1.400 191 I HN 0.039 nan 8.210 nan 0.000 0.488 192 V N 5.021 125.036 119.914 0.168 0.000 2.733 192 V HA 0.272 4.392 4.120 0.001 0.000 0.306 192 V C -0.911 175.303 176.094 0.200 0.000 1.084 192 V CA -0.655 61.738 62.300 0.155 0.000 0.905 192 V CB 2.238 34.153 31.823 0.152 0.000 1.010 192 V HN 0.614 nan 8.190 nan 0.000 0.424 193 D N 3.906 124.364 120.400 0.097 0.000 2.473 193 D HA 0.384 5.024 4.640 0.001 0.000 0.226 193 D C 1.034 177.340 176.300 0.011 0.000 1.089 193 D CA -0.214 53.832 54.000 0.077 0.000 0.883 193 D CB 1.414 42.216 40.800 0.003 0.000 1.029 193 D HN 0.434 nan 8.370 nan 0.000 0.517 194 L N 3.117 124.356 121.223 0.027 0.000 2.043 194 L HA -0.178 4.162 4.340 0.001 0.000 0.212 194 L C 2.452 179.248 176.870 -0.122 0.000 1.075 194 L CA 1.078 55.897 54.840 -0.035 0.000 0.752 194 L CB -0.286 41.762 42.059 -0.019 0.000 0.891 194 L HN 0.378 nan 8.230 nan 0.000 0.432 195 K N -0.117 120.094 120.400 -0.315 0.000 2.211 195 K HA -0.261 4.060 4.320 0.001 0.000 0.204 195 K C 2.121 178.402 176.600 -0.531 0.000 1.047 195 K CA 1.478 57.254 56.287 -0.850 0.000 0.935 195 K CB 0.101 32.099 32.500 -0.836 0.000 0.728 195 K HN 0.150 nan 8.250 nan 0.000 0.452 196 Q N -0.412 119.236 119.800 -0.254 0.000 2.398 196 Q HA -0.003 4.338 4.340 0.001 0.000 0.204 196 Q C 1.476 177.438 176.000 -0.064 0.000 0.932 196 Q CA 0.597 56.314 55.803 -0.144 0.000 0.916 196 Q CB 0.762 29.441 28.738 -0.097 0.000 1.024 196 Q HN 0.243 nan 8.270 nan 0.000 0.504 197 V N -1.671 118.221 119.914 -0.038 0.000 3.572 197 V HA 0.382 4.502 4.120 0.001 0.000 0.260 197 V C -0.004 176.129 176.094 0.063 0.000 1.324 197 V CA 0.092 62.394 62.300 0.004 0.000 1.068 197 V CB 0.513 32.324 31.823 -0.020 0.000 0.837 197 V HN 0.078 nan 8.190 nan 0.000 0.450 198 L N 2.182 123.471 121.223 0.111 0.000 2.319 198 L HA 0.614 4.954 4.340 0.001 0.000 0.267 198 L C -2.337 174.758 176.870 0.375 0.000 1.011 198 L CA -2.080 52.877 54.840 0.195 0.000 0.818 198 L CB 2.295 44.460 42.059 0.176 0.000 1.316 198 L HN 0.044 nan 8.230 nan 0.000 0.432 199 P HA 0.138 nan 4.420 nan 0.000 0.276 199 P C -0.202 177.175 177.300 0.128 0.000 1.261 199 P CA -0.347 62.892 63.100 0.232 0.000 0.800 199 P CB 0.971 32.716 31.700 0.075 0.000 1.066 200 E N -0.366 119.620 120.200 -0.356 0.000 2.085 200 E HA -0.062 4.289 4.350 0.001 0.000 0.194 200 E C 0.300 176.740 176.600 -0.268 0.000 0.994 200 E CA 1.206 57.149 56.400 -0.762 0.000 0.801 200 E CB -0.112 29.064 29.700 -0.873 0.000 0.743 200 E HN 0.367 nan 8.360 nan 0.000 0.453 201 S N 0.148 115.752 115.700 -0.160 0.000 2.509 201 S HA 0.456 4.927 4.470 0.001 0.000 0.297 201 S C -0.307 174.260 174.600 -0.055 0.000 1.118 201 S CA -0.834 57.315 58.200 -0.086 0.000 1.074 201 S CB 1.918 65.065 63.200 -0.088 0.000 1.038 201 S HN 0.154 nan 8.310 nan 0.000 0.498 202 V N 0.916 120.799 119.914 -0.051 0.000 3.182 202 V HA 0.664 4.785 4.120 0.001 0.000 0.308 202 V C -1.081 174.936 176.094 -0.128 0.000 1.240 202 V CA -1.260 60.992 62.300 -0.080 0.000 1.063 202 V CB 1.700 33.487 31.823 -0.059 0.000 1.076 202 V HN 0.798 nan 8.190 nan 0.000 0.446 203 N N -0.493 118.085 118.700 -0.204 0.000 2.370 203 N HA 0.809 5.549 4.740 0.001 0.000 0.303 203 N C -1.036 174.210 175.510 -0.440 0.000 1.103 203 N CA -0.728 52.163 53.050 -0.264 0.000 0.848 203 N CB 2.422 40.741 38.487 -0.280 0.000 1.235 203 N HN 0.917 nan 8.380 nan 0.000 0.496 204 V N -1.508 118.152 119.914 -0.424 0.000 2.769 204 V HA 1.052 5.172 4.120 0.001 0.000 0.312 204 V C 0.299 176.025 176.094 -0.613 0.000 1.061 204 V CA -0.427 61.506 62.300 -0.613 0.000 0.931 204 V CB 1.088 32.668 31.823 -0.405 0.000 1.010 204 V HN 0.845 nan 8.190 nan 0.000 0.433 205 G N 1.737 109.865 108.800 -1.121 0.000 2.335 205 G HA2 0.569 4.530 3.960 0.001 0.000 0.291 205 G HA3 0.569 4.530 3.960 0.001 0.000 0.291 205 G C -1.984 172.267 174.900 -1.082 0.000 1.261 205 G CA -0.687 43.840 45.100 -0.955 0.000 0.871 205 G HN 0.752 nan 8.290 nan 0.000 0.491 206 F N -0.040 119.787 119.950 -0.205 0.000 2.579 206 F HA 0.868 5.396 4.527 0.001 0.000 0.324 206 F C 0.541 176.332 175.800 -0.014 0.000 1.058 206 F CA -0.806 57.118 58.000 -0.127 0.000 0.944 206 F CB 2.652 41.442 39.000 -0.349 0.000 1.245 206 F HN 0.539 nan 8.300 nan 0.000 0.477 207 S N 0.689 116.410 115.700 0.036 0.000 2.533 207 S HA 0.887 5.357 4.470 0.001 0.000 0.271 207 S C -1.407 173.125 174.600 -0.113 0.000 1.143 207 S CA -0.262 57.870 58.200 -0.114 0.000 0.891 207 S CB 1.276 64.240 63.200 -0.393 0.000 1.105 207 S HN 1.085 nan 8.310 nan 0.000 0.468 208 A N 2.136 124.882 122.820 -0.123 0.000 2.564 208 A HA 1.061 5.381 4.320 0.001 0.000 0.288 208 A C -0.971 176.499 177.584 -0.189 0.000 1.164 208 A CA -0.260 51.639 52.037 -0.229 0.000 0.712 208 A CB 1.294 20.025 19.000 -0.448 0.000 1.303 208 A HN 1.922 nan 8.150 nan 0.000 0.418 209 A N -0.289 122.366 122.820 -0.276 0.000 2.594 209 A HA 0.787 5.107 4.320 0.001 0.000 0.296 209 A C -0.267 177.285 177.584 -0.053 0.000 1.061 209 A CA 0.239 52.198 52.037 -0.131 0.000 0.689 209 A CB 0.641 19.573 19.000 -0.113 0.000 1.280 209 A HN 2.113 nan 8.150 nan 0.000 0.406 210 T N -0.613 113.951 114.554 0.017 0.000 2.910 210 T HA 0.719 5.069 4.350 0.001 0.000 0.279 210 T C 0.867 175.543 174.700 -0.039 0.000 0.989 210 T CA -0.068 62.084 62.100 0.086 0.000 0.968 210 T CB 0.991 69.951 68.868 0.154 0.000 1.135 210 T HN 2.000 nan 8.240 nan 0.000 0.562 211 G N 0.336 109.123 108.800 -0.022 0.000 2.187 211 G HA2 0.204 4.164 3.960 0.001 0.000 0.239 211 G HA3 0.204 4.164 3.960 0.001 0.000 0.239 211 G C -0.287 174.512 174.900 -0.169 0.000 1.200 211 G CA -0.132 44.894 45.100 -0.124 0.000 0.888 211 G HN 0.946 nan 8.290 nan 0.000 0.482 212 D N 2.223 122.454 120.400 -0.280 0.000 2.302 212 D HA 0.299 4.939 4.640 0.001 0.000 0.248 212 D C -1.028 175.029 176.300 -0.405 0.000 1.094 212 D CA -1.520 52.279 54.000 -0.336 0.000 0.897 212 D CB 1.462 42.093 40.800 -0.283 0.000 1.200 212 D HN 0.071 nan 8.370 nan 0.000 0.429 213 P HA -0.179 nan 4.420 nan 0.000 0.216 213 P C 1.157 178.316 177.300 -0.236 0.000 1.150 213 P CA 1.170 63.780 63.100 -0.816 0.000 0.843 213 P CB -0.012 31.234 31.700 -0.757 0.000 0.787 214 S N -1.057 114.538 115.700 -0.176 0.000 2.440 214 S HA -0.112 4.358 4.470 0.001 0.000 0.238 214 S C 2.155 176.749 174.600 -0.010 0.000 1.010 214 S CA 1.384 59.543 58.200 -0.069 0.000 0.972 214 S CB -1.821 61.336 63.200 -0.073 0.000 0.774 214 S HN 0.239 nan 8.310 nan 0.000 0.501 215 G N 1.044 109.837 108.800 -0.012 0.000 2.650 215 G HA2 0.074 4.034 3.960 0.001 0.000 0.214 215 G HA3 0.074 4.034 3.960 0.001 0.000 0.214 215 G C 0.498 175.491 174.900 0.156 0.000 1.136 215 G CA -0.030 45.100 45.100 0.051 0.000 0.789 215 G HN 0.580 nan 8.290 nan 0.000 0.536 216 K N -0.857 119.684 120.400 0.234 0.000 3.035 216 K HA -0.158 4.163 4.320 0.001 0.000 0.262 216 K C -0.525 176.206 176.600 0.218 0.000 1.024 216 K CA 0.744 57.201 56.287 0.283 0.000 0.748 216 K CB -0.815 31.770 32.500 0.142 0.000 1.247 216 K HN 0.320 nan 8.250 nan 0.000 0.482 217 Q N 0.149 120.129 119.800 0.300 0.000 2.414 217 Q HA 0.212 4.552 4.340 0.001 0.000 0.256 217 Q C 0.359 176.381 176.000 0.036 0.000 0.974 217 Q CA -0.230 55.645 55.803 0.120 0.000 0.723 217 Q CB 1.389 30.263 28.738 0.227 0.000 1.281 217 Q HN 0.173 nan 8.270 nan 0.000 0.470 218 R N 0.732 120.974 120.500 -0.429 0.000 2.189 218 R HA -0.052 4.289 4.340 0.001 0.000 0.223 218 R C 0.880 177.044 176.300 -0.227 0.000 1.092 218 R CA 0.822 56.489 56.100 -0.722 0.000 0.989 218 R CB 0.346 30.022 30.300 -1.040 0.000 0.876 218 R HN 0.354 nan 8.270 nan 0.000 0.457 219 N N 0.949 119.572 118.700 -0.128 0.000 2.459 219 N HA -0.032 4.708 4.740 0.001 0.000 0.181 219 N C 0.197 175.863 175.510 0.260 0.000 1.046 219 N CA 0.655 53.720 53.050 0.024 0.000 0.904 219 N CB 0.077 38.532 38.487 -0.053 0.000 0.964 219 N HN 0.117 nan 8.380 nan 0.000 0.444 220 A N 0.545 123.503 122.820 0.230 0.000 3.051 220 A HA 0.293 4.614 4.320 0.001 0.000 0.275 220 A C 0.561 178.251 177.584 0.176 0.000 1.900 220 A CA 0.347 52.507 52.037 0.205 0.000 1.496 220 A CB -0.731 18.311 19.000 0.070 0.000 1.013 220 A HN 0.131 nan 8.150 nan 0.000 0.611 221 T N 0.173 114.853 114.554 0.210 0.000 2.739 221 T HA 0.647 4.998 4.350 0.001 0.000 0.303 221 T C -1.340 173.409 174.700 0.081 0.000 1.389 221 T CA 0.089 62.295 62.100 0.176 0.000 1.001 221 T CB 1.269 70.277 68.868 0.234 0.000 1.436 221 T HN 0.917 nan 8.240 nan 0.000 0.500 222 E N -0.622 119.582 120.200 0.006 0.000 2.421 222 E HA 0.467 4.817 4.350 0.001 0.000 0.276 222 E C -1.316 175.132 176.600 -0.253 0.000 1.154 222 E CA -1.134 55.176 56.400 -0.150 0.000 0.883 222 E CB 0.346 29.945 29.700 -0.169 0.000 1.429 222 E HN 0.745 nan 8.360 nan 0.000 0.436 223 T N -1.733 112.635 114.554 -0.309 0.000 2.927 223 T HA 0.579 4.929 4.350 0.001 0.000 0.281 223 T C -0.500 173.889 174.700 -0.518 0.000 0.998 223 T CA -0.561 61.382 62.100 -0.262 0.000 1.019 223 T CB 0.773 69.572 68.868 -0.115 0.000 1.061 223 T HN 0.588 nan 8.240 nan 0.000 0.518 224 H N -0.064 119.018 119.070 0.019 0.000 2.562 224 H HA 0.342 4.898 4.556 0.001 0.000 0.230 224 H C -1.170 174.137 175.328 -0.036 0.000 1.415 224 H CA -0.767 55.279 56.048 -0.002 0.000 1.454 224 H CB 0.283 30.033 29.762 -0.020 0.000 1.716 224 H HN 0.561 nan 8.280 nan 0.000 0.538 225 D N 2.135 122.575 120.400 0.068 0.000 2.177 225 D HA 0.220 4.861 4.640 0.001 0.000 0.247 225 D C 0.180 176.494 176.300 0.023 0.000 1.063 225 D CA -0.400 53.613 54.000 0.022 0.000 0.867 225 D CB 2.118 42.939 40.800 0.036 0.000 1.168 225 D HN 0.288 nan 8.370 nan 0.000 0.445 226 I N 3.194 123.698 120.570 -0.110 0.000 2.330 226 I HA 0.057 4.228 4.170 0.001 0.000 0.289 226 I C 1.113 177.308 176.117 0.130 0.000 1.001 226 I CA -0.497 60.717 61.300 -0.144 0.000 1.193 226 I CB 1.599 39.209 38.000 -0.651 0.000 1.345 226 I HN 0.207 nan 8.210 nan 0.000 0.461 227 L N 4.061 125.430 121.223 0.243 0.000 2.168 227 L HA 0.111 4.452 4.340 0.001 0.000 0.203 227 L C 1.031 178.119 176.870 0.364 0.000 1.078 227 L CA 1.130 56.143 54.840 0.287 0.000 0.780 227 L CB -0.803 41.350 42.059 0.158 0.000 0.939 227 L HN 0.743 nan 8.230 nan 0.000 0.451 228 S N -3.104 112.825 115.700 0.383 0.000 2.607 228 S HA 0.558 5.028 4.470 0.001 0.000 0.273 228 S C -1.911 173.075 174.600 0.644 0.000 1.148 228 S CA -0.703 57.683 58.200 0.310 0.000 0.833 228 S CB 2.656 65.966 63.200 0.183 0.000 1.130 228 S HN 0.144 nan 8.310 nan 0.000 0.470 229 W N 1.879 123.438 121.300 0.432 0.000 3.827 229 W HA 0.629 5.289 4.660 0.001 0.000 0.307 229 W C -1.471 175.367 176.519 0.532 0.000 1.204 229 W CA -0.297 57.420 57.345 0.621 0.000 1.250 229 W CB 1.380 31.366 29.460 0.877 0.000 1.281 229 W HN 1.223 nan 8.180 nan 0.000 0.494 230 S N 5.063 120.906 115.700 0.238 0.000 2.542 230 S HA 0.888 5.358 4.470 0.001 0.000 0.293 230 S C -1.612 172.777 174.600 -0.351 0.000 1.089 230 S CA -0.593 57.487 58.200 -0.199 0.000 0.961 230 S CB 2.453 65.606 63.200 -0.078 0.000 1.062 230 S HN 0.647 nan 8.310 nan 0.000 0.483 231 F N 1.293 120.645 119.950 -0.998 0.000 2.591 231 F HA 0.731 5.259 4.527 0.001 0.000 0.309 231 F C -0.758 174.633 175.800 -0.682 0.000 1.098 231 F CA -0.107 57.381 58.000 -0.852 0.000 0.937 231 F CB 2.127 40.334 39.000 -1.322 0.000 1.250 231 F HN 0.840 nan 8.300 nan 0.000 0.447 232 S N 4.018 119.200 115.700 -0.863 0.000 2.546 232 S HA 0.906 5.376 4.470 0.001 0.000 0.272 232 S C -1.657 172.662 174.600 -0.469 0.000 1.140 232 S CA -0.091 57.830 58.200 -0.464 0.000 0.920 232 S CB 1.333 64.363 63.200 -0.284 0.000 1.083 232 S HN 1.264 nan 8.310 nan 0.000 0.476 233 A N 2.847 125.586 122.820 -0.135 0.000 2.449 233 A HA 0.847 5.168 4.320 0.001 0.000 0.302 233 A C -0.803 176.831 177.584 0.084 0.000 1.048 233 A CA -0.619 51.441 52.037 0.040 0.000 0.708 233 A CB 1.997 21.128 19.000 0.219 0.000 1.274 233 A HN 0.702 nan 8.150 nan 0.000 0.410 234 S N 1.125 116.888 115.700 0.106 0.000 2.605 234 S HA 0.575 5.045 4.470 0.001 0.000 0.308 234 S C -1.072 173.597 174.600 0.116 0.000 1.113 234 S CA -0.337 57.915 58.200 0.087 0.000 1.049 234 S CB 1.080 64.310 63.200 0.049 0.000 1.001 234 S HN 0.663 nan 8.310 nan 0.000 0.480 235 L N 6.113 127.401 121.223 0.108 0.000 2.337 235 L HA 0.462 4.802 4.340 0.001 0.000 0.269 235 L C -2.263 174.660 176.870 0.087 0.000 1.018 235 L CA -2.230 52.681 54.840 0.119 0.000 0.876 235 L CB 1.402 43.537 42.059 0.126 0.000 1.236 235 L HN 0.383 nan 8.230 nan 0.000 0.436 236 P HA 0.177 nan 4.420 nan 0.000 0.265 236 P C 0.302 177.637 177.300 0.059 0.000 1.193 236 P CA 0.743 63.878 63.100 0.059 0.000 0.765 236 P CB 0.913 32.644 31.700 0.051 0.000 0.823 237 G N 0.000 108.828 108.800 0.046 0.000 5.446 237 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 237 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 237 G CA 0.000 45.126 45.100 0.042 0.000 0.502 237 G HN 0.000 nan 8.290 nan 0.000 0.925