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 2iou_1_A DATA FIRST_RESID 5 DATA SEQUENCE VQFRGGTTAQ HATFTGAARE ITVDTDKNTV VVHDGATAGG FPLARHDLVK DATA SEQUENCE TAFIKADKSA VAFTRTGNAT ASIKAGTIVE VNGKLVQFTA DTAITMPALT DATA SEQUENCE AGTDYAIYVC DDGTVRADSN FSAPTGYTST TARKVGGFHY APGSNAAAQA DATA SEQUENCE GGNTTAQINE YSLWDIKFRP AALDPRGMTL VAGAFWADIY LLGVNHLTDG DATA SEQUENCE TSKYNVTIAD GSASPKKSTK FGGDGSAAYS DGAWYNFAEV MTHHGKRLPN DATA SEQUENCE YNEFQALAFG TTEATSSGGT DVPTTGVNGT GATSAWNIFT SKWGVVQASG DATA SEQUENCE CLWTWGNEFG GVNGASEYTA NTGGRGSVYA QPAAALFGGA WNGTSLSGSR DATA SEQUENCE AALWYSGPSF SFAFFGARGV CDHLIL 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 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.093 176.094 -0.002 0.000 1.182 5 V CA 0.000 62.291 62.300 -0.014 0.000 1.235 5 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 6 Q N 1.769 121.559 119.800 -0.017 0.000 2.306 6 Q HA 0.736 5.076 4.340 -0.000 0.000 0.241 6 Q C -0.822 175.156 176.000 -0.036 0.000 0.948 6 Q CA 0.292 56.130 55.803 0.059 0.000 0.886 6 Q CB 1.296 30.062 28.738 0.047 0.000 1.227 6 Q HN 0.600 nan 8.270 nan 0.000 0.457 7 F N 0.762 120.726 119.950 0.022 0.000 2.436 7 F HA 0.406 4.933 4.527 -0.000 0.000 0.340 7 F C 0.392 176.205 175.800 0.022 0.000 1.113 7 F CA -0.924 57.093 58.000 0.029 0.000 1.022 7 F CB 1.228 40.253 39.000 0.041 0.000 1.128 7 F HN 0.183 nan 8.300 nan 0.000 0.466 8 R N 2.578 123.169 120.500 0.152 0.000 2.345 8 R HA 0.370 4.710 4.340 -0.000 0.000 0.331 8 R C 0.258 176.595 176.300 0.061 0.000 1.067 8 R CA -0.216 55.930 56.100 0.076 0.000 0.962 8 R CB 0.046 30.365 30.300 0.032 0.000 0.987 8 R HN 0.863 nan 8.270 nan 0.000 0.451 9 G N 0.709 109.537 108.800 0.047 0.000 2.818 9 G HA2 0.727 4.687 3.960 -0.000 0.000 0.286 9 G HA3 0.727 4.687 3.960 -0.000 0.000 0.286 9 G C -0.837 174.047 174.900 -0.027 0.000 1.364 9 G CA -0.485 44.623 45.100 0.014 0.000 0.938 9 G HN 0.597 nan 8.290 nan 0.000 0.490 10 G N -1.529 107.263 108.800 -0.013 0.000 2.911 10 G HA2 0.698 4.657 3.960 -0.000 0.000 0.299 10 G HA3 0.698 4.657 3.960 -0.000 0.000 0.299 10 G C 0.160 175.130 174.900 0.117 0.000 1.283 10 G CA 0.510 45.602 45.100 -0.013 0.000 0.805 10 G HN 1.212 nan 8.290 nan 0.000 0.548 11 T N -2.398 112.201 114.554 0.076 0.000 2.726 11 T HA 0.347 4.697 4.350 -0.000 0.000 0.294 11 T C 1.473 176.282 174.700 0.181 0.000 1.013 11 T CA 1.036 63.193 62.100 0.096 0.000 0.996 11 T CB 0.638 69.533 68.868 0.045 0.000 1.016 11 T HN 0.373 nan 8.240 nan 0.000 0.529 12 T N 0.636 115.245 114.554 0.091 0.000 2.896 12 T HA 0.097 4.447 4.350 -0.000 0.000 0.263 12 T C 2.473 177.225 174.700 0.087 0.000 1.050 12 T CA 0.822 62.964 62.100 0.070 0.000 1.140 12 T CB -0.859 68.011 68.868 0.003 0.000 0.877 12 T HN 0.775 nan 8.240 nan 0.000 0.457 13 A N 2.103 124.958 122.820 0.058 0.000 1.869 13 A HA -0.298 4.022 4.320 -0.000 0.000 0.218 13 A C 2.329 179.948 177.584 0.058 0.000 1.203 13 A CA 2.113 54.178 52.037 0.048 0.000 0.638 13 A CB -0.962 18.058 19.000 0.032 0.000 0.831 13 A HN 0.566 nan 8.150 nan 0.000 0.450 14 Q N -1.667 118.161 119.800 0.047 0.000 2.030 14 Q HA -0.243 4.097 4.340 -0.000 0.000 0.204 14 Q C 2.049 178.057 176.000 0.013 0.000 0.986 14 Q CA 1.948 57.756 55.803 0.008 0.000 0.843 14 Q CB -0.366 28.337 28.738 -0.059 0.000 0.904 14 Q HN 0.870 nan 8.270 nan 0.000 0.420 15 H N 0.109 119.165 119.070 -0.024 0.000 2.426 15 H HA -0.153 4.403 4.556 -0.000 0.000 0.298 15 H C 1.967 177.356 175.328 0.103 0.000 1.107 15 H CA 1.298 57.348 56.048 0.003 0.000 1.298 15 H CB -0.170 29.579 29.762 -0.022 0.000 1.377 15 H HN 0.378 nan 8.280 nan 0.000 0.519 16 A N 0.197 123.121 122.820 0.173 0.000 1.884 16 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 16 A C 1.594 179.249 177.584 0.119 0.000 1.197 16 A CA 2.015 54.121 52.037 0.115 0.000 0.637 16 A CB -0.773 18.269 19.000 0.070 0.000 0.827 16 A HN 0.496 nan 8.150 nan 0.000 0.450 17 T N -3.698 110.932 114.554 0.126 0.000 3.336 17 T HA 0.588 4.938 4.350 -0.000 0.000 0.384 17 T C -0.795 174.018 174.700 0.188 0.000 1.704 17 T CA -0.430 61.740 62.100 0.117 0.000 1.334 17 T CB -0.341 68.570 68.868 0.071 0.000 1.131 17 T HN 0.454 nan 8.240 nan 0.000 0.684 18 F N 1.141 121.106 119.950 0.025 0.000 2.635 18 F HA 0.548 5.075 4.527 -0.000 0.000 0.314 18 F C -1.510 174.318 175.800 0.046 0.000 1.119 18 F CA -0.389 57.614 58.000 0.005 0.000 1.000 18 F CB 1.951 40.929 39.000 -0.037 0.000 1.278 18 F HN 0.292 nan 8.300 nan 0.000 0.446 19 T N 4.372 118.522 114.554 -0.673 0.000 2.890 19 T HA 0.575 4.925 4.350 -0.000 0.000 0.295 19 T C 0.048 174.283 174.700 -0.775 0.000 0.993 19 T CA -0.518 61.340 62.100 -0.404 0.000 0.979 19 T CB 1.301 70.068 68.868 -0.168 0.000 0.967 19 T HN 0.912 nan 8.240 nan 0.000 0.441 20 G N 1.726 110.183 108.800 -0.571 0.000 2.537 20 G HA2 0.592 4.552 3.960 -0.000 0.000 0.273 20 G HA3 0.592 4.552 3.960 -0.000 0.000 0.273 20 G C 0.149 174.983 174.900 -0.110 0.000 1.189 20 G CA -0.676 44.154 45.100 -0.451 0.000 0.881 20 G HN 0.962 nan 8.290 nan 0.000 0.535 21 A N 0.185 122.971 122.820 -0.056 0.000 2.386 21 A HA 0.615 4.935 4.320 -0.000 0.000 0.248 21 A C 1.122 178.755 177.584 0.081 0.000 1.082 21 A CA 0.284 52.326 52.037 0.008 0.000 0.789 21 A CB -0.005 18.996 19.000 0.002 0.000 1.025 21 A HN 2.059 nan 8.150 nan 0.000 0.490 22 A N 1.551 124.414 122.820 0.072 0.000 2.563 22 A HA 0.347 4.667 4.320 -0.000 0.000 0.256 22 A C 1.138 178.772 177.584 0.084 0.000 1.056 22 A CA 0.916 53.002 52.037 0.081 0.000 0.775 22 A CB -0.688 18.340 19.000 0.047 0.000 0.973 22 A HN 1.242 nan 8.150 nan 0.000 0.516 23 R N -0.070 120.496 120.500 0.110 0.000 3.763 23 R HA -0.129 4.211 4.340 -0.000 0.000 0.449 23 R C 0.101 176.487 176.300 0.144 0.000 1.030 23 R CA 1.169 57.331 56.100 0.104 0.000 1.126 23 R CB -1.777 28.563 30.300 0.067 0.000 1.786 23 R HN 0.907 nan 8.270 nan 0.000 0.522 24 E N 1.514 121.827 120.200 0.188 0.000 2.360 24 E HA 0.300 4.650 4.350 -0.000 0.000 0.269 24 E C -0.477 176.329 176.600 0.344 0.000 1.022 24 E CA -0.051 56.484 56.400 0.225 0.000 0.887 24 E CB 0.600 30.399 29.700 0.164 0.000 0.990 24 E HN 0.165 nan 8.360 nan 0.000 0.426 25 I N 4.144 124.896 120.570 0.304 0.000 2.406 25 I HA 0.221 4.391 4.170 -0.000 0.000 0.290 25 I C 0.168 176.463 176.117 0.298 0.000 0.999 25 I CA -0.383 61.080 61.300 0.271 0.000 1.124 25 I CB 1.820 39.905 38.000 0.141 0.000 1.289 25 I HN 0.563 nan 8.210 nan 0.000 0.441 26 T N 2.672 117.410 114.554 0.306 0.000 2.910 26 T HA 0.718 5.068 4.350 -0.000 0.000 0.287 26 T C -0.631 174.164 174.700 0.159 0.000 1.050 26 T CA -0.815 61.450 62.100 0.276 0.000 1.011 26 T CB 2.067 71.155 68.868 0.367 0.000 1.195 26 T HN 0.144 nan 8.240 nan 0.000 0.540 27 V N 1.797 121.804 119.914 0.156 0.000 2.407 27 V HA 0.343 4.463 4.120 -0.000 0.000 0.291 27 V C -0.432 175.721 176.094 0.099 0.000 1.018 27 V CA -0.810 61.528 62.300 0.064 0.000 0.842 27 V CB 1.354 33.201 31.823 0.041 0.000 0.996 27 V HN 1.011 nan 8.190 nan 0.000 0.426 28 D N 3.768 124.117 120.400 -0.086 0.000 2.344 28 D HA 0.036 4.676 4.640 -0.000 0.000 0.253 28 D C 1.456 177.735 176.300 -0.035 0.000 1.255 28 D CA 0.253 54.159 54.000 -0.156 0.000 0.894 28 D CB 1.696 42.277 40.800 -0.365 0.000 1.067 28 D HN 0.739 nan 8.370 nan 0.000 0.492 29 T N 0.460 115.031 114.554 0.029 0.000 3.035 29 T HA -0.096 4.254 4.350 -0.000 0.000 0.268 29 T C 1.032 175.735 174.700 0.006 0.000 1.109 29 T CA 0.525 62.637 62.100 0.020 0.000 1.119 29 T CB 0.328 69.216 68.868 0.033 0.000 0.900 29 T HN 0.200 nan 8.240 nan 0.000 0.503 30 D N 1.909 122.308 120.400 -0.002 0.000 2.146 30 D HA 0.070 4.710 4.640 -0.000 0.000 0.209 30 D C 1.983 178.271 176.300 -0.019 0.000 0.973 30 D CA 1.016 55.012 54.000 -0.007 0.000 0.860 30 D CB -0.145 40.651 40.800 -0.006 0.000 1.015 30 D HN 0.323 nan 8.370 nan 0.000 0.465 31 K N 0.479 120.855 120.400 -0.040 0.000 2.439 31 K HA 0.041 4.361 4.320 -0.000 0.000 0.197 31 K C -0.177 176.403 176.600 -0.035 0.000 1.041 31 K CA 0.040 56.301 56.287 -0.043 0.000 0.970 31 K CB -0.205 32.254 32.500 -0.068 0.000 0.773 31 K HN 0.148 nan 8.250 nan 0.000 0.479 32 N N 0.347 119.028 118.700 -0.031 0.000 2.705 32 N HA -0.208 4.532 4.740 -0.000 0.000 0.255 32 N C -1.005 174.484 175.510 -0.035 0.000 1.008 32 N CA 0.708 53.743 53.050 -0.024 0.000 0.742 32 N CB -0.577 37.904 38.487 -0.011 0.000 0.906 32 N HN 0.155 nan 8.380 nan 0.000 0.541 33 T N -1.087 113.433 114.554 -0.057 0.000 2.864 33 T HA 0.499 4.849 4.350 -0.000 0.000 0.299 33 T C -0.435 174.213 174.700 -0.087 0.000 1.166 33 T CA -0.573 61.488 62.100 -0.065 0.000 1.007 33 T CB 1.577 70.409 68.868 -0.061 0.000 1.219 33 T HN -0.064 nan 8.240 nan 0.000 0.506 34 V N 3.028 122.892 119.914 -0.082 0.000 2.649 34 V HA 0.464 4.584 4.120 -0.000 0.000 0.292 34 V C -0.161 175.887 176.094 -0.077 0.000 1.055 34 V CA -0.211 62.037 62.300 -0.087 0.000 1.023 34 V CB 1.481 33.248 31.823 -0.094 0.000 0.992 34 V HN 0.687 nan 8.190 nan 0.000 0.480 35 V N 5.611 125.489 119.914 -0.060 0.000 2.407 35 V HA 0.360 4.480 4.120 -0.000 0.000 0.291 35 V C -0.062 175.989 176.094 -0.072 0.000 1.018 35 V CA -0.634 61.612 62.300 -0.090 0.000 0.842 35 V CB 1.648 33.377 31.823 -0.157 0.000 0.996 35 V HN 0.587 nan 8.190 nan 0.000 0.426 36 V N 5.098 124.986 119.914 -0.044 0.000 2.732 36 V HA 0.388 4.508 4.120 -0.000 0.000 0.297 36 V C 0.075 176.133 176.094 -0.060 0.000 1.060 36 V CA -0.303 62.006 62.300 0.015 0.000 1.038 36 V CB 0.895 32.735 31.823 0.027 0.000 1.003 36 V HN 0.803 nan 8.190 nan 0.000 0.481 37 H N 3.114 122.331 119.070 0.246 0.000 2.731 37 H HA 0.377 4.933 4.556 -0.000 0.000 0.368 37 H C -0.305 175.131 175.328 0.180 0.000 1.168 37 H CA -0.562 55.660 56.048 0.289 0.000 1.181 37 H CB 2.442 32.361 29.762 0.261 0.000 1.743 37 H HN 0.823 nan 8.280 nan 0.000 0.547 38 D N -0.423 120.175 120.400 0.330 0.000 2.500 38 D HA 0.107 4.747 4.640 -0.000 0.000 0.218 38 D C 1.439 177.820 176.300 0.135 0.000 1.140 38 D CA 0.623 54.721 54.000 0.163 0.000 0.830 38 D CB 0.837 41.712 40.800 0.123 0.000 1.055 38 D HN 0.901 nan 8.370 nan 0.000 0.512 39 G N 0.604 109.496 108.800 0.152 0.000 2.317 39 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.227 39 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.227 39 G C 1.189 176.128 174.900 0.065 0.000 1.042 39 G CA 0.485 45.630 45.100 0.075 0.000 0.623 39 G HN 0.795 nan 8.290 nan 0.000 0.509 40 A N -0.151 122.732 122.820 0.105 0.000 1.909 40 A HA 0.560 4.880 4.320 -0.000 0.000 0.210 40 A C 1.362 179.006 177.584 0.099 0.000 1.273 40 A CA 2.033 54.123 52.037 0.087 0.000 0.654 40 A CB -0.394 18.660 19.000 0.090 0.000 0.945 40 A HN 0.906 nan 8.150 nan 0.000 0.471 41 T N 2.030 116.683 114.554 0.165 0.000 2.814 41 T HA 0.518 4.868 4.350 -0.000 0.000 0.297 41 T C 0.344 175.091 174.700 0.079 0.000 0.956 41 T CA 0.160 62.323 62.100 0.104 0.000 1.123 41 T CB 1.037 69.958 68.868 0.087 0.000 0.902 41 T HN 0.596 nan 8.240 nan 0.000 0.528 42 A N 2.500 125.343 122.820 0.039 0.000 2.425 42 A HA 0.559 4.879 4.320 -0.000 0.000 0.242 42 A C 1.714 179.323 177.584 0.042 0.000 1.077 42 A CA 0.110 52.187 52.037 0.067 0.000 0.781 42 A CB -0.770 18.258 19.000 0.046 0.000 1.020 42 A HN 1.623 nan 8.150 nan 0.000 0.494 43 G N 0.180 109.069 108.800 0.149 0.000 2.302 43 G HA2 0.077 4.037 3.960 -0.000 0.000 0.263 43 G HA3 0.077 4.037 3.960 -0.000 0.000 0.263 43 G C 1.887 176.805 174.900 0.030 0.000 0.995 43 G CA 1.117 46.282 45.100 0.109 0.000 0.622 43 G HN 3.034 nan 8.290 nan 0.000 0.538 44 G N -0.826 107.947 108.800 -0.044 0.000 2.552 44 G HA2 0.054 4.014 3.960 -0.000 0.000 0.265 44 G HA3 0.054 4.014 3.960 -0.000 0.000 0.265 44 G C -0.074 174.454 174.900 -0.620 0.000 1.234 44 G CA 0.299 45.249 45.100 -0.251 0.000 0.944 44 G HN 1.391 nan 8.290 nan 0.000 0.568 45 F N 1.265 121.107 119.950 -0.180 0.000 2.769 45 F HA 0.464 4.991 4.527 -0.000 0.000 0.358 45 F C -2.196 173.535 175.800 -0.116 0.000 1.285 45 F CA -1.302 56.633 58.000 -0.108 0.000 1.199 45 F CB 2.084 41.036 39.000 -0.079 0.000 1.558 45 F HN 0.156 nan 8.300 nan 0.000 0.583 46 P HA 0.056 nan 4.420 nan 0.000 0.265 46 P C -0.135 177.157 177.300 -0.013 0.000 1.193 46 P CA 0.336 63.400 63.100 -0.061 0.000 0.765 46 P CB 0.768 32.411 31.700 -0.095 0.000 0.823 47 L N 1.802 123.012 121.223 -0.023 0.000 2.439 47 L HA 0.549 4.889 4.340 -0.000 0.000 0.259 47 L C 0.827 177.687 176.870 -0.015 0.000 1.129 47 L CA -1.107 53.728 54.840 -0.009 0.000 0.803 47 L CB 0.670 42.721 42.059 -0.014 0.000 1.161 47 L HN 0.325 nan 8.230 nan 0.000 0.462 48 A N 1.953 124.769 122.820 -0.006 0.000 2.362 48 A HA 0.380 4.700 4.320 -0.000 0.000 0.276 48 A C 0.057 177.642 177.584 0.000 0.000 1.153 48 A CA -0.412 51.621 52.037 -0.008 0.000 0.813 48 A CB 0.152 19.146 19.000 -0.010 0.000 1.081 48 A HN 0.726 nan 8.150 nan 0.000 0.507 49 R N 0.710 121.210 120.500 -0.000 0.000 2.641 49 R HA 0.069 4.409 4.340 -0.000 0.000 0.269 49 R C 1.074 177.398 176.300 0.039 0.000 1.074 49 R CA -0.410 55.704 56.100 0.023 0.000 1.133 49 R CB 0.349 30.659 30.300 0.016 0.000 1.029 49 R HN 0.963 nan 8.270 nan 0.000 0.488 50 H N 2.088 121.157 119.070 -0.002 0.000 2.423 50 H HA -0.136 4.420 4.556 -0.000 0.000 0.297 50 H C 0.530 175.866 175.328 0.012 0.000 1.075 50 H CA 1.624 57.676 56.048 0.006 0.000 1.342 50 H CB 0.464 30.230 29.762 0.007 0.000 1.395 50 H HN 0.587 nan 8.280 nan 0.000 0.530 51 D N 0.920 121.369 120.400 0.082 0.000 2.172 51 D HA -0.168 4.472 4.640 -0.000 0.000 0.196 51 D C 2.242 178.521 176.300 -0.036 0.000 0.999 51 D CA 0.840 54.864 54.000 0.040 0.000 0.856 51 D CB -0.285 40.542 40.800 0.047 0.000 0.934 51 D HN 0.426 nan 8.370 nan 0.000 0.453 52 L N 0.341 121.532 121.223 -0.053 0.000 2.610 52 L HA -0.018 4.322 4.340 -0.000 0.000 0.232 52 L C 1.537 178.355 176.870 -0.086 0.000 1.149 52 L CA 0.210 55.019 54.840 -0.052 0.000 0.872 52 L CB 0.134 42.173 42.059 -0.033 0.000 0.992 52 L HN -0.018 nan 8.230 nan 0.000 0.447 53 V N -4.824 114.983 119.914 -0.179 0.000 3.176 53 V HA 0.197 4.317 4.120 -0.000 0.000 0.332 53 V C 0.742 176.706 176.094 -0.217 0.000 1.414 53 V CA -0.689 61.496 62.300 -0.193 0.000 1.133 53 V CB -0.349 31.345 31.823 -0.216 0.000 1.088 53 V HN 0.117 nan 8.190 nan 0.000 0.473 54 K N 1.967 122.265 120.400 -0.171 0.000 2.469 54 K HA 0.197 4.517 4.320 -0.000 0.000 0.274 54 K C 1.425 178.031 176.600 0.009 0.000 0.983 54 K CA 1.382 57.639 56.287 -0.049 0.000 0.974 54 K CB 0.314 32.826 32.500 0.020 0.000 0.913 54 K HN 0.852 nan 8.250 nan 0.000 0.493 55 T N -0.944 113.646 114.554 0.061 0.000 8.089 55 T HA -0.293 4.057 4.350 -0.000 0.000 0.315 55 T C 0.217 174.983 174.700 0.110 0.000 2.025 55 T CA 0.739 62.890 62.100 0.086 0.000 3.021 55 T CB -2.146 66.763 68.868 0.068 0.000 2.356 55 T HN 0.843 nan 8.240 nan 0.000 1.220 56 A N 0.666 123.539 122.820 0.087 0.000 2.587 56 A HA 0.514 4.834 4.320 -0.000 0.000 0.233 56 A C -0.122 177.596 177.584 0.222 0.000 1.049 56 A CA 0.684 52.787 52.037 0.110 0.000 0.754 56 A CB -0.144 18.883 19.000 0.045 0.000 0.977 56 A HN 1.488 nan 8.150 nan 0.000 0.509 57 F N 2.256 122.227 119.950 0.035 0.000 2.787 57 F HA 0.573 5.100 4.527 -0.000 0.000 0.340 57 F C -1.086 174.733 175.800 0.031 0.000 1.232 57 F CA -0.674 57.351 58.000 0.042 0.000 1.051 57 F CB 1.212 40.241 39.000 0.049 0.000 1.330 57 F HN 0.406 nan 8.300 nan 0.000 0.522 58 I N 6.548 126.859 120.570 -0.431 0.000 2.411 58 I HA 0.365 4.535 4.170 -0.000 0.000 0.284 58 I C -0.674 175.205 176.117 -0.397 0.000 1.012 58 I CA -0.639 60.484 61.300 -0.295 0.000 1.119 58 I CB 1.714 39.634 38.000 -0.133 0.000 1.261 58 I HN 0.430 nan 8.210 nan 0.000 0.448 59 K N 3.616 123.824 120.400 -0.319 0.000 2.110 59 K HA 0.593 4.913 4.320 -0.000 0.000 0.263 59 K C 0.837 177.355 176.600 -0.137 0.000 0.975 59 K CA -0.471 55.663 56.287 -0.255 0.000 0.895 59 K CB 2.149 34.529 32.500 -0.199 0.000 1.060 59 K HN 0.689 nan 8.250 nan 0.000 0.448 60 A N 1.469 124.218 122.820 -0.117 0.000 1.898 60 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 60 A C 0.541 178.093 177.584 -0.054 0.000 1.181 60 A CA 1.544 53.537 52.037 -0.072 0.000 0.620 60 A CB -0.120 18.842 19.000 -0.062 0.000 0.819 60 A HN 0.743 nan 8.150 nan 0.000 0.442 61 D N -1.037 119.326 120.400 -0.062 0.000 2.462 61 D HA 0.288 4.928 4.640 -0.000 0.000 0.245 61 D C 0.518 176.801 176.300 -0.028 0.000 1.122 61 D CA -0.503 53.474 54.000 -0.038 0.000 0.864 61 D CB 0.790 41.565 40.800 -0.042 0.000 1.098 61 D HN -0.010 nan 8.370 nan 0.000 0.541 62 K N 1.375 121.781 120.400 0.010 0.000 2.439 62 K HA -0.032 4.288 4.320 -0.000 0.000 0.197 62 K C 1.258 177.936 176.600 0.129 0.000 1.041 62 K CA 0.410 56.732 56.287 0.057 0.000 0.970 62 K CB 0.051 32.588 32.500 0.063 0.000 0.773 62 K HN 0.424 nan 8.250 nan 0.000 0.479 63 S N -0.293 115.474 115.700 0.111 0.000 2.597 63 S HA 0.376 4.846 4.470 -0.000 0.000 0.224 63 S C 0.387 175.126 174.600 0.231 0.000 0.955 63 S CA -0.418 57.903 58.200 0.202 0.000 0.933 63 S CB 0.158 63.441 63.200 0.137 0.000 0.788 63 S HN 0.177 nan 8.310 nan 0.000 0.488 64 A N 0.209 123.009 122.820 -0.033 0.000 2.572 64 A HA 0.731 5.051 4.320 -0.000 0.000 0.295 64 A C -0.365 176.703 177.584 -0.861 0.000 1.072 64 A CA -0.651 51.125 52.037 -0.436 0.000 0.691 64 A CB 1.179 20.054 19.000 -0.208 0.000 1.291 64 A HN 0.475 nan 8.150 nan 0.000 0.404 65 V N 1.169 120.314 119.914 -1.281 0.000 3.139 65 V HA 0.335 4.455 4.120 -0.000 0.000 0.307 65 V C 1.532 177.329 176.094 -0.495 0.000 1.095 65 V CA 1.064 62.880 62.300 -0.807 0.000 1.160 65 V CB 1.410 33.004 31.823 -0.382 0.000 1.003 65 V HN 1.610 nan 8.190 nan 0.000 0.489 66 A N 4.818 127.261 122.820 -0.629 0.000 2.167 66 A HA 0.243 4.563 4.320 -0.000 0.000 0.214 66 A C 0.456 177.572 177.584 -0.779 0.000 1.151 66 A CA 0.603 52.189 52.037 -0.751 0.000 0.735 66 A CB -0.366 18.139 19.000 -0.826 0.000 0.802 66 A HN 0.651 nan 8.150 nan 0.000 0.467 67 F N -1.710 118.178 119.950 -0.105 0.000 2.613 67 F HA 0.653 5.180 4.527 -0.000 0.000 0.342 67 F C 0.316 176.040 175.800 -0.126 0.000 1.066 67 F CA -0.998 56.926 58.000 -0.127 0.000 1.002 67 F CB 1.213 40.137 39.000 -0.127 0.000 1.319 67 F HN -0.302 nan 8.300 nan 0.000 0.495 68 T N 0.559 115.155 114.554 0.069 0.000 2.991 68 T HA 0.318 4.668 4.350 -0.000 0.000 0.303 68 T C -0.692 173.971 174.700 -0.061 0.000 1.015 68 T CA -0.773 61.316 62.100 -0.020 0.000 1.007 68 T CB 1.651 70.494 68.868 -0.042 0.000 1.034 68 T HN 0.492 nan 8.240 nan 0.000 0.446 69 R N 1.858 122.306 120.500 -0.087 0.000 2.401 69 R HA 0.269 4.609 4.340 -0.000 0.000 0.299 69 R C 1.103 177.345 176.300 -0.096 0.000 1.064 69 R CA 0.238 56.265 56.100 -0.122 0.000 1.000 69 R CB 0.346 30.572 30.300 -0.123 0.000 0.973 69 R HN 0.850 nan 8.270 nan 0.000 0.438 70 T N 0.052 114.548 114.554 -0.097 0.000 2.990 70 T HA 0.330 4.680 4.350 -0.000 0.000 0.250 70 T C 0.750 175.415 174.700 -0.060 0.000 1.041 70 T CA 0.155 62.213 62.100 -0.071 0.000 1.010 70 T CB 0.853 69.681 68.868 -0.067 0.000 1.003 70 T HN 0.633 nan 8.240 nan 0.000 0.499 71 G N 0.513 109.275 108.800 -0.063 0.000 2.428 71 G HA2 0.344 4.304 3.960 -0.000 0.000 0.304 71 G HA3 0.344 4.304 3.960 -0.000 0.000 0.304 71 G C -0.561 174.323 174.900 -0.026 0.000 1.303 71 G CA -0.616 44.460 45.100 -0.040 0.000 0.825 71 G HN -0.108 nan 8.290 nan 0.000 0.484 72 N N -0.174 118.530 118.700 0.006 0.000 2.192 72 N HA -0.012 4.728 4.740 -0.000 0.000 0.188 72 N C 1.522 177.108 175.510 0.126 0.000 1.013 72 N CA 1.844 54.928 53.050 0.057 0.000 0.863 72 N CB 0.040 38.567 38.487 0.066 0.000 0.990 72 N HN 0.826 nan 8.380 nan 0.000 0.430 73 A N -0.949 121.903 122.820 0.055 0.000 2.605 73 A HA 0.309 4.629 4.320 -0.000 0.000 0.292 73 A C 0.003 177.532 177.584 -0.092 0.000 1.055 73 A CA -0.239 51.804 52.037 0.010 0.000 0.969 73 A CB -0.035 18.964 19.000 -0.002 0.000 1.236 73 A HN 0.184 nan 8.150 nan 0.000 0.534 74 T N -2.511 111.979 114.554 -0.107 0.000 2.912 74 T HA 0.823 5.173 4.350 -0.000 0.000 0.299 74 T C -0.639 173.955 174.700 -0.175 0.000 1.052 74 T CA -0.078 61.942 62.100 -0.133 0.000 0.996 74 T CB 1.773 70.590 68.868 -0.086 0.000 1.070 74 T HN 1.379 nan 8.240 nan 0.000 0.465 75 A N 1.696 124.396 122.820 -0.200 0.000 2.594 75 A HA 0.844 5.164 4.320 -0.000 0.000 0.295 75 A C -0.523 176.974 177.584 -0.144 0.000 1.071 75 A CA -0.935 50.981 52.037 -0.202 0.000 0.685 75 A CB 1.701 20.496 19.000 -0.341 0.000 1.285 75 A HN 0.916 nan 8.150 nan 0.000 0.405 76 S N 0.408 116.052 115.700 -0.093 0.000 2.578 76 S HA 0.634 5.103 4.470 -0.000 0.000 0.301 76 S C -0.259 174.330 174.600 -0.018 0.000 1.091 76 S CA -0.430 57.730 58.200 -0.067 0.000 1.032 76 S CB 1.504 64.673 63.200 -0.053 0.000 1.064 76 S HN 0.763 nan 8.310 nan 0.000 0.508 77 I N 1.940 122.467 120.570 -0.071 0.000 2.474 77 I HA 0.254 4.424 4.170 -0.000 0.000 0.287 77 I C -0.134 175.897 176.117 -0.144 0.000 1.048 77 I CA -0.498 60.751 61.300 -0.085 0.000 1.383 77 I CB 0.552 38.335 38.000 -0.361 0.000 1.412 77 I HN 0.510 nan 8.210 nan 0.000 0.531 78 K N 5.942 126.258 120.400 -0.140 0.000 2.326 78 K HA 0.364 4.684 4.320 -0.000 0.000 0.275 78 K C -0.061 176.496 176.600 -0.072 0.000 1.018 78 K CA -0.441 55.782 56.287 -0.108 0.000 0.962 78 K CB 0.868 33.289 32.500 -0.132 0.000 0.953 78 K HN 0.717 nan 8.250 nan 0.000 0.475 79 A N 1.610 124.414 122.820 -0.026 0.000 2.540 79 A HA 0.368 4.688 4.320 -0.000 0.000 0.239 79 A C 1.220 178.800 177.584 -0.007 0.000 1.061 79 A CA 0.854 52.901 52.037 0.016 0.000 0.758 79 A CB -0.469 18.539 19.000 0.013 0.000 0.991 79 A HN 0.942 nan 8.150 nan 0.000 0.502 80 G N 1.557 110.368 108.800 0.018 0.000 2.195 80 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.224 80 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.224 80 G C 0.414 175.290 174.900 -0.039 0.000 0.990 80 G CA 0.254 45.345 45.100 -0.015 0.000 0.639 80 G HN 1.227 nan 8.290 nan 0.000 0.514 81 T N 1.592 116.131 114.554 -0.024 0.000 2.888 81 T HA 0.531 4.881 4.350 -0.000 0.000 0.301 81 T C 0.404 175.109 174.700 0.009 0.000 1.001 81 T CA 0.543 62.591 62.100 -0.087 0.000 1.147 81 T CB 1.239 70.045 68.868 -0.103 0.000 0.931 81 T HN 0.357 nan 8.240 nan 0.000 0.541 82 I N 3.243 123.744 120.570 -0.115 0.000 2.436 82 I HA 0.436 4.606 4.170 -0.000 0.000 0.289 82 I C -0.672 175.417 176.117 -0.047 0.000 1.010 82 I CA -1.004 60.270 61.300 -0.044 0.000 1.098 82 I CB 1.939 39.908 38.000 -0.052 0.000 1.266 82 I HN 0.283 nan 8.210 nan 0.000 0.434 83 V N 5.153 125.119 119.914 0.088 0.000 2.483 83 V HA 0.313 4.433 4.120 -0.000 0.000 0.297 83 V C 0.062 176.257 176.094 0.169 0.000 1.027 83 V CA -0.758 61.660 62.300 0.197 0.000 0.855 83 V CB 1.832 33.848 31.823 0.321 0.000 0.995 83 V HN 0.644 nan 8.190 nan 0.000 0.424 84 E N 3.125 123.429 120.200 0.174 0.000 2.338 84 E HA 0.449 4.799 4.350 -0.000 0.000 0.272 84 E C -1.269 175.435 176.600 0.174 0.000 1.029 84 E CA 0.127 56.628 56.400 0.167 0.000 0.872 84 E CB 1.758 31.542 29.700 0.140 0.000 1.015 84 E HN 0.572 nan 8.360 nan 0.000 0.417 85 V N 5.497 125.507 119.914 0.159 0.000 2.789 85 V HA 0.186 4.306 4.120 -0.000 0.000 0.300 85 V C -0.494 175.669 176.094 0.114 0.000 1.184 85 V CA -0.420 61.963 62.300 0.138 0.000 0.930 85 V CB 1.537 33.441 31.823 0.134 0.000 1.041 85 V HN 0.924 nan 8.190 nan 0.000 0.430 86 N N 4.536 123.301 118.700 0.108 0.000 2.716 86 N HA -0.156 4.584 4.740 -0.000 0.000 0.250 86 N C 1.066 176.603 175.510 0.044 0.000 1.033 86 N CA 2.105 55.202 53.050 0.079 0.000 0.727 86 N CB -1.050 37.479 38.487 0.070 0.000 0.950 86 N HN 2.307 nan 8.380 nan 0.000 0.541 87 G N -1.709 107.131 108.800 0.065 0.000 2.234 87 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.260 87 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.260 87 G C 0.245 174.986 174.900 -0.264 0.000 0.987 87 G CA 0.921 45.944 45.100 -0.128 0.000 0.625 87 G HN 0.728 nan 8.290 nan 0.000 0.532 88 K N -0.378 119.998 120.400 -0.040 0.000 2.210 88 K HA 0.806 5.126 4.320 -0.000 0.000 0.236 88 K C -0.674 175.970 176.600 0.074 0.000 1.016 88 K CA -0.938 55.339 56.287 -0.016 0.000 0.913 88 K CB 1.100 33.598 32.500 -0.005 0.000 1.141 88 K HN 0.191 nan 8.250 nan 0.000 0.462 89 L N 2.666 123.918 121.223 0.049 0.000 2.342 89 L HA 0.389 4.729 4.340 -0.000 0.000 0.276 89 L C -1.437 175.434 176.870 0.002 0.000 0.997 89 L CA -0.820 54.054 54.840 0.057 0.000 0.838 89 L CB 1.491 43.582 42.059 0.054 0.000 1.224 89 L HN 0.292 nan 8.230 nan 0.000 0.416 90 V N 4.762 124.679 119.914 0.006 0.000 2.532 90 V HA 0.534 4.654 4.120 -0.000 0.000 0.295 90 V C -0.348 175.666 176.094 -0.133 0.000 1.041 90 V CA -0.374 61.871 62.300 -0.093 0.000 0.926 90 V CB 1.677 33.472 31.823 -0.046 0.000 0.992 90 V HN 0.861 nan 8.190 nan 0.000 0.457 91 Q N 3.168 122.753 119.800 -0.359 0.000 2.353 91 Q HA 0.541 4.881 4.340 -0.000 0.000 0.275 91 Q C -2.340 173.380 176.000 -0.466 0.000 1.029 91 Q CA -0.576 55.084 55.803 -0.239 0.000 0.848 91 Q CB 2.071 30.744 28.738 -0.109 0.000 1.390 91 Q HN 0.577 nan 8.270 nan 0.000 0.401 92 F N 2.175 122.114 119.950 -0.017 0.000 2.403 92 F HA 0.293 4.820 4.527 -0.000 0.000 0.355 92 F C 1.150 176.936 175.800 -0.023 0.000 1.119 92 F CA -0.592 57.400 58.000 -0.013 0.000 1.007 92 F CB 2.139 41.135 39.000 -0.006 0.000 1.194 92 F HN 0.749 nan 8.300 nan 0.000 0.443 93 T N -0.525 114.083 114.554 0.091 0.000 3.081 93 T HA 0.578 4.928 4.350 -0.000 0.000 0.255 93 T C 0.484 175.217 174.700 0.055 0.000 1.113 93 T CA 0.372 62.501 62.100 0.049 0.000 1.082 93 T CB 0.139 69.014 68.868 0.011 0.000 0.939 93 T HN 0.556 nan 8.240 nan 0.000 0.506 94 A N 0.581 123.452 122.820 0.086 0.000 2.587 94 A HA 0.562 4.882 4.320 -0.000 0.000 0.293 94 A C -1.481 176.148 177.584 0.075 0.000 1.087 94 A CA -0.923 51.150 52.037 0.060 0.000 0.692 94 A CB 0.878 19.902 19.000 0.040 0.000 1.291 94 A HN 0.120 nan 8.150 nan 0.000 0.407 95 D N 2.221 122.641 120.400 0.033 0.000 2.455 95 D HA 0.214 4.854 4.640 -0.000 0.000 0.265 95 D C -0.188 176.124 176.300 0.021 0.000 1.284 95 D CA 1.345 55.350 54.000 0.009 0.000 0.944 95 D CB 0.213 41.007 40.800 -0.011 0.000 1.121 95 D HN 0.350 nan 8.370 nan 0.000 0.525 96 T N 1.842 116.405 114.554 0.015 0.000 2.758 96 T HA 0.506 4.856 4.350 -0.000 0.000 0.285 96 T C 0.366 175.050 174.700 -0.027 0.000 0.981 96 T CA -0.744 61.381 62.100 0.041 0.000 0.965 96 T CB 1.391 70.373 68.868 0.190 0.000 0.927 96 T HN 0.343 nan 8.240 nan 0.000 0.448 97 A N 4.281 127.094 122.820 -0.012 0.000 2.546 97 A HA 0.346 4.666 4.320 -0.000 0.000 0.243 97 A C 0.329 177.883 177.584 -0.049 0.000 1.063 97 A CA -0.138 51.875 52.037 -0.040 0.000 0.757 97 A CB -0.487 18.496 19.000 -0.029 0.000 0.991 97 A HN 0.867 nan 8.150 nan 0.000 0.503 98 I N 2.030 122.547 120.570 -0.089 0.000 2.441 98 I HA 0.099 4.269 4.170 -0.000 0.000 0.287 98 I C 0.729 176.800 176.117 -0.076 0.000 1.049 98 I CA 0.161 61.403 61.300 -0.097 0.000 1.381 98 I CB 1.068 38.970 38.000 -0.163 0.000 1.409 98 I HN 0.570 nan 8.210 nan 0.000 0.523 99 T N 7.627 122.153 114.554 -0.046 0.000 2.769 99 T HA 0.218 4.567 4.350 -0.000 0.000 0.293 99 T C 0.236 174.898 174.700 -0.063 0.000 0.931 99 T CA -0.340 61.736 62.100 -0.040 0.000 1.139 99 T CB 0.039 68.902 68.868 -0.009 0.000 0.881 99 T HN 0.252 nan 8.240 nan 0.000 0.532 100 M N 5.734 125.282 119.600 -0.086 0.000 2.249 100 M HA 0.366 4.846 4.480 -0.000 0.000 0.351 100 M C -1.638 174.579 176.300 -0.138 0.000 1.180 100 M CA -3.002 52.220 55.300 -0.131 0.000 1.127 100 M CB 0.383 32.889 32.600 -0.158 0.000 1.546 100 M HN 0.387 nan 8.290 nan 0.000 0.461 101 P HA 0.441 nan 4.420 nan 0.000 0.338 101 P C -1.148 176.030 177.300 -0.203 0.000 1.308 101 P CA -0.639 62.364 63.100 -0.161 0.000 0.753 101 P CB 0.225 31.842 31.700 -0.138 0.000 1.579 102 A N 0.183 122.919 122.820 -0.139 0.000 2.396 102 A HA 0.392 4.712 4.320 -0.000 0.000 0.279 102 A C 0.199 177.672 177.584 -0.186 0.000 1.165 102 A CA -0.362 51.602 52.037 -0.121 0.000 0.824 102 A CB -1.155 17.823 19.000 -0.036 0.000 1.100 102 A HN 0.383 nan 8.150 nan 0.000 0.516 103 L N 3.596 124.637 121.223 -0.304 0.000 2.260 103 L HA 0.343 4.683 4.340 -0.000 0.000 0.289 103 L C 0.001 176.788 176.870 -0.139 0.000 1.057 103 L CA -0.202 54.339 54.840 -0.499 0.000 0.811 103 L CB 1.101 42.446 42.059 -1.189 0.000 1.184 103 L HN 0.674 nan 8.230 nan 0.000 0.429 104 T N 1.730 116.393 114.554 0.182 0.000 2.824 104 T HA 0.534 4.884 4.350 -0.000 0.000 0.280 104 T C 0.342 175.284 174.700 0.403 0.000 0.995 104 T CA -0.623 61.638 62.100 0.270 0.000 1.009 104 T CB 1.829 70.800 68.868 0.172 0.000 0.955 104 T HN 0.651 nan 8.240 nan 0.000 0.452 105 A N 1.719 124.687 122.820 0.247 0.000 2.540 105 A HA 0.504 4.824 4.320 -0.000 0.000 0.239 105 A C 1.469 178.844 177.584 -0.347 0.000 1.061 105 A CA 0.361 52.355 52.037 -0.071 0.000 0.758 105 A CB -0.959 17.939 19.000 -0.170 0.000 0.991 105 A HN 1.906 nan 8.150 nan 0.000 0.502 106 G N 2.339 110.841 108.800 -0.497 0.000 2.256 106 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.272 106 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.272 106 G C 0.105 174.913 174.900 -0.154 0.000 1.076 106 G CA 0.405 45.199 45.100 -0.509 0.000 0.882 106 G HN 1.483 nan 8.290 nan 0.000 0.497 107 T N 0.086 114.492 114.554 -0.248 0.000 2.893 107 T HA 0.542 4.892 4.350 -0.000 0.000 0.293 107 T C -0.885 173.559 174.700 -0.427 0.000 1.027 107 T CA -0.834 61.116 62.100 -0.250 0.000 0.988 107 T CB 2.255 70.952 68.868 -0.285 0.000 1.043 107 T HN 0.140 nan 8.240 nan 0.000 0.461 108 D N 1.420 121.654 120.400 -0.278 0.000 2.210 108 D HA 0.363 5.003 4.640 -0.000 0.000 0.249 108 D C -0.820 175.252 176.300 -0.380 0.000 1.078 108 D CA 0.058 53.988 54.000 -0.118 0.000 0.875 108 D CB 1.086 41.971 40.800 0.142 0.000 1.175 108 D HN 0.412 nan 8.370 nan 0.000 0.440 109 Y N 0.040 120.248 120.300 -0.153 0.000 2.468 109 Y HA 0.515 5.065 4.550 -0.000 0.000 0.342 109 Y C 0.312 175.892 175.900 -0.534 0.000 1.021 109 Y CA -1.127 56.713 58.100 -0.433 0.000 1.079 109 Y CB 1.813 39.733 38.460 -0.900 0.000 1.226 109 Y HN 0.327 nan 8.280 nan 0.000 0.460 110 A N 3.703 126.155 122.820 -0.614 0.000 2.303 110 A HA 0.703 5.023 4.320 -0.000 0.000 0.320 110 A C -0.779 176.467 177.584 -0.563 0.000 1.192 110 A CA -0.652 50.879 52.037 -0.842 0.000 0.821 110 A CB 0.115 18.243 19.000 -1.453 0.000 1.188 110 A HN 0.759 nan 8.150 nan 0.000 0.492 111 I N 2.545 122.761 120.570 -0.590 0.000 2.371 111 I HA 0.270 4.440 4.170 -0.000 0.000 0.290 111 I C -0.850 174.969 176.117 -0.496 0.000 1.028 111 I CA -0.043 60.986 61.300 -0.450 0.000 1.345 111 I CB 0.584 38.206 38.000 -0.631 0.000 1.407 111 I HN 0.626 nan 8.210 nan 0.000 0.501 112 Y N 4.654 124.841 120.300 -0.188 0.000 2.468 112 Y HA 0.581 5.131 4.550 -0.000 0.000 0.342 112 Y C -0.092 175.764 175.900 -0.074 0.000 1.021 112 Y CA -0.877 57.140 58.100 -0.139 0.000 1.079 112 Y CB 1.977 40.319 38.460 -0.196 0.000 1.226 112 Y HN 0.139 nan 8.280 nan 0.000 0.460 113 V N 2.559 122.569 119.914 0.160 0.000 2.495 113 V HA 0.454 4.574 4.120 -0.000 0.000 0.298 113 V C -0.769 175.398 176.094 0.122 0.000 1.031 113 V CA -0.798 61.611 62.300 0.182 0.000 0.871 113 V CB 1.238 33.231 31.823 0.283 0.000 0.988 113 V HN 0.908 nan 8.190 nan 0.000 0.432 114 C N 2.768 122.110 119.300 0.069 0.000 2.529 114 C HA 0.410 4.870 4.460 -0.000 0.000 0.329 114 C C 1.433 176.481 174.990 0.096 0.000 1.194 114 C CA -0.754 58.280 59.018 0.027 0.000 1.779 114 C CB 1.502 29.158 27.740 -0.140 0.000 2.322 114 C HN 0.993 nan 8.230 nan 0.000 0.500 115 D N 0.816 121.284 120.400 0.113 0.000 2.265 115 D HA -0.190 4.450 4.640 -0.000 0.000 0.208 115 D C 0.871 177.216 176.300 0.076 0.000 0.977 115 D CA 1.443 55.496 54.000 0.088 0.000 0.871 115 D CB -0.510 40.338 40.800 0.079 0.000 0.925 115 D HN 0.767 nan 8.370 nan 0.000 0.485 116 D N -1.047 119.422 120.400 0.116 0.000 2.363 116 D HA 0.133 4.773 4.640 -0.000 0.000 0.226 116 D C 1.716 178.051 176.300 0.060 0.000 1.020 116 D CA 0.552 54.606 54.000 0.090 0.000 0.892 116 D CB -0.402 40.474 40.800 0.127 0.000 0.900 116 D HN 0.341 nan 8.370 nan 0.000 0.531 117 G N -0.183 108.644 108.800 0.046 0.000 2.159 117 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.256 117 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.256 117 G C 0.390 175.322 174.900 0.054 0.000 0.977 117 G CA 0.518 45.609 45.100 -0.014 0.000 0.652 117 G HN 0.820 nan 8.290 nan 0.000 0.531 118 T N -2.406 112.221 114.554 0.120 0.000 2.902 118 T HA 0.676 5.026 4.350 -0.000 0.000 0.283 118 T C -0.137 174.670 174.700 0.177 0.000 1.009 118 T CA -0.285 61.909 62.100 0.158 0.000 1.051 118 T CB 2.782 71.726 68.868 0.126 0.000 0.999 118 T HN 1.232 nan 8.240 nan 0.000 0.474 119 V N 4.698 124.727 119.914 0.192 0.000 2.357 119 V HA 0.704 4.824 4.120 -0.000 0.000 0.284 119 V C -0.479 175.624 176.094 0.016 0.000 1.018 119 V CA -0.757 61.607 62.300 0.106 0.000 0.841 119 V CB 0.581 32.418 31.823 0.023 0.000 0.991 119 V HN 1.125 nan 8.190 nan 0.000 0.437 120 R N 5.938 126.433 120.500 -0.008 0.000 2.771 120 R HA 0.869 5.209 4.340 -0.000 0.000 0.274 120 R C -0.833 175.466 176.300 -0.003 0.000 0.987 120 R CA -0.431 55.655 56.100 -0.023 0.000 0.908 120 R CB 1.907 32.188 30.300 -0.031 0.000 1.213 120 R HN 0.685 nan 8.270 nan 0.000 0.468 121 A N 1.048 123.855 122.820 -0.022 0.000 2.279 121 A HA 0.581 4.901 4.320 -0.000 0.000 0.303 121 A C -0.675 176.910 177.584 0.003 0.000 1.108 121 A CA -0.310 51.723 52.037 -0.007 0.000 0.830 121 A CB 0.709 19.726 19.000 0.029 0.000 1.106 121 A HN 0.845 nan 8.150 nan 0.000 0.493 122 D N -0.689 119.746 120.400 0.058 0.000 2.745 122 D HA 0.136 4.776 4.640 -0.000 0.000 0.221 122 D C 0.655 177.094 176.300 0.231 0.000 1.237 122 D CA 0.388 54.460 54.000 0.121 0.000 0.781 122 D CB 1.806 42.648 40.800 0.071 0.000 1.575 122 D HN 0.485 nan 8.370 nan 0.000 0.482 123 S N 2.373 118.269 115.700 0.326 0.000 2.515 123 S HA -0.065 4.405 4.470 -0.000 0.000 0.231 123 S C 0.734 175.461 174.600 0.212 0.000 0.987 123 S CA 0.203 58.539 58.200 0.228 0.000 0.936 123 S CB -0.047 63.265 63.200 0.187 0.000 0.766 123 S HN 0.432 nan 8.310 nan 0.000 0.528 124 N N 0.354 119.156 118.700 0.170 0.000 2.472 124 N HA 0.171 4.911 4.740 -0.000 0.000 0.277 124 N C -0.881 174.767 175.510 0.230 0.000 1.081 124 N CA -0.300 52.869 53.050 0.199 0.000 0.973 124 N CB 0.512 39.067 38.487 0.113 0.000 1.105 124 N HN 0.184 nan 8.380 nan 0.000 0.470 125 F N 1.520 121.566 119.950 0.160 0.000 2.692 125 F HA 0.196 4.723 4.527 -0.000 0.000 0.303 125 F C 1.904 177.840 175.800 0.227 0.000 1.114 125 F CA -0.036 58.080 58.000 0.193 0.000 1.361 125 F CB 0.441 39.511 39.000 0.117 0.000 1.063 125 F HN 0.453 nan 8.300 nan 0.000 0.550 126 S N -0.631 115.253 115.700 0.307 0.000 2.566 126 S HA 0.627 5.097 4.470 -0.000 0.000 0.234 126 S C 0.498 175.212 174.600 0.190 0.000 1.075 126 S CA 0.407 58.743 58.200 0.228 0.000 0.926 126 S CB 0.398 63.685 63.200 0.145 0.000 0.811 126 S HN 0.120 nan 8.310 nan 0.000 0.518 127 A N 1.525 124.364 122.820 0.032 0.000 2.594 127 A HA 0.652 4.971 4.320 -0.000 0.000 0.296 127 A C -3.200 174.120 177.584 -0.441 0.000 1.056 127 A CA -1.275 50.572 52.037 -0.318 0.000 0.693 127 A CB 0.706 19.637 19.000 -0.114 0.000 1.278 127 A HN 0.059 nan 8.150 nan 0.000 0.408 128 P HA 0.369 nan 4.420 nan 0.000 0.276 128 P C -0.080 177.179 177.300 -0.068 0.000 1.252 128 P CA 0.095 62.968 63.100 -0.379 0.000 0.802 128 P CB 0.294 31.701 31.700 -0.489 0.000 1.035 129 T N -0.557 114.001 114.554 0.007 0.000 2.902 129 T HA 0.370 4.720 4.350 -0.000 0.000 0.301 129 T C 1.307 176.066 174.700 0.098 0.000 1.012 129 T CA 0.731 62.857 62.100 0.043 0.000 1.151 129 T CB -0.539 68.346 68.868 0.027 0.000 0.946 129 T HN 0.860 nan 8.240 nan 0.000 0.542 130 G N 1.526 110.339 108.800 0.021 0.000 2.141 130 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.242 130 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.242 130 G C -0.265 174.441 174.900 -0.322 0.000 0.982 130 G CA -0.263 44.762 45.100 -0.125 0.000 0.662 130 G HN 0.774 nan 8.290 nan 0.000 0.527 131 Y N -0.058 120.193 120.300 -0.081 0.000 2.534 131 Y HA 0.600 5.150 4.550 -0.000 0.000 0.345 131 Y C 0.819 176.672 175.900 -0.078 0.000 1.031 131 Y CA -0.337 57.713 58.100 -0.082 0.000 1.022 131 Y CB 1.721 40.108 38.460 -0.123 0.000 1.292 131 Y HN 0.305 nan 8.280 nan 0.000 0.459 132 T N -2.481 112.139 114.554 0.111 0.000 2.847 132 T HA 0.179 4.529 4.350 -0.000 0.000 0.279 132 T C 1.066 175.808 174.700 0.070 0.000 0.984 132 T CA -0.175 61.966 62.100 0.067 0.000 0.988 132 T CB 1.249 70.146 68.868 0.049 0.000 1.040 132 T HN 0.712 nan 8.240 nan 0.000 0.528 133 S N -0.619 115.116 115.700 0.059 0.000 2.603 133 S HA -0.041 4.429 4.470 -0.000 0.000 0.229 133 S C 1.456 176.109 174.600 0.089 0.000 0.972 133 S CA 0.484 58.732 58.200 0.079 0.000 0.935 133 S CB -1.060 62.197 63.200 0.094 0.000 0.769 133 S HN 0.775 nan 8.310 nan 0.000 0.536 134 T N 2.347 116.949 114.554 0.080 0.000 2.939 134 T HA -0.024 4.326 4.350 -0.000 0.000 0.254 134 T C 2.165 176.922 174.700 0.094 0.000 1.041 134 T CA 1.547 63.694 62.100 0.079 0.000 1.142 134 T CB -0.683 68.222 68.868 0.063 0.000 0.874 134 T HN 0.800 nan 8.240 nan 0.000 0.452 135 T N 0.091 114.713 114.554 0.113 0.000 3.067 135 T HA 0.483 4.833 4.350 -0.000 0.000 0.261 135 T C 0.681 175.471 174.700 0.151 0.000 1.110 135 T CA 0.205 62.398 62.100 0.156 0.000 1.113 135 T CB -0.077 68.918 68.868 0.211 0.000 0.917 135 T HN 0.353 nan 8.240 nan 0.000 0.499 136 A N 1.064 123.938 122.820 0.091 0.000 2.365 136 A HA 0.773 5.093 4.320 -0.000 0.000 0.318 136 A C -0.338 177.341 177.584 0.158 0.000 1.091 136 A CA -1.156 50.886 52.037 0.008 0.000 0.763 136 A CB 1.334 20.161 19.000 -0.288 0.000 1.248 136 A HN 0.411 nan 8.150 nan 0.000 0.442 137 R N 2.037 122.670 120.500 0.221 0.000 2.393 137 R HA 0.394 4.734 4.340 -0.000 0.000 0.315 137 R C -0.654 175.729 176.300 0.140 0.000 0.952 137 R CA -0.545 55.676 56.100 0.202 0.000 0.842 137 R CB 1.000 31.381 30.300 0.135 0.000 1.163 137 R HN 0.726 nan 8.270 nan 0.000 0.450 138 K N 3.612 124.005 120.400 -0.012 0.000 2.412 138 K HA 0.042 4.362 4.320 -0.000 0.000 0.284 138 K C 0.745 177.185 176.600 -0.267 0.000 1.046 138 K CA -0.020 56.003 56.287 -0.440 0.000 0.999 138 K CB 0.797 33.100 32.500 -0.328 0.000 0.941 138 K HN 0.584 nan 8.250 nan 0.000 0.474 139 V N 0.867 120.584 119.914 -0.329 0.000 3.484 139 V HA 0.435 4.555 4.120 -0.000 0.000 0.252 139 V C 0.684 176.562 176.094 -0.360 0.000 1.282 139 V CA 0.671 62.795 62.300 -0.293 0.000 1.104 139 V CB 0.295 32.072 31.823 -0.076 0.000 0.868 139 V HN 0.763 nan 8.190 nan 0.000 0.457 140 G N -1.136 107.341 108.800 -0.538 0.000 2.871 140 G HA2 0.756 4.716 3.960 -0.000 0.000 0.282 140 G HA3 0.756 4.716 3.960 -0.000 0.000 0.282 140 G C -0.365 173.684 174.900 -1.418 0.000 1.212 140 G CA -0.116 44.418 45.100 -0.943 0.000 0.812 140 G HN 1.325 nan 8.290 nan 0.000 0.547 141 G N -1.888 106.207 108.800 -1.176 0.000 2.321 141 G HA2 0.681 4.641 3.960 -0.000 0.000 0.298 141 G HA3 0.681 4.641 3.960 -0.000 0.000 0.298 141 G C -1.276 173.649 174.900 0.043 0.000 1.385 141 G CA 0.213 45.002 45.100 -0.519 0.000 0.856 141 G HN 1.915 nan 8.290 nan 0.000 0.584 142 F N -2.163 117.929 119.950 0.236 0.000 2.817 142 F HA 0.817 5.344 4.527 -0.000 0.000 0.317 142 F C -1.287 174.794 175.800 0.468 0.000 1.168 142 F CA -1.420 56.797 58.000 0.362 0.000 0.911 142 F CB 1.456 40.576 39.000 0.201 0.000 1.337 142 F HN 0.750 nan 8.300 nan 0.000 0.464 143 H N 0.442 119.838 119.070 0.543 0.000 2.511 143 H HA 0.382 4.938 4.556 -0.000 0.000 0.328 143 H C -1.794 173.866 175.328 0.553 0.000 1.044 143 H CA -0.840 55.452 56.048 0.407 0.000 1.212 143 H CB 1.015 30.973 29.762 0.327 0.000 1.428 143 H HN 0.679 nan 8.280 nan 0.000 0.483 144 Y N 4.683 124.956 120.300 -0.044 0.000 2.556 144 Y HA 0.425 4.975 4.550 -0.000 0.000 0.352 144 Y C -0.276 175.492 175.900 -0.221 0.000 1.006 144 Y CA -0.626 57.510 58.100 0.061 0.000 1.277 144 Y CB -0.497 38.121 38.460 0.263 0.000 1.136 144 Y HN 0.798 nan 8.280 nan 0.000 0.523 145 A N 8.463 131.170 122.820 -0.190 0.000 2.322 145 A HA 0.401 4.721 4.320 -0.000 0.000 0.269 145 A C -1.673 175.799 177.584 -0.186 0.000 1.094 145 A CA -1.378 50.663 52.037 0.007 0.000 0.807 145 A CB 0.316 19.447 19.000 0.218 0.000 1.047 145 A HN 0.633 nan 8.150 nan 0.000 0.487 146 P HA 0.080 nan 4.420 nan 0.000 0.229 146 P C 0.681 178.126 177.300 0.241 0.000 1.160 146 P CA 1.482 64.547 63.100 -0.057 0.000 0.777 146 P CB 0.341 31.947 31.700 -0.158 0.000 0.814 147 G N -0.466 108.527 108.800 0.322 0.000 2.827 147 G HA2 0.476 4.436 3.960 -0.000 0.000 0.296 147 G HA3 0.476 4.436 3.960 -0.000 0.000 0.296 147 G C -1.091 173.881 174.900 0.121 0.000 1.362 147 G CA -0.284 44.972 45.100 0.260 0.000 0.809 147 G HN 0.099 nan 8.290 nan 0.000 0.522 148 S N -0.303 115.426 115.700 0.049 0.000 2.672 148 S HA 0.492 4.962 4.470 -0.000 0.000 0.276 148 S C 0.059 174.678 174.600 0.032 0.000 1.207 148 S CA -0.782 57.432 58.200 0.024 0.000 1.002 148 S CB 1.197 64.388 63.200 -0.015 0.000 0.998 148 S HN 0.473 nan 8.310 nan 0.000 0.542 149 N N 0.949 119.670 118.700 0.034 0.000 2.415 149 N HA 0.365 5.105 4.740 -0.000 0.000 0.248 149 N C -0.157 175.331 175.510 -0.036 0.000 1.271 149 N CA 0.097 53.164 53.050 0.027 0.000 0.913 149 N CB 0.127 38.653 38.487 0.064 0.000 1.129 149 N HN 0.936 nan 8.380 nan 0.000 0.444 150 A N 0.677 123.450 122.820 -0.078 0.000 2.444 150 A HA 0.427 4.747 4.320 -0.000 0.000 0.273 150 A C 1.273 178.784 177.584 -0.122 0.000 1.136 150 A CA 0.020 51.982 52.037 -0.124 0.000 0.799 150 A CB -0.322 18.573 19.000 -0.175 0.000 1.081 150 A HN 0.743 nan 8.150 nan 0.000 0.509 151 A N 2.808 125.567 122.820 -0.101 0.000 1.883 151 A HA 0.229 4.549 4.320 -0.000 0.000 0.217 151 A C 1.756 179.289 177.584 -0.085 0.000 1.186 151 A CA 2.603 54.591 52.037 -0.081 0.000 0.624 151 A CB -0.350 18.608 19.000 -0.072 0.000 0.822 151 A HN 1.678 nan 8.150 nan 0.000 0.444 152 A N -2.948 119.806 122.820 -0.111 0.000 2.144 152 A HA 0.573 4.893 4.320 -0.000 0.000 0.191 152 A C 0.964 178.419 177.584 -0.215 0.000 1.705 152 A CA 0.625 52.592 52.037 -0.116 0.000 1.653 152 A CB 0.145 19.095 19.000 -0.082 0.000 1.624 152 A HN 0.187 nan 8.150 nan 0.000 0.691 153 Q N -0.936 118.740 119.800 -0.207 0.000 2.089 153 Q HA 0.555 4.895 4.340 -0.000 0.000 0.248 153 Q C 0.132 176.013 176.000 -0.199 0.000 0.828 153 Q CA 0.446 56.085 55.803 -0.273 0.000 1.102 153 Q CB 1.045 29.620 28.738 -0.271 0.000 1.221 153 Q HN 0.674 nan 8.270 nan 0.000 0.455 154 A N -0.871 121.844 122.820 -0.176 0.000 2.431 154 A HA 0.668 4.988 4.320 -0.000 0.000 0.239 154 A C 0.910 178.377 177.584 -0.196 0.000 1.230 154 A CA 0.517 52.453 52.037 -0.167 0.000 0.928 154 A CB 0.413 19.328 19.000 -0.142 0.000 1.006 154 A HN 0.459 nan 8.150 nan 0.000 0.520 155 G N -1.447 107.240 108.800 -0.189 0.000 2.482 155 G HA2 0.393 4.353 3.960 -0.000 0.000 0.214 155 G HA3 0.393 4.353 3.960 -0.000 0.000 0.214 155 G C 0.278 175.077 174.900 -0.169 0.000 1.271 155 G CA -0.355 44.633 45.100 -0.186 0.000 0.944 155 G HN 1.578 nan 8.290 nan 0.000 0.568 156 G N -0.733 107.952 108.800 -0.191 0.000 3.022 156 G HA2 0.786 4.746 3.960 -0.000 0.000 0.284 156 G HA3 0.786 4.746 3.960 -0.000 0.000 0.284 156 G C -0.187 174.577 174.900 -0.226 0.000 1.375 156 G CA 0.547 45.548 45.100 -0.165 0.000 0.902 156 G HN 1.576 nan 8.290 nan 0.000 0.538 157 N N -2.299 116.300 118.700 -0.169 0.000 2.717 157 N HA 0.463 5.203 4.740 -0.000 0.000 0.314 157 N C 0.608 176.014 175.510 -0.172 0.000 1.324 157 N CA 0.291 53.237 53.050 -0.174 0.000 0.902 157 N CB 0.474 38.903 38.487 -0.097 0.000 1.126 157 N HN 0.419 nan 8.380 nan 0.000 0.579 158 T N -4.665 109.845 114.554 -0.073 0.000 3.132 158 T HA 0.226 4.576 4.350 -0.000 0.000 0.274 158 T C -0.243 174.514 174.700 0.094 0.000 1.011 158 T CA -0.470 61.676 62.100 0.077 0.000 0.899 158 T CB -0.983 67.960 68.868 0.125 0.000 1.089 158 T HN 0.442 nan 8.240 nan 0.000 0.543 159 T N 3.548 118.123 114.554 0.035 0.000 2.769 159 T HA 0.549 4.899 4.350 -0.000 0.000 0.293 159 T C 0.697 175.391 174.700 -0.011 0.000 0.931 159 T CA -0.452 61.661 62.100 0.022 0.000 1.139 159 T CB 0.503 69.374 68.868 0.006 0.000 0.881 159 T HN 0.559 nan 8.240 nan 0.000 0.532 160 A N 4.630 127.420 122.820 -0.050 0.000 2.511 160 A HA 0.488 4.808 4.320 -0.000 0.000 0.242 160 A C 0.458 177.829 177.584 -0.354 0.000 1.069 160 A CA -0.266 51.607 52.037 -0.274 0.000 0.763 160 A CB 0.147 18.970 19.000 -0.294 0.000 1.001 160 A HN 0.910 nan 8.150 nan 0.000 0.498 161 Q N 1.013 120.472 119.800 -0.568 0.000 2.841 161 Q HA 0.532 4.872 4.340 -0.000 0.000 0.309 161 Q C -1.510 174.428 176.000 -0.104 0.000 0.868 161 Q CA -0.939 54.732 55.803 -0.219 0.000 0.760 161 Q CB 0.750 29.468 28.738 -0.032 0.000 1.454 161 Q HN 0.517 nan 8.270 nan 0.000 0.449 162 I N 2.276 122.950 120.570 0.174 0.000 2.396 162 I HA 0.131 4.301 4.170 -0.000 0.000 0.289 162 I C 0.015 176.220 176.117 0.146 0.000 1.056 162 I CA -0.487 60.955 61.300 0.236 0.000 1.365 162 I CB 0.470 38.505 38.000 0.058 0.000 1.407 162 I HN 0.508 nan 8.210 nan 0.000 0.509 163 N N 6.098 124.940 118.700 0.236 0.000 2.406 163 N HA -0.046 4.694 4.740 -0.000 0.000 0.265 163 N C 1.208 176.823 175.510 0.174 0.000 1.203 163 N CA -0.053 53.126 53.050 0.215 0.000 0.945 163 N CB 0.566 39.238 38.487 0.308 0.000 1.165 163 N HN 0.658 nan 8.380 nan 0.000 0.485 164 E N 2.818 123.017 120.200 -0.002 0.000 2.171 164 E HA -0.273 4.077 4.350 -0.000 0.000 0.197 164 E C 0.369 176.927 176.600 -0.069 0.000 0.997 164 E CA 1.488 57.811 56.400 -0.128 0.000 0.810 164 E CB -0.419 29.076 29.700 -0.341 0.000 0.738 164 E HN 0.645 nan 8.360 nan 0.000 0.467 165 Y N 1.481 121.899 120.300 0.196 0.000 2.544 165 Y HA 0.040 4.590 4.550 -0.000 0.000 0.286 165 Y C 2.455 178.512 175.900 0.262 0.000 1.141 165 Y CA 0.787 59.004 58.100 0.195 0.000 1.299 165 Y CB 0.146 38.740 38.460 0.224 0.000 1.030 165 Y HN 0.229 nan 8.280 nan 0.000 0.543 166 S N -0.765 115.221 115.700 0.476 0.000 2.603 166 S HA 0.074 4.544 4.470 -0.000 0.000 0.220 166 S C 0.482 175.517 174.600 0.725 0.000 0.967 166 S CA -0.215 58.348 58.200 0.604 0.000 0.920 166 S CB -0.726 62.805 63.200 0.551 0.000 0.773 166 S HN 0.250 nan 8.310 nan 0.000 0.529 167 L N 3.850 125.431 121.223 0.597 0.000 2.462 167 L HA 0.253 4.593 4.340 -0.000 0.000 0.272 167 L C 0.142 177.503 176.870 0.819 0.000 1.166 167 L CA -0.203 54.990 54.840 0.588 0.000 0.880 167 L CB 0.202 42.502 42.059 0.401 0.000 1.142 167 L HN 0.575 nan 8.230 nan 0.000 0.473 168 W N 3.748 125.415 121.300 0.612 0.000 2.998 168 W HA 0.537 5.197 4.660 -0.000 0.000 0.335 168 W C -1.350 175.487 176.519 0.531 0.000 1.110 168 W CA -1.236 56.459 57.345 0.583 0.000 1.230 168 W CB 1.090 30.719 29.460 0.282 0.000 1.405 168 W HN 0.568 nan 8.180 nan 0.000 0.493 169 D N 1.505 122.232 120.400 0.545 0.000 2.467 169 D HA 0.420 5.060 4.640 -0.000 0.000 0.245 169 D C 1.383 177.915 176.300 0.388 0.000 1.038 169 D CA -0.846 53.284 54.000 0.217 0.000 1.038 169 D CB 1.472 42.278 40.800 0.009 0.000 1.278 169 D HN 0.374 nan 8.370 nan 0.000 0.564 170 I N -2.982 117.622 120.570 0.057 0.000 2.756 170 I HA -0.033 4.137 4.170 -0.000 0.000 0.262 170 I C 0.894 177.099 176.117 0.145 0.000 1.225 170 I CA 0.678 62.045 61.300 0.112 0.000 1.472 170 I CB -0.478 37.428 38.000 -0.157 0.000 1.094 170 I HN 0.166 nan 8.210 nan 0.000 0.454 171 K N 0.677 121.209 120.400 0.220 0.000 2.726 171 K HA 0.315 4.635 4.320 -0.000 0.000 0.209 171 K C -0.878 175.966 176.600 0.407 0.000 1.082 171 K CA -0.158 56.297 56.287 0.280 0.000 1.081 171 K CB 0.604 33.295 32.500 0.318 0.000 0.830 171 K HN 0.221 nan 8.250 nan 0.000 0.470 172 F N 1.731 121.852 119.950 0.286 0.000 3.457 172 F HA 0.154 4.681 4.527 -0.000 0.000 0.429 172 F C -1.408 174.752 175.800 0.600 0.000 1.029 172 F CA -0.619 57.642 58.000 0.434 0.000 1.385 172 F CB 0.556 39.795 39.000 0.399 0.000 2.701 172 F HN -0.061 nan 8.300 nan 0.000 0.714 173 R N 2.032 122.771 120.500 0.399 0.000 2.764 173 R HA 0.730 5.070 4.340 -0.000 0.000 0.270 173 R C -3.302 172.711 176.300 -0.478 0.000 1.014 173 R CA -2.394 53.713 56.100 0.013 0.000 0.904 173 R CB 1.111 31.416 30.300 0.009 0.000 1.236 173 R HN 0.007 nan 8.270 nan 0.000 0.466 174 P HA -0.007 nan 4.420 nan 0.000 0.265 174 P C 0.072 177.115 177.300 -0.429 0.000 1.193 174 P CA 0.319 62.731 63.100 -1.146 0.000 0.765 174 P CB 0.938 32.017 31.700 -1.034 0.000 0.823 175 A N 3.851 126.572 122.820 -0.165 0.000 2.070 175 A HA 0.078 4.398 4.320 -0.000 0.000 0.220 175 A C 1.215 178.744 177.584 -0.090 0.000 1.159 175 A CA 1.130 53.125 52.037 -0.071 0.000 0.656 175 A CB -1.093 17.919 19.000 0.019 0.000 0.800 175 A HN 0.648 nan 8.150 nan 0.000 0.453 176 A N -0.520 122.231 122.820 -0.115 0.000 2.536 176 A HA 0.292 4.612 4.320 -0.000 0.000 0.234 176 A C 1.139 178.647 177.584 -0.126 0.000 1.076 176 A CA 0.250 52.231 52.037 -0.092 0.000 0.769 176 A CB -0.098 18.847 19.000 -0.092 0.000 1.020 176 A HN 0.528 nan 8.150 nan 0.000 0.508 177 L N -0.336 120.839 121.223 -0.079 0.000 2.465 177 L HA 0.051 4.391 4.340 -0.000 0.000 0.224 177 L C 0.364 177.164 176.870 -0.117 0.000 1.145 177 L CA 0.892 55.680 54.840 -0.087 0.000 0.834 177 L CB -0.468 41.551 42.059 -0.068 0.000 0.944 177 L HN 0.777 nan 8.230 nan 0.000 0.451 178 D N -0.265 120.043 120.400 -0.152 0.000 2.591 178 D HA 0.155 4.795 4.640 -0.000 0.000 0.222 178 D C -2.272 173.839 176.300 -0.316 0.000 1.360 178 D CA -1.495 52.383 54.000 -0.203 0.000 0.967 178 D CB 1.975 42.710 40.800 -0.109 0.000 1.456 178 D HN -0.250 nan 8.370 nan 0.000 0.588 179 P HA 0.109 nan 4.420 nan 0.000 0.245 179 P C 0.167 177.136 177.300 -0.551 0.000 1.212 179 P CA -0.102 62.525 63.100 -0.789 0.000 0.774 179 P CB 0.333 31.060 31.700 -1.621 0.000 0.999 180 R N 0.121 120.422 120.500 -0.331 0.000 2.491 180 R HA 0.368 4.708 4.340 -0.000 0.000 0.283 180 R C 1.296 177.562 176.300 -0.057 0.000 1.072 180 R CA 0.753 56.762 56.100 -0.152 0.000 1.048 180 R CB -0.245 29.906 30.300 -0.248 0.000 0.983 180 R HN 0.134 nan 8.270 nan 0.000 0.450 181 G N 1.972 110.801 108.800 0.048 0.000 2.162 181 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.260 181 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.260 181 G C 0.123 175.004 174.900 -0.032 0.000 0.976 181 G CA 0.200 45.294 45.100 -0.009 0.000 0.655 181 G HN 0.473 nan 8.290 nan 0.000 0.533 182 M N -0.039 119.586 119.600 0.041 0.000 2.471 182 M HA 0.658 5.138 4.480 -0.000 0.000 0.309 182 M C 0.490 177.003 176.300 0.356 0.000 1.186 182 M CA -0.038 55.352 55.300 0.149 0.000 1.008 182 M CB 1.929 34.600 32.600 0.119 0.000 1.551 182 M HN 0.190 nan 8.290 nan 0.000 0.477 183 T N 1.515 116.296 114.554 0.379 0.000 2.933 183 T HA 0.509 4.859 4.350 -0.000 0.000 0.305 183 T C -1.716 172.907 174.700 -0.129 0.000 1.092 183 T CA -0.819 61.456 62.100 0.292 0.000 1.008 183 T CB 1.049 70.028 68.868 0.185 0.000 1.102 183 T HN 0.559 nan 8.240 nan 0.000 0.469 184 L N 5.999 126.842 121.223 -0.632 0.000 2.313 184 L HA 0.620 4.960 4.340 -0.000 0.000 0.282 184 L C -0.647 175.553 176.870 -1.116 0.000 1.092 184 L CA -0.104 53.931 54.840 -1.343 0.000 0.831 184 L CB 0.645 41.745 42.059 -1.600 0.000 1.159 184 L HN 0.508 nan 8.230 nan 0.000 0.442 185 V N 6.424 125.475 119.914 -1.438 0.000 2.383 185 V HA 0.436 4.556 4.120 -0.000 0.000 0.275 185 V C 1.269 176.408 176.094 -1.590 0.000 1.036 185 V CA -0.106 61.021 62.300 -1.954 0.000 0.889 185 V CB 0.463 31.129 31.823 -1.929 0.000 0.985 185 V HN 1.090 nan 8.190 nan 0.000 0.459 186 A N 3.967 125.772 122.820 -1.692 0.000 2.732 186 A HA -0.168 4.152 4.320 -0.000 0.000 0.291 186 A C 1.912 179.273 177.584 -0.373 0.000 1.440 186 A CA 1.710 53.382 52.037 -0.608 0.000 0.967 186 A CB -1.628 17.120 19.000 -0.421 0.000 0.946 186 A HN 2.669 nan 8.150 nan 0.000 0.580 187 G N -3.798 104.706 108.800 -0.494 0.000 2.148 187 G HA2 0.070 4.030 3.960 -0.000 0.000 0.254 187 G HA3 0.070 4.030 3.960 -0.000 0.000 0.254 187 G C 1.060 175.820 174.900 -0.233 0.000 0.981 187 G CA 1.366 46.280 45.100 -0.311 0.000 0.670 187 G HN 2.278 nan 8.290 nan 0.000 0.528 188 A N -0.949 121.691 122.820 -0.300 0.000 2.013 188 A HA 0.790 5.110 4.320 -0.000 0.000 0.204 188 A C 0.628 178.265 177.584 0.088 0.000 1.262 188 A CA 1.634 53.649 52.037 -0.035 0.000 0.800 188 A CB 0.312 19.348 19.000 0.059 0.000 0.909 188 A HN 1.691 nan 8.150 nan 0.000 0.472 189 F N -5.270 114.485 119.950 -0.325 0.000 2.779 189 F HA 0.708 5.235 4.527 -0.000 0.000 0.316 189 F C -1.955 173.609 175.800 -0.394 0.000 1.164 189 F CA -2.035 55.843 58.000 -0.202 0.000 0.924 189 F CB 0.415 39.369 39.000 -0.077 0.000 1.348 189 F HN -0.029 nan 8.300 nan 0.000 0.467 190 W N 1.523 122.739 121.300 -0.140 0.000 2.606 190 W HA 0.810 5.469 4.660 -0.000 0.000 0.332 190 W C -0.625 175.848 176.519 -0.077 0.000 1.052 190 W CA -0.812 56.397 57.345 -0.226 0.000 1.223 190 W CB 2.032 31.437 29.460 -0.092 0.000 1.383 190 W HN 0.771 nan 8.180 nan 0.000 0.524 191 A N 2.421 125.269 122.820 0.048 0.000 2.371 191 A HA 0.519 4.839 4.320 -0.000 0.000 0.311 191 A C -0.910 176.731 177.584 0.096 0.000 1.068 191 A CA -0.769 51.334 52.037 0.110 0.000 0.744 191 A CB 0.725 19.741 19.000 0.026 0.000 1.239 191 A HN 0.544 nan 8.150 nan 0.000 0.435 192 D N 1.541 122.001 120.400 0.099 0.000 2.533 192 D HA 0.032 4.672 4.640 -0.000 0.000 0.236 192 D C 1.251 177.539 176.300 -0.020 0.000 1.137 192 D CA 0.436 54.466 54.000 0.050 0.000 0.867 192 D CB 0.548 41.392 40.800 0.074 0.000 1.170 192 D HN 0.442 nan 8.370 nan 0.000 0.474 193 I N 1.628 122.108 120.570 -0.151 0.000 2.353 193 I HA -0.201 3.969 4.170 -0.000 0.000 0.248 193 I C 0.311 176.129 176.117 -0.499 0.000 1.119 193 I CA 1.004 62.060 61.300 -0.407 0.000 1.417 193 I CB 0.013 37.561 38.000 -0.753 0.000 1.078 193 I HN 0.322 nan 8.210 nan 0.000 0.421 194 Y N -0.043 120.287 120.300 0.051 0.000 2.487 194 Y HA 0.498 5.048 4.550 -0.000 0.000 0.337 194 Y C 0.032 175.982 175.900 0.083 0.000 1.076 194 Y CA -1.246 56.896 58.100 0.071 0.000 1.115 194 Y CB 0.745 39.238 38.460 0.056 0.000 1.235 194 Y HN -0.206 nan 8.280 nan 0.000 0.468 195 L N 2.937 124.318 121.223 0.264 0.000 2.456 195 L HA 0.057 4.397 4.340 -0.000 0.000 0.272 195 L C 0.071 177.060 176.870 0.198 0.000 1.189 195 L CA -0.421 54.545 54.840 0.210 0.000 0.846 195 L CB 0.176 42.354 42.059 0.199 0.000 1.111 195 L HN 0.495 nan 8.230 nan 0.000 0.475 196 L N 2.751 124.091 121.223 0.195 0.000 2.615 196 L HA 0.124 4.464 4.340 -0.000 0.000 0.284 196 L C 0.603 177.578 176.870 0.175 0.000 1.237 196 L CA 0.786 55.728 54.840 0.170 0.000 0.905 196 L CB 0.186 42.370 42.059 0.208 0.000 1.149 196 L HN 0.601 nan 8.230 nan 0.000 0.499 197 G N 3.599 112.480 108.800 0.135 0.000 2.491 197 G HA2 0.459 4.419 3.960 -0.000 0.000 0.327 197 G HA3 0.459 4.419 3.960 -0.000 0.000 0.327 197 G C 0.671 175.666 174.900 0.157 0.000 1.189 197 G CA -0.245 44.926 45.100 0.119 0.000 0.956 197 G HN 0.630 nan 8.290 nan 0.000 0.491 198 V N 0.680 120.661 119.914 0.111 0.000 2.427 198 V HA -0.116 4.004 4.120 -0.000 0.000 0.248 198 V C 1.429 177.559 176.094 0.060 0.000 1.051 198 V CA 1.206 63.569 62.300 0.105 0.000 1.048 198 V CB -0.304 31.548 31.823 0.049 0.000 0.666 198 V HN 0.609 nan 8.190 nan 0.000 0.456 199 N N 0.158 118.858 118.700 -0.000 0.000 2.558 199 N HA 0.078 4.818 4.740 -0.000 0.000 0.281 199 N C 1.246 176.689 175.510 -0.112 0.000 1.219 199 N CA 0.162 53.150 53.050 -0.103 0.000 0.942 199 N CB 0.177 38.620 38.487 -0.074 0.000 1.241 199 N HN 0.806 nan 8.380 nan 0.000 0.511 200 H N -0.962 118.104 119.070 -0.006 0.000 2.422 200 H HA -0.039 4.517 4.556 -0.000 0.000 0.298 200 H C 1.963 177.357 175.328 0.110 0.000 1.098 200 H CA 0.884 56.934 56.048 0.004 0.000 1.315 200 H CB -0.221 29.514 29.762 -0.046 0.000 1.382 200 H HN 0.169 nan 8.280 nan 0.000 0.523 201 L N 0.543 121.467 121.223 -0.498 0.000 2.042 201 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 201 L C 2.497 179.349 176.870 -0.029 0.000 1.076 201 L CA 2.100 56.815 54.840 -0.210 0.000 0.749 201 L CB -0.498 41.357 42.059 -0.340 0.000 0.893 201 L HN 0.721 nan 8.230 nan 0.000 0.432 202 T N -6.277 108.240 114.554 -0.063 0.000 3.023 202 T HA 0.017 4.367 4.350 -0.000 0.000 0.249 202 T C 1.188 175.888 174.700 -0.001 0.000 1.050 202 T CA 0.242 62.328 62.100 -0.023 0.000 1.088 202 T CB 0.025 68.868 68.868 -0.041 0.000 0.946 202 T HN 0.102 nan 8.240 nan 0.000 0.480 203 D N 1.464 121.866 120.400 0.004 0.000 2.354 203 D HA 0.372 5.012 4.640 -0.000 0.000 0.209 203 D C 1.404 177.719 176.300 0.024 0.000 1.015 203 D CA 0.931 54.934 54.000 0.006 0.000 0.867 203 D CB 0.118 40.916 40.800 -0.002 0.000 0.933 203 D HN 0.700 nan 8.370 nan 0.000 0.520 204 G N 0.418 109.266 108.800 0.081 0.000 2.782 204 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.228 204 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.228 204 G C 1.054 175.930 174.900 -0.040 0.000 1.372 204 G CA 0.316 45.456 45.100 0.067 0.000 0.862 204 G HN 0.184 nan 8.290 nan 0.000 0.547 205 T N -3.162 111.283 114.554 -0.182 0.000 2.937 205 T HA 0.392 4.742 4.350 -0.000 0.000 0.260 205 T C 1.525 176.233 174.700 0.013 0.000 1.051 205 T CA 1.793 63.800 62.100 -0.154 0.000 1.141 205 T CB 0.152 68.867 68.868 -0.255 0.000 0.879 205 T HN 1.645 nan 8.240 nan 0.000 0.459 206 S N 1.303 117.033 115.700 0.049 0.000 2.488 206 S HA 0.626 5.096 4.470 -0.000 0.000 0.310 206 S C -0.896 173.853 174.600 0.249 0.000 1.093 206 S CA -0.750 57.555 58.200 0.176 0.000 1.129 206 S CB 0.172 63.447 63.200 0.126 0.000 0.989 206 S HN 0.377 nan 8.310 nan 0.000 0.479 207 K N 3.653 124.160 120.400 0.178 0.000 2.468 207 K HA 0.345 4.665 4.320 -0.000 0.000 0.252 207 K C -1.470 174.856 176.600 -0.456 0.000 0.932 207 K CA -0.918 55.363 56.287 -0.010 0.000 0.794 207 K CB 0.812 33.303 32.500 -0.014 0.000 1.241 207 K HN 0.560 nan 8.250 nan 0.000 0.428 208 Y N 3.955 123.752 120.300 -0.838 0.000 2.411 208 Y HA 0.164 4.714 4.550 -0.000 0.000 0.333 208 Y C 0.625 176.238 175.900 -0.477 0.000 1.186 208 Y CA 1.011 58.470 58.100 -1.068 0.000 1.381 208 Y CB 0.486 38.572 38.460 -0.623 0.000 1.273 208 Y HN 0.956 nan 8.280 nan 0.000 0.546 209 N N 2.089 120.085 118.700 -1.173 0.000 2.738 209 N HA -0.177 4.563 4.740 -0.000 0.000 0.249 209 N C -1.621 173.638 175.510 -0.418 0.000 1.047 209 N CA 1.004 53.516 53.050 -0.897 0.000 0.707 209 N CB -1.134 36.710 38.487 -1.071 0.000 0.937 209 N HN 0.621 nan 8.380 nan 0.000 0.545 210 V N -4.172 115.556 119.914 -0.310 0.000 3.158 210 V HA 0.732 4.852 4.120 -0.000 0.000 0.315 210 V C 0.872 176.897 176.094 -0.116 0.000 1.148 210 V CA -0.645 61.555 62.300 -0.167 0.000 1.042 210 V CB 1.598 33.356 31.823 -0.108 0.000 1.101 210 V HN 0.100 nan 8.190 nan 0.000 0.448 211 T N 2.529 117.046 114.554 -0.063 0.000 2.834 211 T HA 0.446 4.796 4.350 -0.000 0.000 0.298 211 T C 0.163 174.876 174.700 0.021 0.000 0.966 211 T CA 0.285 62.370 62.100 -0.025 0.000 1.141 211 T CB -0.203 68.660 68.868 -0.009 0.000 0.905 211 T HN 0.509 nan 8.240 nan 0.000 0.535 212 I N 3.039 123.635 120.570 0.044 0.000 2.452 212 I HA 0.241 4.411 4.170 -0.000 0.000 0.287 212 I C 1.054 177.267 176.117 0.160 0.000 1.079 212 I CA -0.555 60.811 61.300 0.110 0.000 1.387 212 I CB 0.402 38.476 38.000 0.124 0.000 1.404 212 I HN 0.642 nan 8.210 nan 0.000 0.522 213 A N 6.027 128.974 122.820 0.210 0.000 2.524 213 A HA 0.288 4.608 4.320 -0.000 0.000 0.250 213 A C -0.176 177.657 177.584 0.415 0.000 1.078 213 A CA -0.110 52.087 52.037 0.266 0.000 0.761 213 A CB -0.136 19.005 19.000 0.235 0.000 1.012 213 A HN 0.828 nan 8.150 nan 0.000 0.500 214 D N 1.168 121.785 120.400 0.362 0.000 2.904 214 D HA 0.509 5.149 4.640 -0.000 0.000 0.290 214 D C 1.145 177.661 176.300 0.360 0.000 1.180 214 D CA 0.150 54.383 54.000 0.390 0.000 1.065 214 D CB 0.049 41.009 40.800 0.267 0.000 1.386 214 D HN 0.284 nan 8.370 nan 0.000 0.599 215 G N -0.644 108.304 108.800 0.247 0.000 2.402 215 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.216 215 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.216 215 G C 1.196 176.152 174.900 0.094 0.000 1.162 215 G CA 1.271 46.475 45.100 0.173 0.000 0.777 215 G HN 0.406 nan 8.290 nan 0.000 0.539 216 S N 1.107 116.843 115.700 0.060 0.000 2.336 216 S HA 0.231 4.701 4.470 -0.000 0.000 0.216 216 S C 1.793 176.430 174.600 0.062 0.000 1.032 216 S CA 0.542 58.764 58.200 0.038 0.000 0.973 216 S CB -0.237 62.976 63.200 0.022 0.000 0.888 216 S HN 0.500 nan 8.310 nan 0.000 0.455 217 A N 3.441 126.309 122.820 0.081 0.000 3.037 217 A HA 0.475 4.795 4.320 -0.000 0.000 0.272 217 A C 0.647 178.299 177.584 0.114 0.000 1.723 217 A CA -0.597 51.489 52.037 0.082 0.000 1.413 217 A CB -0.809 18.236 19.000 0.075 0.000 1.112 217 A HN 0.420 nan 8.150 nan 0.000 0.606 218 S N 2.337 118.100 115.700 0.106 0.000 2.579 218 S HA 0.447 4.917 4.470 -0.000 0.000 0.275 218 S C -2.146 172.502 174.600 0.081 0.000 1.345 218 S CA -1.070 57.195 58.200 0.109 0.000 1.031 218 S CB 0.283 63.566 63.200 0.137 0.000 0.892 218 S HN 0.527 nan 8.310 nan 0.000 0.529 219 P HA 0.179 nan 4.420 nan 0.000 0.273 219 P C -0.677 176.678 177.300 0.091 0.000 1.250 219 P CA -0.516 62.650 63.100 0.110 0.000 0.793 219 P CB 0.445 32.153 31.700 0.012 0.000 1.011 220 K N 0.868 121.316 120.400 0.079 0.000 2.270 220 K HA 0.142 4.462 4.320 -0.000 0.000 0.276 220 K C 0.497 176.916 176.600 -0.303 0.000 1.023 220 K CA -0.319 55.877 56.287 -0.151 0.000 0.955 220 K CB 0.381 32.732 32.500 -0.248 0.000 0.975 220 K HN 0.301 nan 8.250 nan 0.000 0.471 221 K N 1.639 121.652 120.400 -0.645 0.000 2.472 221 K HA -0.050 4.270 4.320 -0.000 0.000 0.280 221 K C 0.317 176.755 176.600 -0.269 0.000 1.028 221 K CA 0.116 55.898 56.287 -0.841 0.000 1.045 221 K CB 0.577 32.736 32.500 -0.569 0.000 0.902 221 K HN 0.503 nan 8.250 nan 0.000 0.478 222 S N 2.304 117.982 115.700 -0.037 0.000 2.575 222 S HA -0.054 4.416 4.470 -0.000 0.000 0.295 222 S C 1.351 176.006 174.600 0.091 0.000 1.267 222 S CA -0.131 58.095 58.200 0.044 0.000 1.074 222 S CB 0.383 63.791 63.200 0.348 0.000 0.829 222 S HN 0.666 nan 8.310 nan 0.000 0.497 223 T N 2.896 117.478 114.554 0.047 0.000 3.051 223 T HA 0.036 4.386 4.350 -0.000 0.000 0.269 223 T C 1.324 176.062 174.700 0.064 0.000 1.127 223 T CA 0.760 62.895 62.100 0.058 0.000 1.107 223 T CB -0.177 68.719 68.868 0.046 0.000 0.898 223 T HN 0.708 nan 8.240 nan 0.000 0.517 224 K N 0.002 120.485 120.400 0.138 0.000 2.365 224 K HA 0.181 4.501 4.320 -0.000 0.000 0.197 224 K C -0.156 176.148 176.600 -0.493 0.000 1.042 224 K CA 0.549 56.722 56.287 -0.190 0.000 0.987 224 K CB 0.099 32.431 32.500 -0.280 0.000 0.779 224 K HN 0.419 nan 8.250 nan 0.000 0.484 225 F N -0.217 119.789 119.950 0.094 0.000 2.818 225 F HA 0.271 4.798 4.527 -0.000 0.000 0.369 225 F C 0.883 176.712 175.800 0.048 0.000 1.327 225 F CA -0.398 57.646 58.000 0.072 0.000 1.211 225 F CB 1.351 40.413 39.000 0.102 0.000 1.036 225 F HN 0.068 nan 8.300 nan 0.000 0.510 226 G N -0.257 108.610 108.800 0.112 0.000 2.194 226 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.236 226 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.236 226 G C 0.768 175.686 174.900 0.030 0.000 0.987 226 G CA -0.337 44.803 45.100 0.066 0.000 0.635 226 G HN 0.824 nan 8.290 nan 0.000 0.520 227 G N 0.436 109.250 108.800 0.024 0.000 2.544 227 G HA2 0.455 4.414 3.960 -0.000 0.000 0.242 227 G HA3 0.455 4.414 3.960 -0.000 0.000 0.242 227 G C 0.680 175.556 174.900 -0.041 0.000 1.247 227 G CA 0.799 45.872 45.100 -0.044 0.000 0.840 227 G HN 0.581 nan 8.290 nan 0.000 0.578 228 D N -1.341 119.023 120.400 -0.060 0.000 2.392 228 D HA 0.234 4.874 4.640 -0.000 0.000 0.206 228 D C 1.570 177.835 176.300 -0.058 0.000 1.046 228 D CA 0.904 54.874 54.000 -0.049 0.000 0.865 228 D CB 0.288 41.061 40.800 -0.044 0.000 0.969 228 D HN 0.998 nan 8.370 nan 0.000 0.509 229 G N -0.675 108.075 108.800 -0.083 0.000 2.352 229 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.204 229 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.204 229 G C 1.336 176.174 174.900 -0.103 0.000 1.004 229 G CA 0.344 45.388 45.100 -0.093 0.000 0.648 229 G HN 0.295 nan 8.290 nan 0.000 0.491 230 S N 0.484 116.131 115.700 -0.088 0.000 2.444 230 S HA 0.583 5.053 4.470 -0.000 0.000 0.223 230 S C 1.566 176.108 174.600 -0.096 0.000 1.054 230 S CA 0.997 59.148 58.200 -0.083 0.000 0.947 230 S CB -0.032 63.132 63.200 -0.060 0.000 0.850 230 S HN 1.634 nan 8.310 nan 0.000 0.527 231 A N 1.983 124.743 122.820 -0.100 0.000 2.584 231 A HA 0.505 4.825 4.320 -0.000 0.000 0.239 231 A C 0.425 177.909 177.584 -0.166 0.000 1.043 231 A CA 0.316 52.286 52.037 -0.112 0.000 0.756 231 A CB -0.281 18.655 19.000 -0.107 0.000 0.963 231 A HN 0.519 nan 8.150 nan 0.000 0.511 232 A N 2.445 125.185 122.820 -0.133 0.000 2.256 232 A HA 0.684 5.004 4.320 -0.000 0.000 0.318 232 A C -0.415 177.076 177.584 -0.155 0.000 1.103 232 A CA -0.514 51.432 52.037 -0.151 0.000 0.860 232 A CB 0.164 19.132 19.000 -0.053 0.000 1.182 232 A HN 0.725 nan 8.150 nan 0.000 0.501 233 Y N 0.261 120.548 120.300 -0.021 0.000 2.314 233 Y HA 0.171 4.721 4.550 -0.000 0.000 0.334 233 Y C 2.007 177.904 175.900 -0.005 0.000 1.266 233 Y CA 0.686 58.775 58.100 -0.019 0.000 1.391 233 Y CB 0.766 39.199 38.460 -0.045 0.000 1.306 233 Y HN 0.704 nan 8.280 nan 0.000 0.558 234 S N -0.819 114.995 115.700 0.191 0.000 2.428 234 S HA -0.033 4.437 4.470 -0.000 0.000 0.230 234 S C -0.189 174.470 174.600 0.098 0.000 1.014 234 S CA 1.071 59.335 58.200 0.106 0.000 0.957 234 S CB -0.494 62.752 63.200 0.077 0.000 0.784 234 S HN 0.780 nan 8.310 nan 0.000 0.499 235 D N -1.221 119.254 120.400 0.125 0.000 2.677 235 D HA 0.486 5.126 4.640 -0.000 0.000 0.298 235 D C -0.075 176.330 176.300 0.175 0.000 1.250 235 D CA -0.606 53.468 54.000 0.124 0.000 0.888 235 D CB 0.419 41.279 40.800 0.100 0.000 1.397 235 D HN -0.013 nan 8.370 nan 0.000 0.461 236 G N -0.777 108.192 108.800 0.283 0.000 3.709 236 G HA2 0.508 4.468 3.960 -0.000 0.000 0.272 236 G HA3 0.508 4.468 3.960 -0.000 0.000 0.272 236 G C 0.270 175.643 174.900 0.789 0.000 1.259 236 G CA -0.049 45.400 45.100 0.582 0.000 1.512 236 G HN 0.664 nan 8.290 nan 0.000 0.625 237 A N -0.185 122.903 122.820 0.447 0.000 2.407 237 A HA 0.354 4.674 4.320 -0.000 0.000 0.248 237 A C 0.961 178.584 177.584 0.065 0.000 1.082 237 A CA -0.522 51.720 52.037 0.341 0.000 0.785 237 A CB 0.449 19.590 19.000 0.235 0.000 1.020 237 A HN 0.627 nan 8.150 nan 0.000 0.489 238 W N 1.961 122.715 121.300 -0.910 0.000 2.304 238 W HA -0.325 4.335 4.660 -0.000 0.000 0.315 238 W C 1.224 177.324 176.519 -0.698 0.000 1.233 238 W CA 2.497 58.862 57.345 -1.634 0.000 1.261 238 W CB -0.452 27.752 29.460 -2.094 0.000 1.150 238 W HN 0.820 nan 8.180 nan 0.000 0.494 239 Y N 0.981 121.235 120.300 -0.076 0.000 2.181 239 Y HA -0.355 4.195 4.550 -0.000 0.000 0.284 239 Y C 2.475 178.105 175.900 -0.449 0.000 1.179 239 Y CA 2.170 60.180 58.100 -0.149 0.000 1.179 239 Y CB -1.298 37.143 38.460 -0.032 0.000 0.973 239 Y HN 0.076 nan 8.280 nan 0.000 0.519 240 N N -0.843 117.653 118.700 -0.341 0.000 2.148 240 N HA -0.115 4.625 4.740 -0.000 0.000 0.186 240 N C 1.816 176.966 175.510 -0.600 0.000 1.031 240 N CA 1.203 53.804 53.050 -0.748 0.000 0.848 240 N CB -0.970 36.847 38.487 -1.117 0.000 1.005 240 N HN 0.267 nan 8.380 nan 0.000 0.427 241 F N 1.829 121.502 119.950 -0.461 0.000 2.161 241 F HA -0.126 4.401 4.527 -0.000 0.000 0.300 241 F C 2.445 177.978 175.800 -0.446 0.000 1.089 241 F CA 1.140 58.937 58.000 -0.339 0.000 1.282 241 F CB -0.474 38.407 39.000 -0.198 0.000 1.010 241 F HN 0.038 nan 8.300 nan 0.000 0.485 242 A N -0.423 122.052 122.820 -0.576 0.000 1.902 242 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 242 A C 2.130 179.481 177.584 -0.388 0.000 1.181 242 A CA 1.829 53.459 52.037 -0.678 0.000 0.623 242 A CB -0.853 17.335 19.000 -1.353 0.000 0.818 242 A HN 0.436 nan 8.150 nan 0.000 0.443 243 E N -0.314 119.651 120.200 -0.392 0.000 2.058 243 E HA -0.149 4.201 4.350 -0.000 0.000 0.194 243 E C 1.902 178.446 176.600 -0.095 0.000 0.997 243 E CA 1.510 57.698 56.400 -0.353 0.000 0.801 243 E CB -0.139 29.322 29.700 -0.398 0.000 0.746 243 E HN 0.330 nan 8.360 nan 0.000 0.450 244 V N 1.015 120.877 119.914 -0.087 0.000 2.295 244 V HA -0.292 3.828 4.120 -0.000 0.000 0.246 244 V C 2.406 178.575 176.094 0.126 0.000 1.049 244 V CA 1.605 63.892 62.300 -0.022 0.000 1.024 244 V CB -0.381 31.276 31.823 -0.276 0.000 0.648 244 V HN 0.421 nan 8.190 nan 0.000 0.447 245 M N -0.414 119.211 119.600 0.041 0.000 2.229 245 M HA -0.118 4.362 4.480 -0.000 0.000 0.264 245 M C 2.201 178.594 176.300 0.153 0.000 1.063 245 M CA 1.688 57.045 55.300 0.095 0.000 1.114 245 M CB -1.665 30.952 32.600 0.028 0.000 1.387 245 M HN 0.411 nan 8.290 nan 0.000 0.420 246 T N -0.658 113.974 114.554 0.130 0.000 2.737 246 T HA -0.168 4.182 4.350 -0.000 0.000 0.265 246 T C 1.806 176.656 174.700 0.250 0.000 1.038 246 T CA 1.358 63.560 62.100 0.170 0.000 1.144 246 T CB -0.578 68.385 68.868 0.159 0.000 0.866 246 T HN 0.419 nan 8.240 nan 0.000 0.434 247 H N 1.308 120.521 119.070 0.238 0.000 2.321 247 H HA -0.170 4.386 4.556 -0.000 0.000 0.295 247 H C 1.533 176.843 175.328 -0.030 0.000 1.102 247 H CA 2.014 58.148 56.048 0.142 0.000 1.266 247 H CB -0.305 29.558 29.762 0.168 0.000 1.363 247 H HN 0.491 nan 8.280 nan 0.000 0.492 248 H N -0.944 118.268 119.070 0.236 0.000 2.533 248 H HA 0.203 4.759 4.556 -0.000 0.000 0.271 248 H C 1.175 176.528 175.328 0.041 0.000 1.000 248 H CA 0.580 56.705 56.048 0.128 0.000 1.149 248 H CB 0.043 29.897 29.762 0.153 0.000 1.375 248 H HN 0.609 nan 8.280 nan 0.000 0.582 249 G N 1.152 110.023 108.800 0.119 0.000 2.295 249 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.287 249 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.287 249 G C -0.078 174.871 174.900 0.081 0.000 1.055 249 G CA 0.385 45.528 45.100 0.071 0.000 0.922 249 G HN 0.425 nan 8.290 nan 0.000 0.503 250 K N -1.284 119.180 120.400 0.107 0.000 2.372 250 K HA 0.772 5.092 4.320 -0.000 0.000 0.251 250 K C 0.279 176.927 176.600 0.080 0.000 1.055 250 K CA -1.130 55.213 56.287 0.093 0.000 0.879 250 K CB 1.779 34.337 32.500 0.096 0.000 1.384 250 K HN 0.185 nan 8.250 nan 0.000 0.465 251 R N 0.348 120.895 120.500 0.079 0.000 2.854 251 R HA 0.462 4.802 4.340 -0.000 0.000 0.271 251 R C -0.664 175.678 176.300 0.070 0.000 0.994 251 R CA -0.956 55.182 56.100 0.063 0.000 0.945 251 R CB 1.222 31.563 30.300 0.068 0.000 1.194 251 R HN 0.342 nan 8.270 nan 0.000 0.476 252 L N 3.485 124.739 121.223 0.051 0.000 2.426 252 L HA 0.252 4.592 4.340 -0.000 0.000 0.271 252 L C -1.814 175.139 176.870 0.139 0.000 1.169 252 L CA -1.642 53.252 54.840 0.090 0.000 0.836 252 L CB 0.444 42.533 42.059 0.050 0.000 1.112 252 L HN 0.286 nan 8.230 nan 0.000 0.465 253 P HA 0.038 nan 4.420 nan 0.000 0.272 253 P C -0.982 176.443 177.300 0.208 0.000 1.230 253 P CA -0.311 62.901 63.100 0.188 0.000 0.788 253 P CB 0.821 32.704 31.700 0.305 0.000 0.949 254 N N 0.121 118.877 118.700 0.093 0.000 2.502 254 N HA 0.072 4.812 4.740 -0.000 0.000 0.280 254 N C 0.796 176.290 175.510 -0.027 0.000 1.223 254 N CA -0.449 52.674 53.050 0.123 0.000 0.966 254 N CB 0.399 38.931 38.487 0.076 0.000 1.203 254 N HN 0.292 nan 8.380 nan 0.000 0.565 255 Y N 1.640 121.846 120.300 -0.158 0.000 2.181 255 Y HA -0.165 4.385 4.550 -0.000 0.000 0.288 255 Y C 2.119 177.903 175.900 -0.193 0.000 1.146 255 Y CA 1.777 59.645 58.100 -0.387 0.000 1.164 255 Y CB -0.485 38.001 38.460 0.043 0.000 0.982 255 Y HN 0.644 nan 8.280 nan 0.000 0.515 256 N N 0.379 119.082 118.700 0.006 0.000 2.166 256 N HA -0.197 4.543 4.740 -0.000 0.000 0.186 256 N C 1.535 176.988 175.510 -0.094 0.000 1.019 256 N CA 1.842 54.846 53.050 -0.077 0.000 0.856 256 N CB -0.850 37.592 38.487 -0.075 0.000 0.993 256 N HN 0.464 nan 8.380 nan 0.000 0.426 257 E N -0.418 119.685 120.200 -0.162 0.000 2.072 257 E HA -0.074 4.276 4.350 -0.000 0.000 0.191 257 E C 1.620 178.243 176.600 0.038 0.000 0.985 257 E CA 0.736 56.974 56.400 -0.269 0.000 0.801 257 E CB -0.271 29.099 29.700 -0.550 0.000 0.750 257 E HN 0.321 nan 8.360 nan 0.000 0.452 258 F N 2.356 122.230 119.950 -0.126 0.000 2.146 258 F HA -0.216 4.311 4.527 -0.000 0.000 0.298 258 F C 2.501 178.312 175.800 0.019 0.000 1.096 258 F CA 1.881 59.830 58.000 -0.085 0.000 1.275 258 F CB -0.033 38.743 39.000 -0.372 0.000 1.008 258 F HN -0.042 nan 8.300 nan 0.000 0.480 259 Q N 0.218 120.108 119.800 0.150 0.000 2.170 259 Q HA -0.124 4.216 4.340 -0.000 0.000 0.203 259 Q C 2.167 178.233 176.000 0.110 0.000 0.976 259 Q CA 1.460 57.343 55.803 0.132 0.000 0.858 259 Q CB -0.799 27.977 28.738 0.063 0.000 0.907 259 Q HN 0.381 nan 8.270 nan 0.000 0.433 260 A N 2.086 124.954 122.820 0.080 0.000 1.840 260 A HA -0.099 4.221 4.320 -0.000 0.000 0.214 260 A C 2.227 179.882 177.584 0.118 0.000 1.198 260 A CA 1.396 53.489 52.037 0.094 0.000 0.608 260 A CB -0.778 18.260 19.000 0.062 0.000 0.839 260 A HN 0.511 nan 8.150 nan 0.000 0.443 261 L N -1.758 119.486 121.223 0.036 0.000 2.131 261 L HA 0.095 4.435 4.340 -0.000 0.000 0.210 261 L C 2.133 179.018 176.870 0.024 0.000 1.092 261 L CA 2.369 57.190 54.840 -0.033 0.000 0.759 261 L CB -0.820 41.232 42.059 -0.011 0.000 0.903 261 L HN 0.199 nan 8.230 nan 0.000 0.435 262 A N -1.223 121.502 122.820 -0.158 0.000 2.275 262 A HA 0.199 4.519 4.320 -0.000 0.000 0.212 262 A C 0.872 178.478 177.584 0.037 0.000 1.201 262 A CA -0.470 51.456 52.037 -0.184 0.000 0.843 262 A CB -0.849 17.799 19.000 -0.586 0.000 0.873 262 A HN 0.405 nan 8.150 nan 0.000 0.492 263 F N 0.796 120.780 119.950 0.058 0.000 2.607 263 F HA 0.356 4.883 4.527 -0.000 0.000 0.374 263 F C 1.397 177.164 175.800 -0.055 0.000 1.104 263 F CA 1.526 59.554 58.000 0.048 0.000 1.296 263 F CB 0.484 39.564 39.000 0.134 0.000 1.085 263 F HN 0.349 nan 8.300 nan 0.000 0.584 264 G N 2.689 110.907 108.800 -0.970 0.000 2.232 264 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.226 264 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.226 264 G C 0.526 175.212 174.900 -0.357 0.000 0.996 264 G CA 0.029 44.711 45.100 -0.696 0.000 0.626 264 G HN 0.940 nan 8.290 nan 0.000 0.509 265 T N 1.707 116.129 114.554 -0.221 0.000 2.855 265 T HA 0.442 4.792 4.350 -0.000 0.000 0.314 265 T C 0.901 175.543 174.700 -0.096 0.000 1.077 265 T CA 1.154 63.208 62.100 -0.075 0.000 1.095 265 T CB 0.254 69.153 68.868 0.052 0.000 0.987 265 T HN 0.357 nan 8.240 nan 0.000 0.546 266 T N 5.676 120.202 114.554 -0.046 0.000 2.769 266 T HA 0.151 4.501 4.350 -0.000 0.000 0.293 266 T C 0.274 175.001 174.700 0.046 0.000 0.931 266 T CA -0.538 61.531 62.100 -0.052 0.000 1.139 266 T CB 0.193 68.987 68.868 -0.123 0.000 0.881 266 T HN 0.495 nan 8.240 nan 0.000 0.532 267 E N 1.930 122.132 120.200 0.003 0.000 2.371 267 E HA 0.400 4.750 4.350 -0.000 0.000 0.257 267 E C 0.929 177.557 176.600 0.047 0.000 1.134 267 E CA -0.304 56.116 56.400 0.033 0.000 0.919 267 E CB 0.427 30.134 29.700 0.012 0.000 1.025 267 E HN 0.817 nan 8.360 nan 0.000 0.438 268 A N 1.241 124.091 122.820 0.050 0.000 2.704 268 A HA -0.181 4.139 4.320 -0.000 0.000 0.299 268 A C -0.078 177.539 177.584 0.056 0.000 1.507 268 A CA 1.486 53.548 52.037 0.041 0.000 0.776 268 A CB -2.077 16.941 19.000 0.031 0.000 1.027 268 A HN 0.434 nan 8.150 nan 0.000 0.475 269 T N -0.503 114.110 114.554 0.099 0.000 2.916 269 T HA 0.698 5.048 4.350 -0.000 0.000 0.305 269 T C -0.275 174.541 174.700 0.192 0.000 1.119 269 T CA 0.058 62.261 62.100 0.171 0.000 1.008 269 T CB 2.040 71.049 68.868 0.234 0.000 1.129 269 T HN 0.595 nan 8.240 nan 0.000 0.480 270 S N 0.448 116.247 115.700 0.165 0.000 2.634 270 S HA 0.502 4.971 4.470 -0.000 0.000 0.296 270 S C 1.420 176.162 174.600 0.237 0.000 1.104 270 S CA -0.652 57.559 58.200 0.018 0.000 0.920 270 S CB 1.904 65.076 63.200 -0.046 0.000 1.111 270 S HN 0.811 nan 8.310 nan 0.000 0.493 271 S N 1.382 117.123 115.700 0.069 0.000 2.400 271 S HA 0.059 4.529 4.470 -0.000 0.000 0.232 271 S C 1.152 175.900 174.600 0.247 0.000 1.025 271 S CA 1.881 60.259 58.200 0.296 0.000 0.993 271 S CB -1.130 62.186 63.200 0.193 0.000 0.808 271 S HN 1.646 nan 8.310 nan 0.000 0.478 272 G N -0.328 108.605 108.800 0.222 0.000 2.645 272 G HA2 0.281 4.241 3.960 -0.000 0.000 0.239 272 G HA3 0.281 4.241 3.960 -0.000 0.000 0.239 272 G C 0.776 175.805 174.900 0.214 0.000 1.331 272 G CA -0.197 45.024 45.100 0.201 0.000 0.890 272 G HN 1.910 nan 8.290 nan 0.000 0.572 273 G N -2.983 105.906 108.800 0.149 0.000 2.598 273 G HA2 0.249 4.209 3.960 -0.000 0.000 0.244 273 G HA3 0.249 4.209 3.960 -0.000 0.000 0.244 273 G C 1.303 176.262 174.900 0.099 0.000 1.302 273 G CA 2.120 47.263 45.100 0.071 0.000 0.903 273 G HN 2.729 nan 8.290 nan 0.000 0.575 274 T N -3.151 111.364 114.554 -0.066 0.000 2.990 274 T HA 0.466 4.816 4.350 -0.000 0.000 0.249 274 T C 0.457 174.952 174.700 -0.342 0.000 1.039 274 T CA 1.650 63.754 62.100 0.006 0.000 1.036 274 T CB 0.526 69.403 68.868 0.014 0.000 0.994 274 T HN 1.235 nan 8.240 nan 0.000 0.489 275 D N -0.612 119.216 120.400 -0.954 0.000 2.685 275 D HA 0.425 5.065 4.640 -0.000 0.000 0.236 275 D C -1.941 173.702 176.300 -1.096 0.000 1.233 275 D CA -0.542 52.558 54.000 -1.501 0.000 0.760 275 D CB 1.958 42.378 40.800 -0.634 0.000 1.410 275 D HN -0.005 nan 8.370 nan 0.000 0.439 276 V N 4.201 123.534 119.914 -0.969 0.000 2.340 276 V HA 0.384 4.504 4.120 -0.000 0.000 0.277 276 V C -1.651 174.347 176.094 -0.160 0.000 1.017 276 V CA -0.973 61.128 62.300 -0.333 0.000 0.820 276 V CB 1.475 33.248 31.823 -0.083 0.000 1.028 276 V HN 0.512 nan 8.190 nan 0.000 0.436 277 P HA 0.152 nan 4.420 nan 0.000 0.238 277 P C 0.419 177.692 177.300 -0.046 0.000 1.183 277 P CA 0.421 63.478 63.100 -0.072 0.000 0.813 277 P CB 0.750 32.398 31.700 -0.087 0.000 0.944 278 T N 0.166 114.679 114.554 -0.067 0.000 2.886 278 T HA 0.378 4.728 4.350 -0.000 0.000 0.292 278 T C -0.474 174.151 174.700 -0.125 0.000 1.012 278 T CA -0.393 61.642 62.100 -0.109 0.000 0.982 278 T CB 1.562 70.340 68.868 -0.152 0.000 1.018 278 T HN -0.041 nan 8.240 nan 0.000 0.451 279 T N 0.277 114.730 114.554 -0.169 0.000 2.834 279 T HA 0.485 4.835 4.350 -0.000 0.000 0.298 279 T C 1.477 175.964 174.700 -0.355 0.000 0.966 279 T CA 0.171 62.179 62.100 -0.154 0.000 1.141 279 T CB 0.614 69.391 68.868 -0.152 0.000 0.905 279 T HN 1.194 nan 8.240 nan 0.000 0.535 280 G N 1.799 110.469 108.800 -0.217 0.000 2.176 280 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.253 280 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.253 280 G C 0.009 174.267 174.900 -1.071 0.000 0.979 280 G CA -0.054 44.723 45.100 -0.537 0.000 0.641 280 G HN 1.197 nan 8.290 nan 0.000 0.530 281 V N 0.132 119.712 119.914 -0.557 0.000 2.914 281 V HA 0.534 4.654 4.120 -0.000 0.000 0.314 281 V C 0.479 176.602 176.094 0.048 0.000 1.084 281 V CA -1.694 60.403 62.300 -0.339 0.000 0.963 281 V CB 1.686 33.378 31.823 -0.218 0.000 1.025 281 V HN 0.282 nan 8.190 nan 0.000 0.432 282 N N 1.306 120.160 118.700 0.256 0.000 2.329 282 N HA 0.087 4.827 4.740 -0.000 0.000 0.237 282 N C 0.323 175.891 175.510 0.097 0.000 1.258 282 N CA 0.684 53.880 53.050 0.244 0.000 0.866 282 N CB 0.782 39.398 38.487 0.215 0.000 1.102 282 N HN 1.007 nan 8.380 nan 0.000 0.440 283 G N -0.347 108.495 108.800 0.070 0.000 2.537 283 G HA2 0.158 4.118 3.960 -0.000 0.000 0.273 283 G HA3 0.158 4.118 3.960 -0.000 0.000 0.273 283 G C -0.289 174.563 174.900 -0.080 0.000 1.189 283 G CA -0.497 44.570 45.100 -0.055 0.000 0.881 283 G HN 0.404 nan 8.290 nan 0.000 0.535 284 T N 0.717 115.178 114.554 -0.155 0.000 2.734 284 T HA 0.361 4.711 4.350 -0.000 0.000 0.269 284 T C 1.471 176.113 174.700 -0.098 0.000 0.964 284 T CA 1.308 63.335 62.100 -0.122 0.000 1.226 284 T CB -0.076 68.702 68.868 -0.150 0.000 0.910 284 T HN 1.757 nan 8.240 nan 0.000 0.534 285 G N 2.469 111.246 108.800 -0.039 0.000 2.143 285 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.248 285 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.248 285 G C 0.326 175.233 174.900 0.013 0.000 0.991 285 G CA -0.230 44.865 45.100 -0.009 0.000 0.689 285 G HN 1.180 nan 8.290 nan 0.000 0.522 286 A N -0.166 122.665 122.820 0.019 0.000 2.507 286 A HA 0.619 4.939 4.320 -0.000 0.000 0.235 286 A C 1.559 179.188 177.584 0.075 0.000 1.070 286 A CA 1.631 53.706 52.037 0.065 0.000 0.768 286 A CB 0.270 19.330 19.000 0.100 0.000 1.011 286 A HN 1.666 nan 8.150 nan 0.000 0.502 287 T N -1.786 112.826 114.554 0.096 0.000 3.044 287 T HA 0.425 4.775 4.350 -0.000 0.000 0.260 287 T C 0.258 174.997 174.700 0.066 0.000 1.019 287 T CA 0.394 62.538 62.100 0.072 0.000 0.921 287 T CB -0.089 68.820 68.868 0.069 0.000 1.053 287 T HN 0.456 nan 8.240 nan 0.000 0.533 288 S N 0.991 116.751 115.700 0.100 0.000 2.541 288 S HA 0.766 5.236 4.470 -0.000 0.000 0.280 288 S C -0.269 174.350 174.600 0.032 0.000 1.112 288 S CA -0.902 57.316 58.200 0.030 0.000 0.925 288 S CB 1.717 64.933 63.200 0.027 0.000 1.067 288 S HN 0.658 nan 8.310 nan 0.000 0.479 289 A N 3.342 126.102 122.820 -0.100 0.000 2.462 289 A HA 0.281 4.601 4.320 -0.000 0.000 0.243 289 A C 1.398 178.897 177.584 -0.142 0.000 1.076 289 A CA -0.400 51.566 52.037 -0.117 0.000 0.773 289 A CB -0.113 18.738 19.000 -0.249 0.000 1.010 289 A HN 1.133 nan 8.150 nan 0.000 0.493 290 W N 3.694 125.046 121.300 0.087 0.000 2.313 290 W HA -0.275 4.385 4.660 -0.000 0.000 0.293 290 W C 0.917 177.509 176.519 0.121 0.000 1.216 290 W CA 1.512 58.966 57.345 0.181 0.000 1.223 290 W CB -0.803 28.759 29.460 0.170 0.000 1.138 290 W HN 0.869 nan 8.180 nan 0.000 0.535 291 N N 1.243 119.340 118.700 -1.006 0.000 2.467 291 N HA -0.113 4.627 4.740 -0.000 0.000 0.184 291 N C 1.408 176.606 175.510 -0.520 0.000 1.106 291 N CA 0.584 53.042 53.050 -0.985 0.000 0.892 291 N CB -0.723 36.868 38.487 -1.492 0.000 0.969 291 N HN 0.143 nan 8.380 nan 0.000 0.454 292 I N 0.509 120.731 120.570 -0.580 0.000 2.493 292 I HA -0.122 4.048 4.170 -0.000 0.000 0.254 292 I C 0.437 176.175 176.117 -0.631 0.000 1.160 292 I CA 0.881 61.774 61.300 -0.679 0.000 1.445 292 I CB -0.708 36.731 38.000 -0.935 0.000 1.086 292 I HN -0.050 nan 8.210 nan 0.000 0.433 293 F N 0.400 120.331 119.950 -0.032 0.000 2.819 293 F HA 0.215 4.742 4.527 -0.000 0.000 0.294 293 F C 0.823 176.648 175.800 0.042 0.000 1.166 293 F CA -0.340 57.669 58.000 0.014 0.000 1.374 293 F CB -0.675 38.365 39.000 0.066 0.000 0.956 293 F HN -0.259 nan 8.300 nan 0.000 0.509 294 T N 0.587 115.195 114.554 0.089 0.000 2.767 294 T HA 0.339 4.689 4.350 -0.000 0.000 0.288 294 T C 0.454 175.167 174.700 0.022 0.000 0.963 294 T CA -0.538 61.621 62.100 0.099 0.000 1.019 294 T CB 1.046 69.967 68.868 0.088 0.000 0.923 294 T HN 0.328 nan 8.240 nan 0.000 0.468 295 S N 3.138 118.864 115.700 0.043 0.000 2.634 295 S HA 0.287 4.757 4.470 -0.000 0.000 0.261 295 S C 1.508 176.062 174.600 -0.077 0.000 1.271 295 S CA -0.670 57.527 58.200 -0.004 0.000 0.985 295 S CB 0.686 63.936 63.200 0.084 0.000 0.968 295 S HN 0.672 nan 8.310 nan 0.000 0.568 296 K N -0.161 120.101 120.400 -0.230 0.000 2.152 296 K HA -0.071 4.249 4.320 -0.000 0.000 0.206 296 K C 0.532 176.787 176.600 -0.576 0.000 1.048 296 K CA 1.352 57.319 56.287 -0.533 0.000 0.933 296 K CB -0.087 31.812 32.500 -1.002 0.000 0.721 296 K HN 0.815 nan 8.250 nan 0.000 0.447 297 W N 0.569 121.834 121.300 -0.057 0.000 3.223 297 W HA 0.215 4.875 4.660 -0.000 0.000 0.389 297 W C 0.640 177.191 176.519 0.054 0.000 1.118 297 W CA 0.396 57.685 57.345 -0.092 0.000 1.902 297 W CB 0.027 29.282 29.460 -0.341 0.000 1.094 297 W HN 0.310 nan 8.180 nan 0.000 0.666 298 G N 1.447 110.357 108.800 0.183 0.000 2.198 298 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.257 298 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.257 298 G C -0.175 174.785 174.900 0.100 0.000 1.042 298 G CA -0.100 45.093 45.100 0.155 0.000 0.791 298 G HN -0.001 nan 8.290 nan 0.000 0.502 299 V N 0.480 120.452 119.914 0.096 0.000 2.470 299 V HA 0.336 4.456 4.120 -0.000 0.000 0.276 299 V C 1.118 177.259 176.094 0.078 0.000 1.040 299 V CA -0.453 61.871 62.300 0.039 0.000 1.008 299 V CB 1.535 33.386 31.823 0.045 0.000 0.990 299 V HN 0.242 nan 8.190 nan 0.000 0.477 300 V N 5.999 125.937 119.914 0.039 0.000 2.461 300 V HA 0.217 4.337 4.120 -0.000 0.000 0.275 300 V C 0.519 176.770 176.094 0.262 0.000 1.047 300 V CA -0.135 62.292 62.300 0.211 0.000 0.955 300 V CB 0.780 32.730 31.823 0.212 0.000 0.988 300 V HN 1.102 nan 8.190 nan 0.000 0.471 301 Q N 2.586 122.605 119.800 0.366 0.000 2.460 301 Q HA -0.274 4.066 4.340 -0.000 0.000 0.311 301 Q C 1.272 177.393 176.000 0.203 0.000 1.396 301 Q CA 0.601 56.601 55.803 0.328 0.000 0.838 301 Q CB -1.330 27.581 28.738 0.288 0.000 1.140 301 Q HN 1.027 nan 8.270 nan 0.000 0.415 302 A N -0.114 122.820 122.820 0.190 0.000 1.933 302 A HA 0.024 4.344 4.320 -0.000 0.000 0.218 302 A C 1.037 178.689 177.584 0.113 0.000 1.175 302 A CA 1.683 53.781 52.037 0.102 0.000 0.628 302 A CB 0.213 19.241 19.000 0.047 0.000 0.814 302 A HN 0.825 nan 8.150 nan 0.000 0.444 303 S N -5.147 110.598 115.700 0.075 0.000 2.607 303 S HA 0.544 5.014 4.470 -0.000 0.000 0.273 303 S C 0.562 174.951 174.600 -0.351 0.000 1.148 303 S CA 0.298 58.491 58.200 -0.011 0.000 0.833 303 S CB 1.043 64.285 63.200 0.070 0.000 1.130 303 S HN 1.956 nan 8.310 nan 0.000 0.470 304 G N -0.578 107.962 108.800 -0.432 0.000 2.179 304 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.257 304 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.257 304 G C 0.628 175.167 174.900 -0.602 0.000 1.010 304 G CA 0.471 45.201 45.100 -0.617 0.000 0.736 304 G HN 1.059 nan 8.290 nan 0.000 0.513 305 C N -1.931 117.151 119.300 -0.363 0.000 2.605 305 C HA 0.704 5.164 4.460 -0.000 0.000 0.364 305 C C 0.555 175.611 174.990 0.109 0.000 1.656 305 C CA 0.362 59.335 59.018 -0.074 0.000 2.400 305 C CB -0.206 27.521 27.740 -0.021 0.000 2.132 305 C HN 0.382 nan 8.230 nan 0.000 0.668 306 L N -0.612 120.629 121.223 0.030 0.000 2.401 306 L HA 0.449 4.788 4.340 -0.000 0.000 0.266 306 L C -1.359 175.473 176.870 -0.063 0.000 0.991 306 L CA -0.051 54.836 54.840 0.079 0.000 0.818 306 L CB 0.799 42.987 42.059 0.214 0.000 1.321 306 L HN 0.410 nan 8.230 nan 0.000 0.413 307 W N 1.610 122.892 121.300 -0.030 0.000 2.322 307 W HA 0.282 4.942 4.660 -0.000 0.000 0.328 307 W C 0.855 177.204 176.519 -0.283 0.000 1.395 307 W CA 0.241 57.460 57.345 -0.211 0.000 1.267 307 W CB 0.642 29.926 29.460 -0.294 0.000 1.259 307 W HN 0.352 nan 8.180 nan 0.000 0.560 308 T N 4.539 119.060 114.554 -0.054 0.000 2.767 308 T HA 0.254 4.604 4.350 -0.000 0.000 0.284 308 T C -0.309 174.248 174.700 -0.238 0.000 0.973 308 T CA -0.686 61.355 62.100 -0.098 0.000 0.996 308 T CB 0.280 69.217 68.868 0.116 0.000 0.927 308 T HN 0.340 nan 8.240 nan 0.000 0.456 309 W N 3.347 124.473 121.300 -0.292 0.000 2.314 309 W HA 0.400 5.060 4.660 -0.000 0.000 0.339 309 W C 1.249 177.649 176.519 -0.198 0.000 1.293 309 W CA -0.359 56.802 57.345 -0.307 0.000 1.288 309 W CB 0.413 29.716 29.460 -0.263 0.000 1.186 309 W HN 0.941 nan 8.180 nan 0.000 0.566 310 G N 1.535 110.340 108.800 0.007 0.000 2.521 310 G HA2 0.136 4.096 3.960 -0.000 0.000 0.323 310 G HA3 0.136 4.096 3.960 -0.000 0.000 0.323 310 G C -0.501 174.484 174.900 0.141 0.000 1.211 310 G CA -0.792 44.337 45.100 0.048 0.000 0.979 310 G HN 0.470 nan 8.290 nan 0.000 0.490 311 N N -0.198 118.595 118.700 0.155 0.000 2.453 311 N HA 0.177 4.917 4.740 -0.000 0.000 0.270 311 N C -0.550 174.963 175.510 0.004 0.000 1.195 311 N CA -0.097 53.032 53.050 0.131 0.000 0.902 311 N CB 0.290 38.874 38.487 0.162 0.000 1.186 311 N HN 0.278 nan 8.380 nan 0.000 0.510 312 E N -0.119 119.981 120.200 -0.167 0.000 2.266 312 E HA 0.328 4.678 4.350 -0.000 0.000 0.268 312 E C -1.278 175.090 176.600 -0.386 0.000 0.879 312 E CA -0.531 55.816 56.400 -0.088 0.000 0.762 312 E CB 1.178 30.998 29.700 0.200 0.000 1.199 312 E HN 0.049 nan 8.360 nan 0.000 0.422 313 F N 0.514 120.483 119.950 0.031 0.000 2.495 313 F HA 0.767 5.294 4.527 -0.000 0.000 0.327 313 F C 0.899 176.734 175.800 0.058 0.000 1.103 313 F CA -0.118 57.864 58.000 -0.029 0.000 0.949 313 F CB 2.307 41.211 39.000 -0.160 0.000 1.142 313 F HN 0.514 nan 8.300 nan 0.000 0.457 314 G N 0.271 109.238 108.800 0.278 0.000 2.321 314 G HA2 0.543 4.503 3.960 -0.000 0.000 0.296 314 G HA3 0.543 4.503 3.960 -0.000 0.000 0.296 314 G C -0.464 174.471 174.900 0.058 0.000 1.287 314 G CA 0.238 45.362 45.100 0.040 0.000 0.846 314 G HN 1.343 nan 8.290 nan 0.000 0.508 315 G N -1.916 106.787 108.800 -0.162 0.000 2.542 315 G HA2 0.153 4.113 3.960 -0.000 0.000 0.235 315 G HA3 0.153 4.113 3.960 -0.000 0.000 0.235 315 G C 0.277 175.166 174.900 -0.019 0.000 1.286 315 G CA 0.280 45.341 45.100 -0.065 0.000 0.904 315 G HN 1.881 nan 8.290 nan 0.000 0.577 316 V N 2.859 122.780 119.914 0.011 0.000 2.506 316 V HA 0.083 4.203 4.120 -0.000 0.000 0.296 316 V C 0.943 176.992 176.094 -0.074 0.000 1.004 316 V CA 0.372 62.663 62.300 -0.016 0.000 1.150 316 V CB -0.146 31.693 31.823 0.027 0.000 0.911 316 V HN 0.640 nan 8.190 nan 0.000 0.476 317 N N 3.372 122.031 118.700 -0.068 0.000 2.408 317 N HA 0.526 5.266 4.740 -0.000 0.000 0.260 317 N C 0.302 175.751 175.510 -0.101 0.000 1.242 317 N CA 0.153 53.147 53.050 -0.094 0.000 0.959 317 N CB 1.493 39.931 38.487 -0.081 0.000 1.201 317 N HN 0.734 nan 8.380 nan 0.000 0.511 318 G N -1.440 107.288 108.800 -0.120 0.000 2.932 318 G HA2 0.555 4.515 3.960 -0.000 0.000 0.283 318 G HA3 0.555 4.515 3.960 -0.000 0.000 0.283 318 G C -0.796 174.028 174.900 -0.126 0.000 1.336 318 G CA -0.622 44.420 45.100 -0.098 0.000 1.056 318 G HN 0.626 nan 8.290 nan 0.000 0.522 319 A N -0.137 122.619 122.820 -0.106 0.000 2.589 319 A HA 0.178 4.498 4.320 -0.000 0.000 0.265 319 A C 1.354 178.748 177.584 -0.316 0.000 0.973 319 A CA 1.050 52.993 52.037 -0.156 0.000 0.902 319 A CB -0.178 18.755 19.000 -0.110 0.000 0.846 319 A HN 1.027 nan 8.150 nan 0.000 0.489 320 S N 1.823 117.315 115.700 -0.347 0.000 2.967 320 S HA 0.173 4.643 4.470 -0.000 0.000 0.254 320 S C 0.381 174.398 174.600 -0.971 0.000 1.089 320 S CA 0.536 58.375 58.200 -0.601 0.000 1.183 320 S CB -0.872 62.150 63.200 -0.295 0.000 0.848 320 S HN 0.855 nan 8.310 nan 0.000 0.477 321 E N -0.608 119.101 120.200 -0.818 0.000 2.383 321 E HA 0.278 4.628 4.350 -0.000 0.000 0.275 321 E C -1.443 174.949 176.600 -0.348 0.000 0.918 321 E CA -1.127 54.925 56.400 -0.579 0.000 0.764 321 E CB 0.316 29.908 29.700 -0.180 0.000 1.252 321 E HN 0.079 nan 8.360 nan 0.000 0.449 322 Y N 1.420 121.734 120.300 0.022 0.000 2.828 322 Y HA 0.088 4.638 4.550 -0.000 0.000 0.359 322 Y C 0.112 176.017 175.900 0.007 0.000 1.258 322 Y CA 0.539 58.684 58.100 0.074 0.000 1.652 322 Y CB 0.086 38.620 38.460 0.123 0.000 1.232 322 Y HN 0.363 nan 8.280 nan 0.000 0.513 323 T N 2.912 117.542 114.554 0.126 0.000 2.829 323 T HA 0.610 4.960 4.350 -0.000 0.000 0.282 323 T C 0.029 174.781 174.700 0.087 0.000 0.990 323 T CA -0.798 61.349 62.100 0.078 0.000 1.028 323 T CB 1.236 70.124 68.868 0.034 0.000 0.951 323 T HN 0.633 nan 8.240 nan 0.000 0.460 324 A N 3.641 126.498 122.820 0.061 0.000 2.621 324 A HA 0.449 4.769 4.320 -0.000 0.000 0.329 324 A C 0.618 178.222 177.584 0.032 0.000 1.458 324 A CA -0.810 51.249 52.037 0.037 0.000 1.052 324 A CB -0.621 18.390 19.000 0.019 0.000 1.142 324 A HN 0.807 nan 8.150 nan 0.000 0.523 325 N N 0.290 119.015 118.700 0.041 0.000 2.377 325 N HA 0.020 4.760 4.740 -0.000 0.000 0.259 325 N C 0.173 175.706 175.510 0.039 0.000 1.332 325 N CA 0.284 53.370 53.050 0.061 0.000 0.877 325 N CB -0.118 38.437 38.487 0.113 0.000 1.299 325 N HN 0.268 nan 8.380 nan 0.000 0.501 326 T N -3.338 111.172 114.554 -0.073 0.000 3.264 326 T HA 0.407 4.757 4.350 -0.000 0.000 0.257 326 T C 1.129 175.680 174.700 -0.249 0.000 0.976 326 T CA -0.110 61.806 62.100 -0.307 0.000 0.908 326 T CB -0.737 67.889 68.868 -0.402 0.000 1.082 326 T HN 0.403 nan 8.240 nan 0.000 0.567 327 G N 0.742 109.482 108.800 -0.100 0.000 2.356 327 G HA2 0.111 4.071 3.960 -0.000 0.000 0.296 327 G HA3 0.111 4.071 3.960 -0.000 0.000 0.296 327 G C 1.002 175.868 174.900 -0.058 0.000 1.022 327 G CA 0.097 45.163 45.100 -0.056 0.000 0.961 327 G HN 1.921 nan 8.290 nan 0.000 0.510 328 G N -1.426 107.340 108.800 -0.057 0.000 2.149 328 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.235 328 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.235 328 G C 0.519 175.386 174.900 -0.054 0.000 1.018 328 G CA 0.748 45.823 45.100 -0.042 0.000 0.728 328 G HN 1.112 nan 8.290 nan 0.000 0.508 329 R N -0.215 120.232 120.500 -0.088 0.000 2.662 329 R HA 0.505 4.845 4.340 -0.000 0.000 0.396 329 R C 1.050 177.300 176.300 -0.083 0.000 1.096 329 R CA 0.406 56.453 56.100 -0.088 0.000 1.081 329 R CB 0.662 30.890 30.300 -0.120 0.000 1.382 329 R HN 1.459 nan 8.270 nan 0.000 0.580 330 G N 0.016 108.776 108.800 -0.066 0.000 2.422 330 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.607 330 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.607 330 G C -0.881 174.002 174.900 -0.029 0.000 1.270 330 G CA -0.939 44.130 45.100 -0.051 0.000 0.992 330 G HN 0.080 nan 8.290 nan 0.000 0.499 331 S N -1.347 114.356 115.700 0.004 0.000 2.607 331 S HA 0.838 5.308 4.470 -0.000 0.000 0.303 331 S C 0.110 174.820 174.600 0.183 0.000 1.086 331 S CA -0.032 58.221 58.200 0.088 0.000 0.995 331 S CB 1.768 65.034 63.200 0.110 0.000 1.084 331 S HN 1.929 nan 8.310 nan 0.000 0.507 332 V N 0.694 120.725 119.914 0.195 0.000 2.604 332 V HA 0.665 4.785 4.120 -0.000 0.000 0.305 332 V C -1.456 174.714 176.094 0.127 0.000 1.043 332 V CA -0.775 61.621 62.300 0.161 0.000 0.888 332 V CB 1.190 33.050 31.823 0.062 0.000 0.995 332 V HN 0.881 nan 8.190 nan 0.000 0.429 333 Y N 4.378 124.621 120.300 -0.094 0.000 2.328 333 Y HA 0.621 5.171 4.550 -0.000 0.000 0.337 333 Y C 0.790 176.564 175.900 -0.211 0.000 0.966 333 Y CA 0.097 58.011 58.100 -0.310 0.000 1.136 333 Y CB 1.385 39.421 38.460 -0.707 0.000 1.170 333 Y HN 1.567 nan 8.280 nan 0.000 0.470 334 A N 4.343 126.947 122.820 -0.359 0.000 2.610 334 A HA -0.308 4.012 4.320 -0.000 0.000 0.299 334 A C 0.055 177.571 177.584 -0.113 0.000 1.487 334 A CA 1.055 52.973 52.037 -0.199 0.000 0.743 334 A CB -2.063 16.914 19.000 -0.038 0.000 1.070 334 A HN 0.783 nan 8.150 nan 0.000 0.439 335 Q N 0.765 120.483 119.800 -0.137 0.000 2.281 335 Q HA 0.448 4.788 4.340 -0.000 0.000 0.267 335 Q C -1.918 173.978 176.000 -0.172 0.000 1.053 335 Q CA -1.343 54.364 55.803 -0.160 0.000 0.905 335 Q CB 0.600 29.248 28.738 -0.151 0.000 1.195 335 Q HN 0.562 nan 8.270 nan 0.000 0.398 336 P HA 0.089 nan 4.420 nan 0.000 0.271 336 P C -0.942 176.320 177.300 -0.063 0.000 1.218 336 P CA -0.175 62.869 63.100 -0.095 0.000 0.780 336 P CB 0.808 32.483 31.700 -0.042 0.000 0.901 337 A N 2.732 125.507 122.820 -0.075 0.000 2.507 337 A HA 0.414 4.734 4.320 -0.000 0.000 0.235 337 A C 0.581 178.107 177.584 -0.097 0.000 1.070 337 A CA 0.139 52.074 52.037 -0.169 0.000 0.768 337 A CB -0.465 18.425 19.000 -0.183 0.000 1.011 337 A HN 0.652 nan 8.150 nan 0.000 0.502 338 A N 1.016 123.631 122.820 -0.343 0.000 2.309 338 A HA 0.646 4.966 4.320 -0.000 0.000 0.298 338 A C 0.732 177.921 177.584 -0.658 0.000 1.165 338 A CA 0.066 51.676 52.037 -0.711 0.000 0.821 338 A CB 0.101 18.457 19.000 -1.073 0.000 1.102 338 A HN 2.208 nan 8.150 nan 0.000 0.500 339 A N 1.589 123.865 122.820 -0.908 0.000 2.466 339 A HA 0.538 4.858 4.320 -0.000 0.000 0.238 339 A C -0.243 176.560 177.584 -1.300 0.000 1.074 339 A CA 0.319 51.461 52.037 -1.492 0.000 0.774 339 A CB -0.134 17.854 19.000 -1.686 0.000 1.015 339 A HN 0.891 nan 8.150 nan 0.000 0.498 340 L N 1.020 121.289 121.223 -1.589 0.000 2.436 340 L HA 0.601 4.940 4.340 -0.000 0.000 0.268 340 L C -1.294 174.959 176.870 -1.029 0.000 0.974 340 L CA -0.209 53.894 54.840 -1.227 0.000 0.826 340 L CB 1.875 43.141 42.059 -1.322 0.000 1.291 340 L HN 0.673 nan 8.230 nan 0.000 0.406 341 F N 0.410 120.113 119.950 -0.411 0.000 2.556 341 F HA 0.763 5.290 4.527 -0.000 0.000 0.327 341 F C 1.109 176.536 175.800 -0.621 0.000 1.059 341 F CA -0.096 57.483 58.000 -0.702 0.000 0.953 341 F CB 1.953 39.957 39.000 -1.661 0.000 1.227 341 F HN 0.599 nan 8.300 nan 0.000 0.478 342 G N 0.290 108.891 108.800 -0.331 0.000 2.317 342 G HA2 0.230 4.190 3.960 -0.000 0.000 0.227 342 G HA3 0.230 4.190 3.960 -0.000 0.000 0.227 342 G C 0.539 175.091 174.900 -0.579 0.000 1.042 342 G CA 0.039 45.072 45.100 -0.112 0.000 0.623 342 G HN 2.028 nan 8.290 nan 0.000 0.509 343 G N -0.557 107.275 108.800 -1.614 0.000 2.746 343 G HA2 0.476 4.436 3.960 -0.000 0.000 0.685 343 G HA3 0.476 4.436 3.960 -0.000 0.000 0.685 343 G C 0.128 174.071 174.900 -1.595 0.000 1.350 343 G CA 0.830 44.626 45.100 -2.173 0.000 0.837 343 G HN 2.236 nan 8.290 nan 0.000 0.564 344 A N -0.515 121.511 122.820 -1.322 0.000 2.468 344 A HA 0.822 5.142 4.320 -0.000 0.000 0.277 344 A C 0.907 178.223 177.584 -0.446 0.000 1.203 344 A CA 0.472 52.073 52.037 -0.727 0.000 0.932 344 A CB 0.280 18.858 19.000 -0.703 0.000 1.438 344 A HN 2.188 nan 8.150 nan 0.000 0.468 345 W N 0.567 121.735 121.300 -0.219 0.000 2.402 345 W HA -0.127 4.533 4.660 -0.000 0.000 0.286 345 W C 1.234 177.682 176.519 -0.120 0.000 1.221 345 W CA 1.400 58.653 57.345 -0.153 0.000 1.257 345 W CB -0.619 28.808 29.460 -0.055 0.000 1.120 345 W HN 0.724 nan 8.180 nan 0.000 0.551 346 N N 0.399 118.751 118.700 -0.581 0.000 2.494 346 N HA 0.004 4.744 4.740 -0.000 0.000 0.182 346 N C 1.779 177.134 175.510 -0.259 0.000 1.076 346 N CA 0.935 53.769 53.050 -0.360 0.000 0.908 346 N CB -0.782 37.368 38.487 -0.561 0.000 0.967 346 N HN 0.361 nan 8.380 nan 0.000 0.449 347 G N 0.706 109.318 108.800 -0.314 0.000 2.559 347 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.216 347 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.216 347 G C 0.701 175.523 174.900 -0.130 0.000 1.126 347 G CA 1.118 46.077 45.100 -0.235 0.000 0.778 347 G HN 0.563 nan 8.290 nan 0.000 0.543 348 T N -0.545 113.955 114.554 -0.089 0.000 14.209 348 T HA -0.370 3.980 4.350 -0.000 0.000 0.419 348 T C 1.773 176.457 174.700 -0.027 0.000 1.441 348 T CA 3.107 65.187 62.100 -0.034 0.000 2.331 348 T CB -1.662 67.195 68.868 -0.020 0.000 2.756 348 T HN 1.213 nan 8.240 nan 0.000 0.215 349 S N 1.323 117.015 115.700 -0.014 0.000 2.597 349 S HA 0.379 4.849 4.470 -0.000 0.000 0.224 349 S C 2.081 176.681 174.600 -0.000 0.000 0.955 349 S CA 0.685 58.886 58.200 0.002 0.000 0.933 349 S CB -0.405 62.803 63.200 0.012 0.000 0.788 349 S HN 0.627 nan 8.310 nan 0.000 0.488 350 L N 0.829 122.042 121.223 -0.017 0.000 2.156 350 L HA 0.092 4.432 4.340 -0.000 0.000 0.208 350 L C 1.371 178.228 176.870 -0.022 0.000 1.095 350 L CA 0.243 55.085 54.840 0.003 0.000 0.770 350 L CB -0.895 41.177 42.059 0.021 0.000 0.914 350 L HN 0.192 nan 8.230 nan 0.000 0.439 351 S N -0.443 115.196 115.700 -0.101 0.000 2.573 351 S HA 0.489 4.959 4.470 -0.000 0.000 0.277 351 S C 0.428 175.006 174.600 -0.038 0.000 1.346 351 S CA 0.315 58.416 58.200 -0.166 0.000 1.034 351 S CB 0.987 64.039 63.200 -0.247 0.000 0.879 351 S HN 0.489 nan 8.310 nan 0.000 0.528 352 G N 0.487 109.286 108.800 -0.002 0.000 2.320 352 G HA2 0.223 4.183 3.960 -0.000 0.000 0.297 352 G HA3 0.223 4.183 3.960 -0.000 0.000 0.297 352 G C 0.435 175.457 174.900 0.204 0.000 1.344 352 G CA -0.089 45.066 45.100 0.092 0.000 0.851 352 G HN 0.764 nan 8.290 nan 0.000 0.567 353 S N -0.998 114.822 115.700 0.201 0.000 2.469 353 S HA -0.035 4.435 4.470 -0.000 0.000 0.238 353 S C 1.585 176.458 174.600 0.455 0.000 0.998 353 S CA 1.479 59.839 58.200 0.267 0.000 0.957 353 S CB -0.019 63.276 63.200 0.157 0.000 0.764 353 S HN 0.578 nan 8.310 nan 0.000 0.514 354 R N 0.460 121.189 120.500 0.382 0.000 2.509 354 R HA 0.433 4.773 4.340 -0.000 0.000 0.297 354 R C 0.159 176.734 176.300 0.457 0.000 0.951 354 R CA 0.264 56.645 56.100 0.468 0.000 1.103 354 R CB 0.598 31.090 30.300 0.321 0.000 1.283 354 R HN 0.379 nan 8.270 nan 0.000 0.534 355 A N 1.768 124.775 122.820 0.311 0.000 2.545 355 A HA 0.449 4.769 4.320 -0.000 0.000 0.253 355 A C 0.031 177.797 177.584 0.302 0.000 1.074 355 A CA 0.406 52.589 52.037 0.243 0.000 0.760 355 A CB 0.051 19.081 19.000 0.050 0.000 1.005 355 A HN 0.307 nan 8.150 nan 0.000 0.506 356 A N 2.673 125.655 122.820 0.271 0.000 2.408 356 A HA 0.610 4.930 4.320 -0.000 0.000 0.295 356 A C -1.035 176.422 177.584 -0.212 0.000 1.040 356 A CA -0.428 51.570 52.037 -0.066 0.000 0.707 356 A CB 1.144 20.038 19.000 -0.177 0.000 1.235 356 A HN 1.718 nan 8.150 nan 0.000 0.418 357 L N 2.686 123.481 121.223 -0.713 0.000 2.345 357 L HA 0.559 4.899 4.340 -0.000 0.000 0.274 357 L C -0.917 175.541 176.870 -0.688 0.000 0.999 357 L CA -0.152 54.272 54.840 -0.694 0.000 0.849 357 L CB 0.527 41.844 42.059 -1.237 0.000 1.220 357 L HN 0.780 nan 8.230 nan 0.000 0.422 358 W N 4.884 125.978 121.300 -0.344 0.000 2.960 358 W HA 0.071 4.731 4.660 -0.000 0.000 0.442 358 W C 0.126 176.526 176.519 -0.199 0.000 0.774 358 W CA -0.216 56.953 57.345 -0.294 0.000 2.207 358 W CB 0.435 29.767 29.460 -0.215 0.000 1.159 358 W HN 0.815 nan 8.180 nan 0.000 0.845 359 Y N 0.381 120.551 120.300 -0.215 0.000 2.500 359 Y HA 0.197 4.747 4.550 -0.000 0.000 0.284 359 Y C 0.966 176.730 175.900 -0.228 0.000 1.118 359 Y CA 0.625 58.628 58.100 -0.162 0.000 1.241 359 Y CB -0.049 38.328 38.460 -0.137 0.000 1.171 359 Y HN -0.373 nan 8.280 nan 0.000 0.540 360 S N 1.849 117.234 115.700 -0.524 0.000 2.499 360 S HA 0.468 4.938 4.470 -0.000 0.000 0.275 360 S C 0.352 174.455 174.600 -0.828 0.000 1.257 360 S CA -0.281 57.490 58.200 -0.716 0.000 1.050 360 S CB 0.816 63.897 63.200 -0.199 0.000 0.937 360 S HN 0.576 nan 8.310 nan 0.000 0.490 361 G N 2.977 110.820 108.800 -1.594 0.000 2.569 361 G HA2 0.313 4.273 3.960 -0.000 0.000 0.249 361 G HA3 0.313 4.273 3.960 -0.000 0.000 0.249 361 G C -1.442 173.164 174.900 -0.491 0.000 1.216 361 G CA -1.414 43.120 45.100 -0.943 0.000 0.845 361 G HN 0.451 nan 8.290 nan 0.000 0.568 362 P HA -0.103 nan 4.420 nan 0.000 0.226 362 P C 1.361 178.502 177.300 -0.266 0.000 1.146 362 P CA 1.474 64.203 63.100 -0.619 0.000 0.773 362 P CB 0.271 31.379 31.700 -0.986 0.000 0.772 363 S N -2.850 112.914 115.700 0.106 0.000 2.540 363 S HA 0.133 4.603 4.470 -0.000 0.000 0.218 363 S C 0.574 175.486 174.600 0.521 0.000 0.977 363 S CA -0.592 57.830 58.200 0.371 0.000 0.918 363 S CB -0.617 62.814 63.200 0.385 0.000 0.806 363 S HN -0.209 nan 8.310 nan 0.000 0.496 364 F N 3.754 123.861 119.950 0.263 0.000 2.450 364 F HA 0.599 5.126 4.527 -0.000 0.000 0.339 364 F C 1.063 177.163 175.800 0.501 0.000 1.146 364 F CA -1.273 56.948 58.000 0.368 0.000 1.267 364 F CB 0.854 40.160 39.000 0.510 0.000 1.178 364 F HN 0.277 nan 8.300 nan 0.000 0.585 365 S N 2.524 118.481 115.700 0.428 0.000 2.546 365 S HA 0.824 5.294 4.470 -0.000 0.000 0.272 365 S C -1.414 173.048 174.600 -0.230 0.000 1.140 365 S CA -0.582 57.818 58.200 0.334 0.000 0.920 365 S CB 1.029 64.369 63.200 0.234 0.000 1.083 365 S HN 0.341 nan 8.310 nan 0.000 0.476 366 F N 0.773 120.590 119.950 -0.221 0.000 2.668 366 F HA 0.708 5.235 4.527 -0.000 0.000 0.309 366 F C 0.878 176.278 175.800 -0.666 0.000 1.117 366 F CA -0.592 56.955 58.000 -0.755 0.000 0.951 366 F CB 1.909 39.934 39.000 -1.626 0.000 1.323 366 F HN 0.789 nan 8.300 nan 0.000 0.451 367 A N 0.935 123.451 122.820 -0.507 0.000 2.239 367 A HA 0.057 4.376 4.320 -0.000 0.000 0.209 367 A C 0.684 178.259 177.584 -0.014 0.000 1.171 367 A CA 0.843 52.776 52.037 -0.174 0.000 0.768 367 A CB -1.114 17.872 19.000 -0.024 0.000 0.790 367 A HN 0.572 nan 8.150 nan 0.000 0.478 368 F N -3.802 116.153 119.950 0.008 0.000 2.654 368 F HA 0.551 5.078 4.527 -0.000 0.000 0.303 368 F C -0.491 175.441 175.800 0.219 0.000 1.099 368 F CA -1.972 56.016 58.000 -0.019 0.000 1.270 368 F CB -0.274 38.413 39.000 -0.522 0.000 1.024 368 F HN -0.012 nan 8.300 nan 0.000 0.548 369 F N 2.042 122.053 119.950 0.103 0.000 2.361 369 F HA 0.773 5.300 4.527 -0.000 0.000 0.364 369 F C 0.713 176.383 175.800 -0.216 0.000 1.117 369 F CA -1.956 55.945 58.000 -0.165 0.000 1.071 369 F CB 0.939 39.726 39.000 -0.356 0.000 1.188 369 F HN 0.134 nan 8.300 nan 0.000 0.464 370 G N 1.014 109.756 108.800 -0.097 0.000 3.212 370 G HA2 0.856 4.816 3.960 -0.000 0.000 0.188 370 G HA3 0.856 4.816 3.960 -0.000 0.000 0.188 370 G C -1.581 173.056 174.900 -0.439 0.000 1.254 370 G CA -0.558 44.435 45.100 -0.178 0.000 0.957 370 G HN 0.809 nan 8.290 nan 0.000 0.596 371 A N -1.103 121.674 122.820 -0.072 0.000 2.612 371 A HA 0.817 5.137 4.320 -0.000 0.000 0.293 371 A C -0.869 176.814 177.584 0.166 0.000 1.075 371 A CA -0.555 51.508 52.037 0.044 0.000 0.680 371 A CB 1.828 20.916 19.000 0.147 0.000 1.279 371 A HN 0.792 nan 8.150 nan 0.000 0.411 372 R N 0.343 120.950 120.500 0.178 0.000 2.740 372 R HA 0.651 4.991 4.340 -0.000 0.000 0.282 372 R C -0.023 176.378 176.300 0.169 0.000 0.969 372 R CA -0.121 56.090 56.100 0.185 0.000 0.918 372 R CB 2.062 32.494 30.300 0.220 0.000 1.175 372 R HN 1.146 nan 8.270 nan 0.000 0.464 373 G N 1.533 110.417 108.800 0.140 0.000 2.389 373 G HA2 0.522 4.482 3.960 -0.000 0.000 0.317 373 G HA3 0.522 4.482 3.960 -0.000 0.000 0.317 373 G C -0.818 174.177 174.900 0.158 0.000 1.137 373 G CA -0.445 44.730 45.100 0.125 0.000 0.870 373 G HN 0.516 nan 8.290 nan 0.000 0.496 374 V N -1.579 118.435 119.914 0.167 0.000 3.078 374 V HA 0.877 4.997 4.120 -0.000 0.000 0.311 374 V C 0.008 176.218 176.094 0.194 0.000 1.138 374 V CA -0.928 61.511 62.300 0.232 0.000 1.007 374 V CB 1.024 33.008 31.823 0.269 0.000 1.045 374 V HN 1.615 nan 8.190 nan 0.000 0.432 375 C N 0.116 119.572 119.300 0.261 0.000 3.321 375 C HA 0.686 5.146 4.460 -0.000 0.000 0.329 375 C C -0.628 174.542 174.990 0.300 0.000 1.394 375 C CA -0.502 58.638 59.018 0.203 0.000 1.291 375 C CB 1.256 29.067 27.740 0.120 0.000 1.606 375 C HN 0.989 nan 8.230 nan 0.000 0.463 376 D N 0.367 120.901 120.400 0.224 0.000 2.361 376 D HA 0.190 4.830 4.640 -0.000 0.000 0.239 376 D C -0.275 176.275 176.300 0.418 0.000 1.200 376 D CA 0.469 54.629 54.000 0.267 0.000 0.915 376 D CB 0.207 41.098 40.800 0.152 0.000 1.170 376 D HN 0.804 nan 8.370 nan 0.000 0.444 377 H N 0.415 119.655 119.070 0.282 0.000 2.552 377 H HA 0.352 4.907 4.556 -0.000 0.000 0.311 377 H C -0.866 174.542 175.328 0.134 0.000 1.071 377 H CA -0.919 55.326 56.048 0.328 0.000 1.307 377 H CB 0.755 30.559 29.762 0.070 0.000 1.416 377 H HN 0.069 nan 8.280 nan 0.000 0.464 378 L N 6.929 128.211 121.223 0.098 0.000 2.275 378 L HA 0.366 4.706 4.340 -0.000 0.000 0.288 378 L C -0.883 175.853 176.870 -0.223 0.000 1.046 378 L CA -0.198 54.601 54.840 -0.069 0.000 0.805 378 L CB 0.822 42.881 42.059 0.001 0.000 1.193 378 L HN 0.604 nan 8.230 nan 0.000 0.426 379 I N 5.809 126.246 120.570 -0.222 0.000 2.466 379 I HA 0.453 4.622 4.170 -0.000 0.000 0.289 379 I C -0.700 175.424 176.117 0.012 0.000 1.026 379 I CA -0.385 60.847 61.300 -0.113 0.000 1.078 379 I CB 1.542 39.438 38.000 -0.173 0.000 1.249 379 I HN 0.485 nan 8.210 nan 0.000 0.429 380 L N 0.000 121.278 121.223 0.091 0.000 2.949 380 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 380 L CA 0.000 54.893 54.840 0.088 0.000 0.813 380 L CB 0.000 42.113 42.059 0.089 0.000 0.961 380 L HN 0.000 nan 8.230 nan 0.000 0.502