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 1yrr_1_B DATA FIRST_RESID 2 DATA SEQUENCE YALTQGRIFT GHEFLDDHAV VIADGLIKSV CPVAELPPEI EQRSLNGAIL DATA SEQUENCE SPGFIDVQLN GCGGVQFNDT AEAVSVETLE IMQKANEKSG CTNYLPTLIT DATA SEQUENCE TSDELMKQGV RVMREYLAKH PNQALGLHLE GPWLNXXXXX XXXXXXXXXX DATA SEQUENCE XAALVDFLCE NADVITKVTL APEMVPAEVI SKLANAGIVV SAGHSNATLK DATA SEQUENCE EAKAGFRAGI TFATHLYNAM PYITGREPGL AGAILDEADI YCGIIADGLH DATA SEQUENCE VDYANIRNAK RLKGDKLCLV TDATXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXSGSSL TMIEGVRNLV EHCGIALDEV LRMATLYPAR AIGVEKRLGT DATA SEQUENCE LAAGKVANLT AFTPDFKITK TIVNGNEVVT Q VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.899 175.900 -0.002 0.000 1.272 2 Y CA 0.000 58.098 58.100 -0.003 0.000 1.940 2 Y CB 0.000 38.459 38.460 -0.002 0.000 1.050 3 A N 1.907 124.847 122.820 0.200 0.000 2.355 3 A HA 0.787 5.107 4.320 0.000 0.000 0.317 3 A C -1.709 175.990 177.584 0.191 0.000 1.094 3 A CA -0.932 51.165 52.037 0.099 0.000 0.764 3 A CB 1.147 20.177 19.000 0.050 0.000 1.230 3 A HN 0.762 nan 8.150 nan 0.000 0.448 4 L N 2.694 123.997 121.223 0.134 0.000 2.265 4 L HA 0.571 4.911 4.340 0.000 0.000 0.288 4 L C 0.630 177.542 176.870 0.069 0.000 1.058 4 L CA -0.114 54.798 54.840 0.121 0.000 0.809 4 L CB 1.401 43.529 42.059 0.115 0.000 1.179 4 L HN 0.944 nan 8.230 nan 0.000 0.429 5 T N -0.929 113.658 114.554 0.056 0.000 2.838 5 T HA 0.453 4.803 4.350 0.000 0.000 0.292 5 T C -0.284 174.433 174.700 0.028 0.000 1.113 5 T CA -0.759 61.365 62.100 0.040 0.000 1.008 5 T CB 1.729 70.616 68.868 0.032 0.000 1.259 5 T HN 0.562 nan 8.240 nan 0.000 0.520 6 Q N -0.765 119.050 119.800 0.025 0.000 2.481 6 Q HA -0.067 4.273 4.340 0.000 0.000 0.283 6 Q C 0.145 176.148 176.000 0.005 0.000 1.292 6 Q CA 0.763 56.574 55.803 0.013 0.000 0.819 6 Q CB -1.903 26.838 28.738 0.006 0.000 1.202 6 Q HN 1.280 nan 8.270 nan 0.000 0.446 7 G N -0.473 108.336 108.800 0.014 0.000 2.663 7 G HA2 0.589 4.549 3.960 0.000 0.000 0.299 7 G HA3 0.589 4.549 3.960 0.000 0.000 0.299 7 G C -1.385 173.530 174.900 0.025 0.000 1.372 7 G CA -1.146 43.952 45.100 -0.003 0.000 0.781 7 G HN 0.028 nan 8.290 nan 0.000 0.491 8 R N 0.201 120.710 120.500 0.014 0.000 2.216 8 R HA 0.344 4.684 4.340 0.000 0.000 0.332 8 R C -0.441 175.968 176.300 0.183 0.000 1.056 8 R CA -0.181 55.976 56.100 0.094 0.000 0.901 8 R CB 0.842 31.154 30.300 0.019 0.000 1.039 8 R HN 0.322 nan 8.270 nan 0.000 0.456 9 I N 4.187 124.876 120.570 0.198 0.000 2.321 9 I HA 0.176 4.346 4.170 0.000 0.000 0.291 9 I C -0.356 175.839 176.117 0.131 0.000 0.998 9 I CA -0.622 60.756 61.300 0.130 0.000 1.227 9 I CB 0.787 38.821 38.000 0.057 0.000 1.368 9 I HN 0.387 nan 8.210 nan 0.000 0.466 10 F N 6.102 125.971 119.950 -0.136 0.000 2.385 10 F HA 0.247 4.774 4.527 0.000 0.000 0.360 10 F C 1.375 177.004 175.800 -0.285 0.000 1.122 10 F CA -0.772 56.941 58.000 -0.479 0.000 1.090 10 F CB 1.300 39.861 39.000 -0.731 0.000 1.150 10 F HN 0.561 nan 8.300 nan 0.000 0.472 11 T N 1.237 115.232 114.554 -0.932 0.000 3.088 11 T HA 0.298 4.648 4.350 0.000 0.000 0.259 11 T C 1.496 175.619 174.700 -0.961 0.000 1.122 11 T CA 0.690 62.378 62.100 -0.687 0.000 1.095 11 T CB -0.128 68.492 68.868 -0.415 0.000 0.930 11 T HN 1.293 nan 8.240 nan 0.000 0.508 12 G N 0.900 108.561 108.800 -1.897 0.000 2.259 12 G HA2 -0.224 3.736 3.960 0.000 0.000 0.217 12 G HA3 -0.224 3.736 3.960 0.000 0.000 0.217 12 G C 0.826 175.142 174.900 -0.973 0.000 1.001 12 G CA 0.310 44.646 45.100 -1.274 0.000 0.627 12 G HN 0.599 nan 8.290 nan 0.000 0.501 13 H N 1.011 119.746 119.070 -0.559 0.000 3.017 13 H HA 0.286 4.842 4.556 0.000 0.000 0.255 13 H C 1.037 176.278 175.328 -0.145 0.000 0.990 13 H CA 1.288 57.206 56.048 -0.217 0.000 1.205 13 H CB 1.108 30.785 29.762 -0.142 0.000 1.460 13 H HN 0.781 nan 8.280 nan 0.000 0.478 14 E N -0.194 119.883 120.200 -0.203 0.000 2.423 14 E HA 0.329 4.679 4.350 0.000 0.000 0.280 14 E C -1.647 174.905 176.600 -0.080 0.000 1.030 14 E CA -0.839 55.550 56.400 -0.018 0.000 0.812 14 E CB 1.407 31.119 29.700 0.020 0.000 1.313 14 E HN -0.195 nan 8.360 nan 0.000 0.456 15 F N 0.764 120.824 119.950 0.182 0.000 2.399 15 F HA 0.463 4.990 4.527 0.000 0.000 0.334 15 F C -0.184 175.619 175.800 0.005 0.000 1.097 15 F CA -0.446 57.645 58.000 0.152 0.000 1.076 15 F CB 1.193 40.280 39.000 0.145 0.000 1.162 15 F HN 0.236 nan 8.300 nan 0.000 0.495 16 L N 3.826 125.147 121.223 0.164 0.000 2.362 16 L HA 0.467 4.807 4.340 0.000 0.000 0.275 16 L C -0.932 175.983 176.870 0.074 0.000 0.998 16 L CA -0.905 53.907 54.840 -0.048 0.000 0.820 16 L CB 1.778 43.622 42.059 -0.358 0.000 1.270 16 L HN 0.468 nan 8.230 nan 0.000 0.415 17 D N 2.189 122.651 120.400 0.103 0.000 2.198 17 D HA 0.185 4.825 4.640 0.000 0.000 0.247 17 D C -0.319 176.127 176.300 0.243 0.000 1.010 17 D CA -0.208 53.874 54.000 0.137 0.000 0.880 17 D CB 1.819 42.670 40.800 0.085 0.000 1.209 17 D HN 0.551 nan 8.370 nan 0.000 0.451 18 D N 0.684 121.178 120.400 0.156 0.000 2.772 18 D HA -0.199 4.441 4.640 0.000 0.000 0.233 18 D C -0.104 176.244 176.300 0.080 0.000 1.143 18 D CA 1.159 55.219 54.000 0.099 0.000 0.700 18 D CB -1.222 39.610 40.800 0.054 0.000 1.076 18 D HN 0.478 nan 8.370 nan 0.000 0.430 19 H N -0.614 118.468 119.070 0.020 0.000 2.771 19 H HA 0.831 5.387 4.556 0.000 0.000 0.344 19 H C 0.150 175.485 175.328 0.012 0.000 1.260 19 H CA 0.117 56.174 56.048 0.015 0.000 1.276 19 H CB 1.600 31.372 29.762 0.018 0.000 1.881 19 H HN 0.171 nan 8.280 nan 0.000 0.615 20 A N 0.382 123.273 122.820 0.119 0.000 2.498 20 A HA 0.627 4.947 4.320 0.000 0.000 0.298 20 A C -1.507 176.109 177.584 0.053 0.000 1.075 20 A CA -0.600 51.474 52.037 0.062 0.000 0.714 20 A CB 1.298 20.310 19.000 0.021 0.000 1.299 20 A HN 0.383 nan 8.150 nan 0.000 0.407 21 V N 1.888 121.817 119.914 0.026 0.000 2.350 21 V HA 0.399 4.519 4.120 0.000 0.000 0.285 21 V C -0.340 175.720 176.094 -0.056 0.000 1.014 21 V CA -0.507 61.787 62.300 -0.010 0.000 0.831 21 V CB 1.263 33.078 31.823 -0.013 0.000 1.000 21 V HN 0.652 nan 8.190 nan 0.000 0.433 22 V N 6.858 126.726 119.914 -0.078 0.000 2.465 22 V HA 0.502 4.622 4.120 0.000 0.000 0.279 22 V C -0.025 175.950 176.094 -0.199 0.000 1.045 22 V CA -0.261 61.962 62.300 -0.128 0.000 0.938 22 V CB 1.551 33.327 31.823 -0.080 0.000 0.986 22 V HN 0.660 nan 8.190 nan 0.000 0.467 23 I N 3.673 124.026 120.570 -0.362 0.000 2.545 23 I HA 0.826 4.996 4.170 0.000 0.000 0.292 23 I C -0.138 175.773 176.117 -0.343 0.000 1.040 23 I CA -0.525 60.528 61.300 -0.412 0.000 1.068 23 I CB 2.060 39.629 38.000 -0.719 0.000 1.251 23 I HN 0.730 nan 8.210 nan 0.000 0.424 24 A N 3.956 126.665 122.820 -0.185 0.000 2.513 24 A HA 0.481 4.802 4.320 0.000 0.000 0.296 24 A C -0.798 176.751 177.584 -0.058 0.000 1.052 24 A CA -0.495 51.481 52.037 -0.102 0.000 0.714 24 A CB 1.004 19.959 19.000 -0.074 0.000 1.279 24 A HN 0.834 nan 8.150 nan 0.000 0.397 25 D N 1.588 121.972 120.400 -0.027 0.000 2.689 25 D HA -0.198 4.442 4.640 0.000 0.000 0.237 25 D C 1.183 177.475 176.300 -0.014 0.000 1.148 25 D CA 2.512 56.504 54.000 -0.012 0.000 0.656 25 D CB -1.174 39.617 40.800 -0.014 0.000 1.050 25 D HN 2.223 nan 8.370 nan 0.000 0.426 26 G N -0.963 107.832 108.800 -0.009 0.000 2.175 26 G HA2 -0.327 3.634 3.960 0.000 0.000 0.265 26 G HA3 -0.327 3.634 3.960 0.000 0.000 0.265 26 G C 0.342 175.230 174.900 -0.021 0.000 0.979 26 G CA 0.882 45.979 45.100 -0.005 0.000 0.663 26 G HN 0.515 nan 8.290 nan 0.000 0.533 27 L N -0.204 120.995 121.223 -0.040 0.000 2.341 27 L HA 0.605 4.945 4.340 0.000 0.000 0.267 27 L C 0.656 177.483 176.870 -0.071 0.000 1.009 27 L CA -1.442 53.371 54.840 -0.044 0.000 0.819 27 L CB 1.919 43.956 42.059 -0.035 0.000 1.323 27 L HN -0.042 nan 8.230 nan 0.000 0.425 28 I N 2.020 122.552 120.570 -0.063 0.000 2.494 28 I HA -0.010 4.160 4.170 0.000 0.000 0.289 28 I C 1.112 177.193 176.117 -0.060 0.000 1.106 28 I CA 0.225 61.481 61.300 -0.073 0.000 1.369 28 I CB 0.774 38.740 38.000 -0.057 0.000 1.410 28 I HN 0.676 nan 8.210 nan 0.000 0.523 29 K N 4.479 124.836 120.400 -0.072 0.000 2.076 29 K HA -0.011 4.309 4.320 0.000 0.000 0.204 29 K C 0.569 177.144 176.600 -0.040 0.000 1.051 29 K CA 0.799 57.053 56.287 -0.054 0.000 0.949 29 K CB 0.325 32.788 32.500 -0.060 0.000 0.726 29 K HN 0.746 nan 8.250 nan 0.000 0.443 30 S N -1.443 114.232 115.700 -0.042 0.000 2.565 30 S HA 0.456 4.926 4.470 0.000 0.000 0.269 30 S C -1.398 173.194 174.600 -0.014 0.000 1.153 30 S CA -1.092 57.094 58.200 -0.023 0.000 0.835 30 S CB 2.065 65.255 63.200 -0.017 0.000 1.122 30 S HN -0.161 nan 8.310 nan 0.000 0.462 31 V N 1.829 121.749 119.914 0.010 0.000 2.376 31 V HA 0.696 4.816 4.120 0.000 0.000 0.287 31 V C 0.114 176.269 176.094 0.102 0.000 1.015 31 V CA -0.348 61.980 62.300 0.045 0.000 0.834 31 V CB 0.187 32.024 31.823 0.024 0.000 1.001 31 V HN 1.410 nan 8.190 nan 0.000 0.428 32 C N 3.934 123.301 119.300 0.113 0.000 3.171 32 C HA 0.828 5.289 4.460 0.000 0.000 0.308 32 C C -3.092 171.801 174.990 -0.160 0.000 1.334 32 C CA -2.531 56.517 59.018 0.049 0.000 1.473 32 C CB 2.092 29.824 27.740 -0.012 0.000 1.866 32 C HN 0.565 nan 8.230 nan 0.000 0.465 33 P HA 0.099 nan 4.420 nan 0.000 0.266 33 P C 1.004 178.157 177.300 -0.246 0.000 1.195 33 P CA 0.254 63.014 63.100 -0.566 0.000 0.768 33 P CB 0.473 31.959 31.700 -0.356 0.000 0.838 34 V N 2.872 122.674 119.914 -0.186 0.000 2.594 34 V HA -0.276 3.844 4.120 0.000 0.000 0.253 34 V C 2.303 178.356 176.094 -0.069 0.000 1.069 34 V CA 2.455 64.704 62.300 -0.085 0.000 1.082 34 V CB -1.549 30.246 31.823 -0.048 0.000 0.680 34 V HN 0.656 nan 8.190 nan 0.000 0.469 35 A N 0.062 122.833 122.820 -0.081 0.000 1.908 35 A HA -0.234 4.086 4.320 0.000 0.000 0.218 35 A C 2.048 179.603 177.584 -0.049 0.000 1.181 35 A CA 1.685 53.688 52.037 -0.057 0.000 0.627 35 A CB -0.418 18.549 19.000 -0.055 0.000 0.818 35 A HN 0.630 nan 8.150 nan 0.000 0.445 36 E N -0.598 119.565 120.200 -0.062 0.000 2.526 36 E HA 0.029 4.379 4.350 0.000 0.000 0.198 36 E C -0.571 176.008 176.600 -0.035 0.000 1.091 36 E CA -0.417 55.955 56.400 -0.046 0.000 0.880 36 E CB -0.158 29.512 29.700 -0.050 0.000 0.873 36 E HN 0.297 nan 8.360 nan 0.000 0.527 37 L N 2.277 123.480 121.223 -0.034 0.000 2.416 37 L HA 0.142 4.482 4.340 0.000 0.000 0.272 37 L C -2.021 174.840 176.870 -0.015 0.000 1.161 37 L CA -2.141 52.686 54.840 -0.023 0.000 0.845 37 L CB 0.015 42.063 42.059 -0.018 0.000 1.119 37 L HN -0.132 nan 8.230 nan 0.000 0.464 38 P HA 0.146 nan 4.420 nan 0.000 0.266 38 P C -2.528 174.770 177.300 -0.004 0.000 1.195 38 P CA -0.825 62.271 63.100 -0.008 0.000 0.768 38 P CB -0.287 31.410 31.700 -0.006 0.000 0.838 39 P HA 0.100 nan 4.420 nan 0.000 0.271 39 P C 0.294 177.596 177.300 0.003 0.000 1.216 39 P CA 0.217 63.316 63.100 -0.001 0.000 0.771 39 P CB 0.350 32.048 31.700 -0.002 0.000 0.864 40 E N 0.856 121.059 120.200 0.005 0.000 3.916 40 E HA -0.228 4.122 4.350 0.000 0.000 0.331 40 E C -0.011 176.598 176.600 0.015 0.000 0.729 40 E CA 0.177 56.582 56.400 0.008 0.000 1.222 40 E CB -1.344 28.360 29.700 0.006 0.000 1.633 40 E HN 0.496 nan 8.360 nan 0.000 0.437 41 I N 1.819 122.399 120.570 0.016 0.000 2.775 41 I HA -0.072 4.098 4.170 0.000 0.000 0.290 41 I C 0.701 176.840 176.117 0.037 0.000 1.203 41 I CA 0.394 61.710 61.300 0.027 0.000 1.433 41 I CB 0.328 38.340 38.000 0.021 0.000 1.354 41 I HN 0.195 nan 8.210 nan 0.000 0.579 42 E N 7.460 127.694 120.200 0.056 0.000 2.366 42 E HA 0.033 4.383 4.350 0.000 0.000 0.266 42 E C -0.939 175.712 176.600 0.086 0.000 1.015 42 E CA -0.123 56.313 56.400 0.061 0.000 0.906 42 E CB 0.629 30.368 29.700 0.066 0.000 0.979 42 E HN 0.562 nan 8.360 nan 0.000 0.443 43 Q N 3.960 123.794 119.800 0.056 0.000 2.293 43 Q HA 0.373 4.713 4.340 0.000 0.000 0.261 43 Q C -0.719 175.306 176.000 0.041 0.000 0.960 43 Q CA -0.750 55.089 55.803 0.060 0.000 0.882 43 Q CB 1.864 30.623 28.738 0.035 0.000 1.275 43 Q HN 0.377 nan 8.270 nan 0.000 0.445 44 R N 1.494 122.029 120.500 0.058 0.000 2.371 44 R HA 0.287 4.627 4.340 0.000 0.000 0.312 44 R C -0.492 175.822 176.300 0.025 0.000 0.980 44 R CA -0.491 55.617 56.100 0.013 0.000 0.867 44 R CB 1.626 31.902 30.300 -0.040 0.000 1.163 44 R HN 0.468 nan 8.270 nan 0.000 0.492 45 S N 2.583 118.288 115.700 0.008 0.000 2.549 45 S HA 0.095 4.565 4.470 0.000 0.000 0.286 45 S C 1.388 175.989 174.600 0.002 0.000 1.314 45 S CA -0.399 57.805 58.200 0.007 0.000 1.062 45 S CB 0.463 63.662 63.200 -0.001 0.000 0.865 45 S HN 0.619 nan 8.310 nan 0.000 0.498 46 L N 4.034 125.258 121.223 0.002 0.000 2.375 46 L HA 0.174 4.514 4.340 0.000 0.000 0.215 46 L C 1.261 178.118 176.870 -0.022 0.000 1.108 46 L CA 0.151 54.985 54.840 -0.010 0.000 0.830 46 L CB -0.439 41.613 42.059 -0.013 0.000 0.959 46 L HN 0.786 nan 8.230 nan 0.000 0.457 47 N N 0.632 119.321 118.700 -0.017 0.000 2.758 47 N HA -0.194 4.546 4.740 0.000 0.000 0.248 47 N C 0.944 176.435 175.510 -0.032 0.000 1.076 47 N CA 0.676 53.714 53.050 -0.021 0.000 0.696 47 N CB -0.824 37.653 38.487 -0.018 0.000 0.979 47 N HN 0.604 nan 8.380 nan 0.000 0.550 48 G N -1.747 107.031 108.800 -0.037 0.000 2.168 48 G HA2 -0.238 3.722 3.960 0.000 0.000 0.263 48 G HA3 -0.238 3.722 3.960 0.000 0.000 0.263 48 G C 0.358 175.207 174.900 -0.086 0.000 0.977 48 G CA 1.093 46.161 45.100 -0.053 0.000 0.659 48 G HN 1.054 nan 8.290 nan 0.000 0.533 49 A N -0.685 122.080 122.820 -0.092 0.000 2.346 49 A HA 0.707 5.028 4.320 0.000 0.000 0.252 49 A C 0.464 177.920 177.584 -0.213 0.000 1.089 49 A CA 0.066 52.009 52.037 -0.156 0.000 0.797 49 A CB 0.378 19.302 19.000 -0.126 0.000 1.047 49 A HN 0.780 nan 8.150 nan 0.000 0.494 50 I N 0.481 120.801 120.570 -0.417 0.000 2.395 50 I HA 0.289 4.459 4.170 0.000 0.000 0.289 50 I C -0.157 175.715 176.117 -0.409 0.000 1.023 50 I CA 0.027 61.073 61.300 -0.423 0.000 1.350 50 I CB 1.259 38.822 38.000 -0.729 0.000 1.409 50 I HN 0.532 nan 8.210 nan 0.000 0.507 51 L N 6.517 127.669 121.223 -0.118 0.000 2.307 51 L HA 0.686 5.026 4.340 0.000 0.000 0.284 51 L C -0.237 176.671 176.870 0.062 0.000 1.023 51 L CA 0.398 55.213 54.840 -0.042 0.000 0.810 51 L CB 1.517 43.576 42.059 -0.000 0.000 1.231 51 L HN 0.633 nan 8.230 nan 0.000 0.423 52 S N 4.964 120.724 115.700 0.100 0.000 2.599 52 S HA 0.790 5.261 4.470 0.000 0.000 0.287 52 S C -2.785 171.869 174.600 0.091 0.000 1.105 52 S CA -1.546 56.778 58.200 0.205 0.000 0.899 52 S CB 1.805 65.251 63.200 0.409 0.000 1.100 52 S HN 0.475 nan 8.310 nan 0.000 0.482 53 P HA 0.177 nan 4.420 nan 0.000 0.269 53 P C -0.198 177.110 177.300 0.013 0.000 1.211 53 P CA 0.070 63.194 63.100 0.040 0.000 0.781 53 P CB 0.121 31.851 31.700 0.050 0.000 0.877 54 G N 1.472 110.254 108.800 -0.030 0.000 2.441 54 G HA2 0.281 4.241 3.960 0.000 0.000 0.243 54 G HA3 0.281 4.241 3.960 0.000 0.000 0.243 54 G C -0.608 174.310 174.900 0.030 0.000 1.281 54 G CA -0.311 44.723 45.100 -0.111 0.000 0.854 54 G HN 0.211 nan 8.290 nan 0.000 0.560 55 F N 0.287 120.282 119.950 0.075 0.000 2.506 55 F HA 0.351 4.878 4.527 0.000 0.000 0.351 55 F C 0.918 176.754 175.800 0.061 0.000 1.136 55 F CA -0.867 57.169 58.000 0.059 0.000 1.298 55 F CB 0.619 39.645 39.000 0.043 0.000 1.145 55 F HN 0.134 nan 8.300 nan 0.000 0.593 56 I N 2.513 123.234 120.570 0.253 0.000 2.382 56 I HA 0.182 4.352 4.170 0.000 0.000 0.285 56 I C -0.773 175.428 176.117 0.139 0.000 1.007 56 I CA -0.598 60.798 61.300 0.160 0.000 1.142 56 I CB 1.472 39.536 38.000 0.108 0.000 1.289 56 I HN 0.377 nan 8.210 nan 0.000 0.453 57 D N 6.082 126.571 120.400 0.148 0.000 2.427 57 D HA 0.191 4.831 4.640 0.000 0.000 0.226 57 D C 0.708 177.076 176.300 0.113 0.000 1.076 57 D CA -0.379 53.697 54.000 0.127 0.000 0.849 57 D CB 1.832 42.710 40.800 0.129 0.000 1.052 57 D HN 0.361 nan 8.370 nan 0.000 0.515 58 V N 1.960 121.917 119.914 0.072 0.000 3.646 58 V HA 0.245 4.365 4.120 0.000 0.000 0.277 58 V C 0.202 176.307 176.094 0.019 0.000 1.274 58 V CA 0.109 62.402 62.300 -0.011 0.000 1.164 58 V CB -0.521 31.220 31.823 -0.136 0.000 0.926 58 V HN 0.360 nan 8.190 nan 0.000 0.442 59 Q N 1.081 120.953 119.800 0.120 0.000 2.650 59 Q HA 0.661 5.002 4.340 0.000 0.000 0.239 59 Q C -1.690 174.413 176.000 0.173 0.000 0.893 59 Q CA -0.286 55.634 55.803 0.196 0.000 0.755 59 Q CB 1.456 30.327 28.738 0.222 0.000 1.349 59 Q HN 0.492 nan 8.270 nan 0.000 0.461 60 L N 3.456 124.785 121.223 0.178 0.000 2.516 60 L HA 0.630 4.970 4.340 0.000 0.000 0.267 60 L C -0.712 176.222 176.870 0.108 0.000 0.957 60 L CA 0.035 54.944 54.840 0.115 0.000 0.860 60 L CB 1.903 44.018 42.059 0.094 0.000 1.265 60 L HN 0.633 nan 8.230 nan 0.000 0.403 61 N N 2.856 121.602 118.700 0.077 0.000 2.368 61 N HA 0.333 5.073 4.740 0.000 0.000 0.178 61 N C 0.415 175.962 175.510 0.062 0.000 1.021 61 N CA 0.879 53.973 53.050 0.074 0.000 0.875 61 N CB 0.801 39.329 38.487 0.068 0.000 1.020 61 N HN 0.679 nan 8.380 nan 0.000 0.433 62 G N -0.180 108.635 108.800 0.025 0.000 2.632 62 G HA2 0.522 4.482 3.960 0.000 0.000 0.292 62 G HA3 0.522 4.482 3.960 0.000 0.000 0.292 62 G C -1.301 173.579 174.900 -0.032 0.000 1.465 62 G CA -0.413 44.689 45.100 0.004 0.000 0.824 62 G HN 0.364 nan 8.290 nan 0.000 0.509 63 C N -2.020 117.249 119.300 -0.051 0.000 3.275 63 C HA 0.847 5.307 4.460 0.000 0.000 0.340 63 C C 1.244 176.204 174.990 -0.051 0.000 1.366 63 C CA 0.012 58.994 59.018 -0.060 0.000 1.227 63 C CB 1.186 28.864 27.740 -0.104 0.000 1.512 63 C HN 2.877 nan 8.230 nan 0.000 0.461 64 G N 0.022 108.799 108.800 -0.039 0.000 2.203 64 G HA2 0.298 4.258 3.960 0.000 0.000 0.263 64 G HA3 0.298 4.258 3.960 0.000 0.000 0.263 64 G C 1.644 176.538 174.900 -0.010 0.000 1.012 64 G CA 1.600 46.684 45.100 -0.025 0.000 0.749 64 G HN 3.334 nan 8.290 nan 0.000 0.512 65 G N -3.076 105.721 108.800 -0.006 0.000 2.157 65 G HA2 0.128 4.088 3.960 0.000 0.000 0.248 65 G HA3 0.128 4.088 3.960 0.000 0.000 0.248 65 G C 0.808 175.713 174.900 0.009 0.000 0.979 65 G CA 1.348 46.450 45.100 0.003 0.000 0.650 65 G HN 2.389 nan 8.290 nan 0.000 0.529 66 V N -3.526 116.394 119.914 0.010 0.000 3.040 66 V HA 0.930 5.050 4.120 0.000 0.000 0.312 66 V C -0.499 175.617 176.094 0.036 0.000 1.115 66 V CA -1.132 61.184 62.300 0.026 0.000 0.998 66 V CB 2.069 33.915 31.823 0.037 0.000 1.042 66 V HN 0.338 nan 8.190 nan 0.000 0.433 67 Q N 1.819 121.652 119.800 0.055 0.000 2.377 67 Q HA 0.468 4.809 4.340 0.000 0.000 0.271 67 Q C -1.321 174.767 176.000 0.147 0.000 1.077 67 Q CA -0.556 55.299 55.803 0.086 0.000 0.820 67 Q CB 3.054 31.826 28.738 0.057 0.000 1.347 67 Q HN 0.881 nan 8.270 nan 0.000 0.444 68 F N 2.882 122.831 119.950 -0.001 0.000 2.833 68 F HA 0.230 4.757 4.527 0.000 0.000 0.327 68 F C -0.601 175.193 175.800 -0.011 0.000 1.184 68 F CA 0.257 58.257 58.000 -0.000 0.000 1.328 68 F CB -0.387 38.619 39.000 0.011 0.000 1.440 68 F HN 0.449 nan 8.300 nan 0.000 0.569 69 N N -0.095 118.581 118.700 -0.040 0.000 3.382 69 N HA 0.086 4.826 4.740 0.000 0.000 0.299 69 N C -0.074 175.415 175.510 -0.036 0.000 1.346 69 N CA 0.229 53.254 53.050 -0.043 0.000 0.811 69 N CB 0.461 38.956 38.487 0.013 0.000 1.697 69 N HN 0.028 nan 8.380 nan 0.000 0.394 70 D N -1.211 119.171 120.400 -0.030 0.000 4.271 70 D HA -0.215 4.425 4.640 0.000 0.000 0.214 70 D C 0.784 177.064 176.300 -0.034 0.000 1.148 70 D CA 2.943 56.929 54.000 -0.024 0.000 2.322 70 D CB -1.257 39.538 40.800 -0.008 0.000 1.183 70 D HN 0.760 nan 8.370 nan 0.000 0.405 71 T N -3.096 111.436 114.554 -0.038 0.000 2.960 71 T HA 0.760 5.110 4.350 0.000 0.000 0.279 71 T C 1.177 175.839 174.700 -0.063 0.000 1.171 71 T CA 0.872 62.946 62.100 -0.042 0.000 0.952 71 T CB 0.876 69.726 68.868 -0.030 0.000 2.127 71 T HN 0.324 nan 8.240 nan 0.000 0.573 72 A N 0.449 123.233 122.820 -0.060 0.000 1.984 72 A HA 0.261 4.581 4.320 0.000 0.000 0.203 72 A C 1.957 179.490 177.584 -0.085 0.000 1.292 72 A CA 0.884 52.875 52.037 -0.077 0.000 0.782 72 A CB -0.618 18.345 19.000 -0.061 0.000 0.924 72 A HN 0.831 nan 8.150 nan 0.000 0.475 73 E N 1.028 121.193 120.200 -0.057 0.000 2.478 73 E HA 0.205 4.555 4.350 0.000 0.000 0.198 73 E C 1.338 177.911 176.600 -0.045 0.000 1.046 73 E CA 1.051 57.425 56.400 -0.044 0.000 0.870 73 E CB -0.828 28.860 29.700 -0.020 0.000 0.818 73 E HN 0.415 nan 8.360 nan 0.000 0.527 74 A N 0.838 123.619 122.820 -0.065 0.000 2.067 74 A HA 0.019 4.339 4.320 0.000 0.000 0.219 74 A C 1.158 178.665 177.584 -0.129 0.000 1.158 74 A CA 0.642 52.647 52.037 -0.052 0.000 0.661 74 A CB -0.250 18.723 19.000 -0.045 0.000 0.801 74 A HN 0.153 nan 8.150 nan 0.000 0.452 75 V N 2.238 121.979 119.914 -0.289 0.000 2.287 75 V HA 0.395 4.515 4.120 0.000 0.000 0.246 75 V C 0.235 176.237 176.094 -0.153 0.000 1.165 75 V CA 0.575 62.525 62.300 -0.583 0.000 1.088 75 V CB -0.891 30.548 31.823 -0.640 0.000 1.242 75 V HN 0.624 nan 8.190 nan 0.000 0.497 76 S N 2.614 118.380 115.700 0.111 0.000 2.588 76 S HA 0.463 4.933 4.470 0.000 0.000 0.269 76 S C 0.239 175.002 174.600 0.271 0.000 1.157 76 S CA -0.517 57.787 58.200 0.173 0.000 0.824 76 S CB 1.737 65.000 63.200 0.105 0.000 1.126 76 S HN -0.035 nan 8.310 nan 0.000 0.464 77 V N 1.397 121.452 119.914 0.234 0.000 2.427 77 V HA -0.111 4.010 4.120 0.000 0.000 0.248 77 V C 2.734 178.983 176.094 0.258 0.000 1.051 77 V CA 2.415 64.890 62.300 0.293 0.000 1.048 77 V CB -1.044 30.950 31.823 0.284 0.000 0.666 77 V HN 1.030 nan 8.190 nan 0.000 0.456 78 E N -0.010 120.302 120.200 0.187 0.000 2.097 78 E HA -0.254 4.097 4.350 0.000 0.000 0.196 78 E C 2.219 178.899 176.600 0.135 0.000 1.000 78 E CA 1.989 58.477 56.400 0.146 0.000 0.804 78 E CB -0.144 29.620 29.700 0.106 0.000 0.740 78 E HN 0.607 nan 8.360 nan 0.000 0.454 79 T N 1.220 115.868 114.554 0.157 0.000 2.746 79 T HA -0.138 4.212 4.350 0.000 0.000 0.267 79 T C 1.842 176.607 174.700 0.108 0.000 1.039 79 T CA 1.248 63.442 62.100 0.156 0.000 1.142 79 T CB -0.169 68.857 68.868 0.263 0.000 0.866 79 T HN 0.168 nan 8.240 nan 0.000 0.444 80 L N 0.508 121.774 121.223 0.072 0.000 2.141 80 L HA -0.072 4.268 4.340 0.000 0.000 0.209 80 L C 2.663 179.570 176.870 0.061 0.000 1.094 80 L CA 1.305 56.092 54.840 -0.088 0.000 0.763 80 L CB -0.545 41.172 42.059 -0.570 0.000 0.908 80 L HN 0.330 nan 8.230 nan 0.000 0.437 81 E N 0.419 120.705 120.200 0.143 0.000 2.047 81 E HA -0.190 4.160 4.350 0.000 0.000 0.191 81 E C 2.307 178.935 176.600 0.046 0.000 0.987 81 E CA 1.129 57.589 56.400 0.100 0.000 0.799 81 E CB -0.067 29.679 29.700 0.076 0.000 0.752 81 E HN 0.453 nan 8.360 nan 0.000 0.449 82 I N 0.692 121.287 120.570 0.042 0.000 2.226 82 I HA -0.299 3.871 4.170 0.000 0.000 0.245 82 I C 2.478 178.577 176.117 -0.029 0.000 1.100 82 I CA 1.106 62.414 61.300 0.014 0.000 1.374 82 I CB -0.169 37.846 38.000 0.024 0.000 1.057 82 I HN 0.169 nan 8.210 nan 0.000 0.413 83 M N -0.360 119.204 119.600 -0.060 0.000 2.117 83 M HA -0.241 4.239 4.480 0.000 0.000 0.262 83 M C 2.401 178.538 176.300 -0.271 0.000 1.065 83 M CA 1.631 56.804 55.300 -0.213 0.000 1.114 83 M CB -0.377 32.023 32.600 -0.334 0.000 1.361 83 M HN 0.163 nan 8.290 nan 0.000 0.408 84 Q N 1.205 120.949 119.800 -0.093 0.000 2.045 84 Q HA -0.190 4.150 4.340 0.000 0.000 0.206 84 Q C 1.672 177.668 176.000 -0.006 0.000 0.991 84 Q CA 2.030 57.859 55.803 0.044 0.000 0.851 84 Q CB -0.128 28.713 28.738 0.172 0.000 0.911 84 Q HN 0.370 nan 8.270 nan 0.000 0.418 85 K N -0.588 119.806 120.400 -0.009 0.000 2.057 85 K HA -0.037 4.283 4.320 0.000 0.000 0.206 85 K C 2.046 178.635 176.600 -0.018 0.000 1.050 85 K CA 1.125 57.409 56.287 -0.005 0.000 0.935 85 K CB -0.310 32.190 32.500 0.001 0.000 0.715 85 K HN 0.297 nan 8.250 nan 0.000 0.439 86 A N 1.875 124.670 122.820 -0.042 0.000 1.877 86 A HA -0.205 4.115 4.320 0.000 0.000 0.216 86 A C 1.792 179.348 177.584 -0.046 0.000 1.186 86 A CA 1.724 53.734 52.037 -0.044 0.000 0.620 86 A CB -0.564 18.401 19.000 -0.058 0.000 0.822 86 A HN 0.222 nan 8.150 nan 0.000 0.443 87 N N 0.177 118.826 118.700 -0.085 0.000 2.104 87 N HA -0.167 4.573 4.740 0.000 0.000 0.190 87 N C 1.579 177.091 175.510 0.003 0.000 1.024 87 N CA 1.695 54.710 53.050 -0.059 0.000 0.853 87 N CB -0.476 37.948 38.487 -0.106 0.000 1.008 87 N HN 0.691 nan 8.380 nan 0.000 0.424 88 E N 0.706 120.908 120.200 0.005 0.000 2.160 88 E HA -0.119 4.231 4.350 0.000 0.000 0.195 88 E C 1.592 178.203 176.600 0.018 0.000 0.991 88 E CA 0.908 57.318 56.400 0.015 0.000 0.810 88 E CB -0.028 29.682 29.700 0.017 0.000 0.742 88 E HN 0.390 nan 8.360 nan 0.000 0.466 89 K N 0.400 120.811 120.400 0.018 0.000 2.360 89 K HA -0.061 4.259 4.320 0.000 0.000 0.201 89 K C 1.558 178.186 176.600 0.047 0.000 1.046 89 K CA 1.269 57.573 56.287 0.028 0.000 0.945 89 K CB 0.091 32.604 32.500 0.021 0.000 0.750 89 K HN 0.073 nan 8.250 nan 0.000 0.464 90 S N -1.333 114.402 115.700 0.059 0.000 2.664 90 S HA 0.303 4.773 4.470 0.000 0.000 0.245 90 S C 1.000 175.701 174.600 0.167 0.000 1.019 90 S CA -0.070 58.191 58.200 0.102 0.000 0.996 90 S CB 0.854 64.103 63.200 0.082 0.000 0.878 90 S HN 0.370 nan 8.310 nan 0.000 0.493 91 G N 0.507 109.346 108.800 0.065 0.000 2.179 91 G HA2 -0.297 3.663 3.960 0.000 0.000 0.260 91 G HA3 -0.297 3.663 3.960 0.000 0.000 0.260 91 G C 0.304 175.118 174.900 -0.144 0.000 0.977 91 G CA -0.079 44.950 45.100 -0.118 0.000 0.641 91 G HN 1.019 nan 8.290 nan 0.000 0.533 92 C N 2.815 122.169 119.300 0.090 0.000 2.281 92 C HA 0.686 5.146 4.460 0.000 0.000 0.336 92 C C 2.132 177.175 174.990 0.089 0.000 1.217 92 C CA 0.836 59.944 59.018 0.150 0.000 1.730 92 C CB -0.437 27.412 27.740 0.181 0.000 2.338 92 C HN 0.746 nan 8.230 nan 0.000 0.521 93 T N 1.972 116.574 114.554 0.079 0.000 3.065 93 T HA 0.190 4.541 4.350 0.000 0.000 0.252 93 T C 0.240 175.025 174.700 0.140 0.000 1.099 93 T CA 0.314 62.465 62.100 0.084 0.000 1.063 93 T CB -0.326 68.568 68.868 0.043 0.000 0.948 93 T HN 0.765 nan 8.240 nan 0.000 0.506 94 N N 0.560 119.365 118.700 0.175 0.000 2.308 94 N HA 0.587 5.327 4.740 0.000 0.000 0.283 94 N C -1.700 173.952 175.510 0.236 0.000 1.105 94 N CA -1.054 52.094 53.050 0.163 0.000 0.840 94 N CB 2.121 40.657 38.487 0.081 0.000 1.633 94 N HN 0.503 nan 8.380 nan 0.000 0.476 95 Y N -1.000 119.295 120.300 -0.008 0.000 2.689 95 Y HA 0.652 5.202 4.550 0.000 0.000 0.333 95 Y C -2.184 173.676 175.900 -0.067 0.000 1.208 95 Y CA -1.316 56.767 58.100 -0.029 0.000 1.055 95 Y CB 1.296 39.737 38.460 -0.032 0.000 1.304 95 Y HN 0.252 nan 8.280 nan 0.000 0.455 96 L N 3.893 125.081 121.223 -0.059 0.000 2.316 96 L HA 0.516 4.857 4.340 0.000 0.000 0.280 96 L C -2.613 174.271 176.870 0.023 0.000 1.006 96 L CA -2.051 52.697 54.840 -0.153 0.000 0.836 96 L CB 2.024 44.039 42.059 -0.074 0.000 1.221 96 L HN 0.415 nan 8.230 nan 0.000 0.418 97 P HA 0.093 nan 4.420 nan 0.000 0.275 97 P C -0.479 176.841 177.300 0.034 0.000 1.227 97 P CA -0.202 62.889 63.100 -0.015 0.000 0.781 97 P CB 1.043 32.486 31.700 -0.430 0.000 0.906 98 T N 3.693 118.304 114.554 0.094 0.000 2.780 98 T HA 0.284 4.634 4.350 0.000 0.000 0.294 98 T C 0.004 174.782 174.700 0.130 0.000 0.949 98 T CA -0.032 62.081 62.100 0.020 0.000 1.074 98 T CB 0.088 68.922 68.868 -0.058 0.000 0.910 98 T HN 0.228 nan 8.240 nan 0.000 0.501 99 L N 6.077 127.351 121.223 0.085 0.000 2.295 99 L HA 0.574 4.914 4.340 0.000 0.000 0.281 99 L C -0.421 176.425 176.870 -0.040 0.000 1.018 99 L CA -0.879 54.019 54.840 0.097 0.000 0.841 99 L CB 0.530 42.680 42.059 0.151 0.000 1.218 99 L HN 0.707 nan 8.230 nan 0.000 0.424 100 I N 3.771 124.306 120.570 -0.060 0.000 2.291 100 I HA 0.624 4.794 4.170 0.000 0.000 0.290 100 I C -0.657 175.402 176.117 -0.097 0.000 1.050 100 I CA 0.407 61.649 61.300 -0.097 0.000 1.245 100 I CB 0.889 38.829 38.000 -0.100 0.000 1.405 100 I HN 0.710 nan 8.210 nan 0.000 0.478 101 T N 3.008 117.495 114.554 -0.113 0.000 2.840 101 T HA 0.384 4.734 4.350 0.000 0.000 0.317 101 T C 0.376 174.987 174.700 -0.147 0.000 1.401 101 T CA 0.107 62.136 62.100 -0.118 0.000 1.028 101 T CB 1.678 70.480 68.868 -0.109 0.000 1.317 101 T HN 0.687 nan 8.240 nan 0.000 0.495 102 T N -0.717 113.752 114.554 -0.141 0.000 3.129 102 T HA 0.346 4.696 4.350 0.000 0.000 0.267 102 T C 0.674 175.288 174.700 -0.144 0.000 1.018 102 T CA -0.058 61.942 62.100 -0.167 0.000 0.903 102 T CB 0.137 68.915 68.868 -0.149 0.000 1.067 102 T HN 0.485 nan 8.240 nan 0.000 0.549 103 S N 1.133 116.758 115.700 -0.126 0.000 2.416 103 S HA 0.238 4.708 4.470 0.000 0.000 0.287 103 S C 0.661 175.181 174.600 -0.132 0.000 1.139 103 S CA -0.523 57.607 58.200 -0.116 0.000 1.058 103 S CB 0.380 63.520 63.200 -0.100 0.000 0.967 103 S HN 0.197 nan 8.310 nan 0.000 0.495 104 D N 3.629 123.943 120.400 -0.143 0.000 2.126 104 D HA -0.131 4.509 4.640 0.000 0.000 0.190 104 D C 1.815 177.992 176.300 -0.205 0.000 1.001 104 D CA 1.474 55.361 54.000 -0.187 0.000 0.841 104 D CB 0.053 40.739 40.800 -0.190 0.000 0.949 104 D HN 0.659 nan 8.370 nan 0.000 0.446 105 E N -0.082 120.022 120.200 -0.160 0.000 2.085 105 E HA -0.162 4.188 4.350 0.000 0.000 0.194 105 E C 2.165 178.698 176.600 -0.113 0.000 0.994 105 E CA 0.381 56.698 56.400 -0.137 0.000 0.801 105 E CB -0.377 29.263 29.700 -0.101 0.000 0.743 105 E HN 0.237 nan 8.360 nan 0.000 0.453 106 L N 0.390 121.550 121.223 -0.106 0.000 2.141 106 L HA -0.064 4.276 4.340 0.000 0.000 0.209 106 L C 2.205 179.028 176.870 -0.077 0.000 1.094 106 L CA 1.348 56.129 54.840 -0.098 0.000 0.763 106 L CB -0.341 41.653 42.059 -0.108 0.000 0.908 106 L HN 0.080 nan 8.230 nan 0.000 0.437 107 M N -1.165 118.392 119.600 -0.072 0.000 2.132 107 M HA -0.188 4.292 4.480 0.000 0.000 0.263 107 M C 2.121 178.465 176.300 0.074 0.000 1.065 107 M CA 1.527 56.828 55.300 0.002 0.000 1.122 107 M CB -0.314 32.284 32.600 -0.002 0.000 1.365 107 M HN 0.101 nan 8.290 nan 0.000 0.411 108 K N 0.201 120.575 120.400 -0.042 0.000 2.147 108 K HA -0.235 4.085 4.320 0.000 0.000 0.205 108 K C 2.048 178.703 176.600 0.091 0.000 1.049 108 K CA 1.453 57.758 56.287 0.029 0.000 0.936 108 K CB -0.232 32.164 32.500 -0.174 0.000 0.722 108 K HN 0.438 nan 8.250 nan 0.000 0.446 109 Q N 0.334 120.146 119.800 0.020 0.000 2.083 109 Q HA -0.097 4.243 4.340 0.000 0.000 0.198 109 Q C 2.094 178.124 176.000 0.049 0.000 0.969 109 Q CA 1.574 57.387 55.803 0.018 0.000 0.838 109 Q CB -0.160 28.557 28.738 -0.035 0.000 0.900 109 Q HN 0.324 nan 8.270 nan 0.000 0.436 110 G N 0.355 109.182 108.800 0.046 0.000 2.442 110 G HA2 -0.222 3.738 3.960 0.000 0.000 0.219 110 G HA3 -0.222 3.738 3.960 0.000 0.000 0.219 110 G C 1.417 176.429 174.900 0.186 0.000 1.141 110 G CA 0.997 46.171 45.100 0.123 0.000 0.763 110 G HN 0.286 nan 8.290 nan 0.000 0.554 111 V N 2.026 122.042 119.914 0.170 0.000 2.295 111 V HA -0.210 3.910 4.120 0.000 0.000 0.246 111 V C 3.014 179.186 176.094 0.129 0.000 1.049 111 V CA 2.525 64.917 62.300 0.154 0.000 1.024 111 V CB -0.473 31.467 31.823 0.194 0.000 0.648 111 V HN 0.620 nan 8.190 nan 0.000 0.447 112 R N 0.385 120.964 120.500 0.132 0.000 2.115 112 R HA -0.064 4.276 4.340 0.000 0.000 0.230 112 R C 1.869 178.239 176.300 0.115 0.000 1.111 112 R CA 1.669 57.833 56.100 0.107 0.000 0.976 112 R CB -1.500 28.856 30.300 0.094 0.000 0.870 112 R HN 0.287 nan 8.270 nan 0.000 0.445 113 V N 1.026 121.022 119.914 0.138 0.000 2.343 113 V HA -0.204 3.916 4.120 0.000 0.000 0.247 113 V C 2.382 178.597 176.094 0.202 0.000 1.051 113 V CA 2.081 64.487 62.300 0.176 0.000 1.036 113 V CB -0.489 31.461 31.823 0.212 0.000 0.654 113 V HN 0.345 nan 8.190 nan 0.000 0.451 114 M N -0.053 119.654 119.600 0.179 0.000 2.117 114 M HA -0.158 4.322 4.480 0.000 0.000 0.262 114 M C 2.217 178.606 176.300 0.149 0.000 1.065 114 M CA 1.866 57.245 55.300 0.131 0.000 1.114 114 M CB -0.579 32.064 32.600 0.073 0.000 1.361 114 M HN 0.092 nan 8.290 nan 0.000 0.408 115 R N -0.447 120.121 120.500 0.113 0.000 2.091 115 R HA -0.159 4.182 4.340 0.000 0.000 0.238 115 R C 2.014 178.369 176.300 0.092 0.000 1.136 115 R CA 1.643 57.793 56.100 0.084 0.000 0.959 115 R CB -0.163 30.173 30.300 0.060 0.000 0.856 115 R HN 0.409 nan 8.270 nan 0.000 0.437 116 E N -0.600 119.669 120.200 0.115 0.000 2.072 116 E HA -0.195 4.155 4.350 0.000 0.000 0.190 116 E C 1.651 178.320 176.600 0.115 0.000 0.982 116 E CA 0.902 57.359 56.400 0.096 0.000 0.803 116 E CB -0.357 29.406 29.700 0.105 0.000 0.755 116 E HN 0.406 nan 8.360 nan 0.000 0.453 117 Y N 1.645 121.988 120.300 0.072 0.000 2.128 117 Y HA -0.216 4.335 4.550 0.000 0.000 0.284 117 Y C 2.237 178.186 175.900 0.081 0.000 1.154 117 Y CA 1.545 59.714 58.100 0.114 0.000 1.149 117 Y CB -0.360 38.158 38.460 0.097 0.000 0.976 117 Y HN -0.057 nan 8.280 nan 0.000 0.505 118 L N -0.325 121.004 121.223 0.177 0.000 2.079 118 L HA -0.259 4.081 4.340 0.000 0.000 0.210 118 L C 2.734 179.573 176.870 -0.052 0.000 1.081 118 L CA 1.170 56.052 54.840 0.070 0.000 0.752 118 L CB -0.890 41.223 42.059 0.090 0.000 0.896 118 L HN 0.395 nan 8.230 nan 0.000 0.433 119 A N -0.345 122.442 122.820 -0.055 0.000 1.968 119 A HA -0.211 4.109 4.320 0.000 0.000 0.217 119 A C 2.377 179.858 177.584 -0.172 0.000 1.169 119 A CA 1.572 53.558 52.037 -0.085 0.000 0.638 119 A CB -0.282 18.685 19.000 -0.055 0.000 0.812 119 A HN 0.311 nan 8.150 nan 0.000 0.446 120 K N -1.537 118.695 120.400 -0.280 0.000 2.305 120 K HA -0.036 4.284 4.320 0.000 0.000 0.199 120 K C -0.406 175.722 176.600 -0.788 0.000 1.047 120 K CA 0.601 56.570 56.287 -0.531 0.000 0.976 120 K CB 0.111 32.260 32.500 -0.585 0.000 0.765 120 K HN 0.532 nan 8.250 nan 0.000 0.474 121 H N 0.564 119.410 119.070 -0.372 0.000 2.596 121 H HA 0.227 4.783 4.556 0.000 0.000 0.240 121 H C -2.711 172.455 175.328 -0.270 0.000 1.406 121 H CA -2.077 53.717 56.048 -0.424 0.000 1.504 121 H CB 1.236 30.446 29.762 -0.920 0.000 1.688 121 H HN 0.153 nan 8.280 nan 0.000 0.546 122 P HA 0.046 nan 4.420 nan 0.000 0.275 122 P C 0.246 177.560 177.300 0.023 0.000 1.228 122 P CA -0.112 62.980 63.100 -0.015 0.000 0.786 122 P CB 0.880 32.565 31.700 -0.024 0.000 0.927 123 N N 0.273 118.991 118.700 0.030 0.000 2.758 123 N HA -0.165 4.575 4.740 0.000 0.000 0.248 123 N C 0.249 175.795 175.510 0.060 0.000 1.076 123 N CA 0.892 53.962 53.050 0.034 0.000 0.696 123 N CB -1.275 37.225 38.487 0.023 0.000 0.979 123 N HN 0.633 nan 8.380 nan 0.000 0.550 124 Q N -0.262 119.594 119.800 0.094 0.000 2.964 124 Q HA 0.581 4.921 4.340 0.000 0.000 0.209 124 Q C -0.099 175.934 176.000 0.056 0.000 1.114 124 Q CA -0.159 55.728 55.803 0.141 0.000 0.368 124 Q CB 0.107 28.967 28.738 0.203 0.000 5.277 124 Q HN 0.276 nan 8.270 nan 0.000 0.295 125 A N 1.472 124.281 122.820 -0.017 0.000 2.522 125 A HA 0.177 4.497 4.320 0.000 0.000 0.256 125 A C 0.538 177.937 177.584 -0.309 0.000 1.086 125 A CA 0.271 51.887 52.037 -0.701 0.000 0.763 125 A CB -0.287 17.978 19.000 -1.226 0.000 1.024 125 A HN 0.530 nan 8.150 nan 0.000 0.502 126 L N 2.483 123.518 121.223 -0.313 0.000 2.416 126 L HA 0.343 4.683 4.340 0.000 0.000 0.216 126 L C 1.267 178.063 176.870 -0.123 0.000 1.098 126 L CA 0.845 55.601 54.840 -0.141 0.000 0.840 126 L CB -0.150 41.842 42.059 -0.113 0.000 0.981 126 L HN 0.926 nan 8.230 nan 0.000 0.462 127 G N -0.779 107.909 108.800 -0.186 0.000 2.321 127 G HA2 0.225 4.185 3.960 0.000 0.000 0.298 127 G HA3 0.225 4.185 3.960 0.000 0.000 0.298 127 G C -1.613 173.197 174.900 -0.150 0.000 1.385 127 G CA -0.911 44.111 45.100 -0.130 0.000 0.856 127 G HN -0.169 nan 8.290 nan 0.000 0.584 128 L N 0.673 121.853 121.223 -0.073 0.000 2.395 128 L HA 0.416 4.756 4.340 0.000 0.000 0.269 128 L C 0.380 177.281 176.870 0.052 0.000 1.133 128 L CA -0.676 54.155 54.840 -0.015 0.000 0.812 128 L CB 1.265 43.360 42.059 0.059 0.000 1.125 128 L HN 0.744 nan 8.230 nan 0.000 0.452 129 H N 4.393 123.441 119.070 -0.037 0.000 2.673 129 H HA 0.377 4.933 4.556 0.000 0.000 0.293 129 H C -1.031 174.318 175.328 0.034 0.000 1.065 129 H CA -0.935 55.104 56.048 -0.015 0.000 1.236 129 H CB 0.798 30.549 29.762 -0.019 0.000 1.389 129 H HN 0.442 nan 8.280 nan 0.000 0.481 130 L N 5.092 126.457 121.223 0.238 0.000 2.281 130 L HA 0.224 4.564 4.340 0.000 0.000 0.285 130 L C 0.131 177.020 176.870 0.032 0.000 1.074 130 L CA 0.025 54.913 54.840 0.080 0.000 0.817 130 L CB 1.194 43.309 42.059 0.093 0.000 1.168 130 L HN 0.661 nan 8.230 nan 0.000 0.434 131 E N 3.060 123.174 120.200 -0.144 0.000 2.183 131 E HA 0.570 4.921 4.350 0.000 0.000 0.250 131 E C -0.288 176.247 176.600 -0.107 0.000 0.901 131 E CA -0.345 55.983 56.400 -0.120 0.000 0.741 131 E CB 1.368 30.925 29.700 -0.237 0.000 1.182 131 E HN 0.806 nan 8.360 nan 0.000 0.425 132 G N 3.498 112.247 108.800 -0.085 0.000 2.326 132 G HA2 -0.059 3.901 3.960 0.000 0.000 0.413 132 G HA3 -0.059 3.901 3.960 0.000 0.000 0.413 132 G C -2.775 171.917 174.900 -0.347 0.000 1.444 132 G CA -0.818 44.174 45.100 -0.180 0.000 1.002 132 G HN 0.289 nan 8.290 nan 0.000 0.649 133 P HA 0.199 nan 4.420 nan 0.000 0.264 133 P C 0.157 177.268 177.300 -0.315 0.000 1.259 133 P CA 0.287 63.107 63.100 -0.467 0.000 0.841 133 P CB 0.291 31.652 31.700 -0.566 0.000 1.232 134 W N 1.712 123.026 121.300 0.023 0.000 1.694 134 W HA 0.332 4.992 4.660 0.000 0.000 0.425 134 W C 0.019 176.561 176.519 0.039 0.000 0.615 134 W CA -0.213 57.148 57.345 0.028 0.000 2.237 134 W CB -0.648 28.833 29.460 0.034 0.000 1.478 134 W HN -0.093 nan 8.180 nan 0.000 0.427 135 L N 1.452 122.770 121.223 0.159 0.000 2.352 135 L HA 0.439 4.779 4.340 0.000 0.000 0.269 135 L C 0.547 177.487 176.870 0.116 0.000 1.034 135 L CA -0.677 54.243 54.840 0.133 0.000 0.806 135 L CB 1.155 43.236 42.059 0.037 0.000 1.244 135 L HN -0.064 nan 8.230 nan 0.000 0.447 154 A N -0.222 122.660 122.820 0.103 0.000 1.902 154 A HA 0.125 4.445 4.320 0.000 0.000 0.217 154 A C 2.045 179.720 177.584 0.152 0.000 1.181 154 A CA 2.039 54.136 52.037 0.101 0.000 0.623 154 A CB -0.691 18.343 19.000 0.056 0.000 0.818 154 A HN 1.199 nan 8.150 nan 0.000 0.443 155 L N 0.152 121.469 121.223 0.158 0.000 1.990 155 L HA -0.176 4.164 4.340 0.000 0.000 0.213 155 L C 2.473 179.526 176.870 0.305 0.000 1.072 155 L CA 2.191 57.156 54.840 0.209 0.000 0.755 155 L CB -0.640 41.526 42.059 0.178 0.000 0.889 155 L HN 0.195 nan 8.230 nan 0.000 0.432 156 V N -0.200 119.894 119.914 0.300 0.000 2.287 156 V HA -0.323 3.797 4.120 0.000 0.000 0.248 156 V C 2.256 178.460 176.094 0.184 0.000 1.053 156 V CA 2.059 64.514 62.300 0.259 0.000 1.027 156 V CB -0.911 31.004 31.823 0.152 0.000 0.646 156 V HN 0.447 nan 8.190 nan 0.000 0.447 157 D N -0.593 119.901 120.400 0.157 0.000 2.144 157 D HA -0.156 4.484 4.640 0.000 0.000 0.199 157 D C 1.821 178.196 176.300 0.124 0.000 0.984 157 D CA 1.130 55.199 54.000 0.115 0.000 0.834 157 D CB -0.364 40.496 40.800 0.100 0.000 0.955 157 D HN 0.473 nan 8.370 nan 0.000 0.465 158 F N 1.310 121.295 119.950 0.059 0.000 2.102 158 F HA -0.131 4.396 4.527 0.000 0.000 0.298 158 F C 1.983 177.814 175.800 0.051 0.000 1.105 158 F CA 1.201 59.230 58.000 0.047 0.000 1.239 158 F CB -0.287 38.738 39.000 0.042 0.000 0.991 158 F HN -0.113 nan 8.300 nan 0.000 0.474 159 L N -0.714 120.566 121.223 0.094 0.000 2.046 159 L HA -0.299 4.041 4.340 0.000 0.000 0.208 159 L C 2.693 179.520 176.870 -0.071 0.000 1.077 159 L CA 1.409 56.254 54.840 0.009 0.000 0.747 159 L CB -1.242 40.920 42.059 0.172 0.000 0.896 159 L HN 0.293 nan 8.230 nan 0.000 0.432 160 C N -0.265 119.027 119.300 -0.014 0.000 2.413 160 C HA -0.174 4.286 4.460 0.000 0.000 0.276 160 C C 2.748 177.693 174.990 -0.076 0.000 1.236 160 C CA 0.747 59.751 59.018 -0.024 0.000 1.735 160 C CB -0.707 27.039 27.740 0.010 0.000 2.031 160 C HN 0.503 nan 8.230 nan 0.000 0.474 161 E N 0.384 120.513 120.200 -0.119 0.000 2.160 161 E HA -0.152 4.198 4.350 0.000 0.000 0.195 161 E C 0.916 177.401 176.600 -0.191 0.000 0.991 161 E CA 0.823 57.137 56.400 -0.143 0.000 0.810 161 E CB -0.099 29.506 29.700 -0.159 0.000 0.742 161 E HN 0.637 nan 8.360 nan 0.000 0.466 162 N N -0.506 118.022 118.700 -0.287 0.000 2.321 162 N HA 0.116 4.856 4.740 0.000 0.000 0.242 162 N C 0.653 176.076 175.510 -0.145 0.000 1.141 162 N CA 0.170 53.062 53.050 -0.265 0.000 0.864 162 N CB 1.081 39.285 38.487 -0.472 0.000 1.100 162 N HN 0.058 nan 8.380 nan 0.000 0.510 163 A N 1.324 124.083 122.820 -0.102 0.000 2.024 163 A HA -0.195 4.125 4.320 0.000 0.000 0.220 163 A C 1.839 179.393 177.584 -0.049 0.000 1.164 163 A CA 1.566 53.567 52.037 -0.059 0.000 0.643 163 A CB -0.187 18.788 19.000 -0.041 0.000 0.806 163 A HN 0.346 nan 8.150 nan 0.000 0.451 164 D N -0.074 120.295 120.400 -0.052 0.000 2.312 164 D HA -0.089 4.551 4.640 0.000 0.000 0.211 164 D C 1.262 177.543 176.300 -0.032 0.000 0.964 164 D CA 1.585 55.562 54.000 -0.038 0.000 0.877 164 D CB -0.559 40.221 40.800 -0.034 0.000 0.924 164 D HN 0.653 nan 8.370 nan 0.000 0.515 165 V N -2.584 117.309 119.914 -0.034 0.000 3.346 165 V HA 0.399 4.519 4.120 0.000 0.000 0.309 165 V C 0.494 176.576 176.094 -0.020 0.000 1.457 165 V CA -0.643 61.645 62.300 -0.020 0.000 1.069 165 V CB -0.478 31.344 31.823 -0.000 0.000 0.944 165 V HN -0.031 nan 8.190 nan 0.000 0.449 166 I N 1.535 122.089 120.570 -0.026 0.000 2.359 166 I HA 0.356 4.526 4.170 0.000 0.000 0.284 166 I C 1.297 177.397 176.117 -0.028 0.000 1.018 166 I CA -0.075 61.219 61.300 -0.009 0.000 1.173 166 I CB 1.674 39.679 38.000 0.008 0.000 1.326 166 I HN -0.013 nan 8.210 nan 0.000 0.462 167 T N 3.684 118.209 114.554 -0.048 0.000 2.851 167 T HA -0.024 4.326 4.350 0.000 0.000 0.262 167 T C 0.712 175.345 174.700 -0.112 0.000 1.043 167 T CA 0.997 63.043 62.100 -0.090 0.000 1.140 167 T CB 0.081 68.874 68.868 -0.124 0.000 0.872 167 T HN 0.447 nan 8.240 nan 0.000 0.446 168 K N 0.875 121.216 120.400 -0.098 0.000 2.513 168 K HA 0.541 4.861 4.320 0.000 0.000 0.251 168 K C -2.142 174.473 176.600 0.026 0.000 0.939 168 K CA -0.504 55.687 56.287 -0.160 0.000 0.793 168 K CB 2.245 34.469 32.500 -0.461 0.000 1.241 168 K HN -0.143 nan 8.250 nan 0.000 0.431 169 V N 3.066 123.024 119.914 0.073 0.000 2.444 169 V HA 0.330 4.450 4.120 0.000 0.000 0.294 169 V C -0.526 175.704 176.094 0.227 0.000 1.022 169 V CA -0.677 61.744 62.300 0.201 0.000 0.850 169 V CB 1.846 33.792 31.823 0.206 0.000 0.992 169 V HN 0.843 nan 8.190 nan 0.000 0.426 170 T N 7.171 121.924 114.554 0.331 0.000 2.799 170 T HA 0.738 5.088 4.350 0.000 0.000 0.286 170 T C -0.413 174.452 174.700 0.274 0.000 0.973 170 T CA -0.191 62.094 62.100 0.309 0.000 1.035 170 T CB 0.860 69.968 68.868 0.400 0.000 0.932 170 T HN 0.538 nan 8.240 nan 0.000 0.469 171 L N 0.524 121.905 121.223 0.263 0.000 2.403 171 L HA 0.993 5.333 4.340 0.000 0.000 0.253 171 L C -0.511 176.484 176.870 0.210 0.000 1.045 171 L CA -1.652 53.358 54.840 0.284 0.000 0.845 171 L CB 1.053 43.328 42.059 0.360 0.000 1.447 171 L HN 0.526 nan 8.230 nan 0.000 0.411 172 A N 1.034 123.973 122.820 0.198 0.000 2.279 172 A HA 0.696 5.017 4.320 0.000 0.000 0.306 172 A C -1.710 175.918 177.584 0.074 0.000 1.300 172 A CA -1.268 50.848 52.037 0.130 0.000 0.925 172 A CB -0.172 18.907 19.000 0.133 0.000 1.152 172 A HN 0.732 nan 8.150 nan 0.000 0.544 173 P HA -0.214 nan 4.420 nan 0.000 0.219 173 P C 1.091 178.365 177.300 -0.043 0.000 1.146 173 P CA 1.327 64.411 63.100 -0.026 0.000 0.808 173 P CB 0.204 31.859 31.700 -0.074 0.000 0.779 174 E N -0.358 119.826 120.200 -0.028 0.000 2.409 174 E HA -0.109 4.241 4.350 0.000 0.000 0.198 174 E C 1.250 177.842 176.600 -0.013 0.000 1.024 174 E CA 0.933 57.317 56.400 -0.027 0.000 0.861 174 E CB -0.571 29.119 29.700 -0.018 0.000 0.788 174 E HN 0.221 nan 8.360 nan 0.000 0.521 175 M N 1.308 120.911 119.600 0.006 0.000 2.371 175 M HA 0.191 4.671 4.480 0.000 0.000 0.246 175 M C 0.613 176.885 176.300 -0.048 0.000 1.103 175 M CA -0.107 55.206 55.300 0.023 0.000 1.010 175 M CB 0.561 33.225 32.600 0.107 0.000 1.457 175 M HN 0.045 nan 8.290 nan 0.000 0.486 176 V N -1.467 118.377 119.914 -0.116 0.000 2.925 176 V HA 0.752 4.872 4.120 0.000 0.000 0.311 176 V C -2.991 172.996 176.094 -0.179 0.000 1.104 176 V CA -2.041 60.111 62.300 -0.248 0.000 0.954 176 V CB 1.866 33.435 31.823 -0.423 0.000 1.022 176 V HN -0.025 nan 8.190 nan 0.000 0.427 177 P HA 0.430 nan 4.420 nan 0.000 0.272 177 P C 0.854 178.077 177.300 -0.128 0.000 1.223 177 P CA 0.286 63.310 63.100 -0.128 0.000 0.784 177 P CB 1.213 32.845 31.700 -0.113 0.000 0.923 178 A N 2.568 125.336 122.820 -0.087 0.000 1.940 178 A HA -0.252 4.068 4.320 0.000 0.000 0.219 178 A C 1.927 179.471 177.584 -0.067 0.000 1.176 178 A CA 2.125 54.121 52.037 -0.068 0.000 0.631 178 A CB -1.157 17.816 19.000 -0.046 0.000 0.814 178 A HN 0.733 nan 8.150 nan 0.000 0.446 179 E N -0.237 119.922 120.200 -0.068 0.000 2.153 179 E HA -0.107 4.243 4.350 0.000 0.000 0.194 179 E C 1.499 178.054 176.600 -0.075 0.000 0.988 179 E CA 1.411 57.778 56.400 -0.057 0.000 0.811 179 E CB -0.829 28.843 29.700 -0.046 0.000 0.746 179 E HN 0.221 nan 8.360 nan 0.000 0.466 180 V N 1.135 120.972 119.914 -0.128 0.000 2.287 180 V HA -0.261 3.859 4.120 0.000 0.000 0.248 180 V C 2.409 178.425 176.094 -0.131 0.000 1.053 180 V CA 1.976 64.169 62.300 -0.179 0.000 1.027 180 V CB -0.459 31.137 31.823 -0.379 0.000 0.646 180 V HN 0.314 nan 8.190 nan 0.000 0.447 181 I N -0.279 120.222 120.570 -0.115 0.000 2.179 181 I HA -0.226 3.944 4.170 0.000 0.000 0.242 181 I C 2.577 178.686 176.117 -0.014 0.000 1.088 181 I CA 1.674 62.945 61.300 -0.049 0.000 1.357 181 I CB -0.383 37.600 38.000 -0.028 0.000 1.051 181 I HN 0.229 nan 8.210 nan 0.000 0.409 182 S N 0.255 115.944 115.700 -0.019 0.000 2.382 182 S HA -0.164 4.306 4.470 0.000 0.000 0.228 182 S C 1.985 176.586 174.600 0.001 0.000 1.027 182 S CA 1.157 59.356 58.200 -0.003 0.000 0.991 182 S CB -0.139 63.057 63.200 -0.007 0.000 0.823 182 S HN 0.331 nan 8.310 nan 0.000 0.469 183 K N 0.857 121.253 120.400 -0.007 0.000 2.025 183 K HA 0.002 4.322 4.320 0.000 0.000 0.207 183 K C 2.060 178.668 176.600 0.014 0.000 1.049 183 K CA 0.966 57.254 56.287 0.002 0.000 0.933 183 K CB -0.429 32.071 32.500 -0.000 0.000 0.714 183 K HN 0.317 nan 8.250 nan 0.000 0.438 184 L N 0.434 121.670 121.223 0.020 0.000 2.012 184 L HA -0.224 4.116 4.340 0.000 0.000 0.210 184 L C 2.625 179.513 176.870 0.029 0.000 1.073 184 L CA 1.437 56.300 54.840 0.039 0.000 0.748 184 L CB -0.649 41.449 42.059 0.065 0.000 0.891 184 L HN 0.198 nan 8.230 nan 0.000 0.431 185 A N -0.005 122.831 122.820 0.027 0.000 1.898 185 A HA -0.178 4.142 4.320 0.000 0.000 0.216 185 A C 2.081 179.674 177.584 0.016 0.000 1.181 185 A CA 1.654 53.707 52.037 0.026 0.000 0.620 185 A CB -0.571 18.450 19.000 0.035 0.000 0.819 185 A HN 0.457 nan 8.150 nan 0.000 0.442 186 N N 0.413 119.121 118.700 0.013 0.000 2.309 186 N HA -0.093 4.647 4.740 0.000 0.000 0.182 186 N C 1.785 177.297 175.510 0.003 0.000 1.018 186 N CA 1.240 54.294 53.050 0.008 0.000 0.876 186 N CB -0.325 38.166 38.487 0.007 0.000 0.972 186 N HN 0.484 nan 8.380 nan 0.000 0.434 187 A N 0.256 123.078 122.820 0.004 0.000 2.121 187 A HA 0.188 4.509 4.320 0.000 0.000 0.218 187 A C 1.688 179.267 177.584 -0.008 0.000 1.154 187 A CA 1.625 53.660 52.037 -0.003 0.000 0.679 187 A CB -0.250 18.748 19.000 -0.003 0.000 0.795 187 A HN 0.390 nan 8.150 nan 0.000 0.458 188 G N -1.826 106.971 108.800 -0.005 0.000 2.229 188 G HA2 -0.133 3.827 3.960 0.000 0.000 0.189 188 G HA3 -0.133 3.827 3.960 0.000 0.000 0.189 188 G C 0.129 175.019 174.900 -0.016 0.000 1.000 188 G CA -0.102 44.991 45.100 -0.011 0.000 0.663 188 G HN 0.370 nan 8.290 nan 0.000 0.493 189 I N 1.836 122.402 120.570 -0.007 0.000 2.634 189 I HA 0.303 4.473 4.170 0.000 0.000 0.284 189 I C 0.959 177.070 176.117 -0.008 0.000 1.124 189 I CA -0.638 60.657 61.300 -0.008 0.000 1.417 189 I CB 1.450 39.461 38.000 0.018 0.000 1.396 189 I HN -0.123 nan 8.210 nan 0.000 0.571 190 V N 7.346 127.235 119.914 -0.042 0.000 2.427 190 V HA 0.080 4.200 4.120 0.000 0.000 0.268 190 V C 0.208 176.301 176.094 -0.003 0.000 1.046 190 V CA -0.409 61.865 62.300 -0.044 0.000 0.970 190 V CB 0.952 32.684 31.823 -0.151 0.000 1.001 190 V HN 0.376 nan 8.190 nan 0.000 0.476 191 V N 4.639 124.589 119.914 0.060 0.000 2.364 191 V HA 0.421 4.541 4.120 0.000 0.000 0.272 191 V C 0.338 176.529 176.094 0.160 0.000 1.036 191 V CA -0.043 62.320 62.300 0.104 0.000 0.880 191 V CB 1.396 33.281 31.823 0.103 0.000 0.991 191 V HN 0.841 nan 8.190 nan 0.000 0.460 192 S N 3.864 119.670 115.700 0.177 0.000 2.473 192 S HA 0.774 5.244 4.470 0.000 0.000 0.307 192 S C -0.010 174.725 174.600 0.225 0.000 1.094 192 S CA -0.341 58.014 58.200 0.257 0.000 1.070 192 S CB 1.327 64.696 63.200 0.281 0.000 1.019 192 S HN 1.097 nan 8.310 nan 0.000 0.480 193 A N 3.441 126.395 122.820 0.223 0.000 2.366 193 A HA 0.782 5.102 4.320 0.000 0.000 0.272 193 A C 0.639 178.305 177.584 0.137 0.000 1.135 193 A CA 0.124 52.265 52.037 0.174 0.000 0.804 193 A CB -0.087 19.021 19.000 0.179 0.000 1.064 193 A HN 1.266 nan 8.150 nan 0.000 0.499 194 G N 0.250 109.129 108.800 0.132 0.000 2.559 194 G HA2 0.481 4.442 3.960 0.000 0.000 0.291 194 G HA3 0.481 4.442 3.960 0.000 0.000 0.291 194 G C -0.591 174.409 174.900 0.166 0.000 1.424 194 G CA -0.604 44.547 45.100 0.084 0.000 0.786 194 G HN 0.997 nan 8.290 nan 0.000 0.485 195 H N -1.259 117.877 119.070 0.110 0.000 2.496 195 H HA -0.136 4.420 4.556 0.000 0.000 0.323 195 H C 0.252 175.635 175.328 0.092 0.000 1.054 195 H CA 1.573 57.691 56.048 0.118 0.000 1.095 195 H CB -1.007 28.822 29.762 0.113 0.000 1.595 195 H HN 0.724 nan 8.280 nan 0.000 0.388 196 S N 0.166 115.938 115.700 0.120 0.000 2.549 196 S HA 0.349 4.820 4.470 0.000 0.000 0.280 196 S C 0.452 175.081 174.600 0.049 0.000 1.109 196 S CA -0.855 57.397 58.200 0.086 0.000 0.905 196 S CB 1.794 65.037 63.200 0.071 0.000 1.081 196 S HN 0.427 nan 8.310 nan 0.000 0.477 197 N N 2.203 120.922 118.700 0.032 0.000 2.321 197 N HA 0.388 5.128 4.740 0.000 0.000 0.242 197 N C -0.023 175.484 175.510 -0.005 0.000 1.141 197 N CA -0.079 52.975 53.050 0.007 0.000 0.864 197 N CB 0.461 38.948 38.487 0.000 0.000 1.100 197 N HN 0.740 nan 8.380 nan 0.000 0.510 198 A N 0.211 123.027 122.820 -0.007 0.000 2.511 198 A HA 0.311 4.631 4.320 0.000 0.000 0.242 198 A C 0.990 178.553 177.584 -0.034 0.000 1.069 198 A CA -0.129 51.890 52.037 -0.031 0.000 0.763 198 A CB -0.266 18.701 19.000 -0.055 0.000 1.001 198 A HN 0.480 nan 8.150 nan 0.000 0.498 199 T N 0.820 115.350 114.554 -0.040 0.000 2.726 199 T HA 0.228 4.578 4.350 0.000 0.000 0.294 199 T C 1.285 175.950 174.700 -0.057 0.000 1.013 199 T CA 0.198 62.276 62.100 -0.036 0.000 0.996 199 T CB 0.305 69.153 68.868 -0.033 0.000 1.016 199 T HN 0.738 nan 8.240 nan 0.000 0.529 200 L N 0.355 121.554 121.223 -0.040 0.000 2.042 200 L HA -0.059 4.281 4.340 0.000 0.000 0.210 200 L C 2.890 179.711 176.870 -0.082 0.000 1.076 200 L CA 1.842 56.653 54.840 -0.049 0.000 0.749 200 L CB -0.489 41.562 42.059 -0.013 0.000 0.893 200 L HN 0.879 nan 8.230 nan 0.000 0.432 201 K N -0.238 120.124 120.400 -0.064 0.000 2.026 201 K HA -0.229 4.091 4.320 0.000 0.000 0.208 201 K C 1.921 178.456 176.600 -0.107 0.000 1.048 201 K CA 1.973 58.219 56.287 -0.069 0.000 0.929 201 K CB -0.143 32.330 32.500 -0.045 0.000 0.713 201 K HN 0.475 nan 8.250 nan 0.000 0.439 202 E N -0.021 120.114 120.200 -0.107 0.000 2.110 202 E HA -0.190 4.161 4.350 0.000 0.000 0.193 202 E C 1.909 178.374 176.600 -0.224 0.000 0.988 202 E CA 1.081 57.404 56.400 -0.127 0.000 0.804 202 E CB -0.086 29.560 29.700 -0.091 0.000 0.745 202 E HN 0.431 nan 8.360 nan 0.000 0.458 203 A N 1.614 124.256 122.820 -0.297 0.000 1.873 203 A HA -0.165 4.155 4.320 0.000 0.000 0.215 203 A C 1.957 178.944 177.584 -0.996 0.000 1.186 203 A CA 1.091 52.767 52.037 -0.602 0.000 0.616 203 A CB -0.149 18.549 19.000 -0.502 0.000 0.823 203 A HN -0.039 nan 8.150 nan 0.000 0.442 204 K N 0.099 120.156 120.400 -0.572 0.000 2.147 204 K HA -0.065 4.255 4.320 0.000 0.000 0.205 204 K C 2.171 178.643 176.600 -0.213 0.000 1.049 204 K CA 1.276 57.361 56.287 -0.335 0.000 0.936 204 K CB -0.665 31.789 32.500 -0.077 0.000 0.722 204 K HN 0.468 nan 8.250 nan 0.000 0.446 205 A N 1.015 123.718 122.820 -0.195 0.000 1.930 205 A HA -0.031 4.289 4.320 0.000 0.000 0.217 205 A C 2.490 180.010 177.584 -0.108 0.000 1.175 205 A CA 1.833 53.803 52.037 -0.110 0.000 0.627 205 A CB -0.962 17.984 19.000 -0.090 0.000 0.815 205 A HN 0.362 nan 8.150 nan 0.000 0.443 206 G N -0.669 108.015 108.800 -0.194 0.000 2.440 206 G HA2 -0.162 3.798 3.960 0.000 0.000 0.218 206 G HA3 -0.162 3.798 3.960 0.000 0.000 0.218 206 G C 1.306 176.227 174.900 0.034 0.000 1.154 206 G CA 1.201 46.228 45.100 -0.121 0.000 0.767 206 G HN 0.379 nan 8.290 nan 0.000 0.552 207 F N 1.093 121.043 119.950 0.001 0.000 2.075 207 F HA 0.047 4.574 4.527 0.000 0.000 0.297 207 F C 2.833 178.634 175.800 0.002 0.000 1.113 207 F CA 0.916 58.919 58.000 0.003 0.000 1.218 207 F CB -0.963 38.034 39.000 -0.005 0.000 0.984 207 F HN 0.037 nan 8.300 nan 0.000 0.472 208 R N 0.054 120.657 120.500 0.172 0.000 2.127 208 R HA -0.088 4.252 4.340 0.000 0.000 0.238 208 R C 2.236 178.575 176.300 0.064 0.000 1.134 208 R CA 1.098 57.255 56.100 0.095 0.000 0.975 208 R CB -0.692 29.638 30.300 0.051 0.000 0.865 208 R HN 0.271 nan 8.270 nan 0.000 0.447 209 A N -0.255 122.596 122.820 0.053 0.000 2.119 209 A HA 0.088 4.408 4.320 0.000 0.000 0.217 209 A C 1.504 179.115 177.584 0.045 0.000 1.153 209 A CA 1.367 53.422 52.037 0.030 0.000 0.692 209 A CB 0.069 19.072 19.000 0.005 0.000 0.799 209 A HN 0.484 nan 8.150 nan 0.000 0.458 210 G N -1.666 107.182 108.800 0.080 0.000 2.273 210 G HA2 -0.086 3.874 3.960 0.000 0.000 0.162 210 G HA3 -0.086 3.874 3.960 0.000 0.000 0.162 210 G C 0.074 175.041 174.900 0.112 0.000 1.006 210 G CA -0.186 44.962 45.100 0.081 0.000 0.704 210 G HN 0.292 nan 8.290 nan 0.000 0.487 211 I N 2.594 123.266 120.570 0.170 0.000 2.668 211 I HA 0.216 4.386 4.170 0.000 0.000 0.285 211 I C 1.743 177.968 176.117 0.179 0.000 1.168 211 I CA 1.461 62.893 61.300 0.221 0.000 1.424 211 I CB 1.144 39.346 38.000 0.336 0.000 1.377 211 I HN 0.280 nan 8.210 nan 0.000 0.560 212 T N 2.636 117.281 114.554 0.153 0.000 3.043 212 T HA 0.269 4.619 4.350 0.000 0.000 0.272 212 T C -0.145 174.669 174.700 0.190 0.000 0.990 212 T CA -0.212 61.958 62.100 0.118 0.000 0.897 212 T CB 0.106 69.064 68.868 0.149 0.000 1.111 212 T HN 0.330 nan 8.240 nan 0.000 0.529 213 F N 1.096 121.067 119.950 0.034 0.000 2.643 213 F HA 0.753 5.280 4.527 0.000 0.000 0.314 213 F C -1.530 174.296 175.800 0.044 0.000 1.096 213 F CA -1.002 57.022 58.000 0.040 0.000 0.953 213 F CB 1.790 40.796 39.000 0.010 0.000 1.345 213 F HN 0.172 nan 8.300 nan 0.000 0.468 214 A N 1.577 124.216 122.820 -0.302 0.000 2.449 214 A HA 0.654 4.974 4.320 0.000 0.000 0.302 214 A C -1.357 176.193 177.584 -0.058 0.000 1.048 214 A CA -0.613 51.390 52.037 -0.057 0.000 0.708 214 A CB 1.359 20.307 19.000 -0.087 0.000 1.274 214 A HN 0.601 nan 8.150 nan 0.000 0.410 215 T N 2.931 117.521 114.554 0.061 0.000 2.728 215 T HA 0.494 4.844 4.350 0.000 0.000 0.296 215 T C -0.338 174.188 174.700 -0.289 0.000 0.940 215 T CA 0.556 62.641 62.100 -0.025 0.000 1.013 215 T CB -0.225 68.594 68.868 -0.081 0.000 0.912 215 T HN 1.521 nan 8.240 nan 0.000 0.484 216 H N 0.389 119.532 119.070 0.122 0.000 2.400 216 H HA -0.172 4.385 4.556 0.000 0.000 0.310 216 H C -0.243 175.109 175.328 0.040 0.000 0.923 216 H CA -0.440 55.654 56.048 0.076 0.000 1.024 216 H CB -2.281 27.532 29.762 0.085 0.000 1.611 216 H HN 0.451 nan 8.280 nan 0.000 0.332 217 L N 3.101 124.383 121.223 0.097 0.000 2.653 217 L HA -0.014 4.326 4.340 0.000 0.000 0.288 217 L C 0.617 177.527 176.870 0.066 0.000 1.243 217 L CA 1.415 56.216 54.840 -0.066 0.000 0.906 217 L CB -0.605 41.296 42.059 -0.263 0.000 1.154 217 L HN 0.775 nan 8.230 nan 0.000 0.498 218 Y N 0.434 120.792 120.300 0.096 0.000 3.006 218 Y HA -0.342 4.208 4.550 0.000 0.000 0.465 218 Y C 0.821 176.783 175.900 0.104 0.000 1.308 218 Y CA 1.265 59.418 58.100 0.088 0.000 2.396 218 Y CB -1.772 36.721 38.460 0.054 0.000 0.909 218 Y HN 0.737 nan 8.280 nan 0.000 0.496 219 N N 1.118 119.979 118.700 0.269 0.000 2.472 219 N HA 0.526 5.267 4.740 0.000 0.000 0.277 219 N C 0.559 176.164 175.510 0.158 0.000 1.081 219 N CA 0.365 53.499 53.050 0.141 0.000 0.973 219 N CB 1.196 39.635 38.487 -0.079 0.000 1.105 219 N HN 0.528 nan 8.380 nan 0.000 0.470 220 A N 1.519 124.380 122.820 0.068 0.000 2.791 220 A HA -0.240 4.080 4.320 0.000 0.000 0.292 220 A C -0.215 177.387 177.584 0.029 0.000 1.487 220 A CA 1.144 53.182 52.037 0.002 0.000 0.760 220 A CB -1.901 16.932 19.000 -0.278 0.000 1.031 220 A HN 0.647 nan 8.150 nan 0.000 0.503 221 M N -1.927 117.722 119.600 0.083 0.000 2.667 221 M HA 0.559 5.039 4.480 0.000 0.000 0.286 221 M C -2.722 173.625 176.300 0.080 0.000 1.270 221 M CA -2.256 53.090 55.300 0.076 0.000 0.826 221 M CB 1.312 33.969 32.600 0.094 0.000 1.743 221 M HN 0.036 nan 8.290 nan 0.000 0.460 222 P HA 0.136 nan 4.420 nan 0.000 0.272 222 P C -1.268 176.139 177.300 0.177 0.000 1.223 222 P CA -0.091 63.018 63.100 0.015 0.000 0.784 222 P CB 0.204 31.908 31.700 0.007 0.000 0.923 223 Y N 0.224 120.555 120.300 0.052 0.000 2.394 223 Y HA 0.136 4.686 4.550 0.000 0.000 0.351 223 Y C 1.061 176.996 175.900 0.058 0.000 1.272 223 Y CA -0.393 57.741 58.100 0.058 0.000 1.508 223 Y CB -0.507 37.973 38.460 0.034 0.000 1.369 223 Y HN 0.138 nan 8.280 nan 0.000 0.639 224 I N 1.802 122.518 120.570 0.244 0.000 2.312 224 I HA 0.251 4.421 4.170 0.000 0.000 0.290 224 I C 0.239 176.427 176.117 0.118 0.000 1.008 224 I CA -0.480 60.910 61.300 0.150 0.000 1.226 224 I CB 0.971 39.053 38.000 0.137 0.000 1.371 224 I HN 0.645 nan 8.210 nan 0.000 0.468 225 T N 1.379 115.989 114.554 0.095 0.000 2.949 225 T HA 0.435 4.785 4.350 0.000 0.000 0.287 225 T C 1.230 175.959 174.700 0.049 0.000 1.034 225 T CA -0.245 61.896 62.100 0.069 0.000 1.018 225 T CB 1.800 70.707 68.868 0.065 0.000 1.135 225 T HN 0.627 nan 8.240 nan 0.000 0.532 226 G N 0.413 109.235 108.800 0.037 0.000 2.446 226 G HA2 -0.170 3.790 3.960 0.000 0.000 0.217 226 G HA3 -0.170 3.790 3.960 0.000 0.000 0.217 226 G C 1.573 176.488 174.900 0.025 0.000 1.168 226 G CA 0.345 45.462 45.100 0.028 0.000 0.771 226 G HN 0.774 nan 8.290 nan 0.000 0.551 227 R N -0.265 120.249 120.500 0.024 0.000 2.210 227 R HA 0.120 4.460 4.340 0.000 0.000 0.203 227 R C -0.028 176.283 176.300 0.019 0.000 1.010 227 R CA 0.509 56.620 56.100 0.019 0.000 1.008 227 R CB 0.337 30.646 30.300 0.015 0.000 0.923 227 R HN 0.180 nan 8.270 nan 0.000 0.469 228 E N 0.100 120.316 120.200 0.026 0.000 2.675 228 E HA 0.162 4.512 4.350 0.000 0.000 0.236 228 E C -2.204 174.419 176.600 0.038 0.000 1.059 228 E CA -1.919 54.496 56.400 0.025 0.000 0.775 228 E CB 1.739 31.452 29.700 0.021 0.000 1.356 228 E HN -0.040 nan 8.360 nan 0.000 0.403 229 P HA -0.092 nan 4.420 nan 0.000 0.220 229 P C 0.762 178.092 177.300 0.050 0.000 1.148 229 P CA 1.302 64.429 63.100 0.046 0.000 0.803 229 P CB 0.403 32.125 31.700 0.037 0.000 0.782 230 G N -0.446 108.372 108.800 0.031 0.000 2.697 230 G HA2 -0.298 3.662 3.960 0.000 0.000 0.240 230 G HA3 -0.298 3.662 3.960 0.000 0.000 0.240 230 G C 0.432 175.342 174.900 0.017 0.000 1.346 230 G CA -0.085 45.028 45.100 0.022 0.000 0.887 230 G HN 0.370 nan 8.290 nan 0.000 0.569 231 L N 0.274 121.505 121.223 0.013 0.000 2.046 231 L HA 0.253 4.593 4.340 0.000 0.000 0.208 231 L C 3.188 180.083 176.870 0.042 0.000 1.077 231 L CA 3.344 58.194 54.840 0.016 0.000 0.747 231 L CB -1.116 40.952 42.059 0.016 0.000 0.896 231 L HN 1.526 nan 8.230 nan 0.000 0.432 232 A N -0.438 122.398 122.820 0.027 0.000 1.877 232 A HA -0.075 4.245 4.320 0.000 0.000 0.216 232 A C 2.345 179.914 177.584 -0.026 0.000 1.186 232 A CA 1.604 53.621 52.037 -0.033 0.000 0.620 232 A CB -1.620 17.380 19.000 0.000 0.000 0.822 232 A HN 0.534 nan 8.150 nan 0.000 0.443 233 G N -0.702 108.116 108.800 0.030 0.000 2.408 233 G HA2 0.045 4.005 3.960 0.000 0.000 0.217 233 G HA3 0.045 4.005 3.960 0.000 0.000 0.217 233 G C 1.720 176.645 174.900 0.042 0.000 1.150 233 G CA 1.391 46.513 45.100 0.036 0.000 0.776 233 G HN 0.781 nan 8.290 nan 0.000 0.542 234 A N 0.902 123.762 122.820 0.068 0.000 1.877 234 A HA 0.030 4.350 4.320 0.000 0.000 0.216 234 A C 2.384 180.088 177.584 0.200 0.000 1.186 234 A CA 1.323 53.445 52.037 0.142 0.000 0.620 234 A CB -0.395 18.685 19.000 0.133 0.000 0.822 234 A HN 0.358 nan 8.150 nan 0.000 0.443 235 I N -0.301 120.366 120.570 0.162 0.000 2.208 235 I HA -0.272 3.898 4.170 0.000 0.000 0.245 235 I C 2.330 178.394 176.117 -0.088 0.000 1.097 235 I CA 1.104 62.417 61.300 0.021 0.000 1.363 235 I CB -0.288 37.687 38.000 -0.040 0.000 1.051 235 I HN 0.291 nan 8.210 nan 0.000 0.413 236 L N 0.105 121.287 121.223 -0.068 0.000 2.131 236 L HA -0.231 4.109 4.340 0.000 0.000 0.210 236 L C 1.889 178.725 176.870 -0.056 0.000 1.092 236 L CA 1.459 56.253 54.840 -0.076 0.000 0.759 236 L CB -0.460 41.570 42.059 -0.048 0.000 0.903 236 L HN 0.273 nan 8.230 nan 0.000 0.435 237 D N -0.575 119.811 120.400 -0.022 0.000 2.339 237 D HA -0.088 4.553 4.640 0.000 0.000 0.217 237 D C 0.539 176.822 176.300 -0.029 0.000 1.050 237 D CA 0.114 54.106 54.000 -0.013 0.000 0.856 237 D CB 0.358 41.169 40.800 0.019 0.000 0.922 237 D HN 0.043 nan 8.370 nan 0.000 0.518 238 E N -0.509 119.650 120.200 -0.069 0.000 2.063 238 E HA 0.488 4.839 4.350 0.000 0.000 0.265 238 E C 0.748 177.222 176.600 -0.211 0.000 0.919 238 E CA -0.348 55.973 56.400 -0.132 0.000 0.756 238 E CB 0.850 30.424 29.700 -0.211 0.000 1.120 238 E HN 0.089 nan 8.360 nan 0.000 0.414 239 A N 4.014 126.736 122.820 -0.165 0.000 1.948 239 A HA -0.226 4.094 4.320 0.000 0.000 0.220 239 A C 1.481 178.913 177.584 -0.255 0.000 1.177 239 A CA 2.023 53.949 52.037 -0.186 0.000 0.636 239 A CB -0.460 18.459 19.000 -0.135 0.000 0.815 239 A HN 0.718 nan 8.150 nan 0.000 0.449 240 D N -1.237 119.015 120.400 -0.247 0.000 2.340 240 D HA 0.056 4.696 4.640 0.000 0.000 0.220 240 D C 0.223 176.330 176.300 -0.321 0.000 1.039 240 D CA -0.063 53.782 54.000 -0.258 0.000 0.866 240 D CB -0.192 40.516 40.800 -0.154 0.000 0.913 240 D HN 0.254 nan 8.370 nan 0.000 0.523 241 I N 1.798 122.126 120.570 -0.404 0.000 2.312 241 I HA 0.179 4.349 4.170 0.000 0.000 0.291 241 I C -0.107 175.767 176.117 -0.406 0.000 1.031 241 I CA -1.011 60.039 61.300 -0.417 0.000 1.293 241 I CB -0.359 37.238 38.000 -0.673 0.000 1.403 241 I HN -0.089 nan 8.210 nan 0.000 0.484 242 Y N 5.305 125.429 120.300 -0.292 0.000 2.379 242 Y HA 0.307 4.857 4.550 0.000 0.000 0.337 242 Y C 0.908 176.311 175.900 -0.828 0.000 1.238 242 Y CA 0.139 58.009 58.100 -0.383 0.000 1.405 242 Y CB 0.945 39.338 38.460 -0.111 0.000 1.310 242 Y HN 0.715 nan 8.280 nan 0.000 0.569 243 C N -0.024 118.895 119.300 -0.636 0.000 3.239 243 C HA 0.852 5.312 4.460 0.000 0.000 0.329 243 C C 0.176 174.919 174.990 -0.411 0.000 1.252 243 C CA -1.004 57.496 59.018 -0.863 0.000 1.323 243 C CB 0.854 28.312 27.740 -0.471 0.000 1.663 243 C HN 1.108 nan 8.230 nan 0.000 0.487 244 G N 0.435 109.104 108.800 -0.220 0.000 2.476 244 G HA2 0.652 4.612 3.960 0.000 0.000 0.286 244 G HA3 0.652 4.612 3.960 0.000 0.000 0.286 244 G C -1.231 173.716 174.900 0.078 0.000 1.177 244 G CA -0.524 44.636 45.100 0.101 0.000 0.870 244 G HN 1.205 nan 8.290 nan 0.000 0.528 245 I N 0.173 120.808 120.570 0.108 0.000 2.656 245 I HA 0.408 4.578 4.170 0.000 0.000 0.292 245 I C -0.764 175.414 176.117 0.102 0.000 1.144 245 I CA -1.043 60.327 61.300 0.118 0.000 1.038 245 I CB 2.133 40.200 38.000 0.110 0.000 1.244 245 I HN 0.338 nan 8.210 nan 0.000 0.420 246 I N 7.294 127.916 120.570 0.087 0.000 2.337 246 I HA 0.327 4.497 4.170 0.000 0.000 0.291 246 I C 0.610 176.746 176.117 0.033 0.000 1.046 246 I CA 0.019 61.324 61.300 0.008 0.000 1.324 246 I CB 1.448 39.375 38.000 -0.121 0.000 1.409 246 I HN 0.672 nan 8.210 nan 0.000 0.494 247 A N 4.876 127.718 122.820 0.037 0.000 3.264 247 A HA 0.199 4.519 4.320 0.000 0.000 0.299 247 A C 0.693 178.339 177.584 0.104 0.000 1.272 247 A CA -0.497 51.599 52.037 0.098 0.000 1.030 247 A CB -0.607 18.453 19.000 0.100 0.000 1.102 247 A HN 0.783 nan 8.150 nan 0.000 0.615 248 D N -1.350 119.071 120.400 0.036 0.000 2.339 248 D HA 0.201 4.841 4.640 0.000 0.000 0.217 248 D C 1.211 177.478 176.300 -0.056 0.000 1.050 248 D CA 0.723 54.742 54.000 0.032 0.000 0.856 248 D CB -0.168 40.656 40.800 0.040 0.000 0.922 248 D HN 0.762 nan 8.370 nan 0.000 0.518 249 G N 0.228 108.834 108.800 -0.323 0.000 2.179 249 G HA2 -0.309 3.651 3.960 0.000 0.000 0.260 249 G HA3 -0.309 3.651 3.960 0.000 0.000 0.260 249 G C 0.796 175.430 174.900 -0.443 0.000 0.977 249 G CA 0.696 45.295 45.100 -0.835 0.000 0.641 249 G HN 0.435 nan 8.290 nan 0.000 0.533 250 L N -2.174 118.922 121.223 -0.212 0.000 2.588 250 L HA 0.306 4.647 4.340 0.000 0.000 0.194 250 L C 2.257 179.025 176.870 -0.171 0.000 1.070 250 L CA 0.679 55.427 54.840 -0.153 0.000 0.852 250 L CB -0.305 41.716 42.059 -0.063 0.000 1.199 250 L HN 0.149 nan 8.230 nan 0.000 0.486 251 H N -0.357 118.630 119.070 -0.138 0.000 2.389 251 H HA 0.082 4.638 4.556 0.000 0.000 0.299 251 H C -0.158 175.098 175.328 -0.119 0.000 1.081 251 H CA 0.818 56.800 56.048 -0.110 0.000 1.345 251 H CB 0.285 29.995 29.762 -0.086 0.000 1.393 251 H HN -0.063 nan 8.280 nan 0.000 0.520 252 V N 1.150 121.036 119.914 -0.046 0.000 2.569 252 V HA 0.057 4.177 4.120 0.000 0.000 0.301 252 V C -0.382 175.563 176.094 -0.249 0.000 1.044 252 V CA -1.327 60.898 62.300 -0.125 0.000 0.874 252 V CB 2.148 33.967 31.823 -0.007 0.000 1.002 252 V HN 0.263 nan 8.190 nan 0.000 0.424 253 D N 2.637 122.873 120.400 -0.274 0.000 2.472 253 D HA -0.044 4.596 4.640 0.000 0.000 0.237 253 D C 0.503 176.688 176.300 -0.192 0.000 1.141 253 D CA 0.327 54.159 54.000 -0.281 0.000 0.875 253 D CB 0.882 41.555 40.800 -0.212 0.000 1.192 253 D HN 0.526 nan 8.370 nan 0.000 0.450 254 Y N 2.345 122.603 120.300 -0.070 0.000 2.315 254 Y HA -0.166 4.384 4.550 0.000 0.000 0.288 254 Y C 2.352 178.236 175.900 -0.027 0.000 1.154 254 Y CA 1.103 59.183 58.100 -0.034 0.000 1.229 254 Y CB -0.697 37.752 38.460 -0.018 0.000 0.980 254 Y HN 0.558 nan 8.280 nan 0.000 0.540 255 A N 0.182 123.057 122.820 0.091 0.000 1.930 255 A HA -0.185 4.135 4.320 0.000 0.000 0.217 255 A C 2.133 179.726 177.584 0.015 0.000 1.175 255 A CA 1.728 53.790 52.037 0.042 0.000 0.627 255 A CB -0.564 18.438 19.000 0.003 0.000 0.815 255 A HN 0.383 nan 8.150 nan 0.000 0.443 256 N N 0.136 118.799 118.700 -0.063 0.000 2.244 256 N HA -0.049 4.691 4.740 0.000 0.000 0.183 256 N C 1.586 177.161 175.510 0.108 0.000 1.016 256 N CA 1.197 54.178 53.050 -0.116 0.000 0.866 256 N CB -0.373 37.779 38.487 -0.559 0.000 0.980 256 N HN 0.579 nan 8.380 nan 0.000 0.430 257 I N 0.872 121.513 120.570 0.119 0.000 2.202 257 I HA -0.213 3.957 4.170 0.000 0.000 0.242 257 I C 2.291 178.493 176.117 0.142 0.000 1.091 257 I CA 0.901 62.310 61.300 0.181 0.000 1.368 257 I CB -0.148 37.972 38.000 0.200 0.000 1.058 257 I HN 0.076 nan 8.210 nan 0.000 0.410 258 R N 0.741 121.309 120.500 0.113 0.000 2.083 258 R HA -0.168 4.172 4.340 0.000 0.000 0.237 258 R C 2.156 178.500 176.300 0.074 0.000 1.137 258 R CA 1.640 57.788 56.100 0.080 0.000 0.951 258 R CB -0.499 29.839 30.300 0.062 0.000 0.851 258 R HN 0.390 nan 8.270 nan 0.000 0.434 259 N N 0.740 119.490 118.700 0.083 0.000 2.104 259 N HA -0.166 4.574 4.740 0.000 0.000 0.190 259 N C 1.631 177.198 175.510 0.095 0.000 1.024 259 N CA 1.704 54.805 53.050 0.085 0.000 0.853 259 N CB -0.380 38.165 38.487 0.098 0.000 1.008 259 N HN 0.255 nan 8.380 nan 0.000 0.424 260 A N 0.563 123.467 122.820 0.140 0.000 1.968 260 A HA -0.092 4.228 4.320 0.000 0.000 0.217 260 A C 2.191 179.797 177.584 0.037 0.000 1.169 260 A CA 1.456 53.544 52.037 0.086 0.000 0.638 260 A CB -0.327 18.737 19.000 0.107 0.000 0.812 260 A HN 0.182 nan 8.150 nan 0.000 0.446 261 K N 0.305 120.738 120.400 0.056 0.000 2.057 261 K HA -0.073 4.247 4.320 0.000 0.000 0.206 261 K C 2.067 178.679 176.600 0.020 0.000 1.050 261 K CA 1.580 57.891 56.287 0.040 0.000 0.935 261 K CB -0.300 32.234 32.500 0.057 0.000 0.715 261 K HN 0.461 nan 8.250 nan 0.000 0.439 262 R N -0.127 120.388 120.500 0.025 0.000 2.091 262 R HA -0.053 4.287 4.340 0.000 0.000 0.238 262 R C 2.303 178.599 176.300 -0.007 0.000 1.136 262 R CA 1.721 57.829 56.100 0.013 0.000 0.959 262 R CB -0.412 29.900 30.300 0.019 0.000 0.856 262 R HN 0.182 nan 8.270 nan 0.000 0.437 263 L N 0.176 121.392 121.223 -0.011 0.000 2.179 263 L HA -0.066 4.274 4.340 0.000 0.000 0.208 263 L C 1.984 178.811 176.870 -0.073 0.000 1.096 263 L CA 0.855 55.674 54.840 -0.034 0.000 0.779 263 L CB -0.108 41.935 42.059 -0.026 0.000 0.922 263 L HN 0.009 nan 8.230 nan 0.000 0.443 264 K N -0.018 120.332 120.400 -0.083 0.000 2.323 264 K HA 0.200 4.521 4.320 0.000 0.000 0.197 264 K C 1.308 177.810 176.600 -0.162 0.000 1.043 264 K CA 0.761 56.963 56.287 -0.141 0.000 0.997 264 K CB -0.028 32.387 32.500 -0.143 0.000 0.807 264 K HN 0.277 nan 8.250 nan 0.000 0.497 265 G N 2.769 111.508 108.800 -0.102 0.000 2.591 265 G HA2 -0.389 3.571 3.960 0.000 0.000 0.298 265 G HA3 -0.389 3.571 3.960 0.000 0.000 0.298 265 G C 0.350 175.145 174.900 -0.175 0.000 1.195 265 G CA 0.804 45.842 45.100 -0.104 0.000 0.989 265 G HN 0.399 nan 8.290 nan 0.000 0.551 266 D N 0.812 121.004 120.400 -0.346 0.000 2.336 266 D HA 0.127 4.767 4.640 0.000 0.000 0.229 266 D C 1.592 177.331 176.300 -0.935 0.000 1.061 266 D CA 0.924 54.396 54.000 -0.879 0.000 0.875 266 D CB 0.116 40.463 40.800 -0.755 0.000 0.904 266 D HN 0.408 nan 8.370 nan 0.000 0.525 267 K N -0.239 119.833 120.400 -0.546 0.000 2.367 267 K HA 0.143 4.463 4.320 0.000 0.000 0.194 267 K C 0.354 176.848 176.600 -0.176 0.000 1.027 267 K CA -0.457 55.500 56.287 -0.549 0.000 1.075 267 K CB 0.574 32.645 32.500 -0.714 0.000 0.845 267 K HN 0.186 nan 8.250 nan 0.000 0.529 268 L N 1.611 122.787 121.223 -0.078 0.000 2.313 268 L HA 0.108 4.448 4.340 0.000 0.000 0.282 268 L C -0.739 176.253 176.870 0.204 0.000 1.092 268 L CA -0.042 54.825 54.840 0.044 0.000 0.831 268 L CB 0.462 42.544 42.059 0.038 0.000 1.159 268 L HN 0.061 nan 8.230 nan 0.000 0.442 269 C N 5.203 124.610 119.300 0.178 0.000 2.351 269 C HA 0.463 4.923 4.460 0.000 0.000 0.326 269 C C -0.005 175.071 174.990 0.144 0.000 1.272 269 C CA -1.250 57.900 59.018 0.220 0.000 1.650 269 C CB 0.984 28.902 27.740 0.296 0.000 2.257 269 C HN 0.735 nan 8.230 nan 0.000 0.505 270 L N 5.593 126.874 121.223 0.096 0.000 2.410 270 L HA 0.579 4.919 4.340 0.000 0.000 0.273 270 L C 0.082 176.989 176.870 0.063 0.000 1.144 270 L CA 0.758 55.624 54.840 0.043 0.000 0.863 270 L CB 0.424 42.457 42.059 -0.044 0.000 1.140 270 L HN 0.683 nan 8.230 nan 0.000 0.463 271 V N 1.568 121.524 119.914 0.070 0.000 3.040 271 V HA 0.654 4.774 4.120 0.000 0.000 0.312 271 V C 0.587 176.702 176.094 0.035 0.000 1.115 271 V CA 0.141 62.489 62.300 0.079 0.000 0.998 271 V CB 1.314 33.220 31.823 0.139 0.000 1.042 271 V HN 0.852 nan 8.190 nan 0.000 0.433 272 T N -2.918 111.652 114.554 0.027 0.000 3.031 272 T HA 0.086 4.436 4.350 0.000 0.000 0.254 272 T C 0.919 175.595 174.700 -0.040 0.000 1.060 272 T CA 1.206 63.297 62.100 -0.015 0.000 1.135 272 T CB -0.462 68.399 68.868 -0.012 0.000 0.896 272 T HN 1.367 nan 8.240 nan 0.000 0.472 273 D N 1.526 121.941 120.400 0.026 0.000 2.811 273 D HA -0.153 4.487 4.640 0.000 0.000 0.231 273 D C 0.213 176.511 176.300 -0.004 0.000 1.157 273 D CA 0.604 54.630 54.000 0.044 0.000 0.716 273 D CB -1.422 39.381 40.800 0.006 0.000 1.077 273 D HN 0.932 nan 8.370 nan 0.000 0.428 274 A N -0.359 122.459 122.820 -0.003 0.000 2.366 274 A HA 0.590 4.910 4.320 0.000 0.000 0.249 274 A C 1.052 178.642 177.584 0.009 0.000 1.084 274 A CA 0.577 52.608 52.037 -0.011 0.000 0.794 274 A CB 0.619 19.608 19.000 -0.018 0.000 1.034 274 A HN 0.604 nan 8.150 nan 0.000 0.491 308 G N 1.618 110.479 108.800 0.102 0.000 2.856 308 G HA2 0.143 4.103 3.960 0.000 0.000 0.674 308 G HA3 0.143 4.103 3.960 0.000 0.000 0.674 308 G C -0.262 174.744 174.900 0.177 0.000 1.519 308 G CA -0.266 44.905 45.100 0.119 0.000 0.940 308 G HN 1.857 nan 8.290 nan 0.000 0.564 309 S N -1.094 114.656 115.700 0.084 0.000 2.501 309 S HA 0.755 5.225 4.470 0.000 0.000 0.301 309 S C 1.031 175.641 174.600 0.017 0.000 1.096 309 S CA 0.608 58.826 58.200 0.031 0.000 1.063 309 S CB 1.521 64.612 63.200 -0.182 0.000 1.042 309 S HN 2.142 nan 8.310 nan 0.000 0.494 310 S N 3.947 119.660 115.700 0.021 0.000 2.602 310 S HA 0.269 4.740 4.470 0.000 0.000 0.240 310 S C 0.069 174.669 174.600 0.001 0.000 0.992 310 S CA -0.451 57.755 58.200 0.010 0.000 0.971 310 S CB -0.319 62.892 63.200 0.017 0.000 0.855 310 S HN 0.621 nan 8.310 nan 0.000 0.481 311 L N 4.143 125.359 121.223 -0.011 0.000 2.453 311 L HA 0.407 4.747 4.340 0.000 0.000 0.272 311 L C 0.435 177.296 176.870 -0.016 0.000 1.182 311 L CA 0.752 55.582 54.840 -0.016 0.000 0.858 311 L CB 0.701 42.741 42.059 -0.032 0.000 1.120 311 L HN 0.471 nan 8.230 nan 0.000 0.474 312 T N 1.810 116.358 114.554 -0.011 0.000 2.948 312 T HA 0.313 4.663 4.350 0.000 0.000 0.285 312 T C 1.199 175.888 174.700 -0.020 0.000 1.019 312 T CA -0.897 61.202 62.100 -0.001 0.000 1.013 312 T CB 1.006 69.886 68.868 0.020 0.000 1.117 312 T HN 0.552 nan 8.240 nan 0.000 0.533 313 M N 0.475 120.078 119.600 0.006 0.000 2.159 313 M HA 0.028 4.508 4.480 0.000 0.000 0.263 313 M C 2.119 178.284 176.300 -0.225 0.000 1.063 313 M CA 1.151 56.398 55.300 -0.088 0.000 1.110 313 M CB -1.380 31.235 32.600 0.025 0.000 1.374 313 M HN 0.717 nan 8.290 nan 0.000 0.411 314 I N 0.994 121.552 120.570 -0.020 0.000 2.315 314 I HA -0.202 3.968 4.170 0.000 0.000 0.248 314 I C 1.989 178.019 176.117 -0.146 0.000 1.117 314 I CA 1.624 62.900 61.300 -0.041 0.000 1.404 314 I CB -0.355 37.740 38.000 0.158 0.000 1.071 314 I HN 0.316 nan 8.210 nan 0.000 0.419 315 E N 0.042 120.188 120.200 -0.090 0.000 2.077 315 E HA -0.159 4.191 4.350 0.000 0.000 0.193 315 E C 2.231 178.737 176.600 -0.156 0.000 0.989 315 E CA 1.135 57.474 56.400 -0.101 0.000 0.800 315 E CB -0.597 29.081 29.700 -0.037 0.000 0.746 315 E HN 0.645 nan 8.360 nan 0.000 0.452 316 G N 0.783 109.491 108.800 -0.154 0.000 2.418 316 G HA2 -0.233 3.728 3.960 0.000 0.000 0.217 316 G HA3 -0.233 3.728 3.960 0.000 0.000 0.217 316 G C 1.742 176.498 174.900 -0.240 0.000 1.158 316 G CA 0.673 45.685 45.100 -0.146 0.000 0.771 316 G HN 0.118 nan 8.290 nan 0.000 0.545 317 V N 0.802 120.496 119.914 -0.367 0.000 2.261 317 V HA -0.193 3.927 4.120 0.000 0.000 0.246 317 V C 2.816 178.557 176.094 -0.588 0.000 1.047 317 V CA 2.264 64.297 62.300 -0.444 0.000 1.015 317 V CB -0.478 31.022 31.823 -0.538 0.000 0.642 317 V HN 0.434 nan 8.190 nan 0.000 0.446 318 R N 0.222 120.233 120.500 -0.815 0.000 2.081 318 R HA -0.193 4.147 4.340 0.000 0.000 0.235 318 R C 2.157 178.082 176.300 -0.626 0.000 1.131 318 R CA 2.056 57.433 56.100 -1.206 0.000 0.960 318 R CB -0.329 29.420 30.300 -0.919 0.000 0.856 318 R HN 0.531 nan 8.270 nan 0.000 0.436 319 N N 0.836 119.335 118.700 -0.334 0.000 2.166 319 N HA -0.143 4.598 4.740 0.000 0.000 0.186 319 N C 1.904 177.273 175.510 -0.235 0.000 1.019 319 N CA 1.159 54.127 53.050 -0.137 0.000 0.856 319 N CB -0.262 38.282 38.487 0.095 0.000 0.993 319 N HN 0.261 nan 8.380 nan 0.000 0.426 320 L N 0.243 121.341 121.223 -0.208 0.000 2.046 320 L HA -0.113 4.227 4.340 0.000 0.000 0.208 320 L C 2.201 178.948 176.870 -0.205 0.000 1.077 320 L CA 0.758 55.498 54.840 -0.168 0.000 0.747 320 L CB -0.463 41.528 42.059 -0.114 0.000 0.896 320 L HN -0.029 nan 8.230 nan 0.000 0.432 321 V N -0.593 119.168 119.914 -0.255 0.000 2.295 321 V HA -0.217 3.904 4.120 0.000 0.000 0.246 321 V C 2.477 178.422 176.094 -0.248 0.000 1.049 321 V CA 1.623 63.804 62.300 -0.197 0.000 1.024 321 V CB -0.440 31.298 31.823 -0.143 0.000 0.648 321 V HN 0.415 nan 8.190 nan 0.000 0.447 322 E N -0.797 119.159 120.200 -0.407 0.000 2.158 322 E HA -0.078 4.272 4.350 0.000 0.000 0.191 322 E C 1.900 178.084 176.600 -0.693 0.000 0.982 322 E CA 0.998 57.072 56.400 -0.542 0.000 0.823 322 E CB -0.138 29.123 29.700 -0.730 0.000 0.766 322 E HN 0.700 nan 8.360 nan 0.000 0.468 323 H N -2.161 116.680 119.070 -0.381 0.000 2.986 323 H HA 0.247 4.803 4.556 0.000 0.000 0.267 323 H C 1.000 176.063 175.328 -0.443 0.000 1.072 323 H CA -0.038 55.690 56.048 -0.534 0.000 1.202 323 H CB 0.428 29.476 29.762 -1.190 0.000 1.535 323 H HN 0.087 nan 8.280 nan 0.000 0.522 324 C N -0.068 119.099 119.300 -0.222 0.000 3.491 324 C HA 0.389 4.849 4.460 0.000 0.000 0.298 324 C C 1.735 176.693 174.990 -0.052 0.000 1.424 324 C CA 0.319 59.280 59.018 -0.095 0.000 1.772 324 C CB -0.077 27.634 27.740 -0.047 0.000 2.447 324 C HN 0.752 nan 8.230 nan 0.000 0.670 325 G N 1.934 110.691 108.800 -0.072 0.000 2.179 325 G HA2 -0.262 3.698 3.960 0.000 0.000 0.257 325 G HA3 -0.262 3.698 3.960 0.000 0.000 0.257 325 G C -0.170 174.717 174.900 -0.021 0.000 1.010 325 G CA 0.159 45.235 45.100 -0.039 0.000 0.736 325 G HN 0.605 nan 8.290 nan 0.000 0.513 326 I N 1.069 121.622 120.570 -0.029 0.000 2.359 326 I HA 0.579 4.749 4.170 0.000 0.000 0.294 326 I C 1.079 177.192 176.117 -0.006 0.000 0.987 326 I CA -0.540 60.757 61.300 -0.006 0.000 1.225 326 I CB 1.603 39.601 38.000 -0.003 0.000 1.366 326 I HN 0.291 nan 8.210 nan 0.000 0.466 327 A N 5.115 127.944 122.820 0.016 0.000 2.520 327 A HA 0.034 4.354 4.320 0.000 0.000 0.235 327 A C 1.047 178.646 177.584 0.026 0.000 1.065 327 A CA -0.214 51.840 52.037 0.028 0.000 0.764 327 A CB 0.225 19.255 19.000 0.050 0.000 1.002 327 A HN 0.837 nan 8.150 nan 0.000 0.502 328 L N 1.366 122.624 121.223 0.058 0.000 2.042 328 L HA -0.188 4.152 4.340 0.000 0.000 0.210 328 L C 2.235 179.092 176.870 -0.021 0.000 1.076 328 L CA 2.986 57.878 54.840 0.087 0.000 0.749 328 L CB -0.785 41.382 42.059 0.179 0.000 0.893 328 L HN 0.927 nan 8.230 nan 0.000 0.432 329 D N -0.905 119.493 120.400 -0.004 0.000 2.104 329 D HA -0.312 4.328 4.640 0.000 0.000 0.194 329 D C 1.909 178.058 176.300 -0.251 0.000 0.994 329 D CA 1.799 55.605 54.000 -0.324 0.000 0.830 329 D CB -0.361 40.450 40.800 0.019 0.000 0.959 329 D HN 0.557 nan 8.370 nan 0.000 0.452 330 E N 0.505 120.667 120.200 -0.063 0.000 2.107 330 E HA -0.069 4.281 4.350 0.000 0.000 0.191 330 E C 2.261 178.811 176.600 -0.083 0.000 0.982 330 E CA 0.757 57.143 56.400 -0.023 0.000 0.809 330 E CB -0.205 29.531 29.700 0.059 0.000 0.756 330 E HN 0.170 nan 8.360 nan 0.000 0.459 331 V N 0.951 120.816 119.914 -0.082 0.000 2.332 331 V HA -0.277 3.843 4.120 0.000 0.000 0.248 331 V C 2.443 178.441 176.094 -0.160 0.000 1.055 331 V CA 1.776 64.012 62.300 -0.106 0.000 1.038 331 V CB -0.548 31.213 31.823 -0.103 0.000 0.651 331 V HN 0.328 nan 8.190 nan 0.000 0.450 332 L N -0.679 120.433 121.223 -0.186 0.000 2.083 332 L HA -0.187 4.153 4.340 0.000 0.000 0.209 332 L C 2.792 179.609 176.870 -0.088 0.000 1.083 332 L CA 1.637 56.400 54.840 -0.128 0.000 0.752 332 L CB -0.597 41.300 42.059 -0.270 0.000 0.899 332 L HN 0.243 nan 8.230 nan 0.000 0.433 333 R N -0.294 120.089 120.500 -0.195 0.000 2.096 333 R HA -0.132 4.208 4.340 0.000 0.000 0.235 333 R C 2.260 178.163 176.300 -0.661 0.000 1.127 333 R CA 1.335 57.156 56.100 -0.466 0.000 0.968 333 R CB -0.288 29.542 30.300 -0.783 0.000 0.861 333 R HN 0.375 nan 8.270 nan 0.000 0.440 334 M N -0.466 118.900 119.600 -0.390 0.000 2.374 334 M HA -0.062 4.418 4.480 0.000 0.000 0.264 334 M C 1.918 178.199 176.300 -0.031 0.000 1.067 334 M CA 1.331 56.584 55.300 -0.078 0.000 1.103 334 M CB 0.136 32.756 32.600 0.034 0.000 1.402 334 M HN 0.144 nan 8.290 nan 0.000 0.444 335 A N -0.591 122.174 122.820 -0.092 0.000 2.348 335 A HA 0.140 4.460 4.320 0.000 0.000 0.224 335 A C 1.680 179.318 177.584 0.091 0.000 1.227 335 A CA 0.857 52.855 52.037 -0.064 0.000 0.885 335 A CB -0.262 18.540 19.000 -0.330 0.000 0.933 335 A HN 0.497 nan 8.150 nan 0.000 0.506 336 T N -3.948 110.648 114.554 0.070 0.000 3.422 336 T HA 0.127 4.477 4.350 0.000 0.000 0.179 336 T C 1.469 176.204 174.700 0.059 0.000 0.946 336 T CA 0.596 62.760 62.100 0.106 0.000 1.025 336 T CB -0.809 68.151 68.868 0.153 0.000 1.298 336 T HN 0.132 nan 8.240 nan 0.000 0.312 337 L N 0.712 121.936 121.223 0.002 0.000 2.042 337 L HA 0.066 4.406 4.340 0.000 0.000 0.210 337 L C 2.419 179.430 176.870 0.235 0.000 1.076 337 L CA 1.908 56.781 54.840 0.056 0.000 0.749 337 L CB -1.199 40.855 42.059 -0.008 0.000 0.893 337 L HN 0.424 nan 8.230 nan 0.000 0.432 338 Y N 0.376 120.744 120.300 0.112 0.000 2.133 338 Y HA -0.014 4.536 4.550 0.000 0.000 0.287 338 Y C -0.101 175.859 175.900 0.101 0.000 1.134 338 Y CA 0.513 58.714 58.100 0.167 0.000 1.133 338 Y CB -2.782 35.798 38.460 0.199 0.000 0.987 338 Y HN 0.281 nan 8.280 nan 0.000 0.502 339 P HA -0.137 nan 4.420 nan 0.000 0.216 339 P C 1.472 178.776 177.300 0.007 0.000 1.150 339 P CA 2.224 65.393 63.100 0.116 0.000 0.837 339 P CB -0.136 31.633 31.700 0.114 0.000 0.786 340 A N 0.569 123.412 122.820 0.039 0.000 1.908 340 A HA -0.217 4.103 4.320 0.000 0.000 0.218 340 A C 2.414 179.976 177.584 -0.036 0.000 1.181 340 A CA 1.751 53.791 52.037 0.004 0.000 0.627 340 A CB -1.212 17.806 19.000 0.031 0.000 0.818 340 A HN 0.087 nan 8.150 nan 0.000 0.445 341 R N -0.701 119.788 120.500 -0.019 0.000 2.075 341 R HA -0.011 4.329 4.340 0.000 0.000 0.232 341 R C 2.508 178.635 176.300 -0.289 0.000 1.126 341 R CA 1.083 57.146 56.100 -0.062 0.000 0.963 341 R CB -0.472 29.872 30.300 0.072 0.000 0.858 341 R HN 0.514 nan 8.270 nan 0.000 0.435 342 A N 1.791 124.282 122.820 -0.547 0.000 1.908 342 A HA -0.158 4.162 4.320 0.000 0.000 0.218 342 A C 2.032 179.397 177.584 -0.365 0.000 1.181 342 A CA 1.664 53.224 52.037 -0.795 0.000 0.627 342 A CB -0.597 18.104 19.000 -0.498 0.000 0.818 342 A HN 0.505 nan 8.150 nan 0.000 0.445 343 I N -4.800 115.614 120.570 -0.259 0.000 3.904 343 I HA 0.524 4.694 4.170 0.000 0.000 0.333 343 I C 0.992 177.032 176.117 -0.129 0.000 1.361 343 I CA 0.432 61.611 61.300 -0.202 0.000 1.116 343 I CB -0.208 37.664 38.000 -0.214 0.000 1.028 343 I HN 0.370 nan 8.210 nan 0.000 0.398 344 G N 2.397 111.132 108.800 -0.108 0.000 2.176 344 G HA2 -0.257 3.704 3.960 0.000 0.000 0.252 344 G HA3 -0.257 3.704 3.960 0.000 0.000 0.252 344 G C 0.526 175.400 174.900 -0.045 0.000 1.024 344 G CA 0.390 45.452 45.100 -0.063 0.000 0.755 344 G HN 0.967 nan 8.290 nan 0.000 0.507 345 V N -1.911 117.978 119.914 -0.042 0.000 3.319 345 V HA 0.427 4.547 4.120 0.000 0.000 0.317 345 V C 1.874 177.963 176.094 -0.009 0.000 1.411 345 V CA 1.047 63.331 62.300 -0.026 0.000 1.112 345 V CB 0.776 32.581 31.823 -0.029 0.000 1.031 345 V HN 0.462 nan 8.190 nan 0.000 0.448 346 E N 1.676 121.875 120.200 -0.002 0.000 2.265 346 E HA -0.283 4.067 4.350 0.000 0.000 0.196 346 E C 1.569 178.179 176.600 0.017 0.000 0.996 346 E CA 1.539 57.950 56.400 0.017 0.000 0.832 346 E CB -0.145 29.578 29.700 0.038 0.000 0.756 346 E HN 0.575 nan 8.360 nan 0.000 0.491 347 K N 0.790 121.195 120.400 0.009 0.000 2.148 347 K HA -0.087 4.233 4.320 0.000 0.000 0.204 347 K C 2.319 178.921 176.600 0.003 0.000 1.050 347 K CA 1.829 58.120 56.287 0.007 0.000 0.942 347 K CB 0.031 32.533 32.500 0.002 0.000 0.724 347 K HN 0.381 nan 8.250 nan 0.000 0.446 348 R N -1.501 118.999 120.500 0.000 0.000 2.344 348 R HA 0.300 4.640 4.340 0.000 0.000 0.209 348 R C 0.017 176.316 176.300 -0.002 0.000 0.886 348 R CA -0.047 56.051 56.100 -0.002 0.000 1.040 348 R CB 0.381 30.678 30.300 -0.004 0.000 1.114 348 R HN -0.067 nan 8.270 nan 0.000 0.547 349 L N -0.921 120.303 121.223 0.002 0.000 2.359 349 L HA 0.594 4.934 4.340 0.000 0.000 0.256 349 L C 0.291 177.165 176.870 0.007 0.000 1.026 349 L CA -0.412 54.431 54.840 0.005 0.000 0.828 349 L CB 2.381 44.446 42.059 0.011 0.000 1.406 349 L HN 0.300 nan 8.230 nan 0.000 0.413 350 G N 0.214 109.018 108.800 0.007 0.000 2.213 350 G HA2 -0.209 3.751 3.960 0.000 0.000 0.226 350 G HA3 -0.209 3.751 3.960 0.000 0.000 0.226 350 G C 0.090 174.959 174.900 -0.053 0.000 0.992 350 G CA 0.170 45.272 45.100 0.004 0.000 0.632 350 G HN 0.868 nan 8.290 nan 0.000 0.511 351 T N -1.591 112.919 114.554 -0.074 0.000 2.864 351 T HA 0.704 5.054 4.350 0.000 0.000 0.299 351 T C -0.408 174.226 174.700 -0.111 0.000 1.166 351 T CA -0.924 61.082 62.100 -0.156 0.000 1.007 351 T CB 2.067 70.828 68.868 -0.179 0.000 1.219 351 T HN 0.625 nan 8.240 nan 0.000 0.506 352 L N 1.872 123.004 121.223 -0.152 0.000 2.270 352 L HA 0.713 5.053 4.340 0.000 0.000 0.286 352 L C 0.196 177.017 176.870 -0.081 0.000 1.059 352 L CA -0.564 54.215 54.840 -0.103 0.000 0.839 352 L CB 0.143 42.135 42.059 -0.112 0.000 1.221 352 L HN 1.057 nan 8.230 nan 0.000 0.431 353 A N 2.670 125.461 122.820 -0.048 0.000 2.604 353 A HA 0.775 5.095 4.320 0.000 0.000 0.295 353 A C -0.353 177.218 177.584 -0.022 0.000 1.067 353 A CA -0.505 51.517 52.037 -0.025 0.000 0.683 353 A CB 1.241 20.241 19.000 -0.001 0.000 1.281 353 A HN 0.670 nan 8.150 nan 0.000 0.407 354 A N 0.060 122.870 122.820 -0.017 0.000 2.583 354 A HA 0.449 4.769 4.320 0.000 0.000 0.249 354 A C 1.729 179.303 177.584 -0.017 0.000 1.035 354 A CA 1.592 53.618 52.037 -0.019 0.000 0.777 354 A CB -0.925 18.067 19.000 -0.014 0.000 0.942 354 A HN 2.897 nan 8.150 nan 0.000 0.516 355 G N 2.030 110.817 108.800 -0.022 0.000 2.217 355 G HA2 -0.213 3.747 3.960 0.000 0.000 0.246 355 G HA3 -0.213 3.747 3.960 0.000 0.000 0.246 355 G C 0.416 175.305 174.900 -0.017 0.000 0.990 355 G CA 0.489 45.578 45.100 -0.019 0.000 0.627 355 G HN 0.812 nan 8.290 nan 0.000 0.522 356 K N 0.556 120.945 120.400 -0.018 0.000 2.138 356 K HA 0.515 4.835 4.320 0.000 0.000 0.251 356 K C 0.857 177.446 176.600 -0.019 0.000 1.015 356 K CA -0.514 55.763 56.287 -0.016 0.000 0.917 356 K CB 1.435 33.925 32.500 -0.017 0.000 1.021 356 K HN 0.089 nan 8.250 nan 0.000 0.485 357 V N 1.543 121.449 119.914 -0.013 0.000 2.673 357 V HA -0.042 4.078 4.120 0.000 0.000 0.303 357 V C 0.668 176.754 176.094 -0.014 0.000 1.046 357 V CA -0.036 62.258 62.300 -0.011 0.000 1.126 357 V CB 0.794 32.616 31.823 -0.002 0.000 0.934 357 V HN 0.818 nan 8.190 nan 0.000 0.487 358 A N 5.234 128.044 122.820 -0.017 0.000 3.026 358 A HA 0.314 4.634 4.320 0.000 0.000 0.272 358 A C 0.243 177.829 177.584 0.004 0.000 1.782 358 A CA -0.218 51.808 52.037 -0.018 0.000 1.451 358 A CB -0.995 17.983 19.000 -0.036 0.000 1.081 358 A HN 0.779 nan 8.150 nan 0.000 0.611 359 N N 1.001 119.703 118.700 0.003 0.000 2.443 359 N HA 0.704 5.444 4.740 0.000 0.000 0.269 359 N C -1.092 174.415 175.510 -0.006 0.000 0.985 359 N CA -0.122 52.933 53.050 0.008 0.000 0.921 359 N CB 1.468 39.965 38.487 0.016 0.000 1.195 359 N HN 0.365 nan 8.380 nan 0.000 0.492 360 L N 0.086 121.301 121.223 -0.013 0.000 2.415 360 L HA 0.687 5.027 4.340 0.000 0.000 0.256 360 L C 0.175 177.006 176.870 -0.065 0.000 1.010 360 L CA -0.621 54.203 54.840 -0.028 0.000 0.826 360 L CB 2.297 44.357 42.059 0.002 0.000 1.405 360 L HN 0.292 nan 8.230 nan 0.000 0.410 361 T N 0.205 114.697 114.554 -0.103 0.000 2.903 361 T HA 0.914 5.264 4.350 0.000 0.000 0.299 361 T C -1.595 173.103 174.700 -0.003 0.000 1.093 361 T CA -0.236 61.802 62.100 -0.102 0.000 1.002 361 T CB 1.635 70.324 68.868 -0.298 0.000 1.127 361 T HN 0.853 nan 8.240 nan 0.000 0.488 362 A N 3.024 125.866 122.820 0.036 0.000 2.374 362 A HA 0.963 5.283 4.320 0.000 0.000 0.317 362 A C -1.247 176.403 177.584 0.110 0.000 1.094 362 A CA -0.791 51.239 52.037 -0.012 0.000 0.765 362 A CB 0.781 19.757 19.000 -0.040 0.000 1.268 362 A HN 0.967 nan 8.150 nan 0.000 0.438 363 F N -0.881 119.085 119.950 0.027 0.000 2.631 363 F HA 0.731 5.259 4.527 0.000 0.000 0.308 363 F C 0.237 176.016 175.800 -0.036 0.000 1.097 363 F CA -0.502 57.512 58.000 0.024 0.000 0.952 363 F CB 0.924 39.981 39.000 0.096 0.000 1.307 363 F HN 0.648 nan 8.300 nan 0.000 0.450 364 T N -1.676 112.945 114.554 0.110 0.000 2.828 364 T HA 0.333 4.683 4.350 0.000 0.000 0.290 364 T C -2.092 172.561 174.700 -0.079 0.000 1.019 364 T CA -1.509 60.579 62.100 -0.019 0.000 1.031 364 T CB 1.009 69.880 68.868 0.005 0.000 1.001 364 T HN 0.494 nan 8.240 nan 0.000 0.531 365 P HA -0.011 nan 4.420 nan 0.000 0.223 365 P C 0.751 177.822 177.300 -0.381 0.000 1.144 365 P CA 0.790 63.720 63.100 -0.284 0.000 0.783 365 P CB 0.023 31.616 31.700 -0.179 0.000 0.771 366 D N -1.922 118.373 120.400 -0.175 0.000 2.325 366 D HA 0.088 4.728 4.640 0.000 0.000 0.225 366 D C -0.152 176.229 176.300 0.134 0.000 1.096 366 D CA -0.179 53.814 54.000 -0.012 0.000 0.844 366 D CB -0.391 40.439 40.800 0.051 0.000 0.925 366 D HN 0.020 nan 8.370 nan 0.000 0.513 367 F N -0.483 119.568 119.950 0.168 0.000 3.058 367 F HA -0.257 4.270 4.527 0.000 0.000 0.295 367 F C 0.662 176.521 175.800 0.098 0.000 0.875 367 F CA 0.342 58.403 58.000 0.102 0.000 1.150 367 F CB -1.834 37.139 39.000 -0.045 0.000 1.175 367 F HN -0.088 nan 8.300 nan 0.000 0.599 368 K N 1.608 122.141 120.400 0.222 0.000 2.213 368 K HA 0.473 4.793 4.320 0.000 0.000 0.270 368 K C 0.251 176.973 176.600 0.204 0.000 1.002 368 K CA -0.712 55.678 56.287 0.173 0.000 0.868 368 K CB 0.808 33.376 32.500 0.114 0.000 1.093 368 K HN 0.020 nan 8.250 nan 0.000 0.454 369 I N 4.534 125.213 120.570 0.182 0.000 2.618 369 I HA -0.069 4.101 4.170 0.000 0.000 0.284 369 I C 1.617 177.803 176.117 0.115 0.000 1.146 369 I CA 0.605 62.012 61.300 0.178 0.000 1.425 369 I CB 0.815 38.892 38.000 0.128 0.000 1.383 369 I HN 0.836 nan 8.210 nan 0.000 0.562 370 T N 3.148 117.763 114.554 0.100 0.000 3.018 370 T HA 0.237 4.587 4.350 0.000 0.000 0.246 370 T C 0.676 175.396 174.700 0.033 0.000 1.026 370 T CA 0.007 62.138 62.100 0.052 0.000 1.081 370 T CB 0.599 69.485 68.868 0.030 0.000 0.970 370 T HN 0.505 nan 8.240 nan 0.000 0.475 371 K N 0.671 121.093 120.400 0.035 0.000 2.502 371 K HA 0.641 4.961 4.320 0.000 0.000 0.257 371 K C -1.585 175.024 176.600 0.015 0.000 0.938 371 K CA -0.649 55.649 56.287 0.019 0.000 0.819 371 K CB 2.575 35.083 32.500 0.013 0.000 1.333 371 K HN -0.035 nan 8.250 nan 0.000 0.434 372 T N 1.967 116.526 114.554 0.008 0.000 2.886 372 T HA 0.575 4.926 4.350 0.000 0.000 0.292 372 T C -0.751 173.956 174.700 0.012 0.000 1.012 372 T CA -0.617 61.480 62.100 -0.004 0.000 0.982 372 T CB 0.960 69.823 68.868 -0.008 0.000 1.018 372 T HN 0.358 nan 8.240 nan 0.000 0.451 373 I N 2.413 122.994 120.570 0.017 0.000 2.499 373 I HA 0.589 4.760 4.170 0.000 0.000 0.288 373 I C -1.018 175.122 176.117 0.039 0.000 1.048 373 I CA -1.074 60.254 61.300 0.045 0.000 1.062 373 I CB 2.209 40.257 38.000 0.079 0.000 1.238 373 I HN 0.257 nan 8.210 nan 0.000 0.426 374 V N 5.739 125.682 119.914 0.048 0.000 2.525 374 V HA 0.338 4.458 4.120 0.000 0.000 0.299 374 V C 0.114 176.237 176.094 0.048 0.000 1.034 374 V CA -0.738 61.589 62.300 0.044 0.000 0.863 374 V CB 1.680 33.531 31.823 0.047 0.000 0.999 374 V HN 0.873 nan 8.190 nan 0.000 0.423 375 N N 3.976 122.699 118.700 0.038 0.000 2.710 375 N HA -0.242 4.498 4.740 0.000 0.000 0.249 375 N C 1.251 176.786 175.510 0.042 0.000 1.059 375 N CA 1.571 54.640 53.050 0.031 0.000 0.720 375 N CB -0.868 37.637 38.487 0.030 0.000 0.983 375 N HN 1.564 nan 8.380 nan 0.000 0.544 376 G N -1.467 107.367 108.800 0.055 0.000 2.205 376 G HA2 -0.332 3.628 3.960 0.000 0.000 0.261 376 G HA3 -0.332 3.628 3.960 0.000 0.000 0.261 376 G C -0.010 175.006 174.900 0.194 0.000 0.980 376 G CA 0.366 45.527 45.100 0.102 0.000 0.632 376 G HN 0.497 nan 8.290 nan 0.000 0.533 377 N N 0.913 119.684 118.700 0.118 0.000 2.438 377 N HA 0.373 5.113 4.740 0.000 0.000 0.282 377 N C -0.365 175.182 175.510 0.063 0.000 1.037 377 N CA -0.303 52.801 53.050 0.090 0.000 0.942 377 N CB 1.431 39.953 38.487 0.059 0.000 1.136 377 N HN 0.465 nan 8.380 nan 0.000 0.481 378 E N 1.577 121.791 120.200 0.022 0.000 2.104 378 E HA 0.076 4.426 4.350 0.000 0.000 0.278 378 E C 0.956 177.558 176.600 0.003 0.000 1.127 378 E CA -0.268 56.133 56.400 0.001 0.000 0.897 378 E CB 0.414 30.083 29.700 -0.051 0.000 1.043 378 E HN 0.456 nan 8.360 nan 0.000 0.410 379 V N 1.783 121.705 119.914 0.014 0.000 3.590 379 V HA 0.198 4.318 4.120 0.000 0.000 0.265 379 V C 0.454 176.554 176.094 0.010 0.000 1.239 379 V CA -0.190 62.118 62.300 0.014 0.000 1.117 379 V CB 0.545 32.381 31.823 0.022 0.000 0.818 379 V HN 0.238 nan 8.190 nan 0.000 0.451 380 V N 0.424 120.343 119.914 0.008 0.000 2.686 380 V HA 0.596 4.716 4.120 0.000 0.000 0.306 380 V C -0.524 175.574 176.094 0.005 0.000 1.065 380 V CA -0.018 62.288 62.300 0.009 0.000 0.894 380 V CB 1.950 33.782 31.823 0.015 0.000 1.004 380 V HN 0.375 nan 8.190 nan 0.000 0.424 381 T N 5.352 119.908 114.554 0.003 0.000 2.930 381 T HA 0.564 4.914 4.350 0.000 0.000 0.313 381 T C -0.695 174.009 174.700 0.006 0.000 1.019 381 T CA -0.518 61.581 62.100 -0.000 0.000 1.004 381 T CB 1.100 69.960 68.868 -0.012 0.000 0.987 381 T HN 0.637 nan 8.240 nan 0.000 0.456 382 Q N 0.000 119.808 119.800 0.013 0.000 2.315 382 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 382 Q CA 0.000 55.814 55.803 0.018 0.000 1.022 382 Q CB 0.000 28.755 28.738 0.029 0.000 1.108 382 Q HN 0.000 nan 8.270 nan 0.000 0.481