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 3da4_1_A DATA FIRST_RESID 2 DATA SEQUENCE ETLTVHAPSP STNLPSYGNG AFSLSAPHVP GAGPLLVQVV YSFFQSPNMC DATA SEQUENCE LQALTQLEDY IKKHGASNPL TLQIISTNIG YFCNADRNLV LHPGISVYDA DATA SEQUENCE YHFAKPAPSQ YDYRSMNMKQ MSGNVTTPIV ALAHYLWGNG AERSVNIANI DATA SEQUENCE GLKISPMKIN QIKDIIKSGV VGTFPVSTKF THATGDYNVI TGAYLGNITL DATA SEQUENCE KTEGTLTISA NGSWTYNGVV RSYDDKYDFN ASTHRGIIGE SLTRLGAMFS DATA SEQUENCE GKEYQILLPG EIHIKESGKR 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.609 176.600 0.015 0.000 1.382 2 E CA 0.000 56.409 56.400 0.014 0.000 0.976 2 E CB 0.000 29.710 29.700 0.017 0.000 0.812 3 T N 1.034 115.603 114.554 0.025 0.000 2.900 3 T HA 0.487 4.818 4.350 -0.031 0.000 0.307 3 T C 0.433 175.186 174.700 0.088 0.000 1.065 3 T CA -0.362 61.756 62.100 0.030 0.000 1.105 3 T CB 0.254 69.161 68.868 0.066 0.000 0.979 3 T HN 0.240 nan 8.240 nan 0.000 0.544 4 L N 1.750 123.062 121.223 0.149 0.000 2.343 4 L HA 0.407 4.728 4.340 -0.031 0.000 0.275 4 L C 0.815 177.893 176.870 0.346 0.000 1.056 4 L CA -0.902 54.097 54.840 0.265 0.000 0.804 4 L CB 1.210 43.492 42.059 0.370 0.000 1.203 4 L HN 0.707 nan 8.230 nan 0.000 0.440 5 T N 2.088 116.779 114.554 0.228 0.000 2.780 5 T HA 0.336 4.667 4.350 -0.031 0.000 0.294 5 T C -0.030 174.784 174.700 0.190 0.000 0.949 5 T CA -0.361 61.850 62.100 0.185 0.000 1.074 5 T CB 1.010 69.949 68.868 0.119 0.000 0.910 5 T HN 0.209 nan 8.240 nan 0.000 0.501 6 V N 4.978 125.005 119.914 0.189 0.000 2.407 6 V HA 0.185 4.286 4.120 -0.031 0.000 0.278 6 V C 0.664 177.005 176.094 0.412 0.000 1.037 6 V CA -0.954 61.470 62.300 0.208 0.000 0.900 6 V CB 0.889 32.783 31.823 0.118 0.000 0.983 6 V HN 0.806 nan 8.190 nan 0.000 0.459 7 H N 3.737 122.889 119.070 0.138 0.000 2.928 7 H HA 0.275 4.817 4.556 -0.023 0.000 0.338 7 H C 0.451 175.545 175.328 -0.390 0.000 1.047 7 H CA 0.337 56.370 56.048 -0.026 0.000 1.435 7 H CB 1.287 31.000 29.762 -0.081 0.000 1.428 7 H HN 0.858 nan 8.280 nan 0.000 0.590 8 A N 6.810 129.116 122.820 -0.857 0.000 2.561 8 A HA 0.127 4.428 4.320 -0.031 0.000 0.234 8 A C -2.150 175.007 177.584 -0.712 0.000 1.055 8 A CA -0.920 50.205 52.037 -1.520 0.000 0.756 8 A CB -0.423 18.136 19.000 -0.735 0.000 0.986 8 A HN 0.559 nan 8.150 nan 0.000 0.505 9 P HA 0.189 nan 4.420 nan 0.000 0.265 9 P C -0.326 176.879 177.300 -0.159 0.000 1.193 9 P CA 0.523 63.438 63.100 -0.308 0.000 0.765 9 P CB 0.761 32.445 31.700 -0.028 0.000 0.823 10 S N 2.173 117.800 115.700 -0.122 0.000 2.543 10 S HA 0.471 4.922 4.470 -0.031 0.000 0.274 10 S C -2.580 171.947 174.600 -0.121 0.000 1.149 10 S CA -1.449 56.679 58.200 -0.120 0.000 0.866 10 S CB 1.607 64.766 63.200 -0.068 0.000 1.111 10 S HN 0.025 nan 8.310 nan 0.000 0.457 11 P HA -0.042 nan 4.420 nan 0.000 0.217 11 P C 1.196 178.436 177.300 -0.101 0.000 1.148 11 P CA 1.270 64.313 63.100 -0.094 0.000 0.828 11 P CB -0.039 31.609 31.700 -0.088 0.000 0.783 12 S N -1.764 113.863 115.700 -0.121 0.000 2.522 12 S HA -0.038 4.413 4.470 -0.031 0.000 0.227 12 S C 1.578 176.066 174.600 -0.186 0.000 0.986 12 S CA 1.603 59.723 58.200 -0.133 0.000 0.929 12 S CB -0.715 62.410 63.200 -0.125 0.000 0.769 12 S HN 0.403 nan 8.310 nan 0.000 0.529 13 T N -2.144 112.268 114.554 -0.236 0.000 2.966 13 T HA 0.222 4.554 4.350 -0.031 0.000 0.254 13 T C 0.333 174.925 174.700 -0.180 0.000 0.961 13 T CA -0.458 61.466 62.100 -0.293 0.000 0.915 13 T CB -0.112 68.387 68.868 -0.615 0.000 1.186 13 T HN -0.006 nan 8.240 nan 0.000 0.505 14 N N 1.956 120.576 118.700 -0.133 0.000 2.441 14 N HA 0.352 5.073 4.740 -0.031 0.000 0.251 14 N C -0.105 175.369 175.510 -0.060 0.000 1.242 14 N CA -0.230 52.776 53.050 -0.074 0.000 0.898 14 N CB 0.350 38.818 38.487 -0.031 0.000 1.100 14 N HN 0.388 nan 8.380 nan 0.000 0.443 15 L N 2.668 123.862 121.223 -0.048 0.000 2.464 15 L HA 0.170 4.491 4.340 -0.031 0.000 0.264 15 L C -0.986 175.881 176.870 -0.005 0.000 1.199 15 L CA -1.379 53.431 54.840 -0.050 0.000 0.818 15 L CB 0.228 42.230 42.059 -0.095 0.000 1.102 15 L HN 0.395 nan 8.230 nan 0.000 0.473 16 P HA -0.117 nan 4.420 nan 0.000 0.222 16 P C -0.047 177.293 177.300 0.067 0.000 1.142 16 P CA 1.045 64.154 63.100 0.016 0.000 0.788 16 P CB 0.272 31.971 31.700 -0.001 0.000 0.767 17 S N -3.093 112.635 115.700 0.047 0.000 2.537 17 S HA 0.307 4.758 4.470 -0.031 0.000 0.271 17 S C -1.493 173.022 174.600 -0.141 0.000 1.148 17 S CA -0.865 57.362 58.200 0.045 0.000 0.868 17 S CB 0.347 63.535 63.200 -0.019 0.000 1.115 17 S HN -0.047 nan 8.310 nan 0.000 0.461 18 Y N 3.301 123.224 120.300 -0.629 0.000 2.712 18 Y HA 0.339 4.870 4.550 -0.032 0.000 0.333 18 Y C 1.438 176.881 175.900 -0.762 0.000 1.225 18 Y CA 1.829 59.375 58.100 -0.923 0.000 1.499 18 Y CB 0.243 37.898 38.460 -1.341 0.000 1.288 18 Y HN 1.204 nan 8.280 nan 0.000 0.575 19 G N 4.570 112.636 108.800 -1.224 0.000 2.203 19 G HA2 -0.441 3.501 3.960 -0.031 0.000 0.263 19 G HA3 -0.441 3.501 3.960 -0.031 0.000 0.263 19 G C 0.516 174.856 174.900 -0.933 0.000 1.012 19 G CA 0.574 44.470 45.100 -2.006 0.000 0.749 19 G HN 1.202 nan 8.290 nan 0.000 0.512 20 N N -1.568 116.810 118.700 -0.537 0.000 2.696 20 N HA -0.091 4.630 4.740 -0.031 0.000 0.249 20 N C 1.896 177.292 175.510 -0.189 0.000 1.090 20 N CA 2.727 55.612 53.050 -0.276 0.000 0.716 20 N CB -1.137 37.223 38.487 -0.211 0.000 1.020 20 N HN 2.215 nan 8.380 nan 0.000 0.548 21 G N -2.415 106.258 108.800 -0.212 0.000 2.220 21 G HA2 -0.307 3.635 3.960 -0.031 0.000 0.269 21 G HA3 -0.307 3.635 3.960 -0.031 0.000 0.269 21 G C 1.089 175.957 174.900 -0.052 0.000 0.977 21 G CA 1.281 46.321 45.100 -0.100 0.000 0.634 21 G HN 1.240 nan 8.290 nan 0.000 0.539 22 A N -0.605 122.175 122.820 -0.067 0.000 1.975 22 A HA 0.623 4.924 4.320 -0.031 0.000 0.215 22 A C 0.849 178.564 177.584 0.218 0.000 1.170 22 A CA 1.636 53.729 52.037 0.094 0.000 0.656 22 A CB -0.128 18.982 19.000 0.183 0.000 0.821 22 A HN 1.551 nan 8.150 nan 0.000 0.449 23 F N -1.874 118.143 119.950 0.112 0.000 2.613 23 F HA 0.745 5.254 4.527 -0.029 0.000 0.314 23 F C -0.354 175.588 175.800 0.236 0.000 1.075 23 F CA -0.803 57.290 58.000 0.154 0.000 0.945 23 F CB 1.239 40.342 39.000 0.171 0.000 1.310 23 F HN -0.015 nan 8.300 nan 0.000 0.467 24 S N 1.602 117.545 115.700 0.406 0.000 2.599 24 S HA 0.727 5.178 4.470 -0.031 0.000 0.287 24 S C -1.621 173.132 174.600 0.254 0.000 1.105 24 S CA -0.846 57.489 58.200 0.224 0.000 0.899 24 S CB 1.859 65.133 63.200 0.124 0.000 1.100 24 S HN 1.016 nan 8.310 nan 0.000 0.482 25 L N 2.236 123.380 121.223 -0.131 0.000 2.281 25 L HA 0.771 5.092 4.340 -0.031 0.000 0.285 25 L C -0.088 176.903 176.870 0.201 0.000 1.074 25 L CA 0.942 55.785 54.840 0.005 0.000 0.817 25 L CB 0.598 42.479 42.059 -0.296 0.000 1.168 25 L HN 0.970 nan 8.230 nan 0.000 0.434 26 S N 3.222 118.973 115.700 0.086 0.000 2.611 26 S HA 0.815 5.266 4.470 -0.031 0.000 0.268 26 S C -0.940 173.127 174.600 -0.888 0.000 1.156 26 S CA -0.280 57.914 58.200 -0.009 0.000 0.817 26 S CB 0.926 64.181 63.200 0.092 0.000 1.122 26 S HN 1.008 nan 8.310 nan 0.000 0.466 27 A N 2.718 125.005 122.820 -0.890 0.000 2.483 27 A HA 0.554 4.855 4.320 -0.031 0.000 0.238 27 A C -2.454 174.779 177.584 -0.584 0.000 1.070 27 A CA -0.556 50.786 52.037 -1.159 0.000 0.770 27 A CB -0.964 17.845 19.000 -0.319 0.000 1.008 27 A HN 0.582 nan 8.150 nan 0.000 0.497 28 P HA -0.070 nan 4.420 nan 0.000 0.264 28 P C -0.308 176.966 177.300 -0.043 0.000 1.173 28 P CA 0.761 63.769 63.100 -0.153 0.000 0.761 28 P CB 0.151 31.805 31.700 -0.077 0.000 0.794 29 H N 3.346 122.372 119.070 -0.073 0.000 3.017 29 H HA 0.183 4.720 4.556 -0.031 0.000 0.276 29 H C -0.708 174.606 175.328 -0.023 0.000 1.062 29 H CA -0.032 55.994 56.048 -0.037 0.000 1.486 29 H CB -0.395 29.356 29.762 -0.018 0.000 1.507 29 H HN -0.029 nan 8.280 nan 0.000 0.508 30 V N 9.448 129.193 119.914 -0.282 0.000 2.368 30 V HA 0.225 4.327 4.120 -0.031 0.000 0.266 30 V C -1.952 173.844 176.094 -0.497 0.000 1.045 30 V CA -1.687 60.434 62.300 -0.299 0.000 0.899 30 V CB 0.706 32.454 31.823 -0.125 0.000 1.006 30 V HN 0.815 nan 8.190 nan 0.000 0.470 31 P HA 0.302 nan 4.420 nan 0.000 0.271 31 P C 1.018 178.223 177.300 -0.160 0.000 1.216 31 P CA 0.727 63.583 63.100 -0.407 0.000 0.776 31 P CB 0.928 32.494 31.700 -0.223 0.000 0.881 32 G N 2.340 111.098 108.800 -0.069 0.000 2.189 32 G HA2 -0.332 3.609 3.960 -0.031 0.000 0.267 32 G HA3 -0.332 3.609 3.960 -0.031 0.000 0.267 32 G C 0.967 175.852 174.900 -0.025 0.000 0.975 32 G CA 0.360 45.444 45.100 -0.028 0.000 0.644 32 G HN 0.725 nan 8.290 nan 0.000 0.537 33 A N -0.017 122.777 122.820 -0.044 0.000 2.251 33 A HA 0.606 4.907 4.320 -0.031 0.000 0.209 33 A C 2.281 179.869 177.584 0.008 0.000 1.187 33 A CA 1.672 53.696 52.037 -0.021 0.000 0.823 33 A CB -0.467 18.513 19.000 -0.033 0.000 0.846 33 A HN 2.620 nan 8.150 nan 0.000 0.486 34 G N -0.366 108.450 108.800 0.026 0.000 2.693 34 G HA2 -0.106 3.835 3.960 -0.031 0.000 0.226 34 G HA3 -0.106 3.835 3.960 -0.031 0.000 0.226 34 G C -2.561 172.377 174.900 0.062 0.000 1.354 34 G CA -0.457 44.669 45.100 0.043 0.000 0.873 34 G HN 0.366 nan 8.290 nan 0.000 0.562 35 P HA 0.386 nan 4.420 nan 0.000 0.266 35 P C 0.135 177.468 177.300 0.056 0.000 1.195 35 P CA -0.481 62.652 63.100 0.055 0.000 0.768 35 P CB 0.465 32.187 31.700 0.038 0.000 0.838 36 L N 4.211 125.474 121.223 0.066 0.000 2.418 36 L HA 0.145 4.466 4.340 -0.031 0.000 0.274 36 L C -0.623 176.278 176.870 0.051 0.000 1.135 36 L CA 0.544 55.422 54.840 0.063 0.000 0.870 36 L CB -0.629 41.472 42.059 0.069 0.000 1.154 36 L HN 0.215 nan 8.230 nan 0.000 0.462 37 L N 5.440 126.689 121.223 0.043 0.000 2.334 37 L HA 0.341 4.663 4.340 -0.031 0.000 0.272 37 L C 1.225 178.112 176.870 0.028 0.000 1.020 37 L CA -0.750 54.106 54.840 0.027 0.000 0.812 37 L CB 1.573 43.639 42.059 0.012 0.000 1.264 37 L HN 0.445 nan 8.230 nan 0.000 0.439 38 V N 1.645 121.557 119.914 -0.004 0.000 2.453 38 V HA -0.313 3.788 4.120 -0.031 0.000 0.252 38 V C 2.240 178.295 176.094 -0.066 0.000 1.068 38 V CA 2.384 64.650 62.300 -0.056 0.000 1.070 38 V CB -0.136 31.613 31.823 -0.124 0.000 0.664 38 V HN 1.038 nan 8.190 nan 0.000 0.461 39 Q N 0.006 119.776 119.800 -0.051 0.000 2.061 39 Q HA -0.153 4.168 4.340 -0.031 0.000 0.204 39 Q C 2.008 178.065 176.000 0.095 0.000 0.984 39 Q CA 2.864 58.649 55.803 -0.029 0.000 0.846 39 Q CB -0.747 27.966 28.738 -0.042 0.000 0.902 39 Q HN 0.549 nan 8.270 nan 0.000 0.421 40 V N -0.341 119.629 119.914 0.094 0.000 2.255 40 V HA -0.253 3.849 4.120 -0.031 0.000 0.247 40 V C 2.347 178.587 176.094 0.243 0.000 1.051 40 V CA 1.796 64.179 62.300 0.139 0.000 1.018 40 V CB -0.817 31.060 31.823 0.091 0.000 0.641 40 V HN 0.292 nan 8.190 nan 0.000 0.445 41 V N -1.096 118.964 119.914 0.244 0.000 2.358 41 V HA -0.279 3.822 4.120 -0.031 0.000 0.246 41 V C 2.199 178.674 176.094 0.635 0.000 1.047 41 V CA 2.243 64.811 62.300 0.446 0.000 1.035 41 V CB -0.937 31.131 31.823 0.408 0.000 0.658 41 V HN 0.590 nan 8.190 nan 0.000 0.452 42 Y N 1.570 121.925 120.300 0.093 0.000 2.097 42 Y HA -0.278 4.254 4.550 -0.031 0.000 0.282 42 Y C 2.816 178.857 175.900 0.235 0.000 1.152 42 Y CA 2.141 60.227 58.100 -0.023 0.000 1.136 42 Y CB -0.251 38.025 38.460 -0.306 0.000 0.975 42 Y HN 0.194 nan 8.280 nan 0.000 0.498 43 S N 0.156 116.092 115.700 0.392 0.000 2.382 43 S HA -0.197 4.254 4.470 -0.031 0.000 0.228 43 S C 1.735 176.475 174.600 0.233 0.000 1.027 43 S CA 1.263 59.629 58.200 0.277 0.000 0.991 43 S CB -0.837 62.505 63.200 0.237 0.000 0.823 43 S HN 0.607 nan 8.310 nan 0.000 0.469 44 F N 1.646 121.690 119.950 0.158 0.000 2.095 44 F HA -0.104 4.404 4.527 -0.032 0.000 0.298 44 F C 1.689 177.484 175.800 -0.007 0.000 1.104 44 F CA 1.251 59.293 58.000 0.071 0.000 1.232 44 F CB -0.549 38.493 39.000 0.070 0.000 0.987 44 F HN 0.138 nan 8.300 nan 0.000 0.475 45 F N 0.381 120.273 119.950 -0.097 0.000 2.269 45 F HA -0.175 4.333 4.527 -0.032 0.000 0.301 45 F C 2.481 178.122 175.800 -0.265 0.000 1.082 45 F CA 1.493 59.331 58.000 -0.270 0.000 1.360 45 F CB -0.595 38.395 39.000 -0.017 0.000 1.041 45 F HN 0.057 nan 8.300 nan 0.000 0.512 46 Q N 0.645 120.430 119.800 -0.026 0.000 2.369 46 Q HA -0.041 4.280 4.340 -0.031 0.000 0.206 46 Q C 0.905 176.862 176.000 -0.071 0.000 0.963 46 Q CA 0.434 56.210 55.803 -0.045 0.000 0.894 46 Q CB -0.163 28.570 28.738 -0.008 0.000 0.965 46 Q HN 0.324 nan 8.270 nan 0.000 0.475 47 S N -1.186 114.423 115.700 -0.153 0.000 2.646 47 S HA 0.351 4.802 4.470 -0.031 0.000 0.276 47 S C -1.999 172.485 174.600 -0.193 0.000 1.222 47 S CA -1.357 56.765 58.200 -0.131 0.000 1.014 47 S CB 1.259 64.402 63.200 -0.094 0.000 0.991 47 S HN -0.068 nan 8.310 nan 0.000 0.533 48 P HA -0.079 nan 4.420 nan 0.000 0.219 48 P C 0.932 178.155 177.300 -0.129 0.000 1.146 48 P CA 0.982 64.036 63.100 -0.077 0.000 0.808 48 P CB -0.111 31.576 31.700 -0.023 0.000 0.779 49 N N -0.320 118.288 118.700 -0.154 0.000 2.364 49 N HA -0.149 4.572 4.740 -0.031 0.000 0.183 49 N C 1.518 176.861 175.510 -0.280 0.000 1.022 49 N CA 1.475 54.459 53.050 -0.110 0.000 0.883 49 N CB -0.527 37.988 38.487 0.046 0.000 0.965 49 N HN 0.312 nan 8.380 nan 0.000 0.438 50 M N -0.552 118.586 119.600 -0.769 0.000 2.229 50 M HA 0.033 4.494 4.480 -0.031 0.000 0.264 50 M C 2.388 178.545 176.300 -0.239 0.000 1.063 50 M CA 1.230 55.918 55.300 -1.020 0.000 1.114 50 M CB -1.080 30.625 32.600 -1.491 0.000 1.387 50 M HN 0.075 nan 8.290 nan 0.000 0.420 51 C N 0.049 119.275 119.300 -0.123 0.000 2.486 51 C HA 0.059 4.500 4.460 -0.031 0.000 0.279 51 C C 2.604 177.553 174.990 -0.069 0.000 1.302 51 C CA 0.598 59.614 59.018 -0.003 0.000 1.720 51 C CB -1.257 26.491 27.740 0.012 0.000 2.030 51 C HN 0.731 nan 8.230 nan 0.000 0.490 52 L N 1.577 122.771 121.223 -0.048 0.000 2.012 52 L HA -0.125 4.196 4.340 -0.031 0.000 0.210 52 L C 2.564 179.440 176.870 0.011 0.000 1.073 52 L CA 2.505 57.331 54.840 -0.023 0.000 0.748 52 L CB -1.291 40.766 42.059 -0.004 0.000 0.891 52 L HN 0.450 nan 8.230 nan 0.000 0.431 53 Q N -0.253 119.587 119.800 0.067 0.000 2.050 53 Q HA -0.143 4.178 4.340 -0.031 0.000 0.202 53 Q C 2.160 178.243 176.000 0.137 0.000 0.980 53 Q CA 2.325 58.212 55.803 0.141 0.000 0.840 53 Q CB -0.576 28.353 28.738 0.318 0.000 0.898 53 Q HN 0.569 nan 8.270 nan 0.000 0.424 54 A N 0.172 123.083 122.820 0.151 0.000 1.877 54 A HA -0.141 4.161 4.320 -0.031 0.000 0.216 54 A C 2.200 179.804 177.584 0.034 0.000 1.186 54 A CA 1.560 53.725 52.037 0.214 0.000 0.620 54 A CB -0.853 18.218 19.000 0.120 0.000 0.822 54 A HN 0.455 nan 8.150 nan 0.000 0.443 55 L N -0.924 120.252 121.223 -0.078 0.000 2.017 55 L HA -0.162 4.159 4.340 -0.031 0.000 0.208 55 L C 2.828 179.682 176.870 -0.026 0.000 1.073 55 L CA 1.785 56.577 54.840 -0.079 0.000 0.745 55 L CB -0.971 41.027 42.059 -0.102 0.000 0.894 55 L HN 0.344 nan 8.230 nan 0.000 0.432 56 T N -0.790 113.756 114.554 -0.013 0.000 2.699 56 T HA -0.276 4.055 4.350 -0.031 0.000 0.268 56 T C 1.894 176.573 174.700 -0.035 0.000 1.036 56 T CA 1.501 63.594 62.100 -0.012 0.000 1.147 56 T CB -0.197 68.672 68.868 0.003 0.000 0.862 56 T HN 0.394 nan 8.240 nan 0.000 0.446 57 Q N 0.173 119.947 119.800 -0.043 0.000 2.079 57 Q HA 0.016 4.337 4.340 -0.031 0.000 0.200 57 Q C 2.491 178.395 176.000 -0.160 0.000 0.974 57 Q CA 1.050 56.735 55.803 -0.197 0.000 0.840 57 Q CB -0.353 28.269 28.738 -0.193 0.000 0.898 57 Q HN 0.472 nan 8.270 nan 0.000 0.430 58 L N 0.735 121.945 121.223 -0.022 0.000 2.012 58 L HA -0.236 4.085 4.340 -0.031 0.000 0.210 58 L C 2.277 179.212 176.870 0.108 0.000 1.073 58 L CA 1.446 56.323 54.840 0.060 0.000 0.748 58 L CB -0.598 41.486 42.059 0.042 0.000 0.891 58 L HN 0.317 nan 8.230 nan 0.000 0.431 59 E N -0.046 120.188 120.200 0.056 0.000 2.077 59 E HA -0.217 4.115 4.350 -0.031 0.000 0.193 59 E C 1.774 178.399 176.600 0.040 0.000 0.989 59 E CA 1.267 57.701 56.400 0.058 0.000 0.800 59 E CB -0.086 29.625 29.700 0.019 0.000 0.746 59 E HN 0.486 nan 8.360 nan 0.000 0.452 60 D N 0.060 120.459 120.400 -0.002 0.000 2.117 60 D HA -0.156 4.465 4.640 -0.031 0.000 0.197 60 D C 1.707 177.998 176.300 -0.015 0.000 0.987 60 D CA 0.876 54.853 54.000 -0.038 0.000 0.829 60 D CB -0.339 40.409 40.800 -0.086 0.000 0.961 60 D HN 0.187 nan 8.370 nan 0.000 0.460 61 Y N 1.109 121.377 120.300 -0.055 0.000 2.181 61 Y HA -0.138 4.394 4.550 -0.030 0.000 0.288 61 Y C 2.255 178.281 175.900 0.209 0.000 1.146 61 Y CA 1.200 59.373 58.100 0.122 0.000 1.164 61 Y CB -0.207 38.310 38.460 0.095 0.000 0.982 61 Y HN -0.101 nan 8.280 nan 0.000 0.515 62 I N -0.019 120.719 120.570 0.280 0.000 2.226 62 I HA -0.343 3.808 4.170 -0.031 0.000 0.245 62 I C 2.285 178.436 176.117 0.057 0.000 1.100 62 I CA 1.578 63.009 61.300 0.219 0.000 1.374 62 I CB -0.354 37.789 38.000 0.238 0.000 1.057 62 I HN 0.145 nan 8.210 nan 0.000 0.413 63 K N 0.787 121.186 120.400 -0.001 0.000 2.032 63 K HA -0.197 4.104 4.320 -0.031 0.000 0.209 63 K C 2.135 178.645 176.600 -0.150 0.000 1.048 63 K CA 1.507 57.757 56.287 -0.062 0.000 0.927 63 K CB -0.095 32.367 32.500 -0.063 0.000 0.712 63 K HN 0.250 nan 8.250 nan 0.000 0.441 64 K N -0.555 119.680 120.400 -0.276 0.000 2.103 64 K HA -0.101 4.200 4.320 -0.031 0.000 0.204 64 K C 1.555 177.740 176.600 -0.691 0.000 1.052 64 K CA 1.345 57.303 56.287 -0.548 0.000 0.945 64 K CB 0.026 32.034 32.500 -0.819 0.000 0.722 64 K HN 0.329 nan 8.250 nan 0.000 0.443 65 H N -1.691 117.229 119.070 -0.251 0.000 3.058 65 H HA 0.248 4.786 4.556 -0.029 0.000 0.258 65 H C 0.047 175.352 175.328 -0.039 0.000 1.015 65 H CA 0.215 56.144 56.048 -0.198 0.000 1.210 65 H CB 1.556 31.075 29.762 -0.404 0.000 1.481 65 H HN 0.262 nan 8.280 nan 0.000 0.492 66 G N 0.405 109.254 108.800 0.082 0.000 2.911 66 G HA2 0.032 3.973 3.960 -0.031 0.000 0.686 66 G HA3 0.032 3.973 3.960 -0.031 0.000 0.686 66 G C 0.726 175.742 174.900 0.192 0.000 1.136 66 G CA -0.298 44.863 45.100 0.103 0.000 0.764 66 G HN 0.417 nan 8.290 nan 0.000 0.626 67 A N 1.265 124.195 122.820 0.183 0.000 1.933 67 A HA 0.177 4.478 4.320 -0.031 0.000 0.218 67 A C 2.632 180.430 177.584 0.356 0.000 1.175 67 A CA 2.896 55.121 52.037 0.313 0.000 0.628 67 A CB -0.492 18.562 19.000 0.091 0.000 0.814 67 A HN 2.294 nan 8.150 nan 0.000 0.444 68 S N -0.361 115.470 115.700 0.217 0.000 2.593 68 S HA 0.024 4.476 4.470 -0.031 0.000 0.217 68 S C 0.678 175.378 174.600 0.168 0.000 0.966 68 S CA -0.055 58.260 58.200 0.191 0.000 0.914 68 S CB -0.526 62.748 63.200 0.124 0.000 0.776 68 S HN 0.474 nan 8.310 nan 0.000 0.523 69 N N 3.596 122.404 118.700 0.180 0.000 2.440 69 N HA 0.141 4.862 4.740 -0.031 0.000 0.265 69 N C -1.904 173.700 175.510 0.157 0.000 1.239 69 N CA -1.625 51.524 53.050 0.166 0.000 0.909 69 N CB 1.086 39.695 38.487 0.203 0.000 1.066 69 N HN -0.004 nan 8.380 nan 0.000 0.474 70 P HA -0.174 nan 4.420 nan 0.000 0.216 70 P C 1.520 178.864 177.300 0.072 0.000 1.153 70 P CA 0.661 63.813 63.100 0.086 0.000 0.858 70 P CB 0.250 31.987 31.700 0.062 0.000 0.789 71 L N -0.881 120.395 121.223 0.089 0.000 2.046 71 L HA -0.116 4.205 4.340 -0.031 0.000 0.208 71 L C 2.053 178.962 176.870 0.064 0.000 1.077 71 L CA 2.169 57.046 54.840 0.063 0.000 0.747 71 L CB -1.725 40.388 42.059 0.089 0.000 0.896 71 L HN -0.037 nan 8.230 nan 0.000 0.432 72 T N -0.091 114.608 114.554 0.243 0.000 2.652 72 T HA -0.208 4.124 4.350 -0.031 0.000 0.267 72 T C 1.997 176.735 174.700 0.064 0.000 1.039 72 T CA 1.897 64.172 62.100 0.291 0.000 1.153 72 T CB -0.365 68.752 68.868 0.416 0.000 0.863 72 T HN 0.297 nan 8.240 nan 0.000 0.428 73 L N 0.676 121.938 121.223 0.065 0.000 2.042 73 L HA -0.206 4.115 4.340 -0.031 0.000 0.210 73 L C 2.914 179.763 176.870 -0.035 0.000 1.076 73 L CA 1.558 56.389 54.840 -0.016 0.000 0.749 73 L CB -0.617 41.474 42.059 0.053 0.000 0.893 73 L HN 0.345 nan 8.230 nan 0.000 0.432 74 Q N -0.285 119.493 119.800 -0.037 0.000 2.119 74 Q HA -0.165 4.156 4.340 -0.031 0.000 0.201 74 Q C 2.350 178.277 176.000 -0.122 0.000 0.972 74 Q CA 1.318 57.079 55.803 -0.070 0.000 0.847 74 Q CB -0.045 28.648 28.738 -0.076 0.000 0.903 74 Q HN 0.522 nan 8.270 nan 0.000 0.433 75 I N 0.354 120.805 120.570 -0.199 0.000 2.252 75 I HA -0.289 3.863 4.170 -0.031 0.000 0.245 75 I C 2.079 178.071 176.117 -0.209 0.000 1.102 75 I CA 1.033 62.144 61.300 -0.314 0.000 1.385 75 I CB -0.105 37.538 38.000 -0.596 0.000 1.064 75 I HN 0.206 nan 8.210 nan 0.000 0.414 76 I N -0.387 120.100 120.570 -0.138 0.000 2.099 76 I HA -0.367 3.784 4.170 -0.031 0.000 0.239 76 I C 2.772 178.922 176.117 0.054 0.000 1.066 76 I CA 1.595 62.844 61.300 -0.085 0.000 1.324 76 I CB -0.485 37.384 38.000 -0.218 0.000 1.037 76 I HN 0.183 nan 8.210 nan 0.000 0.401 77 S N 0.037 115.792 115.700 0.092 0.000 2.359 77 S HA -0.235 4.216 4.470 -0.031 0.000 0.223 77 S C 2.071 176.706 174.600 0.058 0.000 1.039 77 S CA 2.468 60.745 58.200 0.129 0.000 1.042 77 S CB -0.384 62.803 63.200 -0.023 0.000 0.915 77 S HN 0.457 nan 8.310 nan 0.000 0.439 78 T N 2.201 116.758 114.554 0.005 0.000 2.737 78 T HA -0.045 4.286 4.350 -0.031 0.000 0.265 78 T C 1.729 176.534 174.700 0.174 0.000 1.038 78 T CA 1.439 63.577 62.100 0.063 0.000 1.144 78 T CB -0.578 68.275 68.868 -0.024 0.000 0.866 78 T HN 0.530 nan 8.240 nan 0.000 0.434 79 N N 0.623 119.303 118.700 -0.033 0.000 2.120 79 N HA 0.006 4.727 4.740 -0.031 0.000 0.188 79 N C 1.919 177.625 175.510 0.327 0.000 1.024 79 N CA 0.980 53.978 53.050 -0.086 0.000 0.852 79 N CB -0.200 38.018 38.487 -0.448 0.000 1.003 79 N HN 0.315 nan 8.380 nan 0.000 0.424 80 I N 0.995 121.709 120.570 0.241 0.000 2.286 80 I HA -0.157 3.994 4.170 -0.031 0.000 0.248 80 I C 2.603 178.908 176.117 0.313 0.000 1.115 80 I CA 0.863 62.347 61.300 0.306 0.000 1.392 80 I CB -0.694 37.507 38.000 0.335 0.000 1.065 80 I HN 0.189 nan 8.210 nan 0.000 0.418 81 G N 0.270 109.211 108.800 0.235 0.000 2.469 81 G HA2 -0.306 3.635 3.960 -0.031 0.000 0.219 81 G HA3 -0.306 3.635 3.960 -0.031 0.000 0.219 81 G C 1.553 176.369 174.900 -0.141 0.000 1.150 81 G CA 0.855 45.956 45.100 0.001 0.000 0.763 81 G HN 0.325 nan 8.290 nan 0.000 0.561 82 Y N -0.476 119.826 120.300 0.003 0.000 2.165 82 Y HA -0.112 4.418 4.550 -0.033 0.000 0.286 82 Y C 2.577 178.370 175.900 -0.178 0.000 1.155 82 Y CA 1.395 59.419 58.100 -0.126 0.000 1.164 82 Y CB -0.291 38.240 38.460 0.118 0.000 0.978 82 Y HN 0.213 nan 8.280 nan 0.000 0.513 83 F N -1.724 118.317 119.950 0.152 0.000 2.186 83 F HA -0.237 4.270 4.527 -0.033 0.000 0.299 83 F C 2.463 178.199 175.800 -0.106 0.000 1.090 83 F CA 0.906 58.970 58.000 0.106 0.000 1.307 83 F CB -0.669 38.406 39.000 0.126 0.000 1.019 83 F HN 0.078 nan 8.300 nan 0.000 0.489 84 C N -0.325 118.902 119.300 -0.121 0.000 2.429 84 C HA -0.190 4.251 4.460 -0.031 0.000 0.277 84 C C 2.616 177.301 174.990 -0.509 0.000 1.262 84 C CA 1.362 60.144 59.018 -0.394 0.000 1.733 84 C CB -1.312 25.932 27.740 -0.826 0.000 2.010 84 C HN 0.504 nan 8.230 nan 0.000 0.483 85 N N 1.029 119.302 118.700 -0.711 0.000 2.084 85 N HA -0.095 4.626 4.740 -0.031 0.000 0.190 85 N C 1.735 177.111 175.510 -0.223 0.000 1.030 85 N CA 1.980 54.814 53.050 -0.360 0.000 0.849 85 N CB -0.308 37.962 38.487 -0.362 0.000 1.012 85 N HN 0.439 nan 8.380 nan 0.000 0.423 86 A N -0.161 122.493 122.820 -0.278 0.000 1.902 86 A HA -0.158 4.143 4.320 -0.031 0.000 0.217 86 A C 2.051 179.595 177.584 -0.066 0.000 1.181 86 A CA 2.038 53.965 52.037 -0.185 0.000 0.623 86 A CB -0.987 17.929 19.000 -0.139 0.000 0.818 86 A HN 0.482 nan 8.150 nan 0.000 0.443 87 D N -1.201 119.171 120.400 -0.047 0.000 2.144 87 D HA -0.149 4.472 4.640 -0.031 0.000 0.200 87 D C 2.132 178.445 176.300 0.022 0.000 0.978 87 D CA 1.224 55.229 54.000 0.009 0.000 0.833 87 D CB -0.075 40.742 40.800 0.029 0.000 0.961 87 D HN 0.438 nan 8.370 nan 0.000 0.470 88 R N 0.125 120.633 120.500 0.013 0.000 2.096 88 R HA -0.179 4.142 4.340 -0.031 0.000 0.240 88 R C 1.657 177.984 176.300 0.046 0.000 1.139 88 R CA 1.744 57.869 56.100 0.042 0.000 0.952 88 R CB -0.133 30.215 30.300 0.080 0.000 0.854 88 R HN 0.183 nan 8.270 nan 0.000 0.436 89 N N 0.480 119.216 118.700 0.061 0.000 2.188 89 N HA -0.126 4.595 4.740 -0.031 0.000 0.184 89 N C 1.832 177.455 175.510 0.189 0.000 1.018 89 N CA 1.119 54.269 53.050 0.166 0.000 0.858 89 N CB -0.199 38.349 38.487 0.101 0.000 0.989 89 N HN 0.268 nan 8.380 nan 0.000 0.426 90 L N 0.211 121.493 121.223 0.099 0.000 2.056 90 L HA -0.089 4.232 4.340 -0.031 0.000 0.207 90 L C 2.166 179.078 176.870 0.070 0.000 1.078 90 L CA 0.690 55.586 54.840 0.094 0.000 0.749 90 L CB -0.414 41.685 42.059 0.066 0.000 0.901 90 L HN -0.039 nan 8.230 nan 0.000 0.433 91 V N 0.054 119.994 119.914 0.043 0.000 2.343 91 V HA -0.291 3.810 4.120 -0.031 0.000 0.247 91 V C 2.338 178.409 176.094 -0.039 0.000 1.051 91 V CA 1.660 63.971 62.300 0.018 0.000 1.036 91 V CB -0.362 31.474 31.823 0.021 0.000 0.654 91 V HN 0.350 nan 8.190 nan 0.000 0.451 92 L N -0.951 120.205 121.223 -0.112 0.000 2.156 92 L HA -0.038 4.283 4.340 -0.031 0.000 0.208 92 L C 0.986 177.544 176.870 -0.521 0.000 1.095 92 L CA 1.019 55.647 54.840 -0.353 0.000 0.770 92 L CB -0.231 41.531 42.059 -0.495 0.000 0.914 92 L HN 0.460 nan 8.230 nan 0.000 0.439 93 H N -0.937 118.155 119.070 0.036 0.000 2.379 93 H HA 0.297 4.833 4.556 -0.032 0.000 0.229 93 H C -2.352 173.005 175.328 0.049 0.000 1.423 93 H CA -2.136 53.937 56.048 0.042 0.000 1.375 93 H CB 0.102 29.891 29.762 0.046 0.000 1.592 93 H HN 0.000 nan 8.280 nan 0.000 0.507 94 P HA 0.063 nan 4.420 nan 0.000 0.266 94 P C 1.253 178.618 177.300 0.109 0.000 1.195 94 P CA 1.071 64.229 63.100 0.096 0.000 0.768 94 P CB 0.910 32.652 31.700 0.071 0.000 0.838 95 G N 1.784 110.646 108.800 0.103 0.000 2.194 95 G HA2 -0.210 3.732 3.960 -0.031 0.000 0.236 95 G HA3 -0.210 3.732 3.960 -0.031 0.000 0.236 95 G C 0.200 175.167 174.900 0.112 0.000 0.987 95 G CA 0.148 45.308 45.100 0.100 0.000 0.635 95 G HN 0.712 nan 8.290 nan 0.000 0.520 96 I N 0.754 121.398 120.570 0.123 0.000 2.764 96 I HA 0.732 4.884 4.170 -0.031 0.000 0.294 96 I C 0.844 177.027 176.117 0.110 0.000 1.045 96 I CA -0.206 61.170 61.300 0.127 0.000 1.340 96 I CB 1.292 39.368 38.000 0.127 0.000 1.436 96 I HN 0.342 nan 8.210 nan 0.000 0.567 97 S N 3.486 119.256 115.700 0.117 0.000 2.600 97 S HA 0.212 4.663 4.470 -0.031 0.000 0.265 97 S C 0.989 175.596 174.600 0.012 0.000 1.325 97 S CA -0.705 57.509 58.200 0.023 0.000 1.002 97 S CB 1.626 64.743 63.200 -0.139 0.000 0.921 97 S HN 0.580 nan 8.310 nan 0.000 0.554 98 V N 1.011 120.911 119.914 -0.023 0.000 2.427 98 V HA -0.135 3.966 4.120 -0.031 0.000 0.248 98 V C 1.975 178.077 176.094 0.013 0.000 1.051 98 V CA 1.955 64.264 62.300 0.015 0.000 1.048 98 V CB -1.437 30.401 31.823 0.025 0.000 0.666 98 V HN 0.935 nan 8.190 nan 0.000 0.456 99 Y N 1.503 121.687 120.300 -0.194 0.000 2.128 99 Y HA -0.282 4.250 4.550 -0.029 0.000 0.284 99 Y C 2.427 178.266 175.900 -0.101 0.000 1.154 99 Y CA 2.194 60.143 58.100 -0.253 0.000 1.149 99 Y CB -0.179 38.010 38.460 -0.451 0.000 0.976 99 Y HN 0.318 nan 8.280 nan 0.000 0.505 100 D N 0.019 120.540 120.400 0.202 0.000 2.097 100 D HA -0.169 4.452 4.640 -0.031 0.000 0.197 100 D C 2.288 178.602 176.300 0.023 0.000 0.984 100 D CA 1.510 55.661 54.000 0.252 0.000 0.826 100 D CB -0.706 40.325 40.800 0.385 0.000 0.973 100 D HN 0.473 nan 8.370 nan 0.000 0.460 101 A N -0.103 122.722 122.820 0.008 0.000 1.972 101 A HA -0.208 4.093 4.320 -0.031 0.000 0.219 101 A C 2.114 179.596 177.584 -0.169 0.000 1.169 101 A CA 1.113 53.132 52.037 -0.030 0.000 0.635 101 A CB -0.820 18.189 19.000 0.016 0.000 0.810 101 A HN 0.337 nan 8.150 nan 0.000 0.446 102 Y N -0.872 119.175 120.300 -0.421 0.000 2.314 102 Y HA -0.073 4.460 4.550 -0.029 0.000 0.294 102 Y C 2.352 177.733 175.900 -0.865 0.000 1.119 102 Y CA 1.870 59.580 58.100 -0.651 0.000 1.179 102 Y CB 0.058 38.023 38.460 -0.824 0.000 1.025 102 Y HN 0.486 nan 8.280 nan 0.000 0.541 103 H N -2.028 116.546 119.070 -0.827 0.000 2.639 103 H HA 0.189 4.727 4.556 -0.031 0.000 0.267 103 H C -0.662 174.053 175.328 -1.020 0.000 0.958 103 H CA 0.550 55.911 56.048 -1.146 0.000 1.221 103 H CB 0.499 29.174 29.762 -1.812 0.000 1.446 103 H HN 0.214 nan 8.280 nan 0.000 0.512 104 F N -0.034 119.875 119.950 -0.067 0.000 2.971 104 F HA 0.536 5.044 4.527 -0.032 0.000 0.373 104 F C 0.164 175.916 175.800 -0.080 0.000 1.288 104 F CA -1.027 56.938 58.000 -0.058 0.000 1.204 104 F CB 0.409 39.406 39.000 -0.006 0.000 1.852 104 F HN -0.012 nan 8.300 nan 0.000 0.624 105 A N 2.445 125.263 122.820 -0.004 0.000 1.936 105 A HA -0.127 4.174 4.320 -0.031 0.000 0.254 105 A C 0.694 178.248 177.584 -0.049 0.000 1.352 105 A CA 1.058 53.035 52.037 -0.098 0.000 0.724 105 A CB -1.389 17.436 19.000 -0.291 0.000 1.196 105 A HN 1.032 nan 8.150 nan 0.000 0.283 106 K N -1.010 119.377 120.400 -0.021 0.000 4.868 106 K HA -0.167 4.134 4.320 -0.031 0.000 0.314 106 K C -2.252 174.341 176.600 -0.013 0.000 0.932 106 K CA 0.990 57.272 56.287 -0.010 0.000 0.998 106 K CB -0.921 31.588 32.500 0.015 0.000 1.704 106 K HN 0.613 nan 8.250 nan 0.000 0.426 107 P HA 0.180 nan 4.420 nan 0.000 0.276 107 P C -0.729 176.516 177.300 -0.092 0.000 1.244 107 P CA -0.355 62.718 63.100 -0.047 0.000 0.801 107 P CB 1.002 32.677 31.700 -0.042 0.000 1.006 108 A N 3.995 126.754 122.820 -0.101 0.000 2.566 108 A HA 0.119 4.420 4.320 -0.031 0.000 0.245 108 A C -1.058 176.377 177.584 -0.249 0.000 1.056 108 A CA -0.468 51.475 52.037 -0.157 0.000 0.757 108 A CB -1.026 17.909 19.000 -0.107 0.000 0.979 108 A HN 0.445 nan 8.150 nan 0.000 0.508 109 P HA -0.201 nan 4.420 nan 0.000 0.218 109 P C 1.501 178.405 177.300 -0.659 0.000 1.148 109 P CA 1.939 64.566 63.100 -0.790 0.000 0.822 109 P CB -0.123 30.583 31.700 -1.656 0.000 0.784 110 S N -1.282 114.144 115.700 -0.456 0.000 2.474 110 S HA -0.092 4.359 4.470 -0.031 0.000 0.235 110 S C 1.726 176.289 174.600 -0.060 0.000 0.997 110 S CA 0.658 58.804 58.200 -0.089 0.000 0.949 110 S CB -0.791 62.435 63.200 0.043 0.000 0.766 110 S HN 0.058 nan 8.310 nan 0.000 0.517 111 Q N 0.093 119.836 119.800 -0.094 0.000 2.360 111 Q HA 0.272 4.593 4.340 -0.031 0.000 0.202 111 Q C -0.485 175.467 176.000 -0.079 0.000 0.915 111 Q CA -0.215 55.541 55.803 -0.078 0.000 0.943 111 Q CB -0.492 28.197 28.738 -0.083 0.000 1.064 111 Q HN 0.771 nan 8.270 nan 0.000 0.511 112 Y N 2.092 122.295 120.300 -0.162 0.000 2.805 112 Y HA -0.080 4.454 4.550 -0.027 0.000 0.331 112 Y C -0.321 175.519 175.900 -0.100 0.000 1.241 112 Y CA 0.136 58.155 58.100 -0.135 0.000 1.546 112 Y CB 0.324 38.701 38.460 -0.140 0.000 1.248 112 Y HN -0.071 nan 8.280 nan 0.000 0.559 113 D N 5.441 125.335 120.400 -0.843 0.000 2.461 113 D HA 0.074 4.695 4.640 -0.031 0.000 0.240 113 D C 0.260 176.106 176.300 -0.757 0.000 1.094 113 D CA -0.443 53.219 54.000 -0.563 0.000 0.868 113 D CB 0.274 40.869 40.800 -0.342 0.000 1.062 113 D HN 0.603 nan 8.370 nan 0.000 0.530 114 Y N 4.021 123.987 120.300 -0.555 0.000 2.097 114 Y HA -0.225 4.303 4.550 -0.036 0.000 0.282 114 Y C 1.863 177.668 175.900 -0.157 0.000 1.152 114 Y CA 1.494 59.451 58.100 -0.238 0.000 1.136 114 Y CB 0.176 38.596 38.460 -0.066 0.000 0.975 114 Y HN 0.344 nan 8.280 nan 0.000 0.498 115 R N 0.245 120.745 120.500 0.001 0.000 2.103 115 R HA -0.159 4.162 4.340 -0.031 0.000 0.242 115 R C 2.529 178.739 176.300 -0.150 0.000 1.142 115 R CA 1.690 57.777 56.100 -0.023 0.000 0.960 115 R CB -1.652 28.645 30.300 -0.004 0.000 0.858 115 R HN 0.565 nan 8.270 nan 0.000 0.439 116 S N -1.182 114.399 115.700 -0.199 0.000 2.478 116 S HA 0.090 4.541 4.470 -0.031 0.000 0.222 116 S C 1.834 176.298 174.600 -0.226 0.000 1.008 116 S CA 0.454 58.543 58.200 -0.185 0.000 0.928 116 S CB 0.152 63.251 63.200 -0.169 0.000 0.781 116 S HN 0.193 nan 8.310 nan 0.000 0.518 117 M N 2.009 121.403 119.600 -0.344 0.000 2.379 117 M HA 0.219 4.680 4.480 -0.031 0.000 0.265 117 M C 0.198 176.374 176.300 -0.206 0.000 1.095 117 M CA -0.251 54.870 55.300 -0.299 0.000 1.075 117 M CB 0.119 32.426 32.600 -0.488 0.000 1.443 117 M HN 0.372 nan 8.290 nan 0.000 0.519 118 N N 2.036 120.505 118.700 -0.386 0.000 2.407 118 N HA 0.088 4.809 4.740 -0.031 0.000 0.250 118 N C -0.914 174.500 175.510 -0.159 0.000 1.236 118 N CA 0.672 53.488 53.050 -0.389 0.000 0.879 118 N CB 0.989 38.744 38.487 -1.220 0.000 1.088 118 N HN 0.214 nan 8.380 nan 0.000 0.450 119 M N 1.185 120.783 119.600 -0.003 0.000 2.598 119 M HA 0.216 4.677 4.480 -0.031 0.000 0.317 119 M C 0.892 177.139 176.300 -0.089 0.000 1.179 119 M CA -0.991 54.294 55.300 -0.025 0.000 0.936 119 M CB 2.029 34.647 32.600 0.030 0.000 1.713 119 M HN 0.392 nan 8.290 nan 0.000 0.460 120 K N 0.450 120.786 120.400 -0.107 0.000 2.155 120 K HA 0.025 4.326 4.320 -0.031 0.000 0.203 120 K C 0.456 177.007 176.600 -0.081 0.000 1.052 120 K CA 0.981 57.179 56.287 -0.149 0.000 0.948 120 K CB 0.013 32.462 32.500 -0.085 0.000 0.728 120 K HN 0.603 nan 8.250 nan 0.000 0.448 121 Q N 0.367 120.160 119.800 -0.012 0.000 2.256 121 Q HA 0.318 4.640 4.340 -0.031 0.000 0.254 121 Q C -0.677 175.369 176.000 0.076 0.000 0.916 121 Q CA -0.126 55.701 55.803 0.039 0.000 0.932 121 Q CB 0.876 29.636 28.738 0.036 0.000 1.207 121 Q HN 0.032 nan 8.270 nan 0.000 0.426 122 M N 0.982 120.643 119.600 0.102 0.000 2.537 122 M HA 0.209 4.671 4.480 -0.031 0.000 0.324 122 M C 1.146 177.497 176.300 0.085 0.000 1.187 122 M CA -0.481 54.878 55.300 0.097 0.000 0.993 122 M CB 1.891 34.533 32.600 0.069 0.000 1.666 122 M HN 0.778 nan 8.290 nan 0.000 0.461 123 S N -0.026 115.714 115.700 0.067 0.000 2.428 123 S HA 0.063 4.514 4.470 -0.031 0.000 0.230 123 S C 1.433 176.094 174.600 0.103 0.000 1.014 123 S CA 0.822 59.069 58.200 0.077 0.000 0.957 123 S CB -0.357 62.883 63.200 0.066 0.000 0.784 123 S HN 1.192 nan 8.310 nan 0.000 0.499 124 G N 1.295 110.160 108.800 0.108 0.000 2.176 124 G HA2 -0.277 3.664 3.960 -0.031 0.000 0.253 124 G HA3 -0.277 3.664 3.960 -0.031 0.000 0.253 124 G C 0.172 175.168 174.900 0.160 0.000 0.979 124 G CA 0.227 45.445 45.100 0.197 0.000 0.641 124 G HN 0.624 nan 8.290 nan 0.000 0.530 125 N N 0.060 118.822 118.700 0.103 0.000 2.366 125 N HA 0.374 5.096 4.740 -0.031 0.000 0.277 125 N C 2.255 177.816 175.510 0.085 0.000 1.275 125 N CA 0.485 53.589 53.050 0.090 0.000 0.964 125 N CB 1.052 39.581 38.487 0.070 0.000 1.167 125 N HN 0.621 nan 8.380 nan 0.000 0.568 126 V N -1.620 118.333 119.914 0.066 0.000 2.867 126 V HA -0.121 3.980 4.120 -0.031 0.000 0.260 126 V C 1.903 178.074 176.094 0.128 0.000 1.099 126 V CA 2.097 64.435 62.300 0.063 0.000 1.122 126 V CB -1.712 30.108 31.823 -0.005 0.000 0.708 126 V HN 0.776 nan 8.190 nan 0.000 0.490 127 T N -2.902 111.740 114.554 0.147 0.000 2.995 127 T HA -0.126 4.205 4.350 -0.031 0.000 0.269 127 T C 1.744 176.584 174.700 0.233 0.000 1.091 127 T CA 1.515 63.814 62.100 0.331 0.000 1.128 127 T CB -0.795 68.164 68.868 0.151 0.000 0.891 127 T HN 0.507 nan 8.240 nan 0.000 0.492 128 T N 3.025 117.605 114.554 0.044 0.000 2.720 128 T HA -0.029 4.302 4.350 -0.031 0.000 0.268 128 T C -0.583 173.948 174.700 -0.282 0.000 1.037 128 T CA 1.403 63.406 62.100 -0.162 0.000 1.144 128 T CB -1.271 67.415 68.868 -0.304 0.000 0.864 128 T HN 0.412 nan 8.240 nan 0.000 0.444 129 P HA 0.054 nan 4.420 nan 0.000 0.218 129 P C 1.402 178.643 177.300 -0.098 0.000 1.149 129 P CA 0.840 63.893 63.100 -0.079 0.000 0.817 129 P CB -0.172 31.553 31.700 0.041 0.000 0.785 130 I N -1.393 119.090 120.570 -0.145 0.000 2.353 130 I HA -0.160 3.991 4.170 -0.031 0.000 0.248 130 I C 2.064 178.091 176.117 -0.150 0.000 1.119 130 I CA 1.134 62.299 61.300 -0.225 0.000 1.417 130 I CB -0.638 37.009 38.000 -0.588 0.000 1.078 130 I HN -0.174 nan 8.210 nan 0.000 0.421 131 V N 1.312 121.166 119.914 -0.099 0.000 2.407 131 V HA -0.276 3.825 4.120 -0.031 0.000 0.248 131 V C 2.745 178.597 176.094 -0.404 0.000 1.055 131 V CA 1.926 64.100 62.300 -0.209 0.000 1.049 131 V CB -0.974 30.777 31.823 -0.121 0.000 0.662 131 V HN 0.486 nan 8.190 nan 0.000 0.455 132 A N -0.262 122.393 122.820 -0.275 0.000 1.969 132 A HA -0.156 4.145 4.320 -0.031 0.000 0.218 132 A C 2.137 179.375 177.584 -0.575 0.000 1.169 132 A CA 1.936 53.776 52.037 -0.328 0.000 0.635 132 A CB -0.423 18.424 19.000 -0.255 0.000 0.810 132 A HN 0.473 nan 8.150 nan 0.000 0.445 133 L N -0.466 120.581 121.223 -0.293 0.000 2.095 133 L HA 0.112 4.433 4.340 -0.031 0.000 0.204 133 L C 2.623 179.326 176.870 -0.279 0.000 1.080 133 L CA 1.954 56.719 54.840 -0.125 0.000 0.759 133 L CB -0.850 41.170 42.059 -0.065 0.000 0.914 133 L HN 0.307 nan 8.230 nan 0.000 0.439 134 A N -0.672 121.913 122.820 -0.391 0.000 1.903 134 A HA -0.341 3.960 4.320 -0.031 0.000 0.219 134 A C 2.147 179.427 177.584 -0.508 0.000 1.191 134 A CA 2.409 54.123 52.037 -0.537 0.000 0.638 134 A CB -1.334 17.602 19.000 -0.107 0.000 0.823 134 A HN 0.754 nan 8.150 nan 0.000 0.451 135 H N -3.602 115.332 119.070 -0.228 0.000 2.428 135 H HA -0.075 4.462 4.556 -0.032 0.000 0.296 135 H C 1.929 177.022 175.328 -0.392 0.000 1.062 135 H CA 1.352 57.196 56.048 -0.340 0.000 1.350 135 H CB -0.185 29.160 29.762 -0.694 0.000 1.403 135 H HN 0.725 nan 8.280 nan 0.000 0.533 136 Y N 1.596 121.810 120.300 -0.144 0.000 2.097 136 Y HA -0.246 4.285 4.550 -0.031 0.000 0.282 136 Y C 1.931 177.742 175.900 -0.148 0.000 1.152 136 Y CA 1.468 59.636 58.100 0.113 0.000 1.136 136 Y CB -0.436 38.194 38.460 0.283 0.000 0.975 136 Y HN 0.058 nan 8.280 nan 0.000 0.498 137 L N -1.605 119.313 121.223 -0.507 0.000 2.056 137 L HA -0.179 4.142 4.340 -0.031 0.000 0.207 137 L C 1.571 177.927 176.870 -0.857 0.000 1.078 137 L CA 1.057 55.327 54.840 -0.951 0.000 0.749 137 L CB -0.454 40.509 42.059 -1.826 0.000 0.901 137 L HN 0.401 nan 8.230 nan 0.000 0.433 138 W N -1.565 119.511 121.300 -0.373 0.000 2.555 138 W HA 0.361 5.011 4.660 -0.017 0.000 0.324 138 W C 1.802 178.185 176.519 -0.226 0.000 0.973 138 W CA 0.260 57.319 57.345 -0.476 0.000 1.481 138 W CB -0.645 28.201 29.460 -1.024 0.000 1.064 138 W HN 0.028 nan 8.180 nan 0.000 0.543 139 G N 0.696 109.509 108.800 0.022 0.000 2.650 139 G HA2 -0.187 3.754 3.960 -0.031 0.000 0.214 139 G HA3 -0.187 3.754 3.960 -0.031 0.000 0.214 139 G C 0.771 175.713 174.900 0.070 0.000 1.136 139 G CA 0.638 45.836 45.100 0.163 0.000 0.789 139 G HN 0.397 nan 8.290 nan 0.000 0.536 140 N N -1.262 117.455 118.700 0.028 0.000 2.725 140 N HA -0.227 4.494 4.740 -0.031 0.000 0.249 140 N C 1.312 176.843 175.510 0.034 0.000 1.103 140 N CA 0.644 53.709 53.050 0.025 0.000 0.707 140 N CB -1.025 37.491 38.487 0.048 0.000 1.043 140 N HN 0.815 nan 8.380 nan 0.000 0.553 141 G N -2.013 106.818 108.800 0.052 0.000 2.162 141 G HA2 -0.215 3.726 3.960 -0.031 0.000 0.260 141 G HA3 -0.215 3.726 3.960 -0.031 0.000 0.260 141 G C 0.252 175.221 174.900 0.114 0.000 0.976 141 G CA 0.535 45.713 45.100 0.130 0.000 0.655 141 G HN 1.028 nan 8.290 nan 0.000 0.533 142 A N -0.035 122.799 122.820 0.024 0.000 2.511 142 A HA 0.544 4.845 4.320 -0.031 0.000 0.242 142 A C 0.617 178.203 177.584 0.005 0.000 1.069 142 A CA 0.769 52.803 52.037 -0.006 0.000 0.763 142 A CB 0.260 19.228 19.000 -0.054 0.000 1.001 142 A HN 0.763 nan 8.150 nan 0.000 0.498 143 E N 1.035 121.267 120.200 0.053 0.000 2.413 143 E HA 0.177 4.508 4.350 -0.031 0.000 0.263 143 E C 0.054 176.670 176.600 0.026 0.000 1.015 143 E CA 0.029 56.493 56.400 0.106 0.000 0.916 143 E CB 0.411 30.156 29.700 0.075 0.000 0.947 143 E HN 0.579 nan 8.360 nan 0.000 0.440 144 R N 1.338 121.912 120.500 0.123 0.000 2.960 144 R HA 0.546 4.867 4.340 -0.031 0.000 0.249 144 R C -0.840 175.537 176.300 0.128 0.000 1.192 144 R CA -0.812 55.305 56.100 0.029 0.000 1.035 144 R CB 1.604 31.906 30.300 0.003 0.000 1.234 144 R HN 0.699 nan 8.270 nan 0.000 0.493 145 S N -1.452 114.317 115.700 0.114 0.000 2.556 145 S HA 0.592 5.043 4.470 -0.031 0.000 0.271 145 S C -1.187 173.517 174.600 0.174 0.000 1.135 145 S CA -0.817 57.474 58.200 0.151 0.000 0.858 145 S CB 1.925 65.185 63.200 0.100 0.000 1.114 145 S HN 0.335 nan 8.310 nan 0.000 0.468 146 V N 2.036 122.078 119.914 0.215 0.000 2.709 146 V HA 0.535 4.636 4.120 -0.031 0.000 0.308 146 V C -0.659 175.537 176.094 0.170 0.000 1.062 146 V CA -0.848 61.578 62.300 0.210 0.000 0.901 146 V CB 1.801 33.819 31.823 0.323 0.000 1.003 146 V HN 1.075 nan 8.190 nan 0.000 0.425 147 N N 4.206 122.987 118.700 0.135 0.000 2.518 147 N HA 0.107 4.828 4.740 -0.031 0.000 0.266 147 N C 1.051 176.632 175.510 0.119 0.000 1.196 147 N CA 0.175 53.293 53.050 0.114 0.000 0.947 147 N CB 1.399 39.943 38.487 0.094 0.000 1.098 147 N HN 0.890 nan 8.380 nan 0.000 0.450 148 I N 2.988 123.620 120.570 0.103 0.000 2.567 148 I HA -0.215 3.937 4.170 -0.031 0.000 0.257 148 I C 1.784 177.955 176.117 0.090 0.000 1.184 148 I CA 0.967 62.321 61.300 0.090 0.000 1.451 148 I CB 0.013 38.055 38.000 0.070 0.000 1.089 148 I HN 0.658 nan 8.210 nan 0.000 0.441 149 A N 0.181 123.057 122.820 0.094 0.000 2.209 149 A HA -0.059 4.243 4.320 -0.031 0.000 0.212 149 A C 1.462 179.110 177.584 0.107 0.000 1.158 149 A CA 0.941 53.037 52.037 0.099 0.000 0.742 149 A CB -0.379 18.681 19.000 0.099 0.000 0.790 149 A HN 0.499 nan 8.150 nan 0.000 0.472 150 N N -0.360 118.410 118.700 0.117 0.000 2.187 150 N HA 0.144 4.865 4.740 -0.031 0.000 0.212 150 N C 0.896 176.497 175.510 0.152 0.000 1.152 150 N CA 0.400 53.527 53.050 0.128 0.000 0.872 150 N CB 0.410 38.974 38.487 0.127 0.000 1.025 150 N HN 0.761 nan 8.380 nan 0.000 0.514 151 I N -3.619 117.039 120.570 0.147 0.000 3.941 151 I HA 0.428 4.579 4.170 -0.031 0.000 0.335 151 I C 0.799 177.007 176.117 0.152 0.000 1.402 151 I CA -0.310 61.082 61.300 0.153 0.000 1.112 151 I CB -0.096 37.966 38.000 0.103 0.000 1.043 151 I HN -0.095 nan 8.210 nan 0.000 0.395 152 G N 2.680 111.578 108.800 0.163 0.000 2.323 152 G HA2 -0.258 3.683 3.960 -0.031 0.000 0.292 152 G HA3 -0.258 3.683 3.960 -0.031 0.000 0.292 152 G C 0.061 175.139 174.900 0.297 0.000 1.040 152 G CA 0.067 45.285 45.100 0.197 0.000 0.942 152 G HN 0.486 nan 8.290 nan 0.000 0.506 153 L N -0.575 120.793 121.223 0.241 0.000 2.540 153 L HA 0.169 4.491 4.340 -0.031 0.000 0.276 153 L C 0.983 177.967 176.870 0.191 0.000 1.212 153 L CA 0.710 55.720 54.840 0.284 0.000 0.893 153 L CB 0.489 42.600 42.059 0.086 0.000 1.138 153 L HN 0.174 nan 8.230 nan 0.000 0.491 154 K N 4.802 125.234 120.400 0.052 0.000 2.389 154 K HA 0.437 4.738 4.320 -0.031 0.000 0.261 154 K C -0.886 175.648 176.600 -0.109 0.000 1.014 154 K CA -0.648 55.505 56.287 -0.223 0.000 0.920 154 K CB 1.364 33.486 32.500 -0.629 0.000 1.149 154 K HN 0.344 nan 8.250 nan 0.000 0.444 155 I N 2.958 123.539 120.570 0.018 0.000 2.342 155 I HA 0.094 4.245 4.170 -0.031 0.000 0.291 155 I C 0.400 176.537 176.117 0.034 0.000 1.010 155 I CA -0.395 60.950 61.300 0.076 0.000 1.308 155 I CB 1.053 39.104 38.000 0.084 0.000 1.400 155 I HN 0.475 nan 8.210 nan 0.000 0.488 156 S N 6.891 122.594 115.700 0.004 0.000 2.474 156 S HA 0.397 4.848 4.470 -0.031 0.000 0.320 156 S C -1.992 172.521 174.600 -0.145 0.000 1.067 156 S CA -1.332 56.861 58.200 -0.011 0.000 1.127 156 S CB 1.379 64.574 63.200 -0.009 0.000 0.971 156 S HN 0.352 nan 8.310 nan 0.000 0.472 157 P HA -0.141 nan 4.420 nan 0.000 0.217 157 P C 1.392 178.394 177.300 -0.497 0.000 1.148 157 P CA 1.116 63.929 63.100 -0.479 0.000 0.834 157 P CB -0.006 31.351 31.700 -0.571 0.000 0.783 158 M N -1.278 118.114 119.600 -0.347 0.000 2.629 158 M HA -0.108 4.353 4.480 -0.031 0.000 0.257 158 M C 1.126 177.304 176.300 -0.203 0.000 1.071 158 M CA 1.563 56.703 55.300 -0.266 0.000 1.077 158 M CB -0.984 31.566 32.600 -0.084 0.000 1.423 158 M HN 0.019 nan 8.290 nan 0.000 0.508 159 K N -0.768 119.505 120.400 -0.210 0.000 2.374 159 K HA 0.361 4.662 4.320 -0.031 0.000 0.202 159 K C 0.277 176.741 176.600 -0.227 0.000 1.040 159 K CA 0.046 56.238 56.287 -0.159 0.000 1.085 159 K CB 1.070 33.520 32.500 -0.084 0.000 0.873 159 K HN 0.228 nan 8.250 nan 0.000 0.539 160 I N 0.014 120.356 120.570 -0.379 0.000 3.133 160 I HA 0.155 4.306 4.170 -0.031 0.000 0.311 160 I C 0.279 176.184 176.117 -0.353 0.000 1.072 160 I CA -1.037 59.979 61.300 -0.474 0.000 1.015 160 I CB 1.465 38.944 38.000 -0.868 0.000 1.233 160 I HN -0.145 nan 8.210 nan 0.000 0.473 161 N N 1.050 119.583 118.700 -0.279 0.000 2.413 161 N HA 0.009 4.731 4.740 -0.031 0.000 0.207 161 N C 0.889 176.244 175.510 -0.259 0.000 1.206 161 N CA 0.230 53.147 53.050 -0.223 0.000 0.832 161 N CB -0.048 38.354 38.487 -0.142 0.000 1.037 161 N HN 0.466 nan 8.380 nan 0.000 0.467 162 Q N 0.364 119.943 119.800 -0.369 0.000 2.167 162 Q HA 0.020 4.342 4.340 -0.031 0.000 0.202 162 Q C 1.916 177.667 176.000 -0.415 0.000 0.970 162 Q CA 0.602 56.158 55.803 -0.410 0.000 0.855 162 Q CB 0.096 28.465 28.738 -0.615 0.000 0.911 162 Q HN 0.468 nan 8.270 nan 0.000 0.438 163 I N 0.644 120.978 120.570 -0.393 0.000 2.145 163 I HA -0.406 3.746 4.170 -0.031 0.000 0.244 163 I C 1.437 177.405 176.117 -0.248 0.000 1.075 163 I CA 1.517 62.624 61.300 -0.321 0.000 1.332 163 I CB 0.035 37.891 38.000 -0.240 0.000 1.033 163 I HN 0.192 nan 8.210 nan 0.000 0.410 164 K N 0.764 121.034 120.400 -0.215 0.000 2.026 164 K HA -0.185 4.116 4.320 -0.031 0.000 0.208 164 K C 1.700 178.179 176.600 -0.201 0.000 1.048 164 K CA 1.774 57.955 56.287 -0.178 0.000 0.929 164 K CB -0.805 31.602 32.500 -0.154 0.000 0.713 164 K HN 0.450 nan 8.250 nan 0.000 0.439 165 D N 1.005 121.261 120.400 -0.241 0.000 2.104 165 D HA -0.128 4.493 4.640 -0.031 0.000 0.194 165 D C 2.150 178.315 176.300 -0.224 0.000 0.994 165 D CA 1.006 54.834 54.000 -0.287 0.000 0.830 165 D CB -0.370 40.258 40.800 -0.287 0.000 0.959 165 D HN 0.178 nan 8.370 nan 0.000 0.452 166 I N 0.653 121.075 120.570 -0.246 0.000 2.110 166 I HA -0.137 4.014 4.170 -0.031 0.000 0.236 166 I C 1.538 177.580 176.117 -0.125 0.000 1.068 166 I CA 0.495 61.664 61.300 -0.218 0.000 1.333 166 I CB 0.013 37.733 38.000 -0.467 0.000 1.054 166 I HN -0.043 nan 8.210 nan 0.000 0.402 167 I N 2.451 122.934 120.570 -0.144 0.000 2.293 167 I HA 0.059 4.210 4.170 -0.031 0.000 0.299 167 I C 0.211 176.287 176.117 -0.067 0.000 1.153 167 I CA -0.010 61.238 61.300 -0.087 0.000 1.302 167 I CB -0.948 36.995 38.000 -0.094 0.000 1.460 167 I HN 0.305 nan 8.210 nan 0.000 0.552 168 K N 3.532 123.908 120.400 -0.040 0.000 1.903 168 K HA -0.400 3.902 4.320 -0.031 0.000 0.489 168 K C 0.945 177.506 176.600 -0.065 0.000 1.748 168 K CA 1.114 57.379 56.287 -0.036 0.000 0.898 168 K CB -1.206 31.276 32.500 -0.030 0.000 1.381 168 K HN 0.923 nan 8.250 nan 0.000 0.745 169 S N -1.182 114.478 115.700 -0.066 0.000 1.694 169 S HA -0.313 4.138 4.470 -0.031 0.000 0.236 169 S C 1.358 175.923 174.600 -0.060 0.000 0.821 169 S CA 3.222 61.370 58.200 -0.087 0.000 1.530 169 S CB -2.142 60.973 63.200 -0.142 0.000 1.703 169 S HN 2.512 nan 8.310 nan 0.000 0.517 170 G N 0.756 109.529 108.800 -0.046 0.000 2.160 170 G HA2 -0.113 3.828 3.960 -0.031 0.000 0.251 170 G HA3 -0.113 3.828 3.960 -0.031 0.000 0.251 170 G C 0.973 175.884 174.900 0.019 0.000 1.008 170 G CA 1.047 46.146 45.100 -0.001 0.000 0.724 170 G HN 2.198 nan 8.290 nan 0.000 0.514 171 V N -2.140 117.760 119.914 -0.023 0.000 2.872 171 V HA 0.648 4.749 4.120 -0.031 0.000 0.307 171 V C 0.756 176.980 176.094 0.218 0.000 1.072 171 V CA -0.465 61.852 62.300 0.029 0.000 1.148 171 V CB 1.700 33.375 31.823 -0.246 0.000 0.954 171 V HN 0.639 nan 8.190 nan 0.000 0.490 172 V N 5.029 125.125 119.914 0.304 0.000 2.555 172 V HA 0.995 5.096 4.120 -0.031 0.000 0.302 172 V C 0.732 176.992 176.094 0.276 0.000 1.038 172 V CA 0.650 63.114 62.300 0.272 0.000 0.887 172 V CB 0.663 32.571 31.823 0.141 0.000 0.991 172 V HN 1.729 nan 8.190 nan 0.000 0.434 173 G N 3.714 112.560 108.800 0.078 0.000 2.247 173 G HA2 0.147 4.088 3.960 -0.031 0.000 0.229 173 G HA3 0.147 4.088 3.960 -0.031 0.000 0.229 173 G C -0.612 173.930 174.900 -0.596 0.000 1.345 173 G CA -0.153 44.772 45.100 -0.291 0.000 1.100 173 G HN 0.660 nan 8.290 nan 0.000 0.473 174 T N 1.094 115.096 114.554 -0.921 0.000 2.809 174 T HA 0.675 5.006 4.350 -0.031 0.000 0.284 174 T C -1.387 172.813 174.700 -0.833 0.000 0.992 174 T CA -0.030 61.701 62.100 -0.614 0.000 0.957 174 T CB 0.807 69.511 68.868 -0.273 0.000 0.942 174 T HN 0.483 nan 8.240 nan 0.000 0.439 175 F N 4.336 124.320 119.950 0.057 0.000 2.529 175 F HA 0.460 4.968 4.527 -0.031 0.000 0.320 175 F C -2.187 173.654 175.800 0.068 0.000 1.118 175 F CA -2.895 55.135 58.000 0.050 0.000 0.915 175 F CB 1.567 40.590 39.000 0.037 0.000 1.161 175 F HN 0.256 nan 8.300 nan 0.000 0.445 176 P HA 0.112 nan 4.420 nan 0.000 0.267 176 P C -0.707 176.705 177.300 0.188 0.000 1.205 176 P CA 0.133 63.332 63.100 0.166 0.000 0.765 176 P CB 1.362 33.135 31.700 0.122 0.000 0.828 177 V N 2.854 122.895 119.914 0.211 0.000 2.628 177 V HA 0.574 4.675 4.120 -0.031 0.000 0.306 177 V C 0.160 176.354 176.094 0.167 0.000 1.045 177 V CA -0.256 62.153 62.300 0.182 0.000 0.905 177 V CB 1.889 33.859 31.823 0.244 0.000 0.997 177 V HN 0.688 nan 8.190 nan 0.000 0.436 178 S N 2.652 118.419 115.700 0.112 0.000 2.545 178 S HA 0.630 5.082 4.470 -0.031 0.000 0.259 178 S C -0.875 173.778 174.600 0.089 0.000 1.092 178 S CA -0.164 58.106 58.200 0.116 0.000 1.054 178 S CB 1.254 64.515 63.200 0.101 0.000 1.146 178 S HN 1.027 nan 8.310 nan 0.000 0.447 179 T N 3.169 117.790 114.554 0.112 0.000 2.802 179 T HA 0.586 4.917 4.350 -0.031 0.000 0.311 179 T C -1.960 172.828 174.700 0.147 0.000 1.405 179 T CA -0.744 61.407 62.100 0.086 0.000 1.016 179 T CB 1.302 70.189 68.868 0.032 0.000 1.352 179 T HN 0.796 nan 8.240 nan 0.000 0.498 180 K N 1.546 121.974 120.400 0.048 0.000 2.221 180 K HA 0.887 5.188 4.320 -0.031 0.000 0.243 180 K C -1.175 175.494 176.600 0.116 0.000 0.968 180 K CA -0.901 55.358 56.287 -0.047 0.000 0.846 180 K CB 1.642 33.807 32.500 -0.559 0.000 1.141 180 K HN 0.572 nan 8.250 nan 0.000 0.434 181 F N -2.710 117.175 119.950 -0.108 0.000 2.665 181 F HA 0.337 4.846 4.527 -0.031 0.000 0.308 181 F C -0.936 174.862 175.800 -0.004 0.000 1.112 181 F CA -1.161 56.802 58.000 -0.062 0.000 0.972 181 F CB 1.465 40.443 39.000 -0.037 0.000 1.295 181 F HN 0.368 nan 8.300 nan 0.000 0.440 182 T N 1.173 115.775 114.554 0.079 0.000 2.919 182 T HA 0.217 4.549 4.350 -0.031 0.000 0.302 182 T C -1.269 173.542 174.700 0.184 0.000 1.031 182 T CA 0.376 62.504 62.100 0.047 0.000 1.127 182 T CB 0.039 68.931 68.868 0.039 0.000 0.952 182 T HN 0.767 nan 8.240 nan 0.000 0.540 183 H N 0.823 119.895 119.070 0.003 0.000 3.108 183 H HA 0.523 5.060 4.556 -0.032 0.000 0.329 183 H C -0.699 174.648 175.328 0.031 0.000 0.978 183 H CA -0.514 55.591 56.048 0.096 0.000 1.413 183 H CB 0.571 30.373 29.762 0.068 0.000 1.670 183 H HN 0.688 nan 8.280 nan 0.000 0.512 184 A N 4.136 126.807 122.820 -0.249 0.000 2.807 184 A HA 0.185 4.486 4.320 -0.031 0.000 0.307 184 A C 1.560 178.962 177.584 -0.304 0.000 1.532 184 A CA 0.117 52.036 52.037 -0.196 0.000 1.215 184 A CB -0.705 18.219 19.000 -0.126 0.000 1.127 184 A HN 0.947 nan 8.150 nan 0.000 0.543 185 T N -0.138 114.257 114.554 -0.265 0.000 2.803 185 T HA -0.127 4.204 4.350 -0.031 0.000 0.269 185 T C 1.769 176.081 174.700 -0.646 0.000 1.052 185 T CA 1.670 63.489 62.100 -0.468 0.000 1.136 185 T CB -0.385 68.317 68.868 -0.276 0.000 0.864 185 T HN 0.663 nan 8.240 nan 0.000 0.467 186 G N 1.053 109.640 108.800 -0.354 0.000 2.559 186 G HA2 -0.096 3.846 3.960 -0.031 0.000 0.216 186 G HA3 -0.096 3.846 3.960 -0.031 0.000 0.216 186 G C 1.128 175.904 174.900 -0.207 0.000 1.126 186 G CA 0.603 45.550 45.100 -0.255 0.000 0.778 186 G HN 0.449 nan 8.290 nan 0.000 0.543 187 D N -0.773 119.511 120.400 -0.194 0.000 2.264 187 D HA -0.044 4.577 4.640 -0.031 0.000 0.208 187 D C 1.611 177.939 176.300 0.047 0.000 0.966 187 D CA 1.045 55.020 54.000 -0.043 0.000 0.864 187 D CB 0.007 40.828 40.800 0.035 0.000 0.933 187 D HN 0.733 nan 8.370 nan 0.000 0.499 188 Y N -3.502 116.778 120.300 -0.033 0.000 2.491 188 Y HA 0.353 4.884 4.550 -0.031 0.000 0.276 188 Y C -0.087 175.825 175.900 0.018 0.000 1.041 188 Y CA -0.786 57.315 58.100 0.000 0.000 1.191 188 Y CB 0.102 38.571 38.460 0.016 0.000 1.365 188 Y HN -0.284 nan 8.280 nan 0.000 0.566 189 N N 1.605 119.977 118.700 -0.546 0.000 2.623 189 N HA 0.162 4.883 4.740 -0.031 0.000 0.256 189 N C 0.239 175.618 175.510 -0.217 0.000 1.045 189 N CA -0.139 52.711 53.050 -0.333 0.000 0.863 189 N CB 2.088 40.287 38.487 -0.480 0.000 1.182 189 N HN 0.221 nan 8.380 nan 0.000 0.523 190 V N 4.896 124.755 119.914 -0.092 0.000 2.809 190 V HA -0.073 4.028 4.120 -0.031 0.000 0.256 190 V C 1.658 177.741 176.094 -0.019 0.000 1.080 190 V CA 1.102 63.366 62.300 -0.060 0.000 1.102 190 V CB -0.354 31.451 31.823 -0.030 0.000 0.705 190 V HN 0.549 nan 8.190 nan 0.000 0.475 191 I N 0.302 120.882 120.570 0.016 0.000 2.188 191 I HA -0.110 4.042 4.170 -0.031 0.000 0.237 191 I C 2.553 178.794 176.117 0.206 0.000 1.073 191 I CA 2.180 63.551 61.300 0.118 0.000 1.359 191 I CB -1.827 36.254 38.000 0.134 0.000 1.083 191 I HN 0.281 nan 8.210 nan 0.000 0.412 192 T N 0.905 115.497 114.554 0.063 0.000 2.788 192 T HA -0.083 4.248 4.350 -0.031 0.000 0.268 192 T C 1.948 176.436 174.700 -0.353 0.000 1.044 192 T CA 1.363 63.347 62.100 -0.194 0.000 1.139 192 T CB -0.774 67.987 68.868 -0.178 0.000 0.867 192 T HN 0.519 nan 8.240 nan 0.000 0.454 193 G N 1.420 110.078 108.800 -0.237 0.000 2.469 193 G HA2 -0.141 3.800 3.960 -0.031 0.000 0.219 193 G HA3 -0.141 3.800 3.960 -0.031 0.000 0.219 193 G C 1.858 176.682 174.900 -0.127 0.000 1.150 193 G CA 1.006 45.977 45.100 -0.214 0.000 0.763 193 G HN 0.585 nan 8.290 nan 0.000 0.561 194 A N 0.359 123.160 122.820 -0.031 0.000 1.917 194 A HA -0.066 4.235 4.320 -0.031 0.000 0.219 194 A C 2.185 179.819 177.584 0.082 0.000 1.182 194 A CA 2.110 54.160 52.037 0.022 0.000 0.633 194 A CB -0.561 18.485 19.000 0.077 0.000 0.819 194 A HN 0.947 nan 8.150 nan 0.000 0.448 195 Y N -4.547 115.790 120.300 0.061 0.000 2.526 195 Y HA 0.555 5.087 4.550 -0.030 0.000 0.265 195 Y C 1.481 177.499 175.900 0.198 0.000 1.092 195 Y CA -0.072 58.176 58.100 0.247 0.000 1.277 195 Y CB 0.155 38.880 38.460 0.440 0.000 1.228 195 Y HN 0.021 nan 8.280 nan 0.000 0.507 196 L N 0.274 121.155 121.223 -0.571 0.000 2.425 196 L HA 0.435 4.757 4.340 -0.031 0.000 0.215 196 L C 1.923 178.578 176.870 -0.358 0.000 1.065 196 L CA 0.562 55.119 54.840 -0.472 0.000 0.842 196 L CB -0.176 41.477 42.059 -0.676 0.000 1.033 196 L HN 0.552 nan 8.230 nan 0.000 0.474 197 G N 1.182 109.803 108.800 -0.298 0.000 2.660 197 G HA2 -0.347 3.594 3.960 -0.031 0.000 0.321 197 G HA3 -0.347 3.594 3.960 -0.031 0.000 0.321 197 G C 0.116 174.884 174.900 -0.220 0.000 1.246 197 G CA 0.298 45.270 45.100 -0.213 0.000 1.000 197 G HN 0.354 nan 8.290 nan 0.000 0.550 198 N N 2.152 120.751 118.700 -0.169 0.000 2.408 198 N HA 0.527 5.249 4.740 -0.031 0.000 0.257 198 N C 0.592 175.996 175.510 -0.176 0.000 1.064 198 N CA 0.459 53.432 53.050 -0.129 0.000 0.952 198 N CB 0.634 39.079 38.487 -0.071 0.000 1.093 198 N HN 0.809 nan 8.380 nan 0.000 0.490 199 I N -1.864 118.588 120.570 -0.197 0.000 3.100 199 I HA 0.640 4.791 4.170 -0.031 0.000 0.312 199 I C -0.396 175.721 176.117 -0.001 0.000 1.063 199 I CA -0.715 60.413 61.300 -0.286 0.000 1.031 199 I CB 2.053 39.701 38.000 -0.586 0.000 1.243 199 I HN 0.046 nan 8.210 nan 0.000 0.483 200 T N 3.892 118.544 114.554 0.163 0.000 2.812 200 T HA 0.612 4.943 4.350 -0.031 0.000 0.282 200 T C -0.355 174.326 174.700 -0.032 0.000 0.990 200 T CA -0.404 61.713 62.100 0.029 0.000 0.960 200 T CB 1.333 70.281 68.868 0.134 0.000 0.948 200 T HN 0.360 nan 8.240 nan 0.000 0.438 201 L N 2.544 123.489 121.223 -0.464 0.000 2.334 201 L HA 0.671 4.992 4.340 -0.031 0.000 0.273 201 L C -0.030 176.615 176.870 -0.374 0.000 1.013 201 L CA -1.212 53.319 54.840 -0.515 0.000 0.816 201 L CB 1.825 43.277 42.059 -1.013 0.000 1.278 201 L HN 0.395 nan 8.230 nan 0.000 0.431 202 K N 0.880 121.274 120.400 -0.011 0.000 2.159 202 K HA 0.496 4.797 4.320 -0.031 0.000 0.266 202 K C -0.762 175.968 176.600 0.217 0.000 0.975 202 K CA -0.198 56.180 56.287 0.152 0.000 0.865 202 K CB 1.797 34.434 32.500 0.229 0.000 1.087 202 K HN 0.511 nan 8.250 nan 0.000 0.446 203 T N 2.919 117.672 114.554 0.331 0.000 2.861 203 T HA 0.465 4.796 4.350 -0.031 0.000 0.287 203 T C -1.499 173.361 174.700 0.267 0.000 1.003 203 T CA -0.624 61.676 62.100 0.333 0.000 0.977 203 T CB 0.793 69.908 68.868 0.412 0.000 0.996 203 T HN 0.690 nan 8.240 nan 0.000 0.448 204 E N 1.762 122.111 120.200 0.247 0.000 2.234 204 E HA 0.703 5.035 4.350 -0.031 0.000 0.266 204 E C -0.021 176.703 176.600 0.207 0.000 0.877 204 E CA -0.782 55.740 56.400 0.203 0.000 0.758 204 E CB 2.110 31.884 29.700 0.124 0.000 1.170 204 E HN 0.930 nan 8.360 nan 0.000 0.415 205 G N 0.879 109.806 108.800 0.211 0.000 2.364 205 G HA2 0.336 4.277 3.960 -0.031 0.000 0.286 205 G HA3 0.336 4.277 3.960 -0.031 0.000 0.286 205 G C -1.245 173.697 174.900 0.069 0.000 1.241 205 G CA -0.576 44.532 45.100 0.013 0.000 0.887 205 G HN 0.323 nan 8.290 nan 0.000 0.484 206 T N 0.767 115.263 114.554 -0.097 0.000 2.840 206 T HA 0.524 4.855 4.350 -0.031 0.000 0.287 206 T C -1.113 173.650 174.700 0.105 0.000 0.991 206 T CA -0.210 61.908 62.100 0.031 0.000 0.964 206 T CB 1.484 70.337 68.868 -0.025 0.000 0.954 206 T HN 0.626 nan 8.240 nan 0.000 0.438 207 L N 4.273 125.677 121.223 0.301 0.000 2.257 207 L HA 0.576 4.897 4.340 -0.031 0.000 0.290 207 L C -0.192 176.839 176.870 0.270 0.000 1.044 207 L CA 0.229 55.296 54.840 0.378 0.000 0.810 207 L CB 0.886 43.158 42.059 0.356 0.000 1.193 207 L HN 0.554 nan 8.230 nan 0.000 0.425 208 T N 6.762 121.456 114.554 0.234 0.000 2.771 208 T HA 0.620 4.951 4.350 -0.031 0.000 0.281 208 T C -0.198 174.653 174.700 0.252 0.000 0.982 208 T CA -0.108 62.080 62.100 0.148 0.000 0.978 208 T CB 0.616 69.526 68.868 0.069 0.000 0.930 208 T HN 0.420 nan 8.240 nan 0.000 0.447 209 I N 2.566 123.283 120.570 0.246 0.000 2.436 209 I HA 0.388 4.539 4.170 -0.031 0.000 0.289 209 I C 0.553 176.779 176.117 0.181 0.000 1.010 209 I CA -0.878 60.590 61.300 0.281 0.000 1.098 209 I CB 1.985 40.178 38.000 0.322 0.000 1.266 209 I HN 0.584 nan 8.210 nan 0.000 0.434 210 S N 3.693 119.479 115.700 0.144 0.000 2.681 210 S HA 0.524 4.975 4.470 -0.031 0.000 0.270 210 S C 1.185 175.844 174.600 0.099 0.000 1.209 210 S CA -0.309 57.947 58.200 0.093 0.000 0.988 210 S CB 1.611 64.846 63.200 0.059 0.000 1.006 210 S HN 0.744 nan 8.310 nan 0.000 0.558 211 A N 1.249 124.112 122.820 0.072 0.000 2.015 211 A HA -0.112 4.189 4.320 -0.031 0.000 0.219 211 A C 1.677 179.298 177.584 0.061 0.000 1.163 211 A CA 1.519 53.595 52.037 0.066 0.000 0.646 211 A CB -1.189 17.840 19.000 0.048 0.000 0.806 211 A HN 0.904 nan 8.150 nan 0.000 0.448 212 N N -1.070 117.663 118.700 0.054 0.000 2.515 212 N HA 0.255 4.976 4.740 -0.031 0.000 0.191 212 N C 1.021 176.567 175.510 0.061 0.000 1.182 212 N CA 1.161 54.238 53.050 0.045 0.000 0.879 212 N CB -0.325 38.179 38.487 0.027 0.000 0.984 212 N HN 0.668 nan 8.380 nan 0.000 0.453 213 G N -1.220 107.636 108.800 0.094 0.000 2.225 213 G HA2 -0.302 3.639 3.960 -0.031 0.000 0.254 213 G HA3 -0.302 3.639 3.960 -0.031 0.000 0.254 213 G C -0.039 174.975 174.900 0.190 0.000 0.988 213 G CA 0.297 45.481 45.100 0.141 0.000 0.625 213 G HN 0.454 nan 8.290 nan 0.000 0.527 214 S N 1.894 117.651 115.700 0.096 0.000 2.533 214 S HA 0.518 4.969 4.470 -0.031 0.000 0.282 214 S C 0.145 174.815 174.600 0.117 0.000 1.304 214 S CA 0.463 58.665 58.200 0.004 0.000 1.063 214 S CB 0.233 63.407 63.200 -0.045 0.000 0.881 214 S HN 0.757 nan 8.310 nan 0.000 0.493 215 W N 1.024 122.350 121.300 0.044 0.000 3.033 215 W HA 0.634 5.275 4.660 -0.032 0.000 0.336 215 W C -1.019 175.539 176.519 0.064 0.000 1.173 215 W CA -1.098 56.286 57.345 0.064 0.000 1.185 215 W CB 0.901 30.408 29.460 0.077 0.000 1.425 215 W HN 0.593 nan 8.180 nan 0.000 0.536 216 T N 0.004 114.802 114.554 0.408 0.000 2.861 216 T HA 0.453 4.785 4.350 -0.031 0.000 0.287 216 T C -1.789 173.229 174.700 0.529 0.000 1.003 216 T CA -0.466 61.836 62.100 0.336 0.000 0.977 216 T CB 2.411 71.341 68.868 0.104 0.000 0.996 216 T HN 0.434 nan 8.240 nan 0.000 0.448 217 Y N 3.299 123.876 120.300 0.461 0.000 2.334 217 Y HA 0.621 5.152 4.550 -0.031 0.000 0.336 217 Y C -0.698 175.310 175.900 0.179 0.000 0.960 217 Y CA -1.341 56.924 58.100 0.275 0.000 1.164 217 Y CB 1.207 39.795 38.460 0.213 0.000 1.155 217 Y HN 0.801 nan 8.280 nan 0.000 0.478 218 N N 3.907 122.257 118.700 -0.583 0.000 2.446 218 N HA 0.676 5.398 4.740 -0.031 0.000 0.265 218 N C -0.775 174.316 175.510 -0.698 0.000 0.975 218 N CA -0.029 52.755 53.050 -0.442 0.000 0.928 218 N CB 1.518 39.901 38.487 -0.173 0.000 1.160 218 N HN 0.975 nan 8.380 nan 0.000 0.495 219 G N 0.314 108.801 108.800 -0.522 0.000 2.608 219 G HA2 0.489 4.430 3.960 -0.031 0.000 0.291 219 G HA3 0.489 4.430 3.960 -0.031 0.000 0.291 219 G C -1.327 173.550 174.900 -0.037 0.000 1.425 219 G CA -0.545 44.362 45.100 -0.320 0.000 0.787 219 G HN 0.427 nan 8.290 nan 0.000 0.484 220 V N -1.943 117.978 119.914 0.011 0.000 2.630 220 V HA 0.887 4.988 4.120 -0.031 0.000 0.305 220 V C -0.403 175.731 176.094 0.066 0.000 1.046 220 V CA -1.015 61.243 62.300 -0.069 0.000 0.934 220 V CB 1.415 33.142 31.823 -0.161 0.000 1.003 220 V HN 0.680 nan 8.190 nan 0.000 0.451 221 V N 5.375 125.312 119.914 0.039 0.000 2.540 221 V HA 0.762 4.863 4.120 -0.031 0.000 0.302 221 V C 0.083 176.198 176.094 0.034 0.000 1.035 221 V CA -0.596 61.767 62.300 0.105 0.000 0.873 221 V CB 1.600 33.513 31.823 0.149 0.000 0.992 221 V HN 1.224 nan 8.190 nan 0.000 0.428 222 R N 1.943 122.469 120.500 0.042 0.000 2.869 222 R HA 0.759 5.080 4.340 -0.031 0.000 0.263 222 R C -0.498 175.823 176.300 0.034 0.000 1.066 222 R CA -0.673 55.444 56.100 0.029 0.000 0.960 222 R CB 1.648 31.959 30.300 0.020 0.000 1.221 222 R HN 0.489 nan 8.270 nan 0.000 0.474 223 S N -0.279 115.454 115.700 0.056 0.000 2.548 223 S HA 0.025 4.476 4.470 -0.031 0.000 0.277 223 S C 0.183 174.833 174.600 0.084 0.000 1.315 223 S CA -0.586 57.677 58.200 0.104 0.000 1.050 223 S CB 0.339 63.657 63.200 0.198 0.000 0.918 223 S HN 0.613 nan 8.310 nan 0.000 0.497 224 Y N 3.617 123.908 120.300 -0.016 0.000 2.243 224 Y HA 0.127 4.659 4.550 -0.031 0.000 0.293 224 Y C 0.456 176.324 175.900 -0.052 0.000 1.124 224 Y CA 1.022 59.100 58.100 -0.036 0.000 1.159 224 Y CB 0.113 38.540 38.460 -0.055 0.000 1.008 224 Y HN 0.553 nan 8.280 nan 0.000 0.527 225 D N 0.685 121.073 120.400 -0.019 0.000 2.256 225 D HA 0.029 4.651 4.640 -0.031 0.000 0.250 225 D C 0.439 176.547 176.300 -0.320 0.000 1.093 225 D CA 0.004 53.845 54.000 -0.266 0.000 0.882 225 D CB 1.409 41.940 40.800 -0.450 0.000 1.185 225 D HN 0.230 nan 8.370 nan 0.000 0.437 226 D N 0.556 120.786 120.400 -0.284 0.000 2.117 226 D HA -0.081 4.541 4.640 -0.031 0.000 0.197 226 D C 0.644 176.821 176.300 -0.204 0.000 0.987 226 D CA 1.419 55.306 54.000 -0.188 0.000 0.829 226 D CB 0.367 41.084 40.800 -0.140 0.000 0.961 226 D HN 0.511 nan 8.370 nan 0.000 0.460 227 K N -1.650 118.530 120.400 -0.367 0.000 2.522 227 K HA 0.424 4.725 4.320 -0.031 0.000 0.275 227 K C -1.564 174.638 176.600 -0.664 0.000 1.006 227 K CA -0.871 55.232 56.287 -0.307 0.000 0.890 227 K CB 1.362 33.811 32.500 -0.085 0.000 1.475 227 K HN -0.198 nan 8.250 nan 0.000 0.441 228 Y N 0.152 120.479 120.300 0.044 0.000 2.462 228 Y HA 0.258 4.789 4.550 -0.032 0.000 0.346 228 Y C -0.893 175.020 175.900 0.022 0.000 0.976 228 Y CA -0.723 57.391 58.100 0.024 0.000 1.044 228 Y CB 2.037 40.509 38.460 0.020 0.000 1.230 228 Y HN 0.604 nan 8.280 nan 0.000 0.455 229 D N 1.988 122.459 120.400 0.118 0.000 2.389 229 D HA 0.089 4.711 4.640 -0.031 0.000 0.247 229 D C -1.032 175.283 176.300 0.024 0.000 1.128 229 D CA 0.152 54.175 54.000 0.039 0.000 0.884 229 D CB 0.493 41.290 40.800 -0.004 0.000 1.194 229 D HN 0.346 nan 8.370 nan 0.000 0.441 230 F N 3.756 123.553 119.950 -0.256 0.000 2.350 230 F HA 0.294 4.803 4.527 -0.030 0.000 0.365 230 F C -0.244 175.454 175.800 -0.171 0.000 1.122 230 F CA -0.454 57.394 58.000 -0.253 0.000 1.139 230 F CB -0.088 38.506 39.000 -0.676 0.000 1.220 230 F HN 0.356 nan 8.300 nan 0.000 0.499 231 N N 3.441 121.771 118.700 -0.617 0.000 3.106 231 N HA 0.441 5.162 4.740 -0.031 0.000 0.253 231 N C -0.002 174.827 175.510 -1.136 0.000 1.506 231 N CA -0.365 52.359 53.050 -0.543 0.000 0.876 231 N CB 0.631 38.990 38.487 -0.213 0.000 1.452 231 N HN 0.312 nan 8.380 nan 0.000 0.542 232 A N 0.218 122.625 122.820 -0.687 0.000 1.917 232 A HA -0.185 4.117 4.320 -0.031 0.000 0.219 232 A C 1.975 179.236 177.584 -0.539 0.000 1.182 232 A CA 2.870 54.554 52.037 -0.588 0.000 0.633 232 A CB -1.543 17.301 19.000 -0.261 0.000 0.819 232 A HN 0.965 nan 8.150 nan 0.000 0.448 233 S N -0.665 114.799 115.700 -0.392 0.000 2.423 233 S HA -0.122 4.329 4.470 -0.031 0.000 0.231 233 S C 1.723 176.162 174.600 -0.270 0.000 1.014 233 S CA 1.797 59.843 58.200 -0.256 0.000 0.965 233 S CB -0.996 62.102 63.200 -0.169 0.000 0.785 233 S HN 0.816 nan 8.310 nan 0.000 0.495 234 T N -1.636 112.682 114.554 -0.393 0.000 3.037 234 T HA 0.227 4.558 4.350 -0.031 0.000 0.251 234 T C 0.418 174.984 174.700 -0.222 0.000 1.079 234 T CA -0.407 61.535 62.100 -0.262 0.000 1.067 234 T CB -0.764 67.988 68.868 -0.194 0.000 0.948 234 T HN 0.613 nan 8.240 nan 0.000 0.496 235 H N 1.508 120.417 119.070 -0.269 0.000 2.897 235 H HA 0.470 5.008 4.556 -0.031 0.000 0.347 235 H C 0.285 175.510 175.328 -0.172 0.000 1.068 235 H CA -0.722 55.180 56.048 -0.243 0.000 1.426 235 H CB 0.553 30.150 29.762 -0.275 0.000 1.410 235 H HN -0.039 nan 8.280 nan 0.000 0.597 236 R N 1.098 121.590 120.500 -0.014 0.000 2.837 236 R HA 0.503 4.824 4.340 -0.031 0.000 0.271 236 R C 0.016 176.281 176.300 -0.058 0.000 0.993 236 R CA -0.297 55.769 56.100 -0.057 0.000 0.931 236 R CB 2.009 32.251 30.300 -0.098 0.000 1.206 236 R HN 1.028 nan 8.270 nan 0.000 0.474 237 G N 0.626 109.391 108.800 -0.059 0.000 2.829 237 G HA2 -0.231 3.710 3.960 -0.031 0.000 0.628 237 G HA3 -0.231 3.710 3.960 -0.031 0.000 0.628 237 G C 0.794 175.668 174.900 -0.044 0.000 1.412 237 G CA -0.145 44.922 45.100 -0.056 0.000 0.864 237 G HN 0.705 nan 8.290 nan 0.000 0.544 238 I N -1.658 118.889 120.570 -0.038 0.000 2.546 238 I HA 0.073 4.225 4.170 -0.031 0.000 0.255 238 I C 2.442 178.536 176.117 -0.039 0.000 1.163 238 I CA 1.419 62.699 61.300 -0.033 0.000 1.457 238 I CB -0.414 37.572 38.000 -0.024 0.000 1.092 238 I HN 0.491 nan 8.210 nan 0.000 0.434 239 I N 2.323 122.868 120.570 -0.041 0.000 2.286 239 I HA -0.101 4.050 4.170 -0.031 0.000 0.245 239 I C 2.834 178.902 176.117 -0.082 0.000 1.104 239 I CA 1.417 62.686 61.300 -0.052 0.000 1.397 239 I CB -0.759 37.220 38.000 -0.036 0.000 1.072 239 I HN 0.328 nan 8.210 nan 0.000 0.417 240 G N 0.530 109.284 108.800 -0.077 0.000 2.442 240 G HA2 -0.254 3.687 3.960 -0.031 0.000 0.219 240 G HA3 -0.254 3.687 3.960 -0.031 0.000 0.219 240 G C 1.500 176.352 174.900 -0.081 0.000 1.141 240 G CA 0.737 45.772 45.100 -0.109 0.000 0.763 240 G HN 0.417 nan 8.290 nan 0.000 0.554 241 E N 0.104 120.275 120.200 -0.048 0.000 2.077 241 E HA -0.104 4.228 4.350 -0.031 0.000 0.193 241 E C 2.707 179.279 176.600 -0.048 0.000 0.989 241 E CA 1.027 57.405 56.400 -0.036 0.000 0.800 241 E CB -0.177 29.502 29.700 -0.035 0.000 0.746 241 E HN 0.407 nan 8.360 nan 0.000 0.452 242 S N 0.613 116.278 115.700 -0.060 0.000 2.368 242 S HA -0.130 4.321 4.470 -0.031 0.000 0.225 242 S C 2.001 176.555 174.600 -0.077 0.000 1.030 242 S CA 0.816 58.981 58.200 -0.058 0.000 0.999 242 S CB -0.203 62.963 63.200 -0.057 0.000 0.844 242 S HN 0.168 nan 8.310 nan 0.000 0.459 243 L N 0.637 121.775 121.223 -0.141 0.000 2.042 243 L HA -0.125 4.196 4.340 -0.031 0.000 0.210 243 L C 2.784 179.576 176.870 -0.130 0.000 1.076 243 L CA 1.750 56.468 54.840 -0.203 0.000 0.749 243 L CB -1.435 40.296 42.059 -0.546 0.000 0.893 243 L HN 0.348 nan 8.230 nan 0.000 0.432 244 T N -0.661 113.872 114.554 -0.035 0.000 2.708 244 T HA -0.174 4.157 4.350 -0.031 0.000 0.266 244 T C 2.070 176.734 174.700 -0.059 0.000 1.037 244 T CA 1.245 63.352 62.100 0.011 0.000 1.146 244 T CB -0.160 68.722 68.868 0.023 0.000 0.865 244 T HN 0.285 nan 8.240 nan 0.000 0.435 245 R N 0.365 120.834 120.500 -0.053 0.000 2.075 245 R HA 0.058 4.380 4.340 -0.031 0.000 0.232 245 R C 2.494 178.754 176.300 -0.066 0.000 1.126 245 R CA 1.036 57.100 56.100 -0.059 0.000 0.963 245 R CB -0.515 29.758 30.300 -0.044 0.000 0.858 245 R HN 0.361 nan 8.270 nan 0.000 0.435 246 L N -0.665 120.547 121.223 -0.019 0.000 2.056 246 L HA -0.055 4.267 4.340 -0.031 0.000 0.207 246 L C 2.550 179.459 176.870 0.065 0.000 1.078 246 L CA 1.329 56.221 54.840 0.086 0.000 0.749 246 L CB -0.658 41.494 42.059 0.154 0.000 0.901 246 L HN 0.343 nan 8.230 nan 0.000 0.433 247 G N -0.523 108.225 108.800 -0.086 0.000 2.443 247 G HA2 -0.192 3.749 3.960 -0.031 0.000 0.219 247 G HA3 -0.192 3.749 3.960 -0.031 0.000 0.219 247 G C 1.720 176.559 174.900 -0.102 0.000 1.131 247 G CA 0.733 45.650 45.100 -0.305 0.000 0.775 247 G HN 0.455 nan 8.290 nan 0.000 0.547 248 A N 0.247 123.004 122.820 -0.104 0.000 2.014 248 A HA 0.237 4.538 4.320 -0.031 0.000 0.218 248 A C 2.340 179.841 177.584 -0.139 0.000 1.163 248 A CA 1.251 53.237 52.037 -0.085 0.000 0.652 248 A CB -0.191 18.753 19.000 -0.093 0.000 0.808 248 A HN 0.394 nan 8.150 nan 0.000 0.449 249 M N -1.881 117.535 119.600 -0.307 0.000 2.486 249 M HA 0.234 4.696 4.480 -0.031 0.000 0.264 249 M C -0.680 175.178 176.300 -0.736 0.000 1.125 249 M CA 0.479 55.393 55.300 -0.643 0.000 1.144 249 M CB 0.300 32.222 32.600 -1.129 0.000 1.353 249 M HN 0.295 nan 8.290 nan 0.000 0.466 250 F N -0.621 119.399 119.950 0.117 0.000 2.546 250 F HA 0.382 4.892 4.527 -0.028 0.000 0.320 250 F C 0.444 176.364 175.800 0.201 0.000 1.076 250 F CA -1.532 56.550 58.000 0.138 0.000 0.928 250 F CB 1.168 40.239 39.000 0.117 0.000 1.189 250 F HN -0.299 nan 8.300 nan 0.000 0.465 251 S N 0.949 116.822 115.700 0.288 0.000 2.533 251 S HA 0.628 5.079 4.470 -0.031 0.000 0.282 251 S C 0.348 174.852 174.600 -0.159 0.000 1.304 251 S CA -0.025 58.228 58.200 0.088 0.000 1.063 251 S CB 0.532 63.768 63.200 0.060 0.000 0.881 251 S HN 1.002 nan 8.310 nan 0.000 0.493 252 G N 2.128 110.617 108.800 -0.518 0.000 2.550 252 G HA2 0.542 4.483 3.960 -0.031 0.000 0.293 252 G HA3 0.542 4.483 3.960 -0.031 0.000 0.293 252 G C -1.976 172.419 174.900 -0.843 0.000 1.402 252 G CA -0.825 43.544 45.100 -1.218 0.000 0.784 252 G HN 0.498 nan 8.290 nan 0.000 0.482 253 K N 0.708 120.742 120.400 -0.610 0.000 2.378 253 K HA 0.318 4.619 4.320 -0.031 0.000 0.252 253 K C -0.532 176.169 176.600 0.168 0.000 0.931 253 K CA -0.768 55.443 56.287 -0.126 0.000 0.794 253 K CB 2.608 35.090 32.500 -0.031 0.000 1.181 253 K HN 0.581 nan 8.250 nan 0.000 0.425 254 E N 3.285 123.649 120.200 0.273 0.000 2.418 254 E HA -0.021 4.310 4.350 -0.031 0.000 0.261 254 E C -1.168 175.651 176.600 0.365 0.000 1.070 254 E CA 0.600 57.213 56.400 0.356 0.000 0.931 254 E CB 0.466 30.284 29.700 0.198 0.000 0.954 254 E HN 0.507 nan 8.360 nan 0.000 0.439 255 Y N -0.547 119.915 120.300 0.270 0.000 2.705 255 Y HA 0.449 4.982 4.550 -0.029 0.000 0.332 255 Y C -0.854 175.175 175.900 0.214 0.000 1.221 255 Y CA -1.153 57.054 58.100 0.179 0.000 1.059 255 Y CB 0.801 39.341 38.460 0.133 0.000 1.298 255 Y HN 0.332 nan 8.280 nan 0.000 0.459 256 Q N 1.272 121.228 119.800 0.260 0.000 2.266 256 Q HA 0.664 4.985 4.340 -0.031 0.000 0.261 256 Q C -1.339 174.830 176.000 0.281 0.000 0.985 256 Q CA -0.957 54.942 55.803 0.160 0.000 0.873 256 Q CB 2.995 31.796 28.738 0.105 0.000 1.306 256 Q HN 0.650 nan 8.270 nan 0.000 0.447 257 I N 2.902 123.621 120.570 0.247 0.000 2.420 257 I HA 0.236 4.387 4.170 -0.031 0.000 0.282 257 I C -0.435 175.840 176.117 0.264 0.000 1.019 257 I CA -0.519 60.976 61.300 0.325 0.000 1.130 257 I CB 1.004 39.261 38.000 0.428 0.000 1.262 257 I HN 0.398 nan 8.210 nan 0.000 0.454 258 L N 6.114 127.450 121.223 0.188 0.000 2.485 258 L HA 0.048 4.369 4.340 -0.031 0.000 0.275 258 L C -0.011 176.977 176.870 0.198 0.000 1.207 258 L CA 0.002 54.923 54.840 0.137 0.000 0.855 258 L CB 0.499 42.612 42.059 0.090 0.000 1.114 258 L HN 0.481 nan 8.230 nan 0.000 0.485 259 L N 6.154 127.491 121.223 0.190 0.000 2.637 259 L HA 0.447 4.768 4.340 -0.031 0.000 0.241 259 L C -2.225 174.724 176.870 0.130 0.000 1.398 259 L CA -1.594 53.373 54.840 0.212 0.000 0.895 259 L CB 0.404 42.674 42.059 0.352 0.000 1.183 259 L HN 0.260 nan 8.230 nan 0.000 0.497 260 P HA 0.555 nan 4.420 nan 0.000 0.277 260 P C 0.136 177.475 177.300 0.066 0.000 1.271 260 P CA 0.325 63.464 63.100 0.065 0.000 0.795 260 P CB 1.230 32.963 31.700 0.056 0.000 1.101 261 G N -0.708 108.122 108.800 0.050 0.000 2.631 261 G HA2 -0.032 3.909 3.960 -0.031 0.000 0.504 261 G HA3 -0.032 3.909 3.960 -0.031 0.000 0.504 261 G C -1.454 173.466 174.900 0.033 0.000 1.306 261 G CA -0.310 44.819 45.100 0.049 0.000 0.897 261 G HN 0.832 nan 8.290 nan 0.000 0.520 262 E N -1.087 119.126 120.200 0.023 0.000 2.343 262 E HA 0.602 4.933 4.350 -0.031 0.000 0.278 262 E C -0.255 176.321 176.600 -0.040 0.000 0.910 262 E CA -0.906 55.474 56.400 -0.033 0.000 0.757 262 E CB 1.733 31.382 29.700 -0.085 0.000 1.218 262 E HN 1.186 nan 8.360 nan 0.000 0.435 263 I N -0.008 120.529 120.570 -0.055 0.000 2.648 263 I HA 0.562 4.713 4.170 -0.031 0.000 0.304 263 I C -0.985 175.057 176.117 -0.126 0.000 1.009 263 I CA -1.001 60.299 61.300 -0.001 0.000 1.114 263 I CB 1.606 39.649 38.000 0.073 0.000 1.293 263 I HN 0.484 nan 8.210 nan 0.000 0.449 264 H N 5.339 124.445 119.070 0.061 0.000 2.517 264 H HA 0.618 5.155 4.556 -0.031 0.000 0.317 264 H C -0.305 175.056 175.328 0.055 0.000 1.080 264 H CA -0.440 55.636 56.048 0.048 0.000 1.301 264 H CB 1.307 31.085 29.762 0.028 0.000 1.425 264 H HN 0.624 nan 8.280 nan 0.000 0.471 265 I N -0.449 120.202 120.570 0.135 0.000 2.474 265 I HA 0.546 4.697 4.170 -0.031 0.000 0.294 265 I C -0.827 175.343 176.117 0.087 0.000 1.005 265 I CA -0.981 60.398 61.300 0.132 0.000 1.113 265 I CB 2.049 40.159 38.000 0.183 0.000 1.289 265 I HN 0.301 nan 8.210 nan 0.000 0.436 266 K N 5.621 126.074 120.400 0.089 0.000 2.521 266 K HA 0.406 4.707 4.320 -0.031 0.000 0.248 266 K C -1.036 175.625 176.600 0.100 0.000 0.978 266 K CA -0.577 55.747 56.287 0.062 0.000 0.947 266 K CB 1.420 33.940 32.500 0.033 0.000 1.165 266 K HN 0.575 nan 8.250 nan 0.000 0.445 267 E N 1.043 121.358 120.200 0.192 0.000 2.221 267 E HA 0.455 4.786 4.350 -0.031 0.000 0.268 267 E C -0.621 176.049 176.600 0.116 0.000 0.933 267 E CA -0.635 55.902 56.400 0.229 0.000 0.809 267 E CB 2.325 32.300 29.700 0.458 0.000 1.190 267 E HN 0.278 nan 8.360 nan 0.000 0.406 268 S N -0.673 114.878 115.700 -0.248 0.000 2.588 268 S HA 0.895 5.347 4.470 -0.031 0.000 0.275 268 S C -0.518 173.296 174.600 -1.310 0.000 1.130 268 S CA -0.471 57.273 58.200 -0.759 0.000 0.855 268 S CB 2.258 65.226 63.200 -0.387 0.000 1.116 268 S HN 0.696 nan 8.310 nan 0.000 0.472 269 G N 1.063 108.731 108.800 -1.887 0.000 2.430 269 G HA2 0.563 4.504 3.960 -0.031 0.000 0.300 269 G HA3 0.563 4.504 3.960 -0.031 0.000 0.300 269 G C -2.419 171.866 174.900 -1.025 0.000 1.330 269 G CA -0.760 43.611 45.100 -1.215 0.000 0.813 269 G HN 0.531 nan 8.290 nan 0.000 0.487 270 K N 0.267 120.485 120.400 -0.302 0.000 2.378 270 K HA 0.471 4.772 4.320 -0.031 0.000 0.252 270 K C 0.178 176.897 176.600 0.199 0.000 0.931 270 K CA -0.877 55.382 56.287 -0.047 0.000 0.794 270 K CB 3.159 35.631 32.500 -0.045 0.000 1.181 270 K HN 0.596 nan 8.250 nan 0.000 0.425 271 R N 0.000 120.666 120.500 0.277 0.000 2.786 271 R HA 0.000 4.321 4.340 -0.031 0.000 0.208 271 R CA 0.000 56.229 56.100 0.215 0.000 0.921 271 R CB 0.000 30.400 30.300 0.166 0.000 0.687 271 R HN 0.000 nan 8.270 nan 0.000 0.535