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 2xtq_1_E DATA FIRST_RESID 2 DATA SEQUENCE ETLTVHAPSP STNLPSYGNG AFSLSAPHVP GAGPLLVQVV YSFFQSPNMC DATA SEQUENCE LQALTQLEDY IKKHGASNPL TLQIISTNIG YFCNADRNLV LHPGISVYDA DATA SEQUENCE YHFAKAAPSQ 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 0.000 176.605 176.600 0.008 0.000 1.382 2 E CA 0.000 56.406 56.400 0.010 0.000 0.976 2 E CB 0.000 29.710 29.700 0.017 0.000 0.812 3 T N 0.544 115.110 114.554 0.019 0.000 2.788 3 T HA 0.661 5.010 4.350 -0.001 0.000 0.280 3 T C 0.387 175.126 174.700 0.065 0.000 0.984 3 T CA -0.768 61.342 62.100 0.016 0.000 0.972 3 T CB 0.489 69.376 68.868 0.031 0.000 1.039 3 T HN 0.324 nan 8.240 nan 0.000 0.530 4 L N 0.813 122.102 121.223 0.111 0.000 2.325 4 L HA 0.423 4.762 4.340 -0.001 0.000 0.279 4 L C 0.452 177.504 176.870 0.303 0.000 1.054 4 L CA -0.796 54.179 54.840 0.224 0.000 0.804 4 L CB 1.616 43.866 42.059 0.317 0.000 1.200 4 L HN 0.764 nan 8.230 nan 0.000 0.436 5 T N 2.140 116.825 114.554 0.218 0.000 2.743 5 T HA 0.338 4.688 4.350 -0.001 0.000 0.293 5 T C -0.066 174.742 174.700 0.180 0.000 0.945 5 T CA -0.448 61.764 62.100 0.187 0.000 1.030 5 T CB 1.009 69.963 68.868 0.143 0.000 0.912 5 T HN 0.175 nan 8.240 nan 0.000 0.483 6 V N 6.362 126.347 119.914 0.118 0.000 2.432 6 V HA 0.204 4.323 4.120 -0.001 0.000 0.275 6 V C 0.924 177.152 176.094 0.223 0.000 1.043 6 V CA -1.001 61.329 62.300 0.049 0.000 0.925 6 V CB 0.055 31.799 31.823 -0.133 0.000 0.985 6 V HN 0.885 nan 8.190 nan 0.000 0.466 7 H N 3.363 122.529 119.070 0.160 0.000 2.679 7 H HA 0.603 5.158 4.556 -0.001 0.000 0.369 7 H C 0.188 175.397 175.328 -0.198 0.000 1.178 7 H CA -0.330 55.738 56.048 0.034 0.000 1.419 7 H CB 0.915 30.657 29.762 -0.033 0.000 1.458 7 H HN 0.674 nan 8.280 nan 0.000 0.605 8 A N 2.819 125.314 122.820 -0.542 0.000 2.407 8 A HA 0.283 4.602 4.320 -0.001 0.000 0.248 8 A C -2.209 174.954 177.584 -0.700 0.000 1.082 8 A CA -1.424 49.828 52.037 -1.308 0.000 0.785 8 A CB -0.561 17.929 19.000 -0.851 0.000 1.020 8 A HN 0.587 nan 8.150 nan 0.000 0.489 9 P HA 0.146 nan 4.420 nan 0.000 0.264 9 P C -0.378 176.846 177.300 -0.127 0.000 1.183 9 P CA 0.538 63.485 63.100 -0.255 0.000 0.763 9 P CB 0.567 32.254 31.700 -0.022 0.000 0.807 10 S N 1.817 117.485 115.700 -0.053 0.000 2.537 10 S HA 0.449 4.919 4.470 -0.001 0.000 0.271 10 S C -2.606 171.971 174.600 -0.038 0.000 1.148 10 S CA -1.458 56.703 58.200 -0.064 0.000 0.868 10 S CB 1.572 64.732 63.200 -0.065 0.000 1.115 10 S HN 0.048 nan 8.310 nan 0.000 0.461 11 P HA -0.125 nan 4.420 nan 0.000 0.218 11 P C 1.373 178.656 177.300 -0.029 0.000 1.146 11 P CA 1.756 64.834 63.100 -0.038 0.000 0.813 11 P CB -0.055 31.615 31.700 -0.050 0.000 0.778 12 S N -2.795 112.883 115.700 -0.037 0.000 2.548 12 S HA 0.012 4.481 4.470 -0.001 0.000 0.215 12 S C 1.541 176.116 174.600 -0.042 0.000 0.976 12 S CA 1.042 59.219 58.200 -0.038 0.000 0.908 12 S CB -1.197 61.976 63.200 -0.044 0.000 0.781 12 S HN 0.258 nan 8.310 nan 0.000 0.519 13 T N -1.839 112.696 114.554 -0.032 0.000 2.955 13 T HA 0.270 4.620 4.350 -0.001 0.000 0.251 13 T C 0.409 175.131 174.700 0.036 0.000 1.002 13 T CA -0.464 61.615 62.100 -0.035 0.000 0.970 13 T CB -0.502 68.311 68.868 -0.091 0.000 1.091 13 T HN 0.143 nan 8.240 nan 0.000 0.495 14 N N 2.225 120.949 118.700 0.040 0.000 2.407 14 N HA 0.220 4.959 4.740 -0.001 0.000 0.250 14 N C -0.005 175.534 175.510 0.048 0.000 1.236 14 N CA 0.032 53.118 53.050 0.059 0.000 0.879 14 N CB 0.353 38.873 38.487 0.055 0.000 1.088 14 N HN 0.425 nan 8.380 nan 0.000 0.450 15 L N 2.916 124.170 121.223 0.052 0.000 2.464 15 L HA 0.157 4.497 4.340 -0.001 0.000 0.264 15 L C -0.932 175.969 176.870 0.050 0.000 1.199 15 L CA -1.294 53.563 54.840 0.028 0.000 0.818 15 L CB 0.114 42.164 42.059 -0.015 0.000 1.102 15 L HN 0.388 nan 8.230 nan 0.000 0.473 16 P HA -0.051 nan 4.420 nan 0.000 0.230 16 P C -0.276 177.076 177.300 0.087 0.000 1.158 16 P CA 0.632 63.762 63.100 0.050 0.000 0.769 16 P CB 0.286 32.004 31.700 0.031 0.000 0.807 17 S N -3.248 112.496 115.700 0.073 0.000 2.615 17 S HA 0.298 4.767 4.470 -0.001 0.000 0.269 17 S C -1.140 173.419 174.600 -0.067 0.000 1.161 17 S CA -1.012 57.251 58.200 0.104 0.000 0.817 17 S CB 0.211 63.450 63.200 0.065 0.000 1.131 17 S HN -0.079 nan 8.310 nan 0.000 0.467 18 Y N 1.894 121.906 120.300 -0.481 0.000 2.881 18 Y HA 0.310 4.860 4.550 -0.001 0.000 0.335 18 Y C 1.643 177.180 175.900 -0.604 0.000 1.263 18 Y CA 2.068 59.733 58.100 -0.724 0.000 1.572 18 Y CB -0.289 37.624 38.460 -0.913 0.000 1.237 18 Y HN 1.753 nan 8.280 nan 0.000 0.568 19 G N 4.681 112.802 108.800 -1.131 0.000 2.168 19 G HA2 -0.434 3.525 3.960 -0.001 0.000 0.257 19 G HA3 -0.434 3.525 3.960 -0.001 0.000 0.257 19 G C 0.556 175.058 174.900 -0.663 0.000 0.997 19 G CA 0.505 44.733 45.100 -1.453 0.000 0.708 19 G HN 1.163 nan 8.290 nan 0.000 0.520 20 N N -1.492 116.975 118.700 -0.389 0.000 2.696 20 N HA -0.082 4.657 4.740 -0.001 0.000 0.249 20 N C 1.857 177.295 175.510 -0.120 0.000 1.090 20 N CA 2.707 55.644 53.050 -0.188 0.000 0.716 20 N CB -1.140 37.261 38.487 -0.143 0.000 1.020 20 N HN 2.201 nan 8.380 nan 0.000 0.548 21 G N -2.368 106.350 108.800 -0.136 0.000 2.196 21 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.268 21 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.268 21 G C 0.983 175.883 174.900 0.000 0.000 0.975 21 G CA 1.122 46.195 45.100 -0.045 0.000 0.648 21 G HN 1.224 nan 8.290 nan 0.000 0.538 22 A N -0.869 121.947 122.820 -0.008 0.000 2.132 22 A HA 0.669 4.988 4.320 -0.001 0.000 0.213 22 A C 0.714 178.482 177.584 0.307 0.000 1.154 22 A CA 1.484 53.611 52.037 0.150 0.000 0.753 22 A CB -0.086 19.049 19.000 0.224 0.000 0.826 22 A HN 1.619 nan 8.150 nan 0.000 0.469 23 F N -2.988 117.020 119.950 0.097 0.000 2.745 23 F HA 0.710 5.236 4.527 -0.001 0.000 0.316 23 F C -0.543 175.395 175.800 0.231 0.000 1.155 23 F CA -0.601 57.489 58.000 0.149 0.000 0.937 23 F CB 0.967 40.057 39.000 0.150 0.000 1.361 23 F HN -0.008 nan 8.300 nan 0.000 0.472 24 S N 0.789 116.721 115.700 0.387 0.000 2.607 24 S HA 0.667 5.136 4.470 -0.001 0.000 0.273 24 S C -1.917 172.894 174.600 0.352 0.000 1.148 24 S CA -0.873 57.532 58.200 0.341 0.000 0.833 24 S CB 1.793 65.103 63.200 0.184 0.000 1.130 24 S HN 1.101 nan 8.310 nan 0.000 0.470 25 L N 2.298 123.549 121.223 0.047 0.000 2.312 25 L HA 0.727 5.067 4.340 -0.001 0.000 0.287 25 L C -0.142 176.850 176.870 0.203 0.000 1.091 25 L CA 0.771 55.644 54.840 0.054 0.000 0.846 25 L CB 0.103 41.964 42.059 -0.330 0.000 1.219 25 L HN 0.876 nan 8.230 nan 0.000 0.439 26 S N 2.965 118.753 115.700 0.147 0.000 2.661 26 S HA 0.875 5.345 4.470 -0.001 0.000 0.285 26 S C -0.558 173.688 174.600 -0.590 0.000 1.138 26 S CA -0.313 57.916 58.200 0.050 0.000 0.855 26 S CB 1.475 64.722 63.200 0.077 0.000 1.136 26 S HN 0.885 nan 8.310 nan 0.000 0.484 27 A N 3.196 125.616 122.820 -0.666 0.000 2.483 27 A HA 0.471 4.790 4.320 -0.001 0.000 0.238 27 A C -2.269 175.036 177.584 -0.465 0.000 1.070 27 A CA -0.702 50.754 52.037 -0.968 0.000 0.770 27 A CB -0.701 18.104 19.000 -0.324 0.000 1.008 27 A HN 0.595 nan 8.150 nan 0.000 0.497 28 P HA -0.015 nan 4.420 nan 0.000 0.266 28 P C -0.459 176.852 177.300 0.020 0.000 1.195 28 P CA 0.275 63.326 63.100 -0.082 0.000 0.768 28 P CB 0.090 31.753 31.700 -0.062 0.000 0.838 29 H N 0.468 119.497 119.070 -0.069 0.000 3.157 29 H HA 0.084 4.639 4.556 -0.001 0.000 0.299 29 H C -0.051 175.260 175.328 -0.028 0.000 0.961 29 H CA -0.176 55.851 56.048 -0.035 0.000 1.428 29 H CB 0.241 29.992 29.762 -0.018 0.000 1.459 29 H HN 0.133 nan 8.280 nan 0.000 0.566 30 V N 7.301 127.249 119.914 0.056 0.000 2.293 30 V HA 0.136 4.255 4.120 -0.001 0.000 0.275 30 V C -1.951 174.165 176.094 0.036 0.000 1.021 30 V CA -1.846 60.477 62.300 0.038 0.000 0.815 30 V CB 1.064 32.896 31.823 0.016 0.000 1.025 30 V HN 0.644 nan 8.190 nan 0.000 0.448 31 P HA 0.199 nan 4.420 nan 0.000 0.264 31 P C 1.038 178.351 177.300 0.022 0.000 1.193 31 P CA 1.014 64.135 63.100 0.035 0.000 0.763 31 P CB 0.637 32.356 31.700 0.031 0.000 0.810 32 G N 2.455 111.267 108.800 0.019 0.000 2.155 32 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.257 32 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.257 32 G C 0.951 175.857 174.900 0.010 0.000 0.983 32 G CA 0.345 45.453 45.100 0.013 0.000 0.676 32 G HN 0.738 nan 8.290 nan 0.000 0.528 33 A N -0.631 122.194 122.820 0.009 0.000 2.081 33 A HA 0.615 4.935 4.320 -0.001 0.000 0.214 33 A C 2.369 179.954 177.584 0.001 0.000 1.158 33 A CA 1.876 53.916 52.037 0.006 0.000 0.724 33 A CB -0.259 18.743 19.000 0.004 0.000 0.826 33 A HN 2.631 nan 8.150 nan 0.000 0.463 34 G N -0.625 108.176 108.800 0.000 0.000 2.568 34 G HA2 -0.054 3.906 3.960 -0.001 0.000 0.222 34 G HA3 -0.054 3.906 3.960 -0.001 0.000 0.222 34 G C -2.687 172.206 174.900 -0.011 0.000 1.321 34 G CA -0.426 44.672 45.100 -0.003 0.000 0.893 34 G HN 0.395 nan 8.290 nan 0.000 0.569 35 P HA 0.488 nan 4.420 nan 0.000 0.271 35 P C -0.037 177.249 177.300 -0.022 0.000 1.216 35 P CA -0.561 62.528 63.100 -0.019 0.000 0.776 35 P CB 0.735 32.427 31.700 -0.013 0.000 0.881 36 L N 3.943 125.145 121.223 -0.034 0.000 2.410 36 L HA 0.249 4.589 4.340 -0.001 0.000 0.273 36 L C -0.824 176.036 176.870 -0.016 0.000 1.152 36 L CA 0.447 55.267 54.840 -0.033 0.000 0.855 36 L CB -0.358 41.666 42.059 -0.059 0.000 1.129 36 L HN 0.233 nan 8.230 nan 0.000 0.463 37 L N 5.057 126.275 121.223 -0.007 0.000 2.323 37 L HA 0.393 4.732 4.340 -0.001 0.000 0.265 37 L C 0.977 177.842 176.870 -0.009 0.000 1.012 37 L CA -0.829 54.005 54.840 -0.010 0.000 0.820 37 L CB 1.694 43.744 42.059 -0.014 0.000 1.334 37 L HN 0.443 nan 8.230 nan 0.000 0.427 38 V N 1.272 121.166 119.914 -0.034 0.000 2.392 38 V HA -0.292 3.827 4.120 -0.001 0.000 0.249 38 V C 2.234 178.280 176.094 -0.080 0.000 1.059 38 V CA 2.413 64.667 62.300 -0.078 0.000 1.051 38 V CB -0.094 31.659 31.823 -0.117 0.000 0.658 38 V HN 1.028 nan 8.190 nan 0.000 0.455 39 Q N -0.130 119.631 119.800 -0.065 0.000 2.096 39 Q HA -0.172 4.167 4.340 -0.001 0.000 0.204 39 Q C 1.952 177.996 176.000 0.073 0.000 0.982 39 Q CA 2.835 58.619 55.803 -0.032 0.000 0.850 39 Q CB -0.686 28.026 28.738 -0.044 0.000 0.901 39 Q HN 0.515 nan 8.270 nan 0.000 0.422 40 V N -0.561 119.393 119.914 0.066 0.000 2.307 40 V HA -0.214 3.906 4.120 -0.001 0.000 0.245 40 V C 2.289 178.494 176.094 0.186 0.000 1.045 40 V CA 1.615 63.978 62.300 0.106 0.000 1.024 40 V CB -0.520 31.341 31.823 0.063 0.000 0.651 40 V HN 0.295 nan 8.190 nan 0.000 0.449 41 V N -1.091 118.930 119.914 0.180 0.000 2.358 41 V HA -0.275 3.845 4.120 -0.001 0.000 0.246 41 V C 2.189 178.532 176.094 0.415 0.000 1.047 41 V CA 2.134 64.635 62.300 0.334 0.000 1.035 41 V CB -0.863 31.130 31.823 0.284 0.000 0.658 41 V HN 0.615 nan 8.190 nan 0.000 0.452 42 Y N 1.558 121.830 120.300 -0.046 0.000 2.102 42 Y HA -0.322 4.228 4.550 -0.001 0.000 0.280 42 Y C 2.760 178.748 175.900 0.147 0.000 1.178 42 Y CA 2.198 60.234 58.100 -0.106 0.000 1.146 42 Y CB -0.263 38.053 38.460 -0.240 0.000 0.968 42 Y HN 0.225 nan 8.280 nan 0.000 0.504 43 S N -0.223 115.647 115.700 0.282 0.000 2.387 43 S HA -0.157 4.313 4.470 -0.001 0.000 0.226 43 S C 1.702 176.412 174.600 0.184 0.000 1.026 43 S CA 1.025 59.343 58.200 0.197 0.000 0.972 43 S CB -0.738 62.580 63.200 0.196 0.000 0.814 43 S HN 0.591 nan 8.310 nan 0.000 0.477 44 F N 1.661 121.693 119.950 0.135 0.000 2.134 44 F HA -0.025 4.501 4.527 -0.001 0.000 0.299 44 F C 1.546 177.357 175.800 0.019 0.000 1.097 44 F CA 1.122 59.166 58.000 0.073 0.000 1.264 44 F CB -0.512 38.535 39.000 0.077 0.000 1.001 44 F HN 0.150 nan 8.300 nan 0.000 0.479 45 F N 0.048 119.903 119.950 -0.159 0.000 2.502 45 F HA -0.112 4.415 4.527 -0.001 0.000 0.298 45 F C 2.342 177.974 175.800 -0.281 0.000 1.111 45 F CA 0.944 58.761 58.000 -0.306 0.000 1.445 45 F CB -0.367 38.570 39.000 -0.105 0.000 1.081 45 F HN 0.057 nan 8.300 nan 0.000 0.558 46 Q N 0.606 120.366 119.800 -0.066 0.000 2.389 46 Q HA -0.011 4.329 4.340 -0.001 0.000 0.204 46 Q C 1.063 177.008 176.000 -0.092 0.000 0.944 46 Q CA 0.239 55.991 55.803 -0.085 0.000 0.908 46 Q CB 0.006 28.696 28.738 -0.080 0.000 1.002 46 Q HN 0.277 nan 8.270 nan 0.000 0.493 47 S N -1.033 114.577 115.700 -0.151 0.000 2.672 47 S HA 0.362 4.832 4.470 -0.001 0.000 0.276 47 S C -1.943 172.545 174.600 -0.187 0.000 1.207 47 S CA -1.327 56.797 58.200 -0.127 0.000 1.002 47 S CB 1.149 64.302 63.200 -0.078 0.000 0.998 47 S HN -0.058 nan 8.310 nan 0.000 0.542 48 P HA -0.040 nan 4.420 nan 0.000 0.222 48 P C 0.918 178.142 177.300 -0.126 0.000 1.147 48 P CA 1.001 64.048 63.100 -0.088 0.000 0.790 48 P CB -0.193 31.487 31.700 -0.032 0.000 0.780 49 N N -0.173 118.444 118.700 -0.139 0.000 2.348 49 N HA -0.168 4.572 4.740 -0.001 0.000 0.185 49 N C 1.549 176.952 175.510 -0.179 0.000 1.019 49 N CA 1.522 54.533 53.050 -0.065 0.000 0.880 49 N CB -0.391 38.161 38.487 0.109 0.000 0.965 49 N HN 0.284 nan 8.380 nan 0.000 0.437 50 M N -0.433 118.801 119.600 -0.610 0.000 2.254 50 M HA 0.025 4.505 4.480 -0.001 0.000 0.265 50 M C 2.333 178.502 176.300 -0.219 0.000 1.066 50 M CA 1.236 56.049 55.300 -0.813 0.000 1.123 50 M CB -0.959 30.871 32.600 -1.284 0.000 1.388 50 M HN 0.043 nan 8.290 nan 0.000 0.425 51 C N 0.059 119.282 119.300 -0.128 0.000 2.518 51 C HA 0.062 4.522 4.460 -0.001 0.000 0.279 51 C C 2.618 177.565 174.990 -0.071 0.000 1.279 51 C CA 0.645 59.635 59.018 -0.045 0.000 1.703 51 C CB -1.253 26.468 27.740 -0.031 0.000 2.072 51 C HN 0.743 nan 8.230 nan 0.000 0.487 52 L N 1.580 122.775 121.223 -0.047 0.000 2.043 52 L HA -0.189 4.151 4.340 -0.001 0.000 0.212 52 L C 2.539 179.418 176.870 0.015 0.000 1.075 52 L CA 2.660 57.489 54.840 -0.020 0.000 0.752 52 L CB -1.087 40.971 42.059 -0.001 0.000 0.891 52 L HN 0.509 nan 8.230 nan 0.000 0.432 53 Q N -0.519 119.324 119.800 0.071 0.000 2.079 53 Q HA -0.116 4.224 4.340 -0.001 0.000 0.200 53 Q C 2.138 178.220 176.000 0.137 0.000 0.974 53 Q CA 2.140 58.026 55.803 0.138 0.000 0.840 53 Q CB -0.471 28.445 28.738 0.296 0.000 0.898 53 Q HN 0.569 nan 8.270 nan 0.000 0.430 54 A N 0.082 122.985 122.820 0.139 0.000 1.933 54 A HA -0.095 4.225 4.320 -0.001 0.000 0.218 54 A C 2.109 179.725 177.584 0.054 0.000 1.175 54 A CA 1.363 53.520 52.037 0.200 0.000 0.628 54 A CB -0.666 18.424 19.000 0.151 0.000 0.814 54 A HN 0.452 nan 8.150 nan 0.000 0.444 55 L N -1.038 120.156 121.223 -0.048 0.000 2.044 55 L HA -0.128 4.211 4.340 -0.001 0.000 0.205 55 L C 2.806 179.661 176.870 -0.024 0.000 1.075 55 L CA 1.699 56.499 54.840 -0.067 0.000 0.747 55 L CB -0.982 41.019 42.059 -0.097 0.000 0.903 55 L HN 0.316 nan 8.230 nan 0.000 0.435 56 T N -0.791 113.756 114.554 -0.012 0.000 2.699 56 T HA -0.290 4.059 4.350 -0.001 0.000 0.268 56 T C 1.888 176.570 174.700 -0.031 0.000 1.036 56 T CA 1.489 63.581 62.100 -0.013 0.000 1.147 56 T CB -0.227 68.640 68.868 -0.003 0.000 0.862 56 T HN 0.358 nan 8.240 nan 0.000 0.446 57 Q N 0.049 119.833 119.800 -0.028 0.000 2.124 57 Q HA 0.024 4.364 4.340 -0.001 0.000 0.202 57 Q C 2.426 178.328 176.000 -0.164 0.000 0.977 57 Q CA 0.949 56.658 55.803 -0.155 0.000 0.850 57 Q CB -0.302 28.382 28.738 -0.090 0.000 0.901 57 Q HN 0.488 nan 8.270 nan 0.000 0.429 58 L N 0.441 121.648 121.223 -0.025 0.000 2.046 58 L HA -0.220 4.119 4.340 -0.001 0.000 0.208 58 L C 2.161 179.072 176.870 0.069 0.000 1.077 58 L CA 1.364 56.223 54.840 0.032 0.000 0.747 58 L CB -0.372 41.700 42.059 0.022 0.000 0.896 58 L HN 0.303 nan 8.230 nan 0.000 0.432 59 E N -0.170 120.048 120.200 0.030 0.000 2.072 59 E HA -0.209 4.140 4.350 -0.001 0.000 0.191 59 E C 1.765 178.378 176.600 0.021 0.000 0.985 59 E CA 1.144 57.564 56.400 0.035 0.000 0.801 59 E CB 0.000 29.704 29.700 0.007 0.000 0.750 59 E HN 0.437 nan 8.360 nan 0.000 0.452 60 D N 0.112 120.501 120.400 -0.018 0.000 2.123 60 D HA -0.182 4.457 4.640 -0.001 0.000 0.196 60 D C 1.683 177.972 176.300 -0.019 0.000 0.992 60 D CA 0.971 54.944 54.000 -0.045 0.000 0.833 60 D CB -0.355 40.389 40.800 -0.093 0.000 0.954 60 D HN 0.195 nan 8.370 nan 0.000 0.455 61 Y N 0.948 121.193 120.300 -0.093 0.000 2.224 61 Y HA -0.145 4.404 4.550 -0.001 0.000 0.289 61 Y C 2.242 178.216 175.900 0.123 0.000 1.146 61 Y CA 1.231 59.346 58.100 0.024 0.000 1.182 61 Y CB -0.125 38.310 38.460 -0.041 0.000 0.983 61 Y HN -0.071 nan 8.280 nan 0.000 0.524 62 I N -0.418 120.273 120.570 0.202 0.000 2.353 62 I HA -0.256 3.914 4.170 -0.001 0.000 0.248 62 I C 2.424 178.577 176.117 0.060 0.000 1.119 62 I CA 1.137 62.543 61.300 0.177 0.000 1.417 62 I CB -0.361 37.755 38.000 0.194 0.000 1.078 62 I HN 0.086 nan 8.210 nan 0.000 0.421 63 K N 1.428 121.834 120.400 0.011 0.000 1.977 63 K HA -0.290 4.029 4.320 -0.001 0.000 0.218 63 K C 2.246 178.791 176.600 -0.091 0.000 1.051 63 K CA 1.993 58.257 56.287 -0.039 0.000 0.953 63 K CB -0.141 32.329 32.500 -0.050 0.000 0.727 63 K HN 0.039 nan 8.250 nan 0.000 0.445 64 K N -0.681 119.624 120.400 -0.158 0.000 2.063 64 K HA -0.211 4.108 4.320 -0.001 0.000 0.208 64 K C 1.652 177.992 176.600 -0.433 0.000 1.048 64 K CA 2.138 58.233 56.287 -0.320 0.000 0.928 64 K CB -0.038 32.210 32.500 -0.419 0.000 0.713 64 K HN 0.367 nan 8.250 nan 0.000 0.442 65 H N -1.985 116.926 119.070 -0.265 0.000 2.750 65 H HA 0.280 4.835 4.556 -0.001 0.000 0.263 65 H C 0.025 175.317 175.328 -0.060 0.000 0.964 65 H CA 0.431 56.351 56.048 -0.213 0.000 1.205 65 H CB 1.443 30.963 29.762 -0.404 0.000 1.454 65 H HN 0.424 nan 8.280 nan 0.000 0.503 66 G N 0.197 109.043 108.800 0.077 0.000 3.055 66 G HA2 0.017 3.977 3.960 -0.001 0.000 0.686 66 G HA3 0.017 3.977 3.960 -0.001 0.000 0.686 66 G C 0.738 175.728 174.900 0.151 0.000 1.087 66 G CA -0.267 44.886 45.100 0.088 0.000 0.779 66 G HN 0.419 nan 8.290 nan 0.000 0.599 67 A N 1.447 124.348 122.820 0.135 0.000 1.972 67 A HA 0.190 4.509 4.320 -0.001 0.000 0.219 67 A C 2.670 180.393 177.584 0.232 0.000 1.169 67 A CA 2.898 55.057 52.037 0.204 0.000 0.635 67 A CB -0.457 18.593 19.000 0.084 0.000 0.810 67 A HN 2.300 nan 8.150 nan 0.000 0.446 68 S N -0.236 115.558 115.700 0.157 0.000 2.478 68 S HA -0.014 4.455 4.470 -0.001 0.000 0.222 68 S C 0.804 175.489 174.600 0.141 0.000 1.008 68 S CA 0.237 58.527 58.200 0.149 0.000 0.928 68 S CB -0.721 62.540 63.200 0.101 0.000 0.781 68 S HN 0.520 nan 8.310 nan 0.000 0.518 69 N N 4.054 122.839 118.700 0.141 0.000 2.223 69 N HA 0.037 4.777 4.740 -0.001 0.000 0.271 69 N C -1.788 173.808 175.510 0.144 0.000 1.315 69 N CA -1.070 52.062 53.050 0.138 0.000 0.835 69 N CB 0.526 39.111 38.487 0.163 0.000 1.066 69 N HN 0.019 nan 8.380 nan 0.000 0.486 70 P HA -0.189 nan 4.420 nan 0.000 0.216 70 P C 1.505 178.872 177.300 0.111 0.000 1.153 70 P CA 0.691 63.857 63.100 0.110 0.000 0.858 70 P CB 0.115 31.861 31.700 0.077 0.000 0.789 71 L N -0.771 120.513 121.223 0.102 0.000 2.042 71 L HA -0.151 4.189 4.340 -0.001 0.000 0.210 71 L C 2.024 178.935 176.870 0.069 0.000 1.076 71 L CA 2.195 57.082 54.840 0.079 0.000 0.749 71 L CB -1.685 40.427 42.059 0.087 0.000 0.893 71 L HN -0.024 nan 8.230 nan 0.000 0.432 72 T N -0.252 114.402 114.554 0.166 0.000 2.708 72 T HA -0.183 4.166 4.350 -0.001 0.000 0.266 72 T C 1.958 176.698 174.700 0.067 0.000 1.037 72 T CA 1.850 64.069 62.100 0.198 0.000 1.146 72 T CB -0.380 68.683 68.868 0.325 0.000 0.865 72 T HN 0.314 nan 8.240 nan 0.000 0.435 73 L N 0.706 121.981 121.223 0.087 0.000 2.127 73 L HA -0.156 4.183 4.340 -0.001 0.000 0.211 73 L C 2.828 179.687 176.870 -0.018 0.000 1.089 73 L CA 1.362 56.210 54.840 0.014 0.000 0.757 73 L CB -0.628 41.494 42.059 0.104 0.000 0.899 73 L HN 0.299 nan 8.230 nan 0.000 0.434 74 Q N -0.212 119.632 119.800 0.073 0.000 2.119 74 Q HA -0.124 4.216 4.340 -0.001 0.000 0.201 74 Q C 2.337 178.314 176.000 -0.038 0.000 0.972 74 Q CA 1.250 57.109 55.803 0.092 0.000 0.847 74 Q CB 0.004 28.805 28.738 0.105 0.000 0.903 74 Q HN 0.521 nan 8.270 nan 0.000 0.433 75 I N 0.066 120.564 120.570 -0.120 0.000 2.353 75 I HA -0.234 3.936 4.170 -0.001 0.000 0.248 75 I C 1.953 177.961 176.117 -0.182 0.000 1.119 75 I CA 0.835 62.000 61.300 -0.226 0.000 1.417 75 I CB 0.013 37.761 38.000 -0.421 0.000 1.078 75 I HN 0.211 nan 8.210 nan 0.000 0.421 76 I N -0.398 120.084 120.570 -0.146 0.000 2.163 76 I HA -0.319 3.851 4.170 -0.001 0.000 0.240 76 I C 2.767 178.858 176.117 -0.044 0.000 1.081 76 I CA 1.399 62.619 61.300 -0.133 0.000 1.353 76 I CB -0.327 37.524 38.000 -0.248 0.000 1.054 76 I HN 0.177 nan 8.210 nan 0.000 0.407 77 S N 0.151 115.819 115.700 -0.053 0.000 2.359 77 S HA -0.230 4.239 4.470 -0.001 0.000 0.223 77 S C 2.073 176.704 174.600 0.052 0.000 1.039 77 S CA 2.484 60.697 58.200 0.022 0.000 1.042 77 S CB -0.414 62.568 63.200 -0.362 0.000 0.915 77 S HN 0.447 nan 8.310 nan 0.000 0.439 78 T N 2.225 116.791 114.554 0.020 0.000 2.674 78 T HA -0.056 4.294 4.350 -0.001 0.000 0.265 78 T C 1.751 176.565 174.700 0.190 0.000 1.039 78 T CA 1.647 63.804 62.100 0.094 0.000 1.150 78 T CB -0.736 68.159 68.868 0.046 0.000 0.864 78 T HN 0.427 nan 8.240 nan 0.000 0.427 79 N N 1.100 119.825 118.700 0.043 0.000 2.084 79 N HA 0.033 4.773 4.740 -0.001 0.000 0.190 79 N C 1.839 177.561 175.510 0.353 0.000 1.030 79 N CA 0.905 54.003 53.050 0.080 0.000 0.849 79 N CB -0.522 37.832 38.487 -0.221 0.000 1.012 79 N HN 0.362 nan 8.380 nan 0.000 0.423 80 I N 0.327 121.030 120.570 0.223 0.000 2.208 80 I HA -0.209 3.961 4.170 -0.001 0.000 0.245 80 I C 2.367 178.645 176.117 0.269 0.000 1.097 80 I CA 1.226 62.666 61.300 0.234 0.000 1.363 80 I CB -0.861 37.259 38.000 0.200 0.000 1.051 80 I HN 0.193 nan 8.210 nan 0.000 0.413 81 G N 0.389 109.318 108.800 0.216 0.000 2.556 81 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.220 81 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.220 81 G C 1.555 176.373 174.900 -0.136 0.000 1.156 81 G CA 1.081 46.179 45.100 -0.004 0.000 0.766 81 G HN 0.347 nan 8.290 nan 0.000 0.583 82 Y N -0.470 119.809 120.300 -0.035 0.000 2.165 82 Y HA -0.102 4.447 4.550 -0.001 0.000 0.286 82 Y C 2.608 178.380 175.900 -0.214 0.000 1.155 82 Y CA 1.303 59.303 58.100 -0.166 0.000 1.164 82 Y CB -0.289 38.139 38.460 -0.053 0.000 0.978 82 Y HN 0.217 nan 8.280 nan 0.000 0.513 83 F N -1.625 118.371 119.950 0.076 0.000 2.146 83 F HA -0.254 4.273 4.527 -0.001 0.000 0.298 83 F C 2.504 178.240 175.800 -0.107 0.000 1.096 83 F CA 1.018 59.046 58.000 0.046 0.000 1.275 83 F CB -0.766 38.279 39.000 0.075 0.000 1.008 83 F HN 0.062 nan 8.300 nan 0.000 0.480 84 C N -0.266 118.983 119.300 -0.085 0.000 2.413 84 C HA -0.215 4.245 4.460 -0.001 0.000 0.276 84 C C 2.604 177.403 174.990 -0.319 0.000 1.236 84 C CA 1.526 60.387 59.018 -0.262 0.000 1.735 84 C CB -1.396 25.997 27.740 -0.579 0.000 2.031 84 C HN 0.526 nan 8.230 nan 0.000 0.474 85 N N 0.906 119.294 118.700 -0.519 0.000 2.058 85 N HA -0.088 4.652 4.740 -0.001 0.000 0.191 85 N C 1.760 177.163 175.510 -0.179 0.000 1.037 85 N CA 1.874 54.761 53.050 -0.271 0.000 0.848 85 N CB -0.318 37.973 38.487 -0.327 0.000 1.021 85 N HN 0.413 nan 8.380 nan 0.000 0.422 86 A N -0.003 122.672 122.820 -0.242 0.000 1.917 86 A HA -0.218 4.102 4.320 -0.001 0.000 0.219 86 A C 2.051 179.599 177.584 -0.060 0.000 1.182 86 A CA 2.227 54.166 52.037 -0.163 0.000 0.633 86 A CB -1.106 17.802 19.000 -0.153 0.000 0.819 86 A HN 0.522 nan 8.150 nan 0.000 0.448 87 D N -1.363 119.015 120.400 -0.035 0.000 2.117 87 D HA -0.152 4.488 4.640 -0.001 0.000 0.198 87 D C 2.148 178.467 176.300 0.031 0.000 0.982 87 D CA 1.288 55.297 54.000 0.014 0.000 0.828 87 D CB -0.099 40.720 40.800 0.032 0.000 0.967 87 D HN 0.428 nan 8.370 nan 0.000 0.464 88 R N 0.220 120.741 120.500 0.036 0.000 2.112 88 R HA -0.221 4.118 4.340 -0.001 0.000 0.242 88 R C 1.939 178.269 176.300 0.051 0.000 1.137 88 R CA 2.093 58.225 56.100 0.053 0.000 0.944 88 R CB -0.377 29.975 30.300 0.087 0.000 0.857 88 R HN 0.220 nan 8.270 nan 0.000 0.435 89 N N -0.273 118.465 118.700 0.064 0.000 2.205 89 N HA -0.150 4.589 4.740 -0.001 0.000 0.186 89 N C 1.698 177.304 175.510 0.160 0.000 1.015 89 N CA 1.236 54.373 53.050 0.146 0.000 0.862 89 N CB -0.025 38.523 38.487 0.101 0.000 0.986 89 N HN 0.219 nan 8.380 nan 0.000 0.429 90 L N -0.425 120.849 121.223 0.085 0.000 2.156 90 L HA -0.073 4.266 4.340 -0.001 0.000 0.208 90 L C 1.940 178.844 176.870 0.058 0.000 1.095 90 L CA 0.484 55.372 54.840 0.080 0.000 0.770 90 L CB -0.143 41.950 42.059 0.057 0.000 0.914 90 L HN 0.077 nan 8.230 nan 0.000 0.439 91 V N -0.059 119.876 119.914 0.034 0.000 2.379 91 V HA -0.234 3.885 4.120 -0.001 0.000 0.245 91 V C 2.313 178.383 176.094 -0.040 0.000 1.044 91 V CA 1.414 63.721 62.300 0.012 0.000 1.036 91 V CB -0.285 31.546 31.823 0.015 0.000 0.664 91 V HN 0.334 nan 8.190 nan 0.000 0.453 92 L N -0.675 120.491 121.223 -0.095 0.000 2.093 92 L HA -0.073 4.267 4.340 -0.001 0.000 0.208 92 L C 1.065 177.638 176.870 -0.496 0.000 1.085 92 L CA 1.184 55.841 54.840 -0.305 0.000 0.755 92 L CB -0.439 41.386 42.059 -0.389 0.000 0.904 92 L HN 0.459 nan 8.230 nan 0.000 0.435 93 H N -0.466 118.621 119.070 0.029 0.000 2.317 93 H HA 0.294 4.849 4.556 -0.001 0.000 0.231 93 H C -2.274 173.078 175.328 0.039 0.000 1.442 93 H CA -2.163 53.905 56.048 0.034 0.000 1.336 93 H CB 0.035 29.820 29.762 0.038 0.000 1.533 93 H HN 0.032 nan 8.280 nan 0.000 0.522 94 P HA 0.051 nan 4.420 nan 0.000 0.264 94 P C 1.222 178.579 177.300 0.094 0.000 1.193 94 P CA 1.094 64.241 63.100 0.080 0.000 0.763 94 P CB 0.785 32.517 31.700 0.054 0.000 0.810 95 G N 2.504 111.358 108.800 0.091 0.000 2.218 95 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.216 95 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.216 95 G C 0.191 175.149 174.900 0.097 0.000 0.994 95 G CA 0.059 45.211 45.100 0.087 0.000 0.637 95 G HN 0.683 nan 8.290 nan 0.000 0.505 96 I N 1.269 121.905 120.570 0.110 0.000 2.720 96 I HA 0.713 4.882 4.170 -0.001 0.000 0.287 96 I C 0.904 177.078 176.117 0.096 0.000 1.090 96 I CA -0.128 61.239 61.300 0.112 0.000 1.384 96 I CB 1.220 39.285 38.000 0.109 0.000 1.420 96 I HN 0.385 nan 8.210 nan 0.000 0.575 97 S N 3.692 119.457 115.700 0.107 0.000 2.600 97 S HA 0.186 4.655 4.470 -0.001 0.000 0.265 97 S C 0.978 175.584 174.600 0.010 0.000 1.325 97 S CA -0.558 57.658 58.200 0.027 0.000 1.002 97 S CB 1.540 64.706 63.200 -0.057 0.000 0.921 97 S HN 0.584 nan 8.310 nan 0.000 0.554 98 V N 1.003 120.894 119.914 -0.038 0.000 2.453 98 V HA -0.100 4.020 4.120 -0.001 0.000 0.247 98 V C 1.979 178.053 176.094 -0.034 0.000 1.048 98 V CA 1.810 64.104 62.300 -0.010 0.000 1.049 98 V CB -1.464 30.361 31.823 0.004 0.000 0.672 98 V HN 0.922 nan 8.190 nan 0.000 0.457 99 Y N 1.594 121.776 120.300 -0.197 0.000 2.128 99 Y HA -0.276 4.274 4.550 -0.001 0.000 0.284 99 Y C 2.462 178.291 175.900 -0.119 0.000 1.154 99 Y CA 2.169 60.114 58.100 -0.259 0.000 1.149 99 Y CB -0.217 38.110 38.460 -0.222 0.000 0.976 99 Y HN 0.325 nan 8.280 nan 0.000 0.505 100 D N -0.183 120.326 120.400 0.182 0.000 2.117 100 D HA -0.166 4.474 4.640 -0.001 0.000 0.197 100 D C 2.216 178.508 176.300 -0.013 0.000 0.987 100 D CA 1.436 55.566 54.000 0.217 0.000 0.829 100 D CB -0.507 40.503 40.800 0.350 0.000 0.961 100 D HN 0.483 nan 8.370 nan 0.000 0.460 101 A N -0.081 122.718 122.820 -0.035 0.000 1.968 101 A HA -0.167 4.153 4.320 -0.001 0.000 0.217 101 A C 2.055 179.535 177.584 -0.174 0.000 1.169 101 A CA 0.832 52.836 52.037 -0.055 0.000 0.638 101 A CB -0.701 18.293 19.000 -0.009 0.000 0.812 101 A HN 0.313 nan 8.150 nan 0.000 0.446 102 Y N -1.069 118.966 120.300 -0.442 0.000 2.365 102 Y HA -0.069 4.481 4.550 -0.001 0.000 0.293 102 Y C 2.388 177.801 175.900 -0.811 0.000 1.119 102 Y CA 1.855 59.575 58.100 -0.634 0.000 1.203 102 Y CB 0.111 38.104 38.460 -0.778 0.000 1.026 102 Y HN 0.451 nan 8.280 nan 0.000 0.549 103 H N -2.418 116.230 119.070 -0.704 0.000 2.615 103 H HA 0.142 4.698 4.556 -0.001 0.000 0.275 103 H C 0.283 175.111 175.328 -0.834 0.000 0.981 103 H CA 0.722 56.181 56.048 -0.982 0.000 1.252 103 H CB 0.187 28.908 29.762 -1.735 0.000 1.447 103 H HN 0.273 nan 8.280 nan 0.000 0.498 104 F N 0.815 120.741 119.950 -0.040 0.000 2.735 104 F HA 0.462 4.989 4.527 -0.001 0.000 0.304 104 F C 1.096 176.854 175.800 -0.069 0.000 1.119 104 F CA -0.942 57.037 58.000 -0.035 0.000 1.280 104 F CB -0.238 38.763 39.000 0.002 0.000 0.994 104 F HN -0.080 nan 8.300 nan 0.000 0.520 105 A N 0.444 123.256 122.820 -0.013 0.000 2.520 105 A HA 0.074 4.394 4.320 -0.001 0.000 0.235 105 A C 1.700 179.279 177.584 -0.009 0.000 1.065 105 A CA -0.072 51.946 52.037 -0.033 0.000 0.764 105 A CB 0.396 19.337 19.000 -0.098 0.000 1.002 105 A HN 0.330 nan 8.150 nan 0.000 0.502 106 K N 1.045 121.445 120.400 -0.000 0.000 2.148 106 K HA 0.083 4.403 4.320 -0.001 0.000 0.204 106 K C 0.821 177.416 176.600 -0.009 0.000 1.050 106 K CA 1.368 57.658 56.287 0.004 0.000 0.942 106 K CB -0.116 32.395 32.500 0.018 0.000 0.724 106 K HN 0.824 nan 8.250 nan 0.000 0.446 107 A N 0.280 123.090 122.820 -0.018 0.000 2.301 107 A HA 0.652 4.972 4.320 -0.001 0.000 0.298 107 A C -0.492 177.048 177.584 -0.073 0.000 1.185 107 A CA -0.412 51.605 52.037 -0.035 0.000 0.830 107 A CB 0.739 19.727 19.000 -0.019 0.000 1.112 107 A HN 0.288 nan 8.150 nan 0.000 0.508 108 A N 4.665 127.436 122.820 -0.081 0.000 2.409 108 A HA 0.561 4.881 4.320 -0.001 0.000 0.267 108 A C -1.175 176.290 177.584 -0.199 0.000 1.127 108 A CA -1.313 50.648 52.037 -0.127 0.000 0.795 108 A CB -0.017 18.932 19.000 -0.085 0.000 1.061 108 A HN 0.638 nan 8.150 nan 0.000 0.502 109 P HA -0.168 nan 4.420 nan 0.000 0.219 109 P C 1.307 178.264 177.300 -0.572 0.000 1.146 109 P CA 1.811 64.511 63.100 -0.667 0.000 0.808 109 P CB 0.004 30.882 31.700 -1.371 0.000 0.779 110 S N -1.415 114.077 115.700 -0.346 0.000 2.522 110 S HA -0.031 4.439 4.470 -0.001 0.000 0.227 110 S C 1.667 176.237 174.600 -0.050 0.000 0.986 110 S CA 0.412 58.550 58.200 -0.104 0.000 0.929 110 S CB -0.634 62.567 63.200 0.002 0.000 0.769 110 S HN 0.046 nan 8.310 nan 0.000 0.529 111 Q N 0.180 119.938 119.800 -0.070 0.000 2.319 111 Q HA 0.291 4.631 4.340 -0.001 0.000 0.202 111 Q C -0.467 175.511 176.000 -0.038 0.000 0.896 111 Q CA -0.211 55.564 55.803 -0.048 0.000 0.942 111 Q CB -0.407 28.296 28.738 -0.058 0.000 1.083 111 Q HN 0.780 nan 8.270 nan 0.000 0.510 112 Y N 1.785 122.006 120.300 -0.132 0.000 2.610 112 Y HA 0.011 4.560 4.550 -0.001 0.000 0.332 112 Y C -0.379 175.470 175.900 -0.085 0.000 1.201 112 Y CA 0.133 58.166 58.100 -0.113 0.000 1.465 112 Y CB 0.513 38.900 38.460 -0.122 0.000 1.283 112 Y HN -0.077 nan 8.280 nan 0.000 0.563 113 D N 5.152 125.092 120.400 -0.768 0.000 2.440 113 D HA 0.074 4.713 4.640 -0.001 0.000 0.252 113 D C 0.080 175.989 176.300 -0.652 0.000 1.180 113 D CA -0.459 53.246 54.000 -0.492 0.000 0.894 113 D CB 0.298 40.913 40.800 -0.309 0.000 1.111 113 D HN 0.602 nan 8.370 nan 0.000 0.544 114 Y N 4.134 124.157 120.300 -0.462 0.000 2.097 114 Y HA -0.231 4.318 4.550 -0.001 0.000 0.282 114 Y C 1.927 177.735 175.900 -0.154 0.000 1.152 114 Y CA 1.554 59.534 58.100 -0.200 0.000 1.136 114 Y CB 0.220 38.629 38.460 -0.085 0.000 0.975 114 Y HN 0.373 nan 8.280 nan 0.000 0.498 115 R N -0.134 120.352 120.500 -0.023 0.000 2.117 115 R HA -0.150 4.190 4.340 -0.001 0.000 0.243 115 R C 2.385 178.583 176.300 -0.170 0.000 1.143 115 R CA 1.666 57.739 56.100 -0.045 0.000 0.968 115 R CB -1.290 29.002 30.300 -0.014 0.000 0.863 115 R HN 0.551 nan 8.270 nan 0.000 0.444 116 S N -1.465 114.105 115.700 -0.218 0.000 2.502 116 S HA 0.148 4.618 4.470 -0.001 0.000 0.215 116 S C 1.740 176.187 174.600 -0.254 0.000 1.009 116 S CA -0.104 57.973 58.200 -0.205 0.000 0.908 116 S CB 0.311 63.412 63.200 -0.166 0.000 0.801 116 S HN 0.140 nan 8.310 nan 0.000 0.505 117 M N 2.371 121.747 119.600 -0.372 0.000 2.331 117 M HA 0.231 4.710 4.480 -0.001 0.000 0.266 117 M C 0.239 176.390 176.300 -0.248 0.000 1.055 117 M CA -0.216 54.880 55.300 -0.341 0.000 1.048 117 M CB 0.175 32.448 32.600 -0.546 0.000 1.460 117 M HN 0.401 nan 8.290 nan 0.000 0.519 118 N N 1.960 120.420 118.700 -0.399 0.000 2.447 118 N HA 0.088 4.827 4.740 -0.001 0.000 0.263 118 N C -0.922 174.468 175.510 -0.201 0.000 1.226 118 N CA 0.559 53.353 53.050 -0.427 0.000 0.906 118 N CB 0.965 38.673 38.487 -1.299 0.000 1.060 118 N HN 0.240 nan 8.380 nan 0.000 0.468 119 M N 1.745 121.329 119.600 -0.027 0.000 2.528 119 M HA 0.186 4.666 4.480 -0.001 0.000 0.318 119 M C 1.015 177.251 176.300 -0.106 0.000 1.195 119 M CA -0.855 54.423 55.300 -0.037 0.000 1.000 119 M CB 1.534 34.150 32.600 0.026 0.000 1.615 119 M HN 0.424 nan 8.290 nan 0.000 0.469 120 K N 0.430 120.769 120.400 -0.100 0.000 2.356 120 K HA 0.139 4.458 4.320 -0.001 0.000 0.195 120 K C 0.020 176.594 176.600 -0.044 0.000 1.037 120 K CA 0.703 56.918 56.287 -0.120 0.000 1.014 120 K CB 0.257 32.709 32.500 -0.080 0.000 0.815 120 K HN 0.607 nan 8.250 nan 0.000 0.507 121 Q N 0.736 120.536 119.800 0.002 0.000 2.325 121 Q HA 0.371 4.710 4.340 -0.001 0.000 0.262 121 Q C -0.352 175.690 176.000 0.069 0.000 0.968 121 Q CA -0.198 55.630 55.803 0.041 0.000 0.877 121 Q CB 1.638 30.396 28.738 0.033 0.000 1.253 121 Q HN 0.064 nan 8.270 nan 0.000 0.448 122 M N 0.326 119.978 119.600 0.088 0.000 2.368 122 M HA 0.161 4.641 4.480 -0.001 0.000 0.311 122 M C 1.290 177.629 176.300 0.064 0.000 1.168 122 M CA -0.182 55.162 55.300 0.073 0.000 1.044 122 M CB 1.306 33.924 32.600 0.029 0.000 1.506 122 M HN 0.639 nan 8.290 nan 0.000 0.475 123 S N -0.672 115.057 115.700 0.048 0.000 2.458 123 S HA 0.179 4.649 4.470 -0.001 0.000 0.223 123 S C 1.434 176.085 174.600 0.084 0.000 1.019 123 S CA 0.451 58.688 58.200 0.061 0.000 0.937 123 S CB -0.101 63.131 63.200 0.053 0.000 0.788 123 S HN 1.156 nan 8.310 nan 0.000 0.511 124 G N 1.488 110.344 108.800 0.092 0.000 2.179 124 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.260 124 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.260 124 G C 0.147 175.126 174.900 0.133 0.000 0.977 124 G CA 0.235 45.432 45.100 0.162 0.000 0.641 124 G HN 0.583 nan 8.290 nan 0.000 0.533 125 N N 0.003 118.754 118.700 0.086 0.000 2.364 125 N HA 0.353 5.092 4.740 -0.001 0.000 0.264 125 N C 2.248 177.798 175.510 0.066 0.000 1.263 125 N CA 0.425 53.517 53.050 0.071 0.000 0.959 125 N CB 1.156 39.675 38.487 0.053 0.000 1.204 125 N HN 0.632 nan 8.380 nan 0.000 0.550 126 V N -1.287 118.655 119.914 0.047 0.000 2.982 126 V HA -0.164 3.955 4.120 -0.001 0.000 0.265 126 V C 1.769 177.919 176.094 0.093 0.000 1.122 126 V CA 2.241 64.566 62.300 0.041 0.000 1.143 126 V CB -1.710 30.101 31.823 -0.020 0.000 0.726 126 V HN 0.786 nan 8.190 nan 0.000 0.507 127 T N -3.636 110.990 114.554 0.120 0.000 3.081 127 T HA -0.036 4.314 4.350 -0.001 0.000 0.255 127 T C 1.627 176.433 174.700 0.177 0.000 1.113 127 T CA 1.111 63.378 62.100 0.279 0.000 1.082 127 T CB -0.475 68.507 68.868 0.189 0.000 0.939 127 T HN 0.526 nan 8.240 nan 0.000 0.506 128 T N 2.969 117.537 114.554 0.024 0.000 2.746 128 T HA -0.009 4.340 4.350 -0.001 0.000 0.267 128 T C -0.606 173.950 174.700 -0.240 0.000 1.039 128 T CA 1.175 63.182 62.100 -0.155 0.000 1.142 128 T CB -1.385 67.303 68.868 -0.300 0.000 0.866 128 T HN 0.379 nan 8.240 nan 0.000 0.444 129 P HA -0.012 nan 4.420 nan 0.000 0.217 129 P C 1.316 178.552 177.300 -0.107 0.000 1.148 129 P CA 0.986 64.049 63.100 -0.061 0.000 0.828 129 P CB -0.196 31.511 31.700 0.011 0.000 0.783 130 I N -1.949 118.533 120.570 -0.147 0.000 2.480 130 I HA -0.116 4.053 4.170 -0.001 0.000 0.251 130 I C 2.104 178.116 176.117 -0.175 0.000 1.124 130 I CA 0.822 61.984 61.300 -0.230 0.000 1.444 130 I CB -0.568 37.102 38.000 -0.551 0.000 1.098 130 I HN -0.178 nan 8.210 nan 0.000 0.428 131 V N 1.630 121.466 119.914 -0.131 0.000 2.255 131 V HA -0.310 3.810 4.120 -0.001 0.000 0.247 131 V C 2.878 178.725 176.094 -0.413 0.000 1.051 131 V CA 2.090 64.256 62.300 -0.223 0.000 1.018 131 V CB -1.150 30.592 31.823 -0.135 0.000 0.641 131 V HN 0.481 nan 8.190 nan 0.000 0.445 132 A N -0.124 122.513 122.820 -0.304 0.000 1.948 132 A HA -0.261 4.058 4.320 -0.001 0.000 0.220 132 A C 2.194 179.518 177.584 -0.434 0.000 1.177 132 A CA 2.402 54.240 52.037 -0.332 0.000 0.636 132 A CB -0.630 18.206 19.000 -0.274 0.000 0.815 132 A HN 0.487 nan 8.150 nan 0.000 0.449 133 L N -0.609 120.482 121.223 -0.220 0.000 2.093 133 L HA 0.039 4.378 4.340 -0.001 0.000 0.208 133 L C 2.629 179.344 176.870 -0.258 0.000 1.085 133 L CA 1.978 56.762 54.840 -0.095 0.000 0.755 133 L CB -0.684 41.333 42.059 -0.071 0.000 0.904 133 L HN 0.327 nan 8.230 nan 0.000 0.435 134 A N -1.151 121.436 122.820 -0.388 0.000 1.933 134 A HA -0.254 4.065 4.320 -0.001 0.000 0.218 134 A C 2.073 179.415 177.584 -0.404 0.000 1.175 134 A CA 1.914 53.626 52.037 -0.542 0.000 0.628 134 A CB -1.095 17.830 19.000 -0.124 0.000 0.814 134 A HN 0.721 nan 8.150 nan 0.000 0.444 135 H N -3.462 115.510 119.070 -0.163 0.000 2.462 135 H HA -0.093 4.462 4.556 -0.001 0.000 0.292 135 H C 1.881 177.052 175.328 -0.262 0.000 1.049 135 H CA 1.401 57.302 56.048 -0.246 0.000 1.334 135 H CB -0.130 29.314 29.762 -0.529 0.000 1.404 135 H HN 0.706 nan 8.280 nan 0.000 0.544 136 Y N 1.295 121.561 120.300 -0.057 0.000 2.200 136 Y HA -0.161 4.389 4.550 -0.001 0.000 0.290 136 Y C 1.923 177.764 175.900 -0.097 0.000 1.137 136 Y CA 1.140 59.316 58.100 0.128 0.000 1.163 136 Y CB -0.248 38.390 38.460 0.297 0.000 0.988 136 Y HN 0.065 nan 8.280 nan 0.000 0.518 137 L N -1.675 119.295 121.223 -0.421 0.000 2.109 137 L HA -0.166 4.173 4.340 -0.001 0.000 0.207 137 L C 1.474 177.982 176.870 -0.604 0.000 1.086 137 L CA 0.950 55.318 54.840 -0.786 0.000 0.760 137 L CB -0.361 40.744 42.059 -1.590 0.000 0.910 137 L HN 0.387 nan 8.230 nan 0.000 0.437 138 W N -1.851 119.273 121.300 -0.294 0.000 2.592 138 W HA 0.341 5.000 4.660 -0.001 0.000 0.306 138 W C 1.851 178.261 176.519 -0.182 0.000 0.991 138 W CA 0.268 57.384 57.345 -0.382 0.000 1.430 138 W CB -0.697 28.228 29.460 -0.892 0.000 1.017 138 W HN 0.006 nan 8.180 nan 0.000 0.557 139 G N 1.146 109.997 108.800 0.084 0.000 2.744 139 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.211 139 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.211 139 G C 0.798 175.742 174.900 0.074 0.000 1.143 139 G CA 0.692 45.889 45.100 0.161 0.000 0.788 139 G HN 0.197 nan 8.290 nan 0.000 0.534 140 N N -0.859 117.870 118.700 0.048 0.000 2.710 140 N HA -0.183 4.556 4.740 -0.001 0.000 0.249 140 N C 1.409 176.949 175.510 0.051 0.000 1.059 140 N CA 1.686 54.762 53.050 0.044 0.000 0.720 140 N CB -1.265 37.258 38.487 0.060 0.000 0.983 140 N HN 1.064 nan 8.380 nan 0.000 0.544 141 G N -2.782 106.060 108.800 0.070 0.000 2.176 141 G HA2 -0.108 3.852 3.960 -0.001 0.000 0.253 141 G HA3 -0.108 3.852 3.960 -0.001 0.000 0.253 141 G C 0.391 175.362 174.900 0.117 0.000 0.979 141 G CA 0.671 45.852 45.100 0.135 0.000 0.641 141 G HN 1.408 nan 8.290 nan 0.000 0.530 142 A N 0.136 122.970 122.820 0.022 0.000 2.498 142 A HA 0.526 4.846 4.320 -0.001 0.000 0.239 142 A C 0.523 178.101 177.584 -0.011 0.000 1.068 142 A CA 0.830 52.859 52.037 -0.013 0.000 0.766 142 A CB 0.225 19.189 19.000 -0.062 0.000 1.003 142 A HN 0.629 nan 8.150 nan 0.000 0.497 143 E N 0.827 121.047 120.200 0.033 0.000 2.360 143 E HA 0.255 4.605 4.350 -0.001 0.000 0.269 143 E C 0.023 176.639 176.600 0.026 0.000 1.022 143 E CA -0.204 56.252 56.400 0.094 0.000 0.887 143 E CB 0.447 30.190 29.700 0.071 0.000 0.990 143 E HN 0.582 nan 8.360 nan 0.000 0.426 144 R N 1.310 121.877 120.500 0.111 0.000 2.939 144 R HA 0.544 4.884 4.340 -0.001 0.000 0.254 144 R C -0.752 175.623 176.300 0.126 0.000 1.123 144 R CA -0.846 55.279 56.100 0.040 0.000 1.020 144 R CB 1.629 31.930 30.300 0.002 0.000 1.206 144 R HN 0.658 nan 8.270 nan 0.000 0.491 145 S N -1.327 114.437 115.700 0.107 0.000 2.556 145 S HA 0.598 5.067 4.470 -0.001 0.000 0.271 145 S C -1.225 173.464 174.600 0.148 0.000 1.135 145 S CA -0.791 57.491 58.200 0.137 0.000 0.858 145 S CB 2.026 65.283 63.200 0.094 0.000 1.114 145 S HN 0.335 nan 8.310 nan 0.000 0.468 146 V N 2.221 122.242 119.914 0.179 0.000 2.686 146 V HA 0.524 4.644 4.120 -0.001 0.000 0.306 146 V C -0.950 175.233 176.094 0.148 0.000 1.065 146 V CA -0.817 61.589 62.300 0.177 0.000 0.894 146 V CB 1.852 33.836 31.823 0.268 0.000 1.004 146 V HN 1.072 nan 8.190 nan 0.000 0.424 147 N N 4.751 123.522 118.700 0.119 0.000 2.475 147 N HA 0.102 4.842 4.740 -0.001 0.000 0.267 147 N C 1.211 176.782 175.510 0.102 0.000 1.169 147 N CA 0.237 53.346 53.050 0.099 0.000 0.947 147 N CB 1.319 39.854 38.487 0.080 0.000 1.061 147 N HN 0.886 nan 8.380 nan 0.000 0.466 148 I N 3.705 124.330 120.570 0.091 0.000 2.367 148 I HA -0.340 3.830 4.170 -0.001 0.000 0.256 148 I C 1.748 177.912 176.117 0.078 0.000 1.132 148 I CA 1.522 62.869 61.300 0.078 0.000 1.397 148 I CB 0.068 38.107 38.000 0.065 0.000 1.074 148 I HN 0.683 nan 8.210 nan 0.000 0.435 149 A N -0.113 122.754 122.820 0.078 0.000 2.239 149 A HA -0.082 4.237 4.320 -0.001 0.000 0.209 149 A C 1.517 179.153 177.584 0.088 0.000 1.171 149 A CA 1.106 53.191 52.037 0.081 0.000 0.768 149 A CB -0.454 18.592 19.000 0.077 0.000 0.790 149 A HN 0.523 nan 8.150 nan 0.000 0.478 150 N N -0.479 118.279 118.700 0.097 0.000 2.205 150 N HA 0.129 4.868 4.740 -0.001 0.000 0.201 150 N C 1.059 176.642 175.510 0.121 0.000 1.128 150 N CA 0.489 53.602 53.050 0.105 0.000 0.867 150 N CB 0.324 38.875 38.487 0.107 0.000 0.996 150 N HN 0.764 nan 8.380 nan 0.000 0.503 151 I N -3.468 117.172 120.570 0.117 0.000 3.956 151 I HA 0.403 4.572 4.170 -0.001 0.000 0.333 151 I C 0.775 176.962 176.117 0.115 0.000 1.302 151 I CA -0.140 61.229 61.300 0.115 0.000 1.122 151 I CB -0.108 37.938 38.000 0.077 0.000 1.013 151 I HN -0.075 nan 8.210 nan 0.000 0.405 152 G N 2.814 111.691 108.800 0.130 0.000 2.295 152 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.287 152 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.287 152 G C 0.003 175.049 174.900 0.244 0.000 1.055 152 G CA 0.057 45.254 45.100 0.163 0.000 0.922 152 G HN 0.465 nan 8.290 nan 0.000 0.503 153 L N -0.500 120.850 121.223 0.211 0.000 2.499 153 L HA 0.237 4.576 4.340 -0.001 0.000 0.273 153 L C 0.861 177.853 176.870 0.204 0.000 1.195 153 L CA 0.637 55.637 54.840 0.267 0.000 0.882 153 L CB 0.514 42.651 42.059 0.131 0.000 1.133 153 L HN 0.215 nan 8.230 nan 0.000 0.483 154 K N 5.044 125.541 120.400 0.162 0.000 2.450 154 K HA 0.519 4.838 4.320 -0.001 0.000 0.257 154 K C -1.132 175.441 176.600 -0.045 0.000 0.953 154 K CA -0.674 55.559 56.287 -0.090 0.000 0.844 154 K CB 2.076 34.331 32.500 -0.408 0.000 1.103 154 K HN 0.320 nan 8.250 nan 0.000 0.429 155 I N 2.306 122.889 120.570 0.022 0.000 2.354 155 I HA 0.196 4.365 4.170 -0.001 0.000 0.292 155 I C -0.017 176.134 176.117 0.057 0.000 0.989 155 I CA -0.554 60.784 61.300 0.063 0.000 1.188 155 I CB 1.398 39.444 38.000 0.078 0.000 1.342 155 I HN 0.471 nan 8.210 nan 0.000 0.457 156 S N 8.701 124.434 115.700 0.054 0.000 2.420 156 S HA 0.315 4.785 4.470 -0.001 0.000 0.313 156 S C -1.644 172.939 174.600 -0.027 0.000 1.079 156 S CA -0.991 57.239 58.200 0.050 0.000 1.104 156 S CB 1.368 64.593 63.200 0.041 0.000 0.969 156 S HN 0.431 nan 8.310 nan 0.000 0.471 157 P HA -0.039 nan 4.420 nan 0.000 0.220 157 P C 1.380 178.486 177.300 -0.325 0.000 1.148 157 P CA 0.860 63.817 63.100 -0.239 0.000 0.803 157 P CB 0.070 31.666 31.700 -0.173 0.000 0.782 158 M N -0.875 118.604 119.600 -0.202 0.000 2.446 158 M HA -0.092 4.387 4.480 -0.001 0.000 0.263 158 M C 1.303 177.510 176.300 -0.154 0.000 1.066 158 M CA 1.446 56.626 55.300 -0.200 0.000 1.087 158 M CB -0.898 31.666 32.600 -0.060 0.000 1.406 158 M HN -0.026 nan 8.290 nan 0.000 0.459 159 K N 0.111 120.434 120.400 -0.127 0.000 2.426 159 K HA 0.250 4.569 4.320 -0.001 0.000 0.193 159 K C 0.575 177.085 176.600 -0.151 0.000 1.028 159 K CA 0.289 56.523 56.287 -0.090 0.000 1.047 159 K CB 0.448 32.943 32.500 -0.008 0.000 0.821 159 K HN 0.349 nan 8.250 nan 0.000 0.513 160 I N 2.567 122.963 120.570 -0.289 0.000 2.297 160 I HA 0.030 4.199 4.170 -0.001 0.000 0.291 160 I C 1.049 176.993 176.117 -0.287 0.000 1.033 160 I CA -0.424 60.641 61.300 -0.392 0.000 1.253 160 I CB 0.960 38.526 38.000 -0.723 0.000 1.396 160 I HN -0.068 nan 8.210 nan 0.000 0.476 161 N N 4.107 122.694 118.700 -0.188 0.000 2.049 161 N HA -0.288 4.451 4.740 -0.001 0.000 0.198 161 N C 1.615 177.021 175.510 -0.174 0.000 1.030 161 N CA 1.639 54.600 53.050 -0.149 0.000 0.870 161 N CB -0.157 38.274 38.487 -0.094 0.000 1.045 161 N HN 0.644 nan 8.380 nan 0.000 0.434 162 Q N 0.167 119.860 119.800 -0.178 0.000 2.135 162 Q HA -0.077 4.263 4.340 -0.001 0.000 0.204 162 Q C 2.042 177.905 176.000 -0.228 0.000 0.981 162 Q CA 1.115 56.816 55.803 -0.171 0.000 0.856 162 Q CB -0.010 28.646 28.738 -0.136 0.000 0.902 162 Q HN 0.426 nan 8.270 nan 0.000 0.425 163 I N 0.210 120.594 120.570 -0.310 0.000 2.277 163 I HA -0.214 3.956 4.170 -0.001 0.000 0.243 163 I C 2.545 178.426 176.117 -0.393 0.000 1.094 163 I CA 0.932 61.999 61.300 -0.388 0.000 1.393 163 I CB -0.327 37.350 38.000 -0.537 0.000 1.078 163 I HN 0.154 nan 8.210 nan 0.000 0.417 164 K N 1.142 121.332 120.400 -0.351 0.000 2.074 164 K HA -0.265 4.054 4.320 -0.001 0.000 0.209 164 K C 1.666 178.115 176.600 -0.251 0.000 1.048 164 K CA 2.179 58.285 56.287 -0.302 0.000 0.926 164 K CB -0.077 32.290 32.500 -0.222 0.000 0.713 164 K HN 0.208 nan 8.250 nan 0.000 0.444 165 D N 0.666 120.936 120.400 -0.216 0.000 2.087 165 D HA -0.170 4.469 4.640 -0.001 0.000 0.192 165 D C 1.945 178.115 176.300 -0.217 0.000 0.993 165 D CA 1.517 55.405 54.000 -0.186 0.000 0.828 165 D CB -0.288 40.417 40.800 -0.158 0.000 0.968 165 D HN 0.292 nan 8.370 nan 0.000 0.448 166 I N 0.682 121.095 120.570 -0.261 0.000 2.151 166 I HA -0.273 3.897 4.170 -0.001 0.000 0.243 166 I C 2.445 178.380 176.117 -0.303 0.000 1.080 166 I CA 0.920 62.022 61.300 -0.331 0.000 1.339 166 I CB -0.292 37.479 38.000 -0.381 0.000 1.039 166 I HN -0.010 nan 8.210 nan 0.000 0.409 167 I N 0.456 120.838 120.570 -0.313 0.000 2.179 167 I HA -0.263 3.907 4.170 -0.001 0.000 0.242 167 I C 2.471 178.475 176.117 -0.188 0.000 1.088 167 I CA 1.308 62.429 61.300 -0.298 0.000 1.357 167 I CB -0.414 37.279 38.000 -0.512 0.000 1.051 167 I HN 0.156 nan 8.210 nan 0.000 0.409 168 K N 0.786 121.079 120.400 -0.179 0.000 2.211 168 K HA -0.091 4.229 4.320 -0.001 0.000 0.203 168 K C 2.211 178.749 176.600 -0.102 0.000 1.050 168 K CA 1.583 57.799 56.287 -0.118 0.000 0.945 168 K CB -0.493 31.941 32.500 -0.111 0.000 0.732 168 K HN 0.452 nan 8.250 nan 0.000 0.451 169 S N -0.119 115.502 115.700 -0.132 0.000 2.442 169 S HA -0.062 4.408 4.470 -0.001 0.000 0.236 169 S C 1.551 176.097 174.600 -0.088 0.000 1.007 169 S CA 1.147 59.276 58.200 -0.118 0.000 0.965 169 S CB -0.388 62.715 63.200 -0.162 0.000 0.773 169 S HN 0.429 nan 8.310 nan 0.000 0.504 170 G N 0.583 109.335 108.800 -0.080 0.000 2.132 170 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.234 170 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.234 170 G C 0.169 175.057 174.900 -0.020 0.000 0.989 170 G CA 0.120 45.199 45.100 -0.035 0.000 0.676 170 G HN 1.517 nan 8.290 nan 0.000 0.522 171 V N -2.247 117.628 119.914 -0.065 0.000 3.264 171 V HA 0.822 4.942 4.120 -0.001 0.000 0.304 171 V C 0.694 176.871 176.094 0.138 0.000 1.086 171 V CA -0.663 61.630 62.300 -0.012 0.000 1.090 171 V CB 1.857 33.542 31.823 -0.229 0.000 1.112 171 V HN 0.700 nan 8.190 nan 0.000 0.472 172 V N 2.189 122.283 119.914 0.299 0.000 2.733 172 V HA 0.934 5.054 4.120 -0.001 0.000 0.306 172 V C 0.476 176.754 176.094 0.307 0.000 1.084 172 V CA 0.633 63.107 62.300 0.290 0.000 0.905 172 V CB 0.911 32.822 31.823 0.148 0.000 1.010 172 V HN 1.786 nan 8.190 nan 0.000 0.424 173 G N 3.758 112.653 108.800 0.158 0.000 2.270 173 G HA2 0.153 4.112 3.960 -0.001 0.000 0.268 173 G HA3 0.153 4.112 3.960 -0.001 0.000 0.268 173 G C -0.582 173.997 174.900 -0.535 0.000 1.312 173 G CA -0.181 44.783 45.100 -0.226 0.000 1.050 173 G HN 0.722 nan 8.290 nan 0.000 0.474 174 T N 0.800 114.884 114.554 -0.784 0.000 2.795 174 T HA 0.681 5.031 4.350 -0.001 0.000 0.282 174 T C -1.037 173.137 174.700 -0.876 0.000 0.980 174 T CA 0.067 61.825 62.100 -0.570 0.000 1.012 174 T CB 0.944 69.653 68.868 -0.265 0.000 0.936 174 T HN 0.534 nan 8.240 nan 0.000 0.457 175 F N 3.177 123.159 119.950 0.053 0.000 2.539 175 F HA 0.461 4.987 4.527 -0.001 0.000 0.318 175 F C -2.502 173.337 175.800 0.065 0.000 1.135 175 F CA -2.864 55.163 58.000 0.046 0.000 0.915 175 F CB 1.698 40.715 39.000 0.028 0.000 1.176 175 F HN 0.299 nan 8.300 nan 0.000 0.440 176 P HA 0.302 nan 4.420 nan 0.000 0.275 176 P C -0.875 176.524 177.300 0.165 0.000 1.227 176 P CA -0.306 62.887 63.100 0.155 0.000 0.781 176 P CB 1.472 33.235 31.700 0.105 0.000 0.906 177 V N 2.319 122.342 119.914 0.182 0.000 2.604 177 V HA 0.558 4.678 4.120 -0.001 0.000 0.305 177 V C -0.075 176.101 176.094 0.137 0.000 1.043 177 V CA -0.252 62.136 62.300 0.147 0.000 0.888 177 V CB 1.864 33.793 31.823 0.176 0.000 0.995 177 V HN 0.587 nan 8.190 nan 0.000 0.429 178 S N 2.925 118.678 115.700 0.090 0.000 2.673 178 S HA 0.655 5.124 4.470 -0.001 0.000 0.256 178 S C -0.726 173.921 174.600 0.077 0.000 1.141 178 S CA -0.228 58.031 58.200 0.097 0.000 1.109 178 S CB 1.108 64.362 63.200 0.090 0.000 1.101 178 S HN 1.005 nan 8.310 nan 0.000 0.471 179 T N 2.864 117.474 114.554 0.095 0.000 2.843 179 T HA 0.659 5.008 4.350 -0.001 0.000 0.302 179 T C -1.858 172.938 174.700 0.160 0.000 1.232 179 T CA -0.732 61.417 62.100 0.081 0.000 1.009 179 T CB 1.401 70.275 68.868 0.011 0.000 1.254 179 T HN 0.744 nan 8.240 nan 0.000 0.504 180 K N 1.952 122.410 120.400 0.097 0.000 2.259 180 K HA 0.812 5.132 4.320 -0.001 0.000 0.249 180 K C -1.125 175.569 176.600 0.156 0.000 0.942 180 K CA -0.857 55.447 56.287 0.029 0.000 0.816 180 K CB 1.507 33.771 32.500 -0.394 0.000 1.155 180 K HN 0.593 nan 8.250 nan 0.000 0.428 181 F N -2.009 117.875 119.950 -0.110 0.000 2.631 181 F HA 0.463 4.989 4.527 -0.001 0.000 0.308 181 F C -0.995 174.796 175.800 -0.015 0.000 1.097 181 F CA -1.175 56.787 58.000 -0.063 0.000 0.952 181 F CB 1.758 40.737 39.000 -0.035 0.000 1.307 181 F HN 0.351 nan 8.300 nan 0.000 0.450 182 T N 1.469 116.076 114.554 0.087 0.000 2.889 182 T HA 0.208 4.558 4.350 -0.001 0.000 0.291 182 T C -1.202 173.596 174.700 0.163 0.000 0.995 182 T CA -0.135 61.986 62.100 0.036 0.000 1.092 182 T CB 0.207 69.094 68.868 0.032 0.000 0.954 182 T HN 0.690 nan 8.240 nan 0.000 0.506 183 H N 1.141 120.193 119.070 -0.030 0.000 2.744 183 H HA 0.529 5.085 4.556 -0.001 0.000 0.339 183 H C -1.148 174.187 175.328 0.011 0.000 1.004 183 H CA -0.777 55.301 56.048 0.049 0.000 1.257 183 H CB 1.166 30.933 29.762 0.007 0.000 1.552 183 H HN 0.730 nan 8.280 nan 0.000 0.522 184 A N 4.298 126.923 122.820 -0.325 0.000 2.506 184 A HA 0.156 4.476 4.320 -0.001 0.000 0.320 184 A C 1.520 178.869 177.584 -0.392 0.000 1.424 184 A CA -0.028 51.853 52.037 -0.260 0.000 1.044 184 A CB -0.323 18.587 19.000 -0.149 0.000 1.140 184 A HN 0.883 nan 8.150 nan 0.000 0.538 185 T N 0.252 114.588 114.554 -0.363 0.000 2.759 185 T HA -0.137 4.212 4.350 -0.001 0.000 0.269 185 T C 1.816 176.154 174.700 -0.604 0.000 1.042 185 T CA 1.726 63.538 62.100 -0.480 0.000 1.140 185 T CB -0.459 68.217 68.868 -0.320 0.000 0.864 185 T HN 0.701 nan 8.240 nan 0.000 0.455 186 G N 1.167 109.755 108.800 -0.352 0.000 2.498 186 G HA2 -0.123 3.837 3.960 -0.001 0.000 0.219 186 G HA3 -0.123 3.837 3.960 -0.001 0.000 0.219 186 G C 1.197 175.974 174.900 -0.204 0.000 1.119 186 G CA 0.675 45.623 45.100 -0.254 0.000 0.766 186 G HN 0.440 nan 8.290 nan 0.000 0.552 187 D N -0.681 119.610 120.400 -0.183 0.000 2.218 187 D HA -0.069 4.571 4.640 -0.001 0.000 0.204 187 D C 1.670 178.001 176.300 0.052 0.000 0.976 187 D CA 1.140 55.121 54.000 -0.033 0.000 0.853 187 D CB -0.019 40.810 40.800 0.048 0.000 0.939 187 D HN 0.737 nan 8.370 nan 0.000 0.481 188 Y N -3.195 117.081 120.300 -0.040 0.000 2.563 188 Y HA 0.347 4.897 4.550 -0.001 0.000 0.273 188 Y C -0.142 175.759 175.900 0.002 0.000 1.034 188 Y CA -0.798 57.296 58.100 -0.009 0.000 1.217 188 Y CB 0.154 38.618 38.460 0.007 0.000 1.380 188 Y HN -0.287 nan 8.280 nan 0.000 0.568 189 N N 1.506 119.917 118.700 -0.482 0.000 2.573 189 N HA 0.154 4.894 4.740 -0.001 0.000 0.262 189 N C 0.140 175.526 175.510 -0.207 0.000 1.029 189 N CA -0.161 52.703 53.050 -0.311 0.000 0.882 189 N CB 2.141 40.328 38.487 -0.501 0.000 1.204 189 N HN 0.205 nan 8.380 nan 0.000 0.519 190 V N 5.017 124.875 119.914 -0.093 0.000 2.667 190 V HA -0.084 4.036 4.120 -0.001 0.000 0.252 190 V C 1.763 177.835 176.094 -0.037 0.000 1.065 190 V CA 1.140 63.401 62.300 -0.066 0.000 1.083 190 V CB -0.328 31.474 31.823 -0.035 0.000 0.692 190 V HN 0.578 nan 8.190 nan 0.000 0.468 191 I N 0.193 120.758 120.570 -0.008 0.000 2.141 191 I HA -0.127 4.043 4.170 -0.001 0.000 0.236 191 I C 2.547 178.730 176.117 0.110 0.000 1.071 191 I CA 2.170 63.514 61.300 0.072 0.000 1.345 191 I CB -1.889 36.167 38.000 0.093 0.000 1.066 191 I HN 0.276 nan 8.210 nan 0.000 0.406 192 T N 1.094 115.651 114.554 0.006 0.000 2.803 192 T HA -0.115 4.234 4.350 -0.001 0.000 0.269 192 T C 1.899 176.398 174.700 -0.334 0.000 1.052 192 T CA 1.344 63.325 62.100 -0.199 0.000 1.136 192 T CB -0.760 67.997 68.868 -0.185 0.000 0.864 192 T HN 0.559 nan 8.240 nan 0.000 0.467 193 G N 0.981 109.645 108.800 -0.227 0.000 2.462 193 G HA2 -0.042 3.917 3.960 -0.001 0.000 0.220 193 G HA3 -0.042 3.917 3.960 -0.001 0.000 0.220 193 G C 1.736 176.559 174.900 -0.129 0.000 1.121 193 G CA 0.837 45.813 45.100 -0.206 0.000 0.758 193 G HN 0.598 nan 8.290 nan 0.000 0.559 194 A N 0.275 123.069 122.820 -0.044 0.000 1.929 194 A HA 0.145 4.465 4.320 -0.001 0.000 0.216 194 A C 2.146 179.791 177.584 0.102 0.000 1.176 194 A CA 1.655 53.703 52.037 0.017 0.000 0.628 194 A CB -0.408 18.628 19.000 0.060 0.000 0.816 194 A HN 0.748 nan 8.150 nan 0.000 0.444 195 Y N -3.474 116.870 120.300 0.074 0.000 2.535 195 Y HA 0.484 5.033 4.550 -0.001 0.000 0.266 195 Y C 1.570 177.581 175.900 0.185 0.000 1.088 195 Y CA -0.055 58.194 58.100 0.249 0.000 1.285 195 Y CB 0.019 38.693 38.460 0.356 0.000 1.166 195 Y HN 0.036 nan 8.280 nan 0.000 0.525 196 L N 0.228 121.171 121.223 -0.467 0.000 2.286 196 L HA 0.376 4.715 4.340 -0.001 0.000 0.203 196 L C 1.857 178.552 176.870 -0.290 0.000 1.068 196 L CA 0.757 55.352 54.840 -0.409 0.000 0.811 196 L CB -0.519 41.168 42.059 -0.619 0.000 0.989 196 L HN 0.583 nan 8.230 nan 0.000 0.467 197 G N 0.978 109.621 108.800 -0.262 0.000 2.591 197 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.298 197 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.298 197 G C 0.042 174.816 174.900 -0.209 0.000 1.195 197 G CA -0.013 44.970 45.100 -0.196 0.000 0.989 197 G HN 0.344 nan 8.290 nan 0.000 0.551 198 N N 2.029 120.636 118.700 -0.155 0.000 2.458 198 N HA 0.515 5.254 4.740 -0.001 0.000 0.270 198 N C 0.494 175.921 175.510 -0.139 0.000 1.102 198 N CA 0.671 53.649 53.050 -0.121 0.000 0.967 198 N CB 0.878 39.325 38.487 -0.066 0.000 1.078 198 N HN 0.831 nan 8.380 nan 0.000 0.471 199 I N -1.928 118.552 120.570 -0.150 0.000 2.957 199 I HA 0.590 4.759 4.170 -0.001 0.000 0.310 199 I C -0.422 175.696 176.117 0.002 0.000 1.063 199 I CA -0.813 60.369 61.300 -0.197 0.000 1.033 199 I CB 2.192 39.929 38.000 -0.439 0.000 1.230 199 I HN 0.070 nan 8.210 nan 0.000 0.447 200 T N 4.699 119.351 114.554 0.163 0.000 2.771 200 T HA 0.663 5.012 4.350 -0.001 0.000 0.281 200 T C -0.282 174.399 174.700 -0.033 0.000 0.982 200 T CA -0.475 61.641 62.100 0.027 0.000 0.978 200 T CB 1.340 70.255 68.868 0.079 0.000 0.930 200 T HN 0.383 nan 8.240 nan 0.000 0.447 201 L N 2.321 123.313 121.223 -0.385 0.000 2.342 201 L HA 0.684 5.023 4.340 -0.001 0.000 0.271 201 L C -0.182 176.524 176.870 -0.273 0.000 1.008 201 L CA -1.294 53.302 54.840 -0.407 0.000 0.818 201 L CB 2.048 43.651 42.059 -0.760 0.000 1.296 201 L HN 0.408 nan 8.230 nan 0.000 0.427 202 K N 0.983 121.407 120.400 0.041 0.000 2.206 202 K HA 0.535 4.854 4.320 -0.001 0.000 0.264 202 K C -0.797 175.939 176.600 0.226 0.000 0.967 202 K CA -0.153 56.248 56.287 0.190 0.000 0.844 202 K CB 1.809 34.461 32.500 0.253 0.000 1.099 202 K HN 0.538 nan 8.250 nan 0.000 0.441 203 T N 3.100 117.844 114.554 0.317 0.000 2.893 203 T HA 0.520 4.870 4.350 -0.001 0.000 0.291 203 T C -1.588 173.257 174.700 0.242 0.000 1.028 203 T CA -0.642 61.637 62.100 0.298 0.000 0.995 203 T CB 0.723 69.817 68.868 0.378 0.000 1.051 203 T HN 0.694 nan 8.240 nan 0.000 0.470 204 E N 1.628 121.962 120.200 0.222 0.000 2.275 204 E HA 0.672 5.022 4.350 -0.001 0.000 0.270 204 E C -0.141 176.568 176.600 0.182 0.000 0.882 204 E CA -1.095 55.419 56.400 0.190 0.000 0.758 204 E CB 2.172 31.944 29.700 0.120 0.000 1.195 204 E HN 0.891 nan 8.360 nan 0.000 0.419 205 G N 0.992 109.918 108.800 0.210 0.000 2.450 205 G HA2 0.412 4.372 3.960 -0.001 0.000 0.273 205 G HA3 0.412 4.372 3.960 -0.001 0.000 0.273 205 G C -1.263 173.725 174.900 0.146 0.000 1.221 205 G CA -0.542 44.597 45.100 0.066 0.000 0.900 205 G HN 0.331 nan 8.290 nan 0.000 0.483 206 T N 0.546 115.120 114.554 0.034 0.000 2.881 206 T HA 0.566 4.916 4.350 -0.001 0.000 0.290 206 T C -1.325 173.515 174.700 0.234 0.000 1.000 206 T CA -0.241 61.929 62.100 0.117 0.000 0.978 206 T CB 1.769 70.653 68.868 0.026 0.000 0.997 206 T HN 0.663 nan 8.240 nan 0.000 0.443 207 L N 3.416 124.840 121.223 0.335 0.000 2.305 207 L HA 0.666 5.005 4.340 -0.001 0.000 0.284 207 L C -0.429 176.634 176.870 0.320 0.000 1.013 207 L CA 0.136 55.206 54.840 0.383 0.000 0.819 207 L CB 1.433 43.685 42.059 0.323 0.000 1.227 207 L HN 0.604 nan 8.230 nan 0.000 0.417 208 T N 6.716 121.442 114.554 0.286 0.000 2.770 208 T HA 0.622 4.971 4.350 -0.001 0.000 0.283 208 T C -0.274 174.594 174.700 0.280 0.000 0.988 208 T CA -0.119 62.107 62.100 0.211 0.000 0.957 208 T CB 0.573 69.514 68.868 0.121 0.000 0.930 208 T HN 0.408 nan 8.240 nan 0.000 0.443 209 I N 2.272 123.011 120.570 0.282 0.000 2.433 209 I HA 0.410 4.580 4.170 -0.001 0.000 0.292 209 I C 0.401 176.632 176.117 0.189 0.000 1.001 209 I CA -0.761 60.706 61.300 0.279 0.000 1.119 209 I CB 2.020 40.197 38.000 0.295 0.000 1.289 209 I HN 0.500 nan 8.210 nan 0.000 0.438 210 S N 3.031 118.823 115.700 0.152 0.000 2.693 210 S HA 0.404 4.874 4.470 -0.001 0.000 0.276 210 S C 1.233 175.890 174.600 0.094 0.000 1.192 210 S CA -0.312 57.947 58.200 0.100 0.000 0.994 210 S CB 1.738 64.980 63.200 0.070 0.000 1.012 210 S HN 0.781 nan 8.310 nan 0.000 0.550 211 A N 1.568 124.428 122.820 0.068 0.000 2.019 211 A HA -0.132 4.187 4.320 -0.001 0.000 0.219 211 A C 1.421 179.038 177.584 0.055 0.000 1.164 211 A CA 1.420 53.492 52.037 0.059 0.000 0.644 211 A CB -0.595 18.430 19.000 0.043 0.000 0.805 211 A HN 0.788 nan 8.150 nan 0.000 0.449 212 N N -1.455 117.277 118.700 0.053 0.000 2.270 212 N HA 0.251 4.990 4.740 -0.001 0.000 0.198 212 N C 0.991 176.539 175.510 0.063 0.000 1.117 212 N CA 0.944 54.023 53.050 0.047 0.000 0.845 212 N CB 0.158 38.665 38.487 0.033 0.000 0.980 212 N HN 0.687 nan 8.380 nan 0.000 0.486 213 G N -0.279 108.576 108.800 0.091 0.000 2.176 213 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.232 213 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.232 213 G C -0.279 174.732 174.900 0.184 0.000 0.986 213 G CA -0.002 45.179 45.100 0.135 0.000 0.643 213 G HN 0.330 nan 8.290 nan 0.000 0.522 214 S N 1.677 117.443 115.700 0.110 0.000 2.531 214 S HA 0.545 5.015 4.470 -0.001 0.000 0.279 214 S C 0.162 174.851 174.600 0.147 0.000 1.305 214 S CA 0.221 58.445 58.200 0.040 0.000 1.058 214 S CB 0.222 63.414 63.200 -0.013 0.000 0.899 214 S HN 0.660 nan 8.310 nan 0.000 0.493 215 W N 1.208 122.534 121.300 0.043 0.000 2.936 215 W HA 0.649 5.309 4.660 -0.000 0.000 0.338 215 W C -1.448 175.110 176.519 0.065 0.000 1.121 215 W CA -0.997 56.386 57.345 0.063 0.000 1.209 215 W CB 0.686 30.184 29.460 0.064 0.000 1.420 215 W HN 0.328 nan 8.180 nan 0.000 0.516 216 T N 2.530 117.300 114.554 0.361 0.000 2.881 216 T HA 0.322 4.672 4.350 -0.001 0.000 0.290 216 T C -1.822 173.151 174.700 0.455 0.000 1.000 216 T CA -0.358 61.901 62.100 0.265 0.000 0.978 216 T CB 1.899 70.819 68.868 0.087 0.000 0.997 216 T HN 0.340 nan 8.240 nan 0.000 0.443 217 Y N 3.488 123.994 120.300 0.343 0.000 2.328 217 Y HA 0.480 5.030 4.550 -0.001 0.000 0.337 217 Y C -0.498 175.492 175.900 0.149 0.000 0.966 217 Y CA -1.168 57.074 58.100 0.237 0.000 1.136 217 Y CB 0.794 39.396 38.460 0.237 0.000 1.170 217 Y HN 0.500 nan 8.280 nan 0.000 0.470 218 N N 4.306 122.712 118.700 -0.490 0.000 2.392 218 N HA 0.673 5.413 4.740 -0.001 0.000 0.283 218 N C -0.464 174.607 175.510 -0.732 0.000 1.003 218 N CA -0.151 52.645 53.050 -0.424 0.000 0.892 218 N CB 1.934 40.316 38.487 -0.175 0.000 1.193 218 N HN 0.957 nan 8.380 nan 0.000 0.487 219 G N -0.314 108.179 108.800 -0.512 0.000 2.488 219 G HA2 0.402 4.362 3.960 -0.001 0.000 0.301 219 G HA3 0.402 4.362 3.960 -0.001 0.000 0.301 219 G C -1.846 173.007 174.900 -0.079 0.000 1.339 219 G CA -0.313 44.583 45.100 -0.340 0.000 0.803 219 G HN 0.338 nan 8.290 nan 0.000 0.482 220 V N -0.446 119.449 119.914 -0.032 0.000 2.604 220 V HA 0.769 4.888 4.120 -0.001 0.000 0.305 220 V C -0.753 175.353 176.094 0.020 0.000 1.043 220 V CA -0.568 61.659 62.300 -0.121 0.000 0.888 220 V CB 1.782 33.479 31.823 -0.210 0.000 0.995 220 V HN 0.717 nan 8.190 nan 0.000 0.429 221 V N 7.295 127.214 119.914 0.009 0.000 2.604 221 V HA 0.709 4.828 4.120 -0.001 0.000 0.305 221 V C -0.231 175.884 176.094 0.036 0.000 1.043 221 V CA -0.717 61.634 62.300 0.084 0.000 0.888 221 V CB 2.062 33.962 31.823 0.128 0.000 0.995 221 V HN 0.935 nan 8.190 nan 0.000 0.429 222 R N 1.646 122.177 120.500 0.052 0.000 2.774 222 R HA 0.553 4.893 4.340 -0.001 0.000 0.272 222 R C -0.612 175.721 176.300 0.055 0.000 1.000 222 R CA -0.733 55.392 56.100 0.042 0.000 0.906 222 R CB 2.064 32.386 30.300 0.036 0.000 1.227 222 R HN 0.660 nan 8.270 nan 0.000 0.468 223 S N 0.481 116.224 115.700 0.071 0.000 2.549 223 S HA -0.052 4.418 4.470 -0.001 0.000 0.286 223 S C 0.347 175.020 174.600 0.122 0.000 1.314 223 S CA -0.005 58.268 58.200 0.122 0.000 1.062 223 S CB 0.307 63.615 63.200 0.181 0.000 0.865 223 S HN 0.612 nan 8.310 nan 0.000 0.498 224 Y N 3.512 123.824 120.300 0.020 0.000 2.301 224 Y HA 0.207 4.757 4.550 -0.001 0.000 0.295 224 Y C 0.570 176.456 175.900 -0.024 0.000 1.126 224 Y CA 0.492 58.589 58.100 -0.005 0.000 1.154 224 Y CB 0.110 38.558 38.460 -0.021 0.000 1.075 224 Y HN 0.544 nan 8.280 nan 0.000 0.534 225 D N 1.002 121.476 120.400 0.123 0.000 2.341 225 D HA 0.003 4.642 4.640 -0.001 0.000 0.245 225 D C 0.380 176.541 176.300 -0.232 0.000 1.106 225 D CA 0.191 54.109 54.000 -0.137 0.000 0.905 225 D CB 1.187 41.802 40.800 -0.309 0.000 1.202 225 D HN 0.291 nan 8.370 nan 0.000 0.426 226 D N 0.237 120.496 120.400 -0.234 0.000 2.149 226 D HA -0.044 4.596 4.640 -0.001 0.000 0.201 226 D C 0.445 176.632 176.300 -0.188 0.000 0.972 226 D CA 1.227 55.130 54.000 -0.161 0.000 0.835 226 D CB 0.374 41.106 40.800 -0.114 0.000 0.966 226 D HN 0.493 nan 8.370 nan 0.000 0.476 227 K N -1.209 118.981 120.400 -0.351 0.000 2.536 227 K HA 0.431 4.751 4.320 -0.001 0.000 0.269 227 K C -1.588 174.690 176.600 -0.537 0.000 0.965 227 K CA -0.882 55.238 56.287 -0.278 0.000 0.860 227 K CB 1.373 33.827 32.500 -0.075 0.000 1.423 227 K HN -0.224 nan 8.250 nan 0.000 0.438 228 Y N 0.379 120.711 120.300 0.053 0.000 2.409 228 Y HA 0.255 4.804 4.550 -0.001 0.000 0.343 228 Y C -0.592 175.329 175.900 0.036 0.000 0.973 228 Y CA -0.793 57.329 58.100 0.037 0.000 1.064 228 Y CB 1.824 40.303 38.460 0.032 0.000 1.207 228 Y HN 0.563 nan 8.280 nan 0.000 0.452 229 D N 2.200 122.682 120.400 0.136 0.000 2.382 229 D HA 0.088 4.727 4.640 -0.001 0.000 0.245 229 D C -1.079 175.250 176.300 0.049 0.000 1.120 229 D CA 0.179 54.213 54.000 0.056 0.000 0.890 229 D CB 0.753 41.558 40.800 0.009 0.000 1.201 229 D HN 0.377 nan 8.370 nan 0.000 0.433 230 F N 3.179 123.009 119.950 -0.200 0.000 2.375 230 F HA 0.323 4.849 4.527 -0.001 0.000 0.361 230 F C -0.493 175.207 175.800 -0.167 0.000 1.117 230 F CA -0.521 57.353 58.000 -0.210 0.000 1.037 230 F CB 0.317 39.012 39.000 -0.508 0.000 1.192 230 F HN 0.352 nan 8.300 nan 0.000 0.452 231 N N 3.278 121.654 118.700 -0.539 0.000 3.116 231 N HA 0.403 5.143 4.740 -0.001 0.000 0.244 231 N C -0.316 174.641 175.510 -0.922 0.000 1.485 231 N CA -0.389 52.376 53.050 -0.476 0.000 0.884 231 N CB 0.752 39.115 38.487 -0.208 0.000 1.415 231 N HN 0.338 nan 8.380 nan 0.000 0.524 232 A N -0.159 122.297 122.820 -0.605 0.000 2.019 232 A HA -0.098 4.222 4.320 -0.001 0.000 0.219 232 A C 1.810 179.072 177.584 -0.536 0.000 1.164 232 A CA 2.251 53.949 52.037 -0.565 0.000 0.644 232 A CB -1.218 17.637 19.000 -0.242 0.000 0.805 232 A HN 0.891 nan 8.150 nan 0.000 0.449 233 S N -0.930 114.518 115.700 -0.420 0.000 2.470 233 S HA -0.082 4.388 4.470 -0.001 0.000 0.225 233 S C 1.702 176.127 174.600 -0.291 0.000 1.006 233 S CA 1.379 59.412 58.200 -0.278 0.000 0.934 233 S CB -0.799 62.294 63.200 -0.178 0.000 0.778 233 S HN 0.731 nan 8.310 nan 0.000 0.517 234 T N -1.407 112.896 114.554 -0.419 0.000 3.065 234 T HA 0.165 4.514 4.350 -0.001 0.000 0.252 234 T C 0.413 174.982 174.700 -0.218 0.000 1.099 234 T CA -0.335 61.599 62.100 -0.275 0.000 1.063 234 T CB -0.609 68.139 68.868 -0.200 0.000 0.948 234 T HN 0.414 nan 8.240 nan 0.000 0.506 235 H N 2.406 121.336 119.070 -0.234 0.000 2.972 235 H HA 0.439 4.995 4.556 -0.001 0.000 0.343 235 H C 0.448 175.685 175.328 -0.152 0.000 1.054 235 H CA 0.155 56.080 56.048 -0.206 0.000 1.412 235 H CB 0.318 29.942 29.762 -0.229 0.000 1.385 235 H HN 0.213 nan 8.280 nan 0.000 0.600 236 R N 0.861 121.356 120.500 -0.010 0.000 2.744 236 R HA 0.551 4.890 4.340 -0.001 0.000 0.279 236 R C 0.370 176.635 176.300 -0.057 0.000 0.977 236 R CA -0.272 55.798 56.100 -0.051 0.000 0.906 236 R CB 2.518 32.764 30.300 -0.090 0.000 1.197 236 R HN 0.976 nan 8.270 nan 0.000 0.463 237 G N 0.717 109.484 108.800 -0.055 0.000 2.712 237 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.683 237 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.683 237 G C 0.807 175.680 174.900 -0.046 0.000 1.320 237 G CA -0.270 44.797 45.100 -0.055 0.000 0.847 237 G HN 0.638 nan 8.290 nan 0.000 0.553 238 I N -1.486 119.060 120.570 -0.040 0.000 2.361 238 I HA -0.032 4.137 4.170 -0.001 0.000 0.251 238 I C 2.542 178.633 176.117 -0.044 0.000 1.133 238 I CA 1.674 62.952 61.300 -0.035 0.000 1.413 238 I CB -0.454 37.531 38.000 -0.025 0.000 1.073 238 I HN 0.457 nan 8.210 nan 0.000 0.424 239 I N 1.898 122.439 120.570 -0.048 0.000 2.406 239 I HA -0.071 4.098 4.170 -0.001 0.000 0.249 239 I C 2.784 178.844 176.117 -0.095 0.000 1.122 239 I CA 1.291 62.554 61.300 -0.061 0.000 1.431 239 I CB -0.685 37.288 38.000 -0.046 0.000 1.087 239 I HN 0.320 nan 8.210 nan 0.000 0.424 240 G N 0.566 109.310 108.800 -0.093 0.000 2.440 240 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.218 240 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.218 240 G C 1.480 176.314 174.900 -0.109 0.000 1.154 240 G CA 0.652 45.672 45.100 -0.134 0.000 0.767 240 G HN 0.403 nan 8.290 nan 0.000 0.552 241 E N 0.196 120.359 120.200 -0.061 0.000 2.110 241 E HA -0.118 4.231 4.350 -0.001 0.000 0.193 241 E C 2.672 179.237 176.600 -0.058 0.000 0.988 241 E CA 1.108 57.482 56.400 -0.045 0.000 0.804 241 E CB -0.130 29.548 29.700 -0.038 0.000 0.745 241 E HN 0.440 nan 8.360 nan 0.000 0.458 242 S N 0.462 116.118 115.700 -0.073 0.000 2.383 242 S HA -0.078 4.391 4.470 -0.001 0.000 0.227 242 S C 1.985 176.530 174.600 -0.092 0.000 1.026 242 S CA 0.536 58.694 58.200 -0.070 0.000 0.981 242 S CB -0.127 63.033 63.200 -0.067 0.000 0.818 242 S HN 0.170 nan 8.310 nan 0.000 0.472 243 L N 0.912 122.038 121.223 -0.163 0.000 2.012 243 L HA -0.133 4.207 4.340 -0.001 0.000 0.210 243 L C 2.815 179.585 176.870 -0.166 0.000 1.073 243 L CA 1.875 56.572 54.840 -0.237 0.000 0.748 243 L CB -1.534 40.201 42.059 -0.539 0.000 0.891 243 L HN 0.376 nan 8.230 nan 0.000 0.431 244 T N -0.617 113.889 114.554 -0.080 0.000 2.635 244 T HA -0.242 4.107 4.350 -0.001 0.000 0.267 244 T C 2.013 176.685 174.700 -0.046 0.000 1.040 244 T CA 1.466 63.569 62.100 0.004 0.000 1.156 244 T CB -0.262 68.623 68.868 0.028 0.000 0.863 244 T HN 0.299 nan 8.240 nan 0.000 0.430 245 R N 0.417 120.889 120.500 -0.046 0.000 2.073 245 R HA 0.021 4.360 4.340 -0.001 0.000 0.234 245 R C 2.580 178.855 176.300 -0.043 0.000 1.134 245 R CA 1.143 57.215 56.100 -0.047 0.000 0.952 245 R CB -0.635 29.641 30.300 -0.040 0.000 0.850 245 R HN 0.362 nan 8.270 nan 0.000 0.433 246 L N -0.464 120.753 121.223 -0.010 0.000 2.017 246 L HA -0.103 4.236 4.340 -0.001 0.000 0.208 246 L C 2.623 179.552 176.870 0.099 0.000 1.073 246 L CA 1.472 56.358 54.840 0.077 0.000 0.745 246 L CB -0.874 41.244 42.059 0.098 0.000 0.894 246 L HN 0.373 nan 8.230 nan 0.000 0.432 247 G N -0.431 108.363 108.800 -0.011 0.000 2.475 247 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.220 247 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.220 247 G C 1.682 176.579 174.900 -0.006 0.000 1.125 247 G CA 0.881 45.924 45.100 -0.094 0.000 0.755 247 G HN 0.495 nan 8.290 nan 0.000 0.565 248 A N 0.031 122.822 122.820 -0.049 0.000 2.014 248 A HA 0.265 4.584 4.320 -0.001 0.000 0.218 248 A C 2.369 179.888 177.584 -0.110 0.000 1.163 248 A CA 1.263 53.266 52.037 -0.056 0.000 0.652 248 A CB -0.191 18.767 19.000 -0.070 0.000 0.808 248 A HN 0.401 nan 8.150 nan 0.000 0.449 249 M N -1.791 117.664 119.600 -0.242 0.000 2.388 249 M HA 0.193 4.673 4.480 -0.001 0.000 0.265 249 M C -0.637 175.248 176.300 -0.691 0.000 1.088 249 M CA 0.657 55.608 55.300 -0.582 0.000 1.134 249 M CB 0.194 32.193 32.600 -1.001 0.000 1.384 249 M HN 0.316 nan 8.290 nan 0.000 0.447 250 F N -0.612 119.386 119.950 0.081 0.000 2.532 250 F HA 0.363 4.889 4.527 -0.001 0.000 0.321 250 F C 0.514 176.391 175.800 0.128 0.000 1.089 250 F CA -1.468 56.584 58.000 0.087 0.000 0.926 250 F CB 1.102 40.136 39.000 0.057 0.000 1.168 250 F HN -0.257 nan 8.300 nan 0.000 0.459 251 S N 1.023 116.875 115.700 0.252 0.000 2.558 251 S HA 0.548 5.018 4.470 -0.001 0.000 0.288 251 S C 0.424 174.971 174.600 -0.088 0.000 1.318 251 S CA 0.280 58.538 58.200 0.095 0.000 1.056 251 S CB 0.494 63.737 63.200 0.073 0.000 0.853 251 S HN 1.079 nan 8.310 nan 0.000 0.505 252 G N 1.667 110.265 108.800 -0.336 0.000 2.340 252 G HA2 0.496 4.456 3.960 -0.001 0.000 0.299 252 G HA3 0.496 4.456 3.960 -0.001 0.000 0.299 252 G C -2.176 172.308 174.900 -0.693 0.000 1.291 252 G CA -0.912 43.664 45.100 -0.873 0.000 0.841 252 G HN 0.509 nan 8.290 nan 0.000 0.500 253 K N 0.503 120.530 120.400 -0.621 0.000 2.443 253 K HA 0.380 4.699 4.320 -0.001 0.000 0.252 253 K C -0.737 175.986 176.600 0.206 0.000 0.933 253 K CA -0.679 55.543 56.287 -0.109 0.000 0.792 253 K CB 2.980 35.473 32.500 -0.011 0.000 1.185 253 K HN 0.578 nan 8.250 nan 0.000 0.425 254 E N 1.472 121.863 120.200 0.319 0.000 2.418 254 E HA 0.060 4.409 4.350 -0.001 0.000 0.261 254 E C -0.731 176.088 176.600 0.366 0.000 1.070 254 E CA 0.451 57.081 56.400 0.383 0.000 0.931 254 E CB 0.354 30.191 29.700 0.229 0.000 0.954 254 E HN 0.420 nan 8.360 nan 0.000 0.439 255 Y N -1.588 118.873 120.300 0.267 0.000 2.744 255 Y HA 0.460 5.009 4.550 -0.001 0.000 0.330 255 Y C -1.100 174.921 175.900 0.201 0.000 1.263 255 Y CA -1.261 56.949 58.100 0.183 0.000 1.065 255 Y CB 1.039 39.584 38.460 0.141 0.000 1.306 255 Y HN 0.307 nan 8.280 nan 0.000 0.459 256 Q N 1.031 120.996 119.800 0.274 0.000 2.348 256 Q HA 0.725 5.065 4.340 -0.001 0.000 0.271 256 Q C -1.557 174.609 176.000 0.277 0.000 1.067 256 Q CA -0.966 54.940 55.803 0.172 0.000 0.839 256 Q CB 3.208 32.019 28.738 0.122 0.000 1.354 256 Q HN 0.650 nan 8.270 nan 0.000 0.447 257 I N 2.297 123.012 120.570 0.241 0.000 2.447 257 I HA 0.289 4.459 4.170 -0.001 0.000 0.287 257 I C -0.742 175.529 176.117 0.257 0.000 1.023 257 I CA -0.531 60.947 61.300 0.295 0.000 1.083 257 I CB 1.298 39.521 38.000 0.371 0.000 1.245 257 I HN 0.345 nan 8.210 nan 0.000 0.434 258 L N 6.052 127.394 121.223 0.198 0.000 2.417 258 L HA 0.271 4.611 4.340 -0.001 0.000 0.268 258 L C -0.206 176.783 176.870 0.199 0.000 1.158 258 L CA -0.453 54.482 54.840 0.158 0.000 0.819 258 L CB 0.834 42.953 42.059 0.101 0.000 1.112 258 L HN 0.463 nan 8.230 nan 0.000 0.458 259 L N 5.040 126.381 121.223 0.196 0.000 2.637 259 L HA 0.436 4.775 4.340 -0.001 0.000 0.241 259 L C -2.221 174.726 176.870 0.128 0.000 1.398 259 L CA -1.530 53.425 54.840 0.192 0.000 0.895 259 L CB 0.320 42.542 42.059 0.271 0.000 1.183 259 L HN 0.280 nan 8.230 nan 0.000 0.497 260 P HA 0.577 nan 4.420 nan 0.000 0.274 260 P C 0.138 177.476 177.300 0.063 0.000 1.246 260 P CA 0.318 63.459 63.100 0.067 0.000 0.795 260 P CB 1.109 32.842 31.700 0.056 0.000 1.006 261 G N -0.101 108.727 108.800 0.048 0.000 2.525 261 G HA2 0.163 4.122 3.960 -0.001 0.000 0.685 261 G HA3 0.163 4.122 3.960 -0.001 0.000 0.685 261 G C -1.422 173.498 174.900 0.033 0.000 1.290 261 G CA -0.319 44.807 45.100 0.044 0.000 0.915 261 G HN 0.894 nan 8.290 nan 0.000 0.548 262 E N -1.401 118.813 120.200 0.023 0.000 2.390 262 E HA 0.706 5.055 4.350 -0.001 0.000 0.277 262 E C -0.242 176.352 176.600 -0.011 0.000 0.939 262 E CA -1.093 55.301 56.400 -0.009 0.000 0.769 262 E CB 2.313 31.979 29.700 -0.057 0.000 1.251 262 E HN 1.505 nan 8.360 nan 0.000 0.450 263 I N -1.431 119.122 120.570 -0.027 0.000 2.693 263 I HA 0.541 4.710 4.170 -0.001 0.000 0.303 263 I C -0.607 175.458 176.117 -0.087 0.000 1.025 263 I CA -1.098 60.206 61.300 0.007 0.000 1.086 263 I CB 2.070 40.106 38.000 0.059 0.000 1.268 263 I HN 0.487 nan 8.210 nan 0.000 0.440 264 H N 5.423 124.518 119.070 0.042 0.000 2.488 264 H HA 0.560 5.116 4.556 -0.001 0.000 0.322 264 H C -0.523 174.823 175.328 0.029 0.000 1.078 264 H CA -0.366 55.697 56.048 0.026 0.000 1.260 264 H CB 2.154 31.922 29.762 0.010 0.000 1.425 264 H HN 0.650 nan 8.280 nan 0.000 0.471 265 I N -0.247 120.393 120.570 0.117 0.000 2.693 265 I HA 0.538 4.708 4.170 -0.001 0.000 0.303 265 I C -0.868 175.282 176.117 0.055 0.000 1.025 265 I CA -0.989 60.371 61.300 0.101 0.000 1.086 265 I CB 2.160 40.243 38.000 0.139 0.000 1.268 265 I HN 0.279 nan 8.210 nan 0.000 0.440 266 K N 4.631 125.070 120.400 0.064 0.000 2.664 266 K HA 0.409 4.728 4.320 -0.001 0.000 0.234 266 K C -1.286 175.355 176.600 0.068 0.000 0.980 266 K CA -0.607 55.706 56.287 0.043 0.000 0.996 266 K CB 1.591 34.100 32.500 0.015 0.000 1.190 266 K HN 0.556 nan 8.250 nan 0.000 0.479 267 E N 0.861 121.143 120.200 0.137 0.000 2.281 267 E HA 0.555 4.905 4.350 -0.001 0.000 0.262 267 E C -0.584 176.000 176.600 -0.026 0.000 0.933 267 E CA -0.868 55.594 56.400 0.103 0.000 0.809 267 E CB 2.295 32.117 29.700 0.205 0.000 1.242 267 E HN 0.291 nan 8.360 nan 0.000 0.418 268 S N -1.119 114.393 115.700 -0.313 0.000 2.570 268 S HA 0.859 5.329 4.470 -0.001 0.000 0.270 268 S C -0.652 173.239 174.600 -1.182 0.000 1.149 268 S CA -0.484 57.232 58.200 -0.806 0.000 0.837 268 S CB 2.270 65.211 63.200 -0.430 0.000 1.124 268 S HN 0.692 nan 8.310 nan 0.000 0.465 269 G N 0.932 108.649 108.800 -1.805 0.000 2.550 269 G HA2 0.604 4.563 3.960 -0.001 0.000 0.293 269 G HA3 0.604 4.563 3.960 -0.001 0.000 0.293 269 G C -2.229 172.198 174.900 -0.789 0.000 1.402 269 G CA -0.554 43.936 45.100 -1.017 0.000 0.784 269 G HN 0.537 nan 8.290 nan 0.000 0.482 270 K N 0.409 120.708 120.400 -0.168 0.000 2.345 270 K HA 0.424 4.744 4.320 -0.001 0.000 0.255 270 K C 0.107 176.831 176.600 0.207 0.000 0.934 270 K CA -0.774 55.529 56.287 0.026 0.000 0.801 270 K CB 2.098 34.590 32.500 -0.014 0.000 1.137 270 K HN 0.688 nan 8.250 nan 0.000 0.424 271 R N 0.000 120.662 120.500 0.269 0.000 2.786 271 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 271 R CA 0.000 56.203 56.100 0.172 0.000 0.921 271 R CB 0.000 30.385 30.300 0.141 0.000 0.687 271 R HN 0.000 nan 8.270 nan 0.000 0.535