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_B 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 0.000 176.611 176.600 0.019 0.000 1.382 2 E CA 0.000 56.410 56.400 0.017 0.000 0.976 2 E CB 0.000 29.714 29.700 0.023 0.000 0.812 3 T N 0.549 115.122 114.554 0.031 0.000 2.788 3 T HA 0.664 5.010 4.350 -0.006 0.000 0.280 3 T C 0.365 175.119 174.700 0.089 0.000 0.984 3 T CA -0.749 61.373 62.100 0.036 0.000 0.972 3 T CB 0.484 69.383 68.868 0.050 0.000 1.039 3 T HN 0.323 nan 8.240 nan 0.000 0.530 4 L N 0.750 122.063 121.223 0.151 0.000 2.334 4 L HA 0.453 4.789 4.340 -0.006 0.000 0.275 4 L C 0.413 177.469 176.870 0.311 0.000 1.036 4 L CA -0.822 54.169 54.840 0.252 0.000 0.807 4 L CB 1.754 44.028 42.059 0.358 0.000 1.231 4 L HN 0.774 nan 8.230 nan 0.000 0.438 5 T N 1.814 116.501 114.554 0.221 0.000 2.767 5 T HA 0.394 4.740 4.350 -0.006 0.000 0.288 5 T C -0.146 174.659 174.700 0.176 0.000 0.963 5 T CA -0.463 61.748 62.100 0.186 0.000 1.019 5 T CB 1.329 70.285 68.868 0.147 0.000 0.923 5 T HN 0.167 nan 8.240 nan 0.000 0.468 6 V N 6.055 126.043 119.914 0.124 0.000 2.407 6 V HA 0.226 4.342 4.120 -0.006 0.000 0.278 6 V C 0.854 177.111 176.094 0.272 0.000 1.037 6 V CA -1.023 61.330 62.300 0.087 0.000 0.900 6 V CB 0.227 31.991 31.823 -0.099 0.000 0.983 6 V HN 0.905 nan 8.190 nan 0.000 0.459 7 H N 3.397 122.553 119.070 0.144 0.000 2.671 7 H HA 0.571 5.123 4.556 -0.007 0.000 0.372 7 H C 0.140 175.336 175.328 -0.220 0.000 1.227 7 H CA -0.288 55.778 56.048 0.029 0.000 1.426 7 H CB 0.824 30.561 29.762 -0.041 0.000 1.480 7 H HN 0.665 nan 8.280 nan 0.000 0.611 8 A N 2.478 124.984 122.820 -0.523 0.000 2.388 8 A HA 0.331 4.647 4.320 -0.006 0.000 0.257 8 A C -2.257 174.896 177.584 -0.719 0.000 1.095 8 A CA -1.586 49.682 52.037 -1.280 0.000 0.791 8 A CB -0.441 18.073 19.000 -0.809 0.000 1.029 8 A HN 0.587 nan 8.150 nan 0.000 0.489 9 P HA 0.161 nan 4.420 nan 0.000 0.264 9 P C -0.333 176.878 177.300 -0.148 0.000 1.183 9 P CA 0.481 63.405 63.100 -0.293 0.000 0.763 9 P CB 0.604 32.261 31.700 -0.071 0.000 0.807 10 S N 1.867 117.523 115.700 -0.074 0.000 2.552 10 S HA 0.478 4.944 4.470 -0.006 0.000 0.272 10 S C -2.633 171.939 174.600 -0.046 0.000 1.150 10 S CA -1.399 56.755 58.200 -0.076 0.000 0.849 10 S CB 1.593 64.753 63.200 -0.067 0.000 1.113 10 S HN 0.036 nan 8.310 nan 0.000 0.458 11 P HA -0.076 nan 4.420 nan 0.000 0.219 11 P C 1.431 178.713 177.300 -0.031 0.000 1.146 11 P CA 1.639 64.713 63.100 -0.043 0.000 0.808 11 P CB -0.073 31.595 31.700 -0.054 0.000 0.779 12 S N -2.408 113.271 115.700 -0.035 0.000 2.528 12 S HA -0.010 4.456 4.470 -0.006 0.000 0.219 12 S C 1.557 176.138 174.600 -0.031 0.000 0.985 12 S CA 1.180 59.360 58.200 -0.033 0.000 0.914 12 S CB -1.333 61.843 63.200 -0.040 0.000 0.776 12 S HN 0.258 nan 8.310 nan 0.000 0.526 13 T N -1.889 112.656 114.554 -0.015 0.000 2.955 13 T HA 0.262 4.608 4.350 -0.006 0.000 0.251 13 T C 0.437 175.174 174.700 0.061 0.000 1.002 13 T CA -0.496 61.604 62.100 0.001 0.000 0.970 13 T CB -0.509 68.369 68.868 0.016 0.000 1.091 13 T HN 0.141 nan 8.240 nan 0.000 0.495 14 N N 2.245 120.972 118.700 0.044 0.000 2.353 14 N HA 0.182 4.918 4.740 -0.006 0.000 0.248 14 N C -0.079 175.454 175.510 0.039 0.000 1.240 14 N CA 0.096 53.174 53.050 0.047 0.000 0.862 14 N CB 0.341 38.848 38.487 0.035 0.000 1.086 14 N HN 0.432 nan 8.380 nan 0.000 0.453 15 L N 3.393 124.638 121.223 0.038 0.000 2.452 15 L HA 0.144 4.480 4.340 -0.006 0.000 0.267 15 L C -0.875 176.018 176.870 0.039 0.000 1.188 15 L CA -1.394 53.456 54.840 0.017 0.000 0.821 15 L CB 0.198 42.242 42.059 -0.026 0.000 1.102 15 L HN 0.375 nan 8.230 nan 0.000 0.470 16 P HA -0.104 nan 4.420 nan 0.000 0.221 16 P C -0.128 177.220 177.300 0.079 0.000 1.145 16 P CA 0.871 63.995 63.100 0.040 0.000 0.795 16 P CB 0.209 31.923 31.700 0.023 0.000 0.775 17 S N -3.512 112.228 115.700 0.066 0.000 2.596 17 S HA 0.322 4.789 4.470 -0.006 0.000 0.270 17 S C -1.016 173.555 174.600 -0.048 0.000 1.155 17 S CA -1.053 57.206 58.200 0.098 0.000 0.827 17 S CB 0.246 63.481 63.200 0.058 0.000 1.130 17 S HN -0.047 nan 8.310 nan 0.000 0.467 18 Y N 2.094 122.139 120.300 -0.425 0.000 2.969 18 Y HA 0.260 4.806 4.550 -0.007 0.000 0.339 18 Y C 1.669 177.208 175.900 -0.601 0.000 1.272 18 Y CA 2.078 59.772 58.100 -0.677 0.000 1.577 18 Y CB -0.271 37.652 38.460 -0.896 0.000 1.234 18 Y HN 1.687 nan 8.280 nan 0.000 0.590 19 G N 4.911 112.993 108.800 -1.197 0.000 2.296 19 G HA2 -0.447 3.509 3.960 -0.006 0.000 0.282 19 G HA3 -0.447 3.509 3.960 -0.006 0.000 0.282 19 G C 0.527 174.962 174.900 -0.774 0.000 1.014 19 G CA 0.725 44.859 45.100 -1.610 0.000 0.812 19 G HN 1.260 nan 8.290 nan 0.000 0.508 20 N N -1.733 116.707 118.700 -0.433 0.000 2.710 20 N HA -0.090 4.646 4.740 -0.006 0.000 0.249 20 N C 1.804 177.228 175.510 -0.142 0.000 1.059 20 N CA 2.539 55.459 53.050 -0.216 0.000 0.720 20 N CB -1.141 37.245 38.487 -0.169 0.000 0.983 20 N HN 2.101 nan 8.380 nan 0.000 0.544 21 G N -2.043 106.667 108.800 -0.151 0.000 2.216 21 G HA2 -0.313 3.643 3.960 -0.006 0.000 0.269 21 G HA3 -0.313 3.643 3.960 -0.006 0.000 0.269 21 G C 1.102 175.988 174.900 -0.023 0.000 0.981 21 G CA 1.313 46.374 45.100 -0.064 0.000 0.658 21 G HN 1.221 nan 8.290 nan 0.000 0.539 22 A N -0.851 121.947 122.820 -0.037 0.000 2.021 22 A HA 0.622 4.938 4.320 -0.006 0.000 0.216 22 A C 0.825 178.568 177.584 0.265 0.000 1.163 22 A CA 1.550 53.660 52.037 0.122 0.000 0.676 22 A CB -0.065 19.062 19.000 0.211 0.000 0.818 22 A HN 1.518 nan 8.150 nan 0.000 0.453 23 F N -2.564 117.444 119.950 0.098 0.000 2.692 23 F HA 0.743 5.267 4.527 -0.006 0.000 0.320 23 F C -0.403 175.529 175.800 0.221 0.000 1.123 23 F CA -0.673 57.412 58.000 0.141 0.000 0.961 23 F CB 1.100 40.189 39.000 0.150 0.000 1.383 23 F HN -0.010 nan 8.300 nan 0.000 0.483 24 S N 0.736 116.683 115.700 0.412 0.000 2.618 24 S HA 0.675 5.141 4.470 -0.006 0.000 0.277 24 S C -1.788 173.017 174.600 0.341 0.000 1.138 24 S CA -0.865 57.542 58.200 0.345 0.000 0.844 24 S CB 1.776 65.078 63.200 0.171 0.000 1.127 24 S HN 1.050 nan 8.310 nan 0.000 0.474 25 L N 2.300 123.522 121.223 -0.002 0.000 2.312 25 L HA 0.708 5.044 4.340 -0.006 0.000 0.287 25 L C -0.189 176.780 176.870 0.166 0.000 1.091 25 L CA 0.770 55.620 54.840 0.016 0.000 0.846 25 L CB 0.060 41.911 42.059 -0.348 0.000 1.219 25 L HN 0.861 nan 8.230 nan 0.000 0.439 26 S N 2.966 118.730 115.700 0.107 0.000 2.618 26 S HA 0.857 5.323 4.470 -0.006 0.000 0.277 26 S C -0.520 173.672 174.600 -0.680 0.000 1.138 26 S CA -0.340 57.859 58.200 -0.003 0.000 0.844 26 S CB 1.481 64.719 63.200 0.064 0.000 1.127 26 S HN 0.889 nan 8.310 nan 0.000 0.474 27 A N 3.544 125.876 122.820 -0.814 0.000 2.561 27 A HA 0.405 4.721 4.320 -0.006 0.000 0.234 27 A C -2.202 175.071 177.584 -0.518 0.000 1.055 27 A CA -0.476 50.939 52.037 -1.036 0.000 0.756 27 A CB -0.754 18.034 19.000 -0.353 0.000 0.986 27 A HN 0.594 nan 8.150 nan 0.000 0.505 28 P HA -0.023 nan 4.420 nan 0.000 0.265 28 P C -0.251 177.007 177.300 -0.070 0.000 1.187 28 P CA 0.316 63.307 63.100 -0.181 0.000 0.766 28 P CB 0.150 31.766 31.700 -0.140 0.000 0.820 29 H N 2.710 121.735 119.070 -0.076 0.000 3.187 29 H HA 0.094 4.646 4.556 -0.007 0.000 0.286 29 H C -0.914 174.394 175.328 -0.033 0.000 0.944 29 H CA 0.211 56.235 56.048 -0.040 0.000 1.429 29 H CB -0.362 29.387 29.762 -0.022 0.000 1.483 29 H HN 0.014 nan 8.280 nan 0.000 0.555 30 V N 9.272 129.003 119.914 -0.304 0.000 2.311 30 V HA 0.257 4.373 4.120 -0.006 0.000 0.275 30 V C -1.972 173.905 176.094 -0.362 0.000 1.022 30 V CA -1.794 60.292 62.300 -0.358 0.000 0.830 30 V CB 0.962 32.698 31.823 -0.145 0.000 1.012 30 V HN 0.848 nan 8.190 nan 0.000 0.452 31 P HA 0.249 nan 4.420 nan 0.000 0.267 31 P C 0.989 178.260 177.300 -0.049 0.000 1.205 31 P CA 0.842 63.857 63.100 -0.141 0.000 0.765 31 P CB 0.753 32.398 31.700 -0.090 0.000 0.828 32 G N 2.366 111.175 108.800 0.014 0.000 2.162 32 G HA2 -0.284 3.672 3.960 -0.006 0.000 0.260 32 G HA3 -0.284 3.672 3.960 -0.006 0.000 0.260 32 G C 0.930 175.831 174.900 0.001 0.000 0.976 32 G CA 0.335 45.441 45.100 0.009 0.000 0.655 32 G HN 0.733 nan 8.290 nan 0.000 0.533 33 A N -0.582 122.236 122.820 -0.003 0.000 2.095 33 A HA 0.630 4.946 4.320 -0.006 0.000 0.212 33 A C 2.318 179.910 177.584 0.013 0.000 1.162 33 A CA 1.851 53.887 52.037 -0.001 0.000 0.753 33 A CB -0.227 18.765 19.000 -0.014 0.000 0.840 33 A HN 2.625 nan 8.150 nan 0.000 0.468 34 G N -0.608 108.208 108.800 0.026 0.000 2.615 34 G HA2 -0.045 3.912 3.960 -0.006 0.000 0.218 34 G HA3 -0.045 3.912 3.960 -0.006 0.000 0.218 34 G C -2.693 172.227 174.900 0.034 0.000 1.339 34 G CA -0.478 44.639 45.100 0.029 0.000 0.884 34 G HN 0.366 nan 8.290 nan 0.000 0.559 35 P HA 0.433 nan 4.420 nan 0.000 0.265 35 P C 0.102 177.421 177.300 0.031 0.000 1.193 35 P CA -0.498 62.621 63.100 0.032 0.000 0.765 35 P CB 0.552 32.267 31.700 0.025 0.000 0.823 36 L N 4.254 125.500 121.223 0.037 0.000 2.416 36 L HA 0.218 4.554 4.340 -0.006 0.000 0.272 36 L C -0.710 176.180 176.870 0.034 0.000 1.161 36 L CA 0.494 55.356 54.840 0.036 0.000 0.845 36 L CB -0.425 41.660 42.059 0.044 0.000 1.119 36 L HN 0.239 nan 8.230 nan 0.000 0.464 37 L N 5.004 126.245 121.223 0.030 0.000 2.333 37 L HA 0.384 4.720 4.340 -0.006 0.000 0.263 37 L C 0.999 177.881 176.870 0.020 0.000 1.014 37 L CA -0.852 54.000 54.840 0.020 0.000 0.820 37 L CB 1.659 43.723 42.059 0.009 0.000 1.352 37 L HN 0.421 nan 8.230 nan 0.000 0.421 38 V N 1.289 121.199 119.914 -0.006 0.000 2.324 38 V HA -0.315 3.801 4.120 -0.006 0.000 0.250 38 V C 2.236 178.303 176.094 -0.045 0.000 1.060 38 V CA 2.576 64.847 62.300 -0.047 0.000 1.042 38 V CB -0.119 31.650 31.823 -0.090 0.000 0.650 38 V HN 1.028 nan 8.190 nan 0.000 0.450 39 Q N -0.293 119.486 119.800 -0.035 0.000 2.124 39 Q HA -0.146 4.190 4.340 -0.006 0.000 0.202 39 Q C 1.941 177.991 176.000 0.084 0.000 0.977 39 Q CA 2.628 58.424 55.803 -0.012 0.000 0.850 39 Q CB -0.586 28.132 28.738 -0.034 0.000 0.901 39 Q HN 0.540 nan 8.270 nan 0.000 0.429 40 V N -0.601 119.359 119.914 0.077 0.000 2.295 40 V HA -0.217 3.899 4.120 -0.006 0.000 0.246 40 V C 2.250 178.460 176.094 0.193 0.000 1.049 40 V CA 1.662 64.030 62.300 0.113 0.000 1.024 40 V CB -0.554 31.311 31.823 0.071 0.000 0.648 40 V HN 0.274 nan 8.190 nan 0.000 0.447 41 V N -1.202 118.829 119.914 0.194 0.000 2.453 41 V HA -0.256 3.861 4.120 -0.006 0.000 0.247 41 V C 2.172 178.540 176.094 0.458 0.000 1.048 41 V CA 2.009 64.523 62.300 0.357 0.000 1.049 41 V CB -0.814 31.207 31.823 0.331 0.000 0.672 41 V HN 0.621 nan 8.190 nan 0.000 0.457 42 Y N 1.428 121.738 120.300 0.017 0.000 2.114 42 Y HA -0.295 4.251 4.550 -0.007 0.000 0.282 42 Y C 2.758 178.762 175.900 0.173 0.000 1.165 42 Y CA 2.161 60.233 58.100 -0.046 0.000 1.148 42 Y CB -0.159 38.178 38.460 -0.205 0.000 0.972 42 Y HN 0.226 nan 8.280 nan 0.000 0.504 43 S N -0.032 115.860 115.700 0.320 0.000 2.368 43 S HA -0.169 4.297 4.470 -0.006 0.000 0.224 43 S C 1.708 176.432 174.600 0.206 0.000 1.029 43 S CA 1.044 59.381 58.200 0.228 0.000 0.988 43 S CB -0.813 62.510 63.200 0.206 0.000 0.838 43 S HN 0.579 nan 8.310 nan 0.000 0.462 44 F N 1.984 122.005 119.950 0.119 0.000 2.091 44 F HA -0.165 4.359 4.527 -0.006 0.000 0.299 44 F C 1.667 177.457 175.800 -0.017 0.000 1.103 44 F CA 1.312 59.339 58.000 0.044 0.000 1.228 44 F CB -0.663 38.359 39.000 0.038 0.000 0.984 44 F HN 0.157 nan 8.300 nan 0.000 0.477 45 F N 0.007 119.879 119.950 -0.131 0.000 2.333 45 F HA -0.178 4.345 4.527 -0.007 0.000 0.300 45 F C 2.423 178.059 175.800 -0.273 0.000 1.083 45 F CA 1.354 59.177 58.000 -0.294 0.000 1.395 45 F CB -0.531 38.403 39.000 -0.110 0.000 1.056 45 F HN 0.065 nan 8.300 nan 0.000 0.529 46 Q N 0.552 120.322 119.800 -0.050 0.000 2.389 46 Q HA -0.004 4.332 4.340 -0.006 0.000 0.204 46 Q C 0.907 176.864 176.000 -0.071 0.000 0.944 46 Q CA 0.212 55.979 55.803 -0.060 0.000 0.908 46 Q CB -0.001 28.717 28.738 -0.032 0.000 1.002 46 Q HN 0.288 nan 8.270 nan 0.000 0.493 47 S N -1.317 114.302 115.700 -0.135 0.000 2.654 47 S HA 0.407 4.873 4.470 -0.006 0.000 0.283 47 S C -1.987 172.503 174.600 -0.184 0.000 1.180 47 S CA -1.408 56.724 58.200 -0.114 0.000 1.021 47 S CB 1.335 64.493 63.200 -0.069 0.000 1.018 47 S HN -0.089 nan 8.310 nan 0.000 0.532 48 P HA -0.070 nan 4.420 nan 0.000 0.219 48 P C 1.030 178.250 177.300 -0.134 0.000 1.146 48 P CA 1.071 64.116 63.100 -0.091 0.000 0.808 48 P CB -0.186 31.495 31.700 -0.032 0.000 0.779 49 N N -0.126 118.492 118.700 -0.136 0.000 2.258 49 N HA -0.198 4.538 4.740 -0.006 0.000 0.187 49 N C 1.565 176.962 175.510 -0.188 0.000 1.012 49 N CA 1.786 54.794 53.050 -0.070 0.000 0.870 49 N CB -0.446 38.099 38.487 0.097 0.000 0.977 49 N HN 0.292 nan 8.380 nan 0.000 0.434 50 M N -0.299 118.911 119.600 -0.650 0.000 2.175 50 M HA 0.013 4.489 4.480 -0.006 0.000 0.264 50 M C 2.404 178.560 176.300 -0.240 0.000 1.063 50 M CA 1.258 56.056 55.300 -0.837 0.000 1.119 50 M CB -1.050 30.746 32.600 -1.340 0.000 1.377 50 M HN 0.058 nan 8.290 nan 0.000 0.415 51 C N 0.223 119.433 119.300 -0.150 0.000 2.462 51 C HA -0.031 4.425 4.460 -0.006 0.000 0.278 51 C C 2.640 177.574 174.990 -0.093 0.000 1.253 51 C CA 0.931 59.903 59.018 -0.077 0.000 1.713 51 C CB -1.321 26.385 27.740 -0.056 0.000 2.049 51 C HN 0.755 nan 8.230 nan 0.000 0.477 52 L N 1.443 122.628 121.223 -0.063 0.000 2.021 52 L HA -0.203 4.133 4.340 -0.006 0.000 0.215 52 L C 2.578 179.451 176.870 0.005 0.000 1.074 52 L CA 2.689 57.510 54.840 -0.030 0.000 0.760 52 L CB -1.181 40.872 42.059 -0.010 0.000 0.889 52 L HN 0.506 nan 8.230 nan 0.000 0.433 53 Q N -0.572 119.262 119.800 0.058 0.000 2.061 53 Q HA -0.177 4.159 4.340 -0.006 0.000 0.204 53 Q C 2.138 178.209 176.000 0.118 0.000 0.984 53 Q CA 2.356 58.234 55.803 0.124 0.000 0.846 53 Q CB -0.521 28.388 28.738 0.285 0.000 0.902 53 Q HN 0.588 nan 8.270 nan 0.000 0.421 54 A N 0.014 122.905 122.820 0.119 0.000 1.902 54 A HA -0.128 4.188 4.320 -0.006 0.000 0.217 54 A C 2.135 179.744 177.584 0.042 0.000 1.181 54 A CA 1.495 53.638 52.037 0.176 0.000 0.623 54 A CB -0.737 18.328 19.000 0.108 0.000 0.818 54 A HN 0.458 nan 8.150 nan 0.000 0.443 55 L N -0.976 120.214 121.223 -0.056 0.000 2.027 55 L HA -0.138 4.198 4.340 -0.006 0.000 0.206 55 L C 2.822 179.675 176.870 -0.027 0.000 1.074 55 L CA 1.731 56.531 54.840 -0.068 0.000 0.745 55 L CB -0.986 41.015 42.059 -0.097 0.000 0.898 55 L HN 0.333 nan 8.230 nan 0.000 0.433 56 T N -0.863 113.681 114.554 -0.017 0.000 2.699 56 T HA -0.297 4.050 4.350 -0.006 0.000 0.268 56 T C 1.877 176.557 174.700 -0.034 0.000 1.036 56 T CA 1.484 63.574 62.100 -0.017 0.000 1.147 56 T CB -0.246 68.618 68.868 -0.006 0.000 0.862 56 T HN 0.356 nan 8.240 nan 0.000 0.446 57 Q N -0.006 119.769 119.800 -0.041 0.000 2.170 57 Q HA 0.026 4.363 4.340 -0.006 0.000 0.203 57 Q C 2.352 178.253 176.000 -0.166 0.000 0.976 57 Q CA 0.944 56.643 55.803 -0.174 0.000 0.858 57 Q CB -0.257 28.375 28.738 -0.176 0.000 0.907 57 Q HN 0.493 nan 8.270 nan 0.000 0.433 58 L N 0.172 121.374 121.223 -0.034 0.000 2.072 58 L HA -0.164 4.173 4.340 -0.006 0.000 0.205 58 L C 2.133 179.053 176.870 0.083 0.000 1.079 58 L CA 1.123 55.984 54.840 0.035 0.000 0.752 58 L CB -0.315 41.764 42.059 0.033 0.000 0.906 58 L HN 0.266 nan 8.230 nan 0.000 0.436 59 E N 0.105 120.330 120.200 0.042 0.000 2.058 59 E HA -0.241 4.105 4.350 -0.006 0.000 0.194 59 E C 1.741 178.358 176.600 0.028 0.000 0.997 59 E CA 1.417 57.842 56.400 0.041 0.000 0.801 59 E CB -0.055 29.650 29.700 0.008 0.000 0.746 59 E HN 0.446 nan 8.360 nan 0.000 0.450 60 D N 0.059 120.454 120.400 -0.010 0.000 2.104 60 D HA -0.186 4.450 4.640 -0.006 0.000 0.194 60 D C 1.742 178.034 176.300 -0.013 0.000 0.994 60 D CA 1.024 55.002 54.000 -0.037 0.000 0.830 60 D CB -0.420 40.332 40.800 -0.080 0.000 0.959 60 D HN 0.207 nan 8.370 nan 0.000 0.452 61 Y N 1.036 121.293 120.300 -0.071 0.000 2.181 61 Y HA -0.154 4.393 4.550 -0.006 0.000 0.288 61 Y C 2.295 178.281 175.900 0.143 0.000 1.146 61 Y CA 1.239 59.373 58.100 0.057 0.000 1.164 61 Y CB -0.131 38.334 38.460 0.009 0.000 0.982 61 Y HN -0.072 nan 8.280 nan 0.000 0.515 62 I N -0.373 120.338 120.570 0.235 0.000 2.286 62 I HA -0.270 3.896 4.170 -0.006 0.000 0.245 62 I C 2.445 178.603 176.117 0.068 0.000 1.104 62 I CA 1.206 62.625 61.300 0.198 0.000 1.397 62 I CB -0.396 37.728 38.000 0.206 0.000 1.072 62 I HN 0.097 nan 8.210 nan 0.000 0.417 63 K N 1.410 121.818 120.400 0.014 0.000 2.000 63 K HA -0.298 4.018 4.320 -0.006 0.000 0.218 63 K C 2.252 178.792 176.600 -0.099 0.000 1.053 63 K CA 2.052 58.314 56.287 -0.040 0.000 0.946 63 K CB -0.126 32.344 32.500 -0.051 0.000 0.723 63 K HN 0.066 nan 8.250 nan 0.000 0.446 64 K N -0.765 119.525 120.400 -0.184 0.000 2.057 64 K HA -0.182 4.134 4.320 -0.006 0.000 0.207 64 K C 1.546 177.872 176.600 -0.456 0.000 1.049 64 K CA 2.013 58.077 56.287 -0.372 0.000 0.931 64 K CB 0.005 32.178 32.500 -0.545 0.000 0.714 64 K HN 0.365 nan 8.250 nan 0.000 0.440 65 H N -1.968 116.956 119.070 -0.243 0.000 2.740 65 H HA 0.287 4.839 4.556 -0.006 0.000 0.265 65 H C -0.100 175.201 175.328 -0.045 0.000 0.978 65 H CA 0.309 56.239 56.048 -0.195 0.000 1.198 65 H CB 1.545 31.077 29.762 -0.382 0.000 1.467 65 H HN 0.401 nan 8.280 nan 0.000 0.511 66 G N 0.273 109.127 108.800 0.090 0.000 3.067 66 G HA2 0.029 3.986 3.960 -0.006 0.000 0.686 66 G HA3 0.029 3.986 3.960 -0.006 0.000 0.686 66 G C 0.640 175.638 174.900 0.164 0.000 1.119 66 G CA -0.296 44.865 45.100 0.101 0.000 0.790 66 G HN 0.387 nan 8.290 nan 0.000 0.605 67 A N 1.351 124.260 122.820 0.147 0.000 2.015 67 A HA 0.263 4.579 4.320 -0.006 0.000 0.219 67 A C 2.594 180.329 177.584 0.252 0.000 1.163 67 A CA 2.680 54.849 52.037 0.221 0.000 0.646 67 A CB -0.374 18.694 19.000 0.112 0.000 0.806 67 A HN 2.254 nan 8.150 nan 0.000 0.448 68 S N -0.221 115.582 115.700 0.172 0.000 2.503 68 S HA -0.000 4.466 4.470 -0.006 0.000 0.217 68 S C 0.764 175.451 174.600 0.145 0.000 0.999 68 S CA 0.179 58.474 58.200 0.158 0.000 0.914 68 S CB -0.686 62.581 63.200 0.111 0.000 0.782 68 S HN 0.507 nan 8.310 nan 0.000 0.520 69 N N 3.955 122.743 118.700 0.147 0.000 2.301 69 N HA 0.062 4.798 4.740 -0.006 0.000 0.267 69 N C -1.853 173.743 175.510 0.143 0.000 1.304 69 N CA -1.205 51.929 53.050 0.140 0.000 0.851 69 N CB 0.581 39.168 38.487 0.166 0.000 1.070 69 N HN 0.003 nan 8.380 nan 0.000 0.483 70 P HA -0.169 nan 4.420 nan 0.000 0.217 70 P C 1.408 178.770 177.300 0.103 0.000 1.148 70 P CA 0.644 63.805 63.100 0.101 0.000 0.828 70 P CB 0.152 31.891 31.700 0.066 0.000 0.783 71 L N -0.872 120.410 121.223 0.098 0.000 2.093 71 L HA -0.102 4.234 4.340 -0.006 0.000 0.208 71 L C 1.960 178.869 176.870 0.064 0.000 1.085 71 L CA 2.151 57.036 54.840 0.074 0.000 0.755 71 L CB -1.648 40.459 42.059 0.079 0.000 0.904 71 L HN -0.047 nan 8.230 nan 0.000 0.435 72 T N -0.048 114.610 114.554 0.173 0.000 2.652 72 T HA -0.207 4.139 4.350 -0.006 0.000 0.267 72 T C 1.973 176.715 174.700 0.069 0.000 1.039 72 T CA 1.967 64.190 62.100 0.206 0.000 1.153 72 T CB -0.464 68.612 68.868 0.347 0.000 0.863 72 T HN 0.312 nan 8.240 nan 0.000 0.428 73 L N 0.684 121.961 121.223 0.090 0.000 2.079 73 L HA -0.175 4.161 4.340 -0.006 0.000 0.210 73 L C 2.889 179.759 176.870 0.000 0.000 1.081 73 L CA 1.430 56.285 54.840 0.025 0.000 0.752 73 L CB -0.636 41.495 42.059 0.119 0.000 0.896 73 L HN 0.305 nan 8.230 nan 0.000 0.433 74 Q N -0.259 119.592 119.800 0.086 0.000 2.167 74 Q HA -0.128 4.208 4.340 -0.006 0.000 0.202 74 Q C 2.335 178.306 176.000 -0.049 0.000 0.970 74 Q CA 1.225 57.084 55.803 0.094 0.000 0.855 74 Q CB 0.024 28.824 28.738 0.102 0.000 0.911 74 Q HN 0.535 nan 8.270 nan 0.000 0.438 75 I N 0.015 120.509 120.570 -0.126 0.000 2.353 75 I HA -0.237 3.929 4.170 -0.006 0.000 0.248 75 I C 1.958 177.968 176.117 -0.179 0.000 1.119 75 I CA 0.785 61.947 61.300 -0.230 0.000 1.417 75 I CB -0.022 37.720 38.000 -0.431 0.000 1.078 75 I HN 0.211 nan 8.210 nan 0.000 0.421 76 I N -0.236 120.249 120.570 -0.140 0.000 2.113 76 I HA -0.346 3.820 4.170 -0.006 0.000 0.238 76 I C 2.794 178.892 176.117 -0.031 0.000 1.070 76 I CA 1.541 62.772 61.300 -0.116 0.000 1.332 76 I CB -0.388 37.480 38.000 -0.221 0.000 1.044 76 I HN 0.181 nan 8.210 nan 0.000 0.402 77 S N 0.108 115.773 115.700 -0.058 0.000 2.368 77 S HA -0.258 4.208 4.470 -0.006 0.000 0.226 77 S C 2.062 176.662 174.600 0.001 0.000 1.044 77 S CA 2.574 60.757 58.200 -0.029 0.000 1.062 77 S CB -0.455 62.473 63.200 -0.453 0.000 0.931 77 S HN 0.463 nan 8.310 nan 0.000 0.440 78 T N 2.107 116.650 114.554 -0.018 0.000 2.674 78 T HA -0.050 4.296 4.350 -0.006 0.000 0.265 78 T C 1.747 176.557 174.700 0.183 0.000 1.039 78 T CA 1.628 63.768 62.100 0.066 0.000 1.150 78 T CB -0.711 68.174 68.868 0.029 0.000 0.864 78 T HN 0.437 nan 8.240 nan 0.000 0.427 79 N N 1.131 119.859 118.700 0.046 0.000 2.084 79 N HA 0.039 4.776 4.740 -0.006 0.000 0.190 79 N C 1.816 177.539 175.510 0.356 0.000 1.030 79 N CA 0.877 53.982 53.050 0.092 0.000 0.849 79 N CB -0.516 37.836 38.487 -0.224 0.000 1.012 79 N HN 0.367 nan 8.380 nan 0.000 0.423 80 I N 0.258 120.968 120.570 0.232 0.000 2.335 80 I HA -0.188 3.978 4.170 -0.006 0.000 0.251 80 I C 2.311 178.590 176.117 0.269 0.000 1.129 80 I CA 1.138 62.593 61.300 0.258 0.000 1.402 80 I CB -0.708 37.436 38.000 0.241 0.000 1.069 80 I HN 0.188 nan 8.210 nan 0.000 0.424 81 G N 0.220 109.143 108.800 0.204 0.000 2.469 81 G HA2 -0.296 3.660 3.960 -0.006 0.000 0.219 81 G HA3 -0.296 3.660 3.960 -0.006 0.000 0.219 81 G C 1.537 176.353 174.900 -0.141 0.000 1.150 81 G CA 0.817 45.918 45.100 0.002 0.000 0.763 81 G HN 0.329 nan 8.290 nan 0.000 0.561 82 Y N -0.386 119.882 120.300 -0.053 0.000 2.128 82 Y HA -0.085 4.462 4.550 -0.005 0.000 0.284 82 Y C 2.617 178.354 175.900 -0.273 0.000 1.154 82 Y CA 1.271 59.243 58.100 -0.213 0.000 1.149 82 Y CB -0.326 38.060 38.460 -0.123 0.000 0.976 82 Y HN 0.190 nan 8.280 nan 0.000 0.505 83 F N -1.092 118.908 119.950 0.084 0.000 2.069 83 F HA -0.314 4.209 4.527 -0.007 0.000 0.298 83 F C 2.602 178.339 175.800 -0.105 0.000 1.113 83 F CA 1.395 59.425 58.000 0.050 0.000 1.214 83 F CB -1.027 38.022 39.000 0.082 0.000 0.978 83 F HN 0.073 nan 8.300 nan 0.000 0.474 84 C N -0.197 119.069 119.300 -0.057 0.000 2.385 84 C HA -0.280 4.176 4.460 -0.006 0.000 0.275 84 C C 2.569 177.347 174.990 -0.353 0.000 1.207 84 C CA 1.687 60.550 59.018 -0.259 0.000 1.760 84 C CB -1.590 25.825 27.740 -0.543 0.000 2.051 84 C HN 0.565 nan 8.230 nan 0.000 0.467 85 N N 0.690 119.071 118.700 -0.531 0.000 2.142 85 N HA -0.048 4.688 4.740 -0.006 0.000 0.186 85 N C 1.736 177.128 175.510 -0.197 0.000 1.023 85 N CA 1.596 54.451 53.050 -0.325 0.000 0.852 85 N CB -0.286 37.979 38.487 -0.369 0.000 0.998 85 N HN 0.427 nan 8.380 nan 0.000 0.424 86 A N -0.136 122.533 122.820 -0.251 0.000 1.933 86 A HA -0.162 4.154 4.320 -0.006 0.000 0.218 86 A C 1.996 179.539 177.584 -0.068 0.000 1.175 86 A CA 2.000 53.932 52.037 -0.176 0.000 0.628 86 A CB -0.911 17.986 19.000 -0.171 0.000 0.814 86 A HN 0.506 nan 8.150 nan 0.000 0.444 87 D N -1.270 119.103 120.400 -0.046 0.000 2.123 87 D HA -0.136 4.500 4.640 -0.006 0.000 0.200 87 D C 2.156 178.471 176.300 0.025 0.000 0.976 87 D CA 1.131 55.135 54.000 0.008 0.000 0.831 87 D CB -0.065 40.750 40.800 0.025 0.000 0.974 87 D HN 0.414 nan 8.370 nan 0.000 0.469 88 R N 0.250 120.764 120.500 0.025 0.000 2.096 88 R HA -0.215 4.121 4.340 -0.006 0.000 0.240 88 R C 1.837 178.169 176.300 0.053 0.000 1.139 88 R CA 1.906 58.036 56.100 0.050 0.000 0.952 88 R CB -0.281 30.069 30.300 0.082 0.000 0.854 88 R HN 0.162 nan 8.270 nan 0.000 0.436 89 N N -0.042 118.693 118.700 0.059 0.000 2.149 89 N HA -0.133 4.603 4.740 -0.006 0.000 0.188 89 N C 1.693 177.303 175.510 0.166 0.000 1.019 89 N CA 1.279 54.412 53.050 0.139 0.000 0.857 89 N CB -0.037 38.500 38.487 0.084 0.000 0.997 89 N HN 0.208 nan 8.380 nan 0.000 0.426 90 L N -0.603 120.674 121.223 0.089 0.000 2.072 90 L HA -0.090 4.246 4.340 -0.006 0.000 0.205 90 L C 1.965 178.877 176.870 0.071 0.000 1.079 90 L CA 0.595 55.486 54.840 0.086 0.000 0.752 90 L CB -0.291 41.803 42.059 0.058 0.000 0.906 90 L HN 0.067 nan 8.230 nan 0.000 0.436 91 V N 0.090 120.033 119.914 0.047 0.000 2.343 91 V HA -0.273 3.843 4.120 -0.006 0.000 0.247 91 V C 2.291 178.373 176.094 -0.019 0.000 1.051 91 V CA 1.570 63.885 62.300 0.025 0.000 1.036 91 V CB -0.327 31.510 31.823 0.024 0.000 0.654 91 V HN 0.358 nan 8.190 nan 0.000 0.451 92 L N -0.975 120.209 121.223 -0.065 0.000 2.179 92 L HA 0.002 4.338 4.340 -0.006 0.000 0.208 92 L C 0.909 177.516 176.870 -0.438 0.000 1.096 92 L CA 0.954 55.644 54.840 -0.251 0.000 0.779 92 L CB -0.284 41.578 42.059 -0.329 0.000 0.922 92 L HN 0.449 nan 8.230 nan 0.000 0.443 93 H N -0.319 118.769 119.070 0.029 0.000 2.348 93 H HA 0.295 4.849 4.556 -0.003 0.000 0.232 93 H C -2.326 173.026 175.328 0.040 0.000 1.419 93 H CA -2.086 53.983 56.048 0.035 0.000 1.416 93 H CB 0.223 30.007 29.762 0.038 0.000 1.510 93 H HN 0.001 nan 8.280 nan 0.000 0.507 94 P HA 0.068 nan 4.420 nan 0.000 0.265 94 P C 1.228 178.587 177.300 0.099 0.000 1.193 94 P CA 0.983 64.137 63.100 0.089 0.000 0.765 94 P CB 0.843 32.581 31.700 0.063 0.000 0.823 95 G N 2.177 111.033 108.800 0.093 0.000 2.195 95 G HA2 -0.215 3.742 3.960 -0.006 0.000 0.224 95 G HA3 -0.215 3.742 3.960 -0.006 0.000 0.224 95 G C 0.206 175.165 174.900 0.099 0.000 0.990 95 G CA 0.119 45.273 45.100 0.090 0.000 0.639 95 G HN 0.703 nan 8.290 nan 0.000 0.514 96 I N 0.810 121.444 120.570 0.107 0.000 2.945 96 I HA 0.723 4.889 4.170 -0.006 0.000 0.292 96 I C 0.936 177.110 176.117 0.095 0.000 1.093 96 I CA -0.172 61.193 61.300 0.107 0.000 1.336 96 I CB 1.102 39.160 38.000 0.096 0.000 1.435 96 I HN 0.383 nan 8.210 nan 0.000 0.593 97 S N 3.094 118.859 115.700 0.108 0.000 2.608 97 S HA 0.209 4.675 4.470 -0.006 0.000 0.261 97 S C 0.928 175.529 174.600 0.002 0.000 1.314 97 S CA -0.583 57.638 58.200 0.036 0.000 0.992 97 S CB 1.531 64.707 63.200 -0.040 0.000 0.935 97 S HN 0.572 nan 8.310 nan 0.000 0.564 98 V N 0.819 120.706 119.914 -0.045 0.000 2.548 98 V HA -0.090 4.026 4.120 -0.006 0.000 0.249 98 V C 1.957 178.008 176.094 -0.071 0.000 1.055 98 V CA 1.675 63.960 62.300 -0.025 0.000 1.065 98 V CB -1.435 30.386 31.823 -0.003 0.000 0.681 98 V HN 0.926 nan 8.190 nan 0.000 0.462 99 Y N 1.476 121.627 120.300 -0.249 0.000 2.181 99 Y HA -0.239 4.307 4.550 -0.006 0.000 0.288 99 Y C 2.390 178.179 175.900 -0.184 0.000 1.146 99 Y CA 2.044 59.949 58.100 -0.325 0.000 1.164 99 Y CB -0.063 38.186 38.460 -0.351 0.000 0.982 99 Y HN 0.316 nan 8.280 nan 0.000 0.515 100 D N -0.233 120.237 120.400 0.115 0.000 2.149 100 D HA -0.098 4.538 4.640 -0.006 0.000 0.201 100 D C 2.222 178.504 176.300 -0.031 0.000 0.972 100 D CA 1.264 55.372 54.000 0.179 0.000 0.835 100 D CB -0.468 40.533 40.800 0.335 0.000 0.966 100 D HN 0.458 nan 8.370 nan 0.000 0.476 101 A N 0.019 122.810 122.820 -0.049 0.000 2.015 101 A HA -0.180 4.136 4.320 -0.006 0.000 0.219 101 A C 2.029 179.503 177.584 -0.183 0.000 1.163 101 A CA 0.905 52.901 52.037 -0.070 0.000 0.646 101 A CB -0.722 18.268 19.000 -0.017 0.000 0.806 101 A HN 0.338 nan 8.150 nan 0.000 0.448 102 Y N -1.340 118.680 120.300 -0.467 0.000 2.448 102 Y HA -0.029 4.517 4.550 -0.006 0.000 0.289 102 Y C 2.312 177.713 175.900 -0.831 0.000 1.114 102 Y CA 1.617 59.322 58.100 -0.658 0.000 1.235 102 Y CB 0.177 38.154 38.460 -0.806 0.000 1.045 102 Y HN 0.450 nan 8.280 nan 0.000 0.554 103 H N -2.311 116.349 119.070 -0.684 0.000 2.681 103 H HA 0.152 4.704 4.556 -0.006 0.000 0.268 103 H C 0.190 175.039 175.328 -0.799 0.000 0.967 103 H CA 0.639 56.110 56.048 -0.963 0.000 1.233 103 H CB 0.274 29.022 29.762 -1.690 0.000 1.445 103 H HN 0.285 nan 8.280 nan 0.000 0.494 104 F N 0.711 120.641 119.950 -0.035 0.000 2.698 104 F HA 0.466 4.988 4.527 -0.008 0.000 0.304 104 F C 1.109 176.869 175.800 -0.067 0.000 1.108 104 F CA -1.020 56.962 58.000 -0.030 0.000 1.263 104 F CB -0.221 38.783 39.000 0.008 0.000 1.013 104 F HN -0.088 nan 8.300 nan 0.000 0.532 105 A N 0.526 123.339 122.820 -0.012 0.000 2.555 105 A HA 0.039 4.355 4.320 -0.006 0.000 0.233 105 A C 1.694 179.273 177.584 -0.008 0.000 1.060 105 A CA 0.048 52.064 52.037 -0.035 0.000 0.759 105 A CB 0.370 19.309 19.000 -0.103 0.000 0.995 105 A HN 0.344 nan 8.150 nan 0.000 0.506 106 K N 1.137 121.539 120.400 0.003 0.000 2.155 106 K HA 0.137 4.453 4.320 -0.006 0.000 0.203 106 K C 0.860 177.456 176.600 -0.006 0.000 1.052 106 K CA 1.276 57.568 56.287 0.008 0.000 0.948 106 K CB -0.072 32.443 32.500 0.024 0.000 0.728 106 K HN 0.832 nan 8.250 nan 0.000 0.448 107 A N 0.478 123.289 122.820 -0.014 0.000 2.328 107 A HA 0.623 4.939 4.320 -0.006 0.000 0.284 107 A C -0.408 177.134 177.584 -0.070 0.000 1.160 107 A CA -0.351 51.667 52.037 -0.031 0.000 0.818 107 A CB 0.552 19.544 19.000 -0.014 0.000 1.087 107 A HN 0.309 nan 8.150 nan 0.000 0.504 108 A N 4.842 127.615 122.820 -0.078 0.000 2.409 108 A HA 0.556 4.872 4.320 -0.006 0.000 0.267 108 A C -1.142 176.323 177.584 -0.199 0.000 1.127 108 A CA -1.306 50.656 52.037 -0.124 0.000 0.795 108 A CB -0.022 18.927 19.000 -0.084 0.000 1.061 108 A HN 0.643 nan 8.150 nan 0.000 0.502 109 P HA -0.176 nan 4.420 nan 0.000 0.221 109 P C 1.364 178.307 177.300 -0.594 0.000 1.145 109 P CA 1.855 64.555 63.100 -0.667 0.000 0.795 109 P CB 0.012 30.913 31.700 -1.332 0.000 0.775 110 S N -1.306 114.175 115.700 -0.365 0.000 2.489 110 S HA -0.042 4.425 4.470 -0.006 0.000 0.228 110 S C 1.672 176.229 174.600 -0.072 0.000 0.995 110 S CA 0.438 58.555 58.200 -0.138 0.000 0.934 110 S CB -0.657 62.530 63.200 -0.022 0.000 0.771 110 S HN 0.053 nan 8.310 nan 0.000 0.522 111 Q N 0.194 119.943 119.800 -0.085 0.000 2.280 111 Q HA 0.274 4.611 4.340 -0.006 0.000 0.201 111 Q C -0.636 175.337 176.000 -0.044 0.000 0.890 111 Q CA -0.215 55.553 55.803 -0.057 0.000 0.947 111 Q CB -0.407 28.294 28.738 -0.062 0.000 1.081 111 Q HN 0.767 nan 8.270 nan 0.000 0.502 112 Y N 1.949 122.160 120.300 -0.150 0.000 2.632 112 Y HA -0.013 4.533 4.550 -0.007 0.000 0.329 112 Y C -0.335 175.507 175.900 -0.097 0.000 1.174 112 Y CA -0.033 57.991 58.100 -0.126 0.000 1.469 112 Y CB 0.439 38.816 38.460 -0.139 0.000 1.242 112 Y HN -0.090 nan 8.280 nan 0.000 0.540 113 D N 5.467 125.444 120.400 -0.705 0.000 2.460 113 D HA 0.063 4.699 4.640 -0.006 0.000 0.232 113 D C 0.331 176.223 176.300 -0.679 0.000 1.079 113 D CA -0.359 53.335 54.000 -0.510 0.000 0.864 113 D CB 0.271 40.875 40.800 -0.328 0.000 1.048 113 D HN 0.625 nan 8.370 nan 0.000 0.523 114 Y N 4.315 124.322 120.300 -0.489 0.000 2.081 114 Y HA -0.265 4.284 4.550 -0.002 0.000 0.280 114 Y C 1.927 177.728 175.900 -0.166 0.000 1.163 114 Y CA 1.587 59.554 58.100 -0.223 0.000 1.135 114 Y CB 0.194 38.599 38.460 -0.092 0.000 0.970 114 Y HN 0.356 nan 8.280 nan 0.000 0.498 115 R N -0.052 120.410 120.500 -0.064 0.000 2.103 115 R HA -0.172 4.164 4.340 -0.006 0.000 0.242 115 R C 2.458 178.642 176.300 -0.193 0.000 1.142 115 R CA 1.747 57.797 56.100 -0.084 0.000 0.960 115 R CB -1.474 28.807 30.300 -0.032 0.000 0.858 115 R HN 0.556 nan 8.270 nan 0.000 0.439 116 S N -1.441 114.123 115.700 -0.227 0.000 2.517 116 S HA 0.139 4.605 4.470 -0.006 0.000 0.214 116 S C 1.738 176.187 174.600 -0.252 0.000 0.991 116 S CA -0.018 58.056 58.200 -0.209 0.000 0.906 116 S CB 0.312 63.410 63.200 -0.170 0.000 0.789 116 S HN 0.173 nan 8.310 nan 0.000 0.513 117 M N 2.119 121.500 119.600 -0.365 0.000 2.304 117 M HA 0.234 4.710 4.480 -0.006 0.000 0.281 117 M C 0.160 176.327 176.300 -0.221 0.000 1.014 117 M CA -0.221 54.886 55.300 -0.323 0.000 1.054 117 M CB 0.227 32.507 32.600 -0.532 0.000 1.551 117 M HN 0.397 nan 8.290 nan 0.000 0.548 118 N N 2.055 120.535 118.700 -0.367 0.000 2.454 118 N HA 0.079 4.815 4.740 -0.006 0.000 0.260 118 N C -0.910 174.501 175.510 -0.165 0.000 1.218 118 N CA 0.597 53.433 53.050 -0.357 0.000 0.904 118 N CB 0.980 38.766 38.487 -1.168 0.000 1.065 118 N HN 0.241 nan 8.380 nan 0.000 0.462 119 M N 1.675 121.278 119.600 0.005 0.000 2.528 119 M HA 0.188 4.664 4.480 -0.006 0.000 0.318 119 M C 1.111 177.368 176.300 -0.071 0.000 1.195 119 M CA -0.855 54.438 55.300 -0.011 0.000 1.000 119 M CB 1.614 34.241 32.600 0.044 0.000 1.615 119 M HN 0.448 nan 8.290 nan 0.000 0.469 120 K N 0.453 120.804 120.400 -0.081 0.000 2.314 120 K HA 0.116 4.432 4.320 -0.006 0.000 0.198 120 K C 0.063 176.648 176.600 -0.024 0.000 1.045 120 K CA 0.645 56.869 56.287 -0.105 0.000 0.988 120 K CB 0.208 32.662 32.500 -0.077 0.000 0.783 120 K HN 0.631 nan 8.250 nan 0.000 0.484 121 Q N 1.014 120.826 119.800 0.019 0.000 2.303 121 Q HA 0.335 4.671 4.340 -0.006 0.000 0.257 121 Q C -0.247 175.805 176.000 0.087 0.000 0.941 121 Q CA -0.129 55.707 55.803 0.056 0.000 0.931 121 Q CB 1.349 30.114 28.738 0.044 0.000 1.215 121 Q HN 0.087 nan 8.270 nan 0.000 0.437 122 M N 0.454 120.119 119.600 0.109 0.000 2.368 122 M HA 0.136 4.612 4.480 -0.006 0.000 0.311 122 M C 1.299 177.644 176.300 0.076 0.000 1.168 122 M CA -0.191 55.164 55.300 0.091 0.000 1.044 122 M CB 1.323 33.958 32.600 0.058 0.000 1.506 122 M HN 0.647 nan 8.290 nan 0.000 0.475 123 S N -0.504 115.228 115.700 0.054 0.000 2.458 123 S HA 0.190 4.656 4.470 -0.006 0.000 0.223 123 S C 1.381 176.032 174.600 0.084 0.000 1.019 123 S CA 0.530 58.769 58.200 0.065 0.000 0.937 123 S CB -0.032 63.201 63.200 0.055 0.000 0.788 123 S HN 1.153 nan 8.310 nan 0.000 0.511 124 G N 1.283 110.133 108.800 0.084 0.000 2.195 124 G HA2 -0.253 3.703 3.960 -0.006 0.000 0.246 124 G HA3 -0.253 3.703 3.960 -0.006 0.000 0.246 124 G C 0.158 175.131 174.900 0.121 0.000 0.984 124 G CA 0.184 45.372 45.100 0.146 0.000 0.633 124 G HN 0.594 nan 8.290 nan 0.000 0.525 125 N N 0.005 118.751 118.700 0.076 0.000 2.418 125 N HA 0.402 5.138 4.740 -0.006 0.000 0.283 125 N C 2.206 177.750 175.510 0.056 0.000 1.267 125 N CA 0.460 53.550 53.050 0.066 0.000 0.975 125 N CB 1.183 39.702 38.487 0.053 0.000 1.167 125 N HN 0.617 nan 8.380 nan 0.000 0.581 126 V N -1.591 118.349 119.914 0.043 0.000 3.078 126 V HA -0.087 4.029 4.120 -0.006 0.000 0.265 126 V C 1.741 177.886 176.094 0.086 0.000 1.122 126 V CA 2.012 64.334 62.300 0.037 0.000 1.141 126 V CB -1.576 30.237 31.823 -0.017 0.000 0.735 126 V HN 0.766 nan 8.190 nan 0.000 0.498 127 T N -3.692 110.934 114.554 0.120 0.000 3.088 127 T HA -0.037 4.309 4.350 -0.006 0.000 0.259 127 T C 1.624 176.416 174.700 0.152 0.000 1.122 127 T CA 1.135 63.403 62.100 0.280 0.000 1.095 127 T CB -0.458 68.532 68.868 0.204 0.000 0.930 127 T HN 0.501 nan 8.240 nan 0.000 0.508 128 T N 2.914 117.464 114.554 -0.007 0.000 2.777 128 T HA 0.005 4.351 4.350 -0.006 0.000 0.266 128 T C -0.635 173.902 174.700 -0.271 0.000 1.040 128 T CA 1.058 63.046 62.100 -0.188 0.000 1.141 128 T CB -1.246 67.400 68.868 -0.370 0.000 0.868 128 T HN 0.373 nan 8.240 nan 0.000 0.444 129 P HA 0.015 nan 4.420 nan 0.000 0.216 129 P C 1.371 178.601 177.300 -0.117 0.000 1.150 129 P CA 0.965 64.003 63.100 -0.103 0.000 0.837 129 P CB -0.169 31.518 31.700 -0.022 0.000 0.786 130 I N -1.634 118.837 120.570 -0.166 0.000 2.333 130 I HA -0.146 4.020 4.170 -0.006 0.000 0.246 130 I C 2.150 178.171 176.117 -0.160 0.000 1.106 130 I CA 0.948 62.110 61.300 -0.231 0.000 1.411 130 I CB -0.682 36.986 38.000 -0.553 0.000 1.082 130 I HN -0.197 nan 8.210 nan 0.000 0.420 131 V N 1.520 121.367 119.914 -0.111 0.000 2.287 131 V HA -0.335 3.781 4.120 -0.006 0.000 0.248 131 V C 2.821 178.687 176.094 -0.381 0.000 1.053 131 V CA 2.112 64.288 62.300 -0.205 0.000 1.027 131 V CB -1.196 30.541 31.823 -0.143 0.000 0.646 131 V HN 0.502 nan 8.190 nan 0.000 0.447 132 A N -0.154 122.500 122.820 -0.275 0.000 1.940 132 A HA -0.223 4.093 4.320 -0.006 0.000 0.219 132 A C 2.180 179.518 177.584 -0.409 0.000 1.176 132 A CA 2.195 54.060 52.037 -0.287 0.000 0.631 132 A CB -0.578 18.286 19.000 -0.227 0.000 0.814 132 A HN 0.488 nan 8.150 nan 0.000 0.446 133 L N -0.495 120.607 121.223 -0.202 0.000 2.141 133 L HA -0.002 4.334 4.340 -0.006 0.000 0.209 133 L C 2.591 179.320 176.870 -0.236 0.000 1.094 133 L CA 1.971 56.763 54.840 -0.080 0.000 0.763 133 L CB -0.624 41.407 42.059 -0.047 0.000 0.908 133 L HN 0.324 nan 8.230 nan 0.000 0.437 134 A N -1.243 121.367 122.820 -0.349 0.000 1.930 134 A HA -0.235 4.081 4.320 -0.006 0.000 0.217 134 A C 2.088 179.451 177.584 -0.368 0.000 1.175 134 A CA 1.803 53.554 52.037 -0.476 0.000 0.627 134 A CB -1.061 17.879 19.000 -0.099 0.000 0.815 134 A HN 0.709 nan 8.150 nan 0.000 0.443 135 H N -3.314 115.661 119.070 -0.159 0.000 2.423 135 H HA -0.133 4.419 4.556 -0.006 0.000 0.297 135 H C 1.931 177.102 175.328 -0.262 0.000 1.075 135 H CA 1.514 57.414 56.048 -0.245 0.000 1.342 135 H CB -0.146 29.309 29.762 -0.510 0.000 1.395 135 H HN 0.702 nan 8.280 nan 0.000 0.530 136 Y N 1.395 121.659 120.300 -0.060 0.000 2.200 136 Y HA -0.188 4.358 4.550 -0.007 0.000 0.290 136 Y C 2.014 177.852 175.900 -0.104 0.000 1.137 136 Y CA 1.184 59.358 58.100 0.123 0.000 1.163 136 Y CB -0.295 38.347 38.460 0.304 0.000 0.988 136 Y HN 0.060 nan 8.280 nan 0.000 0.518 137 L N -1.538 119.444 121.223 -0.402 0.000 2.056 137 L HA -0.193 4.143 4.340 -0.006 0.000 0.207 137 L C 1.455 177.919 176.870 -0.677 0.000 1.078 137 L CA 1.075 55.420 54.840 -0.825 0.000 0.749 137 L CB -0.419 40.639 42.059 -1.669 0.000 0.901 137 L HN 0.404 nan 8.230 nan 0.000 0.433 138 W N -1.729 119.400 121.300 -0.286 0.000 2.534 138 W HA 0.353 5.009 4.660 -0.008 0.000 0.339 138 W C 1.736 178.188 176.519 -0.111 0.000 0.961 138 W CA 0.261 57.395 57.345 -0.351 0.000 1.545 138 W CB -0.582 28.371 29.460 -0.845 0.000 1.104 138 W HN 0.017 nan 8.180 nan 0.000 0.538 139 G N 0.961 109.827 108.800 0.110 0.000 2.777 139 G HA2 -0.165 3.791 3.960 -0.006 0.000 0.211 139 G HA3 -0.165 3.791 3.960 -0.006 0.000 0.211 139 G C 0.846 175.791 174.900 0.075 0.000 1.149 139 G CA 0.398 45.601 45.100 0.172 0.000 0.785 139 G HN 0.129 nan 8.290 nan 0.000 0.536 140 N N -0.462 118.268 118.700 0.050 0.000 2.721 140 N HA -0.199 4.537 4.740 -0.006 0.000 0.249 140 N C 1.430 176.969 175.510 0.048 0.000 1.072 140 N CA 1.631 54.707 53.050 0.044 0.000 0.710 140 N CB -1.398 37.125 38.487 0.059 0.000 0.993 140 N HN 1.143 nan 8.380 nan 0.000 0.547 141 G N -2.438 106.401 108.800 0.066 0.000 2.176 141 G HA2 -0.132 3.824 3.960 -0.006 0.000 0.253 141 G HA3 -0.132 3.824 3.960 -0.006 0.000 0.253 141 G C 0.391 175.354 174.900 0.105 0.000 0.979 141 G CA 0.860 46.037 45.100 0.129 0.000 0.641 141 G HN 1.480 nan 8.290 nan 0.000 0.530 142 A N 0.205 123.031 122.820 0.010 0.000 2.540 142 A HA 0.489 4.805 4.320 -0.006 0.000 0.239 142 A C 0.587 178.162 177.584 -0.015 0.000 1.061 142 A CA 0.860 52.883 52.037 -0.024 0.000 0.758 142 A CB 0.151 19.105 19.000 -0.077 0.000 0.991 142 A HN 0.651 nan 8.150 nan 0.000 0.502 143 E N 0.966 121.190 120.200 0.040 0.000 2.452 143 E HA 0.132 4.478 4.350 -0.006 0.000 0.261 143 E C 0.187 176.796 176.600 0.016 0.000 0.987 143 E CA 0.234 56.688 56.400 0.090 0.000 0.926 143 E CB 0.404 30.144 29.700 0.067 0.000 0.934 143 E HN 0.574 nan 8.360 nan 0.000 0.452 144 R N 1.396 121.957 120.500 0.102 0.000 2.923 144 R HA 0.548 4.885 4.340 -0.006 0.000 0.252 144 R C -0.640 175.738 176.300 0.130 0.000 1.130 144 R CA -0.823 55.303 56.100 0.044 0.000 1.043 144 R CB 1.662 31.969 30.300 0.012 0.000 1.205 144 R HN 0.645 nan 8.270 nan 0.000 0.495 145 S N -1.289 114.481 115.700 0.117 0.000 2.588 145 S HA 0.631 5.097 4.470 -0.006 0.000 0.275 145 S C -1.163 173.535 174.600 0.165 0.000 1.130 145 S CA -0.788 57.501 58.200 0.148 0.000 0.855 145 S CB 2.027 65.289 63.200 0.103 0.000 1.116 145 S HN 0.353 nan 8.310 nan 0.000 0.472 146 V N 1.785 121.813 119.914 0.191 0.000 2.841 146 V HA 0.536 4.652 4.120 -0.006 0.000 0.310 146 V C -1.051 175.135 176.094 0.154 0.000 1.090 146 V CA -0.861 61.552 62.300 0.188 0.000 0.930 146 V CB 1.951 33.946 31.823 0.288 0.000 1.014 146 V HN 1.075 nan 8.190 nan 0.000 0.425 147 N N 4.620 123.395 118.700 0.125 0.000 2.497 147 N HA 0.136 4.872 4.740 -0.006 0.000 0.271 147 N C 1.165 176.740 175.510 0.108 0.000 1.142 147 N CA 0.116 53.229 53.050 0.105 0.000 0.965 147 N CB 1.399 39.937 38.487 0.085 0.000 1.077 147 N HN 0.885 nan 8.380 nan 0.000 0.462 148 I N 3.428 124.056 120.570 0.096 0.000 2.381 148 I HA -0.318 3.848 4.170 -0.006 0.000 0.255 148 I C 1.698 177.865 176.117 0.084 0.000 1.140 148 I CA 1.374 62.725 61.300 0.084 0.000 1.404 148 I CB 0.063 38.105 38.000 0.069 0.000 1.075 148 I HN 0.668 nan 8.210 nan 0.000 0.433 149 A N -0.162 122.708 122.820 0.084 0.000 2.235 149 A HA -0.049 4.267 4.320 -0.006 0.000 0.208 149 A C 1.493 179.133 177.584 0.094 0.000 1.172 149 A CA 0.808 52.896 52.037 0.086 0.000 0.786 149 A CB -0.403 18.645 19.000 0.081 0.000 0.804 149 A HN 0.478 nan 8.150 nan 0.000 0.479 150 N N -0.271 118.491 118.700 0.103 0.000 2.205 150 N HA 0.119 4.855 4.740 -0.006 0.000 0.201 150 N C 1.059 176.648 175.510 0.131 0.000 1.128 150 N CA 0.511 53.629 53.050 0.113 0.000 0.867 150 N CB 0.310 38.865 38.487 0.113 0.000 0.996 150 N HN 0.774 nan 8.380 nan 0.000 0.503 151 I N -3.670 116.977 120.570 0.129 0.000 3.928 151 I HA 0.410 4.576 4.170 -0.006 0.000 0.335 151 I C 0.795 176.995 176.117 0.138 0.000 1.325 151 I CA -0.194 61.187 61.300 0.135 0.000 1.107 151 I CB -0.107 37.952 38.000 0.099 0.000 1.014 151 I HN -0.084 nan 8.210 nan 0.000 0.400 152 G N 2.652 111.540 108.800 0.148 0.000 2.273 152 G HA2 -0.252 3.704 3.960 -0.006 0.000 0.280 152 G HA3 -0.252 3.704 3.960 -0.006 0.000 0.280 152 G C 0.065 175.127 174.900 0.270 0.000 1.047 152 G CA 0.070 45.279 45.100 0.183 0.000 0.869 152 G HN 0.472 nan 8.290 nan 0.000 0.502 153 L N -0.421 120.940 121.223 0.230 0.000 2.499 153 L HA 0.203 4.539 4.340 -0.006 0.000 0.273 153 L C 0.821 177.801 176.870 0.183 0.000 1.195 153 L CA 0.743 55.748 54.840 0.275 0.000 0.882 153 L CB 0.457 42.595 42.059 0.132 0.000 1.133 153 L HN 0.201 nan 8.230 nan 0.000 0.483 154 K N 5.262 125.727 120.400 0.109 0.000 2.483 154 K HA 0.510 4.826 4.320 -0.006 0.000 0.256 154 K C -1.092 175.473 176.600 -0.057 0.000 0.961 154 K CA -0.677 55.530 56.287 -0.133 0.000 0.873 154 K CB 2.045 34.258 32.500 -0.479 0.000 1.107 154 K HN 0.333 nan 8.250 nan 0.000 0.432 155 I N 2.394 122.976 120.570 0.019 0.000 2.354 155 I HA 0.197 4.363 4.170 -0.006 0.000 0.292 155 I C 0.000 176.151 176.117 0.057 0.000 0.989 155 I CA -0.543 60.797 61.300 0.066 0.000 1.188 155 I CB 1.421 39.464 38.000 0.071 0.000 1.342 155 I HN 0.467 nan 8.210 nan 0.000 0.457 156 S N 8.565 124.299 115.700 0.056 0.000 2.422 156 S HA 0.334 4.800 4.470 -0.006 0.000 0.308 156 S C -1.721 172.859 174.600 -0.034 0.000 1.097 156 S CA -1.052 57.178 58.200 0.051 0.000 1.099 156 S CB 1.506 64.734 63.200 0.046 0.000 0.976 156 S HN 0.423 nan 8.310 nan 0.000 0.471 157 P HA -0.054 nan 4.420 nan 0.000 0.218 157 P C 1.414 178.513 177.300 -0.335 0.000 1.149 157 P CA 0.922 63.865 63.100 -0.262 0.000 0.817 157 P CB 0.047 31.617 31.700 -0.216 0.000 0.785 158 M N -0.817 118.652 119.600 -0.217 0.000 2.358 158 M HA -0.119 4.357 4.480 -0.006 0.000 0.264 158 M C 1.435 177.641 176.300 -0.157 0.000 1.064 158 M CA 1.565 56.740 55.300 -0.208 0.000 1.093 158 M CB -1.036 31.518 32.600 -0.077 0.000 1.401 158 M HN 0.045 nan 8.290 nan 0.000 0.440 159 K N -0.067 120.258 120.400 -0.125 0.000 2.426 159 K HA 0.224 4.540 4.320 -0.006 0.000 0.193 159 K C 0.350 176.868 176.600 -0.137 0.000 1.028 159 K CA 0.203 56.440 56.287 -0.083 0.000 1.047 159 K CB 0.388 32.887 32.500 -0.001 0.000 0.821 159 K HN 0.297 nan 8.250 nan 0.000 0.513 160 I N 2.422 122.828 120.570 -0.275 0.000 2.301 160 I HA 0.007 4.173 4.170 -0.006 0.000 0.292 160 I C 0.860 176.815 176.117 -0.271 0.000 1.046 160 I CA -0.508 60.572 61.300 -0.368 0.000 1.282 160 I CB 0.986 38.569 38.000 -0.694 0.000 1.409 160 I HN 0.029 nan 8.210 nan 0.000 0.484 161 N N 4.229 122.826 118.700 -0.172 0.000 2.049 161 N HA -0.285 4.451 4.740 -0.006 0.000 0.198 161 N C 1.614 177.025 175.510 -0.165 0.000 1.030 161 N CA 1.604 54.571 53.050 -0.139 0.000 0.870 161 N CB -0.143 38.292 38.487 -0.086 0.000 1.045 161 N HN 0.651 nan 8.380 nan 0.000 0.434 162 Q N 0.275 119.975 119.800 -0.167 0.000 2.124 162 Q HA -0.059 4.277 4.340 -0.006 0.000 0.202 162 Q C 2.039 177.909 176.000 -0.216 0.000 0.977 162 Q CA 0.997 56.704 55.803 -0.159 0.000 0.850 162 Q CB 0.019 28.684 28.738 -0.122 0.000 0.901 162 Q HN 0.422 nan 8.270 nan 0.000 0.429 163 I N 0.217 120.610 120.570 -0.296 0.000 2.333 163 I HA -0.203 3.963 4.170 -0.006 0.000 0.246 163 I C 2.524 178.407 176.117 -0.389 0.000 1.106 163 I CA 0.847 61.920 61.300 -0.377 0.000 1.411 163 I CB -0.296 37.387 38.000 -0.528 0.000 1.082 163 I HN 0.153 nan 8.210 nan 0.000 0.420 164 K N 1.152 121.345 120.400 -0.344 0.000 2.074 164 K HA -0.258 4.059 4.320 -0.006 0.000 0.209 164 K C 1.655 178.106 176.600 -0.249 0.000 1.048 164 K CA 2.096 58.204 56.287 -0.297 0.000 0.926 164 K CB -0.037 32.333 32.500 -0.216 0.000 0.713 164 K HN 0.203 nan 8.250 nan 0.000 0.444 165 D N 0.573 120.845 120.400 -0.214 0.000 2.084 165 D HA -0.140 4.496 4.640 -0.006 0.000 0.194 165 D C 1.952 178.126 176.300 -0.210 0.000 0.990 165 D CA 1.320 55.213 54.000 -0.179 0.000 0.826 165 D CB -0.207 40.502 40.800 -0.151 0.000 0.971 165 D HN 0.271 nan 8.370 nan 0.000 0.453 166 I N 0.709 121.129 120.570 -0.250 0.000 2.208 166 I HA -0.252 3.914 4.170 -0.006 0.000 0.245 166 I C 2.382 178.326 176.117 -0.288 0.000 1.097 166 I CA 0.808 61.921 61.300 -0.311 0.000 1.363 166 I CB -0.200 37.594 38.000 -0.342 0.000 1.051 166 I HN -0.016 nan 8.210 nan 0.000 0.413 167 I N 0.418 120.808 120.570 -0.300 0.000 2.179 167 I HA -0.262 3.904 4.170 -0.006 0.000 0.242 167 I C 2.440 178.449 176.117 -0.180 0.000 1.088 167 I CA 1.255 62.384 61.300 -0.285 0.000 1.357 167 I CB -0.414 37.284 38.000 -0.503 0.000 1.051 167 I HN 0.141 nan 8.210 nan 0.000 0.409 168 K N 0.769 121.066 120.400 -0.173 0.000 2.211 168 K HA -0.092 4.225 4.320 -0.006 0.000 0.203 168 K C 2.230 178.771 176.600 -0.098 0.000 1.050 168 K CA 1.614 57.832 56.287 -0.115 0.000 0.945 168 K CB -0.518 31.916 32.500 -0.109 0.000 0.732 168 K HN 0.445 nan 8.250 nan 0.000 0.451 169 S N -0.144 115.480 115.700 -0.127 0.000 2.442 169 S HA -0.055 4.411 4.470 -0.006 0.000 0.236 169 S C 1.532 176.079 174.600 -0.088 0.000 1.007 169 S CA 1.197 59.328 58.200 -0.115 0.000 0.965 169 S CB -0.340 62.766 63.200 -0.158 0.000 0.773 169 S HN 0.435 nan 8.310 nan 0.000 0.504 170 G N 0.522 109.275 108.800 -0.079 0.000 2.141 170 G HA2 -0.241 3.715 3.960 -0.006 0.000 0.242 170 G HA3 -0.241 3.715 3.960 -0.006 0.000 0.242 170 G C 0.195 175.081 174.900 -0.023 0.000 0.982 170 G CA 0.159 45.238 45.100 -0.035 0.000 0.662 170 G HN 1.561 nan 8.290 nan 0.000 0.527 171 V N -2.157 117.715 119.914 -0.071 0.000 3.319 171 V HA 0.801 4.918 4.120 -0.006 0.000 0.303 171 V C 0.657 176.826 176.094 0.126 0.000 1.094 171 V CA -0.531 61.753 62.300 -0.027 0.000 1.106 171 V CB 1.847 33.518 31.823 -0.254 0.000 1.099 171 V HN 0.757 nan 8.190 nan 0.000 0.476 172 V N 2.545 122.633 119.914 0.290 0.000 2.668 172 V HA 0.908 5.024 4.120 -0.006 0.000 0.304 172 V C 0.449 176.723 176.094 0.300 0.000 1.071 172 V CA 0.626 63.097 62.300 0.285 0.000 0.894 172 V CB 0.848 32.760 31.823 0.149 0.000 1.008 172 V HN 1.792 nan 8.190 nan 0.000 0.425 173 G N 3.949 112.851 108.800 0.169 0.000 2.270 173 G HA2 0.192 4.148 3.960 -0.006 0.000 0.268 173 G HA3 0.192 4.148 3.960 -0.006 0.000 0.268 173 G C -0.624 173.951 174.900 -0.542 0.000 1.312 173 G CA -0.122 44.845 45.100 -0.222 0.000 1.050 173 G HN 0.693 nan 8.290 nan 0.000 0.474 174 T N 0.825 114.863 114.554 -0.861 0.000 2.779 174 T HA 0.701 5.047 4.350 -0.006 0.000 0.280 174 T C -1.166 172.998 174.700 -0.892 0.000 0.987 174 T CA 0.008 61.745 62.100 -0.606 0.000 0.966 174 T CB 0.999 69.696 68.868 -0.285 0.000 0.933 174 T HN 0.540 nan 8.240 nan 0.000 0.442 175 F N 3.145 123.127 119.950 0.054 0.000 2.557 175 F HA 0.480 5.003 4.527 -0.007 0.000 0.316 175 F C -2.523 173.316 175.800 0.064 0.000 1.141 175 F CA -2.740 55.287 58.000 0.046 0.000 0.922 175 F CB 1.765 40.783 39.000 0.030 0.000 1.194 175 F HN 0.295 nan 8.300 nan 0.000 0.443 176 P HA 0.368 nan 4.420 nan 0.000 0.278 176 P C -0.977 176.421 177.300 0.163 0.000 1.238 176 P CA -0.388 62.805 63.100 0.156 0.000 0.794 176 P CB 1.565 33.329 31.700 0.107 0.000 0.955 177 V N 1.903 121.923 119.914 0.177 0.000 2.588 177 V HA 0.557 4.674 4.120 -0.006 0.000 0.304 177 V C -0.168 176.006 176.094 0.134 0.000 1.042 177 V CA -0.274 62.112 62.300 0.143 0.000 0.877 177 V CB 1.900 33.828 31.823 0.175 0.000 0.996 177 V HN 0.585 nan 8.190 nan 0.000 0.425 178 S N 2.777 118.530 115.700 0.089 0.000 2.673 178 S HA 0.654 5.120 4.470 -0.006 0.000 0.256 178 S C -0.737 173.910 174.600 0.079 0.000 1.141 178 S CA -0.232 58.026 58.200 0.097 0.000 1.109 178 S CB 1.078 64.331 63.200 0.088 0.000 1.101 178 S HN 0.997 nan 8.310 nan 0.000 0.471 179 T N 2.905 117.518 114.554 0.099 0.000 2.843 179 T HA 0.624 4.970 4.350 -0.006 0.000 0.302 179 T C -1.757 173.045 174.700 0.169 0.000 1.232 179 T CA -0.742 61.411 62.100 0.088 0.000 1.009 179 T CB 1.331 70.211 68.868 0.020 0.000 1.254 179 T HN 0.722 nan 8.240 nan 0.000 0.504 180 K N 2.014 122.475 120.400 0.103 0.000 2.208 180 K HA 0.831 5.147 4.320 -0.006 0.000 0.247 180 K C -1.051 175.644 176.600 0.159 0.000 0.953 180 K CA -0.813 55.493 56.287 0.032 0.000 0.837 180 K CB 1.437 33.697 32.500 -0.400 0.000 1.131 180 K HN 0.589 nan 8.250 nan 0.000 0.431 181 F N -2.310 117.576 119.950 -0.107 0.000 2.668 181 F HA 0.421 4.944 4.527 -0.006 0.000 0.309 181 F C -1.100 174.690 175.800 -0.017 0.000 1.117 181 F CA -1.184 56.778 58.000 -0.063 0.000 0.951 181 F CB 1.670 40.651 39.000 -0.033 0.000 1.323 181 F HN 0.356 nan 8.300 nan 0.000 0.451 182 T N 1.516 116.110 114.554 0.066 0.000 2.856 182 T HA 0.225 4.571 4.350 -0.006 0.000 0.292 182 T C -1.238 173.548 174.700 0.143 0.000 0.980 182 T CA -0.143 61.967 62.100 0.017 0.000 1.091 182 T CB 0.209 69.087 68.868 0.017 0.000 0.936 182 T HN 0.702 nan 8.240 nan 0.000 0.503 183 H N 1.365 120.408 119.070 -0.044 0.000 2.924 183 H HA 0.512 5.064 4.556 -0.006 0.000 0.333 183 H C -1.111 174.217 175.328 -0.001 0.000 0.979 183 H CA -0.735 55.339 56.048 0.042 0.000 1.326 183 H CB 1.106 30.878 29.762 0.017 0.000 1.600 183 H HN 0.721 nan 8.280 nan 0.000 0.520 184 A N 4.607 127.228 122.820 -0.331 0.000 2.923 184 A HA 0.130 4.446 4.320 -0.006 0.000 0.306 184 A C 1.656 179.003 177.584 -0.396 0.000 1.542 184 A CA 0.062 51.938 52.037 -0.268 0.000 1.225 184 A CB -0.632 18.273 19.000 -0.158 0.000 1.147 184 A HN 0.898 nan 8.150 nan 0.000 0.542 185 T N -0.103 114.225 114.554 -0.377 0.000 2.680 185 T HA -0.232 4.114 4.350 -0.006 0.000 0.268 185 T C 1.831 176.172 174.700 -0.597 0.000 1.033 185 T CA 2.052 63.859 62.100 -0.488 0.000 1.152 185 T CB -0.673 68.006 68.868 -0.316 0.000 0.859 185 T HN 0.750 nan 8.240 nan 0.000 0.452 186 G N 1.068 109.656 108.800 -0.352 0.000 2.535 186 G HA2 -0.107 3.849 3.960 -0.006 0.000 0.218 186 G HA3 -0.107 3.849 3.960 -0.006 0.000 0.218 186 G C 1.177 175.948 174.900 -0.216 0.000 1.122 186 G CA 0.731 45.674 45.100 -0.262 0.000 0.769 186 G HN 0.477 nan 8.290 nan 0.000 0.549 187 D N -0.663 119.615 120.400 -0.203 0.000 2.219 187 D HA -0.065 4.571 4.640 -0.006 0.000 0.205 187 D C 1.680 177.997 176.300 0.029 0.000 0.970 187 D CA 1.114 55.081 54.000 -0.055 0.000 0.851 187 D CB -0.024 40.791 40.800 0.025 0.000 0.943 187 D HN 0.736 nan 8.370 nan 0.000 0.488 188 Y N -3.339 116.940 120.300 -0.036 0.000 2.515 188 Y HA 0.363 4.908 4.550 -0.007 0.000 0.267 188 Y C -0.101 175.804 175.900 0.008 0.000 1.058 188 Y CA -0.813 57.284 58.100 -0.005 0.000 1.231 188 Y CB 0.162 38.630 38.460 0.012 0.000 1.350 188 Y HN -0.292 nan 8.280 nan 0.000 0.554 189 N N 1.505 119.921 118.700 -0.474 0.000 2.531 189 N HA 0.172 4.908 4.740 -0.006 0.000 0.268 189 N C 0.104 175.501 175.510 -0.188 0.000 1.023 189 N CA -0.159 52.723 53.050 -0.280 0.000 0.896 189 N CB 2.312 40.544 38.487 -0.424 0.000 1.233 189 N HN 0.209 nan 8.380 nan 0.000 0.512 190 V N 5.286 125.154 119.914 -0.077 0.000 2.719 190 V HA -0.044 4.073 4.120 -0.006 0.000 0.252 190 V C 1.755 177.836 176.094 -0.021 0.000 1.065 190 V CA 0.984 63.252 62.300 -0.054 0.000 1.086 190 V CB -0.298 31.507 31.823 -0.029 0.000 0.700 190 V HN 0.562 nan 8.190 nan 0.000 0.467 191 I N 0.507 121.084 120.570 0.013 0.000 2.086 191 I HA -0.153 4.013 4.170 -0.006 0.000 0.233 191 I C 2.592 178.810 176.117 0.169 0.000 1.060 191 I CA 2.307 63.663 61.300 0.094 0.000 1.326 191 I CB -1.971 36.092 38.000 0.106 0.000 1.067 191 I HN 0.268 nan 8.210 nan 0.000 0.398 192 T N 1.226 115.836 114.554 0.093 0.000 2.685 192 T HA -0.179 4.168 4.350 -0.006 0.000 0.268 192 T C 1.910 176.457 174.700 -0.256 0.000 1.034 192 T CA 1.644 63.691 62.100 -0.088 0.000 1.149 192 T CB -0.928 67.865 68.868 -0.123 0.000 0.860 192 T HN 0.589 nan 8.240 nan 0.000 0.449 193 G N 1.034 109.724 108.800 -0.184 0.000 2.475 193 G HA2 -0.094 3.862 3.960 -0.006 0.000 0.220 193 G HA3 -0.094 3.862 3.960 -0.006 0.000 0.220 193 G C 1.794 176.637 174.900 -0.096 0.000 1.125 193 G CA 0.964 45.955 45.100 -0.182 0.000 0.755 193 G HN 0.620 nan 8.290 nan 0.000 0.565 194 A N 0.320 123.141 122.820 0.002 0.000 1.933 194 A HA 0.039 4.355 4.320 -0.006 0.000 0.218 194 A C 2.157 179.837 177.584 0.161 0.000 1.175 194 A CA 1.829 53.903 52.037 0.060 0.000 0.628 194 A CB -0.473 18.581 19.000 0.091 0.000 0.814 194 A HN 0.834 nan 8.150 nan 0.000 0.444 195 Y N -4.277 116.081 120.300 0.098 0.000 2.581 195 Y HA 0.503 5.049 4.550 -0.007 0.000 0.271 195 Y C 1.609 177.617 175.900 0.180 0.000 1.100 195 Y CA -0.097 58.163 58.100 0.268 0.000 1.281 195 Y CB 0.091 38.778 38.460 0.379 0.000 1.237 195 Y HN 0.023 nan 8.280 nan 0.000 0.514 196 L N 0.280 121.206 121.223 -0.495 0.000 2.388 196 L HA 0.377 4.713 4.340 -0.006 0.000 0.209 196 L C 1.834 178.517 176.870 -0.311 0.000 1.061 196 L CA 0.753 55.323 54.840 -0.450 0.000 0.834 196 L CB -0.341 41.317 42.059 -0.667 0.000 1.029 196 L HN 0.600 nan 8.230 nan 0.000 0.473 197 G N 1.101 109.742 108.800 -0.265 0.000 2.622 197 G HA2 -0.315 3.641 3.960 -0.006 0.000 0.307 197 G HA3 -0.315 3.641 3.960 -0.006 0.000 0.307 197 G C 0.076 174.844 174.900 -0.221 0.000 1.226 197 G CA 0.058 45.036 45.100 -0.203 0.000 0.997 197 G HN 0.356 nan 8.290 nan 0.000 0.551 198 N N 2.023 120.621 118.700 -0.170 0.000 2.422 198 N HA 0.510 5.246 4.740 -0.006 0.000 0.264 198 N C 0.530 175.943 175.510 -0.162 0.000 1.063 198 N CA 0.559 53.526 53.050 -0.137 0.000 0.959 198 N CB 0.933 39.372 38.487 -0.080 0.000 1.087 198 N HN 0.821 nan 8.380 nan 0.000 0.483 199 I N -1.805 118.659 120.570 -0.178 0.000 3.023 199 I HA 0.603 4.770 4.170 -0.006 0.000 0.312 199 I C -0.383 175.723 176.117 -0.018 0.000 1.056 199 I CA -0.734 60.428 61.300 -0.231 0.000 1.033 199 I CB 2.101 39.818 38.000 -0.471 0.000 1.233 199 I HN 0.063 nan 8.210 nan 0.000 0.462 200 T N 4.557 119.196 114.554 0.142 0.000 2.797 200 T HA 0.652 4.998 4.350 -0.006 0.000 0.279 200 T C -0.334 174.346 174.700 -0.034 0.000 0.991 200 T CA -0.449 61.658 62.100 0.012 0.000 0.979 200 T CB 1.404 70.312 68.868 0.066 0.000 0.943 200 T HN 0.382 nan 8.240 nan 0.000 0.444 201 L N 2.439 123.435 121.223 -0.378 0.000 2.362 201 L HA 0.671 5.008 4.340 -0.006 0.000 0.271 201 L C -0.193 176.526 176.870 -0.251 0.000 1.002 201 L CA -1.246 53.356 54.840 -0.397 0.000 0.818 201 L CB 2.130 43.709 42.059 -0.801 0.000 1.298 201 L HN 0.404 nan 8.230 nan 0.000 0.420 202 K N 0.997 121.434 120.400 0.062 0.000 2.159 202 K HA 0.571 4.887 4.320 -0.006 0.000 0.266 202 K C -0.800 175.946 176.600 0.243 0.000 0.975 202 K CA -0.173 56.237 56.287 0.205 0.000 0.865 202 K CB 1.849 34.506 32.500 0.262 0.000 1.087 202 K HN 0.519 nan 8.250 nan 0.000 0.446 203 T N 2.936 117.684 114.554 0.323 0.000 2.886 203 T HA 0.478 4.824 4.350 -0.006 0.000 0.292 203 T C -1.679 173.165 174.700 0.239 0.000 1.012 203 T CA -0.668 61.611 62.100 0.298 0.000 0.982 203 T CB 0.695 69.783 68.868 0.367 0.000 1.018 203 T HN 0.688 nan 8.240 nan 0.000 0.451 204 E N 2.043 122.370 120.200 0.212 0.000 2.256 204 E HA 0.693 5.039 4.350 -0.006 0.000 0.268 204 E C 0.010 176.715 176.600 0.176 0.000 0.877 204 E CA -1.080 55.430 56.400 0.183 0.000 0.757 204 E CB 2.175 31.944 29.700 0.116 0.000 1.183 204 E HN 0.864 nan 8.360 nan 0.000 0.418 205 G N 1.144 110.070 108.800 0.210 0.000 2.474 205 G HA2 0.388 4.344 3.960 -0.006 0.000 0.234 205 G HA3 0.388 4.344 3.960 -0.006 0.000 0.234 205 G C -1.189 173.791 174.900 0.134 0.000 1.204 205 G CA -0.498 44.641 45.100 0.064 0.000 0.939 205 G HN 0.336 nan 8.290 nan 0.000 0.491 206 T N 0.624 115.199 114.554 0.035 0.000 2.881 206 T HA 0.564 4.910 4.350 -0.006 0.000 0.290 206 T C -1.341 173.501 174.700 0.237 0.000 1.000 206 T CA -0.219 61.950 62.100 0.115 0.000 0.978 206 T CB 1.784 70.667 68.868 0.025 0.000 0.997 206 T HN 0.629 nan 8.240 nan 0.000 0.443 207 L N 3.470 124.891 121.223 0.331 0.000 2.287 207 L HA 0.644 4.980 4.340 -0.006 0.000 0.287 207 L C -0.367 176.690 176.870 0.311 0.000 1.022 207 L CA 0.131 55.198 54.840 0.379 0.000 0.814 207 L CB 1.378 43.627 42.059 0.318 0.000 1.217 207 L HN 0.593 nan 8.230 nan 0.000 0.420 208 T N 6.794 121.514 114.554 0.277 0.000 2.770 208 T HA 0.606 4.952 4.350 -0.006 0.000 0.283 208 T C -0.194 174.669 174.700 0.271 0.000 0.988 208 T CA -0.103 62.118 62.100 0.203 0.000 0.957 208 T CB 0.424 69.361 68.868 0.115 0.000 0.930 208 T HN 0.408 nan 8.240 nan 0.000 0.443 209 I N 2.255 122.992 120.570 0.280 0.000 2.433 209 I HA 0.418 4.584 4.170 -0.006 0.000 0.292 209 I C 0.449 176.679 176.117 0.187 0.000 1.001 209 I CA -0.777 60.689 61.300 0.276 0.000 1.119 209 I CB 1.996 40.171 38.000 0.291 0.000 1.289 209 I HN 0.500 nan 8.210 nan 0.000 0.438 210 S N 2.972 118.762 115.700 0.150 0.000 2.707 210 S HA 0.417 4.884 4.470 -0.006 0.000 0.276 210 S C 1.207 175.863 174.600 0.093 0.000 1.179 210 S CA -0.318 57.941 58.200 0.098 0.000 0.992 210 S CB 1.714 64.955 63.200 0.068 0.000 1.030 210 S HN 0.779 nan 8.310 nan 0.000 0.554 211 A N 1.463 124.323 122.820 0.067 0.000 2.019 211 A HA -0.120 4.197 4.320 -0.006 0.000 0.219 211 A C 1.413 179.029 177.584 0.054 0.000 1.164 211 A CA 1.347 53.419 52.037 0.058 0.000 0.644 211 A CB -0.588 18.437 19.000 0.042 0.000 0.805 211 A HN 0.777 nan 8.150 nan 0.000 0.449 212 N N -1.497 117.235 118.700 0.052 0.000 2.236 212 N HA 0.250 4.986 4.740 -0.006 0.000 0.196 212 N C 0.998 176.545 175.510 0.062 0.000 1.114 212 N CA 0.968 54.046 53.050 0.046 0.000 0.859 212 N CB 0.229 38.735 38.487 0.032 0.000 0.982 212 N HN 0.675 nan 8.380 nan 0.000 0.493 213 G N -0.247 108.607 108.800 0.090 0.000 2.179 213 G HA2 -0.249 3.708 3.960 -0.006 0.000 0.220 213 G HA3 -0.249 3.708 3.960 -0.006 0.000 0.220 213 G C -0.317 174.696 174.900 0.188 0.000 0.990 213 G CA -0.053 45.127 45.100 0.134 0.000 0.646 213 G HN 0.308 nan 8.290 nan 0.000 0.517 214 S N 1.876 117.643 115.700 0.111 0.000 2.510 214 S HA 0.518 4.984 4.470 -0.006 0.000 0.279 214 S C 0.199 174.880 174.600 0.135 0.000 1.284 214 S CA 0.202 58.424 58.200 0.038 0.000 1.059 214 S CB 0.143 63.332 63.200 -0.018 0.000 0.901 214 S HN 0.633 nan 8.310 nan 0.000 0.491 215 W N 1.317 122.642 121.300 0.042 0.000 2.844 215 W HA 0.670 5.326 4.660 -0.007 0.000 0.340 215 W C -1.320 175.237 176.519 0.064 0.000 1.093 215 W CA -0.995 56.387 57.345 0.061 0.000 1.212 215 W CB 0.722 30.219 29.460 0.061 0.000 1.422 215 W HN 0.304 nan 8.180 nan 0.000 0.515 216 T N 2.629 117.389 114.554 0.344 0.000 2.881 216 T HA 0.309 4.655 4.350 -0.006 0.000 0.290 216 T C -1.841 173.118 174.700 0.432 0.000 1.000 216 T CA -0.343 61.905 62.100 0.247 0.000 0.978 216 T CB 1.789 70.697 68.868 0.067 0.000 0.997 216 T HN 0.332 nan 8.240 nan 0.000 0.443 217 Y N 3.685 124.183 120.300 0.331 0.000 2.331 217 Y HA 0.512 5.058 4.550 -0.006 0.000 0.338 217 Y C -0.443 175.546 175.900 0.148 0.000 0.992 217 Y CA -1.192 57.051 58.100 0.237 0.000 1.121 217 Y CB 0.816 39.421 38.460 0.241 0.000 1.184 217 Y HN 0.491 nan 8.280 nan 0.000 0.469 218 N N 4.057 122.492 118.700 -0.441 0.000 2.372 218 N HA 0.694 5.431 4.740 -0.006 0.000 0.291 218 N C -0.474 174.583 175.510 -0.756 0.000 1.024 218 N CA -0.181 52.621 53.050 -0.413 0.000 0.873 218 N CB 1.995 40.380 38.487 -0.170 0.000 1.206 218 N HN 0.962 nan 8.380 nan 0.000 0.486 219 G N -0.417 108.076 108.800 -0.512 0.000 2.489 219 G HA2 0.444 4.400 3.960 -0.006 0.000 0.305 219 G HA3 0.444 4.400 3.960 -0.006 0.000 0.305 219 G C -1.883 172.962 174.900 -0.092 0.000 1.311 219 G CA -0.294 44.592 45.100 -0.356 0.000 0.813 219 G HN 0.358 nan 8.290 nan 0.000 0.480 220 V N -0.556 119.337 119.914 -0.035 0.000 2.789 220 V HA 0.761 4.878 4.120 -0.006 0.000 0.311 220 V C -0.905 175.204 176.094 0.024 0.000 1.073 220 V CA -0.572 61.658 62.300 -0.117 0.000 0.921 220 V CB 1.929 33.627 31.823 -0.208 0.000 1.009 220 V HN 0.761 nan 8.190 nan 0.000 0.426 221 V N 7.117 127.040 119.914 0.013 0.000 2.588 221 V HA 0.712 4.828 4.120 -0.006 0.000 0.304 221 V C -0.237 175.882 176.094 0.042 0.000 1.042 221 V CA -0.712 61.641 62.300 0.089 0.000 0.877 221 V CB 2.065 33.967 31.823 0.131 0.000 0.996 221 V HN 0.928 nan 8.190 nan 0.000 0.425 222 R N 1.582 122.117 120.500 0.058 0.000 2.836 222 R HA 0.562 4.899 4.340 -0.006 0.000 0.269 222 R C -0.594 175.740 176.300 0.057 0.000 1.010 222 R CA -0.771 55.357 56.100 0.045 0.000 0.930 222 R CB 2.063 32.386 30.300 0.038 0.000 1.218 222 R HN 0.652 nan 8.270 nan 0.000 0.473 223 S N 0.495 116.238 115.700 0.072 0.000 2.549 223 S HA -0.047 4.419 4.470 -0.006 0.000 0.286 223 S C 0.415 175.084 174.600 0.115 0.000 1.314 223 S CA -0.022 58.250 58.200 0.120 0.000 1.062 223 S CB 0.272 63.577 63.200 0.176 0.000 0.865 223 S HN 0.600 nan 8.310 nan 0.000 0.498 224 Y N 3.744 124.052 120.300 0.013 0.000 2.262 224 Y HA 0.153 4.700 4.550 -0.006 0.000 0.295 224 Y C 0.633 176.514 175.900 -0.031 0.000 1.121 224 Y CA 0.733 58.828 58.100 -0.009 0.000 1.144 224 Y CB 0.116 38.561 38.460 -0.026 0.000 1.043 224 Y HN 0.550 nan 8.280 nan 0.000 0.528 225 D N 0.861 121.326 120.400 0.109 0.000 2.341 225 D HA -0.001 4.635 4.640 -0.006 0.000 0.245 225 D C 0.343 176.487 176.300 -0.259 0.000 1.106 225 D CA 0.167 54.075 54.000 -0.154 0.000 0.905 225 D CB 1.219 41.824 40.800 -0.326 0.000 1.202 225 D HN 0.285 nan 8.370 nan 0.000 0.426 226 D N 0.118 120.368 120.400 -0.249 0.000 2.183 226 D HA -0.038 4.599 4.640 -0.006 0.000 0.203 226 D C 0.478 176.655 176.300 -0.205 0.000 0.969 226 D CA 1.186 55.082 54.000 -0.174 0.000 0.842 226 D CB 0.398 41.124 40.800 -0.123 0.000 0.957 226 D HN 0.493 nan 8.370 nan 0.000 0.484 227 K N -1.421 118.753 120.400 -0.377 0.000 2.555 227 K HA 0.419 4.736 4.320 -0.006 0.000 0.279 227 K C -1.655 174.619 176.600 -0.544 0.000 0.986 227 K CA -0.882 55.232 56.287 -0.289 0.000 0.880 227 K CB 1.328 33.780 32.500 -0.079 0.000 1.474 227 K HN -0.231 nan 8.250 nan 0.000 0.433 228 Y N 0.334 120.661 120.300 0.044 0.000 2.406 228 Y HA 0.245 4.791 4.550 -0.007 0.000 0.340 228 Y C -0.797 175.116 175.900 0.022 0.000 0.975 228 Y CA -0.815 57.299 58.100 0.023 0.000 1.056 228 Y CB 1.933 40.402 38.460 0.015 0.000 1.210 228 Y HN 0.564 nan 8.280 nan 0.000 0.448 229 D N 2.390 122.863 120.400 0.122 0.000 2.389 229 D HA 0.056 4.693 4.640 -0.006 0.000 0.247 229 D C -0.958 175.358 176.300 0.025 0.000 1.128 229 D CA 0.250 54.275 54.000 0.041 0.000 0.884 229 D CB 0.716 41.514 40.800 -0.003 0.000 1.194 229 D HN 0.368 nan 8.370 nan 0.000 0.441 230 F N 3.206 123.012 119.950 -0.239 0.000 2.361 230 F HA 0.299 4.824 4.527 -0.005 0.000 0.364 230 F C -0.279 175.392 175.800 -0.215 0.000 1.117 230 F CA -0.497 57.347 58.000 -0.259 0.000 1.071 230 F CB 0.283 38.956 39.000 -0.544 0.000 1.188 230 F HN 0.362 nan 8.300 nan 0.000 0.464 231 N N 3.274 121.627 118.700 -0.579 0.000 3.116 231 N HA 0.428 5.164 4.740 -0.006 0.000 0.244 231 N C -0.214 174.761 175.510 -0.891 0.000 1.485 231 N CA -0.402 52.347 53.050 -0.500 0.000 0.884 231 N CB 0.717 39.072 38.487 -0.219 0.000 1.415 231 N HN 0.353 nan 8.380 nan 0.000 0.524 232 A N 0.015 122.504 122.820 -0.551 0.000 1.978 232 A HA -0.153 4.163 4.320 -0.006 0.000 0.220 232 A C 1.916 179.214 177.584 -0.476 0.000 1.170 232 A CA 2.543 54.295 52.037 -0.475 0.000 0.636 232 A CB -1.347 17.526 19.000 -0.211 0.000 0.810 232 A HN 0.920 nan 8.150 nan 0.000 0.448 233 S N -0.877 114.595 115.700 -0.380 0.000 2.470 233 S HA -0.083 4.383 4.470 -0.006 0.000 0.225 233 S C 1.674 176.103 174.600 -0.286 0.000 1.006 233 S CA 1.471 59.513 58.200 -0.263 0.000 0.934 233 S CB -0.862 62.235 63.200 -0.172 0.000 0.778 233 S HN 0.756 nan 8.310 nan 0.000 0.517 234 T N -1.421 112.884 114.554 -0.415 0.000 3.081 234 T HA 0.176 4.522 4.350 -0.006 0.000 0.250 234 T C 0.367 174.909 174.700 -0.263 0.000 1.100 234 T CA -0.382 61.539 62.100 -0.298 0.000 1.038 234 T CB -0.572 68.157 68.868 -0.232 0.000 0.962 234 T HN 0.424 nan 8.240 nan 0.000 0.516 235 H N 2.320 121.247 119.070 -0.238 0.000 2.928 235 H HA 0.458 5.010 4.556 -0.007 0.000 0.338 235 H C 0.497 175.732 175.328 -0.155 0.000 1.047 235 H CA 0.045 55.966 56.048 -0.211 0.000 1.435 235 H CB 0.421 30.043 29.762 -0.234 0.000 1.428 235 H HN 0.208 nan 8.280 nan 0.000 0.590 236 R N 0.802 121.298 120.500 -0.008 0.000 2.854 236 R HA 0.542 4.878 4.340 -0.006 0.000 0.271 236 R C 0.351 176.620 176.300 -0.052 0.000 0.994 236 R CA -0.318 55.752 56.100 -0.050 0.000 0.945 236 R CB 2.463 32.708 30.300 -0.091 0.000 1.194 236 R HN 0.952 nan 8.270 nan 0.000 0.476 237 G N 0.711 109.478 108.800 -0.055 0.000 2.756 237 G HA2 -0.222 3.735 3.960 -0.006 0.000 0.678 237 G HA3 -0.222 3.735 3.960 -0.006 0.000 0.678 237 G C 0.905 175.778 174.900 -0.045 0.000 1.349 237 G CA -0.255 44.813 45.100 -0.053 0.000 0.847 237 G HN 0.661 nan 8.290 nan 0.000 0.548 238 I N -1.491 119.055 120.570 -0.040 0.000 2.248 238 I HA -0.140 4.026 4.170 -0.006 0.000 0.248 238 I C 2.563 178.652 176.117 -0.046 0.000 1.107 238 I CA 2.089 63.367 61.300 -0.037 0.000 1.373 238 I CB -0.623 37.360 38.000 -0.027 0.000 1.055 238 I HN 0.467 nan 8.210 nan 0.000 0.418 239 I N 2.014 122.554 120.570 -0.049 0.000 2.286 239 I HA -0.084 4.082 4.170 -0.006 0.000 0.245 239 I C 2.884 178.941 176.117 -0.100 0.000 1.104 239 I CA 1.387 62.648 61.300 -0.064 0.000 1.397 239 I CB -0.741 37.230 38.000 -0.049 0.000 1.072 239 I HN 0.286 nan 8.210 nan 0.000 0.417 240 G N 0.529 109.271 108.800 -0.097 0.000 2.476 240 G HA2 -0.274 3.683 3.960 -0.006 0.000 0.218 240 G HA3 -0.274 3.683 3.960 -0.006 0.000 0.218 240 G C 1.500 176.322 174.900 -0.130 0.000 1.164 240 G CA 0.853 45.867 45.100 -0.143 0.000 0.768 240 G HN 0.412 nan 8.290 nan 0.000 0.560 241 E N 0.051 120.209 120.200 -0.070 0.000 2.160 241 E HA -0.117 4.230 4.350 -0.006 0.000 0.195 241 E C 2.682 179.240 176.600 -0.071 0.000 0.991 241 E CA 1.072 57.440 56.400 -0.053 0.000 0.810 241 E CB -0.117 29.557 29.700 -0.043 0.000 0.742 241 E HN 0.450 nan 8.360 nan 0.000 0.466 242 S N 0.457 116.105 115.700 -0.087 0.000 2.371 242 S HA -0.067 4.400 4.470 -0.006 0.000 0.224 242 S C 1.977 176.511 174.600 -0.109 0.000 1.029 242 S CA 0.533 58.684 58.200 -0.082 0.000 0.978 242 S CB -0.110 63.045 63.200 -0.074 0.000 0.833 242 S HN 0.178 nan 8.310 nan 0.000 0.466 243 L N 0.947 122.055 121.223 -0.191 0.000 2.079 243 L HA -0.106 4.230 4.340 -0.006 0.000 0.210 243 L C 2.750 179.498 176.870 -0.203 0.000 1.081 243 L CA 1.607 56.286 54.840 -0.268 0.000 0.752 243 L CB -1.220 40.491 42.059 -0.580 0.000 0.896 243 L HN 0.375 nan 8.230 nan 0.000 0.433 244 T N -0.755 113.729 114.554 -0.117 0.000 2.701 244 T HA -0.163 4.183 4.350 -0.006 0.000 0.263 244 T C 2.042 176.706 174.700 -0.060 0.000 1.040 244 T CA 1.135 63.223 62.100 -0.020 0.000 1.147 244 T CB -0.158 68.720 68.868 0.016 0.000 0.865 244 T HN 0.284 nan 8.240 nan 0.000 0.426 245 R N 0.460 120.924 120.500 -0.060 0.000 2.091 245 R HA 0.012 4.348 4.340 -0.006 0.000 0.238 245 R C 2.486 178.750 176.300 -0.061 0.000 1.136 245 R CA 1.126 57.190 56.100 -0.059 0.000 0.959 245 R CB -0.570 29.701 30.300 -0.050 0.000 0.856 245 R HN 0.358 nan 8.270 nan 0.000 0.437 246 L N -0.670 120.535 121.223 -0.030 0.000 2.044 246 L HA -0.045 4.291 4.340 -0.006 0.000 0.205 246 L C 2.629 179.537 176.870 0.063 0.000 1.075 246 L CA 1.290 56.160 54.840 0.051 0.000 0.747 246 L CB -0.860 41.262 42.059 0.106 0.000 0.903 246 L HN 0.344 nan 8.230 nan 0.000 0.435 247 G N -0.086 108.698 108.800 -0.026 0.000 2.503 247 G HA2 -0.342 3.614 3.960 -0.006 0.000 0.221 247 G HA3 -0.342 3.614 3.960 -0.006 0.000 0.221 247 G C 1.658 176.545 174.900 -0.022 0.000 1.131 247 G CA 1.045 46.080 45.100 -0.109 0.000 0.756 247 G HN 0.499 nan 8.290 nan 0.000 0.572 248 A N -0.213 122.568 122.820 -0.064 0.000 2.067 248 A HA 0.333 4.649 4.320 -0.006 0.000 0.217 248 A C 2.381 179.896 177.584 -0.115 0.000 1.156 248 A CA 1.202 53.200 52.037 -0.064 0.000 0.683 248 A CB -0.157 18.798 19.000 -0.075 0.000 0.808 248 A HN 0.395 nan 8.150 nan 0.000 0.455 249 M N -1.614 117.831 119.600 -0.260 0.000 2.334 249 M HA 0.178 4.654 4.480 -0.006 0.000 0.266 249 M C -0.598 175.320 176.300 -0.638 0.000 1.082 249 M CA 0.705 55.662 55.300 -0.572 0.000 1.141 249 M CB 0.135 32.137 32.600 -0.996 0.000 1.380 249 M HN 0.321 nan 8.290 nan 0.000 0.440 250 F N -0.705 119.296 119.950 0.085 0.000 2.546 250 F HA 0.360 4.884 4.527 -0.006 0.000 0.320 250 F C 0.534 176.413 175.800 0.131 0.000 1.076 250 F CA -1.497 56.558 58.000 0.092 0.000 0.928 250 F CB 1.058 40.095 39.000 0.063 0.000 1.189 250 F HN -0.276 nan 8.300 nan 0.000 0.465 251 S N 0.907 116.764 115.700 0.262 0.000 2.549 251 S HA 0.575 5.041 4.470 -0.006 0.000 0.286 251 S C 0.419 174.972 174.600 -0.078 0.000 1.314 251 S CA 0.226 58.489 58.200 0.106 0.000 1.062 251 S CB 0.498 63.746 63.200 0.079 0.000 0.865 251 S HN 1.049 nan 8.310 nan 0.000 0.498 252 G N 1.944 110.549 108.800 -0.326 0.000 2.427 252 G HA2 0.511 4.467 3.960 -0.006 0.000 0.306 252 G HA3 0.511 4.467 3.960 -0.006 0.000 0.306 252 G C -2.133 172.359 174.900 -0.680 0.000 1.280 252 G CA -0.879 43.725 45.100 -0.827 0.000 0.837 252 G HN 0.503 nan 8.290 nan 0.000 0.482 253 K N 0.597 120.625 120.400 -0.621 0.000 2.443 253 K HA 0.371 4.688 4.320 -0.006 0.000 0.252 253 K C -0.785 175.943 176.600 0.213 0.000 0.933 253 K CA -0.645 55.578 56.287 -0.107 0.000 0.792 253 K CB 2.961 35.456 32.500 -0.007 0.000 1.185 253 K HN 0.569 nan 8.250 nan 0.000 0.425 254 E N 1.551 121.953 120.200 0.336 0.000 2.404 254 E HA 0.076 4.422 4.350 -0.006 0.000 0.261 254 E C -0.748 176.067 176.600 0.358 0.000 1.074 254 E CA 0.395 57.030 56.400 0.392 0.000 0.917 254 E CB 0.373 30.212 29.700 0.233 0.000 0.965 254 E HN 0.424 nan 8.360 nan 0.000 0.433 255 Y N -1.641 118.815 120.300 0.261 0.000 2.725 255 Y HA 0.430 4.977 4.550 -0.006 0.000 0.333 255 Y C -1.188 174.828 175.900 0.194 0.000 1.242 255 Y CA -1.261 56.946 58.100 0.177 0.000 1.059 255 Y CB 0.985 39.524 38.460 0.133 0.000 1.306 255 Y HN 0.311 nan 8.280 nan 0.000 0.454 256 Q N 1.147 121.113 119.800 0.276 0.000 2.348 256 Q HA 0.732 5.068 4.340 -0.006 0.000 0.271 256 Q C -1.491 174.681 176.000 0.287 0.000 1.067 256 Q CA -0.970 54.937 55.803 0.174 0.000 0.839 256 Q CB 3.173 31.981 28.738 0.117 0.000 1.354 256 Q HN 0.643 nan 8.270 nan 0.000 0.447 257 I N 2.046 122.763 120.570 0.244 0.000 2.436 257 I HA 0.305 4.472 4.170 -0.006 0.000 0.289 257 I C -0.723 175.542 176.117 0.247 0.000 1.010 257 I CA -0.554 60.923 61.300 0.296 0.000 1.098 257 I CB 1.285 39.508 38.000 0.371 0.000 1.266 257 I HN 0.337 nan 8.210 nan 0.000 0.434 258 L N 5.987 127.326 121.223 0.194 0.000 2.395 258 L HA 0.316 4.653 4.340 -0.006 0.000 0.269 258 L C -0.289 176.697 176.870 0.194 0.000 1.133 258 L CA -0.546 54.384 54.840 0.149 0.000 0.812 258 L CB 1.133 43.251 42.059 0.098 0.000 1.125 258 L HN 0.460 nan 8.230 nan 0.000 0.452 259 L N 4.969 126.305 121.223 0.188 0.000 2.637 259 L HA 0.425 4.761 4.340 -0.006 0.000 0.241 259 L C -2.206 174.740 176.870 0.127 0.000 1.398 259 L CA -1.500 53.456 54.840 0.193 0.000 0.895 259 L CB 0.345 42.575 42.059 0.285 0.000 1.183 259 L HN 0.272 nan 8.230 nan 0.000 0.497 260 P HA 0.553 nan 4.420 nan 0.000 0.274 260 P C 0.138 177.477 177.300 0.064 0.000 1.256 260 P CA 0.335 63.475 63.100 0.067 0.000 0.795 260 P CB 0.976 32.710 31.700 0.056 0.000 1.038 261 G N -0.241 108.588 108.800 0.048 0.000 2.603 261 G HA2 0.131 4.087 3.960 -0.006 0.000 0.686 261 G HA3 0.131 4.087 3.960 -0.006 0.000 0.686 261 G C -1.319 173.602 174.900 0.035 0.000 1.286 261 G CA -0.284 44.843 45.100 0.045 0.000 0.871 261 G HN 0.908 nan 8.290 nan 0.000 0.568 262 E N -1.279 118.936 120.200 0.024 0.000 2.383 262 E HA 0.724 5.070 4.350 -0.006 0.000 0.275 262 E C -0.167 176.426 176.600 -0.012 0.000 0.918 262 E CA -1.128 55.268 56.400 -0.007 0.000 0.764 262 E CB 2.305 31.975 29.700 -0.051 0.000 1.252 262 E HN 1.496 nan 8.360 nan 0.000 0.449 263 I N -1.383 119.169 120.570 -0.030 0.000 2.693 263 I HA 0.522 4.688 4.170 -0.006 0.000 0.303 263 I C -0.554 175.507 176.117 -0.093 0.000 1.025 263 I CA -1.118 60.184 61.300 0.004 0.000 1.086 263 I CB 2.014 40.049 38.000 0.059 0.000 1.268 263 I HN 0.486 nan 8.210 nan 0.000 0.440 264 H N 5.697 124.792 119.070 0.041 0.000 2.517 264 H HA 0.535 5.086 4.556 -0.007 0.000 0.317 264 H C -0.397 174.948 175.328 0.028 0.000 1.080 264 H CA -0.323 55.740 56.048 0.025 0.000 1.301 264 H CB 1.983 31.751 29.762 0.009 0.000 1.425 264 H HN 0.632 nan 8.280 nan 0.000 0.471 265 I N -0.125 120.510 120.570 0.109 0.000 2.648 265 I HA 0.534 4.700 4.170 -0.006 0.000 0.304 265 I C -0.443 175.706 176.117 0.054 0.000 1.009 265 I CA -0.982 60.376 61.300 0.097 0.000 1.114 265 I CB 2.263 40.343 38.000 0.135 0.000 1.293 265 I HN 0.306 nan 8.210 nan 0.000 0.449 266 K N 3.877 124.315 120.400 0.064 0.000 2.690 266 K HA 0.376 4.692 4.320 -0.006 0.000 0.243 266 K C -1.305 175.336 176.600 0.069 0.000 0.982 266 K CA -0.398 55.915 56.287 0.044 0.000 0.955 266 K CB 1.233 33.742 32.500 0.014 0.000 1.185 266 K HN 0.661 nan 8.250 nan 0.000 0.467 267 E N 1.222 121.505 120.200 0.139 0.000 2.281 267 E HA 0.521 4.867 4.350 -0.006 0.000 0.262 267 E C -0.884 175.700 176.600 -0.027 0.000 0.933 267 E CA -0.971 55.491 56.400 0.104 0.000 0.809 267 E CB 2.201 32.030 29.700 0.215 0.000 1.242 267 E HN 0.486 nan 8.360 nan 0.000 0.418 268 S N -1.012 114.490 115.700 -0.330 0.000 2.550 268 S HA 0.853 5.319 4.470 -0.006 0.000 0.270 268 S C -0.543 173.344 174.600 -1.188 0.000 1.145 268 S CA -0.484 57.210 58.200 -0.843 0.000 0.852 268 S CB 2.231 65.165 63.200 -0.443 0.000 1.119 268 S HN 0.669 nan 8.310 nan 0.000 0.465 269 G N 0.917 108.599 108.800 -1.863 0.000 2.682 269 G HA2 0.697 4.653 3.960 -0.006 0.000 0.303 269 G HA3 0.697 4.653 3.960 -0.006 0.000 0.303 269 G C -2.033 172.417 174.900 -0.750 0.000 1.341 269 G CA -0.522 44.000 45.100 -0.964 0.000 0.784 269 G HN 0.610 nan 8.290 nan 0.000 0.497 270 K N -0.446 119.862 120.400 -0.153 0.000 2.443 270 K HA 0.601 4.917 4.320 -0.006 0.000 0.251 270 K C -0.508 176.220 176.600 0.214 0.000 0.972 270 K CA -0.816 55.494 56.287 0.037 0.000 0.833 270 K CB 2.793 35.286 32.500 -0.012 0.000 1.317 270 K HN 0.527 nan 8.250 nan 0.000 0.441 271 R N 0.000 120.626 120.500 0.210 0.000 2.786 271 R HA 0.000 4.336 4.340 -0.006 0.000 0.208 271 R CA 0.000 56.190 56.100 0.151 0.000 0.921 271 R CB 0.000 30.381 30.300 0.135 0.000 0.687 271 R HN 0.000 nan 8.270 nan 0.000 0.535