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_C 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 0.000 176.606 176.600 0.010 0.000 1.382 2 E CA 0.000 56.407 56.400 0.011 0.000 0.976 2 E CB 0.000 29.711 29.700 0.018 0.000 0.812 3 T N 0.565 115.131 114.554 0.021 0.000 2.788 3 T HA 0.656 5.005 4.350 -0.001 0.000 0.280 3 T C 0.390 175.130 174.700 0.067 0.000 0.984 3 T CA -0.768 61.343 62.100 0.018 0.000 0.972 3 T CB 0.493 69.381 68.868 0.033 0.000 1.039 3 T HN 0.324 nan 8.240 nan 0.000 0.530 4 L N 0.940 122.228 121.223 0.109 0.000 2.325 4 L HA 0.416 4.755 4.340 -0.001 0.000 0.279 4 L C 0.509 177.557 176.870 0.297 0.000 1.054 4 L CA -0.765 54.207 54.840 0.220 0.000 0.804 4 L CB 1.537 43.779 42.059 0.306 0.000 1.200 4 L HN 0.769 nan 8.230 nan 0.000 0.436 5 T N 2.164 116.850 114.554 0.220 0.000 2.771 5 T HA 0.363 4.712 4.350 -0.001 0.000 0.291 5 T C -0.081 174.739 174.700 0.200 0.000 0.954 5 T CA -0.451 61.767 62.100 0.197 0.000 1.045 5 T CB 1.142 70.102 68.868 0.153 0.000 0.917 5 T HN 0.178 nan 8.240 nan 0.000 0.484 6 V N 6.087 126.090 119.914 0.149 0.000 2.432 6 V HA 0.229 4.348 4.120 -0.001 0.000 0.275 6 V C 0.851 177.116 176.094 0.285 0.000 1.043 6 V CA -1.049 61.309 62.300 0.097 0.000 0.925 6 V CB 0.281 32.045 31.823 -0.098 0.000 0.985 6 V HN 0.899 nan 8.190 nan 0.000 0.466 7 H N 3.279 122.458 119.070 0.182 0.000 2.679 7 H HA 0.578 5.134 4.556 0.000 0.000 0.369 7 H C 0.189 175.419 175.328 -0.162 0.000 1.178 7 H CA -0.282 55.803 56.048 0.062 0.000 1.419 7 H CB 0.861 30.611 29.762 -0.020 0.000 1.458 7 H HN 0.684 nan 8.280 nan 0.000 0.605 8 A N 2.919 125.427 122.820 -0.520 0.000 2.425 8 A HA 0.278 4.597 4.320 -0.001 0.000 0.249 8 A C -2.209 174.954 177.584 -0.700 0.000 1.084 8 A CA -1.424 49.824 52.037 -1.315 0.000 0.781 8 A CB -0.561 17.930 19.000 -0.849 0.000 1.019 8 A HN 0.592 nan 8.150 nan 0.000 0.490 9 P HA 0.159 nan 4.420 nan 0.000 0.262 9 P C -0.349 176.860 177.300 -0.153 0.000 1.182 9 P CA 0.475 63.405 63.100 -0.283 0.000 0.761 9 P CB 0.620 32.278 31.700 -0.071 0.000 0.795 10 S N 2.161 117.818 115.700 -0.072 0.000 2.550 10 S HA 0.512 4.981 4.470 -0.001 0.000 0.270 10 S C -2.556 172.016 174.600 -0.046 0.000 1.145 10 S CA -1.550 56.602 58.200 -0.079 0.000 0.852 10 S CB 1.651 64.807 63.200 -0.074 0.000 1.119 10 S HN 0.033 nan 8.310 nan 0.000 0.465 11 P HA -0.105 nan 4.420 nan 0.000 0.218 11 P C 1.456 178.738 177.300 -0.030 0.000 1.148 11 P CA 1.764 64.839 63.100 -0.042 0.000 0.822 11 P CB -0.074 31.593 31.700 -0.054 0.000 0.784 12 S N -2.422 113.255 115.700 -0.037 0.000 2.558 12 S HA -0.009 4.461 4.470 -0.001 0.000 0.217 12 S C 1.545 176.123 174.600 -0.036 0.000 0.975 12 S CA 1.198 59.376 58.200 -0.036 0.000 0.912 12 S CB -1.306 61.868 63.200 -0.043 0.000 0.776 12 S HN 0.268 nan 8.310 nan 0.000 0.526 13 T N -1.985 112.555 114.554 -0.023 0.000 2.964 13 T HA 0.263 4.613 4.350 -0.001 0.000 0.249 13 T C 0.439 175.171 174.700 0.053 0.000 1.000 13 T CA -0.481 61.611 62.100 -0.014 0.000 0.992 13 T CB -0.571 68.269 68.868 -0.046 0.000 1.087 13 T HN 0.155 nan 8.240 nan 0.000 0.489 14 N N 2.342 121.071 118.700 0.048 0.000 2.293 14 N HA 0.152 4.891 4.740 -0.001 0.000 0.253 14 N C -0.000 175.538 175.510 0.047 0.000 1.248 14 N CA 0.147 53.231 53.050 0.058 0.000 0.845 14 N CB 0.256 38.774 38.487 0.051 0.000 1.073 14 N HN 0.446 nan 8.380 nan 0.000 0.464 15 L N 3.475 124.724 121.223 0.045 0.000 2.464 15 L HA 0.132 4.471 4.340 -0.001 0.000 0.264 15 L C -0.875 176.019 176.870 0.040 0.000 1.199 15 L CA -1.319 53.532 54.840 0.019 0.000 0.818 15 L CB 0.089 42.131 42.059 -0.029 0.000 1.102 15 L HN 0.386 nan 8.230 nan 0.000 0.473 16 P HA -0.070 nan 4.420 nan 0.000 0.225 16 P C -0.218 177.128 177.300 0.076 0.000 1.148 16 P CA 0.728 63.853 63.100 0.042 0.000 0.779 16 P CB 0.258 31.972 31.700 0.024 0.000 0.780 17 S N -3.418 112.313 115.700 0.051 0.000 2.615 17 S HA 0.314 4.784 4.470 -0.001 0.000 0.269 17 S C -1.128 173.401 174.600 -0.117 0.000 1.161 17 S CA -1.028 57.212 58.200 0.066 0.000 0.817 17 S CB 0.268 63.492 63.200 0.039 0.000 1.131 17 S HN -0.066 nan 8.310 nan 0.000 0.467 18 Y N 1.875 121.858 120.300 -0.529 0.000 2.810 18 Y HA 0.329 4.878 4.550 -0.001 0.000 0.332 18 Y C 1.630 177.147 175.900 -0.638 0.000 1.243 18 Y CA 1.923 59.578 58.100 -0.743 0.000 1.537 18 Y CB -0.212 37.700 38.460 -0.913 0.000 1.265 18 Y HN 1.686 nan 8.280 nan 0.000 0.572 19 G N 4.847 112.901 108.800 -1.243 0.000 2.258 19 G HA2 -0.446 3.514 3.960 -0.001 0.000 0.274 19 G HA3 -0.446 3.514 3.960 -0.001 0.000 0.274 19 G C 0.553 175.001 174.900 -0.753 0.000 1.021 19 G CA 0.664 44.806 45.100 -1.596 0.000 0.798 19 G HN 1.204 nan 8.290 nan 0.000 0.507 20 N N -1.655 116.784 118.700 -0.435 0.000 2.696 20 N HA -0.092 4.648 4.740 -0.001 0.000 0.249 20 N C 1.837 177.261 175.510 -0.142 0.000 1.090 20 N CA 2.652 55.571 53.050 -0.218 0.000 0.716 20 N CB -1.117 37.269 38.487 -0.168 0.000 1.020 20 N HN 2.158 nan 8.380 nan 0.000 0.548 21 G N -2.385 106.320 108.800 -0.158 0.000 2.196 21 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.268 21 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.268 21 G C 0.993 175.881 174.900 -0.020 0.000 0.975 21 G CA 1.142 46.204 45.100 -0.064 0.000 0.648 21 G HN 1.222 nan 8.290 nan 0.000 0.538 22 A N -0.866 121.935 122.820 -0.032 0.000 2.081 22 A HA 0.669 4.988 4.320 -0.001 0.000 0.214 22 A C 0.734 178.489 177.584 0.285 0.000 1.158 22 A CA 1.518 53.635 52.037 0.133 0.000 0.724 22 A CB -0.053 19.077 19.000 0.218 0.000 0.826 22 A HN 1.598 nan 8.150 nan 0.000 0.463 23 F N -2.814 117.187 119.950 0.086 0.000 2.745 23 F HA 0.719 5.246 4.527 -0.001 0.000 0.316 23 F C -0.502 175.427 175.800 0.215 0.000 1.155 23 F CA -0.618 57.462 58.000 0.132 0.000 0.937 23 F CB 0.993 40.076 39.000 0.139 0.000 1.361 23 F HN -0.007 nan 8.300 nan 0.000 0.472 24 S N 0.818 116.738 115.700 0.367 0.000 2.607 24 S HA 0.688 5.158 4.470 -0.001 0.000 0.273 24 S C -1.903 172.893 174.600 0.327 0.000 1.148 24 S CA -0.866 57.525 58.200 0.319 0.000 0.833 24 S CB 1.801 65.099 63.200 0.162 0.000 1.130 24 S HN 1.070 nan 8.310 nan 0.000 0.470 25 L N 2.267 123.500 121.223 0.017 0.000 2.295 25 L HA 0.734 5.074 4.340 -0.001 0.000 0.288 25 L C -0.144 176.839 176.870 0.188 0.000 1.079 25 L CA 0.764 55.628 54.840 0.040 0.000 0.830 25 L CB 0.149 42.019 42.059 -0.314 0.000 1.200 25 L HN 0.883 nan 8.230 nan 0.000 0.438 26 S N 2.906 118.681 115.700 0.125 0.000 2.651 26 S HA 0.873 5.343 4.470 -0.001 0.000 0.279 26 S C -0.610 173.619 174.600 -0.618 0.000 1.148 26 S CA -0.304 57.919 58.200 0.039 0.000 0.837 26 S CB 1.474 64.725 63.200 0.086 0.000 1.138 26 S HN 0.889 nan 8.310 nan 0.000 0.478 27 A N 3.096 125.513 122.820 -0.672 0.000 2.483 27 A HA 0.473 4.793 4.320 -0.001 0.000 0.238 27 A C -2.254 175.045 177.584 -0.476 0.000 1.070 27 A CA -0.662 50.799 52.037 -0.959 0.000 0.770 27 A CB -0.747 18.078 19.000 -0.292 0.000 1.008 27 A HN 0.589 nan 8.150 nan 0.000 0.497 28 P HA -0.035 nan 4.420 nan 0.000 0.266 28 P C -0.264 177.015 177.300 -0.035 0.000 1.195 28 P CA 0.260 63.261 63.100 -0.164 0.000 0.768 28 P CB 0.165 31.788 31.700 -0.129 0.000 0.838 29 H N 2.829 121.857 119.070 -0.070 0.000 3.216 29 H HA 0.048 4.603 4.556 -0.001 0.000 0.283 29 H C -0.900 174.411 175.328 -0.028 0.000 0.921 29 H CA 0.217 56.245 56.048 -0.035 0.000 1.419 29 H CB -0.528 29.223 29.762 -0.018 0.000 1.460 29 H HN -0.004 nan 8.280 nan 0.000 0.553 30 V N 9.688 129.585 119.914 -0.029 0.000 2.293 30 V HA 0.242 4.361 4.120 -0.001 0.000 0.275 30 V C -1.982 174.037 176.094 -0.125 0.000 1.021 30 V CA -1.751 60.458 62.300 -0.152 0.000 0.815 30 V CB 0.926 32.721 31.823 -0.047 0.000 1.025 30 V HN 0.817 nan 8.190 nan 0.000 0.448 31 P HA 0.230 nan 4.420 nan 0.000 0.264 31 P C 1.029 178.326 177.300 -0.005 0.000 1.193 31 P CA 0.956 64.019 63.100 -0.062 0.000 0.763 31 P CB 0.685 32.314 31.700 -0.118 0.000 0.810 32 G N 2.406 111.233 108.800 0.044 0.000 2.162 32 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.260 32 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.260 32 G C 0.947 175.861 174.900 0.024 0.000 0.976 32 G CA 0.330 45.447 45.100 0.028 0.000 0.655 32 G HN 0.741 nan 8.290 nan 0.000 0.533 33 A N -0.453 122.385 122.820 0.030 0.000 2.132 33 A HA 0.617 4.937 4.320 -0.001 0.000 0.213 33 A C 2.348 179.950 177.584 0.031 0.000 1.154 33 A CA 1.865 53.917 52.037 0.026 0.000 0.753 33 A CB -0.285 18.729 19.000 0.024 0.000 0.826 33 A HN 2.632 nan 8.150 nan 0.000 0.469 34 G N -0.616 108.209 108.800 0.041 0.000 2.615 34 G HA2 -0.053 3.906 3.960 -0.001 0.000 0.218 34 G HA3 -0.053 3.906 3.960 -0.001 0.000 0.218 34 G C -2.683 172.241 174.900 0.040 0.000 1.339 34 G CA -0.454 44.667 45.100 0.036 0.000 0.884 34 G HN 0.384 nan 8.290 nan 0.000 0.559 35 P HA 0.462 nan 4.420 nan 0.000 0.268 35 P C 0.031 177.352 177.300 0.035 0.000 1.205 35 P CA -0.549 62.570 63.100 0.032 0.000 0.771 35 P CB 0.631 32.345 31.700 0.024 0.000 0.858 36 L N 3.939 125.187 121.223 0.041 0.000 2.416 36 L HA 0.256 4.595 4.340 -0.001 0.000 0.272 36 L C -0.783 176.111 176.870 0.041 0.000 1.161 36 L CA 0.416 55.282 54.840 0.044 0.000 0.845 36 L CB -0.377 41.713 42.059 0.051 0.000 1.119 36 L HN 0.236 nan 8.230 nan 0.000 0.464 37 L N 4.963 126.210 121.223 0.039 0.000 2.323 37 L HA 0.393 4.732 4.340 -0.001 0.000 0.265 37 L C 0.978 177.865 176.870 0.028 0.000 1.012 37 L CA -0.847 54.010 54.840 0.027 0.000 0.820 37 L CB 1.674 43.742 42.059 0.015 0.000 1.334 37 L HN 0.428 nan 8.230 nan 0.000 0.427 38 V N 1.259 121.174 119.914 0.000 0.000 2.392 38 V HA -0.300 3.819 4.120 -0.001 0.000 0.249 38 V C 2.212 178.281 176.094 -0.041 0.000 1.059 38 V CA 2.502 64.779 62.300 -0.038 0.000 1.051 38 V CB -0.106 31.665 31.823 -0.086 0.000 0.658 38 V HN 1.024 nan 8.190 nan 0.000 0.455 39 Q N -0.295 119.485 119.800 -0.033 0.000 2.124 39 Q HA -0.137 4.202 4.340 -0.001 0.000 0.202 39 Q C 1.915 177.970 176.000 0.091 0.000 0.977 39 Q CA 2.588 58.383 55.803 -0.013 0.000 0.850 39 Q CB -0.504 28.212 28.738 -0.036 0.000 0.901 39 Q HN 0.522 nan 8.270 nan 0.000 0.429 40 V N -0.619 119.348 119.914 0.089 0.000 2.453 40 V HA -0.167 3.952 4.120 -0.001 0.000 0.247 40 V C 2.176 178.396 176.094 0.210 0.000 1.048 40 V CA 1.450 63.826 62.300 0.128 0.000 1.049 40 V CB -0.286 31.590 31.823 0.087 0.000 0.672 40 V HN 0.263 nan 8.190 nan 0.000 0.457 41 V N -1.200 118.843 119.914 0.214 0.000 2.407 41 V HA -0.228 3.891 4.120 -0.001 0.000 0.245 41 V C 2.163 178.538 176.094 0.469 0.000 1.041 41 V CA 1.853 64.381 62.300 0.378 0.000 1.040 41 V CB -0.789 31.245 31.823 0.352 0.000 0.671 41 V HN 0.597 nan 8.190 nan 0.000 0.455 42 Y N 1.540 121.849 120.300 0.014 0.000 2.102 42 Y HA -0.326 4.223 4.550 -0.001 0.000 0.280 42 Y C 2.766 178.763 175.900 0.162 0.000 1.178 42 Y CA 2.242 60.303 58.100 -0.064 0.000 1.146 42 Y CB -0.202 38.123 38.460 -0.225 0.000 0.968 42 Y HN 0.223 nan 8.280 nan 0.000 0.504 43 S N -0.132 115.759 115.700 0.318 0.000 2.368 43 S HA -0.172 4.298 4.470 -0.001 0.000 0.224 43 S C 1.705 176.424 174.600 0.199 0.000 1.029 43 S CA 1.049 59.383 58.200 0.224 0.000 0.988 43 S CB -0.803 62.523 63.200 0.210 0.000 0.838 43 S HN 0.586 nan 8.310 nan 0.000 0.462 44 F N 1.851 121.883 119.950 0.136 0.000 2.120 44 F HA -0.135 4.391 4.527 -0.001 0.000 0.300 44 F C 1.621 177.427 175.800 0.010 0.000 1.095 44 F CA 1.262 59.304 58.000 0.070 0.000 1.249 44 F CB -0.594 38.449 39.000 0.072 0.000 0.995 44 F HN 0.159 nan 8.300 nan 0.000 0.480 45 F N -0.032 119.817 119.950 -0.168 0.000 2.365 45 F HA -0.147 4.379 4.527 -0.001 0.000 0.300 45 F C 2.409 178.038 175.800 -0.285 0.000 1.090 45 F CA 1.153 58.963 58.000 -0.317 0.000 1.408 45 F CB -0.452 38.477 39.000 -0.118 0.000 1.060 45 F HN 0.054 nan 8.300 nan 0.000 0.534 46 Q N 0.613 120.373 119.800 -0.067 0.000 2.311 46 Q HA -0.021 4.318 4.340 -0.001 0.000 0.203 46 Q C 1.069 177.019 176.000 -0.083 0.000 0.954 46 Q CA 0.365 56.124 55.803 -0.074 0.000 0.885 46 Q CB -0.045 28.664 28.738 -0.049 0.000 0.963 46 Q HN 0.294 nan 8.270 nan 0.000 0.471 47 S N -0.975 114.641 115.700 -0.141 0.000 2.646 47 S HA 0.355 4.824 4.470 -0.001 0.000 0.276 47 S C -1.966 172.524 174.600 -0.184 0.000 1.222 47 S CA -1.313 56.817 58.200 -0.118 0.000 1.014 47 S CB 1.184 64.344 63.200 -0.066 0.000 0.991 47 S HN -0.053 nan 8.310 nan 0.000 0.533 48 P HA -0.029 nan 4.420 nan 0.000 0.222 48 P C 0.919 178.145 177.300 -0.122 0.000 1.147 48 P CA 0.943 63.991 63.100 -0.087 0.000 0.790 48 P CB -0.212 31.469 31.700 -0.031 0.000 0.780 49 N N -0.020 118.608 118.700 -0.121 0.000 2.258 49 N HA -0.182 4.558 4.740 -0.001 0.000 0.187 49 N C 1.554 176.981 175.510 -0.139 0.000 1.012 49 N CA 1.604 54.630 53.050 -0.040 0.000 0.870 49 N CB -0.415 38.155 38.487 0.138 0.000 0.977 49 N HN 0.285 nan 8.380 nan 0.000 0.434 50 M N -0.328 118.917 119.600 -0.591 0.000 2.175 50 M HA 0.021 4.501 4.480 -0.001 0.000 0.264 50 M C 2.358 178.522 176.300 -0.226 0.000 1.063 50 M CA 1.232 56.045 55.300 -0.812 0.000 1.119 50 M CB -1.025 30.760 32.600 -1.358 0.000 1.377 50 M HN 0.050 nan 8.290 nan 0.000 0.415 51 C N 0.154 119.371 119.300 -0.139 0.000 2.489 51 C HA 0.015 4.475 4.460 -0.001 0.000 0.279 51 C C 2.647 177.588 174.990 -0.081 0.000 1.266 51 C CA 0.815 59.795 59.018 -0.064 0.000 1.707 51 C CB -1.297 26.416 27.740 -0.045 0.000 2.059 51 C HN 0.751 nan 8.230 nan 0.000 0.481 52 L N 1.494 122.686 121.223 -0.051 0.000 2.043 52 L HA -0.178 4.161 4.340 -0.001 0.000 0.212 52 L C 2.534 179.411 176.870 0.011 0.000 1.075 52 L CA 2.616 57.442 54.840 -0.023 0.000 0.752 52 L CB -1.093 40.963 42.059 -0.004 0.000 0.891 52 L HN 0.505 nan 8.230 nan 0.000 0.432 53 Q N -0.541 119.299 119.800 0.068 0.000 2.079 53 Q HA -0.105 4.235 4.340 -0.001 0.000 0.200 53 Q C 2.127 178.206 176.000 0.132 0.000 0.974 53 Q CA 2.039 57.921 55.803 0.133 0.000 0.840 53 Q CB -0.421 28.492 28.738 0.292 0.000 0.898 53 Q HN 0.568 nan 8.270 nan 0.000 0.430 54 A N 0.222 123.120 122.820 0.131 0.000 1.902 54 A HA -0.112 4.207 4.320 -0.001 0.000 0.217 54 A C 2.127 179.742 177.584 0.053 0.000 1.181 54 A CA 1.427 53.579 52.037 0.192 0.000 0.623 54 A CB -0.763 18.311 19.000 0.123 0.000 0.818 54 A HN 0.452 nan 8.150 nan 0.000 0.443 55 L N -0.834 120.357 121.223 -0.054 0.000 2.005 55 L HA -0.158 4.182 4.340 -0.001 0.000 0.207 55 L C 2.838 179.692 176.870 -0.027 0.000 1.072 55 L CA 1.810 56.607 54.840 -0.070 0.000 0.744 55 L CB -1.036 40.962 42.059 -0.101 0.000 0.895 55 L HN 0.347 nan 8.230 nan 0.000 0.433 56 T N -0.909 113.636 114.554 -0.014 0.000 2.699 56 T HA -0.292 4.058 4.350 -0.001 0.000 0.268 56 T C 1.881 176.562 174.700 -0.031 0.000 1.036 56 T CA 1.467 63.558 62.100 -0.014 0.000 1.147 56 T CB -0.249 68.617 68.868 -0.003 0.000 0.862 56 T HN 0.360 nan 8.240 nan 0.000 0.446 57 Q N 0.091 119.870 119.800 -0.034 0.000 2.124 57 Q HA -0.007 4.332 4.340 -0.001 0.000 0.202 57 Q C 2.405 178.303 176.000 -0.170 0.000 0.977 57 Q CA 1.008 56.712 55.803 -0.165 0.000 0.850 57 Q CB -0.327 28.335 28.738 -0.126 0.000 0.901 57 Q HN 0.497 nan 8.270 nan 0.000 0.429 58 L N 0.336 121.538 121.223 -0.034 0.000 2.017 58 L HA -0.209 4.130 4.340 -0.001 0.000 0.208 58 L C 2.183 179.096 176.870 0.071 0.000 1.073 58 L CA 1.333 56.191 54.840 0.029 0.000 0.745 58 L CB -0.393 41.679 42.059 0.021 0.000 0.894 58 L HN 0.287 nan 8.230 nan 0.000 0.432 59 E N -0.052 120.169 120.200 0.034 0.000 2.077 59 E HA -0.225 4.124 4.350 -0.001 0.000 0.193 59 E C 1.774 178.389 176.600 0.026 0.000 0.989 59 E CA 1.294 57.717 56.400 0.039 0.000 0.800 59 E CB -0.030 29.675 29.700 0.008 0.000 0.746 59 E HN 0.446 nan 8.360 nan 0.000 0.452 60 D N 0.037 120.429 120.400 -0.012 0.000 2.117 60 D HA -0.180 4.460 4.640 -0.001 0.000 0.197 60 D C 1.695 177.986 176.300 -0.015 0.000 0.987 60 D CA 0.960 54.937 54.000 -0.038 0.000 0.829 60 D CB -0.361 40.390 40.800 -0.082 0.000 0.961 60 D HN 0.204 nan 8.370 nan 0.000 0.460 61 Y N 0.966 121.216 120.300 -0.085 0.000 2.224 61 Y HA -0.132 4.417 4.550 -0.001 0.000 0.289 61 Y C 2.235 178.215 175.900 0.132 0.000 1.146 61 Y CA 1.181 59.303 58.100 0.036 0.000 1.182 61 Y CB -0.108 38.333 38.460 -0.032 0.000 0.983 61 Y HN -0.074 nan 8.280 nan 0.000 0.524 62 I N -0.430 120.261 120.570 0.201 0.000 2.353 62 I HA -0.250 3.920 4.170 -0.001 0.000 0.248 62 I C 2.427 178.579 176.117 0.059 0.000 1.119 62 I CA 1.120 62.528 61.300 0.180 0.000 1.417 62 I CB -0.333 37.786 38.000 0.199 0.000 1.078 62 I HN 0.085 nan 8.210 nan 0.000 0.421 63 K N 1.358 121.763 120.400 0.009 0.000 1.987 63 K HA -0.275 4.044 4.320 -0.001 0.000 0.216 63 K C 2.251 178.793 176.600 -0.096 0.000 1.051 63 K CA 1.868 58.131 56.287 -0.040 0.000 0.942 63 K CB -0.095 32.376 32.500 -0.048 0.000 0.722 63 K HN 0.046 nan 8.250 nan 0.000 0.444 64 K N -0.754 119.545 120.400 -0.169 0.000 2.097 64 K HA -0.175 4.145 4.320 -0.001 0.000 0.206 64 K C 1.479 177.804 176.600 -0.459 0.000 1.049 64 K CA 1.890 57.974 56.287 -0.339 0.000 0.933 64 K CB 0.030 32.255 32.500 -0.459 0.000 0.717 64 K HN 0.348 nan 8.250 nan 0.000 0.442 65 H N -1.884 117.028 119.070 -0.263 0.000 2.750 65 H HA 0.278 4.833 4.556 -0.001 0.000 0.263 65 H C 0.003 175.294 175.328 -0.062 0.000 0.964 65 H CA 0.377 56.295 56.048 -0.216 0.000 1.205 65 H CB 1.485 30.993 29.762 -0.424 0.000 1.454 65 H HN 0.383 nan 8.280 nan 0.000 0.503 66 G N 0.205 109.049 108.800 0.074 0.000 2.907 66 G HA2 0.018 3.977 3.960 -0.001 0.000 0.686 66 G HA3 0.018 3.977 3.960 -0.001 0.000 0.686 66 G C 0.668 175.658 174.900 0.149 0.000 1.115 66 G CA -0.276 44.875 45.100 0.085 0.000 0.760 66 G HN 0.412 nan 8.290 nan 0.000 0.620 67 A N 1.264 124.166 122.820 0.136 0.000 2.014 67 A HA 0.272 4.592 4.320 -0.001 0.000 0.218 67 A C 2.621 180.347 177.584 0.238 0.000 1.163 67 A CA 2.668 54.832 52.037 0.212 0.000 0.652 67 A CB -0.392 18.668 19.000 0.101 0.000 0.808 67 A HN 2.301 nan 8.150 nan 0.000 0.449 68 S N -0.150 115.645 115.700 0.159 0.000 2.501 68 S HA -0.013 4.456 4.470 -0.001 0.000 0.220 68 S C 0.779 175.464 174.600 0.142 0.000 0.997 68 S CA 0.235 58.525 58.200 0.150 0.000 0.919 68 S CB -0.711 62.550 63.200 0.102 0.000 0.778 68 S HN 0.491 nan 8.310 nan 0.000 0.523 69 N N 4.026 122.811 118.700 0.141 0.000 2.236 69 N HA 0.059 4.798 4.740 -0.001 0.000 0.274 69 N C -1.768 173.829 175.510 0.144 0.000 1.339 69 N CA -1.170 51.963 53.050 0.138 0.000 0.845 69 N CB 0.561 39.145 38.487 0.161 0.000 1.091 69 N HN 0.026 nan 8.380 nan 0.000 0.489 70 P HA -0.204 nan 4.420 nan 0.000 0.216 70 P C 1.516 178.884 177.300 0.113 0.000 1.154 70 P CA 0.720 63.886 63.100 0.110 0.000 0.865 70 P CB 0.114 31.859 31.700 0.076 0.000 0.789 71 L N -0.730 120.555 121.223 0.103 0.000 2.042 71 L HA -0.164 4.175 4.340 -0.001 0.000 0.210 71 L C 2.045 178.961 176.870 0.076 0.000 1.076 71 L CA 2.233 57.122 54.840 0.081 0.000 0.749 71 L CB -1.705 40.406 42.059 0.086 0.000 0.893 71 L HN -0.020 nan 8.230 nan 0.000 0.432 72 T N -0.249 114.409 114.554 0.172 0.000 2.708 72 T HA -0.183 4.167 4.350 -0.001 0.000 0.266 72 T C 1.964 176.704 174.700 0.066 0.000 1.037 72 T CA 1.857 64.080 62.100 0.206 0.000 1.146 72 T CB -0.370 68.698 68.868 0.334 0.000 0.865 72 T HN 0.313 nan 8.240 nan 0.000 0.435 73 L N 0.645 121.921 121.223 0.088 0.000 2.083 73 L HA -0.134 4.205 4.340 -0.001 0.000 0.209 73 L C 2.847 179.709 176.870 -0.014 0.000 1.083 73 L CA 1.312 56.164 54.840 0.019 0.000 0.752 73 L CB -0.617 41.514 42.059 0.120 0.000 0.899 73 L HN 0.283 nan 8.230 nan 0.000 0.433 74 Q N -0.096 119.755 119.800 0.084 0.000 2.119 74 Q HA -0.156 4.184 4.340 -0.001 0.000 0.201 74 Q C 2.330 178.298 176.000 -0.053 0.000 0.972 74 Q CA 1.372 57.229 55.803 0.090 0.000 0.847 74 Q CB -0.043 28.762 28.738 0.112 0.000 0.903 74 Q HN 0.520 nan 8.270 nan 0.000 0.433 75 I N 0.024 120.518 120.570 -0.127 0.000 2.439 75 I HA -0.235 3.934 4.170 -0.001 0.000 0.251 75 I C 1.928 177.930 176.117 -0.190 0.000 1.139 75 I CA 0.835 61.994 61.300 -0.235 0.000 1.438 75 I CB 0.002 37.742 38.000 -0.433 0.000 1.085 75 I HN 0.227 nan 8.210 nan 0.000 0.427 76 I N -0.458 120.021 120.570 -0.153 0.000 2.193 76 I HA -0.294 3.876 4.170 -0.001 0.000 0.240 76 I C 2.764 178.852 176.117 -0.048 0.000 1.084 76 I CA 1.263 62.477 61.300 -0.144 0.000 1.365 76 I CB -0.316 37.524 38.000 -0.266 0.000 1.064 76 I HN 0.166 nan 8.210 nan 0.000 0.410 77 S N 0.261 115.923 115.700 -0.064 0.000 2.359 77 S HA -0.245 4.225 4.470 -0.001 0.000 0.223 77 S C 2.085 176.712 174.600 0.045 0.000 1.039 77 S CA 2.571 60.777 58.200 0.009 0.000 1.042 77 S CB -0.458 62.494 63.200 -0.413 0.000 0.915 77 S HN 0.443 nan 8.310 nan 0.000 0.439 78 T N 2.327 116.884 114.554 0.004 0.000 2.674 78 T HA -0.066 4.284 4.350 -0.001 0.000 0.265 78 T C 1.773 176.580 174.700 0.177 0.000 1.039 78 T CA 1.647 63.794 62.100 0.079 0.000 1.150 78 T CB -0.762 68.122 68.868 0.027 0.000 0.864 78 T HN 0.427 nan 8.240 nan 0.000 0.427 79 N N 1.135 119.852 118.700 0.028 0.000 2.069 79 N HA 0.021 4.760 4.740 -0.001 0.000 0.191 79 N C 1.866 177.590 175.510 0.357 0.000 1.031 79 N CA 0.935 54.025 53.050 0.066 0.000 0.852 79 N CB -0.572 37.773 38.487 -0.237 0.000 1.018 79 N HN 0.368 nan 8.380 nan 0.000 0.423 80 I N 0.416 121.124 120.570 0.229 0.000 2.208 80 I HA -0.228 3.942 4.170 -0.001 0.000 0.245 80 I C 2.384 178.675 176.117 0.290 0.000 1.097 80 I CA 1.356 62.807 61.300 0.253 0.000 1.363 80 I CB -0.891 37.229 38.000 0.200 0.000 1.051 80 I HN 0.192 nan 8.210 nan 0.000 0.413 81 G N 0.236 109.179 108.800 0.238 0.000 2.556 81 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.220 81 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.220 81 G C 1.562 176.414 174.900 -0.080 0.000 1.156 81 G CA 1.039 46.168 45.100 0.049 0.000 0.766 81 G HN 0.360 nan 8.290 nan 0.000 0.583 82 Y N -0.598 119.693 120.300 -0.014 0.000 2.165 82 Y HA -0.096 4.453 4.550 -0.001 0.000 0.286 82 Y C 2.593 178.368 175.900 -0.208 0.000 1.155 82 Y CA 1.200 59.206 58.100 -0.157 0.000 1.164 82 Y CB -0.267 38.163 38.460 -0.051 0.000 0.978 82 Y HN 0.212 nan 8.280 nan 0.000 0.513 83 F N -1.507 118.499 119.950 0.094 0.000 2.113 83 F HA -0.247 4.279 4.527 -0.001 0.000 0.297 83 F C 2.539 178.279 175.800 -0.101 0.000 1.103 83 F CA 1.034 59.072 58.000 0.062 0.000 1.248 83 F CB -0.843 38.207 39.000 0.084 0.000 0.999 83 F HN 0.059 nan 8.300 nan 0.000 0.475 84 C N -0.072 119.185 119.300 -0.071 0.000 2.393 84 C HA -0.267 4.192 4.460 -0.001 0.000 0.276 84 C C 2.619 177.390 174.990 -0.365 0.000 1.215 84 C CA 1.706 60.556 59.018 -0.280 0.000 1.743 84 C CB -1.448 25.940 27.740 -0.586 0.000 2.044 84 C HN 0.539 nan 8.230 nan 0.000 0.464 85 N N 0.687 119.043 118.700 -0.573 0.000 2.069 85 N HA -0.106 4.634 4.740 -0.001 0.000 0.191 85 N C 1.711 177.095 175.510 -0.209 0.000 1.031 85 N CA 1.884 54.734 53.050 -0.332 0.000 0.852 85 N CB -0.285 37.976 38.487 -0.376 0.000 1.018 85 N HN 0.460 nan 8.380 nan 0.000 0.423 86 A N -0.279 122.392 122.820 -0.249 0.000 1.902 86 A HA -0.164 4.156 4.320 -0.001 0.000 0.217 86 A C 2.022 179.565 177.584 -0.067 0.000 1.181 86 A CA 2.035 53.970 52.037 -0.171 0.000 0.623 86 A CB -0.884 18.026 19.000 -0.149 0.000 0.818 86 A HN 0.503 nan 8.150 nan 0.000 0.443 87 D N -1.359 119.014 120.400 -0.045 0.000 2.123 87 D HA -0.116 4.524 4.640 -0.001 0.000 0.200 87 D C 2.143 178.454 176.300 0.018 0.000 0.976 87 D CA 1.047 55.050 54.000 0.005 0.000 0.831 87 D CB -0.066 40.747 40.800 0.022 0.000 0.974 87 D HN 0.399 nan 8.370 nan 0.000 0.469 88 R N 0.373 120.883 120.500 0.015 0.000 2.112 88 R HA -0.218 4.122 4.340 -0.001 0.000 0.242 88 R C 1.987 178.308 176.300 0.035 0.000 1.137 88 R CA 1.716 57.837 56.100 0.035 0.000 0.944 88 R CB -0.271 30.067 30.300 0.064 0.000 0.857 88 R HN 0.212 nan 8.270 nan 0.000 0.435 89 N N 0.509 119.237 118.700 0.047 0.000 2.149 89 N HA -0.170 4.570 4.740 -0.001 0.000 0.188 89 N C 1.869 177.466 175.510 0.145 0.000 1.019 89 N CA 1.344 54.470 53.050 0.127 0.000 0.857 89 N CB -0.124 38.417 38.487 0.090 0.000 0.997 89 N HN 0.296 nan 8.380 nan 0.000 0.426 90 L N 0.202 121.472 121.223 0.078 0.000 2.141 90 L HA -0.083 4.256 4.340 -0.001 0.000 0.209 90 L C 2.227 179.130 176.870 0.054 0.000 1.094 90 L CA 0.445 55.331 54.840 0.076 0.000 0.763 90 L CB -0.132 41.960 42.059 0.054 0.000 0.908 90 L HN -0.043 nan 8.230 nan 0.000 0.437 91 V N -0.115 119.816 119.914 0.029 0.000 2.379 91 V HA -0.231 3.889 4.120 -0.001 0.000 0.245 91 V C 2.290 178.360 176.094 -0.040 0.000 1.044 91 V CA 1.365 63.670 62.300 0.009 0.000 1.036 91 V CB -0.218 31.612 31.823 0.011 0.000 0.664 91 V HN 0.334 nan 8.190 nan 0.000 0.453 92 L N -0.675 120.489 121.223 -0.099 0.000 2.093 92 L HA -0.071 4.268 4.340 -0.001 0.000 0.208 92 L C 1.054 177.640 176.870 -0.474 0.000 1.085 92 L CA 1.170 55.829 54.840 -0.303 0.000 0.755 92 L CB -0.427 41.395 42.059 -0.394 0.000 0.904 92 L HN 0.460 nan 8.230 nan 0.000 0.435 93 H N -0.545 118.542 119.070 0.028 0.000 2.317 93 H HA 0.296 4.851 4.556 -0.001 0.000 0.231 93 H C -2.268 173.084 175.328 0.039 0.000 1.442 93 H CA -2.138 53.931 56.048 0.034 0.000 1.336 93 H CB 0.020 29.804 29.762 0.037 0.000 1.533 93 H HN 0.044 nan 8.280 nan 0.000 0.522 94 P HA 0.054 nan 4.420 nan 0.000 0.265 94 P C 1.242 178.599 177.300 0.096 0.000 1.193 94 P CA 1.117 64.267 63.100 0.082 0.000 0.765 94 P CB 0.843 32.578 31.700 0.058 0.000 0.823 95 G N 2.242 111.097 108.800 0.092 0.000 2.238 95 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.217 95 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.217 95 G C 0.192 175.151 174.900 0.098 0.000 0.996 95 G CA 0.080 45.233 45.100 0.089 0.000 0.632 95 G HN 0.694 nan 8.290 nan 0.000 0.503 96 I N 1.273 121.908 120.570 0.109 0.000 2.662 96 I HA 0.721 4.890 4.170 -0.001 0.000 0.291 96 I C 0.898 177.071 176.117 0.095 0.000 1.046 96 I CA -0.144 61.222 61.300 0.110 0.000 1.361 96 I CB 1.278 39.342 38.000 0.106 0.000 1.429 96 I HN 0.386 nan 8.210 nan 0.000 0.558 97 S N 3.685 119.448 115.700 0.105 0.000 2.589 97 S HA 0.174 4.643 4.470 -0.001 0.000 0.265 97 S C 0.999 175.602 174.600 0.005 0.000 1.342 97 S CA -0.552 57.665 58.200 0.028 0.000 1.005 97 S CB 1.521 64.691 63.200 -0.049 0.000 0.909 97 S HN 0.582 nan 8.310 nan 0.000 0.555 98 V N 1.014 120.902 119.914 -0.044 0.000 2.453 98 V HA -0.107 4.013 4.120 -0.001 0.000 0.247 98 V C 1.985 178.054 176.094 -0.041 0.000 1.048 98 V CA 1.843 64.134 62.300 -0.015 0.000 1.049 98 V CB -1.489 30.335 31.823 0.001 0.000 0.672 98 V HN 0.932 nan 8.190 nan 0.000 0.457 99 Y N 1.534 121.696 120.300 -0.231 0.000 2.165 99 Y HA -0.267 4.282 4.550 -0.001 0.000 0.286 99 Y C 2.463 178.265 175.900 -0.163 0.000 1.155 99 Y CA 2.128 60.047 58.100 -0.301 0.000 1.164 99 Y CB -0.163 38.109 38.460 -0.314 0.000 0.978 99 Y HN 0.318 nan 8.280 nan 0.000 0.513 100 D N -0.165 120.331 120.400 0.160 0.000 2.144 100 D HA -0.153 4.486 4.640 -0.001 0.000 0.200 100 D C 2.200 178.487 176.300 -0.023 0.000 0.978 100 D CA 1.371 55.483 54.000 0.188 0.000 0.833 100 D CB -0.437 40.562 40.800 0.331 0.000 0.961 100 D HN 0.490 nan 8.370 nan 0.000 0.470 101 A N -0.016 122.781 122.820 -0.039 0.000 1.968 101 A HA -0.161 4.158 4.320 -0.001 0.000 0.217 101 A C 2.068 179.550 177.584 -0.170 0.000 1.169 101 A CA 0.794 52.798 52.037 -0.056 0.000 0.638 101 A CB -0.724 18.271 19.000 -0.008 0.000 0.812 101 A HN 0.300 nan 8.150 nan 0.000 0.446 102 Y N -0.778 119.263 120.300 -0.432 0.000 2.286 102 Y HA -0.101 4.448 4.550 -0.001 0.000 0.293 102 Y C 2.410 177.820 175.900 -0.815 0.000 1.124 102 Y CA 1.927 59.650 58.100 -0.627 0.000 1.178 102 Y CB 0.058 38.065 38.460 -0.755 0.000 1.010 102 Y HN 0.459 nan 8.280 nan 0.000 0.536 103 H N -2.380 116.260 119.070 -0.717 0.000 2.557 103 H HA 0.126 4.682 4.556 -0.001 0.000 0.281 103 H C 0.220 175.060 175.328 -0.813 0.000 0.990 103 H CA 0.806 56.255 56.048 -0.998 0.000 1.278 103 H CB 0.236 28.953 29.762 -1.741 0.000 1.451 103 H HN 0.287 nan 8.280 nan 0.000 0.516 104 F N 0.549 120.475 119.950 -0.039 0.000 2.764 104 F HA 0.458 4.985 4.527 -0.001 0.000 0.310 104 F C 1.007 176.768 175.800 -0.066 0.000 1.124 104 F CA -1.054 56.927 58.000 -0.032 0.000 1.252 104 F CB -0.207 38.797 39.000 0.008 0.000 1.010 104 F HN -0.085 nan 8.300 nan 0.000 0.518 105 A N 0.487 123.300 122.820 -0.013 0.000 2.555 105 A HA 0.073 4.393 4.320 -0.001 0.000 0.233 105 A C 1.695 179.273 177.584 -0.009 0.000 1.060 105 A CA -0.023 51.994 52.037 -0.032 0.000 0.759 105 A CB 0.393 19.331 19.000 -0.103 0.000 0.995 105 A HN 0.350 nan 8.150 nan 0.000 0.506 106 K N 1.087 121.489 120.400 0.003 0.000 2.217 106 K HA 0.096 4.415 4.320 -0.001 0.000 0.202 106 K C 0.798 177.392 176.600 -0.009 0.000 1.051 106 K CA 1.332 57.623 56.287 0.006 0.000 0.952 106 K CB -0.085 32.427 32.500 0.021 0.000 0.736 106 K HN 0.823 nan 8.250 nan 0.000 0.453 107 A N 0.334 123.143 122.820 -0.018 0.000 2.301 107 A HA 0.652 4.972 4.320 -0.001 0.000 0.298 107 A C -0.493 177.047 177.584 -0.074 0.000 1.185 107 A CA -0.436 51.581 52.037 -0.034 0.000 0.830 107 A CB 0.736 19.726 19.000 -0.017 0.000 1.112 107 A HN 0.290 nan 8.150 nan 0.000 0.508 108 A N 4.873 127.645 122.820 -0.080 0.000 2.454 108 A HA 0.534 4.854 4.320 -0.001 0.000 0.260 108 A C -1.100 176.366 177.584 -0.197 0.000 1.106 108 A CA -1.224 50.738 52.037 -0.126 0.000 0.780 108 A CB -0.093 18.856 19.000 -0.085 0.000 1.044 108 A HN 0.643 nan 8.150 nan 0.000 0.498 109 P HA -0.193 nan 4.420 nan 0.000 0.218 109 P C 1.333 178.326 177.300 -0.511 0.000 1.146 109 P CA 1.910 64.619 63.100 -0.651 0.000 0.813 109 P CB -0.023 30.840 31.700 -1.395 0.000 0.778 110 S N -1.606 113.913 115.700 -0.302 0.000 2.522 110 S HA -0.026 4.443 4.470 -0.001 0.000 0.227 110 S C 1.660 176.237 174.600 -0.038 0.000 0.986 110 S CA 0.401 58.558 58.200 -0.071 0.000 0.929 110 S CB -0.598 62.613 63.200 0.018 0.000 0.769 110 S HN 0.055 nan 8.310 nan 0.000 0.529 111 Q N 0.117 119.880 119.800 -0.063 0.000 2.319 111 Q HA 0.290 4.629 4.340 -0.001 0.000 0.202 111 Q C -0.518 175.456 176.000 -0.044 0.000 0.896 111 Q CA -0.248 55.527 55.803 -0.047 0.000 0.942 111 Q CB -0.377 28.327 28.738 -0.057 0.000 1.083 111 Q HN 0.758 nan 8.270 nan 0.000 0.510 112 Y N 2.042 122.264 120.300 -0.128 0.000 2.717 112 Y HA -0.044 4.505 4.550 -0.001 0.000 0.330 112 Y C -0.312 175.536 175.900 -0.087 0.000 1.217 112 Y CA 0.260 58.293 58.100 -0.112 0.000 1.506 112 Y CB 0.430 38.817 38.460 -0.121 0.000 1.268 112 Y HN -0.076 nan 8.280 nan 0.000 0.561 113 D N 5.334 125.231 120.400 -0.839 0.000 2.440 113 D HA 0.070 4.710 4.640 -0.001 0.000 0.252 113 D C 0.178 176.071 176.300 -0.679 0.000 1.180 113 D CA -0.458 53.217 54.000 -0.542 0.000 0.894 113 D CB 0.196 40.795 40.800 -0.335 0.000 1.111 113 D HN 0.583 nan 8.370 nan 0.000 0.544 114 Y N 4.154 124.145 120.300 -0.515 0.000 2.081 114 Y HA -0.265 4.284 4.550 -0.002 0.000 0.280 114 Y C 1.921 177.721 175.900 -0.168 0.000 1.163 114 Y CA 1.639 59.601 58.100 -0.231 0.000 1.135 114 Y CB 0.197 38.582 38.460 -0.125 0.000 0.970 114 Y HN 0.361 nan 8.280 nan 0.000 0.498 115 R N -0.094 120.371 120.500 -0.059 0.000 2.117 115 R HA -0.158 4.181 4.340 -0.001 0.000 0.243 115 R C 2.412 178.607 176.300 -0.176 0.000 1.143 115 R CA 1.691 57.751 56.100 -0.067 0.000 0.968 115 R CB -1.314 28.969 30.300 -0.028 0.000 0.863 115 R HN 0.567 nan 8.270 nan 0.000 0.444 116 S N -1.519 114.049 115.700 -0.221 0.000 2.502 116 S HA 0.141 4.611 4.470 -0.001 0.000 0.215 116 S C 1.760 176.215 174.600 -0.242 0.000 1.009 116 S CA -0.103 57.975 58.200 -0.203 0.000 0.908 116 S CB 0.314 63.415 63.200 -0.164 0.000 0.801 116 S HN 0.144 nan 8.310 nan 0.000 0.505 117 M N 2.369 121.760 119.600 -0.348 0.000 2.331 117 M HA 0.234 4.713 4.480 -0.001 0.000 0.266 117 M C 0.186 176.371 176.300 -0.193 0.000 1.055 117 M CA -0.233 54.891 55.300 -0.293 0.000 1.048 117 M CB 0.143 32.474 32.600 -0.448 0.000 1.460 117 M HN 0.389 nan 8.290 nan 0.000 0.519 118 N N 2.112 120.603 118.700 -0.347 0.000 2.412 118 N HA 0.032 4.772 4.740 -0.001 0.000 0.258 118 N C -0.927 174.483 175.510 -0.167 0.000 1.236 118 N CA 0.683 53.514 53.050 -0.365 0.000 0.882 118 N CB 0.879 38.664 38.487 -1.170 0.000 1.066 118 N HN 0.257 nan 8.380 nan 0.000 0.465 119 M N 1.772 121.369 119.600 -0.005 0.000 2.423 119 M HA 0.177 4.656 4.480 -0.001 0.000 0.335 119 M C 1.079 177.325 176.300 -0.090 0.000 1.177 119 M CA -0.890 54.397 55.300 -0.022 0.000 1.038 119 M CB 1.643 34.263 32.600 0.032 0.000 1.641 119 M HN 0.412 nan 8.290 nan 0.000 0.455 120 K N 0.645 120.986 120.400 -0.098 0.000 2.365 120 K HA 0.071 4.390 4.320 -0.001 0.000 0.197 120 K C 0.076 176.648 176.600 -0.047 0.000 1.042 120 K CA 0.818 57.033 56.287 -0.119 0.000 0.987 120 K CB 0.129 32.580 32.500 -0.081 0.000 0.779 120 K HN 0.623 nan 8.250 nan 0.000 0.484 121 Q N 0.818 120.618 119.800 0.000 0.000 2.347 121 Q HA 0.348 4.687 4.340 -0.001 0.000 0.262 121 Q C -0.329 175.710 176.000 0.065 0.000 0.980 121 Q CA -0.189 55.637 55.803 0.039 0.000 0.867 121 Q CB 1.497 30.254 28.738 0.032 0.000 1.242 121 Q HN 0.088 nan 8.270 nan 0.000 0.453 122 M N 0.415 120.065 119.600 0.084 0.000 2.283 122 M HA 0.151 4.630 4.480 -0.001 0.000 0.314 122 M C 1.278 177.617 176.300 0.065 0.000 1.153 122 M CA -0.144 55.198 55.300 0.070 0.000 1.084 122 M CB 1.209 33.826 32.600 0.027 0.000 1.468 122 M HN 0.610 nan 8.290 nan 0.000 0.474 123 S N -0.632 115.099 115.700 0.051 0.000 2.470 123 S HA 0.210 4.680 4.470 -0.001 0.000 0.222 123 S C 1.387 176.040 174.600 0.090 0.000 1.024 123 S CA 0.391 58.630 58.200 0.065 0.000 0.931 123 S CB 0.014 63.247 63.200 0.054 0.000 0.791 123 S HN 1.160 nan 8.310 nan 0.000 0.513 124 G N 1.418 110.277 108.800 0.099 0.000 2.176 124 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.253 124 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.253 124 G C 0.093 175.079 174.900 0.142 0.000 0.979 124 G CA 0.213 45.416 45.100 0.172 0.000 0.641 124 G HN 0.586 nan 8.290 nan 0.000 0.530 125 N N -0.228 118.528 118.700 0.094 0.000 2.476 125 N HA 0.436 5.175 4.740 -0.001 0.000 0.287 125 N C 2.205 177.760 175.510 0.074 0.000 1.262 125 N CA 0.346 53.443 53.050 0.078 0.000 0.980 125 N CB 1.267 39.789 38.487 0.058 0.000 1.163 125 N HN 0.568 nan 8.380 nan 0.000 0.592 126 V N -1.477 118.468 119.914 0.052 0.000 2.867 126 V HA -0.125 3.994 4.120 -0.001 0.000 0.260 126 V C 1.871 178.023 176.094 0.096 0.000 1.099 126 V CA 2.158 64.485 62.300 0.045 0.000 1.122 126 V CB -1.681 30.132 31.823 -0.016 0.000 0.708 126 V HN 0.786 nan 8.190 nan 0.000 0.490 127 T N -3.103 111.527 114.554 0.126 0.000 3.055 127 T HA -0.095 4.255 4.350 -0.001 0.000 0.265 127 T C 1.707 176.514 174.700 0.178 0.000 1.111 127 T CA 1.337 63.606 62.100 0.281 0.000 1.118 127 T CB -0.717 68.265 68.868 0.190 0.000 0.909 127 T HN 0.520 nan 8.240 nan 0.000 0.501 128 T N 3.011 117.584 114.554 0.031 0.000 2.720 128 T HA -0.039 4.311 4.350 -0.001 0.000 0.268 128 T C -0.555 174.007 174.700 -0.231 0.000 1.037 128 T CA 1.402 63.414 62.100 -0.146 0.000 1.144 128 T CB -1.438 67.261 68.868 -0.281 0.000 0.864 128 T HN 0.394 nan 8.240 nan 0.000 0.444 129 P HA 0.011 nan 4.420 nan 0.000 0.217 129 P C 1.312 178.554 177.300 -0.096 0.000 1.148 129 P CA 0.958 64.030 63.100 -0.047 0.000 0.828 129 P CB -0.201 31.512 31.700 0.022 0.000 0.783 130 I N -2.061 118.420 120.570 -0.147 0.000 2.716 130 I HA -0.106 4.063 4.170 -0.001 0.000 0.259 130 I C 2.029 178.048 176.117 -0.163 0.000 1.172 130 I CA 0.743 61.910 61.300 -0.223 0.000 1.478 130 I CB -0.396 37.273 38.000 -0.550 0.000 1.104 130 I HN -0.178 nan 8.210 nan 0.000 0.439 131 V N 1.372 121.208 119.914 -0.129 0.000 2.307 131 V HA -0.237 3.882 4.120 -0.001 0.000 0.245 131 V C 2.835 178.697 176.094 -0.387 0.000 1.045 131 V CA 1.914 64.085 62.300 -0.214 0.000 1.024 131 V CB -0.962 30.781 31.823 -0.133 0.000 0.651 131 V HN 0.456 nan 8.190 nan 0.000 0.449 132 A N 0.009 122.658 122.820 -0.286 0.000 1.917 132 A HA -0.250 4.070 4.320 -0.001 0.000 0.219 132 A C 2.189 179.504 177.584 -0.448 0.000 1.182 132 A CA 2.285 54.126 52.037 -0.326 0.000 0.633 132 A CB -0.655 18.173 19.000 -0.285 0.000 0.819 132 A HN 0.452 nan 8.150 nan 0.000 0.448 133 L N -0.275 120.816 121.223 -0.219 0.000 2.042 133 L HA -0.097 4.242 4.340 -0.001 0.000 0.210 133 L C 2.711 179.436 176.870 -0.242 0.000 1.076 133 L CA 2.186 56.970 54.840 -0.095 0.000 0.749 133 L CB -0.827 41.184 42.059 -0.080 0.000 0.893 133 L HN 0.365 nan 8.230 nan 0.000 0.432 134 A N -1.279 121.319 122.820 -0.369 0.000 1.940 134 A HA -0.282 4.037 4.320 -0.001 0.000 0.219 134 A C 2.102 179.451 177.584 -0.391 0.000 1.176 134 A CA 2.064 53.796 52.037 -0.508 0.000 0.631 134 A CB -1.125 17.798 19.000 -0.129 0.000 0.814 134 A HN 0.737 nan 8.150 nan 0.000 0.446 135 H N -3.595 115.379 119.070 -0.160 0.000 2.462 135 H HA -0.074 4.481 4.556 -0.001 0.000 0.292 135 H C 1.889 177.073 175.328 -0.240 0.000 1.049 135 H CA 1.340 57.250 56.048 -0.231 0.000 1.334 135 H CB -0.134 29.328 29.762 -0.499 0.000 1.404 135 H HN 0.706 nan 8.280 nan 0.000 0.544 136 Y N 1.389 121.672 120.300 -0.027 0.000 2.163 136 Y HA -0.185 4.365 4.550 -0.000 0.000 0.288 136 Y C 1.963 177.814 175.900 -0.082 0.000 1.136 136 Y CA 1.195 59.383 58.100 0.146 0.000 1.147 136 Y CB -0.293 38.349 38.460 0.303 0.000 0.987 136 Y HN 0.063 nan 8.280 nan 0.000 0.509 137 L N -1.570 119.443 121.223 -0.350 0.000 2.093 137 L HA -0.203 4.136 4.340 -0.001 0.000 0.208 137 L C 1.516 178.023 176.870 -0.605 0.000 1.085 137 L CA 1.125 55.520 54.840 -0.741 0.000 0.755 137 L CB -0.404 40.719 42.059 -1.559 0.000 0.904 137 L HN 0.416 nan 8.230 nan 0.000 0.435 138 W N -1.968 119.172 121.300 -0.267 0.000 2.413 138 W HA 0.333 4.992 4.660 -0.001 0.000 0.288 138 W C 1.858 178.297 176.519 -0.134 0.000 0.958 138 W CA 0.291 57.434 57.345 -0.337 0.000 1.333 138 W CB -0.714 28.255 29.460 -0.818 0.000 1.002 138 W HN 0.007 nan 8.180 nan 0.000 0.562 139 G N 1.362 110.232 108.800 0.117 0.000 2.848 139 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.208 139 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.208 139 G C 0.753 175.699 174.900 0.077 0.000 1.152 139 G CA 0.329 45.537 45.100 0.179 0.000 0.789 139 G HN 0.125 nan 8.290 nan 0.000 0.531 140 N N -0.456 118.277 118.700 0.055 0.000 2.678 140 N HA -0.221 4.518 4.740 -0.001 0.000 0.249 140 N C 1.490 177.028 175.510 0.046 0.000 1.119 140 N CA 1.696 54.773 53.050 0.045 0.000 0.718 140 N CB -1.378 37.147 38.487 0.062 0.000 1.060 140 N HN 1.027 nan 8.380 nan 0.000 0.552 141 G N -2.178 106.658 108.800 0.060 0.000 2.157 141 G HA2 -0.159 3.801 3.960 -0.001 0.000 0.248 141 G HA3 -0.159 3.801 3.960 -0.001 0.000 0.248 141 G C 0.306 175.267 174.900 0.101 0.000 0.979 141 G CA 0.827 46.003 45.100 0.127 0.000 0.650 141 G HN 1.130 nan 8.290 nan 0.000 0.529 142 A N -0.120 122.707 122.820 0.011 0.000 2.483 142 A HA 0.555 4.874 4.320 -0.001 0.000 0.238 142 A C 0.548 178.114 177.584 -0.030 0.000 1.070 142 A CA 0.676 52.699 52.037 -0.024 0.000 0.770 142 A CB 0.279 19.237 19.000 -0.070 0.000 1.008 142 A HN 0.614 nan 8.150 nan 0.000 0.497 143 E N 0.681 120.891 120.200 0.017 0.000 2.373 143 E HA 0.268 4.617 4.350 -0.001 0.000 0.267 143 E C -0.047 176.552 176.600 -0.001 0.000 1.032 143 E CA -0.178 56.266 56.400 0.075 0.000 0.889 143 E CB 0.444 30.180 29.700 0.060 0.000 0.984 143 E HN 0.565 nan 8.360 nan 0.000 0.425 144 R N 1.279 121.825 120.500 0.076 0.000 2.919 144 R HA 0.541 4.881 4.340 -0.001 0.000 0.260 144 R C -0.752 175.616 176.300 0.114 0.000 1.067 144 R CA -0.839 55.270 56.100 0.014 0.000 1.003 144 R CB 1.629 31.907 30.300 -0.036 0.000 1.192 144 R HN 0.671 nan 8.270 nan 0.000 0.488 145 S N -1.379 114.381 115.700 0.100 0.000 2.618 145 S HA 0.678 5.147 4.470 -0.001 0.000 0.277 145 S C -1.176 173.513 174.600 0.149 0.000 1.138 145 S CA -0.794 57.487 58.200 0.135 0.000 0.844 145 S CB 2.067 65.322 63.200 0.093 0.000 1.127 145 S HN 0.349 nan 8.310 nan 0.000 0.474 146 V N 1.786 121.805 119.914 0.176 0.000 2.777 146 V HA 0.498 4.617 4.120 -0.001 0.000 0.306 146 V C -1.179 175.006 176.094 0.151 0.000 1.112 146 V CA -0.764 61.642 62.300 0.177 0.000 0.917 146 V CB 1.871 33.855 31.823 0.268 0.000 1.018 146 V HN 1.078 nan 8.190 nan 0.000 0.426 147 N N 4.955 123.728 118.700 0.121 0.000 2.470 147 N HA 0.124 4.864 4.740 -0.001 0.000 0.268 147 N C 1.236 176.810 175.510 0.106 0.000 1.136 147 N CA 0.148 53.260 53.050 0.102 0.000 0.961 147 N CB 1.392 39.928 38.487 0.082 0.000 1.067 147 N HN 0.895 nan 8.380 nan 0.000 0.468 148 I N 3.669 124.297 120.570 0.096 0.000 2.367 148 I HA -0.338 3.832 4.170 -0.001 0.000 0.256 148 I C 1.735 177.902 176.117 0.083 0.000 1.132 148 I CA 1.491 62.842 61.300 0.085 0.000 1.397 148 I CB 0.055 38.098 38.000 0.072 0.000 1.074 148 I HN 0.678 nan 8.210 nan 0.000 0.435 149 A N -0.159 122.711 122.820 0.082 0.000 2.239 149 A HA -0.064 4.256 4.320 -0.001 0.000 0.209 149 A C 1.442 179.081 177.584 0.091 0.000 1.171 149 A CA 0.960 53.047 52.037 0.084 0.000 0.768 149 A CB -0.429 18.618 19.000 0.079 0.000 0.790 149 A HN 0.512 nan 8.150 nan 0.000 0.478 150 N N -0.487 118.273 118.700 0.100 0.000 2.184 150 N HA 0.143 4.882 4.740 -0.001 0.000 0.206 150 N C 1.010 176.595 175.510 0.125 0.000 1.151 150 N CA 0.437 53.552 53.050 0.108 0.000 0.878 150 N CB 0.404 38.957 38.487 0.110 0.000 1.014 150 N HN 0.762 nan 8.380 nan 0.000 0.512 151 I N -3.802 116.840 120.570 0.120 0.000 4.018 151 I HA 0.419 4.588 4.170 -0.001 0.000 0.337 151 I C 0.772 176.961 176.117 0.120 0.000 1.327 151 I CA -0.105 61.266 61.300 0.118 0.000 1.100 151 I CB 0.077 38.124 38.000 0.079 0.000 1.025 151 I HN -0.067 nan 8.210 nan 0.000 0.396 152 G N 2.791 111.672 108.800 0.136 0.000 2.225 152 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.264 152 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.264 152 G C -0.031 175.025 174.900 0.259 0.000 1.060 152 G CA 0.003 45.206 45.100 0.171 0.000 0.833 152 G HN 0.436 nan 8.290 nan 0.000 0.498 153 L N -0.331 121.025 121.223 0.221 0.000 2.499 153 L HA 0.253 4.593 4.340 -0.001 0.000 0.273 153 L C 0.831 177.812 176.870 0.185 0.000 1.195 153 L CA 0.619 55.620 54.840 0.268 0.000 0.882 153 L CB 0.528 42.667 42.059 0.133 0.000 1.133 153 L HN 0.183 nan 8.230 nan 0.000 0.483 154 K N 5.139 125.612 120.400 0.122 0.000 2.483 154 K HA 0.502 4.821 4.320 -0.001 0.000 0.256 154 K C -1.115 175.458 176.600 -0.045 0.000 0.961 154 K CA -0.704 55.523 56.287 -0.101 0.000 0.873 154 K CB 2.058 34.307 32.500 -0.418 0.000 1.107 154 K HN 0.329 nan 8.250 nan 0.000 0.432 155 I N 2.361 122.945 120.570 0.023 0.000 2.336 155 I HA 0.184 4.353 4.170 -0.001 0.000 0.292 155 I C 0.068 176.217 176.117 0.052 0.000 0.991 155 I CA -0.538 60.799 61.300 0.062 0.000 1.227 155 I CB 1.356 39.396 38.000 0.068 0.000 1.366 155 I HN 0.456 nan 8.210 nan 0.000 0.466 156 S N 8.694 124.423 115.700 0.049 0.000 2.420 156 S HA 0.314 4.783 4.470 -0.001 0.000 0.313 156 S C -1.645 172.931 174.600 -0.039 0.000 1.079 156 S CA -1.002 57.224 58.200 0.044 0.000 1.104 156 S CB 1.322 64.545 63.200 0.038 0.000 0.969 156 S HN 0.432 nan 8.310 nan 0.000 0.471 157 P HA -0.046 nan 4.420 nan 0.000 0.220 157 P C 1.353 178.449 177.300 -0.340 0.000 1.148 157 P CA 0.885 63.827 63.100 -0.263 0.000 0.803 157 P CB 0.065 31.642 31.700 -0.205 0.000 0.782 158 M N -0.978 118.495 119.600 -0.212 0.000 2.460 158 M HA -0.090 4.390 4.480 -0.001 0.000 0.263 158 M C 1.299 177.502 176.300 -0.161 0.000 1.071 158 M CA 1.498 56.671 55.300 -0.212 0.000 1.096 158 M CB -0.913 31.644 32.600 -0.072 0.000 1.408 158 M HN 0.014 nan 8.290 nan 0.000 0.463 159 K N -0.138 120.183 120.400 -0.132 0.000 2.374 159 K HA 0.283 4.603 4.320 -0.001 0.000 0.196 159 K C 0.144 176.657 176.600 -0.145 0.000 1.023 159 K CA 0.031 56.262 56.287 -0.093 0.000 1.103 159 K CB 0.528 33.020 32.500 -0.014 0.000 0.848 159 K HN 0.258 nan 8.250 nan 0.000 0.528 160 I N 2.192 122.594 120.570 -0.280 0.000 2.297 160 I HA 0.018 4.187 4.170 -0.001 0.000 0.291 160 I C 0.814 176.767 176.117 -0.274 0.000 1.033 160 I CA -0.526 60.550 61.300 -0.373 0.000 1.253 160 I CB 1.030 38.608 38.000 -0.703 0.000 1.396 160 I HN 0.054 nan 8.210 nan 0.000 0.476 161 N N 4.190 122.786 118.700 -0.174 0.000 2.049 161 N HA -0.289 4.450 4.740 -0.001 0.000 0.198 161 N C 1.620 177.029 175.510 -0.169 0.000 1.030 161 N CA 1.629 54.594 53.050 -0.141 0.000 0.870 161 N CB -0.157 38.277 38.487 -0.087 0.000 1.045 161 N HN 0.644 nan 8.380 nan 0.000 0.434 162 Q N 0.268 119.966 119.800 -0.170 0.000 2.135 162 Q HA -0.093 4.247 4.340 -0.001 0.000 0.204 162 Q C 2.075 177.939 176.000 -0.226 0.000 0.981 162 Q CA 1.174 56.877 55.803 -0.166 0.000 0.856 162 Q CB -0.028 28.632 28.738 -0.130 0.000 0.902 162 Q HN 0.427 nan 8.270 nan 0.000 0.425 163 I N 0.231 120.616 120.570 -0.309 0.000 2.277 163 I HA -0.224 3.945 4.170 -0.001 0.000 0.243 163 I C 2.560 178.440 176.117 -0.394 0.000 1.094 163 I CA 1.006 62.071 61.300 -0.391 0.000 1.393 163 I CB -0.349 37.323 38.000 -0.548 0.000 1.078 163 I HN 0.169 nan 8.210 nan 0.000 0.417 164 K N 1.116 121.307 120.400 -0.349 0.000 2.074 164 K HA -0.258 4.061 4.320 -0.001 0.000 0.209 164 K C 1.668 178.114 176.600 -0.257 0.000 1.048 164 K CA 2.125 58.229 56.287 -0.305 0.000 0.926 164 K CB -0.049 32.318 32.500 -0.222 0.000 0.713 164 K HN 0.210 nan 8.250 nan 0.000 0.444 165 D N 0.594 120.862 120.400 -0.220 0.000 2.084 165 D HA -0.141 4.498 4.640 -0.001 0.000 0.194 165 D C 1.951 178.122 176.300 -0.216 0.000 0.990 165 D CA 1.345 55.234 54.000 -0.185 0.000 0.826 165 D CB -0.228 40.479 40.800 -0.155 0.000 0.971 165 D HN 0.274 nan 8.370 nan 0.000 0.453 166 I N 0.754 121.168 120.570 -0.261 0.000 2.151 166 I HA -0.274 3.896 4.170 -0.001 0.000 0.243 166 I C 2.423 178.355 176.117 -0.309 0.000 1.080 166 I CA 0.931 62.031 61.300 -0.334 0.000 1.339 166 I CB -0.285 37.485 38.000 -0.383 0.000 1.039 166 I HN -0.019 nan 8.210 nan 0.000 0.409 167 I N 0.455 120.835 120.570 -0.317 0.000 2.179 167 I HA -0.269 3.900 4.170 -0.001 0.000 0.242 167 I C 2.414 178.418 176.117 -0.188 0.000 1.088 167 I CA 1.309 62.431 61.300 -0.297 0.000 1.357 167 I CB -0.426 37.265 38.000 -0.515 0.000 1.051 167 I HN 0.162 nan 8.210 nan 0.000 0.409 168 K N 0.746 121.038 120.400 -0.180 0.000 2.283 168 K HA -0.064 4.255 4.320 -0.001 0.000 0.202 168 K C 2.185 178.723 176.600 -0.103 0.000 1.048 168 K CA 1.500 57.715 56.287 -0.119 0.000 0.948 168 K CB -0.391 32.043 32.500 -0.110 0.000 0.742 168 K HN 0.450 nan 8.250 nan 0.000 0.458 169 S N -0.365 115.256 115.700 -0.133 0.000 2.453 169 S HA 0.001 4.470 4.470 -0.001 0.000 0.231 169 S C 1.537 176.083 174.600 -0.091 0.000 1.005 169 S CA 0.923 59.051 58.200 -0.119 0.000 0.949 169 S CB -0.190 62.912 63.200 -0.163 0.000 0.774 169 S HN 0.402 nan 8.310 nan 0.000 0.510 170 G N 0.734 109.484 108.800 -0.083 0.000 2.141 170 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.231 170 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.231 170 G C 0.182 175.069 174.900 -0.023 0.000 0.984 170 G CA 0.074 45.152 45.100 -0.037 0.000 0.660 170 G HN 1.491 nan 8.290 nan 0.000 0.525 171 V N -2.006 117.865 119.914 -0.072 0.000 3.185 171 V HA 0.810 4.929 4.120 -0.001 0.000 0.305 171 V C 0.647 176.818 176.094 0.127 0.000 1.090 171 V CA -0.599 61.688 62.300 -0.021 0.000 1.107 171 V CB 1.859 33.534 31.823 -0.246 0.000 1.061 171 V HN 0.726 nan 8.190 nan 0.000 0.480 172 V N 2.642 122.741 119.914 0.308 0.000 2.668 172 V HA 0.927 5.046 4.120 -0.001 0.000 0.304 172 V C 0.459 176.745 176.094 0.321 0.000 1.071 172 V CA 0.640 63.121 62.300 0.302 0.000 0.894 172 V CB 0.914 32.829 31.823 0.154 0.000 1.008 172 V HN 1.784 nan 8.190 nan 0.000 0.425 173 G N 3.799 112.711 108.800 0.185 0.000 2.278 173 G HA2 0.186 4.145 3.960 -0.001 0.000 0.265 173 G HA3 0.186 4.145 3.960 -0.001 0.000 0.265 173 G C -0.625 173.963 174.900 -0.520 0.000 1.329 173 G CA -0.161 44.804 45.100 -0.224 0.000 1.017 173 G HN 0.688 nan 8.290 nan 0.000 0.472 174 T N 0.867 114.956 114.554 -0.776 0.000 2.771 174 T HA 0.673 5.023 4.350 -0.001 0.000 0.281 174 T C -1.075 173.149 174.700 -0.793 0.000 0.982 174 T CA 0.052 61.827 62.100 -0.543 0.000 0.978 174 T CB 0.860 69.574 68.868 -0.256 0.000 0.930 174 T HN 0.509 nan 8.240 nan 0.000 0.447 175 F N 3.335 123.318 119.950 0.054 0.000 2.536 175 F HA 0.448 4.974 4.527 -0.001 0.000 0.322 175 F C -2.469 173.370 175.800 0.065 0.000 1.144 175 F CA -2.907 55.120 58.000 0.046 0.000 0.924 175 F CB 1.634 40.651 39.000 0.029 0.000 1.181 175 F HN 0.296 nan 8.300 nan 0.000 0.438 176 P HA 0.215 nan 4.420 nan 0.000 0.271 176 P C -0.758 176.641 177.300 0.166 0.000 1.216 176 P CA -0.176 63.015 63.100 0.152 0.000 0.771 176 P CB 1.228 32.990 31.700 0.104 0.000 0.864 177 V N 2.802 122.829 119.914 0.188 0.000 2.555 177 V HA 0.538 4.657 4.120 -0.001 0.000 0.302 177 V C 0.102 176.280 176.094 0.141 0.000 1.038 177 V CA -0.171 62.222 62.300 0.154 0.000 0.887 177 V CB 1.754 33.693 31.823 0.193 0.000 0.991 177 V HN 0.575 nan 8.190 nan 0.000 0.434 178 S N 3.019 118.775 115.700 0.093 0.000 2.673 178 S HA 0.645 5.115 4.470 -0.001 0.000 0.256 178 S C -0.711 173.939 174.600 0.083 0.000 1.141 178 S CA -0.247 58.013 58.200 0.101 0.000 1.109 178 S CB 1.107 64.362 63.200 0.091 0.000 1.101 178 S HN 1.000 nan 8.310 nan 0.000 0.471 179 T N 2.888 117.504 114.554 0.103 0.000 2.843 179 T HA 0.645 4.995 4.350 -0.001 0.000 0.302 179 T C -1.883 172.923 174.700 0.178 0.000 1.232 179 T CA -0.739 61.416 62.100 0.093 0.000 1.009 179 T CB 1.383 70.263 68.868 0.019 0.000 1.254 179 T HN 0.742 nan 8.240 nan 0.000 0.504 180 K N 2.009 122.480 120.400 0.118 0.000 2.259 180 K HA 0.812 5.132 4.320 -0.001 0.000 0.249 180 K C -1.082 175.628 176.600 0.183 0.000 0.942 180 K CA -0.850 55.471 56.287 0.057 0.000 0.816 180 K CB 1.492 33.776 32.500 -0.359 0.000 1.155 180 K HN 0.585 nan 8.250 nan 0.000 0.428 181 F N -2.010 117.882 119.950 -0.097 0.000 2.626 181 F HA 0.479 5.005 4.527 -0.001 0.000 0.311 181 F C -0.914 174.876 175.800 -0.017 0.000 1.088 181 F CA -1.217 56.746 58.000 -0.061 0.000 0.949 181 F CB 1.724 40.704 39.000 -0.034 0.000 1.322 181 F HN 0.339 nan 8.300 nan 0.000 0.461 182 T N 1.236 115.822 114.554 0.054 0.000 2.889 182 T HA 0.217 4.566 4.350 -0.001 0.000 0.291 182 T C -1.232 173.552 174.700 0.141 0.000 0.995 182 T CA -0.139 61.967 62.100 0.010 0.000 1.092 182 T CB 0.181 69.059 68.868 0.017 0.000 0.954 182 T HN 0.686 nan 8.240 nan 0.000 0.506 183 H N 1.090 120.133 119.070 -0.046 0.000 2.840 183 H HA 0.533 5.088 4.556 -0.001 0.000 0.340 183 H C -1.244 174.089 175.328 0.008 0.000 1.004 183 H CA -0.763 55.311 56.048 0.042 0.000 1.288 183 H CB 1.216 30.982 29.762 0.007 0.000 1.607 183 H HN 0.724 nan 8.280 nan 0.000 0.522 184 A N 4.253 126.882 122.820 -0.319 0.000 2.478 184 A HA 0.178 4.497 4.320 -0.001 0.000 0.327 184 A C 1.467 178.830 177.584 -0.368 0.000 1.431 184 A CA -0.055 51.832 52.037 -0.249 0.000 1.014 184 A CB -0.267 18.649 19.000 -0.140 0.000 1.143 184 A HN 0.872 nan 8.150 nan 0.000 0.532 185 T N 0.211 114.558 114.554 -0.345 0.000 2.788 185 T HA -0.126 4.224 4.350 -0.001 0.000 0.268 185 T C 1.814 176.152 174.700 -0.604 0.000 1.044 185 T CA 1.650 63.469 62.100 -0.469 0.000 1.139 185 T CB -0.442 68.234 68.868 -0.322 0.000 0.867 185 T HN 0.710 nan 8.240 nan 0.000 0.454 186 G N 1.120 109.708 108.800 -0.355 0.000 2.535 186 G HA2 -0.118 3.842 3.960 -0.001 0.000 0.218 186 G HA3 -0.118 3.842 3.960 -0.001 0.000 0.218 186 G C 1.142 175.917 174.900 -0.208 0.000 1.122 186 G CA 0.633 45.577 45.100 -0.261 0.000 0.769 186 G HN 0.435 nan 8.290 nan 0.000 0.549 187 D N -0.852 119.435 120.400 -0.189 0.000 2.219 187 D HA -0.036 4.603 4.640 -0.001 0.000 0.205 187 D C 1.599 177.931 176.300 0.052 0.000 0.970 187 D CA 0.997 54.977 54.000 -0.034 0.000 0.851 187 D CB 0.020 40.850 40.800 0.050 0.000 0.943 187 D HN 0.729 nan 8.370 nan 0.000 0.488 188 Y N -3.324 116.951 120.300 -0.042 0.000 2.563 188 Y HA 0.351 4.901 4.550 -0.001 0.000 0.273 188 Y C -0.224 175.676 175.900 -0.001 0.000 1.034 188 Y CA -0.801 57.292 58.100 -0.012 0.000 1.217 188 Y CB 0.111 38.573 38.460 0.004 0.000 1.380 188 Y HN -0.287 nan 8.280 nan 0.000 0.568 189 N N 1.469 119.846 118.700 -0.538 0.000 2.540 189 N HA 0.165 4.904 4.740 -0.001 0.000 0.275 189 N C 0.032 175.406 175.510 -0.226 0.000 1.053 189 N CA -0.154 52.693 53.050 -0.339 0.000 0.876 189 N CB 2.306 40.483 38.487 -0.517 0.000 1.284 189 N HN 0.199 nan 8.380 nan 0.000 0.518 190 V N 5.129 124.980 119.914 -0.105 0.000 2.871 190 V HA -0.046 4.073 4.120 -0.001 0.000 0.256 190 V C 1.723 177.791 176.094 -0.042 0.000 1.082 190 V CA 1.006 63.261 62.300 -0.074 0.000 1.105 190 V CB -0.329 31.470 31.823 -0.040 0.000 0.713 190 V HN 0.583 nan 8.190 nan 0.000 0.473 191 I N 0.331 120.893 120.570 -0.014 0.000 2.141 191 I HA -0.119 4.050 4.170 -0.001 0.000 0.236 191 I C 2.532 178.707 176.117 0.096 0.000 1.071 191 I CA 2.165 63.506 61.300 0.068 0.000 1.345 191 I CB -1.829 36.227 38.000 0.093 0.000 1.066 191 I HN 0.281 nan 8.210 nan 0.000 0.406 192 T N 0.946 115.487 114.554 -0.022 0.000 2.833 192 T HA -0.077 4.272 4.350 -0.001 0.000 0.269 192 T C 1.920 176.415 174.700 -0.342 0.000 1.054 192 T CA 1.256 63.220 62.100 -0.227 0.000 1.135 192 T CB -0.695 68.056 68.868 -0.196 0.000 0.869 192 T HN 0.535 nan 8.240 nan 0.000 0.466 193 G N 1.245 109.905 108.800 -0.233 0.000 2.442 193 G HA2 -0.086 3.873 3.960 -0.001 0.000 0.219 193 G HA3 -0.086 3.873 3.960 -0.001 0.000 0.219 193 G C 1.807 176.630 174.900 -0.128 0.000 1.141 193 G CA 0.881 45.855 45.100 -0.210 0.000 0.763 193 G HN 0.583 nan 8.290 nan 0.000 0.554 194 A N 0.426 123.222 122.820 -0.040 0.000 1.902 194 A HA 0.028 4.347 4.320 -0.001 0.000 0.217 194 A C 2.206 179.865 177.584 0.125 0.000 1.181 194 A CA 1.846 53.899 52.037 0.026 0.000 0.623 194 A CB -0.534 18.507 19.000 0.069 0.000 0.818 194 A HN 0.823 nan 8.150 nan 0.000 0.443 195 Y N -3.749 116.608 120.300 0.095 0.000 2.498 195 Y HA 0.516 5.065 4.550 -0.001 0.000 0.259 195 Y C 1.544 177.553 175.900 0.182 0.000 1.086 195 Y CA -0.025 58.237 58.100 0.270 0.000 1.287 195 Y CB 0.057 38.753 38.460 0.392 0.000 1.146 195 Y HN 0.051 nan 8.280 nan 0.000 0.523 196 L N 0.049 121.002 121.223 -0.451 0.000 2.362 196 L HA 0.419 4.759 4.340 -0.001 0.000 0.204 196 L C 1.717 178.404 176.870 -0.304 0.000 1.060 196 L CA 0.684 55.277 54.840 -0.412 0.000 0.827 196 L CB -0.237 41.448 42.059 -0.625 0.000 1.027 196 L HN 0.571 nan 8.230 nan 0.000 0.474 197 G N 1.037 109.674 108.800 -0.272 0.000 2.556 197 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.283 197 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.283 197 G C -0.051 174.720 174.900 -0.215 0.000 1.177 197 G CA -0.089 44.889 45.100 -0.203 0.000 0.978 197 G HN 0.330 nan 8.290 nan 0.000 0.554 198 N N 2.072 120.675 118.700 -0.161 0.000 2.442 198 N HA 0.469 5.208 4.740 -0.001 0.000 0.265 198 N C 0.592 176.013 175.510 -0.149 0.000 1.138 198 N CA 0.790 53.763 53.050 -0.128 0.000 0.956 198 N CB 0.527 38.970 38.487 -0.073 0.000 1.067 198 N HN 0.836 nan 8.380 nan 0.000 0.474 199 I N -1.861 118.613 120.570 -0.161 0.000 2.910 199 I HA 0.595 4.764 4.170 -0.001 0.000 0.310 199 I C -0.399 175.718 176.117 0.000 0.000 1.043 199 I CA -0.807 60.369 61.300 -0.207 0.000 1.053 199 I CB 2.126 39.867 38.000 -0.431 0.000 1.242 199 I HN 0.058 nan 8.210 nan 0.000 0.452 200 T N 4.624 119.279 114.554 0.169 0.000 2.779 200 T HA 0.639 4.988 4.350 -0.001 0.000 0.280 200 T C -0.289 174.391 174.700 -0.032 0.000 0.987 200 T CA -0.453 61.659 62.100 0.019 0.000 0.966 200 T CB 1.304 70.211 68.868 0.065 0.000 0.933 200 T HN 0.375 nan 8.240 nan 0.000 0.442 201 L N 2.525 123.515 121.223 -0.389 0.000 2.346 201 L HA 0.665 5.005 4.340 -0.001 0.000 0.274 201 L C -0.098 176.616 176.870 -0.260 0.000 1.007 201 L CA -1.254 53.339 54.840 -0.411 0.000 0.818 201 L CB 1.975 43.561 42.059 -0.789 0.000 1.284 201 L HN 0.414 nan 8.230 nan 0.000 0.424 202 K N 1.154 121.592 120.400 0.064 0.000 2.185 202 K HA 0.520 4.839 4.320 -0.001 0.000 0.269 202 K C -0.757 175.994 176.600 0.251 0.000 0.987 202 K CA -0.157 56.257 56.287 0.211 0.000 0.865 202 K CB 1.789 34.447 32.500 0.263 0.000 1.090 202 K HN 0.523 nan 8.250 nan 0.000 0.450 203 T N 3.060 117.820 114.554 0.344 0.000 2.876 203 T HA 0.495 4.845 4.350 -0.001 0.000 0.289 203 T C -1.552 173.295 174.700 0.246 0.000 1.014 203 T CA -0.644 61.639 62.100 0.305 0.000 0.986 203 T CB 0.740 69.829 68.868 0.368 0.000 1.021 203 T HN 0.696 nan 8.240 nan 0.000 0.458 204 E N 1.632 121.965 120.200 0.222 0.000 2.275 204 E HA 0.672 5.021 4.350 -0.001 0.000 0.270 204 E C -0.110 176.599 176.600 0.181 0.000 0.882 204 E CA -1.051 55.462 56.400 0.188 0.000 0.758 204 E CB 2.167 31.937 29.700 0.118 0.000 1.195 204 E HN 0.898 nan 8.360 nan 0.000 0.419 205 G N 1.009 109.934 108.800 0.208 0.000 2.393 205 G HA2 0.351 4.310 3.960 -0.001 0.000 0.264 205 G HA3 0.351 4.310 3.960 -0.001 0.000 0.264 205 G C -1.256 173.724 174.900 0.134 0.000 1.221 205 G CA -0.537 44.598 45.100 0.059 0.000 0.912 205 G HN 0.326 nan 8.290 nan 0.000 0.483 206 T N 0.702 115.268 114.554 0.021 0.000 2.879 206 T HA 0.554 4.903 4.350 -0.001 0.000 0.290 206 T C -1.211 173.630 174.700 0.234 0.000 0.993 206 T CA -0.232 61.936 62.100 0.113 0.000 0.975 206 T CB 1.715 70.597 68.868 0.024 0.000 0.981 206 T HN 0.631 nan 8.240 nan 0.000 0.439 207 L N 3.623 125.054 121.223 0.347 0.000 2.282 207 L HA 0.639 4.978 4.340 -0.001 0.000 0.288 207 L C -0.293 176.771 176.870 0.323 0.000 1.033 207 L CA 0.201 55.276 54.840 0.391 0.000 0.807 207 L CB 1.269 43.522 42.059 0.323 0.000 1.209 207 L HN 0.592 nan 8.230 nan 0.000 0.423 208 T N 6.787 121.515 114.554 0.290 0.000 2.772 208 T HA 0.596 4.946 4.350 -0.001 0.000 0.288 208 T C -0.208 174.663 174.700 0.285 0.000 0.994 208 T CA -0.124 62.108 62.100 0.219 0.000 0.951 208 T CB 0.430 69.374 68.868 0.126 0.000 0.933 208 T HN 0.403 nan 8.240 nan 0.000 0.447 209 I N 2.244 122.992 120.570 0.297 0.000 2.433 209 I HA 0.421 4.590 4.170 -0.001 0.000 0.292 209 I C 0.472 176.705 176.117 0.194 0.000 1.001 209 I CA -0.757 60.714 61.300 0.285 0.000 1.119 209 I CB 1.934 40.111 38.000 0.295 0.000 1.289 209 I HN 0.492 nan 8.210 nan 0.000 0.438 210 S N 3.003 118.795 115.700 0.154 0.000 2.707 210 S HA 0.412 4.882 4.470 -0.001 0.000 0.276 210 S C 1.219 175.876 174.600 0.095 0.000 1.179 210 S CA -0.305 57.955 58.200 0.100 0.000 0.992 210 S CB 1.737 64.979 63.200 0.070 0.000 1.030 210 S HN 0.780 nan 8.310 nan 0.000 0.554 211 A N 1.500 124.361 122.820 0.068 0.000 2.019 211 A HA -0.121 4.198 4.320 -0.001 0.000 0.219 211 A C 1.354 178.971 177.584 0.055 0.000 1.164 211 A CA 1.377 53.449 52.037 0.059 0.000 0.644 211 A CB -0.573 18.453 19.000 0.043 0.000 0.805 211 A HN 0.778 nan 8.150 nan 0.000 0.449 212 N N -1.456 117.275 118.700 0.052 0.000 2.230 212 N HA 0.265 5.004 4.740 -0.001 0.000 0.202 212 N C 0.958 176.505 175.510 0.061 0.000 1.119 212 N CA 0.894 53.971 53.050 0.046 0.000 0.851 212 N CB 0.208 38.714 38.487 0.031 0.000 0.990 212 N HN 0.669 nan 8.380 nan 0.000 0.497 213 G N -0.296 108.557 108.800 0.088 0.000 2.176 213 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.232 213 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.232 213 G C -0.270 174.738 174.900 0.180 0.000 0.986 213 G CA -0.019 45.161 45.100 0.132 0.000 0.643 213 G HN 0.325 nan 8.290 nan 0.000 0.522 214 S N 1.696 117.459 115.700 0.105 0.000 2.531 214 S HA 0.541 5.011 4.470 -0.001 0.000 0.279 214 S C 0.182 174.860 174.600 0.130 0.000 1.305 214 S CA 0.192 58.410 58.200 0.031 0.000 1.058 214 S CB 0.198 63.385 63.200 -0.020 0.000 0.899 214 S HN 0.644 nan 8.310 nan 0.000 0.493 215 W N 1.289 122.614 121.300 0.042 0.000 2.950 215 W HA 0.661 5.320 4.660 -0.001 0.000 0.340 215 W C -1.450 175.109 176.519 0.065 0.000 1.139 215 W CA -1.020 56.362 57.345 0.062 0.000 1.188 215 W CB 0.707 30.204 29.460 0.061 0.000 1.426 215 W HN 0.328 nan 8.180 nan 0.000 0.531 216 T N 2.486 117.260 114.554 0.366 0.000 2.881 216 T HA 0.281 4.631 4.350 -0.001 0.000 0.290 216 T C -1.792 173.180 174.700 0.453 0.000 1.000 216 T CA -0.358 61.896 62.100 0.257 0.000 0.978 216 T CB 1.760 70.676 68.868 0.081 0.000 0.997 216 T HN 0.334 nan 8.240 nan 0.000 0.443 217 Y N 3.789 124.300 120.300 0.351 0.000 2.335 217 Y HA 0.465 5.015 4.550 -0.001 0.000 0.339 217 Y C -0.367 175.621 175.900 0.147 0.000 0.987 217 Y CA -1.187 57.055 58.100 0.237 0.000 1.140 217 Y CB 0.661 39.262 38.460 0.234 0.000 1.173 217 Y HN 0.499 nan 8.280 nan 0.000 0.486 218 N N 4.260 122.687 118.700 -0.456 0.000 2.408 218 N HA 0.687 5.427 4.740 -0.001 0.000 0.280 218 N C -0.429 174.664 175.510 -0.695 0.000 1.002 218 N CA -0.173 52.630 53.050 -0.413 0.000 0.907 218 N CB 1.939 40.324 38.487 -0.169 0.000 1.161 218 N HN 0.940 nan 8.380 nan 0.000 0.488 219 G N -0.452 108.070 108.800 -0.463 0.000 2.441 219 G HA2 0.367 4.327 3.960 -0.001 0.000 0.294 219 G HA3 0.367 4.327 3.960 -0.001 0.000 0.294 219 G C -1.907 172.943 174.900 -0.085 0.000 1.393 219 G CA -0.353 44.547 45.100 -0.333 0.000 0.796 219 G HN 0.346 nan 8.290 nan 0.000 0.494 220 V N -0.220 119.670 119.914 -0.041 0.000 2.540 220 V HA 0.745 4.864 4.120 -0.001 0.000 0.302 220 V C -0.708 175.398 176.094 0.019 0.000 1.035 220 V CA -0.557 61.667 62.300 -0.127 0.000 0.873 220 V CB 1.675 33.379 31.823 -0.198 0.000 0.992 220 V HN 0.742 nan 8.190 nan 0.000 0.428 221 V N 7.536 127.459 119.914 0.014 0.000 2.540 221 V HA 0.692 4.811 4.120 -0.001 0.000 0.302 221 V C -0.178 175.944 176.094 0.046 0.000 1.035 221 V CA -0.728 61.630 62.300 0.096 0.000 0.873 221 V CB 1.983 33.890 31.823 0.140 0.000 0.992 221 V HN 0.919 nan 8.190 nan 0.000 0.428 222 R N 1.744 122.281 120.500 0.062 0.000 2.808 222 R HA 0.553 4.892 4.340 -0.001 0.000 0.272 222 R C -0.492 175.844 176.300 0.061 0.000 0.995 222 R CA -0.771 55.358 56.100 0.048 0.000 0.917 222 R CB 2.005 32.329 30.300 0.039 0.000 1.217 222 R HN 0.642 nan 8.270 nan 0.000 0.471 223 S N 0.797 116.543 115.700 0.075 0.000 2.544 223 S HA -0.086 4.384 4.470 -0.001 0.000 0.290 223 S C 0.504 175.172 174.600 0.114 0.000 1.276 223 S CA 0.057 58.331 58.200 0.124 0.000 1.075 223 S CB 0.158 63.464 63.200 0.177 0.000 0.849 223 S HN 0.601 nan 8.310 nan 0.000 0.494 224 Y N 4.034 124.341 120.300 0.012 0.000 2.231 224 Y HA 0.112 4.662 4.550 -0.001 0.000 0.294 224 Y C 0.680 176.560 175.900 -0.034 0.000 1.120 224 Y CA 0.873 58.966 58.100 -0.011 0.000 1.141 224 Y CB 0.151 38.595 38.460 -0.027 0.000 1.022 224 Y HN 0.546 nan 8.280 nan 0.000 0.523 225 D N 0.793 121.260 120.400 0.112 0.000 2.345 225 D HA 0.007 4.647 4.640 -0.001 0.000 0.247 225 D C 0.432 176.579 176.300 -0.255 0.000 1.108 225 D CA 0.123 54.035 54.000 -0.147 0.000 0.894 225 D CB 1.232 41.833 40.800 -0.332 0.000 1.203 225 D HN 0.269 nan 8.370 nan 0.000 0.430 226 D N 0.384 120.641 120.400 -0.240 0.000 2.144 226 D HA -0.052 4.588 4.640 -0.001 0.000 0.200 226 D C 0.490 176.670 176.300 -0.201 0.000 0.978 226 D CA 1.261 55.159 54.000 -0.170 0.000 0.833 226 D CB 0.370 41.100 40.800 -0.118 0.000 0.961 226 D HN 0.505 nan 8.370 nan 0.000 0.470 227 K N -1.451 118.731 120.400 -0.362 0.000 2.533 227 K HA 0.432 4.752 4.320 -0.001 0.000 0.272 227 K C -1.638 174.668 176.600 -0.490 0.000 0.985 227 K CA -0.889 55.233 56.287 -0.274 0.000 0.876 227 K CB 1.341 33.799 32.500 -0.070 0.000 1.452 227 K HN -0.225 nan 8.250 nan 0.000 0.439 228 Y N 0.285 120.621 120.300 0.060 0.000 2.442 228 Y HA 0.260 4.810 4.550 -0.001 0.000 0.344 228 Y C -0.771 175.155 175.900 0.043 0.000 0.976 228 Y CA -0.828 57.298 58.100 0.043 0.000 1.040 228 Y CB 1.967 40.451 38.460 0.040 0.000 1.228 228 Y HN 0.560 nan 8.280 nan 0.000 0.451 229 D N 2.273 122.759 120.400 0.144 0.000 2.345 229 D HA 0.093 4.733 4.640 -0.001 0.000 0.247 229 D C -1.054 175.270 176.300 0.040 0.000 1.108 229 D CA 0.146 54.181 54.000 0.057 0.000 0.894 229 D CB 0.852 41.657 40.800 0.009 0.000 1.203 229 D HN 0.378 nan 8.370 nan 0.000 0.430 230 F N 3.352 123.174 119.950 -0.213 0.000 2.332 230 F HA 0.294 4.820 4.527 -0.001 0.000 0.368 230 F C -0.441 175.244 175.800 -0.193 0.000 1.110 230 F CA -0.547 57.312 58.000 -0.235 0.000 1.087 230 F CB 0.217 38.894 39.000 -0.539 0.000 1.235 230 F HN 0.332 nan 8.300 nan 0.000 0.470 231 N N 3.258 121.616 118.700 -0.569 0.000 3.116 231 N HA 0.423 5.163 4.740 -0.001 0.000 0.244 231 N C -0.196 174.778 175.510 -0.893 0.000 1.485 231 N CA -0.384 52.376 53.050 -0.484 0.000 0.884 231 N CB 0.798 39.164 38.487 -0.203 0.000 1.415 231 N HN 0.323 nan 8.380 nan 0.000 0.524 232 A N -0.017 122.469 122.820 -0.556 0.000 2.024 232 A HA -0.138 4.181 4.320 -0.001 0.000 0.220 232 A C 1.868 179.151 177.584 -0.502 0.000 1.164 232 A CA 2.418 54.155 52.037 -0.499 0.000 0.643 232 A CB -1.292 17.585 19.000 -0.204 0.000 0.806 232 A HN 0.934 nan 8.150 nan 0.000 0.451 233 S N -0.964 114.496 115.700 -0.400 0.000 2.496 233 S HA -0.073 4.397 4.470 -0.001 0.000 0.224 233 S C 1.623 176.052 174.600 -0.284 0.000 0.996 233 S CA 1.418 59.459 58.200 -0.264 0.000 0.927 233 S CB -0.762 62.335 63.200 -0.172 0.000 0.774 233 S HN 0.742 nan 8.310 nan 0.000 0.524 234 T N -1.650 112.647 114.554 -0.429 0.000 3.022 234 T HA 0.211 4.561 4.350 -0.001 0.000 0.250 234 T C 0.360 174.909 174.700 -0.253 0.000 1.060 234 T CA -0.412 61.511 62.100 -0.295 0.000 1.013 234 T CB -0.498 68.231 68.868 -0.231 0.000 0.982 234 T HN 0.403 nan 8.240 nan 0.000 0.508 235 H N 2.289 121.215 119.070 -0.239 0.000 2.897 235 H HA 0.520 5.075 4.556 -0.001 0.000 0.347 235 H C 0.378 175.613 175.328 -0.156 0.000 1.068 235 H CA 0.036 55.956 56.048 -0.213 0.000 1.426 235 H CB 0.405 30.024 29.762 -0.237 0.000 1.410 235 H HN 0.150 nan 8.280 nan 0.000 0.597 236 R N 0.661 121.155 120.500 -0.010 0.000 2.725 236 R HA 0.519 4.859 4.340 -0.001 0.000 0.277 236 R C 0.315 176.579 176.300 -0.061 0.000 0.987 236 R CA -0.277 55.789 56.100 -0.056 0.000 0.901 236 R CB 2.416 32.659 30.300 -0.095 0.000 1.207 236 R HN 0.994 nan 8.270 nan 0.000 0.463 237 G N 0.783 109.547 108.800 -0.060 0.000 2.756 237 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.678 237 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.678 237 G C 0.828 175.699 174.900 -0.050 0.000 1.349 237 G CA -0.223 44.842 45.100 -0.058 0.000 0.847 237 G HN 0.652 nan 8.290 nan 0.000 0.548 238 I N -1.646 118.898 120.570 -0.044 0.000 2.264 238 I HA -0.067 4.103 4.170 -0.001 0.000 0.248 238 I C 2.547 178.635 176.117 -0.048 0.000 1.111 238 I CA 1.903 63.180 61.300 -0.039 0.000 1.382 238 I CB -0.436 37.547 38.000 -0.029 0.000 1.060 238 I HN 0.483 nan 8.210 nan 0.000 0.418 239 I N 1.770 122.309 120.570 -0.052 0.000 2.353 239 I HA -0.082 4.087 4.170 -0.001 0.000 0.248 239 I C 2.774 178.831 176.117 -0.100 0.000 1.119 239 I CA 1.323 62.585 61.300 -0.064 0.000 1.417 239 I CB -0.794 37.178 38.000 -0.048 0.000 1.078 239 I HN 0.368 nan 8.210 nan 0.000 0.421 240 G N 0.487 109.229 108.800 -0.097 0.000 2.440 240 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.218 240 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.218 240 G C 1.489 176.307 174.900 -0.137 0.000 1.154 240 G CA 0.618 45.630 45.100 -0.147 0.000 0.767 240 G HN 0.386 nan 8.290 nan 0.000 0.552 241 E N 0.151 120.306 120.200 -0.075 0.000 2.118 241 E HA -0.141 4.208 4.350 -0.001 0.000 0.195 241 E C 2.683 179.240 176.600 -0.072 0.000 0.992 241 E CA 1.149 57.514 56.400 -0.057 0.000 0.804 241 E CB -0.126 29.547 29.700 -0.045 0.000 0.741 241 E HN 0.436 nan 8.360 nan 0.000 0.458 242 S N 0.388 116.037 115.700 -0.086 0.000 2.368 242 S HA -0.089 4.380 4.470 -0.001 0.000 0.224 242 S C 1.980 176.515 174.600 -0.108 0.000 1.029 242 S CA 0.632 58.783 58.200 -0.082 0.000 0.988 242 S CB -0.143 63.013 63.200 -0.074 0.000 0.838 242 S HN 0.177 nan 8.310 nan 0.000 0.462 243 L N 0.904 122.017 121.223 -0.185 0.000 2.042 243 L HA -0.125 4.214 4.340 -0.001 0.000 0.210 243 L C 2.795 179.538 176.870 -0.212 0.000 1.076 243 L CA 1.752 56.434 54.840 -0.263 0.000 0.749 243 L CB -1.405 40.324 42.059 -0.551 0.000 0.893 243 L HN 0.371 nan 8.230 nan 0.000 0.432 244 T N -0.646 113.826 114.554 -0.138 0.000 2.652 244 T HA -0.225 4.125 4.350 -0.001 0.000 0.267 244 T C 2.040 176.704 174.700 -0.060 0.000 1.039 244 T CA 1.403 63.491 62.100 -0.021 0.000 1.153 244 T CB -0.213 68.666 68.868 0.017 0.000 0.863 244 T HN 0.299 nan 8.240 nan 0.000 0.428 245 R N 0.323 120.787 120.500 -0.059 0.000 2.081 245 R HA 0.053 4.392 4.340 -0.001 0.000 0.235 245 R C 2.542 178.810 176.300 -0.053 0.000 1.131 245 R CA 1.053 57.120 56.100 -0.056 0.000 0.960 245 R CB -0.533 29.739 30.300 -0.046 0.000 0.856 245 R HN 0.357 nan 8.270 nan 0.000 0.436 246 L N -0.544 120.666 121.223 -0.021 0.000 2.027 246 L HA -0.070 4.270 4.340 -0.001 0.000 0.206 246 L C 2.623 179.541 176.870 0.081 0.000 1.074 246 L CA 1.370 56.252 54.840 0.069 0.000 0.745 246 L CB -0.921 41.200 42.059 0.104 0.000 0.898 246 L HN 0.353 nan 8.230 nan 0.000 0.433 247 G N -0.038 108.743 108.800 -0.032 0.000 2.547 247 G HA2 -0.366 3.593 3.960 -0.001 0.000 0.221 247 G HA3 -0.366 3.593 3.960 -0.001 0.000 0.221 247 G C 1.664 176.543 174.900 -0.035 0.000 1.140 247 G CA 1.087 46.108 45.100 -0.132 0.000 0.760 247 G HN 0.507 nan 8.290 nan 0.000 0.583 248 A N -0.244 122.536 122.820 -0.067 0.000 2.066 248 A HA 0.296 4.615 4.320 -0.001 0.000 0.218 248 A C 2.395 179.907 177.584 -0.120 0.000 1.157 248 A CA 1.372 53.368 52.037 -0.068 0.000 0.670 248 A CB -0.182 18.772 19.000 -0.076 0.000 0.804 248 A HN 0.416 nan 8.150 nan 0.000 0.453 249 M N -1.760 117.686 119.600 -0.256 0.000 2.394 249 M HA 0.196 4.675 4.480 -0.001 0.000 0.266 249 M C -0.635 175.243 176.300 -0.703 0.000 1.098 249 M CA 0.652 55.597 55.300 -0.591 0.000 1.149 249 M CB 0.195 32.179 32.600 -1.027 0.000 1.369 249 M HN 0.319 nan 8.290 nan 0.000 0.450 250 F N -0.579 119.416 119.950 0.075 0.000 2.532 250 F HA 0.368 4.894 4.527 -0.001 0.000 0.321 250 F C 0.543 176.429 175.800 0.145 0.000 1.089 250 F CA -1.421 56.633 58.000 0.089 0.000 0.926 250 F CB 1.078 40.111 39.000 0.056 0.000 1.168 250 F HN -0.259 nan 8.300 nan 0.000 0.459 251 S N 0.973 116.832 115.700 0.264 0.000 2.563 251 S HA 0.566 5.035 4.470 -0.001 0.000 0.284 251 S C 0.447 175.025 174.600 -0.036 0.000 1.331 251 S CA 0.304 58.577 58.200 0.121 0.000 1.047 251 S CB 0.590 63.841 63.200 0.085 0.000 0.859 251 S HN 1.070 nan 8.310 nan 0.000 0.514 252 G N 1.655 110.280 108.800 -0.291 0.000 2.341 252 G HA2 0.489 4.449 3.960 -0.001 0.000 0.299 252 G HA3 0.489 4.449 3.960 -0.001 0.000 0.299 252 G C -2.164 172.321 174.900 -0.691 0.000 1.274 252 G CA -0.883 43.732 45.100 -0.808 0.000 0.853 252 G HN 0.517 nan 8.290 nan 0.000 0.493 253 K N 0.466 120.472 120.400 -0.657 0.000 2.427 253 K HA 0.398 4.717 4.320 -0.001 0.000 0.252 253 K C -0.797 175.892 176.600 0.149 0.000 0.931 253 K CA -0.680 55.517 56.287 -0.150 0.000 0.793 253 K CB 2.974 35.460 32.500 -0.023 0.000 1.211 253 K HN 0.562 nan 8.250 nan 0.000 0.426 254 E N 1.485 121.859 120.200 0.291 0.000 2.404 254 E HA 0.081 4.430 4.350 -0.001 0.000 0.261 254 E C -0.772 176.037 176.600 0.348 0.000 1.074 254 E CA 0.352 56.973 56.400 0.368 0.000 0.917 254 E CB 0.377 30.211 29.700 0.222 0.000 0.965 254 E HN 0.417 nan 8.360 nan 0.000 0.433 255 Y N -1.482 118.977 120.300 0.263 0.000 2.744 255 Y HA 0.456 5.006 4.550 -0.001 0.000 0.330 255 Y C -1.131 174.890 175.900 0.202 0.000 1.263 255 Y CA -1.276 56.931 58.100 0.180 0.000 1.065 255 Y CB 1.029 39.569 38.460 0.133 0.000 1.306 255 Y HN 0.303 nan 8.280 nan 0.000 0.459 256 Q N 1.063 121.041 119.800 0.297 0.000 2.345 256 Q HA 0.713 5.052 4.340 -0.001 0.000 0.268 256 Q C -1.555 174.620 176.000 0.292 0.000 1.054 256 Q CA -0.922 54.997 55.803 0.193 0.000 0.835 256 Q CB 3.183 31.997 28.738 0.128 0.000 1.339 256 Q HN 0.642 nan 8.270 nan 0.000 0.447 257 I N 2.301 123.026 120.570 0.259 0.000 2.418 257 I HA 0.293 4.463 4.170 -0.001 0.000 0.287 257 I C -0.684 175.590 176.117 0.262 0.000 1.008 257 I CA -0.490 60.995 61.300 0.308 0.000 1.104 257 I CB 1.213 39.448 38.000 0.391 0.000 1.264 257 I HN 0.344 nan 8.210 nan 0.000 0.438 258 L N 6.033 127.376 121.223 0.199 0.000 2.436 258 L HA 0.326 4.665 4.340 -0.001 0.000 0.265 258 L C -0.279 176.713 176.870 0.203 0.000 1.168 258 L CA -0.528 54.406 54.840 0.157 0.000 0.815 258 L CB 0.954 43.073 42.059 0.100 0.000 1.109 258 L HN 0.461 nan 8.230 nan 0.000 0.462 259 L N 4.310 125.649 121.223 0.195 0.000 2.551 259 L HA 0.435 4.774 4.340 -0.001 0.000 0.248 259 L C -2.296 174.653 176.870 0.132 0.000 1.509 259 L CA -1.390 53.568 54.840 0.197 0.000 0.842 259 L CB 0.423 42.654 42.059 0.286 0.000 1.087 259 L HN 0.255 nan 8.230 nan 0.000 0.512 260 P HA 0.572 nan 4.420 nan 0.000 0.275 260 P C 0.233 177.573 177.300 0.065 0.000 1.266 260 P CA 0.468 63.609 63.100 0.068 0.000 0.793 260 P CB 0.902 32.636 31.700 0.057 0.000 1.074 261 G N -0.409 108.420 108.800 0.049 0.000 2.655 261 G HA2 0.114 4.073 3.960 -0.001 0.000 0.680 261 G HA3 0.114 4.073 3.960 -0.001 0.000 0.680 261 G C -1.299 173.622 174.900 0.036 0.000 1.302 261 G CA -0.162 44.965 45.100 0.046 0.000 0.872 261 G HN 0.931 nan 8.290 nan 0.000 0.540 262 E N -1.472 118.744 120.200 0.027 0.000 2.392 262 E HA 0.681 5.031 4.350 -0.001 0.000 0.279 262 E C -0.250 176.345 176.600 -0.008 0.000 0.964 262 E CA -1.015 55.382 56.400 -0.005 0.000 0.777 262 E CB 2.147 31.817 29.700 -0.050 0.000 1.249 262 E HN 1.559 nan 8.360 nan 0.000 0.449 263 I N -1.361 119.193 120.570 -0.026 0.000 2.797 263 I HA 0.548 4.718 4.170 -0.001 0.000 0.307 263 I C -0.637 175.424 176.117 -0.094 0.000 1.033 263 I CA -1.102 60.200 61.300 0.003 0.000 1.071 263 I CB 2.103 40.138 38.000 0.059 0.000 1.255 263 I HN 0.492 nan 8.210 nan 0.000 0.445 264 H N 5.399 124.494 119.070 0.042 0.000 2.519 264 H HA 0.539 5.094 4.556 -0.001 0.000 0.316 264 H C -0.519 174.825 175.328 0.028 0.000 1.065 264 H CA -0.385 55.678 56.048 0.025 0.000 1.264 264 H CB 2.074 31.842 29.762 0.009 0.000 1.413 264 H HN 0.641 nan 8.280 nan 0.000 0.465 265 I N -0.093 120.544 120.570 0.112 0.000 2.648 265 I HA 0.524 4.693 4.170 -0.001 0.000 0.304 265 I C -0.771 175.378 176.117 0.052 0.000 1.009 265 I CA -0.958 60.400 61.300 0.097 0.000 1.114 265 I CB 1.939 40.020 38.000 0.134 0.000 1.293 265 I HN 0.277 nan 8.210 nan 0.000 0.449 266 K N 4.747 125.184 120.400 0.063 0.000 2.664 266 K HA 0.413 4.732 4.320 -0.001 0.000 0.234 266 K C -1.262 175.379 176.600 0.068 0.000 0.980 266 K CA -0.612 55.701 56.287 0.042 0.000 0.996 266 K CB 1.560 34.069 32.500 0.014 0.000 1.190 266 K HN 0.553 nan 8.250 nan 0.000 0.479 267 E N 0.854 121.138 120.200 0.139 0.000 2.264 267 E HA 0.555 4.904 4.350 -0.001 0.000 0.260 267 E C -0.587 176.004 176.600 -0.015 0.000 0.961 267 E CA -0.881 55.583 56.400 0.108 0.000 0.834 267 E CB 2.281 32.107 29.700 0.209 0.000 1.230 267 E HN 0.290 nan 8.360 nan 0.000 0.412 268 S N -1.129 114.383 115.700 -0.313 0.000 2.550 268 S HA 0.842 5.311 4.470 -0.001 0.000 0.270 268 S C -0.601 173.288 174.600 -1.185 0.000 1.145 268 S CA -0.436 57.275 58.200 -0.815 0.000 0.852 268 S CB 2.233 65.176 63.200 -0.428 0.000 1.119 268 S HN 0.700 nan 8.310 nan 0.000 0.465 269 G N 1.046 108.741 108.800 -1.843 0.000 2.554 269 G HA2 0.652 4.612 3.960 -0.001 0.000 0.306 269 G HA3 0.652 4.612 3.960 -0.001 0.000 0.306 269 G C -2.187 172.204 174.900 -0.849 0.000 1.320 269 G CA -0.545 43.901 45.100 -1.089 0.000 0.800 269 G HN 0.575 nan 8.290 nan 0.000 0.481 270 K N -0.272 120.058 120.400 -0.117 0.000 2.426 270 K HA 0.602 4.921 4.320 -0.001 0.000 0.251 270 K C -0.650 176.112 176.600 0.270 0.000 0.941 270 K CA -0.869 55.461 56.287 0.071 0.000 0.808 270 K CB 2.572 35.074 32.500 0.003 0.000 1.265 270 K HN 0.448 nan 8.250 nan 0.000 0.432 271 R N 0.000 120.651 120.500 0.251 0.000 2.786 271 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 271 R CA 0.000 56.197 56.100 0.162 0.000 0.921 271 R CB 0.000 30.378 30.300 0.129 0.000 0.687 271 R HN 0.000 nan 8.270 nan 0.000 0.535