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_H 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 0.000 176.604 176.600 0.007 0.000 1.382 2 E CA 0.000 56.405 56.400 0.009 0.000 0.976 2 E CB 0.000 29.710 29.700 0.016 0.000 0.812 3 T N 0.539 115.104 114.554 0.017 0.000 2.788 3 T HA 0.657 5.007 4.350 -0.000 0.000 0.280 3 T C 0.388 175.125 174.700 0.062 0.000 0.984 3 T CA -0.756 61.353 62.100 0.014 0.000 0.972 3 T CB 0.479 69.364 68.868 0.029 0.000 1.039 3 T HN 0.324 nan 8.240 nan 0.000 0.530 4 L N 0.779 122.065 121.223 0.105 0.000 2.343 4 L HA 0.433 4.773 4.340 -0.000 0.000 0.275 4 L C 0.426 177.474 176.870 0.297 0.000 1.056 4 L CA -0.807 54.163 54.840 0.217 0.000 0.804 4 L CB 1.674 43.916 42.059 0.304 0.000 1.203 4 L HN 0.768 nan 8.230 nan 0.000 0.440 5 T N 2.050 116.736 114.554 0.219 0.000 2.743 5 T HA 0.369 4.719 4.350 -0.000 0.000 0.293 5 T C -0.072 174.742 174.700 0.189 0.000 0.945 5 T CA -0.450 61.765 62.100 0.192 0.000 1.030 5 T CB 1.135 70.091 68.868 0.147 0.000 0.912 5 T HN 0.168 nan 8.240 nan 0.000 0.483 6 V N 6.067 126.062 119.914 0.136 0.000 2.465 6 V HA 0.238 4.358 4.120 -0.000 0.000 0.279 6 V C 0.838 177.079 176.094 0.245 0.000 1.045 6 V CA -0.988 61.356 62.300 0.073 0.000 0.938 6 V CB 0.348 32.106 31.823 -0.108 0.000 0.986 6 V HN 0.892 nan 8.190 nan 0.000 0.467 7 H N 3.145 122.318 119.070 0.173 0.000 2.547 7 H HA 0.663 5.219 4.556 -0.000 0.000 0.362 7 H C 0.096 175.309 175.328 -0.191 0.000 1.181 7 H CA -0.458 55.615 56.048 0.041 0.000 1.376 7 H CB 1.069 30.815 29.762 -0.027 0.000 1.488 7 H HN 0.673 nan 8.280 nan 0.000 0.583 8 A N 2.568 125.075 122.820 -0.521 0.000 2.388 8 A HA 0.306 4.625 4.320 -0.000 0.000 0.257 8 A C -2.244 174.921 177.584 -0.697 0.000 1.095 8 A CA -1.503 49.752 52.037 -1.303 0.000 0.791 8 A CB -0.518 17.972 19.000 -0.849 0.000 1.029 8 A HN 0.577 nan 8.150 nan 0.000 0.489 9 P HA 0.142 nan 4.420 nan 0.000 0.265 9 P C -0.324 176.898 177.300 -0.130 0.000 1.187 9 P CA 0.513 63.456 63.100 -0.262 0.000 0.766 9 P CB 0.533 32.204 31.700 -0.048 0.000 0.820 10 S N 1.477 117.144 115.700 -0.056 0.000 2.543 10 S HA 0.451 4.921 4.470 -0.000 0.000 0.274 10 S C -2.632 171.945 174.600 -0.039 0.000 1.149 10 S CA -1.395 56.766 58.200 -0.065 0.000 0.866 10 S CB 1.530 64.690 63.200 -0.067 0.000 1.111 10 S HN 0.047 nan 8.310 nan 0.000 0.457 11 P HA -0.116 nan 4.420 nan 0.000 0.218 11 P C 1.426 178.708 177.300 -0.029 0.000 1.146 11 P CA 1.779 64.856 63.100 -0.038 0.000 0.813 11 P CB -0.063 31.607 31.700 -0.050 0.000 0.778 12 S N -2.586 113.092 115.700 -0.037 0.000 2.558 12 S HA -0.001 4.469 4.470 -0.000 0.000 0.217 12 S C 1.539 176.114 174.600 -0.041 0.000 0.975 12 S CA 1.148 59.325 58.200 -0.038 0.000 0.912 12 S CB -1.254 61.920 63.200 -0.044 0.000 0.776 12 S HN 0.267 nan 8.310 nan 0.000 0.526 13 T N -2.039 112.496 114.554 -0.030 0.000 2.955 13 T HA 0.275 4.624 4.350 -0.000 0.000 0.251 13 T C 0.385 175.110 174.700 0.041 0.000 1.002 13 T CA -0.482 61.600 62.100 -0.030 0.000 0.970 13 T CB -0.485 68.336 68.868 -0.078 0.000 1.091 13 T HN 0.142 nan 8.240 nan 0.000 0.495 14 N N 2.216 120.941 118.700 0.041 0.000 2.407 14 N HA 0.239 4.979 4.740 -0.000 0.000 0.250 14 N C 0.006 175.543 175.510 0.046 0.000 1.236 14 N CA 0.016 53.100 53.050 0.057 0.000 0.879 14 N CB 0.409 38.927 38.487 0.052 0.000 1.088 14 N HN 0.423 nan 8.380 nan 0.000 0.450 15 L N 2.991 124.243 121.223 0.047 0.000 2.472 15 L HA 0.158 4.498 4.340 -0.000 0.000 0.260 15 L C -0.929 175.967 176.870 0.044 0.000 1.209 15 L CA -1.296 53.557 54.840 0.023 0.000 0.817 15 L CB 0.129 42.176 42.059 -0.020 0.000 1.106 15 L HN 0.387 nan 8.230 nan 0.000 0.479 16 P HA -0.040 nan 4.420 nan 0.000 0.229 16 P C -0.316 177.030 177.300 0.077 0.000 1.160 16 P CA 0.583 63.710 63.100 0.045 0.000 0.777 16 P CB 0.317 32.032 31.700 0.026 0.000 0.814 17 S N -3.181 112.553 115.700 0.056 0.000 2.615 17 S HA 0.311 4.781 4.470 -0.000 0.000 0.269 17 S C -1.143 173.404 174.600 -0.089 0.000 1.161 17 S CA -1.001 57.246 58.200 0.079 0.000 0.817 17 S CB 0.248 63.478 63.200 0.051 0.000 1.131 17 S HN -0.072 nan 8.310 nan 0.000 0.467 18 Y N 1.867 121.874 120.300 -0.488 0.000 2.881 18 Y HA 0.323 4.873 4.550 -0.000 0.000 0.335 18 Y C 1.612 177.142 175.900 -0.616 0.000 1.263 18 Y CA 1.966 59.630 58.100 -0.727 0.000 1.572 18 Y CB -0.311 37.606 38.460 -0.905 0.000 1.237 18 Y HN 1.711 nan 8.280 nan 0.000 0.568 19 G N 4.817 112.933 108.800 -1.141 0.000 2.203 19 G HA2 -0.434 3.526 3.960 -0.000 0.000 0.263 19 G HA3 -0.434 3.526 3.960 -0.000 0.000 0.263 19 G C 0.552 175.026 174.900 -0.710 0.000 1.012 19 G CA 0.528 44.729 45.100 -1.499 0.000 0.749 19 G HN 1.167 nan 8.290 nan 0.000 0.512 20 N N -1.590 116.864 118.700 -0.410 0.000 2.696 20 N HA -0.094 4.646 4.740 -0.000 0.000 0.249 20 N C 1.858 177.289 175.510 -0.133 0.000 1.090 20 N CA 2.705 55.633 53.050 -0.203 0.000 0.716 20 N CB -1.146 37.247 38.487 -0.156 0.000 1.020 20 N HN 2.201 nan 8.380 nan 0.000 0.548 21 G N -2.317 106.392 108.800 -0.152 0.000 2.196 21 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.268 21 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.268 21 G C 1.021 175.913 174.900 -0.014 0.000 0.975 21 G CA 1.198 46.263 45.100 -0.059 0.000 0.648 21 G HN 1.221 nan 8.290 nan 0.000 0.538 22 A N -0.869 121.938 122.820 -0.022 0.000 2.081 22 A HA 0.656 4.976 4.320 -0.000 0.000 0.214 22 A C 0.760 178.515 177.584 0.285 0.000 1.158 22 A CA 1.512 53.630 52.037 0.136 0.000 0.724 22 A CB -0.074 19.057 19.000 0.218 0.000 0.826 22 A HN 1.583 nan 8.150 nan 0.000 0.463 23 F N -2.814 117.185 119.950 0.081 0.000 2.715 23 F HA 0.728 5.255 4.527 -0.000 0.000 0.318 23 F C -0.469 175.458 175.800 0.211 0.000 1.141 23 F CA -0.606 57.470 58.000 0.128 0.000 0.950 23 F CB 1.045 40.124 39.000 0.131 0.000 1.374 23 F HN -0.013 nan 8.300 nan 0.000 0.477 24 S N 0.791 116.712 115.700 0.369 0.000 2.607 24 S HA 0.678 5.148 4.470 -0.000 0.000 0.273 24 S C -1.901 172.910 174.600 0.351 0.000 1.148 24 S CA -0.873 57.529 58.200 0.336 0.000 0.833 24 S CB 1.788 65.095 63.200 0.178 0.000 1.130 24 S HN 1.057 nan 8.310 nan 0.000 0.470 25 L N 2.236 123.485 121.223 0.044 0.000 2.295 25 L HA 0.738 5.078 4.340 -0.000 0.000 0.288 25 L C -0.163 176.831 176.870 0.206 0.000 1.079 25 L CA 0.763 55.638 54.840 0.058 0.000 0.830 25 L CB 0.211 42.083 42.059 -0.312 0.000 1.200 25 L HN 0.881 nan 8.230 nan 0.000 0.438 26 S N 3.039 118.823 115.700 0.139 0.000 2.618 26 S HA 0.866 5.336 4.470 -0.000 0.000 0.277 26 S C -0.587 173.660 174.600 -0.590 0.000 1.138 26 S CA -0.318 57.911 58.200 0.048 0.000 0.844 26 S CB 1.471 64.723 63.200 0.088 0.000 1.127 26 S HN 0.917 nan 8.310 nan 0.000 0.474 27 A N 3.372 125.788 122.820 -0.674 0.000 2.531 27 A HA 0.438 4.758 4.320 -0.000 0.000 0.236 27 A C -2.209 175.086 177.584 -0.482 0.000 1.062 27 A CA -0.558 50.903 52.037 -0.960 0.000 0.760 27 A CB -0.747 18.066 19.000 -0.313 0.000 0.995 27 A HN 0.598 nan 8.150 nan 0.000 0.501 28 P HA -0.028 nan 4.420 nan 0.000 0.266 28 P C -0.261 177.002 177.300 -0.062 0.000 1.195 28 P CA 0.291 63.291 63.100 -0.166 0.000 0.768 28 P CB 0.165 31.792 31.700 -0.121 0.000 0.838 29 H N 2.439 121.469 119.070 -0.067 0.000 3.157 29 H HA 0.097 4.653 4.556 -0.000 0.000 0.299 29 H C -0.827 174.485 175.328 -0.027 0.000 0.961 29 H CA 0.352 56.380 56.048 -0.033 0.000 1.428 29 H CB -0.222 29.530 29.762 -0.016 0.000 1.459 29 H HN 0.014 nan 8.280 nan 0.000 0.566 30 V N 9.392 128.984 119.914 -0.537 0.000 2.304 30 V HA 0.249 4.369 4.120 -0.000 0.000 0.278 30 V C -2.036 173.687 176.094 -0.618 0.000 1.018 30 V CA -1.795 60.214 62.300 -0.485 0.000 0.814 30 V CB 1.016 32.719 31.823 -0.201 0.000 1.021 30 V HN 0.846 nan 8.190 nan 0.000 0.440 31 P HA 0.212 nan 4.420 nan 0.000 0.264 31 P C 1.037 178.273 177.300 -0.107 0.000 1.193 31 P CA 1.045 63.987 63.100 -0.262 0.000 0.763 31 P CB 0.644 32.308 31.700 -0.060 0.000 0.810 32 G N 2.470 111.254 108.800 -0.027 0.000 2.162 32 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.260 32 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.260 32 G C 0.947 175.834 174.900 -0.021 0.000 0.976 32 G CA 0.325 45.418 45.100 -0.012 0.000 0.655 32 G HN 0.733 nan 8.290 nan 0.000 0.533 33 A N -0.529 122.268 122.820 -0.038 0.000 2.132 33 A HA 0.616 4.936 4.320 -0.000 0.000 0.213 33 A C 2.384 179.964 177.584 -0.007 0.000 1.154 33 A CA 1.868 53.888 52.037 -0.029 0.000 0.753 33 A CB -0.283 18.688 19.000 -0.049 0.000 0.826 33 A HN 2.628 nan 8.150 nan 0.000 0.469 34 G N -0.593 108.211 108.800 0.007 0.000 2.584 34 G HA2 -0.072 3.887 3.960 -0.000 0.000 0.229 34 G HA3 -0.072 3.887 3.960 -0.000 0.000 0.229 34 G C -2.658 172.258 174.900 0.026 0.000 1.320 34 G CA -0.419 44.693 45.100 0.019 0.000 0.891 34 G HN 0.380 nan 8.290 nan 0.000 0.573 35 P HA 0.468 nan 4.420 nan 0.000 0.268 35 P C 0.063 177.379 177.300 0.027 0.000 1.204 35 P CA -0.543 62.575 63.100 0.031 0.000 0.768 35 P CB 0.702 32.417 31.700 0.024 0.000 0.842 36 L N 4.364 125.608 121.223 0.035 0.000 2.453 36 L HA 0.199 4.539 4.340 -0.000 0.000 0.272 36 L C -0.719 176.169 176.870 0.030 0.000 1.182 36 L CA 0.594 55.453 54.840 0.032 0.000 0.858 36 L CB -0.402 41.683 42.059 0.044 0.000 1.120 36 L HN 0.248 nan 8.230 nan 0.000 0.474 37 L N 4.887 126.124 121.223 0.024 0.000 2.333 37 L HA 0.392 4.732 4.340 -0.000 0.000 0.263 37 L C 0.921 177.796 176.870 0.008 0.000 1.014 37 L CA -0.833 54.015 54.840 0.013 0.000 0.820 37 L CB 1.660 43.721 42.059 0.002 0.000 1.352 37 L HN 0.418 nan 8.230 nan 0.000 0.421 38 V N 1.123 121.025 119.914 -0.021 0.000 2.407 38 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 38 V C 2.201 178.251 176.094 -0.074 0.000 1.055 38 V CA 2.419 64.678 62.300 -0.068 0.000 1.049 38 V CB -0.079 31.681 31.823 -0.105 0.000 0.662 38 V HN 1.021 nan 8.190 nan 0.000 0.455 39 Q N -0.130 119.637 119.800 -0.055 0.000 2.096 39 Q HA -0.156 4.184 4.340 -0.000 0.000 0.204 39 Q C 1.947 177.993 176.000 0.077 0.000 0.982 39 Q CA 2.758 58.546 55.803 -0.024 0.000 0.850 39 Q CB -0.651 28.064 28.738 -0.038 0.000 0.901 39 Q HN 0.517 nan 8.270 nan 0.000 0.422 40 V N -0.488 119.467 119.914 0.068 0.000 2.295 40 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 40 V C 2.302 178.504 176.094 0.181 0.000 1.049 40 V CA 1.661 64.024 62.300 0.105 0.000 1.024 40 V CB -0.607 31.255 31.823 0.064 0.000 0.648 40 V HN 0.292 nan 8.190 nan 0.000 0.447 41 V N -1.107 118.910 119.914 0.172 0.000 2.358 41 V HA -0.285 3.834 4.120 -0.000 0.000 0.246 41 V C 2.203 178.530 176.094 0.388 0.000 1.047 41 V CA 2.206 64.697 62.300 0.317 0.000 1.035 41 V CB -0.878 31.110 31.823 0.274 0.000 0.658 41 V HN 0.603 nan 8.190 nan 0.000 0.452 42 Y N 1.515 121.774 120.300 -0.068 0.000 2.102 42 Y HA -0.331 4.219 4.550 -0.000 0.000 0.280 42 Y C 2.750 178.732 175.900 0.136 0.000 1.178 42 Y CA 2.220 60.249 58.100 -0.118 0.000 1.146 42 Y CB -0.248 38.069 38.460 -0.238 0.000 0.968 42 Y HN 0.230 nan 8.280 nan 0.000 0.504 43 S N -0.359 115.501 115.700 0.266 0.000 2.387 43 S HA -0.142 4.328 4.470 -0.000 0.000 0.226 43 S C 1.694 176.400 174.600 0.177 0.000 1.026 43 S CA 0.897 59.208 58.200 0.185 0.000 0.972 43 S CB -0.724 62.588 63.200 0.186 0.000 0.814 43 S HN 0.578 nan 8.310 nan 0.000 0.477 44 F N 1.792 121.817 119.950 0.125 0.000 2.126 44 F HA -0.064 4.463 4.527 -0.000 0.000 0.299 44 F C 1.516 177.330 175.800 0.023 0.000 1.096 44 F CA 1.185 59.227 58.000 0.070 0.000 1.255 44 F CB -0.521 38.525 39.000 0.077 0.000 0.997 44 F HN 0.159 nan 8.300 nan 0.000 0.479 45 F N -0.113 119.756 119.950 -0.136 0.000 2.604 45 F HA -0.097 4.430 4.527 -0.000 0.000 0.298 45 F C 2.259 177.897 175.800 -0.270 0.000 1.131 45 F CA 0.764 58.593 58.000 -0.285 0.000 1.457 45 F CB -0.304 38.650 39.000 -0.077 0.000 1.095 45 F HN 0.059 nan 8.300 nan 0.000 0.574 46 Q N 0.485 120.244 119.800 -0.069 0.000 2.398 46 Q HA 0.014 4.354 4.340 -0.000 0.000 0.204 46 Q C 0.962 176.908 176.000 -0.090 0.000 0.932 46 Q CA 0.125 55.879 55.803 -0.082 0.000 0.916 46 Q CB 0.099 28.793 28.738 -0.074 0.000 1.024 46 Q HN 0.266 nan 8.270 nan 0.000 0.504 47 S N -1.209 114.397 115.700 -0.156 0.000 2.654 47 S HA 0.420 4.890 4.470 -0.000 0.000 0.283 47 S C -2.000 172.488 174.600 -0.187 0.000 1.180 47 S CA -1.389 56.734 58.200 -0.128 0.000 1.021 47 S CB 1.299 64.450 63.200 -0.083 0.000 1.018 47 S HN -0.078 nan 8.310 nan 0.000 0.532 48 P HA -0.042 nan 4.420 nan 0.000 0.220 48 P C 0.961 178.185 177.300 -0.126 0.000 1.148 48 P CA 0.980 64.026 63.100 -0.089 0.000 0.803 48 P CB -0.207 31.473 31.700 -0.034 0.000 0.782 49 N N -0.010 118.610 118.700 -0.133 0.000 2.258 49 N HA -0.187 4.553 4.740 -0.000 0.000 0.187 49 N C 1.557 176.961 175.510 -0.178 0.000 1.012 49 N CA 1.711 54.720 53.050 -0.068 0.000 0.870 49 N CB -0.437 38.112 38.487 0.102 0.000 0.977 49 N HN 0.295 nan 8.380 nan 0.000 0.434 50 M N -0.421 118.811 119.600 -0.614 0.000 2.229 50 M HA 0.021 4.501 4.480 -0.000 0.000 0.264 50 M C 2.370 178.532 176.300 -0.231 0.000 1.063 50 M CA 1.269 56.083 55.300 -0.810 0.000 1.114 50 M CB -0.985 30.846 32.600 -1.282 0.000 1.387 50 M HN 0.048 nan 8.290 nan 0.000 0.420 51 C N 0.085 119.300 119.300 -0.142 0.000 2.476 51 C HA 0.037 4.497 4.460 -0.000 0.000 0.278 51 C C 2.633 177.571 174.990 -0.087 0.000 1.274 51 C CA 0.701 59.677 59.018 -0.070 0.000 1.713 51 C CB -1.255 26.458 27.740 -0.045 0.000 2.039 51 C HN 0.748 nan 8.230 nan 0.000 0.484 52 L N 1.538 122.728 121.223 -0.056 0.000 2.013 52 L HA -0.183 4.157 4.340 -0.000 0.000 0.212 52 L C 2.563 179.437 176.870 0.007 0.000 1.073 52 L CA 2.635 57.459 54.840 -0.026 0.000 0.753 52 L CB -1.158 40.898 42.059 -0.006 0.000 0.890 52 L HN 0.481 nan 8.230 nan 0.000 0.432 53 Q N -0.474 119.363 119.800 0.062 0.000 2.096 53 Q HA -0.151 4.189 4.340 -0.000 0.000 0.204 53 Q C 2.098 178.171 176.000 0.122 0.000 0.982 53 Q CA 2.207 58.087 55.803 0.128 0.000 0.850 53 Q CB -0.458 28.452 28.738 0.286 0.000 0.901 53 Q HN 0.591 nan 8.270 nan 0.000 0.422 54 A N -0.131 122.754 122.820 0.108 0.000 1.930 54 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 54 A C 2.091 179.695 177.584 0.032 0.000 1.175 54 A CA 1.254 53.388 52.037 0.161 0.000 0.627 54 A CB -0.592 18.449 19.000 0.067 0.000 0.815 54 A HN 0.444 nan 8.150 nan 0.000 0.443 55 L N -0.944 120.243 121.223 -0.060 0.000 2.044 55 L HA -0.123 4.217 4.340 -0.000 0.000 0.205 55 L C 2.804 179.657 176.870 -0.028 0.000 1.075 55 L CA 1.676 56.472 54.840 -0.072 0.000 0.747 55 L CB -0.916 41.083 42.059 -0.100 0.000 0.903 55 L HN 0.320 nan 8.230 nan 0.000 0.435 56 T N -0.855 113.690 114.554 -0.015 0.000 2.684 56 T HA -0.283 4.067 4.350 -0.000 0.000 0.267 56 T C 1.883 176.565 174.700 -0.030 0.000 1.036 56 T CA 1.445 63.537 62.100 -0.013 0.000 1.148 56 T CB -0.234 68.633 68.868 -0.001 0.000 0.863 56 T HN 0.343 nan 8.240 nan 0.000 0.436 57 Q N 0.117 119.898 119.800 -0.032 0.000 2.124 57 Q HA -0.005 4.335 4.340 -0.000 0.000 0.202 57 Q C 2.396 178.297 176.000 -0.164 0.000 0.977 57 Q CA 0.990 56.698 55.803 -0.157 0.000 0.850 57 Q CB -0.337 28.335 28.738 -0.109 0.000 0.901 57 Q HN 0.494 nan 8.270 nan 0.000 0.429 58 L N 0.314 121.518 121.223 -0.032 0.000 2.046 58 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 58 L C 2.159 179.071 176.870 0.070 0.000 1.077 58 L CA 1.338 56.194 54.840 0.027 0.000 0.747 58 L CB -0.357 41.712 42.059 0.017 0.000 0.896 58 L HN 0.296 nan 8.230 nan 0.000 0.432 59 E N -0.168 120.052 120.200 0.034 0.000 2.072 59 E HA -0.205 4.145 4.350 -0.000 0.000 0.191 59 E C 1.773 178.389 176.600 0.027 0.000 0.985 59 E CA 1.111 57.536 56.400 0.040 0.000 0.801 59 E CB 0.012 29.719 29.700 0.012 0.000 0.750 59 E HN 0.429 nan 8.360 nan 0.000 0.452 60 D N 0.204 120.597 120.400 -0.011 0.000 2.104 60 D HA -0.195 4.445 4.640 -0.000 0.000 0.194 60 D C 1.712 178.005 176.300 -0.012 0.000 0.994 60 D CA 1.031 55.009 54.000 -0.037 0.000 0.830 60 D CB -0.442 40.308 40.800 -0.082 0.000 0.959 60 D HN 0.186 nan 8.370 nan 0.000 0.452 61 Y N 1.010 121.254 120.300 -0.094 0.000 2.165 61 Y HA -0.184 4.366 4.550 -0.000 0.000 0.286 61 Y C 2.290 178.267 175.900 0.130 0.000 1.155 61 Y CA 1.331 59.448 58.100 0.028 0.000 1.164 61 Y CB -0.168 38.270 38.460 -0.037 0.000 0.978 61 Y HN -0.050 nan 8.280 nan 0.000 0.513 62 I N -0.425 120.270 120.570 0.210 0.000 2.286 62 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 62 I C 2.451 178.605 176.117 0.062 0.000 1.104 62 I CA 1.193 62.603 61.300 0.183 0.000 1.397 62 I CB -0.380 37.741 38.000 0.202 0.000 1.072 62 I HN 0.107 nan 8.210 nan 0.000 0.417 63 K N 1.431 121.840 120.400 0.014 0.000 1.987 63 K HA -0.293 4.027 4.320 -0.000 0.000 0.216 63 K C 2.248 178.792 176.600 -0.094 0.000 1.051 63 K CA 1.997 58.261 56.287 -0.037 0.000 0.942 63 K CB -0.124 32.349 32.500 -0.045 0.000 0.722 63 K HN 0.043 nan 8.250 nan 0.000 0.444 64 K N -0.786 119.515 120.400 -0.166 0.000 2.063 64 K HA -0.195 4.125 4.320 -0.000 0.000 0.208 64 K C 1.668 177.997 176.600 -0.452 0.000 1.048 64 K CA 2.074 58.158 56.287 -0.338 0.000 0.928 64 K CB -0.016 32.209 32.500 -0.457 0.000 0.713 64 K HN 0.365 nan 8.250 nan 0.000 0.442 65 H N -2.005 116.908 119.070 -0.262 0.000 2.750 65 H HA 0.275 4.831 4.556 -0.000 0.000 0.263 65 H C -0.001 175.288 175.328 -0.065 0.000 0.964 65 H CA 0.400 56.317 56.048 -0.218 0.000 1.205 65 H CB 1.456 30.959 29.762 -0.431 0.000 1.454 65 H HN 0.404 nan 8.280 nan 0.000 0.503 66 G N 0.181 109.023 108.800 0.071 0.000 3.067 66 G HA2 0.023 3.983 3.960 -0.000 0.000 0.686 66 G HA3 0.023 3.983 3.960 -0.000 0.000 0.686 66 G C 0.691 175.680 174.900 0.149 0.000 1.119 66 G CA -0.278 44.873 45.100 0.085 0.000 0.790 66 G HN 0.410 nan 8.290 nan 0.000 0.605 67 A N 1.402 124.303 122.820 0.136 0.000 1.969 67 A HA 0.228 4.548 4.320 -0.000 0.000 0.218 67 A C 2.646 180.372 177.584 0.237 0.000 1.169 67 A CA 2.788 54.951 52.037 0.209 0.000 0.635 67 A CB -0.414 18.640 19.000 0.092 0.000 0.810 67 A HN 2.293 nan 8.150 nan 0.000 0.445 68 S N -0.147 115.648 115.700 0.158 0.000 2.478 68 S HA -0.021 4.449 4.470 -0.000 0.000 0.222 68 S C 0.808 175.494 174.600 0.143 0.000 1.008 68 S CA 0.257 58.547 58.200 0.150 0.000 0.928 68 S CB -0.735 62.526 63.200 0.102 0.000 0.781 68 S HN 0.518 nan 8.310 nan 0.000 0.518 69 N N 4.027 122.812 118.700 0.141 0.000 2.236 69 N HA 0.051 4.790 4.740 -0.000 0.000 0.274 69 N C -1.809 173.788 175.510 0.145 0.000 1.339 69 N CA -1.099 52.034 53.050 0.138 0.000 0.845 69 N CB 0.513 39.095 38.487 0.159 0.000 1.091 69 N HN 0.018 nan 8.380 nan 0.000 0.489 70 P HA -0.202 nan 4.420 nan 0.000 0.217 70 P C 1.454 178.823 177.300 0.116 0.000 1.151 70 P CA 0.717 63.885 63.100 0.113 0.000 0.849 70 P CB 0.120 31.867 31.700 0.079 0.000 0.787 71 L N -0.861 120.427 121.223 0.107 0.000 2.046 71 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 71 L C 2.011 178.931 176.870 0.083 0.000 1.077 71 L CA 2.189 57.081 54.840 0.086 0.000 0.747 71 L CB -1.666 40.449 42.059 0.092 0.000 0.896 71 L HN -0.030 nan 8.230 nan 0.000 0.432 72 T N -0.212 114.450 114.554 0.180 0.000 2.708 72 T HA -0.178 4.172 4.350 -0.000 0.000 0.266 72 T C 1.968 176.716 174.700 0.080 0.000 1.037 72 T CA 1.839 64.073 62.100 0.223 0.000 1.146 72 T CB -0.385 68.685 68.868 0.337 0.000 0.865 72 T HN 0.308 nan 8.240 nan 0.000 0.435 73 L N 0.690 121.970 121.223 0.095 0.000 2.079 73 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 73 L C 2.836 179.695 176.870 -0.018 0.000 1.081 73 L CA 1.399 56.251 54.840 0.021 0.000 0.752 73 L CB -0.608 41.520 42.059 0.115 0.000 0.896 73 L HN 0.297 nan 8.230 nan 0.000 0.433 74 Q N -0.262 119.581 119.800 0.072 0.000 2.123 74 Q HA -0.116 4.224 4.340 -0.000 0.000 0.199 74 Q C 2.343 178.319 176.000 -0.041 0.000 0.966 74 Q CA 1.227 57.085 55.803 0.092 0.000 0.845 74 Q CB 0.013 28.818 28.738 0.112 0.000 0.907 74 Q HN 0.514 nan 8.270 nan 0.000 0.439 75 I N 0.145 120.644 120.570 -0.119 0.000 2.353 75 I HA -0.248 3.922 4.170 -0.000 0.000 0.248 75 I C 1.972 177.977 176.117 -0.187 0.000 1.119 75 I CA 0.874 62.037 61.300 -0.229 0.000 1.417 75 I CB -0.037 37.706 38.000 -0.427 0.000 1.078 75 I HN 0.217 nan 8.210 nan 0.000 0.421 76 I N -0.295 120.185 120.570 -0.149 0.000 2.142 76 I HA -0.343 3.827 4.170 -0.000 0.000 0.240 76 I C 2.781 178.873 176.117 -0.041 0.000 1.078 76 I CA 1.543 62.761 61.300 -0.136 0.000 1.343 76 I CB -0.372 37.474 38.000 -0.257 0.000 1.046 76 I HN 0.183 nan 8.210 nan 0.000 0.405 77 S N 0.018 115.687 115.700 -0.052 0.000 2.365 77 S HA -0.221 4.249 4.470 -0.000 0.000 0.225 77 S C 2.051 176.673 174.600 0.038 0.000 1.039 77 S CA 2.429 60.638 58.200 0.015 0.000 1.033 77 S CB -0.372 62.589 63.200 -0.398 0.000 0.887 77 S HN 0.449 nan 8.310 nan 0.000 0.447 78 T N 2.225 116.786 114.554 0.011 0.000 2.701 78 T HA -0.030 4.320 4.350 -0.000 0.000 0.263 78 T C 1.760 176.570 174.700 0.183 0.000 1.040 78 T CA 1.511 63.661 62.100 0.083 0.000 1.147 78 T CB -0.687 68.204 68.868 0.038 0.000 0.865 78 T HN 0.411 nan 8.240 nan 0.000 0.426 79 N N 1.258 119.983 118.700 0.041 0.000 2.069 79 N HA 0.000 4.740 4.740 -0.000 0.000 0.191 79 N C 1.846 177.567 175.510 0.353 0.000 1.031 79 N CA 1.002 54.104 53.050 0.087 0.000 0.852 79 N CB -0.574 37.789 38.487 -0.207 0.000 1.018 79 N HN 0.365 nan 8.380 nan 0.000 0.423 80 I N 0.394 121.098 120.570 0.223 0.000 2.208 80 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 80 I C 2.397 178.675 176.117 0.268 0.000 1.097 80 I CA 1.281 62.727 61.300 0.243 0.000 1.363 80 I CB -0.902 37.224 38.000 0.210 0.000 1.051 80 I HN 0.189 nan 8.210 nan 0.000 0.413 81 G N 0.411 109.335 108.800 0.207 0.000 2.574 81 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.220 81 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.220 81 G C 1.545 176.356 174.900 -0.149 0.000 1.173 81 G CA 1.164 46.252 45.100 -0.020 0.000 0.772 81 G HN 0.342 nan 8.290 nan 0.000 0.585 82 Y N -0.354 119.925 120.300 -0.035 0.000 2.114 82 Y HA -0.168 4.382 4.550 -0.000 0.000 0.282 82 Y C 2.650 178.424 175.900 -0.209 0.000 1.165 82 Y CA 1.526 59.536 58.100 -0.150 0.000 1.148 82 Y CB -0.375 38.084 38.460 -0.001 0.000 0.972 82 Y HN 0.215 nan 8.280 nan 0.000 0.504 83 F N -1.565 118.441 119.950 0.092 0.000 2.134 83 F HA -0.276 4.250 4.527 -0.000 0.000 0.299 83 F C 2.507 178.244 175.800 -0.106 0.000 1.097 83 F CA 1.129 59.161 58.000 0.053 0.000 1.264 83 F CB -0.744 38.303 39.000 0.078 0.000 1.001 83 F HN 0.093 nan 8.300 nan 0.000 0.479 84 C N -0.490 118.739 119.300 -0.119 0.000 2.432 84 C HA -0.181 4.279 4.460 -0.000 0.000 0.277 84 C C 2.594 177.385 174.990 -0.331 0.000 1.249 84 C CA 1.378 60.226 59.018 -0.283 0.000 1.725 84 C CB -1.384 25.998 27.740 -0.597 0.000 2.028 84 C HN 0.519 nan 8.230 nan 0.000 0.477 85 N N 1.040 119.416 118.700 -0.540 0.000 2.058 85 N HA -0.108 4.632 4.740 -0.000 0.000 0.191 85 N C 1.760 177.158 175.510 -0.186 0.000 1.037 85 N CA 1.951 54.835 53.050 -0.276 0.000 0.848 85 N CB -0.306 37.984 38.487 -0.330 0.000 1.021 85 N HN 0.410 nan 8.380 nan 0.000 0.422 86 A N -0.053 122.617 122.820 -0.250 0.000 1.917 86 A HA -0.229 4.091 4.320 -0.000 0.000 0.219 86 A C 2.051 179.595 177.584 -0.065 0.000 1.182 86 A CA 2.267 54.202 52.037 -0.170 0.000 0.633 86 A CB -1.106 17.798 19.000 -0.160 0.000 0.819 86 A HN 0.538 nan 8.150 nan 0.000 0.448 87 D N -1.396 118.979 120.400 -0.043 0.000 2.097 87 D HA -0.148 4.492 4.640 -0.000 0.000 0.197 87 D C 2.153 178.467 176.300 0.024 0.000 0.984 87 D CA 1.273 55.277 54.000 0.007 0.000 0.826 87 D CB -0.112 40.703 40.800 0.025 0.000 0.973 87 D HN 0.420 nan 8.370 nan 0.000 0.460 88 R N 0.246 120.763 120.500 0.028 0.000 2.112 88 R HA -0.236 4.104 4.340 -0.000 0.000 0.242 88 R C 1.925 178.249 176.300 0.041 0.000 1.137 88 R CA 2.101 58.228 56.100 0.046 0.000 0.944 88 R CB -0.388 29.961 30.300 0.082 0.000 0.857 88 R HN 0.230 nan 8.270 nan 0.000 0.435 89 N N -0.333 118.399 118.700 0.054 0.000 2.223 89 N HA -0.130 4.610 4.740 -0.000 0.000 0.185 89 N C 1.729 177.328 175.510 0.148 0.000 1.016 89 N CA 1.164 54.293 53.050 0.132 0.000 0.863 89 N CB -0.007 38.539 38.487 0.099 0.000 0.983 89 N HN 0.211 nan 8.380 nan 0.000 0.429 90 L N -0.308 120.963 121.223 0.080 0.000 2.156 90 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 90 L C 1.989 178.891 176.870 0.053 0.000 1.095 90 L CA 0.544 55.430 54.840 0.077 0.000 0.770 90 L CB -0.215 41.877 42.059 0.055 0.000 0.914 90 L HN 0.082 nan 8.230 nan 0.000 0.439 91 V N 0.047 119.978 119.914 0.029 0.000 2.307 91 V HA -0.257 3.863 4.120 -0.000 0.000 0.245 91 V C 2.313 178.382 176.094 -0.043 0.000 1.045 91 V CA 1.525 63.830 62.300 0.008 0.000 1.024 91 V CB -0.315 31.514 31.823 0.011 0.000 0.651 91 V HN 0.346 nan 8.190 nan 0.000 0.449 92 L N -0.779 120.382 121.223 -0.104 0.000 2.141 92 L HA -0.052 4.287 4.340 -0.000 0.000 0.209 92 L C 0.962 177.533 176.870 -0.498 0.000 1.094 92 L CA 1.084 55.738 54.840 -0.311 0.000 0.763 92 L CB -0.381 41.432 42.059 -0.410 0.000 0.908 92 L HN 0.462 nan 8.230 nan 0.000 0.437 93 H N -0.645 118.442 119.070 0.028 0.000 2.348 93 H HA 0.306 4.861 4.556 -0.000 0.000 0.232 93 H C -2.308 173.044 175.328 0.040 0.000 1.419 93 H CA -2.129 53.939 56.048 0.034 0.000 1.416 93 H CB 0.165 29.950 29.762 0.037 0.000 1.510 93 H HN -0.002 nan 8.280 nan 0.000 0.507 94 P HA 0.066 nan 4.420 nan 0.000 0.265 94 P C 1.223 178.581 177.300 0.096 0.000 1.193 94 P CA 1.101 64.250 63.100 0.082 0.000 0.765 94 P CB 0.828 32.562 31.700 0.057 0.000 0.823 95 G N 2.319 111.174 108.800 0.091 0.000 2.213 95 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.226 95 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.226 95 G C 0.216 175.175 174.900 0.099 0.000 0.992 95 G CA 0.096 45.249 45.100 0.089 0.000 0.632 95 G HN 0.685 nan 8.290 nan 0.000 0.511 96 I N 1.090 121.727 120.570 0.111 0.000 2.662 96 I HA 0.711 4.880 4.170 -0.000 0.000 0.291 96 I C 0.910 177.088 176.117 0.101 0.000 1.046 96 I CA -0.141 61.227 61.300 0.115 0.000 1.361 96 I CB 1.215 39.282 38.000 0.111 0.000 1.429 96 I HN 0.401 nan 8.210 nan 0.000 0.558 97 S N 3.745 119.514 115.700 0.116 0.000 2.589 97 S HA 0.167 4.637 4.470 -0.000 0.000 0.265 97 S C 0.985 175.597 174.600 0.020 0.000 1.342 97 S CA -0.546 57.677 58.200 0.038 0.000 1.005 97 S CB 1.529 64.709 63.200 -0.032 0.000 0.909 97 S HN 0.585 nan 8.310 nan 0.000 0.555 98 V N 1.167 121.063 119.914 -0.030 0.000 2.453 98 V HA -0.103 4.017 4.120 -0.000 0.000 0.247 98 V C 1.979 178.069 176.094 -0.008 0.000 1.048 98 V CA 1.848 64.150 62.300 0.003 0.000 1.049 98 V CB -1.462 30.370 31.823 0.015 0.000 0.672 98 V HN 0.931 nan 8.190 nan 0.000 0.457 99 Y N 1.529 121.722 120.300 -0.178 0.000 2.165 99 Y HA -0.267 4.283 4.550 -0.000 0.000 0.286 99 Y C 2.443 178.290 175.900 -0.089 0.000 1.155 99 Y CA 2.123 60.085 58.100 -0.229 0.000 1.164 99 Y CB -0.185 38.146 38.460 -0.215 0.000 0.978 99 Y HN 0.330 nan 8.280 nan 0.000 0.513 100 D N -0.166 120.348 120.400 0.191 0.000 2.117 100 D HA -0.160 4.480 4.640 -0.000 0.000 0.198 100 D C 2.241 178.532 176.300 -0.014 0.000 0.982 100 D CA 1.437 55.569 54.000 0.221 0.000 0.828 100 D CB -0.533 40.483 40.800 0.360 0.000 0.967 100 D HN 0.474 nan 8.370 nan 0.000 0.464 101 A N 0.008 122.813 122.820 -0.025 0.000 1.969 101 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 101 A C 2.075 179.556 177.584 -0.171 0.000 1.169 101 A CA 0.909 52.916 52.037 -0.050 0.000 0.635 101 A CB -0.752 18.246 19.000 -0.003 0.000 0.810 101 A HN 0.311 nan 8.150 nan 0.000 0.445 102 Y N -0.920 119.126 120.300 -0.423 0.000 2.286 102 Y HA -0.090 4.460 4.550 -0.000 0.000 0.293 102 Y C 2.400 177.811 175.900 -0.816 0.000 1.124 102 Y CA 1.937 59.661 58.100 -0.627 0.000 1.178 102 Y CB 0.070 38.076 38.460 -0.756 0.000 1.010 102 Y HN 0.463 nan 8.280 nan 0.000 0.536 103 H N -2.508 116.122 119.070 -0.732 0.000 2.557 103 H HA 0.135 4.691 4.556 -0.000 0.000 0.281 103 H C 0.307 175.115 175.328 -0.867 0.000 0.990 103 H CA 0.763 56.199 56.048 -1.021 0.000 1.278 103 H CB 0.223 28.926 29.762 -1.765 0.000 1.451 103 H HN 0.284 nan 8.280 nan 0.000 0.516 104 F N 0.668 120.585 119.950 -0.055 0.000 2.698 104 F HA 0.454 4.981 4.527 -0.000 0.000 0.304 104 F C 1.104 176.860 175.800 -0.073 0.000 1.108 104 F CA -0.969 57.005 58.000 -0.044 0.000 1.263 104 F CB -0.216 38.781 39.000 -0.005 0.000 1.013 104 F HN -0.088 nan 8.300 nan 0.000 0.532 105 A N 0.533 123.340 122.820 -0.022 0.000 2.555 105 A HA 0.029 4.349 4.320 -0.000 0.000 0.233 105 A C 1.716 179.291 177.584 -0.014 0.000 1.060 105 A CA 0.008 52.023 52.037 -0.038 0.000 0.759 105 A CB 0.354 19.292 19.000 -0.104 0.000 0.995 105 A HN 0.333 nan 8.150 nan 0.000 0.506 106 K N 1.141 121.540 120.400 -0.001 0.000 2.148 106 K HA 0.078 4.398 4.320 -0.000 0.000 0.204 106 K C 0.831 177.424 176.600 -0.011 0.000 1.050 106 K CA 1.407 57.696 56.287 0.003 0.000 0.942 106 K CB -0.116 32.395 32.500 0.019 0.000 0.724 106 K HN 0.833 nan 8.250 nan 0.000 0.446 107 A N 0.264 123.072 122.820 -0.020 0.000 2.301 107 A HA 0.656 4.976 4.320 -0.000 0.000 0.298 107 A C -0.495 177.044 177.584 -0.075 0.000 1.185 107 A CA -0.415 51.600 52.037 -0.037 0.000 0.830 107 A CB 0.750 19.737 19.000 -0.022 0.000 1.112 107 A HN 0.291 nan 8.150 nan 0.000 0.508 108 A N 4.667 127.438 122.820 -0.082 0.000 2.454 108 A HA 0.550 4.870 4.320 -0.000 0.000 0.260 108 A C -1.155 176.312 177.584 -0.196 0.000 1.106 108 A CA -1.269 50.692 52.037 -0.127 0.000 0.780 108 A CB -0.060 18.889 19.000 -0.085 0.000 1.044 108 A HN 0.636 nan 8.150 nan 0.000 0.498 109 P HA -0.178 nan 4.420 nan 0.000 0.219 109 P C 1.315 178.292 177.300 -0.539 0.000 1.146 109 P CA 1.875 64.581 63.100 -0.658 0.000 0.808 109 P CB -0.003 30.868 31.700 -1.382 0.000 0.779 110 S N -1.639 113.873 115.700 -0.314 0.000 2.522 110 S HA -0.014 4.456 4.470 -0.000 0.000 0.227 110 S C 1.641 176.215 174.600 -0.043 0.000 0.986 110 S CA 0.344 58.492 58.200 -0.088 0.000 0.929 110 S CB -0.585 62.620 63.200 0.009 0.000 0.769 110 S HN 0.040 nan 8.310 nan 0.000 0.529 111 Q N 0.163 119.924 119.800 -0.064 0.000 2.319 111 Q HA 0.292 4.632 4.340 -0.000 0.000 0.202 111 Q C -0.504 175.474 176.000 -0.036 0.000 0.896 111 Q CA -0.247 55.529 55.803 -0.045 0.000 0.942 111 Q CB -0.397 28.307 28.738 -0.057 0.000 1.083 111 Q HN 0.771 nan 8.270 nan 0.000 0.510 112 Y N 1.968 122.188 120.300 -0.132 0.000 2.717 112 Y HA -0.028 4.522 4.550 -0.000 0.000 0.330 112 Y C -0.334 175.513 175.900 -0.088 0.000 1.217 112 Y CA 0.223 58.254 58.100 -0.115 0.000 1.506 112 Y CB 0.458 38.843 38.460 -0.125 0.000 1.268 112 Y HN -0.075 nan 8.280 nan 0.000 0.561 113 D N 5.267 125.229 120.400 -0.731 0.000 2.454 113 D HA 0.073 4.713 4.640 -0.000 0.000 0.247 113 D C 0.147 176.064 176.300 -0.638 0.000 1.129 113 D CA -0.455 53.251 54.000 -0.489 0.000 0.877 113 D CB 0.293 40.908 40.800 -0.308 0.000 1.082 113 D HN 0.603 nan 8.370 nan 0.000 0.537 114 Y N 4.182 124.208 120.300 -0.457 0.000 2.128 114 Y HA -0.235 4.315 4.550 -0.000 0.000 0.284 114 Y C 1.919 177.724 175.900 -0.159 0.000 1.154 114 Y CA 1.560 59.533 58.100 -0.213 0.000 1.149 114 Y CB 0.223 38.623 38.460 -0.099 0.000 0.976 114 Y HN 0.370 nan 8.280 nan 0.000 0.505 115 R N -0.154 120.327 120.500 -0.032 0.000 2.091 115 R HA -0.144 4.196 4.340 -0.000 0.000 0.238 115 R C 2.431 178.634 176.300 -0.161 0.000 1.136 115 R CA 1.687 57.764 56.100 -0.037 0.000 0.959 115 R CB -1.290 29.004 30.300 -0.010 0.000 0.856 115 R HN 0.544 nan 8.270 nan 0.000 0.437 116 S N -1.283 114.292 115.700 -0.208 0.000 2.503 116 S HA 0.128 4.598 4.470 -0.000 0.000 0.215 116 S C 1.741 176.188 174.600 -0.255 0.000 1.003 116 S CA -0.021 58.057 58.200 -0.202 0.000 0.910 116 S CB 0.276 63.378 63.200 -0.164 0.000 0.790 116 S HN 0.149 nan 8.310 nan 0.000 0.514 117 M N 2.412 121.786 119.600 -0.376 0.000 2.308 117 M HA 0.235 4.715 4.480 -0.000 0.000 0.269 117 M C 0.172 176.317 176.300 -0.259 0.000 1.040 117 M CA -0.248 54.846 55.300 -0.345 0.000 1.024 117 M CB 0.184 32.470 32.600 -0.524 0.000 1.465 117 M HN 0.389 nan 8.290 nan 0.000 0.517 118 N N 1.822 120.278 118.700 -0.407 0.000 2.483 118 N HA 0.118 4.858 4.740 -0.000 0.000 0.264 118 N C -0.938 174.456 175.510 -0.194 0.000 1.197 118 N CA 0.524 53.321 53.050 -0.421 0.000 0.927 118 N CB 1.039 38.762 38.487 -1.273 0.000 1.065 118 N HN 0.232 nan 8.380 nan 0.000 0.461 119 M N 1.665 121.257 119.600 -0.014 0.000 2.478 119 M HA 0.191 4.671 4.480 -0.000 0.000 0.327 119 M C 1.040 177.289 176.300 -0.085 0.000 1.187 119 M CA -0.871 54.414 55.300 -0.025 0.000 1.022 119 M CB 1.633 34.251 32.600 0.030 0.000 1.629 119 M HN 0.424 nan 8.290 nan 0.000 0.461 120 K N 0.528 120.873 120.400 -0.092 0.000 2.361 120 K HA 0.108 4.428 4.320 -0.000 0.000 0.196 120 K C 0.032 176.607 176.600 -0.041 0.000 1.039 120 K CA 0.726 56.944 56.287 -0.115 0.000 1.001 120 K CB 0.208 32.660 32.500 -0.080 0.000 0.795 120 K HN 0.616 nan 8.250 nan 0.000 0.495 121 Q N 0.874 120.676 119.800 0.004 0.000 2.347 121 Q HA 0.353 4.693 4.340 -0.000 0.000 0.262 121 Q C -0.320 175.720 176.000 0.067 0.000 0.980 121 Q CA -0.184 55.643 55.803 0.041 0.000 0.867 121 Q CB 1.504 30.262 28.738 0.033 0.000 1.242 121 Q HN 0.083 nan 8.270 nan 0.000 0.453 122 M N 0.351 120.002 119.600 0.085 0.000 2.368 122 M HA 0.151 4.631 4.480 -0.000 0.000 0.311 122 M C 1.312 177.649 176.300 0.061 0.000 1.168 122 M CA -0.149 55.192 55.300 0.069 0.000 1.044 122 M CB 1.186 33.799 32.600 0.022 0.000 1.506 122 M HN 0.612 nan 8.290 nan 0.000 0.475 123 S N -0.684 115.044 115.700 0.047 0.000 2.458 123 S HA 0.202 4.672 4.470 -0.000 0.000 0.223 123 S C 1.418 176.068 174.600 0.084 0.000 1.019 123 S CA 0.422 58.659 58.200 0.060 0.000 0.937 123 S CB -0.019 63.212 63.200 0.052 0.000 0.788 123 S HN 1.155 nan 8.310 nan 0.000 0.511 124 G N 1.497 110.352 108.800 0.091 0.000 2.176 124 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.253 124 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.253 124 G C 0.150 175.132 174.900 0.136 0.000 0.979 124 G CA 0.226 45.423 45.100 0.161 0.000 0.641 124 G HN 0.592 nan 8.290 nan 0.000 0.530 125 N N 0.024 118.777 118.700 0.089 0.000 2.366 125 N HA 0.357 5.097 4.740 -0.000 0.000 0.277 125 N C 2.245 177.797 175.510 0.071 0.000 1.275 125 N CA 0.448 53.543 53.050 0.075 0.000 0.964 125 N CB 1.101 39.621 38.487 0.056 0.000 1.167 125 N HN 0.636 nan 8.380 nan 0.000 0.568 126 V N -1.424 118.520 119.914 0.050 0.000 2.982 126 V HA -0.130 3.990 4.120 -0.000 0.000 0.265 126 V C 1.742 177.893 176.094 0.096 0.000 1.122 126 V CA 2.149 64.476 62.300 0.045 0.000 1.143 126 V CB -1.664 30.149 31.823 -0.016 0.000 0.726 126 V HN 0.773 nan 8.190 nan 0.000 0.507 127 T N -3.654 110.974 114.554 0.123 0.000 3.067 127 T HA -0.037 4.313 4.350 -0.000 0.000 0.257 127 T C 1.657 176.468 174.700 0.184 0.000 1.105 127 T CA 1.112 63.380 62.100 0.279 0.000 1.104 127 T CB -0.448 68.528 68.868 0.181 0.000 0.925 127 T HN 0.509 nan 8.240 nan 0.000 0.498 128 T N 2.986 117.560 114.554 0.034 0.000 2.746 128 T HA -0.011 4.339 4.350 -0.000 0.000 0.267 128 T C -0.618 173.948 174.700 -0.223 0.000 1.039 128 T CA 1.175 63.189 62.100 -0.144 0.000 1.142 128 T CB -1.376 67.322 68.868 -0.283 0.000 0.866 128 T HN 0.376 nan 8.240 nan 0.000 0.444 129 P HA 0.001 nan 4.420 nan 0.000 0.217 129 P C 1.316 178.562 177.300 -0.089 0.000 1.148 129 P CA 0.965 64.042 63.100 -0.038 0.000 0.828 129 P CB -0.194 31.523 31.700 0.028 0.000 0.783 130 I N -2.021 118.469 120.570 -0.133 0.000 2.584 130 I HA -0.110 4.060 4.170 -0.000 0.000 0.255 130 I C 2.072 178.095 176.117 -0.158 0.000 1.145 130 I CA 0.818 61.992 61.300 -0.209 0.000 1.462 130 I CB -0.486 37.209 38.000 -0.509 0.000 1.102 130 I HN -0.174 nan 8.210 nan 0.000 0.433 131 V N 1.500 121.340 119.914 -0.123 0.000 2.307 131 V HA -0.262 3.858 4.120 -0.000 0.000 0.245 131 V C 2.840 178.701 176.094 -0.389 0.000 1.045 131 V CA 1.994 64.167 62.300 -0.211 0.000 1.024 131 V CB -0.967 30.778 31.823 -0.130 0.000 0.651 131 V HN 0.466 nan 8.190 nan 0.000 0.449 132 A N -0.190 122.457 122.820 -0.289 0.000 1.940 132 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 132 A C 2.172 179.489 177.584 -0.446 0.000 1.176 132 A CA 2.231 54.071 52.037 -0.329 0.000 0.631 132 A CB -0.566 18.254 19.000 -0.299 0.000 0.814 132 A HN 0.478 nan 8.150 nan 0.000 0.446 133 L N -0.554 120.536 121.223 -0.222 0.000 2.093 133 L HA 0.038 4.378 4.340 -0.000 0.000 0.208 133 L C 2.635 179.356 176.870 -0.248 0.000 1.085 133 L CA 1.942 56.726 54.840 -0.093 0.000 0.755 133 L CB -0.671 41.350 42.059 -0.063 0.000 0.904 133 L HN 0.321 nan 8.230 nan 0.000 0.435 134 A N -1.071 121.526 122.820 -0.371 0.000 1.940 134 A HA -0.274 4.046 4.320 -0.000 0.000 0.219 134 A C 2.098 179.439 177.584 -0.406 0.000 1.176 134 A CA 2.035 53.760 52.037 -0.520 0.000 0.631 134 A CB -1.126 17.805 19.000 -0.115 0.000 0.814 134 A HN 0.724 nan 8.150 nan 0.000 0.446 135 H N -3.498 115.472 119.070 -0.168 0.000 2.423 135 H HA -0.105 4.451 4.556 -0.000 0.000 0.297 135 H C 1.930 177.102 175.328 -0.260 0.000 1.075 135 H CA 1.413 57.317 56.048 -0.241 0.000 1.342 135 H CB -0.155 29.303 29.762 -0.505 0.000 1.395 135 H HN 0.692 nan 8.280 nan 0.000 0.530 136 Y N 1.450 121.727 120.300 -0.037 0.000 2.181 136 Y HA -0.217 4.333 4.550 -0.000 0.000 0.288 136 Y C 1.988 177.827 175.900 -0.103 0.000 1.146 136 Y CA 1.284 59.462 58.100 0.129 0.000 1.164 136 Y CB -0.324 38.309 38.460 0.289 0.000 0.982 136 Y HN 0.070 nan 8.280 nan 0.000 0.515 137 L N -1.713 119.270 121.223 -0.400 0.000 2.056 137 L HA -0.193 4.147 4.340 -0.000 0.000 0.207 137 L C 1.581 178.083 176.870 -0.614 0.000 1.078 137 L CA 1.073 55.440 54.840 -0.789 0.000 0.749 137 L CB -0.414 40.669 42.059 -1.625 0.000 0.901 137 L HN 0.392 nan 8.230 nan 0.000 0.433 138 W N -1.814 119.307 121.300 -0.297 0.000 2.592 138 W HA 0.339 4.999 4.660 -0.000 0.000 0.306 138 W C 1.901 178.296 176.519 -0.208 0.000 0.991 138 W CA 0.304 57.412 57.345 -0.395 0.000 1.430 138 W CB -0.733 28.181 29.460 -0.911 0.000 1.017 138 W HN 0.017 nan 8.180 nan 0.000 0.557 139 G N 1.390 110.223 108.800 0.055 0.000 2.650 139 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.214 139 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.214 139 G C 0.678 175.618 174.900 0.067 0.000 1.136 139 G CA 0.402 45.589 45.100 0.145 0.000 0.789 139 G HN 0.119 nan 8.290 nan 0.000 0.536 140 N N -0.652 118.072 118.700 0.040 0.000 2.725 140 N HA -0.204 4.536 4.740 -0.000 0.000 0.249 140 N C 1.456 176.994 175.510 0.047 0.000 1.103 140 N CA 1.704 54.779 53.050 0.040 0.000 0.707 140 N CB -1.520 37.002 38.487 0.058 0.000 1.043 140 N HN 1.072 nan 8.380 nan 0.000 0.553 141 G N -2.065 106.773 108.800 0.064 0.000 2.159 141 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.256 141 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.256 141 G C 0.349 175.314 174.900 0.108 0.000 0.977 141 G CA 0.890 46.071 45.100 0.134 0.000 0.652 141 G HN 1.279 nan 8.290 nan 0.000 0.531 142 A N -0.071 122.759 122.820 0.018 0.000 2.498 142 A HA 0.520 4.840 4.320 -0.000 0.000 0.239 142 A C 0.555 178.128 177.584 -0.019 0.000 1.068 142 A CA 0.710 52.738 52.037 -0.016 0.000 0.766 142 A CB 0.232 19.196 19.000 -0.060 0.000 1.003 142 A HN 0.609 nan 8.150 nan 0.000 0.497 143 E N 0.864 121.080 120.200 0.027 0.000 2.360 143 E HA 0.221 4.571 4.350 -0.000 0.000 0.269 143 E C 0.035 176.641 176.600 0.010 0.000 1.022 143 E CA -0.119 56.331 56.400 0.082 0.000 0.887 143 E CB 0.438 30.178 29.700 0.066 0.000 0.990 143 E HN 0.558 nan 8.360 nan 0.000 0.426 144 R N 1.387 121.940 120.500 0.088 0.000 2.902 144 R HA 0.541 4.881 4.340 -0.000 0.000 0.258 144 R C -0.640 175.733 176.300 0.121 0.000 1.071 144 R CA -0.835 55.279 56.100 0.023 0.000 1.024 144 R CB 1.623 31.905 30.300 -0.030 0.000 1.184 144 R HN 0.637 nan 8.270 nan 0.000 0.492 145 S N -1.295 114.468 115.700 0.105 0.000 2.588 145 S HA 0.611 5.081 4.470 -0.000 0.000 0.275 145 S C -1.198 173.490 174.600 0.147 0.000 1.130 145 S CA -0.782 57.499 58.200 0.135 0.000 0.855 145 S CB 2.044 65.299 63.200 0.091 0.000 1.116 145 S HN 0.340 nan 8.310 nan 0.000 0.472 146 V N 2.199 122.222 119.914 0.181 0.000 2.760 146 V HA 0.531 4.651 4.120 -0.000 0.000 0.309 146 V C -1.004 175.181 176.094 0.153 0.000 1.077 146 V CA -0.832 61.575 62.300 0.178 0.000 0.910 146 V CB 1.882 33.865 31.823 0.268 0.000 1.008 146 V HN 1.074 nan 8.190 nan 0.000 0.424 147 N N 4.854 123.628 118.700 0.122 0.000 2.470 147 N HA 0.117 4.857 4.740 -0.000 0.000 0.268 147 N C 1.204 176.778 175.510 0.107 0.000 1.136 147 N CA 0.150 53.262 53.050 0.103 0.000 0.961 147 N CB 1.367 39.903 38.487 0.083 0.000 1.067 147 N HN 0.895 nan 8.380 nan 0.000 0.468 148 I N 3.797 124.427 120.570 0.099 0.000 2.367 148 I HA -0.345 3.825 4.170 -0.000 0.000 0.256 148 I C 1.750 177.918 176.117 0.085 0.000 1.132 148 I CA 1.553 62.906 61.300 0.088 0.000 1.397 148 I CB 0.075 38.119 38.000 0.074 0.000 1.074 148 I HN 0.683 nan 8.210 nan 0.000 0.435 149 A N -0.082 122.788 122.820 0.083 0.000 2.209 149 A HA -0.090 4.230 4.320 -0.000 0.000 0.212 149 A C 1.549 179.188 177.584 0.091 0.000 1.158 149 A CA 1.150 53.237 52.037 0.084 0.000 0.742 149 A CB -0.451 18.596 19.000 0.080 0.000 0.790 149 A HN 0.531 nan 8.150 nan 0.000 0.472 150 N N -0.443 118.318 118.700 0.101 0.000 2.205 150 N HA 0.125 4.865 4.740 -0.000 0.000 0.201 150 N C 1.063 176.649 175.510 0.126 0.000 1.128 150 N CA 0.523 53.638 53.050 0.109 0.000 0.867 150 N CB 0.325 38.877 38.487 0.110 0.000 0.996 150 N HN 0.770 nan 8.380 nan 0.000 0.503 151 I N -3.494 117.150 120.570 0.124 0.000 3.928 151 I HA 0.404 4.574 4.170 -0.000 0.000 0.335 151 I C 0.807 176.998 176.117 0.124 0.000 1.325 151 I CA -0.147 61.227 61.300 0.124 0.000 1.107 151 I CB -0.101 37.953 38.000 0.089 0.000 1.014 151 I HN -0.080 nan 8.210 nan 0.000 0.400 152 G N 2.701 111.583 108.800 0.135 0.000 2.273 152 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.280 152 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.280 152 G C 0.030 175.080 174.900 0.250 0.000 1.047 152 G CA 0.083 45.284 45.100 0.167 0.000 0.869 152 G HN 0.469 nan 8.290 nan 0.000 0.502 153 L N -0.471 120.881 121.223 0.215 0.000 2.499 153 L HA 0.226 4.566 4.340 -0.000 0.000 0.273 153 L C 0.852 177.831 176.870 0.182 0.000 1.195 153 L CA 0.661 55.659 54.840 0.263 0.000 0.882 153 L CB 0.509 42.645 42.059 0.127 0.000 1.133 153 L HN 0.193 nan 8.230 nan 0.000 0.483 154 K N 5.230 125.702 120.400 0.119 0.000 2.507 154 K HA 0.488 4.808 4.320 -0.000 0.000 0.253 154 K C -1.109 175.447 176.600 -0.074 0.000 0.969 154 K CA -0.642 55.574 56.287 -0.119 0.000 0.908 154 K CB 1.853 34.091 32.500 -0.436 0.000 1.127 154 K HN 0.334 nan 8.250 nan 0.000 0.437 155 I N 2.414 122.989 120.570 0.008 0.000 2.321 155 I HA 0.179 4.349 4.170 -0.000 0.000 0.291 155 I C 0.070 176.216 176.117 0.048 0.000 0.998 155 I CA -0.499 60.831 61.300 0.050 0.000 1.227 155 I CB 1.317 39.356 38.000 0.065 0.000 1.368 155 I HN 0.447 nan 8.210 nan 0.000 0.466 156 S N 8.809 124.536 115.700 0.046 0.000 2.422 156 S HA 0.314 4.784 4.470 -0.000 0.000 0.298 156 S C -1.655 172.922 174.600 -0.038 0.000 1.118 156 S CA -0.989 57.237 58.200 0.043 0.000 1.083 156 S CB 1.337 64.559 63.200 0.037 0.000 0.971 156 S HN 0.437 nan 8.310 nan 0.000 0.478 157 P HA -0.008 nan 4.420 nan 0.000 0.221 157 P C 1.386 178.484 177.300 -0.338 0.000 1.150 157 P CA 0.762 63.708 63.100 -0.258 0.000 0.800 157 P CB 0.068 31.647 31.700 -0.203 0.000 0.787 158 M N -0.665 118.806 119.600 -0.214 0.000 2.358 158 M HA -0.109 4.371 4.480 -0.000 0.000 0.264 158 M C 1.401 177.607 176.300 -0.158 0.000 1.064 158 M CA 1.536 56.712 55.300 -0.206 0.000 1.093 158 M CB -1.005 31.556 32.600 -0.064 0.000 1.401 158 M HN 0.044 nan 8.290 nan 0.000 0.440 159 K N -0.057 120.266 120.400 -0.127 0.000 2.426 159 K HA 0.209 4.529 4.320 -0.000 0.000 0.193 159 K C 0.397 176.908 176.600 -0.148 0.000 1.028 159 K CA 0.271 56.504 56.287 -0.090 0.000 1.047 159 K CB 0.362 32.858 32.500 -0.008 0.000 0.821 159 K HN 0.308 nan 8.250 nan 0.000 0.513 160 I N 2.422 122.817 120.570 -0.291 0.000 2.312 160 I HA 0.003 4.173 4.170 -0.000 0.000 0.291 160 I C 0.931 176.878 176.117 -0.283 0.000 1.031 160 I CA -0.505 60.561 61.300 -0.389 0.000 1.293 160 I CB 1.000 38.564 38.000 -0.726 0.000 1.403 160 I HN -0.000 nan 8.210 nan 0.000 0.484 161 N N 4.159 122.750 118.700 -0.183 0.000 2.036 161 N HA -0.283 4.457 4.740 -0.000 0.000 0.199 161 N C 1.618 177.025 175.510 -0.171 0.000 1.036 161 N CA 1.604 54.566 53.050 -0.145 0.000 0.870 161 N CB -0.182 38.251 38.487 -0.090 0.000 1.055 161 N HN 0.644 nan 8.380 nan 0.000 0.436 162 Q N 0.206 119.904 119.800 -0.171 0.000 2.135 162 Q HA -0.103 4.237 4.340 -0.000 0.000 0.204 162 Q C 2.041 177.907 176.000 -0.224 0.000 0.981 162 Q CA 1.238 56.941 55.803 -0.166 0.000 0.856 162 Q CB -0.038 28.622 28.738 -0.129 0.000 0.902 162 Q HN 0.428 nan 8.270 nan 0.000 0.425 163 I N 0.127 120.513 120.570 -0.307 0.000 2.277 163 I HA -0.211 3.959 4.170 -0.000 0.000 0.243 163 I C 2.542 178.423 176.117 -0.393 0.000 1.094 163 I CA 0.913 61.981 61.300 -0.386 0.000 1.393 163 I CB -0.333 37.344 38.000 -0.538 0.000 1.078 163 I HN 0.163 nan 8.210 nan 0.000 0.417 164 K N 1.153 121.342 120.400 -0.352 0.000 2.074 164 K HA -0.268 4.052 4.320 -0.000 0.000 0.209 164 K C 1.664 178.113 176.600 -0.252 0.000 1.048 164 K CA 2.162 58.267 56.287 -0.303 0.000 0.926 164 K CB -0.077 32.289 32.500 -0.222 0.000 0.713 164 K HN 0.221 nan 8.250 nan 0.000 0.444 165 D N 0.661 120.931 120.400 -0.217 0.000 2.087 165 D HA -0.173 4.467 4.640 -0.000 0.000 0.192 165 D C 1.977 178.146 176.300 -0.217 0.000 0.993 165 D CA 1.544 55.432 54.000 -0.185 0.000 0.828 165 D CB -0.322 40.382 40.800 -0.159 0.000 0.968 165 D HN 0.285 nan 8.370 nan 0.000 0.448 166 I N 0.785 121.198 120.570 -0.261 0.000 2.151 166 I HA -0.280 3.890 4.170 -0.000 0.000 0.243 166 I C 2.465 178.401 176.117 -0.302 0.000 1.080 166 I CA 0.943 62.045 61.300 -0.330 0.000 1.339 166 I CB -0.280 37.495 38.000 -0.376 0.000 1.039 166 I HN -0.009 nan 8.210 nan 0.000 0.409 167 I N 0.372 120.756 120.570 -0.311 0.000 2.179 167 I HA -0.259 3.911 4.170 -0.000 0.000 0.242 167 I C 2.421 178.428 176.117 -0.184 0.000 1.088 167 I CA 1.278 62.402 61.300 -0.293 0.000 1.357 167 I CB -0.416 37.278 38.000 -0.509 0.000 1.051 167 I HN 0.148 nan 8.210 nan 0.000 0.409 168 K N 0.783 121.077 120.400 -0.177 0.000 2.283 168 K HA -0.072 4.248 4.320 -0.000 0.000 0.202 168 K C 2.192 178.731 176.600 -0.101 0.000 1.048 168 K CA 1.514 57.731 56.287 -0.117 0.000 0.948 168 K CB -0.443 31.991 32.500 -0.110 0.000 0.742 168 K HN 0.447 nan 8.250 nan 0.000 0.458 169 S N -0.187 115.435 115.700 -0.131 0.000 2.447 169 S HA -0.034 4.436 4.470 -0.000 0.000 0.233 169 S C 1.532 176.079 174.600 -0.088 0.000 1.006 169 S CA 1.013 59.142 58.200 -0.118 0.000 0.957 169 S CB -0.327 62.775 63.200 -0.162 0.000 0.773 169 S HN 0.413 nan 8.310 nan 0.000 0.507 170 G N 0.684 109.438 108.800 -0.077 0.000 2.143 170 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.249 170 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.249 170 G C 0.182 175.072 174.900 -0.018 0.000 0.981 170 G CA 0.143 45.223 45.100 -0.033 0.000 0.665 170 G HN 1.504 nan 8.290 nan 0.000 0.528 171 V N -2.312 117.565 119.914 -0.062 0.000 3.264 171 V HA 0.822 4.942 4.120 -0.000 0.000 0.304 171 V C 0.700 176.881 176.094 0.144 0.000 1.086 171 V CA -0.638 61.657 62.300 -0.008 0.000 1.090 171 V CB 1.850 33.537 31.823 -0.226 0.000 1.112 171 V HN 0.708 nan 8.190 nan 0.000 0.472 172 V N 2.078 122.177 119.914 0.307 0.000 2.733 172 V HA 0.932 5.052 4.120 -0.000 0.000 0.306 172 V C 0.466 176.740 176.094 0.300 0.000 1.084 172 V CA 0.621 63.098 62.300 0.294 0.000 0.905 172 V CB 0.958 32.870 31.823 0.150 0.000 1.010 172 V HN 1.792 nan 8.190 nan 0.000 0.424 173 G N 3.735 112.617 108.800 0.137 0.000 2.270 173 G HA2 0.160 4.120 3.960 -0.000 0.000 0.268 173 G HA3 0.160 4.120 3.960 -0.000 0.000 0.268 173 G C -0.596 173.961 174.900 -0.571 0.000 1.312 173 G CA -0.166 44.783 45.100 -0.250 0.000 1.050 173 G HN 0.735 nan 8.290 nan 0.000 0.474 174 T N 0.787 114.849 114.554 -0.821 0.000 2.794 174 T HA 0.686 5.036 4.350 -0.000 0.000 0.280 174 T C -1.079 173.096 174.700 -0.875 0.000 0.987 174 T CA 0.025 61.776 62.100 -0.581 0.000 0.993 174 T CB 1.002 69.708 68.868 -0.269 0.000 0.939 174 T HN 0.542 nan 8.240 nan 0.000 0.449 175 F N 3.122 123.104 119.950 0.053 0.000 2.539 175 F HA 0.455 4.982 4.527 -0.000 0.000 0.318 175 F C -2.495 173.344 175.800 0.065 0.000 1.135 175 F CA -2.866 55.162 58.000 0.046 0.000 0.915 175 F CB 1.627 40.644 39.000 0.030 0.000 1.176 175 F HN 0.297 nan 8.300 nan 0.000 0.440 176 P HA 0.262 nan 4.420 nan 0.000 0.275 176 P C -0.845 176.555 177.300 0.167 0.000 1.227 176 P CA -0.245 62.949 63.100 0.155 0.000 0.781 176 P CB 1.342 33.106 31.700 0.106 0.000 0.906 177 V N 2.462 122.487 119.914 0.185 0.000 2.540 177 V HA 0.541 4.661 4.120 -0.000 0.000 0.302 177 V C -0.066 176.115 176.094 0.144 0.000 1.035 177 V CA -0.243 62.151 62.300 0.156 0.000 0.873 177 V CB 1.837 33.783 31.823 0.204 0.000 0.992 177 V HN 0.585 nan 8.190 nan 0.000 0.428 178 S N 3.081 118.839 115.700 0.096 0.000 2.673 178 S HA 0.654 5.124 4.470 -0.000 0.000 0.256 178 S C -0.713 173.938 174.600 0.086 0.000 1.141 178 S CA -0.229 58.033 58.200 0.104 0.000 1.109 178 S CB 1.093 64.349 63.200 0.093 0.000 1.101 178 S HN 0.993 nan 8.310 nan 0.000 0.471 179 T N 2.867 117.484 114.554 0.105 0.000 2.843 179 T HA 0.659 5.008 4.350 -0.000 0.000 0.302 179 T C -1.860 172.945 174.700 0.176 0.000 1.232 179 T CA -0.732 61.425 62.100 0.094 0.000 1.009 179 T CB 1.405 70.286 68.868 0.022 0.000 1.254 179 T HN 0.745 nan 8.240 nan 0.000 0.504 180 K N 2.007 122.477 120.400 0.117 0.000 2.259 180 K HA 0.808 5.128 4.320 -0.000 0.000 0.252 180 K C -1.118 175.573 176.600 0.152 0.000 0.936 180 K CA -0.855 55.460 56.287 0.048 0.000 0.810 180 K CB 1.501 33.788 32.500 -0.355 0.000 1.143 180 K HN 0.588 nan 8.250 nan 0.000 0.427 181 F N -1.973 117.914 119.950 -0.106 0.000 2.626 181 F HA 0.481 5.008 4.527 -0.000 0.000 0.311 181 F C -0.983 174.804 175.800 -0.021 0.000 1.088 181 F CA -1.177 56.784 58.000 -0.065 0.000 0.949 181 F CB 1.805 40.784 39.000 -0.036 0.000 1.322 181 F HN 0.341 nan 8.300 nan 0.000 0.461 182 T N 1.366 115.958 114.554 0.062 0.000 2.845 182 T HA 0.213 4.563 4.350 -0.000 0.000 0.288 182 T C -1.241 173.540 174.700 0.135 0.000 0.980 182 T CA -0.165 61.942 62.100 0.012 0.000 1.071 182 T CB 0.169 69.046 68.868 0.016 0.000 0.941 182 T HN 0.684 nan 8.240 nan 0.000 0.487 183 H N 1.407 120.445 119.070 -0.052 0.000 2.744 183 H HA 0.537 5.093 4.556 -0.000 0.000 0.339 183 H C -1.080 174.249 175.328 0.000 0.000 1.004 183 H CA -0.790 55.280 56.048 0.035 0.000 1.257 183 H CB 1.159 30.917 29.762 -0.006 0.000 1.552 183 H HN 0.726 nan 8.280 nan 0.000 0.522 184 A N 4.351 126.976 122.820 -0.325 0.000 2.650 184 A HA 0.148 4.468 4.320 -0.000 0.000 0.320 184 A C 1.527 178.876 177.584 -0.392 0.000 1.466 184 A CA -0.022 51.855 52.037 -0.266 0.000 1.099 184 A CB -0.379 18.529 19.000 -0.153 0.000 1.136 184 A HN 0.885 nan 8.150 nan 0.000 0.532 185 T N 0.220 114.556 114.554 -0.363 0.000 2.759 185 T HA -0.137 4.213 4.350 -0.000 0.000 0.269 185 T C 1.799 176.137 174.700 -0.605 0.000 1.042 185 T CA 1.689 63.508 62.100 -0.470 0.000 1.140 185 T CB -0.437 68.240 68.868 -0.319 0.000 0.864 185 T HN 0.694 nan 8.240 nan 0.000 0.455 186 G N 1.073 109.656 108.800 -0.360 0.000 2.559 186 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.216 186 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.216 186 G C 1.172 175.942 174.900 -0.218 0.000 1.126 186 G CA 0.618 45.558 45.100 -0.266 0.000 0.778 186 G HN 0.434 nan 8.290 nan 0.000 0.543 187 D N -0.643 119.636 120.400 -0.201 0.000 2.219 187 D HA -0.054 4.586 4.640 -0.000 0.000 0.205 187 D C 1.672 177.993 176.300 0.034 0.000 0.970 187 D CA 1.028 55.001 54.000 -0.046 0.000 0.851 187 D CB -0.014 40.809 40.800 0.038 0.000 0.943 187 D HN 0.721 nan 8.370 nan 0.000 0.488 188 Y N -3.040 117.234 120.300 -0.043 0.000 2.590 188 Y HA 0.372 4.922 4.550 -0.000 0.000 0.263 188 Y C -0.172 175.728 175.900 0.000 0.000 1.069 188 Y CA -0.810 57.283 58.100 -0.011 0.000 1.242 188 Y CB 0.148 38.613 38.460 0.007 0.000 1.357 188 Y HN -0.292 nan 8.280 nan 0.000 0.556 189 N N 1.351 119.750 118.700 -0.502 0.000 2.576 189 N HA 0.145 4.885 4.740 -0.000 0.000 0.269 189 N C -0.021 175.356 175.510 -0.222 0.000 1.058 189 N CA -0.185 52.668 53.050 -0.328 0.000 0.860 189 N CB 2.210 40.393 38.487 -0.507 0.000 1.249 189 N HN 0.183 nan 8.380 nan 0.000 0.525 190 V N 4.973 124.825 119.914 -0.103 0.000 2.809 190 V HA -0.044 4.076 4.120 -0.000 0.000 0.256 190 V C 1.679 177.748 176.094 -0.043 0.000 1.080 190 V CA 1.055 63.310 62.300 -0.074 0.000 1.102 190 V CB -0.327 31.471 31.823 -0.042 0.000 0.705 190 V HN 0.584 nan 8.190 nan 0.000 0.475 191 I N 0.112 120.675 120.570 -0.013 0.000 2.188 191 I HA -0.104 4.066 4.170 -0.000 0.000 0.237 191 I C 2.538 178.718 176.117 0.106 0.000 1.073 191 I CA 2.050 63.393 61.300 0.071 0.000 1.359 191 I CB -1.813 36.243 38.000 0.093 0.000 1.083 191 I HN 0.265 nan 8.210 nan 0.000 0.412 192 T N 1.117 115.668 114.554 -0.004 0.000 2.759 192 T HA -0.122 4.228 4.350 -0.000 0.000 0.269 192 T C 1.910 176.396 174.700 -0.356 0.000 1.042 192 T CA 1.417 63.383 62.100 -0.223 0.000 1.140 192 T CB -0.775 67.979 68.868 -0.190 0.000 0.864 192 T HN 0.548 nan 8.240 nan 0.000 0.455 193 G N 1.027 109.681 108.800 -0.243 0.000 2.450 193 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.220 193 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.220 193 G C 1.749 176.563 174.900 -0.144 0.000 1.130 193 G CA 0.905 45.872 45.100 -0.221 0.000 0.760 193 G HN 0.602 nan 8.290 nan 0.000 0.557 194 A N 0.302 123.087 122.820 -0.059 0.000 1.897 194 A HA 0.125 4.445 4.320 -0.000 0.000 0.215 194 A C 2.156 179.801 177.584 0.102 0.000 1.181 194 A CA 1.674 53.719 52.037 0.013 0.000 0.620 194 A CB -0.427 18.611 19.000 0.065 0.000 0.821 194 A HN 0.769 nan 8.150 nan 0.000 0.443 195 Y N -3.721 116.629 120.300 0.084 0.000 2.498 195 Y HA 0.508 5.058 4.550 -0.000 0.000 0.259 195 Y C 1.530 177.544 175.900 0.190 0.000 1.086 195 Y CA -0.092 58.165 58.100 0.261 0.000 1.287 195 Y CB 0.061 38.750 38.460 0.382 0.000 1.146 195 Y HN 0.042 nan 8.280 nan 0.000 0.523 196 L N 0.071 121.028 121.223 -0.443 0.000 2.362 196 L HA 0.396 4.736 4.340 -0.000 0.000 0.204 196 L C 1.814 178.502 176.870 -0.303 0.000 1.060 196 L CA 0.711 55.307 54.840 -0.406 0.000 0.827 196 L CB -0.319 41.372 42.059 -0.613 0.000 1.027 196 L HN 0.568 nan 8.230 nan 0.000 0.474 197 G N 1.151 109.788 108.800 -0.273 0.000 2.591 197 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.298 197 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.298 197 G C 0.054 174.818 174.900 -0.226 0.000 1.195 197 G CA 0.019 44.993 45.100 -0.210 0.000 0.989 197 G HN 0.355 nan 8.290 nan 0.000 0.551 198 N N 2.026 120.620 118.700 -0.176 0.000 2.458 198 N HA 0.500 5.240 4.740 -0.000 0.000 0.270 198 N C 0.543 175.944 175.510 -0.182 0.000 1.102 198 N CA 0.688 53.650 53.050 -0.146 0.000 0.967 198 N CB 0.914 39.349 38.487 -0.087 0.000 1.078 198 N HN 0.827 nan 8.380 nan 0.000 0.471 199 I N -1.905 118.552 120.570 -0.189 0.000 3.023 199 I HA 0.605 4.775 4.170 -0.000 0.000 0.312 199 I C -0.444 175.652 176.117 -0.035 0.000 1.056 199 I CA -0.786 60.354 61.300 -0.267 0.000 1.033 199 I CB 2.181 39.911 38.000 -0.450 0.000 1.233 199 I HN 0.075 nan 8.210 nan 0.000 0.462 200 T N 4.356 118.991 114.554 0.135 0.000 2.792 200 T HA 0.650 5.000 4.350 -0.000 0.000 0.280 200 T C -0.349 174.336 174.700 -0.025 0.000 0.990 200 T CA -0.468 61.640 62.100 0.014 0.000 0.960 200 T CB 1.416 70.320 68.868 0.061 0.000 0.939 200 T HN 0.385 nan 8.240 nan 0.000 0.439 201 L N 2.429 123.435 121.223 -0.362 0.000 2.346 201 L HA 0.664 5.004 4.340 -0.000 0.000 0.274 201 L C -0.148 176.578 176.870 -0.239 0.000 1.007 201 L CA -1.259 53.353 54.840 -0.380 0.000 0.818 201 L CB 2.067 43.673 42.059 -0.756 0.000 1.284 201 L HN 0.414 nan 8.230 nan 0.000 0.424 202 K N 1.142 121.582 120.400 0.066 0.000 2.185 202 K HA 0.506 4.826 4.320 -0.000 0.000 0.269 202 K C -0.726 176.016 176.600 0.238 0.000 0.987 202 K CA -0.144 56.266 56.287 0.205 0.000 0.865 202 K CB 1.745 34.402 32.500 0.261 0.000 1.090 202 K HN 0.526 nan 8.250 nan 0.000 0.450 203 T N 3.122 117.873 114.554 0.329 0.000 2.876 203 T HA 0.490 4.839 4.350 -0.000 0.000 0.289 203 T C -1.559 173.289 174.700 0.246 0.000 1.014 203 T CA -0.665 61.617 62.100 0.303 0.000 0.986 203 T CB 0.686 69.779 68.868 0.374 0.000 1.021 203 T HN 0.696 nan 8.240 nan 0.000 0.458 204 E N 1.893 122.223 120.200 0.216 0.000 2.272 204 E HA 0.704 5.054 4.350 -0.000 0.000 0.269 204 E C -0.023 176.680 176.600 0.171 0.000 0.877 204 E CA -1.091 55.421 56.400 0.187 0.000 0.755 204 E CB 2.186 31.956 29.700 0.118 0.000 1.192 204 E HN 0.890 nan 8.360 nan 0.000 0.422 205 G N 0.988 109.905 108.800 0.195 0.000 2.393 205 G HA2 0.388 4.348 3.960 -0.000 0.000 0.264 205 G HA3 0.388 4.348 3.960 -0.000 0.000 0.264 205 G C -1.261 173.713 174.900 0.124 0.000 1.221 205 G CA -0.565 44.558 45.100 0.039 0.000 0.912 205 G HN 0.344 nan 8.290 nan 0.000 0.483 206 T N 0.591 115.149 114.554 0.006 0.000 2.879 206 T HA 0.567 4.917 4.350 -0.000 0.000 0.290 206 T C -1.279 173.553 174.700 0.221 0.000 0.993 206 T CA -0.229 61.932 62.100 0.102 0.000 0.975 206 T CB 1.729 70.606 68.868 0.015 0.000 0.981 206 T HN 0.675 nan 8.240 nan 0.000 0.439 207 L N 3.415 124.838 121.223 0.333 0.000 2.296 207 L HA 0.697 5.037 4.340 -0.000 0.000 0.286 207 L C -0.447 176.614 176.870 0.319 0.000 1.023 207 L CA 0.152 55.223 54.840 0.385 0.000 0.812 207 L CB 1.524 43.781 42.059 0.329 0.000 1.223 207 L HN 0.597 nan 8.230 nan 0.000 0.421 208 T N 6.639 121.365 114.554 0.286 0.000 2.786 208 T HA 0.620 4.970 4.350 -0.000 0.000 0.283 208 T C -0.326 174.541 174.700 0.278 0.000 0.992 208 T CA -0.137 62.087 62.100 0.207 0.000 0.954 208 T CB 0.633 69.572 68.868 0.117 0.000 0.934 208 T HN 0.408 nan 8.240 nan 0.000 0.440 209 I N 2.238 122.977 120.570 0.280 0.000 2.433 209 I HA 0.418 4.588 4.170 -0.000 0.000 0.292 209 I C 0.410 176.640 176.117 0.188 0.000 1.001 209 I CA -0.754 60.714 61.300 0.280 0.000 1.119 209 I CB 2.052 40.231 38.000 0.300 0.000 1.289 209 I HN 0.506 nan 8.210 nan 0.000 0.438 210 S N 2.979 118.770 115.700 0.152 0.000 2.707 210 S HA 0.414 4.884 4.470 -0.000 0.000 0.276 210 S C 1.220 175.876 174.600 0.094 0.000 1.179 210 S CA -0.283 57.976 58.200 0.099 0.000 0.992 210 S CB 1.714 64.956 63.200 0.069 0.000 1.030 210 S HN 0.777 nan 8.310 nan 0.000 0.554 211 A N 1.542 124.403 122.820 0.067 0.000 2.019 211 A HA -0.124 4.196 4.320 -0.000 0.000 0.219 211 A C 1.423 179.040 177.584 0.055 0.000 1.164 211 A CA 1.390 53.462 52.037 0.059 0.000 0.644 211 A CB -0.602 18.424 19.000 0.042 0.000 0.805 211 A HN 0.784 nan 8.150 nan 0.000 0.449 212 N N -1.334 117.397 118.700 0.053 0.000 2.270 212 N HA 0.248 4.988 4.740 -0.000 0.000 0.198 212 N C 0.991 176.538 175.510 0.062 0.000 1.117 212 N CA 0.960 54.038 53.050 0.047 0.000 0.845 212 N CB 0.167 38.673 38.487 0.032 0.000 0.980 212 N HN 0.690 nan 8.380 nan 0.000 0.486 213 G N -0.329 108.525 108.800 0.091 0.000 2.176 213 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.232 213 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.232 213 G C -0.272 174.737 174.900 0.182 0.000 0.986 213 G CA -0.021 45.160 45.100 0.134 0.000 0.643 213 G HN 0.328 nan 8.290 nan 0.000 0.522 214 S N 1.730 117.495 115.700 0.109 0.000 2.531 214 S HA 0.537 5.007 4.470 -0.000 0.000 0.279 214 S C 0.166 174.852 174.600 0.143 0.000 1.305 214 S CA 0.239 58.462 58.200 0.039 0.000 1.058 214 S CB 0.189 63.382 63.200 -0.012 0.000 0.899 214 S HN 0.657 nan 8.310 nan 0.000 0.493 215 W N 1.189 122.514 121.300 0.043 0.000 2.950 215 W HA 0.657 5.317 4.660 -0.000 0.000 0.340 215 W C -1.383 175.176 176.519 0.066 0.000 1.139 215 W CA -0.963 56.420 57.345 0.063 0.000 1.188 215 W CB 0.775 30.273 29.460 0.064 0.000 1.426 215 W HN 0.308 nan 8.180 nan 0.000 0.531 216 T N 2.601 117.372 114.554 0.361 0.000 2.881 216 T HA 0.311 4.661 4.350 -0.000 0.000 0.290 216 T C -1.855 173.112 174.700 0.444 0.000 1.000 216 T CA -0.338 61.918 62.100 0.260 0.000 0.978 216 T CB 1.724 70.641 68.868 0.083 0.000 0.997 216 T HN 0.330 nan 8.240 nan 0.000 0.443 217 Y N 3.885 124.387 120.300 0.337 0.000 2.331 217 Y HA 0.493 5.043 4.550 -0.000 0.000 0.338 217 Y C -0.390 175.599 175.900 0.148 0.000 0.976 217 Y CA -1.144 57.098 58.100 0.236 0.000 1.137 217 Y CB 0.744 39.349 38.460 0.241 0.000 1.172 217 Y HN 0.488 nan 8.280 nan 0.000 0.478 218 N N 4.258 122.682 118.700 -0.460 0.000 2.392 218 N HA 0.686 5.426 4.740 -0.000 0.000 0.283 218 N C -0.475 174.606 175.510 -0.716 0.000 1.003 218 N CA -0.171 52.636 53.050 -0.405 0.000 0.892 218 N CB 1.948 40.334 38.487 -0.169 0.000 1.193 218 N HN 0.955 nan 8.380 nan 0.000 0.487 219 G N -0.386 108.122 108.800 -0.487 0.000 2.488 219 G HA2 0.350 4.310 3.960 -0.000 0.000 0.301 219 G HA3 0.350 4.310 3.960 -0.000 0.000 0.301 219 G C -1.875 172.976 174.900 -0.082 0.000 1.339 219 G CA -0.348 44.551 45.100 -0.336 0.000 0.803 219 G HN 0.339 nan 8.290 nan 0.000 0.482 220 V N -0.197 119.692 119.914 -0.043 0.000 2.495 220 V HA 0.738 4.858 4.120 -0.000 0.000 0.298 220 V C -0.630 175.475 176.094 0.018 0.000 1.031 220 V CA -0.548 61.675 62.300 -0.128 0.000 0.871 220 V CB 1.575 33.273 31.823 -0.209 0.000 0.988 220 V HN 0.702 nan 8.190 nan 0.000 0.432 221 V N 7.682 127.604 119.914 0.013 0.000 2.555 221 V HA 0.703 4.823 4.120 -0.000 0.000 0.302 221 V C -0.117 176.001 176.094 0.041 0.000 1.038 221 V CA -0.698 61.656 62.300 0.089 0.000 0.887 221 V CB 1.986 33.887 31.823 0.130 0.000 0.991 221 V HN 0.926 nan 8.190 nan 0.000 0.434 222 R N 1.700 122.234 120.500 0.056 0.000 2.774 222 R HA 0.546 4.886 4.340 -0.000 0.000 0.272 222 R C -0.641 175.696 176.300 0.060 0.000 1.000 222 R CA -0.741 55.387 56.100 0.046 0.000 0.906 222 R CB 2.064 32.387 30.300 0.038 0.000 1.227 222 R HN 0.652 nan 8.270 nan 0.000 0.468 223 S N 0.421 116.168 115.700 0.077 0.000 2.549 223 S HA -0.031 4.439 4.470 -0.000 0.000 0.286 223 S C 0.325 174.999 174.600 0.124 0.000 1.314 223 S CA -0.047 58.229 58.200 0.127 0.000 1.062 223 S CB 0.326 63.635 63.200 0.182 0.000 0.865 223 S HN 0.609 nan 8.310 nan 0.000 0.498 224 Y N 3.483 123.796 120.300 0.022 0.000 2.301 224 Y HA 0.204 4.754 4.550 -0.000 0.000 0.295 224 Y C 0.543 176.428 175.900 -0.024 0.000 1.126 224 Y CA 0.459 58.558 58.100 -0.002 0.000 1.154 224 Y CB 0.098 38.548 38.460 -0.016 0.000 1.075 224 Y HN 0.538 nan 8.280 nan 0.000 0.534 225 D N 1.116 121.606 120.400 0.151 0.000 2.382 225 D HA -0.005 4.635 4.640 -0.000 0.000 0.245 225 D C 0.382 176.540 176.300 -0.235 0.000 1.120 225 D CA 0.233 54.164 54.000 -0.115 0.000 0.890 225 D CB 1.186 41.817 40.800 -0.282 0.000 1.201 225 D HN 0.302 nan 8.370 nan 0.000 0.433 226 D N 0.320 120.581 120.400 -0.232 0.000 2.149 226 D HA -0.049 4.591 4.640 -0.000 0.000 0.201 226 D C 0.482 176.656 176.300 -0.211 0.000 0.972 226 D CA 1.247 55.145 54.000 -0.170 0.000 0.835 226 D CB 0.362 41.091 40.800 -0.118 0.000 0.966 226 D HN 0.503 nan 8.370 nan 0.000 0.476 227 K N -1.385 118.790 120.400 -0.374 0.000 2.536 227 K HA 0.439 4.759 4.320 -0.000 0.000 0.269 227 K C -1.606 174.662 176.600 -0.552 0.000 0.965 227 K CA -0.892 55.209 56.287 -0.310 0.000 0.860 227 K CB 1.385 33.834 32.500 -0.085 0.000 1.423 227 K HN -0.226 nan 8.250 nan 0.000 0.438 228 Y N 0.282 120.617 120.300 0.059 0.000 2.425 228 Y HA 0.256 4.806 4.550 -0.000 0.000 0.344 228 Y C -0.767 175.157 175.900 0.040 0.000 0.969 228 Y CA -0.819 57.306 58.100 0.041 0.000 1.052 228 Y CB 1.920 40.403 38.460 0.038 0.000 1.215 228 Y HN 0.566 nan 8.280 nan 0.000 0.451 229 D N 2.262 122.751 120.400 0.148 0.000 2.345 229 D HA 0.091 4.731 4.640 -0.000 0.000 0.247 229 D C -1.049 175.277 176.300 0.044 0.000 1.108 229 D CA 0.170 54.206 54.000 0.059 0.000 0.894 229 D CB 0.742 41.550 40.800 0.013 0.000 1.203 229 D HN 0.369 nan 8.370 nan 0.000 0.430 230 F N 3.387 123.211 119.950 -0.209 0.000 2.332 230 F HA 0.302 4.829 4.527 -0.000 0.000 0.368 230 F C -0.403 175.294 175.800 -0.172 0.000 1.110 230 F CA -0.521 57.347 58.000 -0.220 0.000 1.087 230 F CB 0.223 38.907 39.000 -0.527 0.000 1.235 230 F HN 0.339 nan 8.300 nan 0.000 0.470 231 N N 3.239 121.619 118.700 -0.534 0.000 3.116 231 N HA 0.424 5.164 4.740 -0.000 0.000 0.244 231 N C -0.246 174.721 175.510 -0.904 0.000 1.485 231 N CA -0.386 52.382 53.050 -0.471 0.000 0.884 231 N CB 0.747 39.111 38.487 -0.205 0.000 1.415 231 N HN 0.311 nan 8.380 nan 0.000 0.524 232 A N -0.140 122.330 122.820 -0.582 0.000 2.019 232 A HA -0.105 4.215 4.320 -0.000 0.000 0.219 232 A C 1.869 179.125 177.584 -0.546 0.000 1.164 232 A CA 2.310 54.015 52.037 -0.553 0.000 0.644 232 A CB -1.252 17.607 19.000 -0.235 0.000 0.805 232 A HN 0.887 nan 8.150 nan 0.000 0.449 233 S N -0.798 114.650 115.700 -0.421 0.000 2.470 233 S HA -0.092 4.378 4.470 -0.000 0.000 0.225 233 S C 1.740 176.164 174.600 -0.294 0.000 1.006 233 S CA 1.476 59.508 58.200 -0.281 0.000 0.934 233 S CB -0.881 62.212 63.200 -0.178 0.000 0.778 233 S HN 0.744 nan 8.310 nan 0.000 0.517 234 T N -1.235 113.072 114.554 -0.412 0.000 3.065 234 T HA 0.167 4.517 4.350 -0.000 0.000 0.252 234 T C 0.415 174.972 174.700 -0.239 0.000 1.099 234 T CA -0.358 61.572 62.100 -0.283 0.000 1.063 234 T CB -0.597 68.147 68.868 -0.207 0.000 0.948 234 T HN 0.420 nan 8.240 nan 0.000 0.506 235 H N 2.171 121.095 119.070 -0.243 0.000 2.871 235 H HA 0.507 5.063 4.556 -0.000 0.000 0.355 235 H C 0.465 175.696 175.328 -0.161 0.000 1.092 235 H CA 0.014 55.931 56.048 -0.218 0.000 1.420 235 H CB 0.387 30.006 29.762 -0.238 0.000 1.400 235 H HN 0.187 nan 8.280 nan 0.000 0.604 236 R N 0.542 121.033 120.500 -0.016 0.000 2.795 236 R HA 0.537 4.877 4.340 -0.000 0.000 0.275 236 R C 0.332 176.595 176.300 -0.062 0.000 0.981 236 R CA -0.275 55.790 56.100 -0.059 0.000 0.917 236 R CB 2.427 32.667 30.300 -0.100 0.000 1.202 236 R HN 0.977 nan 8.270 nan 0.000 0.469 237 G N 0.618 109.382 108.800 -0.061 0.000 2.757 237 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.638 237 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.638 237 G C 0.847 175.718 174.900 -0.049 0.000 1.344 237 G CA -0.235 44.829 45.100 -0.059 0.000 0.855 237 G HN 0.644 nan 8.290 nan 0.000 0.537 238 I N -1.532 119.012 120.570 -0.043 0.000 2.264 238 I HA -0.071 4.099 4.170 -0.000 0.000 0.248 238 I C 2.550 178.640 176.117 -0.045 0.000 1.111 238 I CA 1.813 63.091 61.300 -0.037 0.000 1.382 238 I CB -0.469 37.514 38.000 -0.027 0.000 1.060 238 I HN 0.465 nan 8.210 nan 0.000 0.418 239 I N 1.771 122.310 120.570 -0.051 0.000 2.406 239 I HA -0.062 4.108 4.170 -0.000 0.000 0.249 239 I C 2.794 178.853 176.117 -0.097 0.000 1.122 239 I CA 1.264 62.527 61.300 -0.063 0.000 1.431 239 I CB -0.724 37.248 38.000 -0.047 0.000 1.087 239 I HN 0.323 nan 8.210 nan 0.000 0.424 240 G N 0.599 109.342 108.800 -0.095 0.000 2.440 240 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.218 240 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.218 240 G C 1.475 176.311 174.900 -0.107 0.000 1.154 240 G CA 0.696 45.714 45.100 -0.136 0.000 0.767 240 G HN 0.394 nan 8.290 nan 0.000 0.552 241 E N 0.156 120.321 120.200 -0.058 0.000 2.118 241 E HA -0.144 4.206 4.350 -0.000 0.000 0.195 241 E C 2.695 179.261 176.600 -0.056 0.000 0.992 241 E CA 1.169 57.543 56.400 -0.043 0.000 0.804 241 E CB -0.151 29.527 29.700 -0.038 0.000 0.741 241 E HN 0.438 nan 8.360 nan 0.000 0.458 242 S N 0.499 116.157 115.700 -0.071 0.000 2.355 242 S HA -0.108 4.362 4.470 -0.000 0.000 0.222 242 S C 2.005 176.550 174.600 -0.091 0.000 1.031 242 S CA 0.705 58.863 58.200 -0.069 0.000 0.993 242 S CB -0.189 62.971 63.200 -0.066 0.000 0.859 242 S HN 0.179 nan 8.310 nan 0.000 0.453 243 L N 0.877 122.002 121.223 -0.163 0.000 2.043 243 L HA -0.140 4.200 4.340 -0.000 0.000 0.212 243 L C 2.811 179.580 176.870 -0.168 0.000 1.075 243 L CA 1.829 56.528 54.840 -0.235 0.000 0.752 243 L CB -1.491 40.249 42.059 -0.531 0.000 0.891 243 L HN 0.380 nan 8.230 nan 0.000 0.432 244 T N -0.657 113.850 114.554 -0.079 0.000 2.652 244 T HA -0.209 4.141 4.350 -0.000 0.000 0.267 244 T C 2.022 176.697 174.700 -0.041 0.000 1.039 244 T CA 1.348 63.454 62.100 0.010 0.000 1.153 244 T CB -0.226 68.662 68.868 0.035 0.000 0.863 244 T HN 0.300 nan 8.240 nan 0.000 0.428 245 R N 0.454 120.929 120.500 -0.042 0.000 2.083 245 R HA -0.006 4.334 4.340 -0.000 0.000 0.237 245 R C 2.534 178.813 176.300 -0.036 0.000 1.137 245 R CA 1.197 57.271 56.100 -0.042 0.000 0.951 245 R CB -0.624 29.655 30.300 -0.035 0.000 0.851 245 R HN 0.360 nan 8.270 nan 0.000 0.434 246 L N -0.568 120.654 121.223 -0.002 0.000 2.056 246 L HA -0.067 4.273 4.340 -0.000 0.000 0.207 246 L C 2.614 179.554 176.870 0.116 0.000 1.078 246 L CA 1.336 56.231 54.840 0.092 0.000 0.749 246 L CB -0.770 41.355 42.059 0.110 0.000 0.901 246 L HN 0.363 nan 8.230 nan 0.000 0.433 247 G N -0.363 108.437 108.800 -0.002 0.000 2.475 247 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.220 247 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.220 247 G C 1.698 176.599 174.900 0.001 0.000 1.125 247 G CA 0.862 45.913 45.100 -0.083 0.000 0.755 247 G HN 0.483 nan 8.290 nan 0.000 0.565 248 A N 0.103 122.898 122.820 -0.043 0.000 2.014 248 A HA 0.237 4.557 4.320 -0.000 0.000 0.218 248 A C 2.374 179.895 177.584 -0.106 0.000 1.163 248 A CA 1.320 53.326 52.037 -0.052 0.000 0.652 248 A CB -0.206 18.754 19.000 -0.067 0.000 0.808 248 A HN 0.401 nan 8.150 nan 0.000 0.449 249 M N -1.821 117.635 119.600 -0.239 0.000 2.388 249 M HA 0.191 4.671 4.480 -0.000 0.000 0.265 249 M C -0.642 175.242 176.300 -0.693 0.000 1.088 249 M CA 0.640 55.587 55.300 -0.587 0.000 1.134 249 M CB 0.193 32.178 32.600 -1.025 0.000 1.384 249 M HN 0.316 nan 8.290 nan 0.000 0.447 250 F N -0.751 119.249 119.950 0.083 0.000 2.546 250 F HA 0.363 4.890 4.527 -0.000 0.000 0.320 250 F C 0.497 176.375 175.800 0.131 0.000 1.076 250 F CA -1.436 56.617 58.000 0.089 0.000 0.928 250 F CB 1.134 40.169 39.000 0.059 0.000 1.189 250 F HN -0.279 nan 8.300 nan 0.000 0.465 251 S N 0.959 116.810 115.700 0.252 0.000 2.560 251 S HA 0.565 5.035 4.470 -0.000 0.000 0.284 251 S C 0.413 174.963 174.600 -0.083 0.000 1.327 251 S CA 0.250 58.507 58.200 0.096 0.000 1.055 251 S CB 0.524 63.768 63.200 0.074 0.000 0.868 251 S HN 1.050 nan 8.310 nan 0.000 0.506 252 G N 1.804 110.400 108.800 -0.340 0.000 2.428 252 G HA2 0.523 4.483 3.960 -0.000 0.000 0.304 252 G HA3 0.523 4.483 3.960 -0.000 0.000 0.304 252 G C -2.133 172.350 174.900 -0.695 0.000 1.303 252 G CA -0.882 43.681 45.100 -0.895 0.000 0.825 252 G HN 0.507 nan 8.290 nan 0.000 0.484 253 K N 0.458 120.480 120.400 -0.629 0.000 2.427 253 K HA 0.388 4.708 4.320 -0.000 0.000 0.252 253 K C -0.815 175.906 176.600 0.202 0.000 0.931 253 K CA -0.673 55.543 56.287 -0.118 0.000 0.793 253 K CB 3.032 35.524 32.500 -0.014 0.000 1.211 253 K HN 0.565 nan 8.250 nan 0.000 0.426 254 E N 1.386 121.772 120.200 0.310 0.000 2.404 254 E HA 0.112 4.461 4.350 -0.000 0.000 0.261 254 E C -0.767 176.049 176.600 0.359 0.000 1.074 254 E CA 0.274 56.901 56.400 0.379 0.000 0.917 254 E CB 0.423 30.259 29.700 0.227 0.000 0.965 254 E HN 0.426 nan 8.360 nan 0.000 0.433 255 Y N -1.622 118.836 120.300 0.263 0.000 2.744 255 Y HA 0.460 5.010 4.550 -0.000 0.000 0.330 255 Y C -1.199 174.820 175.900 0.199 0.000 1.263 255 Y CA -1.263 56.946 58.100 0.180 0.000 1.065 255 Y CB 1.047 39.589 38.460 0.137 0.000 1.306 255 Y HN 0.299 nan 8.280 nan 0.000 0.459 256 Q N 1.037 121.007 119.800 0.283 0.000 2.377 256 Q HA 0.694 5.034 4.340 -0.000 0.000 0.271 256 Q C -1.583 174.584 176.000 0.279 0.000 1.077 256 Q CA -0.905 55.003 55.803 0.175 0.000 0.820 256 Q CB 3.247 32.058 28.738 0.121 0.000 1.347 256 Q HN 0.634 nan 8.270 nan 0.000 0.444 257 I N 2.450 123.168 120.570 0.247 0.000 2.389 257 I HA 0.275 4.445 4.170 -0.000 0.000 0.288 257 I C -0.586 175.682 176.117 0.253 0.000 0.999 257 I CA -0.490 60.990 61.300 0.300 0.000 1.129 257 I CB 1.081 39.310 38.000 0.381 0.000 1.288 257 I HN 0.352 nan 8.210 nan 0.000 0.444 258 L N 6.150 127.488 121.223 0.191 0.000 2.452 258 L HA 0.230 4.570 4.340 -0.000 0.000 0.267 258 L C -0.182 176.805 176.870 0.196 0.000 1.188 258 L CA -0.383 54.546 54.840 0.148 0.000 0.821 258 L CB 0.778 42.894 42.059 0.096 0.000 1.102 258 L HN 0.472 nan 8.230 nan 0.000 0.470 259 L N 4.929 126.266 121.223 0.189 0.000 2.594 259 L HA 0.434 4.774 4.340 -0.000 0.000 0.245 259 L C -2.243 174.705 176.870 0.130 0.000 1.460 259 L CA -1.442 53.516 54.840 0.197 0.000 0.865 259 L CB 0.425 42.658 42.059 0.290 0.000 1.131 259 L HN 0.271 nan 8.230 nan 0.000 0.506 260 P HA 0.596 nan 4.420 nan 0.000 0.274 260 P C 0.133 177.472 177.300 0.065 0.000 1.256 260 P CA 0.321 63.462 63.100 0.067 0.000 0.795 260 P CB 1.115 32.849 31.700 0.056 0.000 1.038 261 G N -0.169 108.661 108.800 0.049 0.000 2.541 261 G HA2 0.170 4.130 3.960 -0.000 0.000 0.686 261 G HA3 0.170 4.130 3.960 -0.000 0.000 0.686 261 G C -1.427 173.494 174.900 0.035 0.000 1.286 261 G CA -0.326 44.801 45.100 0.046 0.000 0.894 261 G HN 0.899 nan 8.290 nan 0.000 0.575 262 E N -1.369 118.846 120.200 0.025 0.000 2.390 262 E HA 0.700 5.050 4.350 -0.000 0.000 0.277 262 E C -0.264 176.329 176.600 -0.012 0.000 0.939 262 E CA -1.102 55.293 56.400 -0.008 0.000 0.769 262 E CB 2.305 31.972 29.700 -0.055 0.000 1.251 262 E HN 1.506 nan 8.360 nan 0.000 0.450 263 I N -1.320 119.233 120.570 -0.029 0.000 2.693 263 I HA 0.535 4.705 4.170 -0.000 0.000 0.303 263 I C -0.613 175.450 176.117 -0.089 0.000 1.025 263 I CA -1.091 60.212 61.300 0.004 0.000 1.086 263 I CB 2.048 40.083 38.000 0.057 0.000 1.268 263 I HN 0.486 nan 8.210 nan 0.000 0.440 264 H N 5.675 124.771 119.070 0.043 0.000 2.519 264 H HA 0.546 5.102 4.556 -0.000 0.000 0.316 264 H C -0.500 174.846 175.328 0.030 0.000 1.065 264 H CA -0.350 55.714 56.048 0.027 0.000 1.264 264 H CB 2.036 31.805 29.762 0.011 0.000 1.413 264 H HN 0.647 nan 8.280 nan 0.000 0.465 265 I N -0.129 120.511 120.570 0.117 0.000 2.648 265 I HA 0.532 4.702 4.170 -0.000 0.000 0.304 265 I C -0.801 175.353 176.117 0.061 0.000 1.009 265 I CA -0.993 60.369 61.300 0.104 0.000 1.114 265 I CB 2.073 40.157 38.000 0.141 0.000 1.293 265 I HN 0.263 nan 8.210 nan 0.000 0.449 266 K N 4.616 125.057 120.400 0.069 0.000 2.656 266 K HA 0.422 4.742 4.320 -0.000 0.000 0.241 266 K C -1.263 175.381 176.600 0.073 0.000 0.967 266 K CA -0.625 55.691 56.287 0.049 0.000 0.946 266 K CB 1.641 34.152 32.500 0.018 0.000 1.164 266 K HN 0.550 nan 8.250 nan 0.000 0.459 267 E N 0.918 121.205 120.200 0.144 0.000 2.249 267 E HA 0.544 4.894 4.350 -0.000 0.000 0.263 267 E C -0.590 175.991 176.600 -0.032 0.000 0.950 267 E CA -0.871 55.592 56.400 0.104 0.000 0.827 267 E CB 2.286 32.106 29.700 0.201 0.000 1.220 267 E HN 0.297 nan 8.360 nan 0.000 0.411 268 S N -1.057 114.451 115.700 -0.320 0.000 2.579 268 S HA 0.835 5.305 4.470 -0.000 0.000 0.272 268 S C -0.494 173.398 174.600 -1.181 0.000 1.141 268 S CA -0.507 57.201 58.200 -0.820 0.000 0.843 268 S CB 2.210 65.146 63.200 -0.439 0.000 1.122 268 S HN 0.664 nan 8.310 nan 0.000 0.468 269 G N 0.881 108.574 108.800 -1.845 0.000 2.782 269 G HA2 0.727 4.686 3.960 -0.000 0.000 0.304 269 G HA3 0.727 4.686 3.960 -0.000 0.000 0.304 269 G C -1.984 172.538 174.900 -0.630 0.000 1.315 269 G CA -0.492 44.015 45.100 -0.988 0.000 0.791 269 G HN 0.507 nan 8.290 nan 0.000 0.519 270 K N 0.592 120.931 120.400 -0.102 0.000 2.615 270 K HA 0.262 4.582 4.320 -0.000 0.000 0.249 270 K C -0.343 176.361 176.600 0.173 0.000 0.977 270 K CA -0.637 55.670 56.287 0.033 0.000 0.833 270 K CB 2.220 34.706 32.500 -0.024 0.000 1.208 270 K HN 0.669 nan 8.250 nan 0.000 0.443 271 R N 0.000 120.644 120.500 0.241 0.000 2.786 271 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 271 R CA 0.000 56.195 56.100 0.159 0.000 0.921 271 R CB 0.000 30.388 30.300 0.146 0.000 0.687 271 R HN 0.000 nan 8.270 nan 0.000 0.535