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 1nus_1_B DATA FIRST_RESID 3 DATA SEQUENCE SRIPVVLLAC GSFNPITNMH LRMFEVARDH LHQTGMYQVI QGIISPVNDT DATA SEQUENCE YGKKDLAASH HRVAMARLAL QTSDWIRVDP WESEQAQWME TVKVLRHHHS DATA SEQUENCE KLLRXXXXXX XXXXXXXXXX XXXXVPELKL LCGADVLKTF QTPNLWKDAH DATA SEQUENCE IQEIVEKFGL VCVGRVSHDP KGYIAESPIL RMHQHNIHLA KEPVQNEISA DATA SEQUENCE TYIRRALGQG QSVKYLIPDA VITYIKDHGL YT 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.555 174.600 -0.074 0.000 1.055 3 S CA 0.000 58.167 58.200 -0.054 0.000 1.107 3 S CB 0.000 63.175 63.200 -0.041 0.000 0.593 4 R N 1.155 121.609 120.500 -0.078 0.000 2.474 4 R HA 0.615 4.943 4.340 -0.021 0.000 0.295 4 R C -0.539 175.717 176.300 -0.072 0.000 0.980 4 R CA -0.725 55.315 56.100 -0.101 0.000 0.934 4 R CB 1.115 31.356 30.300 -0.099 0.000 1.101 4 R HN 0.641 nan 8.270 nan 0.000 0.469 5 I N 4.253 124.757 120.570 -0.110 0.000 2.517 5 I HA 0.099 4.257 4.170 -0.021 0.000 0.285 5 I C -1.985 174.196 176.117 0.107 0.000 1.106 5 I CA -1.881 59.411 61.300 -0.013 0.000 1.402 5 I CB 0.723 38.697 38.000 -0.045 0.000 1.399 5 I HN 0.193 nan 8.210 nan 0.000 0.535 6 P HA 0.123 nan 4.420 nan 0.000 0.271 6 P C -0.811 176.580 177.300 0.151 0.000 1.226 6 P CA 0.042 63.206 63.100 0.107 0.000 0.765 6 P CB 0.825 32.570 31.700 0.075 0.000 0.835 7 V N 4.615 124.620 119.914 0.152 0.000 2.769 7 V HA 0.477 4.584 4.120 -0.021 0.000 0.312 7 V C -0.052 176.118 176.094 0.128 0.000 1.061 7 V CA -0.729 61.652 62.300 0.135 0.000 0.931 7 V CB 2.572 34.445 31.823 0.084 0.000 1.010 7 V HN 0.156 nan 8.190 nan 0.000 0.433 8 V N 4.648 124.637 119.914 0.124 0.000 2.588 8 V HA 0.511 4.618 4.120 -0.021 0.000 0.304 8 V C -0.518 175.653 176.094 0.129 0.000 1.042 8 V CA -0.494 61.889 62.300 0.140 0.000 0.877 8 V CB 1.810 33.702 31.823 0.115 0.000 0.996 8 V HN 0.640 nan 8.190 nan 0.000 0.425 9 L N 5.398 126.736 121.223 0.191 0.000 2.282 9 L HA 0.606 4.933 4.340 -0.021 0.000 0.288 9 L C -0.724 176.245 176.870 0.165 0.000 1.033 9 L CA -0.587 54.350 54.840 0.163 0.000 0.807 9 L CB 1.603 43.795 42.059 0.221 0.000 1.209 9 L HN 0.449 nan 8.230 nan 0.000 0.423 10 L N 3.763 125.019 121.223 0.055 0.000 2.313 10 L HA 0.796 5.124 4.340 -0.021 0.000 0.283 10 L C -0.366 176.524 176.870 0.035 0.000 1.013 10 L CA -0.159 54.697 54.840 0.027 0.000 0.816 10 L CB 1.501 43.521 42.059 -0.065 0.000 1.236 10 L HN 0.651 nan 8.230 nan 0.000 0.419 11 A N 4.829 127.726 122.820 0.129 0.000 2.304 11 A HA 0.714 5.022 4.320 -0.021 0.000 0.314 11 A C -0.723 177.041 177.584 0.300 0.000 1.187 11 A CA -0.472 51.664 52.037 0.165 0.000 0.810 11 A CB 0.699 19.821 19.000 0.204 0.000 1.183 11 A HN 0.781 nan 8.150 nan 0.000 0.487 12 C N 1.267 120.701 119.300 0.224 0.000 2.397 12 C HA 1.033 5.481 4.460 -0.021 0.000 0.343 12 C C 0.855 175.880 174.990 0.059 0.000 1.188 12 C CA 0.604 59.755 59.018 0.222 0.000 1.992 12 C CB 1.078 28.902 27.740 0.141 0.000 2.358 12 C HN 1.512 nan 8.230 nan 0.000 0.518 13 G N 0.647 109.398 108.800 -0.082 0.000 2.336 13 G HA2 0.313 4.261 3.960 -0.021 0.000 0.300 13 G HA3 0.313 4.261 3.960 -0.021 0.000 0.300 13 G C 0.254 174.878 174.900 -0.460 0.000 1.375 13 G CA 0.294 45.111 45.100 -0.473 0.000 0.885 13 G HN 0.844 nan 8.290 nan 0.000 0.599 14 S N -0.928 114.533 115.700 -0.398 0.000 2.436 14 S HA 0.162 4.620 4.470 -0.021 0.000 0.228 14 S C 1.031 175.593 174.600 -0.064 0.000 1.014 14 S CA 1.092 59.212 58.200 -0.134 0.000 0.950 14 S CB -0.336 62.858 63.200 -0.010 0.000 0.784 14 S HN 1.521 nan 8.310 nan 0.000 0.504 15 F N 2.051 121.959 119.950 -0.071 0.000 2.829 15 F HA -0.156 4.358 4.527 -0.022 0.000 0.237 15 F C 0.392 176.224 175.800 0.053 0.000 1.017 15 F CA 0.321 58.265 58.000 -0.093 0.000 0.882 15 F CB -2.342 36.580 39.000 -0.130 0.000 0.795 15 F HN 0.346 nan 8.300 nan 0.000 0.848 16 N N 1.689 120.490 118.700 0.169 0.000 2.886 16 N HA 0.331 5.059 4.740 -0.021 0.000 0.285 16 N C -2.579 172.976 175.510 0.075 0.000 1.706 16 N CA -1.907 51.257 53.050 0.189 0.000 0.904 16 N CB 1.057 39.634 38.487 0.150 0.000 1.224 16 N HN 0.100 nan 8.380 nan 0.000 0.488 17 P HA 0.276 nan 4.420 nan 0.000 0.284 17 P C 0.053 177.523 177.300 0.284 0.000 1.287 17 P CA -0.733 62.499 63.100 0.221 0.000 0.824 17 P CB 1.706 33.542 31.700 0.226 0.000 1.180 18 I N 0.666 121.420 120.570 0.307 0.000 2.692 18 I HA 0.148 4.306 4.170 -0.021 0.000 0.284 18 I C 0.357 176.688 176.117 0.357 0.000 1.159 18 I CA 0.677 62.258 61.300 0.469 0.000 1.423 18 I CB 0.634 38.767 38.000 0.223 0.000 1.380 18 I HN 0.519 nan 8.210 nan 0.000 0.580 19 T N 2.199 116.995 114.554 0.403 0.000 2.888 19 T HA 0.364 4.702 4.350 -0.021 0.000 0.288 19 T C 0.720 175.465 174.700 0.075 0.000 1.063 19 T CA -0.822 61.326 62.100 0.080 0.000 1.010 19 T CB 1.251 70.039 68.868 -0.134 0.000 1.214 19 T HN 0.587 nan 8.240 nan 0.000 0.533 20 N N 0.246 118.970 118.700 0.040 0.000 2.289 20 N HA -0.028 4.699 4.740 -0.021 0.000 0.184 20 N C 1.701 177.244 175.510 0.055 0.000 1.016 20 N CA 1.089 54.173 53.050 0.058 0.000 0.872 20 N CB -0.483 38.038 38.487 0.057 0.000 0.973 20 N HN 0.526 nan 8.380 nan 0.000 0.433 21 M N -0.466 119.129 119.600 -0.008 0.000 2.200 21 M HA -0.029 4.438 4.480 -0.021 0.000 0.265 21 M C 1.639 177.988 176.300 0.082 0.000 1.066 21 M CA 1.107 56.404 55.300 -0.004 0.000 1.127 21 M CB -1.258 31.295 32.600 -0.077 0.000 1.379 21 M HN 0.303 nan 8.290 nan 0.000 0.420 22 H N 0.377 119.533 119.070 0.143 0.000 2.319 22 H HA -0.086 4.462 4.556 -0.013 0.000 0.299 22 H C 2.231 177.720 175.328 0.269 0.000 1.092 22 H CA 1.249 57.435 56.048 0.230 0.000 1.302 22 H CB -0.018 29.950 29.762 0.343 0.000 1.373 22 H HN 0.228 nan 8.280 nan 0.000 0.497 23 L N 0.021 121.441 121.223 0.328 0.000 2.017 23 L HA -0.174 4.154 4.340 -0.021 0.000 0.208 23 L C 2.660 179.677 176.870 0.244 0.000 1.073 23 L CA 1.066 56.047 54.840 0.235 0.000 0.745 23 L CB -0.289 41.830 42.059 0.100 0.000 0.894 23 L HN 0.134 nan 8.230 nan 0.000 0.432 24 R N 0.646 121.253 120.500 0.178 0.000 2.117 24 R HA -0.224 4.104 4.340 -0.021 0.000 0.243 24 R C 2.272 178.670 176.300 0.164 0.000 1.143 24 R CA 1.775 57.965 56.100 0.149 0.000 0.968 24 R CB -0.575 29.784 30.300 0.097 0.000 0.863 24 R HN 0.301 nan 8.270 nan 0.000 0.444 25 M N -0.884 118.811 119.600 0.158 0.000 2.082 25 M HA -0.219 4.249 4.480 -0.021 0.000 0.258 25 M C 1.491 177.832 176.300 0.068 0.000 1.069 25 M CA 1.969 57.314 55.300 0.075 0.000 1.102 25 M CB -0.230 32.390 32.600 0.033 0.000 1.336 25 M HN 0.204 nan 8.290 nan 0.000 0.404 26 F N 0.833 120.849 119.950 0.111 0.000 2.102 26 F HA -0.227 4.287 4.527 -0.022 0.000 0.298 26 F C 2.568 178.582 175.800 0.357 0.000 1.105 26 F CA 1.541 59.651 58.000 0.183 0.000 1.239 26 F CB -0.568 38.410 39.000 -0.037 0.000 0.991 26 F HN 0.193 nan 8.300 nan 0.000 0.474 27 E N 0.097 120.592 120.200 0.493 0.000 2.077 27 E HA -0.160 4.178 4.350 -0.021 0.000 0.193 27 E C 2.557 179.269 176.600 0.188 0.000 0.989 27 E CA 1.305 57.934 56.400 0.382 0.000 0.800 27 E CB -0.852 29.011 29.700 0.272 0.000 0.746 27 E HN 0.245 nan 8.360 nan 0.000 0.452 28 V N 1.654 121.653 119.914 0.143 0.000 2.307 28 V HA -0.231 3.876 4.120 -0.021 0.000 0.245 28 V C 2.483 178.614 176.094 0.062 0.000 1.045 28 V CA 1.776 64.122 62.300 0.076 0.000 1.024 28 V CB -0.880 30.970 31.823 0.046 0.000 0.651 28 V HN 0.248 nan 8.190 nan 0.000 0.449 29 A N 0.067 122.922 122.820 0.059 0.000 1.908 29 A HA -0.276 4.031 4.320 -0.021 0.000 0.218 29 A C 2.400 179.986 177.584 0.003 0.000 1.181 29 A CA 2.217 54.276 52.037 0.035 0.000 0.627 29 A CB -0.573 18.421 19.000 -0.009 0.000 0.818 29 A HN 0.509 nan 8.150 nan 0.000 0.445 30 R N -0.420 120.062 120.500 -0.030 0.000 2.070 30 R HA -0.168 4.159 4.340 -0.021 0.000 0.233 30 R C 1.537 177.587 176.300 -0.416 0.000 1.137 30 R CA 1.876 57.777 56.100 -0.331 0.000 0.945 30 R CB -0.412 29.532 30.300 -0.593 0.000 0.845 30 R HN 0.399 nan 8.270 nan 0.000 0.430 31 D N -0.614 119.659 120.400 -0.210 0.000 2.149 31 D HA -0.193 4.434 4.640 -0.021 0.000 0.198 31 D C 1.722 178.010 176.300 -0.020 0.000 0.990 31 D CA 1.487 55.420 54.000 -0.111 0.000 0.839 31 D CB -0.324 40.468 40.800 -0.013 0.000 0.948 31 D HN 0.428 nan 8.370 nan 0.000 0.460 32 H N 0.311 119.336 119.070 -0.074 0.000 2.299 32 H HA 0.046 4.592 4.556 -0.017 0.000 0.302 32 H C 2.169 177.479 175.328 -0.030 0.000 1.078 32 H CA 1.205 57.231 56.048 -0.035 0.000 1.323 32 H CB -0.431 29.311 29.762 -0.033 0.000 1.381 32 H HN 0.041 nan 8.280 nan 0.000 0.498 33 L N -0.484 120.637 121.223 -0.171 0.000 2.042 33 L HA -0.233 4.095 4.340 -0.021 0.000 0.210 33 L C 2.438 179.330 176.870 0.036 0.000 1.076 33 L CA 1.768 56.490 54.840 -0.197 0.000 0.749 33 L CB -0.644 41.283 42.059 -0.219 0.000 0.893 33 L HN 0.547 nan 8.230 nan 0.000 0.432 34 H N -0.412 118.602 119.070 -0.094 0.000 2.389 34 H HA -0.196 4.349 4.556 -0.019 0.000 0.299 34 H C 2.372 177.661 175.328 -0.065 0.000 1.081 34 H CA 1.164 57.173 56.048 -0.064 0.000 1.345 34 H CB 0.176 29.890 29.762 -0.079 0.000 1.393 34 H HN 0.450 nan 8.280 nan 0.000 0.520 35 Q N 0.948 120.773 119.800 0.042 0.000 2.291 35 Q HA -0.106 4.221 4.340 -0.021 0.000 0.205 35 Q C 2.030 178.007 176.000 -0.039 0.000 0.970 35 Q CA 1.812 57.612 55.803 -0.006 0.000 0.876 35 Q CB -0.685 28.049 28.738 -0.008 0.000 0.935 35 Q HN 0.427 nan 8.270 nan 0.000 0.455 36 T N -3.840 110.672 114.554 -0.070 0.000 2.867 36 T HA 0.170 4.508 4.350 -0.021 0.000 0.268 36 T C 1.799 176.495 174.700 -0.007 0.000 1.057 36 T CA 1.036 63.115 62.100 -0.036 0.000 1.136 36 T CB -0.554 68.328 68.868 0.024 0.000 0.874 36 T HN 0.755 nan 8.240 nan 0.000 0.466 37 G N 1.216 110.014 108.800 -0.003 0.000 2.241 37 G HA2 -0.306 3.642 3.960 -0.021 0.000 0.244 37 G HA3 -0.306 3.642 3.960 -0.021 0.000 0.244 37 G C 0.957 175.807 174.900 -0.084 0.000 0.998 37 G CA 0.472 45.549 45.100 -0.038 0.000 0.621 37 G HN 0.548 nan 8.290 nan 0.000 0.519 38 M N -0.718 118.810 119.600 -0.120 0.000 2.558 38 M HA 0.340 4.807 4.480 -0.021 0.000 0.255 38 M C 0.542 176.489 176.300 -0.589 0.000 1.113 38 M CA 0.815 55.891 55.300 -0.374 0.000 1.097 38 M CB 0.136 32.419 32.600 -0.528 0.000 1.426 38 M HN 0.289 nan 8.290 nan 0.000 0.488 39 Y N -0.398 119.874 120.300 -0.047 0.000 2.633 39 Y HA 0.536 5.075 4.550 -0.019 0.000 0.339 39 Y C -0.235 175.638 175.900 -0.045 0.000 1.045 39 Y CA -1.367 56.713 58.100 -0.033 0.000 1.098 39 Y CB 1.227 39.662 38.460 -0.041 0.000 1.296 39 Y HN -0.085 nan 8.280 nan 0.000 0.494 40 Q N 1.247 121.143 119.800 0.160 0.000 2.444 40 Q HA 0.509 4.837 4.340 -0.021 0.000 0.251 40 Q C -2.171 173.931 176.000 0.170 0.000 0.939 40 Q CA -0.523 55.295 55.803 0.027 0.000 0.740 40 Q CB 1.481 30.172 28.738 -0.080 0.000 1.308 40 Q HN 0.618 nan 8.270 nan 0.000 0.461 41 V N 6.601 126.715 119.914 0.333 0.000 2.485 41 V HA 0.030 4.138 4.120 -0.021 0.000 0.287 41 V C 1.313 177.459 176.094 0.087 0.000 1.022 41 V CA 0.505 62.880 62.300 0.125 0.000 1.067 41 V CB 0.214 31.962 31.823 -0.124 0.000 0.967 41 V HN 0.850 nan 8.190 nan 0.000 0.479 42 I N 1.480 122.121 120.570 0.119 0.000 3.941 42 I HA 0.425 4.583 4.170 -0.021 0.000 0.321 42 I C 0.552 176.792 176.117 0.206 0.000 1.284 42 I CA 0.283 61.655 61.300 0.121 0.000 1.226 42 I CB 0.336 38.394 38.000 0.096 0.000 1.045 42 I HN 0.693 nan 8.210 nan 0.000 0.420 43 Q N 0.718 120.698 119.800 0.302 0.000 2.666 43 Q HA 0.570 4.897 4.340 -0.021 0.000 0.276 43 Q C -1.604 174.642 176.000 0.410 0.000 0.952 43 Q CA -0.580 55.451 55.803 0.380 0.000 0.850 43 Q CB 1.947 30.793 28.738 0.181 0.000 1.512 43 Q HN 0.286 nan 8.270 nan 0.000 0.395 44 G N 2.150 111.077 108.800 0.211 0.000 2.495 44 G HA2 0.749 4.697 3.960 -0.021 0.000 0.318 44 G HA3 0.749 4.697 3.960 -0.021 0.000 0.318 44 G C -1.138 173.663 174.900 -0.165 0.000 1.257 44 G CA -0.551 44.587 45.100 0.063 0.000 0.962 44 G HN 0.513 nan 8.290 nan 0.000 0.483 45 I N 1.793 122.366 120.570 0.004 0.000 2.468 45 I HA 0.259 4.416 4.170 -0.021 0.000 0.285 45 I C -0.946 175.137 176.117 -0.056 0.000 1.039 45 I CA -0.683 60.542 61.300 -0.125 0.000 1.074 45 I CB 2.145 40.042 38.000 -0.172 0.000 1.228 45 I HN 0.178 nan 8.210 nan 0.000 0.436 46 I N 5.034 125.459 120.570 -0.243 0.000 2.312 46 I HA 0.135 4.293 4.170 -0.021 0.000 0.291 46 I C 0.565 176.540 176.117 -0.236 0.000 1.031 46 I CA 0.398 61.494 61.300 -0.339 0.000 1.293 46 I CB 1.385 38.957 38.000 -0.714 0.000 1.403 46 I HN 0.416 nan 8.210 nan 0.000 0.484 47 S N 8.255 123.933 115.700 -0.036 0.000 2.516 47 S HA 0.528 4.986 4.470 -0.021 0.000 0.268 47 S C -2.534 172.213 174.600 0.245 0.000 1.251 47 S CA -1.570 56.687 58.200 0.095 0.000 1.153 47 S CB 0.248 63.529 63.200 0.135 0.000 1.009 47 S HN 0.206 nan 8.310 nan 0.000 0.479 48 P HA 0.015 nan 4.420 nan 0.000 0.265 48 P C -0.054 177.357 177.300 0.185 0.000 1.193 48 P CA -0.112 63.173 63.100 0.309 0.000 0.765 48 P CB 0.591 32.401 31.700 0.184 0.000 0.823 49 V N 3.983 123.985 119.914 0.146 0.000 3.096 49 V HA 0.012 4.120 4.120 -0.021 0.000 0.306 49 V C 0.804 176.966 176.094 0.115 0.000 1.088 49 V CA -0.234 62.119 62.300 0.088 0.000 1.129 49 V CB 0.492 32.301 31.823 -0.023 0.000 1.014 49 V HN 0.617 nan 8.190 nan 0.000 0.486 50 N N 3.373 122.157 118.700 0.140 0.000 2.479 50 N HA -0.002 4.726 4.740 -0.021 0.000 0.257 50 N C 0.588 176.199 175.510 0.167 0.000 1.232 50 N CA -0.081 53.043 53.050 0.124 0.000 0.920 50 N CB 1.049 39.606 38.487 0.115 0.000 1.105 50 N HN 0.697 nan 8.380 nan 0.000 0.444 51 D N 0.835 121.302 120.400 0.112 0.000 2.218 51 D HA -0.134 4.494 4.640 -0.021 0.000 0.204 51 D C 1.433 177.800 176.300 0.111 0.000 0.976 51 D CA 1.440 55.503 54.000 0.105 0.000 0.853 51 D CB -0.083 40.759 40.800 0.069 0.000 0.939 51 D HN 0.758 nan 8.370 nan 0.000 0.481 52 T N -1.977 112.654 114.554 0.127 0.000 3.113 52 T HA -0.191 4.147 4.350 -0.021 0.000 0.263 52 T C 1.092 175.863 174.700 0.118 0.000 1.143 52 T CA -0.231 61.935 62.100 0.111 0.000 1.090 52 T CB -0.656 68.286 68.868 0.122 0.000 0.922 52 T HN -0.004 nan 8.240 nan 0.000 0.521 53 Y N 3.922 124.225 120.300 0.004 0.000 2.691 53 Y HA 0.372 4.909 4.550 -0.022 0.000 0.359 53 Y C 1.182 176.960 175.900 -0.204 0.000 1.292 53 Y CA -1.378 56.602 58.100 -0.200 0.000 1.822 53 Y CB -1.071 37.291 38.460 -0.165 0.000 1.481 53 Y HN 0.326 nan 8.280 nan 0.000 0.461 54 G N 6.206 114.766 108.800 -0.401 0.000 2.641 54 G HA2 -0.081 3.867 3.960 -0.021 0.000 0.293 54 G HA3 -0.081 3.867 3.960 -0.021 0.000 0.293 54 G C 0.252 174.863 174.900 -0.482 0.000 0.541 54 G CA 0.220 45.097 45.100 -0.372 0.000 1.196 54 G HN 0.535 nan 8.290 nan 0.000 0.237 55 K N 0.799 121.028 120.400 -0.286 0.000 2.250 55 K HA 0.309 4.616 4.320 -0.021 0.000 0.261 55 K C 1.010 177.544 176.600 -0.111 0.000 1.047 55 K CA -0.813 55.333 56.287 -0.236 0.000 0.884 55 K CB 1.472 33.864 32.500 -0.179 0.000 1.476 55 K HN 0.473 nan 8.250 nan 0.000 0.445 56 K N 0.502 120.858 120.400 -0.073 0.000 2.764 56 K HA -0.021 4.287 4.320 -0.021 0.000 0.324 56 K C -0.083 176.519 176.600 0.003 0.000 1.041 56 K CA 0.742 57.011 56.287 -0.031 0.000 1.188 56 K CB -0.368 32.122 32.500 -0.016 0.000 1.312 56 K HN 0.327 nan 8.250 nan 0.000 0.525 57 D N 1.371 121.790 120.400 0.032 0.000 2.631 57 D HA 0.172 4.800 4.640 -0.021 0.000 0.227 57 D C -1.073 175.296 176.300 0.114 0.000 1.146 57 D CA -0.277 53.764 54.000 0.068 0.000 1.009 57 D CB -0.251 40.598 40.800 0.081 0.000 1.057 57 D HN 0.178 nan 8.370 nan 0.000 0.509 58 L N 2.222 123.501 121.223 0.093 0.000 2.260 58 L HA 0.423 4.750 4.340 -0.021 0.000 0.289 58 L C 0.139 177.076 176.870 0.111 0.000 1.057 58 L CA -0.646 54.265 54.840 0.119 0.000 0.811 58 L CB 0.947 43.065 42.059 0.099 0.000 1.184 58 L HN 0.178 nan 8.230 nan 0.000 0.429 59 A N 4.594 127.496 122.820 0.137 0.000 2.483 59 A HA 0.581 4.889 4.320 -0.021 0.000 0.238 59 A C 0.575 178.195 177.584 0.060 0.000 1.070 59 A CA 0.076 52.139 52.037 0.045 0.000 0.770 59 A CB -0.093 18.872 19.000 -0.058 0.000 1.008 59 A HN 1.126 nan 8.150 nan 0.000 0.497 60 A N 1.759 124.615 122.820 0.060 0.000 2.587 60 A HA 0.319 4.627 4.320 -0.021 0.000 0.235 60 A C 1.684 179.235 177.584 -0.055 0.000 1.044 60 A CA 0.553 52.600 52.037 0.016 0.000 0.754 60 A CB -0.390 18.608 19.000 -0.003 0.000 0.968 60 A HN 2.083 nan 8.150 nan 0.000 0.509 61 S N 2.131 117.833 115.700 0.004 0.000 2.380 61 S HA -0.346 4.111 4.470 -0.021 0.000 0.229 61 S C 1.618 176.197 174.600 -0.036 0.000 1.043 61 S CA 2.154 60.361 58.200 0.012 0.000 1.038 61 S CB -1.076 62.149 63.200 0.042 0.000 0.872 61 S HN 1.187 nan 8.310 nan 0.000 0.456 62 H N 0.106 119.134 119.070 -0.071 0.000 2.456 62 H HA 0.020 4.564 4.556 -0.020 0.000 0.296 62 H C 2.001 177.262 175.328 -0.111 0.000 1.079 62 H CA 1.673 57.654 56.048 -0.113 0.000 1.322 62 H CB -0.682 28.982 29.762 -0.164 0.000 1.388 62 H HN 0.455 nan 8.280 nan 0.000 0.538 63 H N 0.972 119.643 119.070 -0.666 0.000 2.363 63 H HA 0.090 4.634 4.556 -0.021 0.000 0.301 63 H C 2.156 177.308 175.328 -0.293 0.000 1.074 63 H CA 1.377 57.166 56.048 -0.433 0.000 1.354 63 H CB 0.064 29.615 29.762 -0.350 0.000 1.397 63 H HN 0.436 nan 8.280 nan 0.000 0.516 64 R N -0.020 120.453 120.500 -0.044 0.000 2.115 64 R HA -0.044 4.283 4.340 -0.021 0.000 0.230 64 R C 2.380 178.644 176.300 -0.061 0.000 1.111 64 R CA 0.841 56.939 56.100 -0.004 0.000 0.976 64 R CB -0.068 30.282 30.300 0.082 0.000 0.870 64 R HN 0.066 nan 8.270 nan 0.000 0.445 65 V N 0.946 120.816 119.914 -0.073 0.000 2.358 65 V HA -0.196 3.912 4.120 -0.021 0.000 0.246 65 V C 2.425 178.430 176.094 -0.149 0.000 1.047 65 V CA 1.915 64.162 62.300 -0.088 0.000 1.035 65 V CB -0.564 31.235 31.823 -0.040 0.000 0.658 65 V HN 0.370 nan 8.190 nan 0.000 0.452 66 A N -0.484 122.213 122.820 -0.204 0.000 1.902 66 A HA -0.224 4.084 4.320 -0.021 0.000 0.217 66 A C 2.240 179.564 177.584 -0.433 0.000 1.181 66 A CA 2.143 53.994 52.037 -0.309 0.000 0.623 66 A CB -0.451 18.311 19.000 -0.395 0.000 0.818 66 A HN 0.494 nan 8.150 nan 0.000 0.443 67 M N -0.659 118.643 119.600 -0.496 0.000 2.132 67 M HA -0.111 4.356 4.480 -0.021 0.000 0.263 67 M C 2.558 178.741 176.300 -0.195 0.000 1.065 67 M CA 1.358 56.443 55.300 -0.359 0.000 1.122 67 M CB -0.445 32.020 32.600 -0.224 0.000 1.365 67 M HN 0.474 nan 8.290 nan 0.000 0.411 68 A N 0.338 123.049 122.820 -0.181 0.000 1.902 68 A HA -0.190 4.117 4.320 -0.021 0.000 0.217 68 A C 2.199 179.663 177.584 -0.201 0.000 1.181 68 A CA 1.762 53.679 52.037 -0.200 0.000 0.623 68 A CB -0.734 18.103 19.000 -0.271 0.000 0.818 68 A HN 0.443 nan 8.150 nan 0.000 0.443 69 R N -0.492 119.897 120.500 -0.185 0.000 2.073 69 R HA -0.056 4.272 4.340 -0.021 0.000 0.234 69 R C 2.015 178.239 176.300 -0.126 0.000 1.134 69 R CA 1.521 57.530 56.100 -0.152 0.000 0.952 69 R CB -0.385 29.842 30.300 -0.122 0.000 0.850 69 R HN 0.531 nan 8.270 nan 0.000 0.433 70 L N 0.096 121.244 121.223 -0.125 0.000 2.083 70 L HA -0.128 4.199 4.340 -0.021 0.000 0.209 70 L C 2.666 179.494 176.870 -0.070 0.000 1.083 70 L CA 1.271 56.065 54.840 -0.077 0.000 0.752 70 L CB -0.469 41.553 42.059 -0.062 0.000 0.899 70 L HN 0.306 nan 8.230 nan 0.000 0.433 71 A N -0.111 122.654 122.820 -0.090 0.000 1.933 71 A HA -0.121 4.186 4.320 -0.021 0.000 0.218 71 A C 2.109 179.627 177.584 -0.109 0.000 1.175 71 A CA 1.299 53.289 52.037 -0.078 0.000 0.628 71 A CB -0.567 18.387 19.000 -0.075 0.000 0.814 71 A HN 0.406 nan 8.150 nan 0.000 0.444 72 L N -0.478 120.652 121.223 -0.156 0.000 2.591 72 L HA -0.056 4.271 4.340 -0.021 0.000 0.228 72 L C 2.300 179.084 176.870 -0.143 0.000 1.133 72 L CA 0.149 54.870 54.840 -0.198 0.000 0.880 72 L CB -0.402 41.492 42.059 -0.275 0.000 1.033 72 L HN 0.493 nan 8.230 nan 0.000 0.450 73 Q N 0.075 119.819 119.800 -0.095 0.000 2.181 73 Q HA -0.186 4.142 4.340 -0.021 0.000 0.205 73 Q C 1.856 177.827 176.000 -0.047 0.000 0.980 73 Q CA 2.015 57.781 55.803 -0.062 0.000 0.862 73 Q CB -0.223 28.494 28.738 -0.035 0.000 0.905 73 Q HN 0.579 nan 8.270 nan 0.000 0.429 74 T N -2.961 111.566 114.554 -0.045 0.000 3.188 74 T HA 0.137 4.474 4.350 -0.021 0.000 0.250 74 T C 0.501 175.185 174.700 -0.027 0.000 1.077 74 T CA -0.234 61.853 62.100 -0.021 0.000 0.967 74 T CB 0.506 69.371 68.868 -0.004 0.000 1.006 74 T HN -0.065 nan 8.240 nan 0.000 0.552 75 S N 1.931 117.584 115.700 -0.078 0.000 2.442 75 S HA 0.340 4.797 4.470 -0.021 0.000 0.297 75 S C 0.550 175.116 174.600 -0.057 0.000 1.131 75 S CA -0.662 57.470 58.200 -0.113 0.000 1.092 75 S CB 0.886 63.897 63.200 -0.315 0.000 0.998 75 S HN 0.528 nan 8.310 nan 0.000 0.478 76 D N 3.456 123.901 120.400 0.076 0.000 2.339 76 D HA 0.055 4.683 4.640 -0.021 0.000 0.217 76 D C 0.975 177.404 176.300 0.215 0.000 1.050 76 D CA 0.074 54.151 54.000 0.128 0.000 0.856 76 D CB -0.030 40.864 40.800 0.156 0.000 0.922 76 D HN 0.737 nan 8.370 nan 0.000 0.518 77 W N -0.072 121.200 121.300 -0.047 0.000 1.807 77 W HA 0.397 5.043 4.660 -0.024 0.000 0.251 77 W C -0.908 175.553 176.519 -0.096 0.000 0.848 77 W CA -0.530 56.788 57.345 -0.046 0.000 1.157 77 W CB -0.139 29.314 29.460 -0.011 0.000 0.992 77 W HN -0.219 nan 8.180 nan 0.000 0.506 78 I N 3.934 124.084 120.570 -0.699 0.000 2.441 78 I HA 0.517 4.675 4.170 -0.021 0.000 0.295 78 I C 0.163 175.967 176.117 -0.521 0.000 0.994 78 I CA -0.916 59.868 61.300 -0.860 0.000 1.144 78 I CB 1.917 39.097 38.000 -1.366 0.000 1.314 78 I HN -0.129 nan 8.210 nan 0.000 0.445 79 R N 4.309 124.549 120.500 -0.434 0.000 2.799 79 R HA 0.768 5.095 4.340 -0.021 0.000 0.270 79 R C -1.907 174.216 176.300 -0.295 0.000 1.010 79 R CA -0.798 55.124 56.100 -0.297 0.000 0.916 79 R CB 2.098 32.297 30.300 -0.169 0.000 1.228 79 R HN 0.361 nan 8.270 nan 0.000 0.469 80 V N 1.249 121.025 119.914 -0.231 0.000 2.481 80 V HA 0.361 4.469 4.120 -0.021 0.000 0.286 80 V C -1.074 174.964 176.094 -0.093 0.000 1.042 80 V CA -0.296 61.882 62.300 -0.204 0.000 0.928 80 V CB 1.520 33.219 31.823 -0.207 0.000 0.986 80 V HN 0.855 nan 8.190 nan 0.000 0.462 81 D N 7.461 127.838 120.400 -0.037 0.000 2.471 81 D HA 0.460 5.088 4.640 -0.021 0.000 0.245 81 D C -1.922 174.463 176.300 0.142 0.000 1.116 81 D CA -1.750 52.306 54.000 0.092 0.000 0.853 81 D CB 2.552 43.467 40.800 0.191 0.000 1.123 81 D HN 0.444 nan 8.370 nan 0.000 0.540 82 P HA -0.051 nan 4.420 nan 0.000 0.237 82 P C 1.532 178.908 177.300 0.128 0.000 1.178 82 P CA -0.007 63.151 63.100 0.098 0.000 0.766 82 P CB 0.179 31.911 31.700 0.053 0.000 0.876 83 W N 2.652 123.965 121.300 0.022 0.000 2.290 83 W HA -0.255 4.392 4.660 -0.022 0.000 0.328 83 W C 2.377 178.837 176.519 -0.099 0.000 1.272 83 W CA 2.623 59.929 57.345 -0.065 0.000 1.262 83 W CB -0.726 28.651 29.460 -0.138 0.000 1.151 83 W HN 0.036 nan 8.180 nan 0.000 0.473 84 E N -0.250 120.045 120.200 0.157 0.000 2.085 84 E HA -0.285 4.053 4.350 -0.021 0.000 0.194 84 E C 2.266 178.754 176.600 -0.187 0.000 0.994 84 E CA 2.349 58.701 56.400 -0.080 0.000 0.801 84 E CB -0.466 29.343 29.700 0.182 0.000 0.743 84 E HN 0.356 nan 8.360 nan 0.000 0.453 85 S N -0.186 115.477 115.700 -0.063 0.000 2.428 85 S HA -0.092 4.366 4.470 -0.021 0.000 0.230 85 S C 1.606 176.142 174.600 -0.106 0.000 1.014 85 S CA 0.917 59.091 58.200 -0.043 0.000 0.957 85 S CB -0.088 63.122 63.200 0.017 0.000 0.784 85 S HN 0.285 nan 8.310 nan 0.000 0.499 86 E N 0.632 120.726 120.200 -0.177 0.000 2.481 86 E HA 0.104 4.442 4.350 -0.021 0.000 0.195 86 E C 0.443 176.854 176.600 -0.315 0.000 1.047 86 E CA -0.049 56.231 56.400 -0.200 0.000 0.867 86 E CB 0.129 29.731 29.700 -0.162 0.000 0.858 86 E HN 0.469 nan 8.360 nan 0.000 0.513 87 Q N -0.301 119.216 119.800 -0.473 0.000 2.584 87 Q HA 0.078 4.405 4.340 -0.021 0.000 0.218 87 Q C 1.031 176.874 176.000 -0.260 0.000 1.079 87 Q CA 0.296 55.797 55.803 -0.503 0.000 1.008 87 Q CB 0.483 28.824 28.738 -0.663 0.000 1.267 87 Q HN 0.152 nan 8.270 nan 0.000 0.586 88 A N 0.361 123.059 122.820 -0.203 0.000 1.898 88 A HA -0.067 4.240 4.320 -0.021 0.000 0.214 88 A C 0.917 178.462 177.584 -0.064 0.000 1.183 88 A CA 1.218 53.189 52.037 -0.110 0.000 0.622 88 A CB 0.143 19.093 19.000 -0.084 0.000 0.824 88 A HN 0.628 nan 8.150 nan 0.000 0.444 89 Q N -3.008 116.751 119.800 -0.068 0.000 2.668 89 Q HA 0.431 4.758 4.340 -0.021 0.000 0.298 89 Q C -1.499 174.525 176.000 0.041 0.000 1.071 89 Q CA -1.177 54.636 55.803 0.017 0.000 0.789 89 Q CB 1.290 30.050 28.738 0.037 0.000 1.497 89 Q HN 0.483 nan 8.270 nan 0.000 0.460 90 W N 1.845 123.137 121.300 -0.014 0.000 2.137 90 W HA 0.344 4.991 4.660 -0.022 0.000 0.344 90 W C -0.994 175.516 176.519 -0.014 0.000 1.286 90 W CA 0.195 57.543 57.345 0.005 0.000 1.240 90 W CB 0.509 30.029 29.460 0.100 0.000 1.141 90 W HN 0.526 nan 8.180 nan 0.000 0.579 91 M N 4.245 123.094 119.600 -1.251 0.000 2.386 91 M HA 0.227 4.695 4.480 -0.021 0.000 0.293 91 M C -0.787 174.586 176.300 -1.544 0.000 1.120 91 M CA -0.685 53.969 55.300 -1.076 0.000 0.909 91 M CB 1.648 33.950 32.600 -0.498 0.000 1.661 91 M HN 0.476 nan 8.290 nan 0.000 0.452 92 E N 1.544 121.059 120.200 -1.141 0.000 2.415 92 E HA 0.036 4.374 4.350 -0.021 0.000 0.262 92 E C 0.716 177.115 176.600 -0.334 0.000 1.038 92 E CA 0.406 56.395 56.400 -0.685 0.000 0.921 92 E CB 0.621 30.190 29.700 -0.218 0.000 0.950 92 E HN 0.649 nan 8.360 nan 0.000 0.438 93 T N 1.344 115.838 114.554 -0.100 0.000 2.737 93 T HA -0.191 4.146 4.350 -0.021 0.000 0.269 93 T C 1.871 176.572 174.700 0.002 0.000 1.040 93 T CA 1.499 63.623 62.100 0.040 0.000 1.142 93 T CB -0.238 68.795 68.868 0.276 0.000 0.861 93 T HN 0.480 nan 8.240 nan 0.000 0.456 94 V N 0.587 120.483 119.914 -0.030 0.000 2.392 94 V HA -0.203 3.904 4.120 -0.021 0.000 0.249 94 V C 2.105 178.143 176.094 -0.094 0.000 1.059 94 V CA 1.550 63.798 62.300 -0.086 0.000 1.051 94 V CB -0.793 30.888 31.823 -0.237 0.000 0.658 94 V HN 0.417 nan 8.190 nan 0.000 0.455 95 K N 0.386 120.718 120.400 -0.114 0.000 2.148 95 K HA 0.015 4.322 4.320 -0.021 0.000 0.204 95 K C 2.104 178.725 176.600 0.034 0.000 1.050 95 K CA 1.403 57.667 56.287 -0.038 0.000 0.942 95 K CB -0.330 32.133 32.500 -0.063 0.000 0.724 95 K HN 0.490 nan 8.250 nan 0.000 0.446 96 V N 1.575 121.511 119.914 0.037 0.000 2.548 96 V HA -0.170 3.937 4.120 -0.021 0.000 0.249 96 V C 2.071 178.200 176.094 0.059 0.000 1.055 96 V CA 1.312 63.705 62.300 0.155 0.000 1.065 96 V CB -0.345 31.596 31.823 0.196 0.000 0.681 96 V HN 0.255 nan 8.190 nan 0.000 0.462 97 L N -0.535 120.604 121.223 -0.140 0.000 2.093 97 L HA -0.124 4.203 4.340 -0.021 0.000 0.208 97 L C 2.775 179.416 176.870 -0.383 0.000 1.085 97 L CA 1.486 56.036 54.840 -0.483 0.000 0.755 97 L CB -0.441 40.962 42.059 -1.093 0.000 0.904 97 L HN 0.248 nan 8.230 nan 0.000 0.435 98 R N -1.159 119.290 120.500 -0.085 0.000 2.066 98 R HA -0.198 4.129 4.340 -0.021 0.000 0.232 98 R C 2.305 178.622 176.300 0.029 0.000 1.131 98 R CA 1.553 57.756 56.100 0.172 0.000 0.955 98 R CB -0.673 29.728 30.300 0.169 0.000 0.851 98 R HN 0.343 nan 8.270 nan 0.000 0.432 99 H N 0.538 119.472 119.070 -0.226 0.000 2.289 99 H HA -0.169 4.374 4.556 -0.021 0.000 0.296 99 H C 1.876 176.874 175.328 -0.550 0.000 1.091 99 H CA 2.031 57.746 56.048 -0.555 0.000 1.274 99 H CB -0.182 28.819 29.762 -1.269 0.000 1.364 99 H HN 0.272 nan 8.280 nan 0.000 0.490 100 H N -1.631 117.182 119.070 -0.430 0.000 2.491 100 H HA -0.092 4.453 4.556 -0.020 0.000 0.290 100 H C 2.005 177.229 175.328 -0.174 0.000 1.050 100 H CA 1.348 57.186 56.048 -0.350 0.000 1.309 100 H CB -0.205 29.466 29.762 -0.151 0.000 1.392 100 H HN 0.588 nan 8.280 nan 0.000 0.554 101 H N 0.680 119.703 119.070 -0.078 0.000 2.395 101 H HA -0.022 4.522 4.556 -0.021 0.000 0.299 101 H C 2.115 177.413 175.328 -0.051 0.000 1.070 101 H CA 1.523 57.595 56.048 0.041 0.000 1.356 101 H CB 0.240 30.157 29.762 0.258 0.000 1.401 101 H HN 0.025 nan 8.280 nan 0.000 0.524 102 S N 0.450 116.008 115.700 -0.236 0.000 2.356 102 S HA -0.126 4.332 4.470 -0.021 0.000 0.223 102 S C 1.966 176.378 174.600 -0.315 0.000 1.032 102 S CA 1.298 59.309 58.200 -0.314 0.000 1.005 102 S CB -0.082 62.945 63.200 -0.288 0.000 0.867 102 S HN 0.461 nan 8.310 nan 0.000 0.449 103 K N 1.022 121.185 120.400 -0.396 0.000 2.074 103 K HA -0.068 4.239 4.320 -0.021 0.000 0.209 103 K C 1.941 178.441 176.600 -0.167 0.000 1.048 103 K CA 1.068 57.174 56.287 -0.303 0.000 0.926 103 K CB -0.500 31.792 32.500 -0.346 0.000 0.713 103 K HN 0.312 nan 8.250 nan 0.000 0.444 104 L N 0.847 121.992 121.223 -0.130 0.000 2.261 104 L HA -0.170 4.157 4.340 -0.021 0.000 0.216 104 L C 1.794 178.612 176.870 -0.086 0.000 1.114 104 L CA 0.893 55.695 54.840 -0.062 0.000 0.777 104 L CB -0.257 41.808 42.059 0.009 0.000 0.910 104 L HN 0.204 nan 8.230 nan 0.000 0.440 105 L N -1.402 119.731 121.223 -0.149 0.000 2.628 105 L HA 0.157 4.484 4.340 -0.021 0.000 0.229 105 L C 0.567 177.378 176.870 -0.099 0.000 1.137 105 L CA -0.473 54.289 54.840 -0.131 0.000 0.909 105 L CB -0.130 41.817 42.059 -0.187 0.000 1.137 105 L HN 0.142 nan 8.230 nan 0.000 0.470 128 P HA 0.342 nan 4.420 nan 0.000 0.271 128 P C -0.505 176.889 177.300 0.157 0.000 1.216 128 P CA -0.186 62.984 63.100 0.117 0.000 0.776 128 P CB 0.524 32.287 31.700 0.105 0.000 0.881 129 E N 1.325 121.623 120.200 0.164 0.000 2.289 129 E HA 0.221 4.559 4.350 -0.021 0.000 0.278 129 E C -0.636 176.067 176.600 0.171 0.000 1.032 129 E CA -0.733 55.773 56.400 0.177 0.000 0.854 129 E CB 0.905 30.723 29.700 0.198 0.000 1.046 129 E HN 0.247 nan 8.360 nan 0.000 0.409 130 L N 4.023 125.369 121.223 0.205 0.000 2.262 130 L HA 0.254 4.581 4.340 -0.021 0.000 0.288 130 L C -0.818 176.149 176.870 0.163 0.000 1.035 130 L CA -0.017 54.930 54.840 0.178 0.000 0.820 130 L CB 0.330 42.510 42.059 0.201 0.000 1.204 130 L HN 0.316 nan 8.230 nan 0.000 0.424 131 K N 4.637 125.092 120.400 0.091 0.000 2.207 131 K HA 0.484 4.792 4.320 -0.021 0.000 0.255 131 K C -1.223 175.393 176.600 0.026 0.000 0.941 131 K CA -1.044 55.289 56.287 0.077 0.000 0.825 131 K CB 2.249 34.779 32.500 0.049 0.000 1.119 131 K HN 0.431 nan 8.250 nan 0.000 0.430 132 L N 3.665 124.904 121.223 0.028 0.000 2.319 132 L HA 0.268 4.595 4.340 -0.021 0.000 0.280 132 L C -1.137 175.730 176.870 -0.005 0.000 1.099 132 L CA -0.389 54.456 54.840 0.008 0.000 0.828 132 L CB 0.516 42.598 42.059 0.039 0.000 1.150 132 L HN 0.484 nan 8.230 nan 0.000 0.442 133 L N 7.214 128.407 121.223 -0.050 0.000 2.282 133 L HA 0.719 5.046 4.340 -0.021 0.000 0.288 133 L C -0.487 176.320 176.870 -0.104 0.000 1.033 133 L CA -0.073 54.694 54.840 -0.122 0.000 0.807 133 L CB 0.880 42.763 42.059 -0.295 0.000 1.209 133 L HN 0.942 nan 8.230 nan 0.000 0.423 134 C N 1.783 121.025 119.300 -0.097 0.000 3.321 134 C HA 0.939 5.387 4.460 -0.021 0.000 0.329 134 C C 0.360 175.289 174.990 -0.101 0.000 1.394 134 C CA -0.341 58.626 59.018 -0.086 0.000 1.291 134 C CB 0.997 28.691 27.740 -0.078 0.000 1.606 134 C HN 1.110 nan 8.230 nan 0.000 0.463 135 G N -0.003 108.736 108.800 -0.102 0.000 2.476 135 G HA2 0.578 4.526 3.960 -0.021 0.000 0.286 135 G HA3 0.578 4.526 3.960 -0.021 0.000 0.286 135 G C 0.947 175.742 174.900 -0.175 0.000 1.177 135 G CA -0.027 45.003 45.100 -0.116 0.000 0.870 135 G HN 1.910 nan 8.290 nan 0.000 0.528 136 A N 0.717 123.428 122.820 -0.182 0.000 1.986 136 A HA -0.155 4.153 4.320 -0.021 0.000 0.220 136 A C 2.060 179.438 177.584 -0.343 0.000 1.171 136 A CA 2.304 54.233 52.037 -0.180 0.000 0.640 136 A CB -0.452 18.488 19.000 -0.101 0.000 0.811 136 A HN 0.744 nan 8.150 nan 0.000 0.451 137 D N 0.068 120.087 120.400 -0.636 0.000 2.178 137 D HA -0.123 4.505 4.640 -0.021 0.000 0.201 137 D C 1.779 177.901 176.300 -0.298 0.000 0.980 137 D CA 1.548 55.158 54.000 -0.651 0.000 0.842 137 D CB -0.937 39.606 40.800 -0.429 0.000 0.948 137 D HN 0.278 nan 8.370 nan 0.000 0.472 138 V N 1.114 120.868 119.914 -0.267 0.000 2.358 138 V HA -0.184 3.923 4.120 -0.021 0.000 0.246 138 V C 2.776 178.515 176.094 -0.591 0.000 1.047 138 V CA 1.049 63.192 62.300 -0.262 0.000 1.035 138 V CB -0.613 31.095 31.823 -0.192 0.000 0.658 138 V HN 0.183 nan 8.190 nan 0.000 0.452 139 L N 0.021 120.871 121.223 -0.622 0.000 2.079 139 L HA -0.235 4.092 4.340 -0.021 0.000 0.210 139 L C 2.599 179.044 176.870 -0.708 0.000 1.081 139 L CA 1.963 56.316 54.840 -0.812 0.000 0.752 139 L CB -0.321 41.577 42.059 -0.269 0.000 0.896 139 L HN 0.302 nan 8.230 nan 0.000 0.433 140 K N -0.769 119.260 120.400 -0.619 0.000 2.283 140 K HA -0.159 4.149 4.320 -0.021 0.000 0.202 140 K C 1.810 178.182 176.600 -0.379 0.000 1.048 140 K CA 1.570 57.363 56.287 -0.823 0.000 0.948 140 K CB -0.008 32.071 32.500 -0.702 0.000 0.742 140 K HN 0.495 nan 8.250 nan 0.000 0.458 141 T N -1.745 112.660 114.554 -0.248 0.000 3.072 141 T HA -0.046 4.291 4.350 -0.021 0.000 0.266 141 T C 1.397 176.226 174.700 0.215 0.000 1.127 141 T CA 0.247 62.376 62.100 0.049 0.000 1.107 141 T CB -0.285 68.738 68.868 0.259 0.000 0.910 141 T HN 0.017 nan 8.240 nan 0.000 0.513 142 F N 2.414 122.259 119.950 -0.175 0.000 2.494 142 F HA 0.116 4.634 4.527 -0.015 0.000 0.298 142 F C 2.398 178.176 175.800 -0.037 0.000 1.106 142 F CA 0.031 57.866 58.000 -0.276 0.000 1.452 142 F CB -0.745 38.028 39.000 -0.378 0.000 1.085 142 F HN 0.432 nan 8.300 nan 0.000 0.569 143 Q N -1.226 118.654 119.800 0.133 0.000 2.376 143 Q HA 0.031 4.358 4.340 -0.021 0.000 0.206 143 Q C 0.674 176.740 176.000 0.110 0.000 0.921 143 Q CA 0.371 56.226 55.803 0.088 0.000 0.911 143 Q CB -0.330 28.410 28.738 0.004 0.000 1.032 143 Q HN 0.078 nan 8.270 nan 0.000 0.510 144 T N 4.334 118.975 114.554 0.145 0.000 2.792 144 T HA 0.055 4.392 4.350 -0.021 0.000 0.286 144 T C -2.389 172.392 174.700 0.135 0.000 0.970 144 T CA -0.757 61.421 62.100 0.129 0.000 1.187 144 T CB 0.180 69.136 68.868 0.146 0.000 0.915 144 T HN 0.001 nan 8.240 nan 0.000 0.529 145 P HA -0.044 nan 4.420 nan 0.000 0.257 145 P C 0.583 177.926 177.300 0.072 0.000 1.162 145 P CA 0.435 63.578 63.100 0.071 0.000 0.762 145 P CB 0.167 31.894 31.700 0.045 0.000 0.753 146 N N 0.416 119.162 118.700 0.077 0.000 2.857 146 N HA -0.218 4.509 4.740 -0.021 0.000 0.242 146 N C 0.782 176.332 175.510 0.067 0.000 0.983 146 N CA 0.835 53.922 53.050 0.061 0.000 0.934 146 N CB -1.548 36.957 38.487 0.031 0.000 1.115 146 N HN 0.296 nan 8.380 nan 0.000 0.593 147 L N -1.056 120.233 121.223 0.110 0.000 2.056 147 L HA 0.057 4.385 4.340 -0.021 0.000 0.207 147 L C 0.326 177.171 176.870 -0.042 0.000 1.078 147 L CA 1.657 56.525 54.840 0.046 0.000 0.749 147 L CB -0.049 42.097 42.059 0.145 0.000 0.901 147 L HN 0.312 nan 8.230 nan 0.000 0.433 148 W N -0.369 121.000 121.300 0.115 0.000 2.844 148 W HA 0.460 5.107 4.660 -0.023 0.000 0.340 148 W C -0.100 176.418 176.519 -0.000 0.000 1.093 148 W CA -0.904 56.503 57.345 0.102 0.000 1.212 148 W CB 0.833 30.357 29.460 0.107 0.000 1.422 148 W HN -0.360 nan 8.180 nan 0.000 0.515 149 K N 1.970 122.449 120.400 0.132 0.000 2.322 149 K HA 0.033 4.341 4.320 -0.021 0.000 0.283 149 K C 0.456 177.054 176.600 -0.002 0.000 1.042 149 K CA -0.315 55.925 56.287 -0.078 0.000 0.958 149 K CB 1.019 33.215 32.500 -0.505 0.000 0.984 149 K HN 0.416 nan 8.250 nan 0.000 0.473 150 D N 2.295 122.696 120.400 0.001 0.000 2.158 150 D HA -0.205 4.422 4.640 -0.021 0.000 0.197 150 D C 1.696 178.001 176.300 0.008 0.000 0.995 150 D CA 1.482 55.484 54.000 0.003 0.000 0.846 150 D CB -0.038 40.768 40.800 0.010 0.000 0.941 150 D HN 0.687 nan 8.370 nan 0.000 0.456 151 A N 0.163 122.986 122.820 0.005 0.000 1.978 151 A HA -0.217 4.090 4.320 -0.021 0.000 0.220 151 A C 1.873 179.563 177.584 0.177 0.000 1.170 151 A CA 1.486 53.561 52.037 0.064 0.000 0.636 151 A CB -0.855 18.181 19.000 0.059 0.000 0.810 151 A HN 0.449 nan 8.150 nan 0.000 0.448 152 H N -1.026 118.072 119.070 0.048 0.000 2.372 152 H HA 0.053 4.596 4.556 -0.021 0.000 0.301 152 H C 1.993 177.303 175.328 -0.030 0.000 1.065 152 H CA 0.992 57.082 56.048 0.070 0.000 1.364 152 H CB -0.041 29.826 29.762 0.175 0.000 1.406 152 H HN 0.439 nan 8.280 nan 0.000 0.521 153 I N 0.936 121.491 120.570 -0.024 0.000 2.208 153 I HA -0.303 3.855 4.170 -0.021 0.000 0.245 153 I C 2.720 178.715 176.117 -0.204 0.000 1.097 153 I CA 1.285 62.363 61.300 -0.371 0.000 1.363 153 I CB -0.238 37.459 38.000 -0.504 0.000 1.051 153 I HN 0.334 nan 8.210 nan 0.000 0.413 154 Q N 0.955 120.704 119.800 -0.085 0.000 2.046 154 Q HA -0.278 4.049 4.340 -0.021 0.000 0.200 154 Q C 2.208 178.120 176.000 -0.146 0.000 0.975 154 Q CA 1.849 57.598 55.803 -0.091 0.000 0.836 154 Q CB -0.052 28.682 28.738 -0.007 0.000 0.896 154 Q HN 0.469 nan 8.270 nan 0.000 0.428 155 E N 0.091 120.263 120.200 -0.046 0.000 2.110 155 E HA -0.200 4.138 4.350 -0.021 0.000 0.193 155 E C 1.972 178.577 176.600 0.008 0.000 0.988 155 E CA 1.167 57.540 56.400 -0.044 0.000 0.804 155 E CB -0.114 29.612 29.700 0.044 0.000 0.745 155 E HN 0.458 nan 8.360 nan 0.000 0.458 156 I N 0.676 121.285 120.570 0.065 0.000 2.163 156 I HA -0.248 3.910 4.170 -0.021 0.000 0.243 156 I C 2.387 178.550 176.117 0.077 0.000 1.085 156 I CA 1.349 62.737 61.300 0.148 0.000 1.347 156 I CB -0.214 37.800 38.000 0.025 0.000 1.044 156 I HN 0.179 nan 8.210 nan 0.000 0.408 157 V N -2.750 117.125 119.914 -0.065 0.000 3.649 157 V HA 0.050 4.157 4.120 -0.021 0.000 0.275 157 V C 1.756 177.715 176.094 -0.225 0.000 1.281 157 V CA 0.863 63.115 62.300 -0.079 0.000 1.143 157 V CB -0.128 31.678 31.823 -0.029 0.000 0.892 157 V HN 0.468 nan 8.190 nan 0.000 0.441 158 E N 1.168 121.148 120.200 -0.366 0.000 2.152 158 E HA -0.028 4.310 4.350 -0.021 0.000 0.195 158 E C 2.108 178.554 176.600 -0.255 0.000 0.934 158 E CA 0.478 56.626 56.400 -0.420 0.000 0.869 158 E CB 0.168 29.533 29.700 -0.559 0.000 0.842 158 E HN 0.541 nan 8.360 nan 0.000 0.472 159 K N -0.777 119.422 120.400 -0.334 0.000 2.044 159 K HA -0.039 4.269 4.320 -0.021 0.000 0.204 159 K C 1.348 177.568 176.600 -0.633 0.000 1.049 159 K CA 1.214 57.168 56.287 -0.554 0.000 0.945 159 K CB 0.014 32.007 32.500 -0.845 0.000 0.724 159 K HN 0.020 nan 8.250 nan 0.000 0.440 160 F N -0.419 119.468 119.950 -0.105 0.000 2.350 160 F HA 0.421 4.935 4.527 -0.021 0.000 0.253 160 F C 1.070 176.861 175.800 -0.015 0.000 1.088 160 F CA 0.587 58.541 58.000 -0.077 0.000 1.037 160 F CB -0.208 38.750 39.000 -0.069 0.000 1.107 160 F HN 0.182 nan 8.300 nan 0.000 0.603 161 G N -0.235 108.703 108.800 0.231 0.000 2.352 161 G HA2 0.403 4.351 3.960 -0.021 0.000 0.305 161 G HA3 0.403 4.351 3.960 -0.021 0.000 0.305 161 G C -2.617 172.366 174.900 0.140 0.000 1.537 161 G CA -0.928 44.266 45.100 0.157 0.000 0.959 161 G HN 0.297 nan 8.290 nan 0.000 0.668 162 L N 0.684 121.981 121.223 0.125 0.000 2.438 162 L HA 0.805 5.132 4.340 -0.021 0.000 0.270 162 L C -0.790 176.150 176.870 0.117 0.000 0.972 162 L CA -0.818 54.084 54.840 0.103 0.000 0.831 162 L CB 2.175 44.294 42.059 0.099 0.000 1.273 162 L HN 0.616 nan 8.230 nan 0.000 0.405 163 V N 4.258 124.217 119.914 0.075 0.000 2.384 163 V HA 0.450 4.557 4.120 -0.021 0.000 0.287 163 V C -0.417 175.670 176.094 -0.012 0.000 1.020 163 V CA -0.578 61.758 62.300 0.060 0.000 0.850 163 V CB 1.439 33.268 31.823 0.010 0.000 0.987 163 V HN 0.913 nan 8.190 nan 0.000 0.436 164 C N 6.581 125.866 119.300 -0.026 0.000 2.345 164 C HA 0.805 5.252 4.460 -0.021 0.000 0.323 164 C C -0.171 174.764 174.990 -0.091 0.000 1.276 164 C CA -0.258 58.720 59.018 -0.067 0.000 1.543 164 C CB 0.721 28.424 27.740 -0.061 0.000 2.211 164 C HN 0.697 nan 8.230 nan 0.000 0.493 165 V N 6.188 126.047 119.914 -0.092 0.000 2.481 165 V HA 0.577 4.685 4.120 -0.021 0.000 0.286 165 V C 1.279 177.326 176.094 -0.078 0.000 1.042 165 V CA 0.196 62.444 62.300 -0.086 0.000 0.928 165 V CB 1.378 33.162 31.823 -0.065 0.000 0.986 165 V HN 1.172 nan 8.190 nan 0.000 0.462 166 G N 4.511 113.268 108.800 -0.073 0.000 2.554 166 G HA2 0.393 4.341 3.960 -0.021 0.000 0.238 166 G HA3 0.393 4.341 3.960 -0.021 0.000 0.238 166 G C -0.215 174.670 174.900 -0.025 0.000 1.259 166 G CA -0.256 44.813 45.100 -0.052 0.000 0.843 166 G HN 0.678 nan 8.290 nan 0.000 0.582 167 R N 0.346 120.854 120.500 0.013 0.000 2.651 167 R HA 0.299 4.627 4.340 -0.021 0.000 0.278 167 R C -0.933 175.458 176.300 0.151 0.000 1.010 167 R CA -0.960 55.180 56.100 0.066 0.000 0.896 167 R CB 2.415 32.736 30.300 0.034 0.000 1.211 167 R HN 0.384 nan 8.270 nan 0.000 0.456 168 V N 2.649 122.625 119.914 0.103 0.000 2.557 168 V HA 0.081 4.189 4.120 -0.021 0.000 0.301 168 V C 1.325 177.447 176.094 0.046 0.000 1.026 168 V CA 2.277 64.612 62.300 0.058 0.000 1.137 168 V CB 0.586 32.422 31.823 0.022 0.000 0.917 168 V HN 1.225 nan 8.190 nan 0.000 0.484 169 S N 2.773 118.450 115.700 -0.038 0.000 2.541 169 S HA -0.202 4.256 4.470 -0.021 0.000 0.262 169 S C 0.136 174.553 174.600 -0.306 0.000 1.321 169 S CA 1.024 59.124 58.200 -0.168 0.000 1.243 169 S CB -1.881 nan 63.200 nan 0.000 1.531 169 S HN 0.968 nan 8.310 nan 0.000 0.656 170 H N 0.399 119.465 119.070 -0.006 0.000 2.524 170 H HA 0.648 5.186 4.556 -0.031 0.000 0.353 170 H C -0.769 174.430 175.328 -0.216 0.000 1.136 170 H CA -0.336 55.701 56.048 -0.019 0.000 1.193 170 H CB 1.565 31.375 29.762 0.080 0.000 1.558 170 H HN 0.318 nan 8.280 nan 0.000 0.515 171 D N 3.305 123.460 120.400 -0.409 0.000 2.460 171 D HA 0.240 4.867 4.640 -0.021 0.000 0.268 171 D C -1.895 173.888 176.300 -0.863 0.000 1.153 171 D CA -2.201 51.510 54.000 -0.482 0.000 0.929 171 D CB 0.997 41.601 40.800 -0.327 0.000 1.015 171 D HN 0.259 nan 8.370 nan 0.000 0.502 172 P HA -0.213 nan 4.420 nan 0.000 0.216 172 P C 1.041 178.211 177.300 -0.216 0.000 1.157 172 P CA 1.366 64.255 63.100 -0.350 0.000 0.880 172 P CB 0.278 31.891 31.700 -0.145 0.000 0.791 173 K N -0.981 119.315 120.400 -0.173 0.000 2.113 173 K HA -0.103 4.204 4.320 -0.021 0.000 0.208 173 K C 2.341 178.895 176.600 -0.076 0.000 1.047 173 K CA 1.702 57.933 56.287 -0.093 0.000 0.928 173 K CB -1.057 31.396 32.500 -0.078 0.000 0.716 173 K HN 0.209 nan 8.250 nan 0.000 0.446 174 G N 0.146 108.861 108.800 -0.142 0.000 2.403 174 G HA2 -0.204 3.743 3.960 -0.021 0.000 0.216 174 G HA3 -0.204 3.743 3.960 -0.021 0.000 0.216 174 G C 1.090 176.032 174.900 0.069 0.000 1.154 174 G CA 0.453 45.515 45.100 -0.063 0.000 0.784 174 G HN 0.150 nan 8.290 nan 0.000 0.538 175 Y N 0.795 121.103 120.300 0.013 0.000 2.145 175 Y HA 0.030 4.566 4.550 -0.023 0.000 0.286 175 Y C 2.731 178.648 175.900 0.028 0.000 1.145 175 Y CA -0.086 58.026 58.100 0.019 0.000 1.148 175 Y CB -0.881 37.580 38.460 0.002 0.000 0.981 175 Y HN 0.131 nan 8.280 nan 0.000 0.507 176 I N -0.242 120.435 120.570 0.177 0.000 2.163 176 I HA -0.325 3.832 4.170 -0.021 0.000 0.243 176 I C 2.565 178.729 176.117 0.079 0.000 1.085 176 I CA 1.401 62.768 61.300 0.112 0.000 1.347 176 I CB -0.631 37.407 38.000 0.063 0.000 1.044 176 I HN 0.142 nan 8.210 nan 0.000 0.408 177 A N 0.256 123.110 122.820 0.057 0.000 1.972 177 A HA -0.193 4.114 4.320 -0.021 0.000 0.219 177 A C 2.081 179.694 177.584 0.049 0.000 1.169 177 A CA 1.549 53.610 52.037 0.040 0.000 0.635 177 A CB -0.508 18.506 19.000 0.023 0.000 0.810 177 A HN 0.506 nan 8.150 nan 0.000 0.446 178 E N -0.184 120.061 120.200 0.074 0.000 2.489 178 E HA 0.055 4.392 4.350 -0.021 0.000 0.193 178 E C 0.250 176.891 176.600 0.070 0.000 1.057 178 E CA 0.220 56.663 56.400 0.071 0.000 0.866 178 E CB 0.133 29.887 29.700 0.090 0.000 0.916 178 E HN 0.374 nan 8.360 nan 0.000 0.500 179 S N 2.069 117.815 115.700 0.078 0.000 2.420 179 S HA 0.152 4.609 4.470 -0.021 0.000 0.313 179 S C -1.570 173.059 174.600 0.048 0.000 1.079 179 S CA -1.976 56.266 58.200 0.070 0.000 1.104 179 S CB 0.930 64.187 63.200 0.096 0.000 0.969 179 S HN -0.114 nan 8.310 nan 0.000 0.471 180 P HA -0.140 nan 4.420 nan 0.000 0.218 180 P C 1.347 178.652 177.300 0.009 0.000 1.146 180 P CA 1.170 64.279 63.100 0.015 0.000 0.813 180 P CB 0.100 31.809 31.700 0.014 0.000 0.778 181 I N -0.850 119.739 120.570 0.033 0.000 2.235 181 I HA -0.165 3.993 4.170 -0.021 0.000 0.241 181 I C 2.715 178.896 176.117 0.107 0.000 1.085 181 I CA 0.963 62.301 61.300 0.065 0.000 1.378 181 I CB -0.667 37.368 38.000 0.058 0.000 1.076 181 I HN -0.162 nan 8.210 nan 0.000 0.415 182 L N 0.988 122.268 121.223 0.095 0.000 2.046 182 L HA -0.193 4.134 4.340 -0.021 0.000 0.208 182 L C 2.751 179.662 176.870 0.069 0.000 1.077 182 L CA 1.515 56.425 54.840 0.117 0.000 0.747 182 L CB -0.771 41.364 42.059 0.126 0.000 0.896 182 L HN 0.339 nan 8.230 nan 0.000 0.432 183 R N 0.293 120.810 120.500 0.029 0.000 2.241 183 R HA -0.117 4.210 4.340 -0.021 0.000 0.224 183 R C 1.812 178.079 176.300 -0.056 0.000 1.101 183 R CA 1.166 57.266 56.100 -0.000 0.000 0.995 183 R CB -0.405 29.896 30.300 0.003 0.000 0.870 183 R HN 0.386 nan 8.270 nan 0.000 0.463 184 M N 0.278 119.788 119.600 -0.151 0.000 2.506 184 M HA 0.051 4.519 4.480 -0.021 0.000 0.260 184 M C 0.555 176.591 176.300 -0.440 0.000 1.104 184 M CA 0.861 55.965 55.300 -0.327 0.000 1.112 184 M CB 0.228 32.537 32.600 -0.485 0.000 1.401 184 M HN 0.237 nan 8.290 nan 0.000 0.473 185 H N -0.380 118.701 119.070 0.019 0.000 2.512 185 H HA 0.238 4.781 4.556 -0.021 0.000 0.276 185 H C 0.994 176.337 175.328 0.026 0.000 1.126 185 H CA -0.066 55.998 56.048 0.026 0.000 1.060 185 H CB 0.028 29.800 29.762 0.016 0.000 1.646 185 H HN 0.466 nan 8.280 nan 0.000 0.571 186 Q N 0.085 119.933 119.800 0.080 0.000 2.268 186 Q HA -0.213 4.115 4.340 -0.021 0.000 0.210 186 Q C 1.872 177.871 176.000 -0.001 0.000 0.988 186 Q CA 1.195 57.017 55.803 0.032 0.000 0.883 186 Q CB -0.038 28.711 28.738 0.019 0.000 0.911 186 Q HN 0.552 nan 8.270 nan 0.000 0.430 187 H N 0.610 119.676 119.070 -0.006 0.000 2.491 187 H HA -0.019 4.525 4.556 -0.019 0.000 0.290 187 H C 0.657 175.949 175.328 -0.060 0.000 1.050 187 H CA 1.037 57.082 56.048 -0.006 0.000 1.309 187 H CB 0.248 30.038 29.762 0.046 0.000 1.392 187 H HN 0.339 nan 8.280 nan 0.000 0.554 188 N N -0.259 118.448 118.700 0.011 0.000 2.230 188 N HA 0.157 4.885 4.740 -0.021 0.000 0.202 188 N C -0.466 174.910 175.510 -0.223 0.000 1.119 188 N CA -0.166 52.870 53.050 -0.023 0.000 0.851 188 N CB 1.008 39.564 38.487 0.114 0.000 0.990 188 N HN 0.151 nan 8.380 nan 0.000 0.497 189 I N 1.261 121.623 120.570 -0.347 0.000 2.378 189 I HA 0.218 4.376 4.170 -0.021 0.000 0.291 189 I C -0.534 175.300 176.117 -0.471 0.000 0.992 189 I CA -0.656 60.488 61.300 -0.260 0.000 1.154 189 I CB 1.133 39.092 38.000 -0.069 0.000 1.315 189 I HN 0.048 nan 8.210 nan 0.000 0.448 190 H N 7.227 126.301 119.070 0.005 0.000 2.539 190 H HA 0.444 4.987 4.556 -0.022 0.000 0.332 190 H C -0.815 174.499 175.328 -0.024 0.000 1.031 190 H CA -0.683 55.394 56.048 0.048 0.000 1.206 190 H CB 2.073 31.878 29.762 0.072 0.000 1.446 190 H HN 0.364 nan 8.280 nan 0.000 0.496 191 L N 2.758 123.982 121.223 0.002 0.000 2.259 191 L HA 0.433 4.761 4.340 -0.021 0.000 0.288 191 L C 0.531 177.117 176.870 -0.474 0.000 1.051 191 L CA -0.792 53.956 54.840 -0.154 0.000 0.824 191 L CB 0.903 42.901 42.059 -0.102 0.000 1.206 191 L HN 0.536 nan 8.230 nan 0.000 0.429 192 A N 5.240 127.782 122.820 -0.463 0.000 2.276 192 A HA 0.485 4.792 4.320 -0.021 0.000 0.300 192 A C -0.054 177.368 177.584 -0.270 0.000 1.235 192 A CA -0.745 50.946 52.037 -0.577 0.000 0.867 192 A CB 0.370 19.193 19.000 -0.296 0.000 1.137 192 A HN 0.591 nan 8.150 nan 0.000 0.527 193 K N 2.510 122.781 120.400 -0.216 0.000 2.234 193 K HA 0.301 4.609 4.320 -0.021 0.000 0.282 193 K C -0.722 175.845 176.600 -0.056 0.000 1.039 193 K CA -0.352 55.873 56.287 -0.103 0.000 0.928 193 K CB 1.563 34.023 32.500 -0.067 0.000 1.039 193 K HN 0.522 nan 8.250 nan 0.000 0.470 194 E N 4.880 125.056 120.200 -0.040 0.000 2.042 194 E HA 0.167 4.505 4.350 -0.021 0.000 0.260 194 E C -1.671 174.924 176.600 -0.010 0.000 0.975 194 E CA -2.264 54.126 56.400 -0.017 0.000 0.799 194 E CB 0.915 30.606 29.700 -0.014 0.000 1.131 194 E HN 0.428 nan 8.360 nan 0.000 0.423 195 P HA -0.056 nan 4.420 nan 0.000 0.239 195 P C -0.260 177.041 177.300 0.001 0.000 1.184 195 P CA 0.235 63.335 63.100 -0.001 0.000 0.760 195 P CB 0.319 32.022 31.700 0.005 0.000 0.884 196 V N 1.125 121.041 119.914 0.003 0.000 2.398 196 V HA 0.192 4.300 4.120 -0.021 0.000 0.286 196 V C 0.362 176.457 176.094 0.001 0.000 1.026 196 V CA -0.627 61.675 62.300 0.004 0.000 0.868 196 V CB 1.467 33.296 31.823 0.011 0.000 0.982 196 V HN -0.051 nan 8.190 nan 0.000 0.443 197 Q N 5.008 124.807 119.800 -0.002 0.000 2.359 197 Q HA 0.142 4.469 4.340 -0.021 0.000 0.249 197 Q C 0.047 176.044 176.000 -0.006 0.000 1.181 197 Q CA 0.183 55.983 55.803 -0.006 0.000 0.897 197 Q CB 0.074 28.806 28.738 -0.010 0.000 1.424 197 Q HN 0.832 nan 8.270 nan 0.000 0.478 198 N N 2.647 121.345 118.700 -0.004 0.000 2.791 198 N HA 0.116 4.843 4.740 -0.021 0.000 0.265 198 N C -1.233 174.270 175.510 -0.012 0.000 1.580 198 N CA -0.528 52.519 53.050 -0.005 0.000 0.809 198 N CB 1.129 39.619 38.487 0.005 0.000 1.178 198 N HN 0.290 nan 8.380 nan 0.000 0.499 199 E N 1.469 121.658 120.200 -0.019 0.000 2.069 199 E HA 0.379 4.717 4.350 -0.021 0.000 0.254 199 E C -0.656 175.921 176.600 -0.038 0.000 1.088 199 E CA -0.267 56.119 56.400 -0.023 0.000 1.017 199 E CB 0.057 29.747 29.700 -0.017 0.000 1.226 199 E HN 0.539 nan 8.360 nan 0.000 0.458 200 I N 1.534 122.081 120.570 -0.038 0.000 2.331 200 I HA 0.182 4.339 4.170 -0.021 0.000 0.292 200 I C 0.233 176.332 176.117 -0.030 0.000 0.998 200 I CA -0.638 60.644 61.300 -0.031 0.000 1.267 200 I CB 1.549 39.533 38.000 -0.027 0.000 1.386 200 I HN 0.219 nan 8.210 nan 0.000 0.476 201 S N 5.020 120.733 115.700 0.022 0.000 2.442 201 S HA 0.490 4.947 4.470 -0.021 0.000 0.297 201 S C 0.941 175.570 174.600 0.047 0.000 1.131 201 S CA -0.331 57.889 58.200 0.034 0.000 1.092 201 S CB 1.707 64.945 63.200 0.063 0.000 0.998 201 S HN 0.732 nan 8.310 nan 0.000 0.478 202 A N 4.453 127.269 122.820 -0.006 0.000 1.972 202 A HA -0.001 4.307 4.320 -0.021 0.000 0.219 202 A C 2.114 179.659 177.584 -0.064 0.000 1.169 202 A CA 2.197 54.216 52.037 -0.031 0.000 0.635 202 A CB -1.513 17.496 19.000 0.016 0.000 0.810 202 A HN 0.863 nan 8.150 nan 0.000 0.446 203 T N -1.511 113.033 114.554 -0.018 0.000 2.720 203 T HA -0.190 4.148 4.350 -0.021 0.000 0.268 203 T C 1.782 176.464 174.700 -0.030 0.000 1.037 203 T CA 1.753 63.836 62.100 -0.027 0.000 1.144 203 T CB -0.415 68.460 68.868 0.012 0.000 0.864 203 T HN 0.627 nan 8.240 nan 0.000 0.444 204 Y N 1.827 122.089 120.300 -0.063 0.000 2.163 204 Y HA -0.100 4.451 4.550 0.002 0.000 0.288 204 Y C 2.051 177.908 175.900 -0.071 0.000 1.136 204 Y CA 0.734 58.802 58.100 -0.054 0.000 1.147 204 Y CB -0.467 37.968 38.460 -0.040 0.000 0.987 204 Y HN 0.055 nan 8.280 nan 0.000 0.509 205 I N 0.818 121.267 120.570 -0.201 0.000 2.151 205 I HA -0.347 3.810 4.170 -0.021 0.000 0.243 205 I C 2.426 178.324 176.117 -0.365 0.000 1.080 205 I CA 1.763 62.900 61.300 -0.272 0.000 1.339 205 I CB -1.293 36.624 38.000 -0.139 0.000 1.039 205 I HN 0.334 nan 8.210 nan 0.000 0.409 206 R N -0.035 120.238 120.500 -0.379 0.000 2.081 206 R HA -0.156 4.171 4.340 -0.021 0.000 0.235 206 R C 2.412 178.563 176.300 -0.248 0.000 1.131 206 R CA 1.223 57.075 56.100 -0.413 0.000 0.960 206 R CB -0.388 29.648 30.300 -0.440 0.000 0.856 206 R HN 0.328 nan 8.270 nan 0.000 0.436 207 R N 0.815 121.164 120.500 -0.252 0.000 2.081 207 R HA -0.108 4.219 4.340 -0.021 0.000 0.235 207 R C 2.232 178.386 176.300 -0.243 0.000 1.131 207 R CA 1.496 57.478 56.100 -0.196 0.000 0.960 207 R CB -0.245 29.962 30.300 -0.155 0.000 0.856 207 R HN 0.222 nan 8.270 nan 0.000 0.436 208 A N 1.090 123.641 122.820 -0.448 0.000 1.883 208 A HA -0.162 4.145 4.320 -0.021 0.000 0.217 208 A C 2.199 179.670 177.584 -0.188 0.000 1.186 208 A CA 1.370 53.178 52.037 -0.382 0.000 0.624 208 A CB -0.638 18.000 19.000 -0.603 0.000 0.822 208 A HN 0.356 nan 8.150 nan 0.000 0.444 209 L N -0.743 120.378 121.223 -0.169 0.000 2.017 209 L HA -0.152 4.176 4.340 -0.021 0.000 0.208 209 L C 2.817 179.671 176.870 -0.027 0.000 1.073 209 L CA 1.199 56.001 54.840 -0.063 0.000 0.745 209 L CB -0.804 41.250 42.059 -0.009 0.000 0.894 209 L HN 0.501 nan 8.230 nan 0.000 0.432 210 G N -1.083 107.699 108.800 -0.029 0.000 2.470 210 G HA2 -0.229 3.718 3.960 -0.021 0.000 0.220 210 G HA3 -0.229 3.718 3.960 -0.021 0.000 0.220 210 G C 1.387 176.276 174.900 -0.018 0.000 1.121 210 G CA 0.290 45.387 45.100 -0.005 0.000 0.766 210 G HN 0.459 nan 8.290 nan 0.000 0.553 211 Q N -0.564 119.213 119.800 -0.038 0.000 2.360 211 Q HA 0.291 4.619 4.340 -0.021 0.000 0.202 211 Q C 1.566 177.554 176.000 -0.020 0.000 0.915 211 Q CA 0.183 55.970 55.803 -0.027 0.000 0.943 211 Q CB 0.521 29.240 28.738 -0.033 0.000 1.064 211 Q HN 0.425 nan 8.270 nan 0.000 0.511 212 G N 1.455 110.243 108.800 -0.021 0.000 2.160 212 G HA2 -0.302 3.645 3.960 -0.021 0.000 0.251 212 G HA3 -0.302 3.645 3.960 -0.021 0.000 0.251 212 G C -0.124 174.768 174.900 -0.013 0.000 1.008 212 G CA 0.123 45.215 45.100 -0.014 0.000 0.724 212 G HN 0.331 nan 8.290 nan 0.000 0.514 213 Q N -0.168 119.617 119.800 -0.024 0.000 2.205 213 Q HA 0.597 4.924 4.340 -0.021 0.000 0.249 213 Q C 0.597 176.587 176.000 -0.015 0.000 0.948 213 Q CA -0.072 55.724 55.803 -0.012 0.000 0.895 213 Q CB 1.455 30.188 28.738 -0.008 0.000 1.249 213 Q HN 0.306 nan 8.270 nan 0.000 0.458 214 S N -0.023 115.682 115.700 0.007 0.000 2.576 214 S HA 0.195 4.653 4.470 -0.021 0.000 0.276 214 S C 0.323 174.931 174.600 0.013 0.000 1.339 214 S CA -0.479 57.724 58.200 0.004 0.000 1.039 214 S CB 0.493 63.705 63.200 0.020 0.000 0.902 214 S HN 0.529 nan 8.310 nan 0.000 0.516 215 V N 1.740 121.648 119.914 -0.010 0.000 3.199 215 V HA 0.492 4.600 4.120 -0.021 0.000 0.331 215 V C 0.273 176.353 176.094 -0.023 0.000 1.446 215 V CA -0.637 61.669 62.300 0.010 0.000 1.120 215 V CB -0.726 31.086 31.823 -0.017 0.000 1.051 215 V HN 0.784 nan 8.190 nan 0.000 0.495 216 K N 0.697 121.037 120.400 -0.100 0.000 2.436 216 K HA 0.199 4.506 4.320 -0.021 0.000 0.275 216 K C 0.194 176.640 176.600 -0.256 0.000 0.999 216 K CA 0.427 56.516 56.287 -0.330 0.000 0.980 216 K CB 0.079 32.244 32.500 -0.559 0.000 0.919 216 K HN 0.410 nan 8.250 nan 0.000 0.484 217 Y N 0.187 120.508 120.300 0.035 0.000 4.936 217 Y HA -0.300 4.235 4.550 -0.024 0.000 0.260 217 Y C 0.597 176.516 175.900 0.033 0.000 0.928 217 Y CA 0.719 58.838 58.100 0.032 0.000 1.869 217 Y CB -1.884 36.593 38.460 0.028 0.000 1.344 217 Y HN 0.560 nan 8.280 nan 0.000 0.521 218 L N -0.364 120.930 121.223 0.119 0.000 2.425 218 L HA 0.307 4.634 4.340 -0.021 0.000 0.215 218 L C 1.035 177.939 176.870 0.057 0.000 1.065 218 L CA 0.846 55.740 54.840 0.090 0.000 0.842 218 L CB 0.388 42.505 42.059 0.096 0.000 1.033 218 L HN 0.274 nan 8.230 nan 0.000 0.474 219 I N -4.043 116.551 120.570 0.039 0.000 3.042 219 I HA 0.552 4.709 4.170 -0.021 0.000 0.310 219 I C -2.750 173.380 176.117 0.022 0.000 1.117 219 I CA -2.573 58.749 61.300 0.037 0.000 1.003 219 I CB 1.855 39.878 38.000 0.038 0.000 1.228 219 I HN -0.276 nan 8.210 nan 0.000 0.443 220 P HA 0.085 nan 4.420 nan 0.000 0.266 220 P C -0.257 177.044 177.300 0.001 0.000 1.195 220 P CA 0.110 63.221 63.100 0.017 0.000 0.768 220 P CB 0.498 32.207 31.700 0.016 0.000 0.838 221 D N 2.532 122.924 120.400 -0.013 0.000 2.116 221 D HA -0.214 4.413 4.640 -0.021 0.000 0.193 221 D C 1.852 178.158 176.300 0.010 0.000 0.998 221 D CA 2.068 56.052 54.000 -0.026 0.000 0.836 221 D CB -0.475 40.312 40.800 -0.021 0.000 0.951 221 D HN 0.398 nan 8.370 nan 0.000 0.449 222 A N 0.478 123.313 122.820 0.026 0.000 1.969 222 A HA -0.092 4.216 4.320 -0.021 0.000 0.218 222 A C 2.523 180.158 177.584 0.086 0.000 1.169 222 A CA 0.899 52.968 52.037 0.053 0.000 0.635 222 A CB -0.446 18.578 19.000 0.041 0.000 0.810 222 A HN 0.159 nan 8.150 nan 0.000 0.445 223 V N 0.131 120.081 119.914 0.061 0.000 2.453 223 V HA -0.213 3.894 4.120 -0.021 0.000 0.247 223 V C 2.355 178.527 176.094 0.130 0.000 1.048 223 V CA 1.698 64.047 62.300 0.083 0.000 1.049 223 V CB -0.605 31.248 31.823 0.051 0.000 0.672 223 V HN 0.569 nan 8.190 nan 0.000 0.457 224 I N 0.126 120.744 120.570 0.080 0.000 2.179 224 I HA -0.231 3.927 4.170 -0.021 0.000 0.242 224 I C 2.556 178.722 176.117 0.081 0.000 1.088 224 I CA 1.839 63.179 61.300 0.065 0.000 1.357 224 I CB -0.681 37.321 38.000 0.004 0.000 1.051 224 I HN 0.313 nan 8.210 nan 0.000 0.409 225 T N 0.003 114.605 114.554 0.080 0.000 2.708 225 T HA -0.264 4.073 4.350 -0.021 0.000 0.266 225 T C 1.799 176.569 174.700 0.116 0.000 1.037 225 T CA 1.596 63.740 62.100 0.073 0.000 1.146 225 T CB -0.516 68.393 68.868 0.068 0.000 0.865 225 T HN 0.335 nan 8.240 nan 0.000 0.435 226 Y N 1.544 121.887 120.300 0.071 0.000 2.181 226 Y HA -0.103 4.435 4.550 -0.021 0.000 0.288 226 Y C 2.059 178.051 175.900 0.155 0.000 1.146 226 Y CA 0.869 59.061 58.100 0.152 0.000 1.164 226 Y CB -0.487 38.029 38.460 0.092 0.000 0.982 226 Y HN 0.172 nan 8.280 nan 0.000 0.515 227 I N 0.272 121.007 120.570 0.274 0.000 2.163 227 I HA -0.365 3.793 4.170 -0.021 0.000 0.243 227 I C 2.591 178.716 176.117 0.013 0.000 1.085 227 I CA 1.982 63.365 61.300 0.139 0.000 1.347 227 I CB -0.475 37.633 38.000 0.179 0.000 1.044 227 I HN 0.197 nan 8.210 nan 0.000 0.408 228 K N 0.974 121.382 120.400 0.013 0.000 2.002 228 K HA -0.232 4.075 4.320 -0.021 0.000 0.209 228 K C 1.752 178.288 176.600 -0.105 0.000 1.048 228 K CA 2.079 58.345 56.287 -0.035 0.000 0.930 228 K CB -0.099 32.388 32.500 -0.023 0.000 0.714 228 K HN 0.177 nan 8.250 nan 0.000 0.438 229 D N 0.140 120.448 120.400 -0.154 0.000 2.158 229 D HA -0.167 4.460 4.640 -0.021 0.000 0.197 229 D C 1.269 177.269 176.300 -0.501 0.000 0.995 229 D CA 1.192 54.999 54.000 -0.322 0.000 0.846 229 D CB -0.171 40.384 40.800 -0.407 0.000 0.941 229 D HN 0.461 nan 8.370 nan 0.000 0.456 230 H N -0.886 117.983 119.070 -0.334 0.000 2.520 230 H HA 0.297 4.840 4.556 -0.021 0.000 0.284 230 H C 1.036 176.205 175.328 -0.266 0.000 1.037 230 H CA 0.379 56.225 56.048 -0.337 0.000 1.168 230 H CB 0.466 29.885 29.762 -0.572 0.000 1.497 230 H HN 0.071 nan 8.280 nan 0.000 0.547 231 G N 2.012 110.732 108.800 -0.133 0.000 2.390 231 G HA2 -0.290 3.658 3.960 -0.021 0.000 0.299 231 G HA3 -0.290 3.658 3.960 -0.021 0.000 0.299 231 G C 0.184 174.997 174.900 -0.145 0.000 1.002 231 G CA 0.130 45.165 45.100 -0.108 0.000 0.979 231 G HN 0.310 nan 8.290 nan 0.000 0.513 232 L N -1.062 120.032 121.223 -0.216 0.000 2.399 232 L HA 0.452 4.780 4.340 -0.021 0.000 0.266 232 L C 1.159 177.865 176.870 -0.273 0.000 1.114 232 L CA -1.084 53.508 54.840 -0.414 0.000 0.804 232 L CB 0.523 42.170 42.059 -0.688 0.000 1.146 232 L HN 0.355 nan 8.230 nan 0.000 0.451 233 Y N -0.457 119.824 120.300 -0.032 0.000 3.389 233 Y HA -0.230 4.310 4.550 -0.016 0.000 0.213 233 Y C 0.729 176.610 175.900 -0.032 0.000 1.272 233 Y CA 0.503 58.586 58.100 -0.029 0.000 1.444 233 Y CB -2.740 35.701 38.460 -0.030 0.000 1.445 233 Y HN 0.775 nan 8.280 nan 0.000 0.583 234 T N 0.000 114.589 114.554 0.059 0.000 3.816 234 T HA 0.000 4.338 4.350 -0.021 0.000 0.228 234 T CA 0.000 62.119 62.100 0.031 0.000 1.349 234 T CB 0.000 68.868 68.868 0.000 0.000 0.612 234 T HN 0.000 nan 8.240 nan 0.000 0.658