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 3ecr_1_A DATA FIRST_RESID 21 DATA SEQUENCE MRVIRVGTRK SQLARIQTDS VVATLKASYP GLQFEIIAMX XXXXXXXXXX DATA SEQUENCE XXXXXXXXLF TKELEHALEK NEVDLVVHSL KDLPTVLPPG FTIGAICKRE DATA SEQUENCE NPHDAVVFHP KFVGKTLETL PEKSVVGTSS LRRAAQLQRK FPHLEFRSIR DATA SEQUENCE GNLNTRLRKL DEQQEFSAII LATAGLQRMG WHNRVGQILH PEECMYAVGQ DATA SEQUENCE GALGVEVRAK DQDILDLVGV LHDPETLLRC IAERAFLRHL EXXCSVPVAV DATA SEQUENCE HTAMKDGQLY LTGGVWSLDG SDSIQETMQA TIHVPAQHED GPEDDPQLVG DATA SEQUENCE ITARNIPRGP QLAAQNLGIS LANLLLSKGA KNILDVARQ 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 21 M HA 0.000 nan 4.480 nan 0.000 0.227 21 M C 0.000 176.223 176.300 -0.129 0.000 1.140 21 M CA 0.000 55.228 55.300 -0.120 0.000 0.988 21 M CB 0.000 32.514 32.600 -0.143 0.000 1.302 22 R N 1.059 121.476 120.500 -0.140 0.000 5.072 22 R HA 0.910 5.253 4.340 0.004 0.000 0.116 22 R C 0.426 176.620 176.300 -0.177 0.000 1.152 22 R CA 1.200 57.219 56.100 -0.135 0.000 0.887 22 R CB -0.366 29.881 30.300 -0.089 0.000 1.367 22 R HN 1.951 nan 8.270 nan 0.000 0.403 23 V N 3.671 123.499 119.914 -0.144 0.000 2.370 23 V HA 0.558 4.680 4.120 0.004 0.000 0.279 23 V C -0.953 175.037 176.094 -0.173 0.000 1.029 23 V CA -0.907 61.294 62.300 -0.164 0.000 0.870 23 V CB 1.283 33.050 31.823 -0.094 0.000 0.984 23 V HN 0.447 nan 8.190 nan 0.000 0.451 24 I N 7.537 127.943 120.570 -0.273 0.000 2.337 24 I HA 0.417 4.590 4.170 0.004 0.000 0.291 24 I C 0.544 176.654 176.117 -0.013 0.000 1.046 24 I CA 0.018 61.218 61.300 -0.167 0.000 1.324 24 I CB 0.747 38.593 38.000 -0.257 0.000 1.409 24 I HN 0.551 nan 8.210 nan 0.000 0.494 25 R N 4.972 125.478 120.500 0.011 0.000 2.207 25 R HA 0.545 4.888 4.340 0.004 0.000 0.334 25 R C -0.774 175.558 176.300 0.052 0.000 1.013 25 R CA -0.507 55.613 56.100 0.033 0.000 0.858 25 R CB 1.491 31.798 30.300 0.012 0.000 1.094 25 R HN 0.367 nan 8.270 nan 0.000 0.457 26 V N 2.737 122.690 119.914 0.066 0.000 2.347 26 V HA 0.443 4.565 4.120 0.004 0.000 0.280 26 V C 0.759 176.859 176.094 0.010 0.000 1.021 26 V CA -0.875 61.453 62.300 0.046 0.000 0.847 26 V CB 1.535 33.394 31.823 0.061 0.000 0.990 26 V HN 0.912 nan 8.190 nan 0.000 0.444 27 G N 2.365 111.158 108.800 -0.012 0.000 2.420 27 G HA2 0.573 4.536 3.960 0.004 0.000 0.284 27 G HA3 0.573 4.536 3.960 0.004 0.000 0.284 27 G C -0.406 174.458 174.900 -0.060 0.000 1.177 27 G CA -0.215 44.866 45.100 -0.033 0.000 0.841 27 G HN 0.695 nan 8.290 nan 0.000 0.527 28 T N 0.214 114.733 114.554 -0.058 0.000 2.982 28 T HA 0.465 4.818 4.350 0.004 0.000 0.321 28 T C 0.026 174.690 174.700 -0.061 0.000 1.229 28 T CA -0.735 61.321 62.100 -0.073 0.000 1.044 28 T CB 0.995 69.828 68.868 -0.059 0.000 1.184 28 T HN 0.639 nan 8.240 nan 0.000 0.477 29 R N 1.976 122.436 120.500 -0.067 0.000 2.707 29 R HA 0.366 4.709 4.340 0.004 0.000 0.270 29 R C 1.320 177.598 176.300 -0.037 0.000 1.083 29 R CA -0.533 55.538 56.100 -0.047 0.000 1.182 29 R CB 0.485 30.758 30.300 -0.045 0.000 1.084 29 R HN 0.530 nan 8.270 nan 0.000 0.528 30 K N 0.502 120.885 120.400 -0.027 0.000 2.418 30 K HA -0.007 4.316 4.320 0.004 0.000 0.195 30 K C 0.819 177.409 176.600 -0.018 0.000 1.035 30 K CA 0.183 56.457 56.287 -0.020 0.000 1.003 30 K CB 0.245 32.736 32.500 -0.016 0.000 0.793 30 K HN 0.430 nan 8.250 nan 0.000 0.494 31 S N 1.234 116.921 115.700 -0.022 0.000 2.559 31 S HA -0.119 4.354 4.470 0.004 0.000 0.282 31 S C 1.256 175.845 174.600 -0.018 0.000 1.336 31 S CA -0.024 58.163 58.200 -0.021 0.000 1.037 31 S CB 1.183 64.367 63.200 -0.027 0.000 0.853 31 S HN 0.307 nan 8.310 nan 0.000 0.523 32 Q N 1.769 121.561 119.800 -0.014 0.000 2.046 32 Q HA -0.103 4.240 4.340 0.004 0.000 0.200 32 Q C 1.946 177.942 176.000 -0.007 0.000 0.975 32 Q CA 1.490 57.292 55.803 -0.002 0.000 0.836 32 Q CB -0.260 28.486 28.738 0.014 0.000 0.896 32 Q HN 0.779 nan 8.270 nan 0.000 0.428 33 L N 0.731 121.941 121.223 -0.022 0.000 2.017 33 L HA -0.090 4.253 4.340 0.004 0.000 0.208 33 L C 2.254 179.108 176.870 -0.027 0.000 1.073 33 L CA 2.278 57.103 54.840 -0.025 0.000 0.745 33 L CB -1.027 41.007 42.059 -0.043 0.000 0.894 33 L HN 0.275 nan 8.230 nan 0.000 0.432 34 A N -0.518 122.282 122.820 -0.034 0.000 1.917 34 A HA -0.298 4.025 4.320 0.004 0.000 0.219 34 A C 2.466 180.023 177.584 -0.046 0.000 1.182 34 A CA 2.044 54.053 52.037 -0.047 0.000 0.633 34 A CB -0.636 18.332 19.000 -0.054 0.000 0.819 34 A HN 0.483 nan 8.150 nan 0.000 0.448 35 R N -0.091 120.390 120.500 -0.033 0.000 2.075 35 R HA 0.013 4.356 4.340 0.004 0.000 0.232 35 R C 1.833 178.120 176.300 -0.022 0.000 1.126 35 R CA 1.677 57.761 56.100 -0.027 0.000 0.963 35 R CB -0.615 29.676 30.300 -0.015 0.000 0.858 35 R HN 0.557 nan 8.270 nan 0.000 0.435 36 I N 0.434 120.996 120.570 -0.014 0.000 2.179 36 I HA -0.320 3.852 4.170 0.004 0.000 0.242 36 I C 2.346 178.451 176.117 -0.021 0.000 1.088 36 I CA 1.562 62.857 61.300 -0.009 0.000 1.357 36 I CB -0.299 37.706 38.000 0.007 0.000 1.051 36 I HN 0.324 nan 8.210 nan 0.000 0.409 37 Q N -0.068 119.715 119.800 -0.028 0.000 2.050 37 Q HA -0.184 4.158 4.340 0.004 0.000 0.202 37 Q C 2.247 178.219 176.000 -0.046 0.000 0.980 37 Q CA 2.129 57.911 55.803 -0.035 0.000 0.840 37 Q CB -0.345 28.370 28.738 -0.037 0.000 0.898 37 Q HN 0.473 nan 8.270 nan 0.000 0.424 38 T N 1.362 115.885 114.554 -0.053 0.000 2.720 38 T HA -0.164 4.189 4.350 0.004 0.000 0.268 38 T C 1.185 175.852 174.700 -0.055 0.000 1.037 38 T CA 1.604 63.669 62.100 -0.058 0.000 1.144 38 T CB -0.334 68.500 68.868 -0.057 0.000 0.864 38 T HN 0.250 nan 8.240 nan 0.000 0.444 39 D N 1.128 121.501 120.400 -0.046 0.000 2.144 39 D HA -0.077 4.565 4.640 0.004 0.000 0.199 39 D C 2.512 178.775 176.300 -0.062 0.000 0.984 39 D CA 1.501 55.472 54.000 -0.049 0.000 0.834 39 D CB -0.495 40.285 40.800 -0.033 0.000 0.955 39 D HN 0.522 nan 8.370 nan 0.000 0.465 40 S N -0.064 115.603 115.700 -0.053 0.000 2.402 40 S HA -0.097 4.375 4.470 0.004 0.000 0.229 40 S C 2.179 176.734 174.600 -0.075 0.000 1.021 40 S CA 0.793 58.959 58.200 -0.057 0.000 0.974 40 S CB -0.509 62.665 63.200 -0.043 0.000 0.800 40 S HN 0.084 nan 8.310 nan 0.000 0.484 41 V N 1.571 121.439 119.914 -0.077 0.000 2.323 41 V HA -0.077 4.046 4.120 0.004 0.000 0.244 41 V C 2.692 178.701 176.094 -0.142 0.000 1.041 41 V CA 1.438 63.686 62.300 -0.088 0.000 1.025 41 V CB -0.749 31.034 31.823 -0.067 0.000 0.656 41 V HN 0.446 nan 8.190 nan 0.000 0.451 42 V N 0.651 120.471 119.914 -0.157 0.000 2.324 42 V HA -0.323 3.800 4.120 0.004 0.000 0.250 42 V C 2.738 178.637 176.094 -0.325 0.000 1.060 42 V CA 2.176 64.311 62.300 -0.276 0.000 1.042 42 V CB -1.232 30.480 31.823 -0.186 0.000 0.650 42 V HN 0.567 nan 8.190 nan 0.000 0.450 43 A N -0.238 122.466 122.820 -0.194 0.000 1.908 43 A HA -0.242 4.080 4.320 0.004 0.000 0.218 43 A C 2.389 179.871 177.584 -0.172 0.000 1.181 43 A CA 2.592 54.533 52.037 -0.160 0.000 0.627 43 A CB -0.969 17.971 19.000 -0.100 0.000 0.818 43 A HN 0.522 nan 8.150 nan 0.000 0.445 44 T N 0.171 114.630 114.554 -0.158 0.000 2.904 44 T HA 0.015 4.367 4.350 0.004 0.000 0.267 44 T C 1.738 176.328 174.700 -0.183 0.000 1.059 44 T CA 1.228 63.243 62.100 -0.142 0.000 1.137 44 T CB -0.261 68.544 68.868 -0.105 0.000 0.879 44 T HN 0.347 nan 8.240 nan 0.000 0.467 45 L N 0.236 121.314 121.223 -0.243 0.000 2.109 45 L HA 0.040 4.383 4.340 0.004 0.000 0.207 45 L C 2.794 179.504 176.870 -0.266 0.000 1.086 45 L CA 0.812 55.513 54.840 -0.231 0.000 0.760 45 L CB -0.293 41.592 42.059 -0.289 0.000 0.910 45 L HN 0.012 nan 8.230 nan 0.000 0.437 46 K N 0.514 120.648 120.400 -0.444 0.000 2.057 46 K HA -0.075 4.247 4.320 0.004 0.000 0.206 46 K C 2.102 178.671 176.600 -0.052 0.000 1.050 46 K CA 1.439 57.612 56.287 -0.189 0.000 0.935 46 K CB -0.208 32.170 32.500 -0.203 0.000 0.715 46 K HN 0.245 nan 8.250 nan 0.000 0.439 47 A N 0.484 123.234 122.820 -0.116 0.000 1.933 47 A HA -0.119 4.203 4.320 0.004 0.000 0.218 47 A C 2.243 179.751 177.584 -0.125 0.000 1.175 47 A CA 2.156 54.138 52.037 -0.093 0.000 0.628 47 A CB -0.394 18.547 19.000 -0.099 0.000 0.814 47 A HN 0.320 nan 8.150 nan 0.000 0.444 48 S N -1.734 113.821 115.700 -0.242 0.000 2.425 48 S HA 0.040 4.512 4.470 0.004 0.000 0.225 48 S C -0.001 174.330 174.600 -0.449 0.000 1.024 48 S CA 0.575 58.504 58.200 -0.451 0.000 0.951 48 S CB -0.215 62.511 63.200 -0.790 0.000 0.796 48 S HN 0.587 nan 8.310 nan 0.000 0.498 49 Y N 0.902 121.265 120.300 0.105 0.000 2.553 49 Y HA 0.399 4.950 4.550 0.003 0.000 0.369 49 Y C -2.362 173.654 175.900 0.195 0.000 0.964 49 Y CA -3.159 55.039 58.100 0.163 0.000 1.156 49 Y CB 0.073 38.697 38.460 0.273 0.000 1.218 49 Y HN 0.126 nan 8.280 nan 0.000 0.630 50 P HA -0.076 nan 4.420 nan 0.000 0.222 50 P C 1.633 179.022 177.300 0.149 0.000 1.147 50 P CA 1.384 64.578 63.100 0.155 0.000 0.790 50 P CB 0.419 32.168 31.700 0.082 0.000 0.780 51 G N -1.682 107.203 108.800 0.142 0.000 2.880 51 G HA2 0.129 4.092 3.960 0.004 0.000 0.209 51 G HA3 0.129 4.092 3.960 0.004 0.000 0.209 51 G C 0.337 175.264 174.900 0.045 0.000 1.157 51 G CA 0.110 45.259 45.100 0.082 0.000 0.779 51 G HN 0.166 nan 8.290 nan 0.000 0.539 52 L N -0.128 121.129 121.223 0.058 0.000 2.387 52 L HA 0.431 4.774 4.340 0.004 0.000 0.266 52 L C 0.145 176.907 176.870 -0.179 0.000 1.059 52 L CA -0.462 54.300 54.840 -0.130 0.000 0.801 52 L CB 1.738 43.604 42.059 -0.322 0.000 1.223 52 L HN -0.005 nan 8.230 nan 0.000 0.456 53 Q N 1.121 120.736 119.800 -0.309 0.000 2.307 53 Q HA 0.502 4.845 4.340 0.004 0.000 0.262 53 Q C -1.610 174.162 176.000 -0.380 0.000 0.961 53 Q CA -0.399 55.286 55.803 -0.196 0.000 0.882 53 Q CB 1.765 30.447 28.738 -0.093 0.000 1.264 53 Q HN 0.321 nan 8.270 nan 0.000 0.446 54 F N 1.046 121.003 119.950 0.011 0.000 2.480 54 F HA 0.394 4.923 4.527 0.003 0.000 0.329 54 F C 0.271 176.072 175.800 0.003 0.000 1.091 54 F CA -0.714 57.291 58.000 0.008 0.000 0.972 54 F CB 1.753 40.764 39.000 0.018 0.000 1.150 54 F HN 0.416 nan 8.300 nan 0.000 0.467 55 E N 3.582 123.878 120.200 0.160 0.000 2.292 55 E HA 0.516 4.869 4.350 0.004 0.000 0.272 55 E C -1.679 174.966 176.600 0.075 0.000 0.881 55 E CA -0.568 55.885 56.400 0.087 0.000 0.754 55 E CB 1.812 31.535 29.700 0.038 0.000 1.201 55 E HN 0.633 nan 8.360 nan 0.000 0.425 56 I N 4.825 125.425 120.570 0.051 0.000 2.321 56 I HA 0.275 4.447 4.170 0.004 0.000 0.291 56 I C -0.634 175.490 176.117 0.012 0.000 0.998 56 I CA -0.914 60.404 61.300 0.030 0.000 1.227 56 I CB 1.048 39.060 38.000 0.020 0.000 1.368 56 I HN 0.462 nan 8.210 nan 0.000 0.466 57 I N 6.386 126.959 120.570 0.004 0.000 2.328 57 I HA 0.354 4.526 4.170 0.004 0.000 0.287 57 I C 0.485 176.592 176.117 -0.017 0.000 1.012 57 I CA -0.110 61.186 61.300 -0.007 0.000 1.195 57 I CB 1.436 39.430 38.000 -0.009 0.000 1.350 57 I HN 0.544 nan 8.210 nan 0.000 0.464 58 A N 7.958 130.768 122.820 -0.017 0.000 2.276 58 A HA 0.754 5.076 4.320 0.004 0.000 0.300 58 A C 0.149 177.717 177.584 -0.026 0.000 1.235 58 A CA -0.497 51.526 52.037 -0.022 0.000 0.867 58 A CB 0.256 19.246 19.000 -0.017 0.000 1.137 58 A HN 0.695 nan 8.150 nan 0.000 0.527 80 F N -0.259 119.696 119.950 0.008 0.000 2.780 80 F HA 0.197 4.727 4.527 0.004 0.000 0.299 80 F C 1.923 177.735 175.800 0.019 0.000 1.146 80 F CA 1.672 59.679 58.000 0.012 0.000 1.428 80 F CB -0.846 38.160 39.000 0.010 0.000 1.115 80 F HN 0.800 nan 8.300 nan 0.000 0.583 81 T N -0.110 114.456 114.554 0.021 0.000 2.897 81 T HA -0.015 4.338 4.350 0.004 0.000 0.271 81 T C 2.294 176.981 174.700 -0.022 0.000 1.084 81 T CA 1.818 63.935 62.100 0.029 0.000 1.123 81 T CB -0.560 68.279 68.868 -0.048 0.000 0.865 81 T HN 0.670 nan 8.240 nan 0.000 0.496 82 K N 0.785 121.177 120.400 -0.014 0.000 2.426 82 K HA 0.357 4.679 4.320 0.004 0.000 0.193 82 K C 2.048 178.670 176.600 0.037 0.000 1.028 82 K CA 1.183 57.465 56.287 -0.008 0.000 1.047 82 K CB -0.958 31.551 32.500 0.015 0.000 0.821 82 K HN 0.646 nan 8.250 nan 0.000 0.513 83 E N 0.068 120.286 120.200 0.030 0.000 2.122 83 E HA 0.309 4.661 4.350 0.004 0.000 0.190 83 E C 2.509 179.109 176.600 -0.001 0.000 0.977 83 E CA 1.133 57.553 56.400 0.034 0.000 0.820 83 E CB -1.162 28.540 29.700 0.003 0.000 0.770 83 E HN 0.737 nan 8.360 nan 0.000 0.462 84 L N 0.992 122.203 121.223 -0.020 0.000 2.027 84 L HA -0.042 4.300 4.340 0.004 0.000 0.206 84 L C 2.462 179.288 176.870 -0.073 0.000 1.074 84 L CA 2.747 57.562 54.840 -0.042 0.000 0.745 84 L CB -1.445 40.595 42.059 -0.032 0.000 0.898 84 L HN 0.566 nan 8.230 nan 0.000 0.433 85 E N -1.315 118.786 120.200 -0.165 0.000 2.118 85 E HA -0.276 4.076 4.350 0.004 0.000 0.195 85 E C 1.975 178.551 176.600 -0.041 0.000 0.992 85 E CA 1.348 57.479 56.400 -0.449 0.000 0.804 85 E CB -0.400 28.835 29.700 -0.775 0.000 0.741 85 E HN 0.967 nan 8.360 nan 0.000 0.458 86 H N 0.035 119.088 119.070 -0.028 0.000 2.353 86 H HA -0.072 4.486 4.556 0.004 0.000 0.300 86 H C 2.065 177.434 175.328 0.068 0.000 1.090 86 H CA 1.053 57.141 56.048 0.066 0.000 1.327 86 H CB 0.117 29.902 29.762 0.039 0.000 1.383 86 H HN 0.177 nan 8.280 nan 0.000 0.508 87 A N 1.004 123.894 122.820 0.115 0.000 1.969 87 A HA -0.091 4.231 4.320 0.004 0.000 0.218 87 A C 2.503 180.151 177.584 0.107 0.000 1.169 87 A CA 1.063 53.122 52.037 0.037 0.000 0.635 87 A CB -0.678 18.297 19.000 -0.042 0.000 0.810 87 A HN 0.474 nan 8.150 nan 0.000 0.445 88 L N -1.071 120.229 121.223 0.129 0.000 2.017 88 L HA -0.202 4.141 4.340 0.004 0.000 0.208 88 L C 2.647 179.681 176.870 0.274 0.000 1.073 88 L CA 1.855 56.812 54.840 0.196 0.000 0.745 88 L CB -0.427 41.773 42.059 0.234 0.000 0.894 88 L HN 0.521 nan 8.230 nan 0.000 0.432 89 E N 0.147 120.568 120.200 0.370 0.000 2.118 89 E HA -0.233 4.119 4.350 0.004 0.000 0.195 89 E C 1.710 178.417 176.600 0.178 0.000 0.992 89 E CA 1.174 57.744 56.400 0.284 0.000 0.804 89 E CB 0.195 30.073 29.700 0.297 0.000 0.741 89 E HN 0.277 nan 8.360 nan 0.000 0.458 90 K N 0.103 120.630 120.400 0.212 0.000 2.458 90 K HA 0.046 4.368 4.320 0.004 0.000 0.194 90 K C 0.110 176.769 176.600 0.099 0.000 1.024 90 K CA -0.022 56.359 56.287 0.157 0.000 1.108 90 K CB 0.215 32.839 32.500 0.208 0.000 0.846 90 K HN 0.149 nan 8.250 nan 0.000 0.518 91 N N 1.432 120.189 118.700 0.094 0.000 2.741 91 N HA -0.204 4.539 4.740 0.004 0.000 0.250 91 N C 0.088 175.624 175.510 0.045 0.000 1.115 91 N CA 0.864 53.952 53.050 0.062 0.000 0.724 91 N CB -0.642 37.871 38.487 0.043 0.000 1.090 91 N HN 0.452 nan 8.380 nan 0.000 0.558 92 E N -0.441 119.787 120.200 0.046 0.000 2.170 92 E HA -0.001 4.351 4.350 0.004 0.000 0.191 92 E C 1.009 177.618 176.600 0.016 0.000 0.981 92 E CA 1.067 57.480 56.400 0.021 0.000 0.830 92 E CB 0.385 30.086 29.700 0.002 0.000 0.775 92 E HN 0.408 nan 8.360 nan 0.000 0.470 93 V N -2.426 117.504 119.914 0.027 0.000 3.141 93 V HA 0.332 4.454 4.120 0.004 0.000 0.312 93 V C -0.328 175.791 176.094 0.041 0.000 1.157 93 V CA -0.875 61.440 62.300 0.025 0.000 1.041 93 V CB 2.076 33.907 31.823 0.014 0.000 1.071 93 V HN -0.187 nan 8.190 nan 0.000 0.441 94 D N 0.623 121.046 120.400 0.039 0.000 2.423 94 D HA 0.312 4.955 4.640 0.004 0.000 0.212 94 D C 0.175 176.511 176.300 0.059 0.000 1.060 94 D CA 1.124 55.152 54.000 0.047 0.000 0.872 94 D CB 1.273 42.090 40.800 0.029 0.000 1.012 94 D HN 0.687 nan 8.370 nan 0.000 0.503 95 L N -2.192 119.061 121.223 0.051 0.000 2.582 95 L HA 0.672 5.015 4.340 0.004 0.000 0.257 95 L C -1.396 175.481 176.870 0.011 0.000 0.974 95 L CA -1.008 53.860 54.840 0.047 0.000 0.851 95 L CB 2.335 44.428 42.059 0.057 0.000 1.424 95 L HN -0.362 nan 8.230 nan 0.000 0.412 96 V N 1.259 121.168 119.914 -0.008 0.000 2.789 96 V HA 0.708 4.830 4.120 0.004 0.000 0.311 96 V C -0.561 175.452 176.094 -0.135 0.000 1.073 96 V CA -0.687 61.555 62.300 -0.097 0.000 0.921 96 V CB 2.270 34.014 31.823 -0.131 0.000 1.009 96 V HN 0.670 nan 8.190 nan 0.000 0.426 97 V N 3.319 123.097 119.914 -0.225 0.000 2.435 97 V HA 0.559 4.682 4.120 0.004 0.000 0.290 97 V C -0.631 175.250 176.094 -0.355 0.000 1.030 97 V CA -0.472 61.719 62.300 -0.182 0.000 0.881 97 V CB 1.387 33.146 31.823 -0.107 0.000 0.983 97 V HN 0.963 nan 8.190 nan 0.000 0.445 98 H N 0.719 119.775 119.070 -0.024 0.000 2.797 98 H HA 0.507 5.065 4.556 0.004 0.000 0.372 98 H C -0.131 175.183 175.328 -0.022 0.000 1.168 98 H CA -0.596 55.437 56.048 -0.025 0.000 1.163 98 H CB 1.660 31.408 29.762 -0.024 0.000 1.778 98 H HN 0.595 nan 8.280 nan 0.000 0.551 99 S N 1.833 117.607 115.700 0.124 0.000 2.516 99 S HA -0.043 4.430 4.470 0.004 0.000 0.282 99 S C 1.281 175.921 174.600 0.067 0.000 1.286 99 S CA -0.429 57.808 58.200 0.062 0.000 1.066 99 S CB 0.462 63.681 63.200 0.032 0.000 0.884 99 S HN 0.455 nan 8.310 nan 0.000 0.491 100 L N 5.398 126.646 121.223 0.042 0.000 2.079 100 L HA -0.160 4.183 4.340 0.004 0.000 0.210 100 L C 2.244 179.124 176.870 0.016 0.000 1.081 100 L CA 1.838 56.697 54.840 0.031 0.000 0.752 100 L CB -0.587 41.489 42.059 0.028 0.000 0.896 100 L HN 0.792 nan 8.230 nan 0.000 0.433 101 K N -2.166 118.245 120.400 0.017 0.000 2.439 101 K HA -0.095 4.227 4.320 0.004 0.000 0.197 101 K C 0.940 177.543 176.600 0.004 0.000 1.041 101 K CA 1.316 57.614 56.287 0.019 0.000 0.970 101 K CB -0.301 32.215 32.500 0.027 0.000 0.773 101 K HN 0.249 nan 8.250 nan 0.000 0.479 102 D N 0.939 121.337 120.400 -0.003 0.000 2.349 102 D HA 0.099 4.741 4.640 0.004 0.000 0.215 102 D C 0.069 176.325 176.300 -0.073 0.000 1.016 102 D CA 0.332 54.319 54.000 -0.020 0.000 0.870 102 D CB 0.192 40.997 40.800 0.008 0.000 0.917 102 D HN 0.201 nan 8.370 nan 0.000 0.524 103 L N 2.056 123.226 121.223 -0.087 0.000 2.276 103 L HA 0.314 4.657 4.340 0.004 0.000 0.286 103 L C -2.093 174.740 176.870 -0.062 0.000 1.061 103 L CA -1.802 52.961 54.840 -0.129 0.000 0.807 103 L CB 1.074 43.045 42.059 -0.146 0.000 1.177 103 L HN -0.289 nan 8.230 nan 0.000 0.429 104 P HA 0.048 nan 4.420 nan 0.000 0.272 104 P C 0.837 178.131 177.300 -0.011 0.000 1.223 104 P CA -0.415 62.669 63.100 -0.027 0.000 0.784 104 P CB 0.614 32.299 31.700 -0.025 0.000 0.923 105 T N -1.780 112.773 114.554 -0.001 0.000 2.929 105 T HA -0.019 4.333 4.350 0.004 0.000 0.271 105 T C 0.568 175.278 174.700 0.016 0.000 1.085 105 T CA 0.760 62.867 62.100 0.012 0.000 1.125 105 T CB -0.468 68.408 68.868 0.014 0.000 0.874 105 T HN 0.143 nan 8.240 nan 0.000 0.494 106 V N 2.059 121.979 119.914 0.011 0.000 2.378 106 V HA 0.541 4.664 4.120 0.004 0.000 0.288 106 V C -0.430 175.679 176.094 0.026 0.000 1.016 106 V CA -1.126 61.186 62.300 0.019 0.000 0.840 106 V CB 1.307 33.139 31.823 0.014 0.000 0.994 106 V HN 0.225 nan 8.190 nan 0.000 0.431 107 L N 6.963 128.212 121.223 0.044 0.000 2.379 107 L HA 0.601 4.944 4.340 0.004 0.000 0.269 107 L C -2.028 174.905 176.870 0.105 0.000 1.084 107 L CA -1.407 53.478 54.840 0.076 0.000 0.802 107 L CB 0.633 42.754 42.059 0.104 0.000 1.175 107 L HN 0.437 nan 8.230 nan 0.000 0.448 108 P HA 0.130 nan 4.420 nan 0.000 0.267 108 P C -2.529 174.830 177.300 0.099 0.000 1.200 108 P CA -0.844 62.354 63.100 0.164 0.000 0.772 108 P CB -0.292 31.591 31.700 0.305 0.000 0.855 109 P HA 0.109 nan 4.420 nan 0.000 0.266 109 P C 0.949 178.098 177.300 -0.252 0.000 1.195 109 P CA 1.006 64.059 63.100 -0.077 0.000 0.768 109 P CB 0.201 31.861 31.700 -0.067 0.000 0.838 110 G N 0.290 108.916 108.800 -0.291 0.000 2.194 110 G HA2 -0.197 3.765 3.960 0.004 0.000 0.236 110 G HA3 -0.197 3.765 3.960 0.004 0.000 0.236 110 G C -0.246 174.213 174.900 -0.734 0.000 0.987 110 G CA -0.494 44.287 45.100 -0.533 0.000 0.635 110 G HN 0.389 nan 8.290 nan 0.000 0.520 111 F N -0.095 119.867 119.950 0.021 0.000 2.593 111 F HA 0.884 5.413 4.527 0.004 0.000 0.320 111 F C 0.337 176.154 175.800 0.028 0.000 1.060 111 F CA -0.445 57.572 58.000 0.028 0.000 0.940 111 F CB 2.296 41.313 39.000 0.029 0.000 1.268 111 F HN 0.111 nan 8.300 nan 0.000 0.475 112 T N 1.222 115.922 114.554 0.243 0.000 2.840 112 T HA 0.583 4.936 4.350 0.004 0.000 0.317 112 T C -1.401 173.380 174.700 0.135 0.000 1.401 112 T CA -0.563 61.627 62.100 0.150 0.000 1.028 112 T CB 1.030 69.964 68.868 0.110 0.000 1.317 112 T HN 0.452 nan 8.240 nan 0.000 0.495 113 I N 3.268 123.905 120.570 0.112 0.000 2.308 113 I HA 0.313 4.485 4.170 0.004 0.000 0.293 113 I C 1.619 177.811 176.117 0.125 0.000 1.078 113 I CA -0.070 61.294 61.300 0.107 0.000 1.292 113 I CB 1.108 39.166 38.000 0.096 0.000 1.423 113 I HN 0.885 nan 8.210 nan 0.000 0.493 114 G N 5.047 113.904 108.800 0.095 0.000 2.777 114 G HA2 0.415 4.377 3.960 0.004 0.000 0.211 114 G HA3 0.415 4.377 3.960 0.004 0.000 0.211 114 G C 0.446 175.303 174.900 -0.071 0.000 1.149 114 G CA 0.406 45.557 45.100 0.085 0.000 0.785 114 G HN 0.666 nan 8.290 nan 0.000 0.536 115 A N 0.183 122.916 122.820 -0.145 0.000 2.513 115 A HA 0.625 4.947 4.320 0.004 0.000 0.296 115 A C -1.428 176.072 177.584 -0.139 0.000 1.052 115 A CA -0.525 51.217 52.037 -0.492 0.000 0.714 115 A CB 1.225 20.018 19.000 -0.345 0.000 1.279 115 A HN 0.035 nan 8.150 nan 0.000 0.397 116 I N 2.081 122.639 120.570 -0.020 0.000 2.382 116 I HA 0.287 4.459 4.170 0.004 0.000 0.285 116 I C -0.079 176.076 176.117 0.063 0.000 1.007 116 I CA -0.273 61.084 61.300 0.095 0.000 1.142 116 I CB 0.662 38.767 38.000 0.176 0.000 1.289 116 I HN 0.643 nan 8.210 nan 0.000 0.453 117 C N 4.481 123.789 119.300 0.013 0.000 2.500 117 C HA 0.214 4.676 4.460 0.004 0.000 0.367 117 C C 1.148 176.141 174.990 0.005 0.000 1.283 117 C CA -0.809 58.210 59.018 0.000 0.000 2.456 117 C CB 0.654 28.382 27.740 -0.019 0.000 2.457 117 C HN 0.713 nan 8.230 nan 0.000 0.632 118 K N 1.471 121.870 120.400 -0.001 0.000 2.504 118 K HA -0.035 4.287 4.320 0.004 0.000 0.278 118 K C 0.438 177.023 176.600 -0.025 0.000 1.025 118 K CA 0.394 56.675 56.287 -0.009 0.000 1.093 118 K CB 0.302 32.795 32.500 -0.012 0.000 0.873 118 K HN 0.602 nan 8.250 nan 0.000 0.483 119 R N 3.355 123.834 120.500 -0.035 0.000 2.489 119 R HA -0.021 4.322 4.340 0.004 0.000 0.287 119 R C -0.028 176.232 176.300 -0.067 0.000 1.053 119 R CA -0.231 55.831 56.100 -0.062 0.000 1.036 119 R CB 0.547 30.793 30.300 -0.090 0.000 0.966 119 R HN 0.625 nan 8.270 nan 0.000 0.432 120 E N 1.889 122.045 120.200 -0.073 0.000 2.385 120 E HA -0.026 4.326 4.350 0.004 0.000 0.254 120 E C -0.213 176.324 176.600 -0.104 0.000 1.228 120 E CA -0.516 55.843 56.400 -0.068 0.000 0.956 120 E CB 0.266 29.933 29.700 -0.054 0.000 1.116 120 E HN 0.510 nan 8.360 nan 0.000 0.507 121 N N 2.410 121.067 118.700 -0.072 0.000 2.374 121 N HA -0.050 4.693 4.740 0.004 0.000 0.269 121 N C -1.824 173.564 175.510 -0.204 0.000 1.310 121 N CA -0.755 52.249 53.050 -0.077 0.000 0.877 121 N CB 0.579 39.088 38.487 0.036 0.000 1.096 121 N HN 0.070 nan 8.380 nan 0.000 0.484 122 P HA 0.013 nan 4.420 nan 0.000 0.236 122 P C -0.472 176.467 177.300 -0.602 0.000 1.177 122 P CA 0.675 63.306 63.100 -0.782 0.000 0.773 122 P CB 0.107 30.861 31.700 -1.576 0.000 0.878 123 H N -0.032 118.965 119.070 -0.121 0.000 2.679 123 H HA 0.197 4.756 4.556 0.004 0.000 0.369 123 H C 0.487 175.838 175.328 0.037 0.000 1.178 123 H CA -0.073 56.013 56.048 0.064 0.000 1.419 123 H CB 0.065 29.874 29.762 0.080 0.000 1.458 123 H HN -0.059 nan 8.280 nan 0.000 0.605 124 D N -0.101 120.419 120.400 0.201 0.000 2.329 124 D HA 0.536 5.179 4.640 0.004 0.000 0.246 124 D C -0.280 176.058 176.300 0.063 0.000 1.111 124 D CA -0.229 53.826 54.000 0.093 0.000 0.941 124 D CB 1.277 42.120 40.800 0.071 0.000 1.169 124 D HN 0.652 nan 8.370 nan 0.000 0.441 125 A N 0.300 123.129 122.820 0.014 0.000 2.566 125 A HA 0.649 4.972 4.320 0.004 0.000 0.292 125 A C -1.312 176.231 177.584 -0.068 0.000 1.112 125 A CA -0.655 51.376 52.037 -0.010 0.000 0.707 125 A CB 1.424 20.430 19.000 0.009 0.000 1.302 125 A HN 0.257 nan 8.150 nan 0.000 0.409 126 V N 0.682 120.527 119.914 -0.115 0.000 2.495 126 V HA 0.563 4.686 4.120 0.004 0.000 0.298 126 V C -0.520 175.377 176.094 -0.329 0.000 1.031 126 V CA -0.616 61.501 62.300 -0.305 0.000 0.871 126 V CB 1.370 32.886 31.823 -0.513 0.000 0.988 126 V HN 0.636 nan 8.190 nan 0.000 0.432 127 V N 5.127 124.842 119.914 -0.331 0.000 2.384 127 V HA 0.501 4.623 4.120 0.004 0.000 0.287 127 V C -0.461 175.488 176.094 -0.242 0.000 1.020 127 V CA -0.407 61.785 62.300 -0.178 0.000 0.850 127 V CB 1.269 33.053 31.823 -0.066 0.000 0.987 127 V HN 0.657 nan 8.190 nan 0.000 0.436 128 F N 2.955 122.956 119.950 0.085 0.000 2.379 128 F HA 0.395 4.924 4.527 0.004 0.000 0.332 128 F C 0.998 176.929 175.800 0.218 0.000 1.096 128 F CA -0.393 57.703 58.000 0.161 0.000 1.105 128 F CB 0.461 39.572 39.000 0.185 0.000 1.189 128 F HN 0.494 nan 8.300 nan 0.000 0.515 129 H N 3.872 123.195 119.070 0.421 0.000 3.016 129 H HA -0.015 4.544 4.556 0.004 0.000 0.345 129 H C -1.729 173.728 175.328 0.215 0.000 1.066 129 H CA -0.815 55.421 56.048 0.314 0.000 1.390 129 H CB 1.187 31.194 29.762 0.408 0.000 1.344 129 H HN 0.286 nan 8.280 nan 0.000 0.605 130 P HA -0.107 nan 4.420 nan 0.000 0.231 130 P C 0.441 177.771 177.300 0.050 0.000 1.154 130 P CA 1.621 64.715 63.100 -0.010 0.000 0.762 130 P CB 0.117 31.727 31.700 -0.150 0.000 0.790 131 K N -2.792 117.662 120.400 0.090 0.000 2.373 131 K HA 0.196 4.519 4.320 0.004 0.000 0.200 131 K C 0.189 176.500 176.600 -0.482 0.000 1.054 131 K CA 0.124 56.242 56.287 -0.283 0.000 1.065 131 K CB 0.406 32.565 32.500 -0.568 0.000 0.886 131 K HN 0.074 nan 8.250 nan 0.000 0.546 132 F N 0.540 120.553 119.950 0.105 0.000 2.805 132 F HA 0.184 4.713 4.527 0.004 0.000 0.317 132 F C 0.080 175.786 175.800 -0.157 0.000 1.146 132 F CA -0.890 57.103 58.000 -0.012 0.000 1.265 132 F CB 0.340 39.386 39.000 0.076 0.000 0.992 132 F HN -0.358 nan 8.300 nan 0.000 0.511 133 V N 1.113 121.049 119.914 0.038 0.000 2.720 133 V HA 0.207 4.329 4.120 0.004 0.000 0.307 133 V C 1.435 177.466 176.094 -0.105 0.000 1.071 133 V CA 1.626 63.908 62.300 -0.029 0.000 1.199 133 V CB 0.184 32.004 31.823 -0.005 0.000 0.900 133 V HN 0.780 nan 8.190 nan 0.000 0.494 134 G N 3.587 112.300 108.800 -0.147 0.000 2.267 134 G HA2 -0.266 3.696 3.960 0.004 0.000 0.257 134 G HA3 -0.266 3.696 3.960 0.004 0.000 0.257 134 G C 0.448 175.208 174.900 -0.233 0.000 0.998 134 G CA 0.473 45.489 45.100 -0.139 0.000 0.620 134 G HN 0.613 nan 8.290 nan 0.000 0.529 135 K N 1.343 121.500 120.400 -0.404 0.000 2.180 135 K HA 0.519 4.842 4.320 0.004 0.000 0.251 135 K C 0.844 176.992 176.600 -0.754 0.000 1.014 135 K CA 0.672 56.661 56.287 -0.496 0.000 0.913 135 K CB 0.607 32.854 32.500 -0.423 0.000 1.008 135 K HN 0.455 nan 8.250 nan 0.000 0.490 136 T N -2.175 112.182 114.554 -0.330 0.000 2.926 136 T HA 0.302 4.654 4.350 0.004 0.000 0.289 136 T C 1.455 176.197 174.700 0.070 0.000 1.054 136 T CA -0.943 61.152 62.100 -0.009 0.000 1.015 136 T CB 0.658 69.547 68.868 0.034 0.000 1.167 136 T HN 0.431 nan 8.240 nan 0.000 0.526 137 L N 0.177 121.432 121.223 0.052 0.000 2.043 137 L HA -0.144 4.199 4.340 0.004 0.000 0.212 137 L C 2.774 179.411 176.870 -0.388 0.000 1.075 137 L CA 1.695 56.317 54.840 -0.363 0.000 0.752 137 L CB -0.756 40.769 42.059 -0.891 0.000 0.891 137 L HN 0.731 nan 8.230 nan 0.000 0.432 138 E N -0.281 119.837 120.200 -0.137 0.000 2.130 138 E HA -0.204 4.149 4.350 0.004 0.000 0.196 138 E C 2.085 178.703 176.600 0.030 0.000 0.998 138 E CA 1.975 58.428 56.400 0.089 0.000 0.806 138 E CB -0.329 29.473 29.700 0.170 0.000 0.738 138 E HN 0.595 nan 8.360 nan 0.000 0.459 139 T N -1.974 112.564 114.554 -0.027 0.000 3.044 139 T HA 0.147 4.500 4.350 0.004 0.000 0.250 139 T C 0.627 175.279 174.700 -0.080 0.000 1.081 139 T CA -0.450 61.626 62.100 -0.039 0.000 1.040 139 T CB 0.023 68.858 68.868 -0.054 0.000 0.962 139 T HN -0.142 nan 8.240 nan 0.000 0.506 140 L N 2.891 124.035 121.223 -0.132 0.000 2.499 140 L HA 0.318 4.661 4.340 0.004 0.000 0.281 140 L C -2.028 174.752 176.870 -0.151 0.000 1.234 140 L CA -1.705 53.001 54.840 -0.224 0.000 0.839 140 L CB -0.245 41.641 42.059 -0.289 0.000 1.104 140 L HN 0.074 nan 8.230 nan 0.000 0.500 141 P HA 0.059 nan 4.420 nan 0.000 0.269 141 P C -0.637 176.613 177.300 -0.083 0.000 1.209 141 P CA -0.284 62.767 63.100 -0.080 0.000 0.776 141 P CB 0.337 32.013 31.700 -0.039 0.000 0.876 142 E N 2.483 122.650 120.200 -0.054 0.000 2.442 142 E HA -0.092 4.260 4.350 0.004 0.000 0.262 142 E C 0.671 177.248 176.600 -0.038 0.000 1.004 142 E CA 0.231 56.609 56.400 -0.035 0.000 0.928 142 E CB 0.151 29.813 29.700 -0.064 0.000 0.937 142 E HN 0.482 nan 8.360 nan 0.000 0.446 143 K N -0.602 119.784 120.400 -0.024 0.000 3.274 143 K HA -0.201 4.122 4.320 0.004 0.000 0.300 143 K C -0.470 176.070 176.600 -0.099 0.000 1.230 143 K CA 0.701 56.958 56.287 -0.050 0.000 0.884 143 K CB -2.169 30.314 32.500 -0.028 0.000 1.242 143 K HN 0.240 nan 8.250 nan 0.000 0.467 144 S N 0.816 116.434 115.700 -0.136 0.000 2.552 144 S HA 0.167 4.640 4.470 0.004 0.000 0.289 144 S C 0.435 174.903 174.600 -0.220 0.000 1.304 144 S CA -0.143 57.943 58.200 -0.189 0.000 1.063 144 S CB 1.129 64.157 63.200 -0.286 0.000 0.848 144 S HN 0.288 nan 8.310 nan 0.000 0.499 145 V N 5.140 124.951 119.914 -0.172 0.000 2.406 145 V HA 0.270 4.392 4.120 0.004 0.000 0.272 145 V C 0.054 176.106 176.094 -0.070 0.000 1.043 145 V CA -0.510 61.697 62.300 -0.156 0.000 0.915 145 V CB 1.027 32.753 31.823 -0.161 0.000 0.988 145 V HN 0.623 nan 8.190 nan 0.000 0.466 146 V N 4.078 123.896 119.914 -0.160 0.000 2.417 146 V HA 0.630 4.753 4.120 0.004 0.000 0.291 146 V C 0.796 176.999 176.094 0.182 0.000 1.024 146 V CA -0.448 61.827 62.300 -0.042 0.000 0.861 146 V CB 1.662 33.350 31.823 -0.225 0.000 0.985 146 V HN 0.939 nan 8.190 nan 0.000 0.436 147 G N 2.093 110.985 108.800 0.153 0.000 2.333 147 G HA2 0.550 4.512 3.960 0.004 0.000 0.290 147 G HA3 0.550 4.512 3.960 0.004 0.000 0.290 147 G C -0.268 174.585 174.900 -0.079 0.000 1.150 147 G CA -0.131 44.923 45.100 -0.077 0.000 0.895 147 G HN 0.788 nan 8.290 nan 0.000 0.444 148 T N -0.011 114.547 114.554 0.007 0.000 3.159 148 T HA 0.371 4.723 4.350 0.004 0.000 0.343 148 T C 0.358 175.062 174.700 0.007 0.000 1.364 148 T CA -0.515 61.578 62.100 -0.011 0.000 1.102 148 T CB 1.241 70.122 68.868 0.022 0.000 1.263 148 T HN 0.215 nan 8.240 nan 0.000 0.477 149 S N 2.421 118.108 115.700 -0.022 0.000 2.582 149 S HA 0.288 4.761 4.470 0.004 0.000 0.234 149 S C 0.426 175.018 174.600 -0.013 0.000 0.961 149 S CA -0.278 57.917 58.200 -0.008 0.000 0.953 149 S CB 0.188 63.379 63.200 -0.016 0.000 0.800 149 S HN 0.698 nan 8.310 nan 0.000 0.471 150 S N 1.525 117.211 115.700 -0.024 0.000 2.422 150 S HA 0.427 4.900 4.470 0.004 0.000 0.308 150 S C 1.082 175.654 174.600 -0.048 0.000 1.097 150 S CA -0.749 57.431 58.200 -0.033 0.000 1.099 150 S CB 0.246 63.421 63.200 -0.042 0.000 0.976 150 S HN 0.358 nan 8.310 nan 0.000 0.471 151 L N 4.568 125.771 121.223 -0.033 0.000 2.079 151 L HA -0.103 4.239 4.340 0.004 0.000 0.210 151 L C 2.833 179.659 176.870 -0.074 0.000 1.081 151 L CA 1.503 56.320 54.840 -0.037 0.000 0.752 151 L CB -0.519 41.535 42.059 -0.007 0.000 0.896 151 L HN 0.741 nan 8.230 nan 0.000 0.433 152 R N 0.610 121.068 120.500 -0.070 0.000 2.092 152 R HA -0.147 4.195 4.340 0.004 0.000 0.231 152 R C 2.397 178.551 176.300 -0.243 0.000 1.119 152 R CA 1.265 57.296 56.100 -0.114 0.000 0.970 152 R CB -0.050 30.222 30.300 -0.046 0.000 0.864 152 R HN 0.286 nan 8.270 nan 0.000 0.440 153 R N -0.062 120.324 120.500 -0.191 0.000 2.062 153 R HA 0.031 4.373 4.340 0.004 0.000 0.229 153 R C 2.436 178.532 176.300 -0.340 0.000 1.128 153 R CA 1.246 57.211 56.100 -0.225 0.000 0.960 153 R CB -0.300 29.923 30.300 -0.129 0.000 0.855 153 R HN 0.274 nan 8.270 nan 0.000 0.432 154 A N 1.258 123.902 122.820 -0.294 0.000 1.908 154 A HA -0.150 4.172 4.320 0.004 0.000 0.218 154 A C 2.344 179.664 177.584 -0.440 0.000 1.181 154 A CA 1.838 53.633 52.037 -0.404 0.000 0.627 154 A CB -0.701 18.196 19.000 -0.171 0.000 0.818 154 A HN 0.418 nan 8.150 nan 0.000 0.445 155 A N -0.890 121.741 122.820 -0.313 0.000 1.902 155 A HA -0.207 4.116 4.320 0.004 0.000 0.217 155 A C 2.144 179.448 177.584 -0.467 0.000 1.181 155 A CA 1.674 53.545 52.037 -0.277 0.000 0.623 155 A CB -0.553 18.368 19.000 -0.131 0.000 0.818 155 A HN 0.653 nan 8.150 nan 0.000 0.443 156 Q N -0.699 118.682 119.800 -0.699 0.000 2.123 156 Q HA 0.017 4.360 4.340 0.004 0.000 0.199 156 Q C 2.014 177.728 176.000 -0.477 0.000 0.966 156 Q CA 1.153 56.461 55.803 -0.824 0.000 0.845 156 Q CB -0.196 27.990 28.738 -0.920 0.000 0.907 156 Q HN 0.672 nan 8.270 nan 0.000 0.439 157 L N 0.051 120.977 121.223 -0.495 0.000 2.179 157 L HA -0.135 4.207 4.340 0.004 0.000 0.208 157 L C 2.302 178.962 176.870 -0.350 0.000 1.096 157 L CA 0.774 55.380 54.840 -0.389 0.000 0.779 157 L CB -0.186 41.547 42.059 -0.543 0.000 0.922 157 L HN 0.223 nan 8.230 nan 0.000 0.443 158 Q N -0.102 119.379 119.800 -0.532 0.000 2.124 158 Q HA -0.238 4.104 4.340 0.004 0.000 0.202 158 Q C 2.293 178.278 176.000 -0.026 0.000 0.977 158 Q CA 1.525 57.276 55.803 -0.086 0.000 0.850 158 Q CB -0.099 28.595 28.738 -0.073 0.000 0.901 158 Q HN 0.357 nan 8.270 nan 0.000 0.429 159 R N 0.945 121.379 120.500 -0.110 0.000 2.081 159 R HA -0.192 4.151 4.340 0.004 0.000 0.235 159 R C 1.998 178.219 176.300 -0.131 0.000 1.131 159 R CA 1.823 57.879 56.100 -0.073 0.000 0.960 159 R CB -0.010 30.276 30.300 -0.024 0.000 0.856 159 R HN -0.077 nan 8.270 nan 0.000 0.436 160 K N -0.618 119.636 120.400 -0.243 0.000 2.305 160 K HA 0.010 4.333 4.320 0.004 0.000 0.199 160 K C -0.529 175.629 176.600 -0.737 0.000 1.047 160 K CA 0.730 56.714 56.287 -0.506 0.000 0.976 160 K CB 0.399 32.508 32.500 -0.651 0.000 0.765 160 K HN 0.136 nan 8.250 nan 0.000 0.474 161 F N 0.897 120.887 119.950 0.068 0.000 2.660 161 F HA 0.340 4.869 4.527 0.004 0.000 0.352 161 F C -2.037 173.821 175.800 0.097 0.000 1.257 161 F CA -2.328 55.739 58.000 0.112 0.000 1.200 161 F CB 1.852 40.983 39.000 0.219 0.000 1.473 161 F HN -0.068 nan 8.300 nan 0.000 0.561 162 P HA -0.120 nan 4.420 nan 0.000 0.229 162 P C 0.979 178.222 177.300 -0.095 0.000 1.160 162 P CA 1.366 64.421 63.100 -0.074 0.000 0.777 162 P CB 0.201 31.749 31.700 -0.254 0.000 0.814 163 H N -0.971 118.185 119.070 0.143 0.000 2.548 163 H HA 0.246 4.804 4.556 0.004 0.000 0.265 163 H C 1.155 176.494 175.328 0.018 0.000 0.969 163 H CA 0.106 56.199 56.048 0.074 0.000 1.155 163 H CB 0.051 29.851 29.762 0.065 0.000 1.394 163 H HN 0.189 nan 8.280 nan 0.000 0.570 164 L N 0.836 122.114 121.223 0.092 0.000 2.387 164 L HA 0.289 4.631 4.340 0.004 0.000 0.266 164 L C 0.602 177.326 176.870 -0.244 0.000 1.059 164 L CA -0.613 54.133 54.840 -0.156 0.000 0.801 164 L CB 1.638 43.477 42.059 -0.367 0.000 1.223 164 L HN 0.051 nan 8.230 nan 0.000 0.456 165 E N 0.847 120.826 120.200 -0.370 0.000 2.158 165 E HA 0.420 4.773 4.350 0.004 0.000 0.271 165 E C -1.707 174.634 176.600 -0.431 0.000 0.911 165 E CA -0.578 55.674 56.400 -0.247 0.000 0.767 165 E CB 1.104 30.732 29.700 -0.120 0.000 1.120 165 E HN 0.273 nan 8.360 nan 0.000 0.405 166 F N 3.439 123.414 119.950 0.040 0.000 2.427 166 F HA 0.519 5.048 4.527 0.004 0.000 0.346 166 F C 0.311 176.151 175.800 0.066 0.000 1.120 166 F CA -0.683 57.347 58.000 0.051 0.000 1.033 166 F CB 1.539 40.559 39.000 0.032 0.000 1.126 166 F HN 0.278 nan 8.300 nan 0.000 0.462 167 R N 0.800 121.454 120.500 0.258 0.000 2.673 167 R HA 0.500 4.842 4.340 0.004 0.000 0.281 167 R C -0.774 175.671 176.300 0.241 0.000 0.991 167 R CA -1.049 55.184 56.100 0.222 0.000 0.896 167 R CB 2.194 32.609 30.300 0.192 0.000 1.201 167 R HN 0.728 nan 8.270 nan 0.000 0.457 168 S N 2.250 118.051 115.700 0.168 0.000 2.579 168 S HA 0.372 4.845 4.470 0.004 0.000 0.275 168 S C 0.264 174.948 174.600 0.140 0.000 1.345 168 S CA -0.534 57.735 58.200 0.115 0.000 1.031 168 S CB 0.797 64.041 63.200 0.075 0.000 0.892 168 S HN 0.601 nan 8.310 nan 0.000 0.529 169 I N 0.897 121.476 120.570 0.015 0.000 2.686 169 I HA 0.539 4.712 4.170 0.004 0.000 0.295 169 I C -0.774 175.303 176.117 -0.066 0.000 1.114 169 I CA -0.962 60.298 61.300 -0.068 0.000 1.038 169 I CB 1.932 39.668 38.000 -0.440 0.000 1.238 169 I HN 0.729 nan 8.210 nan 0.000 0.420 170 R N 4.024 124.503 120.500 -0.036 0.000 2.732 170 R HA 0.879 5.222 4.340 0.004 0.000 0.278 170 R C -0.577 175.691 176.300 -0.053 0.000 0.976 170 R CA -0.369 55.710 56.100 -0.035 0.000 0.963 170 R CB 1.983 32.280 30.300 -0.005 0.000 1.150 170 R HN 0.956 nan 8.270 nan 0.000 0.478 171 G N 1.244 110.012 108.800 -0.055 0.000 2.355 171 G HA2 -0.153 3.809 3.960 0.004 0.000 0.619 171 G HA3 -0.153 3.809 3.960 0.004 0.000 0.619 171 G C -1.308 173.545 174.900 -0.079 0.000 1.337 171 G CA -0.879 44.186 45.100 -0.060 0.000 0.993 171 G HN 0.712 nan 8.290 nan 0.000 0.599 172 N N -0.679 117.973 118.700 -0.080 0.000 2.285 172 N HA 0.413 5.155 4.740 0.004 0.000 0.262 172 N C 1.729 177.149 175.510 -0.150 0.000 1.299 172 N CA -0.146 52.843 53.050 -0.102 0.000 0.930 172 N CB 0.376 38.810 38.487 -0.089 0.000 1.157 172 N HN 0.599 nan 8.380 nan 0.000 0.532 173 L N -1.051 120.057 121.223 -0.193 0.000 2.079 173 L HA -0.175 4.168 4.340 0.004 0.000 0.210 173 L C 2.008 178.658 176.870 -0.368 0.000 1.081 173 L CA 1.305 55.974 54.840 -0.284 0.000 0.752 173 L CB -0.506 41.351 42.059 -0.336 0.000 0.896 173 L HN 0.588 nan 8.230 nan 0.000 0.433 174 N N -0.925 117.577 118.700 -0.329 0.000 2.142 174 N HA -0.154 4.588 4.740 0.004 0.000 0.186 174 N C 1.728 177.138 175.510 -0.166 0.000 1.023 174 N CA 1.864 54.734 53.050 -0.299 0.000 0.852 174 N CB -0.086 38.314 38.487 -0.144 0.000 0.998 174 N HN 0.228 nan 8.380 nan 0.000 0.424 175 T N 1.135 115.615 114.554 -0.123 0.000 2.777 175 T HA -0.021 4.331 4.350 0.004 0.000 0.266 175 T C 1.948 176.593 174.700 -0.092 0.000 1.040 175 T CA 0.850 62.904 62.100 -0.078 0.000 1.141 175 T CB 0.051 68.882 68.868 -0.063 0.000 0.868 175 T HN 0.295 nan 8.240 nan 0.000 0.444 176 R N 0.525 120.942 120.500 -0.140 0.000 2.081 176 R HA 0.032 4.374 4.340 0.004 0.000 0.235 176 R C 2.447 178.658 176.300 -0.148 0.000 1.131 176 R CA 1.065 57.064 56.100 -0.168 0.000 0.960 176 R CB -0.578 29.599 30.300 -0.206 0.000 0.856 176 R HN 0.365 nan 8.270 nan 0.000 0.436 177 L N 0.311 121.440 121.223 -0.156 0.000 2.141 177 L HA -0.147 4.195 4.340 0.004 0.000 0.209 177 L C 2.830 179.689 176.870 -0.019 0.000 1.094 177 L CA 1.219 56.002 54.840 -0.095 0.000 0.763 177 L CB -0.414 41.564 42.059 -0.136 0.000 0.908 177 L HN 0.199 nan 8.230 nan 0.000 0.437 178 R N 0.935 121.426 120.500 -0.014 0.000 2.062 178 R HA -0.171 4.171 4.340 0.004 0.000 0.231 178 R C 2.241 178.557 176.300 0.026 0.000 1.136 178 R CA 1.458 57.570 56.100 0.020 0.000 0.948 178 R CB -0.114 30.200 30.300 0.023 0.000 0.845 178 R HN 0.218 nan 8.270 nan 0.000 0.430 179 K N 0.496 120.910 120.400 0.025 0.000 2.113 179 K HA -0.199 4.123 4.320 0.004 0.000 0.208 179 K C 2.142 178.823 176.600 0.135 0.000 1.047 179 K CA 1.629 57.966 56.287 0.082 0.000 0.928 179 K CB -0.337 32.211 32.500 0.079 0.000 0.716 179 K HN 0.172 nan 8.250 nan 0.000 0.446 180 L N 1.594 122.861 121.223 0.074 0.000 2.017 180 L HA -0.170 4.172 4.340 0.004 0.000 0.208 180 L C 1.362 178.237 176.870 0.010 0.000 1.073 180 L CA 1.976 56.882 54.840 0.110 0.000 0.745 180 L CB -0.253 41.825 42.059 0.031 0.000 0.894 180 L HN 0.075 nan 8.230 nan 0.000 0.432 181 D N -0.817 119.554 120.400 -0.048 0.000 2.249 181 D HA -0.090 4.553 4.640 0.004 0.000 0.205 181 D C 1.844 178.092 176.300 -0.088 0.000 0.962 181 D CA 0.885 54.798 54.000 -0.145 0.000 0.860 181 D CB 0.120 40.881 40.800 -0.064 0.000 0.955 181 D HN 0.531 nan 8.370 nan 0.000 0.505 182 E N -0.269 119.932 120.200 0.003 0.000 2.472 182 E HA 0.078 4.430 4.350 0.004 0.000 0.196 182 E C 0.413 177.053 176.600 0.067 0.000 1.033 182 E CA 0.161 56.581 56.400 0.032 0.000 0.886 182 E CB 0.638 30.360 29.700 0.038 0.000 0.944 182 E HN 0.331 nan 8.360 nan 0.000 0.492 183 Q N -0.791 119.075 119.800 0.109 0.000 3.146 183 Q HA 0.284 4.626 4.340 0.004 0.000 0.318 183 Q C -0.237 175.903 176.000 0.235 0.000 0.992 183 Q CA -0.607 55.277 55.803 0.135 0.000 0.809 183 Q CB 1.058 29.870 28.738 0.123 0.000 1.490 183 Q HN -0.059 nan 8.270 nan 0.000 0.493 184 Q N -0.662 119.237 119.800 0.164 0.000 2.038 184 Q HA 0.257 4.600 4.340 0.004 0.000 0.240 184 Q C 0.043 176.038 176.000 -0.008 0.000 0.831 184 Q CA -0.068 55.817 55.803 0.136 0.000 1.068 184 Q CB 0.796 29.562 28.738 0.048 0.000 1.241 184 Q HN 0.552 nan 8.270 nan 0.000 0.435 185 E N 0.711 120.867 120.200 -0.075 0.000 2.047 185 E HA -0.025 4.327 4.350 0.004 0.000 0.191 185 E C -0.412 175.891 176.600 -0.494 0.000 0.987 185 E CA 1.006 57.175 56.400 -0.387 0.000 0.799 185 E CB 0.182 29.470 29.700 -0.687 0.000 0.752 185 E HN 0.230 nan 8.360 nan 0.000 0.449 186 F N 0.021 120.027 119.950 0.092 0.000 2.420 186 F HA 0.179 4.709 4.527 0.004 0.000 0.342 186 F C 1.166 177.068 175.800 0.170 0.000 1.113 186 F CA -0.503 57.549 58.000 0.086 0.000 1.059 186 F CB 1.900 40.941 39.000 0.068 0.000 1.128 186 F HN -0.246 nan 8.300 nan 0.000 0.475 187 S N 1.441 117.286 115.700 0.242 0.000 2.528 187 S HA 0.521 4.994 4.470 0.004 0.000 0.219 187 S C 0.432 175.201 174.600 0.282 0.000 0.985 187 S CA 0.448 58.807 58.200 0.265 0.000 0.914 187 S CB 0.026 63.159 63.200 -0.112 0.000 0.776 187 S HN 0.741 nan 8.310 nan 0.000 0.526 188 A N 0.863 123.787 122.820 0.173 0.000 2.522 188 A HA 0.664 4.987 4.320 0.004 0.000 0.291 188 A C -1.611 175.935 177.584 -0.064 0.000 1.039 188 A CA -1.006 51.019 52.037 -0.019 0.000 0.643 188 A CB 0.366 19.191 19.000 -0.290 0.000 1.310 188 A HN 0.398 nan 8.150 nan 0.000 0.436 189 I N -1.550 118.918 120.570 -0.169 0.000 2.969 189 I HA 0.812 4.984 4.170 0.004 0.000 0.307 189 I C -1.392 174.623 176.117 -0.171 0.000 1.149 189 I CA -1.176 60.018 61.300 -0.177 0.000 1.008 189 I CB 2.000 39.861 38.000 -0.231 0.000 1.232 189 I HN 0.431 nan 8.210 nan 0.000 0.435 190 I N 4.803 125.302 120.570 -0.119 0.000 2.378 190 I HA 0.608 4.781 4.170 0.004 0.000 0.291 190 I C -0.364 175.699 176.117 -0.089 0.000 0.992 190 I CA -0.493 60.752 61.300 -0.091 0.000 1.154 190 I CB 1.322 39.300 38.000 -0.038 0.000 1.315 190 I HN 0.591 nan 8.210 nan 0.000 0.448 191 L N 3.659 124.834 121.223 -0.080 0.000 2.409 191 L HA 0.701 5.044 4.340 0.004 0.000 0.255 191 L C 0.127 176.972 176.870 -0.042 0.000 1.027 191 L CA -1.079 53.718 54.840 -0.072 0.000 0.834 191 L CB 2.055 44.056 42.059 -0.096 0.000 1.426 191 L HN 0.617 nan 8.230 nan 0.000 0.411 192 A N 0.011 122.809 122.820 -0.037 0.000 2.450 192 A HA 0.326 4.649 4.320 0.004 0.000 0.255 192 A C 1.079 178.657 177.584 -0.010 0.000 1.096 192 A CA 0.042 52.068 52.037 -0.019 0.000 0.778 192 A CB 0.269 19.251 19.000 -0.029 0.000 1.031 192 A HN 0.849 nan 8.150 nan 0.000 0.494 193 T N 2.815 117.377 114.554 0.014 0.000 2.685 193 T HA -0.240 4.112 4.350 0.004 0.000 0.268 193 T C 2.198 176.910 174.700 0.021 0.000 1.034 193 T CA 2.262 64.382 62.100 0.033 0.000 1.149 193 T CB -0.346 68.559 68.868 0.062 0.000 0.860 193 T HN 0.932 nan 8.240 nan 0.000 0.449 194 A N 1.237 124.052 122.820 -0.010 0.000 1.933 194 A HA 0.105 4.427 4.320 0.004 0.000 0.218 194 A C 2.628 180.206 177.584 -0.010 0.000 1.175 194 A CA 1.871 53.896 52.037 -0.019 0.000 0.628 194 A CB -1.261 17.708 19.000 -0.052 0.000 0.814 194 A HN 0.537 nan 8.150 nan 0.000 0.444 195 G N -0.457 108.330 108.800 -0.021 0.000 2.408 195 G HA2 -0.040 3.922 3.960 0.004 0.000 0.215 195 G HA3 -0.040 3.922 3.960 0.004 0.000 0.215 195 G C 1.539 176.425 174.900 -0.023 0.000 1.156 195 G CA 0.813 45.893 45.100 -0.033 0.000 0.793 195 G HN 0.414 nan 8.290 nan 0.000 0.535 196 L N -0.163 121.055 121.223 -0.008 0.000 2.042 196 L HA -0.149 4.193 4.340 0.004 0.000 0.210 196 L C 2.965 179.928 176.870 0.155 0.000 1.076 196 L CA 1.521 56.393 54.840 0.053 0.000 0.749 196 L CB -0.392 41.715 42.059 0.081 0.000 0.893 196 L HN 0.234 nan 8.230 nan 0.000 0.432 197 Q N 0.196 120.065 119.800 0.114 0.000 2.061 197 Q HA -0.212 4.131 4.340 0.004 0.000 0.204 197 Q C 2.313 178.370 176.000 0.095 0.000 0.984 197 Q CA 1.774 57.642 55.803 0.108 0.000 0.846 197 Q CB -0.014 28.751 28.738 0.045 0.000 0.902 197 Q HN 0.275 nan 8.270 nan 0.000 0.421 198 R N -1.016 119.522 120.500 0.064 0.000 2.148 198 R HA -0.003 4.339 4.340 0.004 0.000 0.227 198 R C 1.760 178.120 176.300 0.100 0.000 1.103 198 R CA 1.111 57.242 56.100 0.053 0.000 0.983 198 R CB -0.034 30.277 30.300 0.018 0.000 0.874 198 R HN 0.341 nan 8.270 nan 0.000 0.451 199 M N -0.401 119.293 119.600 0.158 0.000 2.618 199 M HA 0.109 4.592 4.480 0.004 0.000 0.240 199 M C 0.841 177.435 176.300 0.490 0.000 1.123 199 M CA 0.663 56.138 55.300 0.292 0.000 1.060 199 M CB 0.028 32.718 32.600 0.150 0.000 1.535 199 M HN 0.413 nan 8.290 nan 0.000 0.507 200 G N 0.222 109.210 108.800 0.313 0.000 2.198 200 G HA2 -0.236 3.726 3.960 0.004 0.000 0.260 200 G HA3 -0.236 3.726 3.960 0.004 0.000 0.260 200 G C -0.229 174.786 174.900 0.192 0.000 1.025 200 G CA 0.104 45.330 45.100 0.209 0.000 0.769 200 G HN 0.637 nan 8.290 nan 0.000 0.507 201 W N -0.146 121.195 121.300 0.068 0.000 2.862 201 W HA 0.401 5.063 4.660 0.004 0.000 0.426 201 W C 1.617 178.159 176.519 0.039 0.000 0.950 201 W CA -0.140 57.226 57.345 0.035 0.000 2.150 201 W CB -0.828 28.637 29.460 0.009 0.000 1.161 201 W HN 0.649 nan 8.180 nan 0.000 0.696 202 H N -1.368 117.804 119.070 0.171 0.000 2.489 202 H HA -0.061 4.497 4.556 0.004 0.000 0.293 202 H C 1.530 176.914 175.328 0.094 0.000 1.066 202 H CA 1.786 57.902 56.048 0.113 0.000 1.305 202 H CB -0.121 29.685 29.762 0.073 0.000 1.386 202 H HN -0.096 nan 8.280 nan 0.000 0.551 203 N N 0.362 118.731 118.700 -0.551 0.000 2.550 203 N HA -0.047 4.696 4.740 0.004 0.000 0.186 203 N C 1.071 176.503 175.510 -0.131 0.000 1.110 203 N CA 0.270 53.039 53.050 -0.468 0.000 0.912 203 N CB 0.014 38.262 38.487 -0.398 0.000 0.968 203 N HN 0.357 nan 8.380 nan 0.000 0.448 204 R N 0.224 120.722 120.500 -0.003 0.000 2.275 204 R HA 0.141 4.483 4.340 0.004 0.000 0.199 204 R C 0.027 176.379 176.300 0.087 0.000 0.989 204 R CA -0.059 56.092 56.100 0.084 0.000 1.016 204 R CB -0.365 30.052 30.300 0.194 0.000 0.918 204 R HN -0.033 nan 8.270 nan 0.000 0.473 205 V N 0.958 120.911 119.914 0.066 0.000 2.446 205 V HA 0.086 4.208 4.120 0.004 0.000 0.276 205 V C 1.635 177.803 176.094 0.123 0.000 1.030 205 V CA 0.375 62.724 62.300 0.083 0.000 1.033 205 V CB 1.040 32.914 31.823 0.086 0.000 0.993 205 V HN 0.325 nan 8.190 nan 0.000 0.477 206 G N 3.919 112.845 108.800 0.210 0.000 2.459 206 G HA2 0.035 3.998 3.960 0.004 0.000 0.213 206 G HA3 0.035 3.998 3.960 0.004 0.000 0.213 206 G C 0.489 175.591 174.900 0.336 0.000 1.155 206 G CA 0.162 45.485 45.100 0.373 0.000 0.811 206 G HN 0.596 nan 8.290 nan 0.000 0.534 207 Q N -0.289 119.673 119.800 0.269 0.000 2.289 207 Q HA 0.527 4.869 4.340 0.004 0.000 0.270 207 Q C -1.672 174.358 176.000 0.050 0.000 1.038 207 Q CA -0.669 55.238 55.803 0.174 0.000 0.812 207 Q CB 2.058 30.952 28.738 0.259 0.000 1.300 207 Q HN 0.135 nan 8.270 nan 0.000 0.427 208 I N 4.630 125.192 120.570 -0.014 0.000 2.336 208 I HA 0.274 4.446 4.170 0.004 0.000 0.292 208 I C -0.362 175.623 176.117 -0.220 0.000 0.991 208 I CA -0.686 60.562 61.300 -0.086 0.000 1.227 208 I CB 1.088 39.029 38.000 -0.100 0.000 1.366 208 I HN 0.501 nan 8.210 nan 0.000 0.466 209 L N 6.383 127.532 121.223 -0.123 0.000 2.349 209 L HA 0.296 4.639 4.340 0.004 0.000 0.275 209 L C 0.366 177.128 176.870 -0.181 0.000 1.115 209 L CA -0.512 54.265 54.840 -0.105 0.000 0.820 209 L CB 0.131 42.215 42.059 0.042 0.000 1.135 209 L HN 0.511 nan 8.230 nan 0.000 0.445 210 H N 2.930 122.024 119.070 0.040 0.000 2.508 210 H HA 0.154 4.713 4.556 0.004 0.000 0.358 210 H C -1.574 173.805 175.328 0.084 0.000 1.212 210 H CA -2.016 54.043 56.048 0.018 0.000 1.356 210 H CB 0.855 30.614 29.762 -0.006 0.000 1.525 210 H HN 0.342 nan 8.280 nan 0.000 0.578 211 P HA -0.167 nan 4.420 nan 0.000 0.216 211 P C 1.003 178.348 177.300 0.075 0.000 1.154 211 P CA 1.601 64.774 63.100 0.121 0.000 0.865 211 P CB 0.259 31.926 31.700 -0.056 0.000 0.789 212 E N -0.595 119.645 120.200 0.066 0.000 2.204 212 E HA -0.191 4.161 4.350 0.004 0.000 0.195 212 E C 1.760 178.381 176.600 0.035 0.000 0.990 212 E CA 1.012 57.435 56.400 0.039 0.000 0.821 212 E CB -0.238 29.472 29.700 0.017 0.000 0.750 212 E HN 0.505 nan 8.360 nan 0.000 0.477 213 E N -0.755 119.488 120.200 0.072 0.000 2.127 213 E HA 0.064 4.416 4.350 0.004 0.000 0.191 213 E C 0.233 176.835 176.600 0.004 0.000 0.964 213 E CA 0.245 56.673 56.400 0.046 0.000 0.832 213 E CB 0.683 30.486 29.700 0.171 0.000 0.790 213 E HN 0.013 nan 8.360 nan 0.000 0.465 214 C N 1.110 120.428 119.300 0.030 0.000 2.924 214 C HA 0.357 4.820 4.460 0.004 0.000 0.400 214 C C -1.105 173.907 174.990 0.036 0.000 1.032 214 C CA -0.746 58.254 59.018 -0.032 0.000 1.236 214 C CB -0.172 27.559 27.740 -0.013 0.000 1.660 214 C HN 0.241 nan 8.230 nan 0.000 0.510 215 M N 5.111 124.702 119.600 -0.016 0.000 2.250 215 M HA 0.389 4.872 4.480 0.004 0.000 0.344 215 M C -0.223 176.067 176.300 -0.017 0.000 1.150 215 M CA -0.288 55.003 55.300 -0.015 0.000 1.147 215 M CB 1.037 33.654 32.600 0.029 0.000 1.498 215 M HN 0.778 nan 8.290 nan 0.000 0.461 216 Y N 0.752 121.111 120.300 0.098 0.000 2.295 216 Y HA 0.681 5.233 4.550 0.004 0.000 0.331 216 Y C 0.186 176.118 175.900 0.053 0.000 1.311 216 Y CA -1.658 56.468 58.100 0.042 0.000 1.430 216 Y CB -0.149 38.306 38.460 -0.009 0.000 1.339 216 Y HN 0.676 nan 8.280 nan 0.000 0.552 217 A N 1.050 124.022 122.820 0.253 0.000 2.386 217 A HA 0.402 4.725 4.320 0.004 0.000 0.248 217 A C -0.264 177.457 177.584 0.230 0.000 1.082 217 A CA -0.692 51.451 52.037 0.177 0.000 0.789 217 A CB -0.113 18.949 19.000 0.104 0.000 1.025 217 A HN 0.708 nan 8.150 nan 0.000 0.490 218 V N 1.947 121.968 119.914 0.178 0.000 2.509 218 V HA 0.346 4.468 4.120 0.004 0.000 0.297 218 V C 1.625 177.794 176.094 0.125 0.000 1.014 218 V CA 1.957 64.360 62.300 0.172 0.000 1.127 218 V CB -0.205 31.706 31.823 0.147 0.000 0.925 218 V HN 1.939 nan 8.190 nan 0.000 0.480 219 G N 3.491 112.363 108.800 0.120 0.000 2.179 219 G HA2 -0.297 3.665 3.960 0.004 0.000 0.260 219 G HA3 -0.297 3.665 3.960 0.004 0.000 0.260 219 G C 0.336 175.241 174.900 0.008 0.000 0.977 219 G CA 0.401 45.534 45.100 0.056 0.000 0.641 219 G HN 0.816 nan 8.290 nan 0.000 0.533 220 Q N -0.070 119.735 119.800 0.009 0.000 2.286 220 Q HA 0.397 4.740 4.340 0.004 0.000 0.290 220 Q C 1.623 177.520 176.000 -0.172 0.000 1.049 220 Q CA 1.565 57.331 55.803 -0.062 0.000 0.923 220 Q CB 0.006 28.727 28.738 -0.028 0.000 1.183 220 Q HN 1.649 nan 8.270 nan 0.000 0.383 221 G N 2.006 110.732 108.800 -0.124 0.000 2.217 221 G HA2 -0.284 3.678 3.960 0.004 0.000 0.246 221 G HA3 -0.284 3.678 3.960 0.004 0.000 0.246 221 G C -0.006 174.839 174.900 -0.092 0.000 0.990 221 G CA -0.013 45.008 45.100 -0.132 0.000 0.627 221 G HN 0.994 nan 8.290 nan 0.000 0.522 222 A N 0.257 123.035 122.820 -0.069 0.000 2.303 222 A HA 0.837 5.159 4.320 0.004 0.000 0.317 222 A C 0.102 177.680 177.584 -0.011 0.000 1.149 222 A CA -0.438 51.578 52.037 -0.036 0.000 0.822 222 A CB 0.823 19.810 19.000 -0.022 0.000 1.131 222 A HN 0.748 nan 8.150 nan 0.000 0.493 223 L N 1.705 122.926 121.223 -0.004 0.000 2.322 223 L HA 0.642 4.985 4.340 0.004 0.000 0.279 223 L C 0.716 177.601 176.870 0.025 0.000 1.036 223 L CA -0.498 54.348 54.840 0.010 0.000 0.807 223 L CB 1.894 43.950 42.059 -0.006 0.000 1.226 223 L HN 0.802 nan 8.230 nan 0.000 0.433 224 G N 1.875 110.707 108.800 0.054 0.000 2.461 224 G HA2 0.573 4.535 3.960 0.004 0.000 0.323 224 G HA3 0.573 4.535 3.960 0.004 0.000 0.323 224 G C -1.091 173.860 174.900 0.084 0.000 1.229 224 G CA -0.356 44.784 45.100 0.066 0.000 0.941 224 G HN 0.282 nan 8.290 nan 0.000 0.477 225 V N 2.067 122.011 119.914 0.051 0.000 2.370 225 V HA 0.341 4.463 4.120 0.004 0.000 0.279 225 V C 0.227 176.373 176.094 0.086 0.000 1.029 225 V CA -0.642 61.689 62.300 0.052 0.000 0.870 225 V CB 1.310 33.137 31.823 0.007 0.000 0.984 225 V HN 0.846 nan 8.190 nan 0.000 0.451 226 E N 4.363 124.641 120.200 0.130 0.000 2.216 226 E HA 0.672 5.024 4.350 0.004 0.000 0.279 226 E C -0.856 175.814 176.600 0.117 0.000 0.997 226 E CA -0.440 56.039 56.400 0.132 0.000 0.817 226 E CB 1.932 31.726 29.700 0.157 0.000 1.096 226 E HN 0.615 nan 8.360 nan 0.000 0.393 227 V N 0.822 120.824 119.914 0.148 0.000 3.165 227 V HA 0.599 4.722 4.120 0.004 0.000 0.309 227 V C -0.580 175.662 176.094 0.246 0.000 1.267 227 V CA -1.296 61.099 62.300 0.159 0.000 1.067 227 V CB 1.514 33.403 31.823 0.110 0.000 1.082 227 V HN 0.666 nan 8.190 nan 0.000 0.451 228 R N 0.518 121.140 120.500 0.203 0.000 2.389 228 R HA 0.574 4.916 4.340 0.004 0.000 0.295 228 R C 1.339 177.686 176.300 0.078 0.000 1.075 228 R CA 0.324 56.518 56.100 0.157 0.000 1.005 228 R CB 1.378 31.734 30.300 0.095 0.000 0.987 228 R HN 0.999 nan 8.270 nan 0.000 0.452 229 A N 3.519 126.355 122.820 0.027 0.000 1.972 229 A HA -0.146 4.176 4.320 0.004 0.000 0.219 229 A C 1.328 178.917 177.584 0.009 0.000 1.169 229 A CA 1.318 53.367 52.037 0.020 0.000 0.635 229 A CB 0.025 19.015 19.000 -0.016 0.000 0.810 229 A HN 0.490 nan 8.150 nan 0.000 0.446 230 K N 0.152 120.545 120.400 -0.012 0.000 2.374 230 K HA 0.047 4.370 4.320 0.004 0.000 0.196 230 K C -0.246 176.355 176.600 0.002 0.000 1.023 230 K CA 0.011 56.292 56.287 -0.010 0.000 1.103 230 K CB 0.039 32.523 32.500 -0.027 0.000 0.848 230 K HN 0.376 nan 8.250 nan 0.000 0.528 231 D N 1.942 122.350 120.400 0.014 0.000 2.453 231 D HA 0.047 4.689 4.640 0.004 0.000 0.223 231 D C 0.604 176.915 176.300 0.019 0.000 1.183 231 D CA 0.172 54.182 54.000 0.016 0.000 0.933 231 D CB 0.653 41.469 40.800 0.027 0.000 1.038 231 D HN 0.065 nan 8.370 nan 0.000 0.513 232 Q N 1.607 121.414 119.800 0.011 0.000 2.230 232 Q HA -0.096 4.247 4.340 0.004 0.000 0.202 232 Q C 0.896 176.900 176.000 0.007 0.000 0.963 232 Q CA 0.736 56.548 55.803 0.015 0.000 0.866 232 Q CB 0.434 29.179 28.738 0.011 0.000 0.931 232 Q HN 0.440 nan 8.270 nan 0.000 0.452 233 D N 0.777 121.173 120.400 -0.007 0.000 2.084 233 D HA -0.152 4.491 4.640 0.004 0.000 0.194 233 D C 1.792 178.075 176.300 -0.028 0.000 0.990 233 D CA 0.969 54.953 54.000 -0.026 0.000 0.826 233 D CB -0.073 40.704 40.800 -0.040 0.000 0.971 233 D HN 0.139 nan 8.370 nan 0.000 0.453 234 I N 0.703 121.266 120.570 -0.012 0.000 2.208 234 I HA -0.194 3.979 4.170 0.004 0.000 0.245 234 I C 2.581 178.713 176.117 0.025 0.000 1.097 234 I CA 0.743 62.045 61.300 0.003 0.000 1.363 234 I CB -1.169 36.845 38.000 0.024 0.000 1.051 234 I HN 0.068 nan 8.210 nan 0.000 0.413 235 L N 0.279 121.524 121.223 0.036 0.000 2.017 235 L HA -0.240 4.103 4.340 0.004 0.000 0.208 235 L C 2.323 179.232 176.870 0.064 0.000 1.073 235 L CA 1.418 56.292 54.840 0.058 0.000 0.745 235 L CB -0.552 41.545 42.059 0.063 0.000 0.894 235 L HN 0.211 nan 8.230 nan 0.000 0.432 236 D N -0.295 120.132 120.400 0.045 0.000 2.104 236 D HA -0.191 4.452 4.640 0.004 0.000 0.194 236 D C 2.144 178.479 176.300 0.058 0.000 0.994 236 D CA 1.087 55.116 54.000 0.049 0.000 0.830 236 D CB -0.150 40.661 40.800 0.019 0.000 0.959 236 D HN 0.075 nan 8.370 nan 0.000 0.452 237 L N 0.889 122.118 121.223 0.010 0.000 1.970 237 L HA -0.153 4.189 4.340 0.004 0.000 0.212 237 L C 2.613 179.589 176.870 0.177 0.000 1.071 237 L CA 1.398 56.230 54.840 -0.014 0.000 0.751 237 L CB -1.066 40.913 42.059 -0.133 0.000 0.889 237 L HN 0.056 nan 8.230 nan 0.000 0.432 238 V N -3.241 116.742 119.914 0.114 0.000 2.970 238 V HA 0.056 4.179 4.120 0.004 0.000 0.260 238 V C 2.289 178.402 176.094 0.031 0.000 1.100 238 V CA 1.180 63.535 62.300 0.091 0.000 1.122 238 V CB -1.657 30.188 31.823 0.037 0.000 0.721 238 V HN 0.392 nan 8.190 nan 0.000 0.483 239 G N 0.169 109.015 108.800 0.077 0.000 2.485 239 G HA2 -0.236 3.726 3.960 0.004 0.000 0.221 239 G HA3 -0.236 3.726 3.960 0.004 0.000 0.221 239 G C 1.582 176.574 174.900 0.153 0.000 1.115 239 G CA 1.149 46.330 45.100 0.136 0.000 0.751 239 G HN 0.494 nan 8.290 nan 0.000 0.567 240 V N 0.524 120.508 119.914 0.117 0.000 2.688 240 V HA -0.067 4.056 4.120 0.004 0.000 0.256 240 V C 2.703 178.831 176.094 0.056 0.000 1.084 240 V CA 1.462 63.800 62.300 0.064 0.000 1.103 240 V CB -0.156 31.677 31.823 0.015 0.000 0.688 240 V HN 0.457 nan 8.190 nan 0.000 0.480 241 L N -1.116 120.114 121.223 0.013 0.000 2.240 241 L HA 0.023 4.365 4.340 0.004 0.000 0.211 241 L C 1.068 177.938 176.870 0.001 0.000 1.106 241 L CA 0.089 54.913 54.840 -0.026 0.000 0.793 241 L CB -0.684 41.332 42.059 -0.072 0.000 0.927 241 L HN 0.346 nan 8.230 nan 0.000 0.446 242 H N 1.550 120.668 119.070 0.081 0.000 3.167 242 H HA -0.072 4.486 4.556 0.004 0.000 0.306 242 H C -0.520 174.835 175.328 0.044 0.000 0.965 242 H CA 0.493 56.580 56.048 0.065 0.000 1.408 242 H CB 0.309 30.120 29.762 0.082 0.000 1.406 242 H HN 0.067 nan 8.280 nan 0.000 0.576 243 D N 5.392 125.886 120.400 0.157 0.000 2.412 243 D HA 0.181 4.824 4.640 0.004 0.000 0.224 243 D C -1.647 174.678 176.300 0.043 0.000 1.093 243 D CA -1.970 52.074 54.000 0.073 0.000 0.850 243 D CB 1.238 42.061 40.800 0.037 0.000 1.046 243 D HN 0.147 nan 8.370 nan 0.000 0.507 244 P HA -0.245 nan 4.420 nan 0.000 0.217 244 P C 1.068 178.337 177.300 -0.052 0.000 1.162 244 P CA 1.211 64.275 63.100 -0.061 0.000 0.901 244 P CB 0.212 31.848 31.700 -0.107 0.000 0.793 245 E N -1.147 119.026 120.200 -0.044 0.000 2.031 245 E HA -0.166 4.187 4.350 0.004 0.000 0.193 245 E C 1.666 178.255 176.600 -0.018 0.000 0.994 245 E CA 1.920 58.297 56.400 -0.037 0.000 0.800 245 E CB -0.538 29.143 29.700 -0.032 0.000 0.752 245 E HN 0.130 nan 8.360 nan 0.000 0.447 246 T N 1.759 116.309 114.554 -0.007 0.000 2.788 246 T HA -0.162 4.191 4.350 0.004 0.000 0.268 246 T C 1.784 176.494 174.700 0.017 0.000 1.044 246 T CA 1.119 63.219 62.100 0.001 0.000 1.139 246 T CB -0.278 68.593 68.868 0.005 0.000 0.867 246 T HN 0.157 nan 8.240 nan 0.000 0.454 247 L N 1.051 122.288 121.223 0.023 0.000 2.017 247 L HA 0.010 4.353 4.340 0.004 0.000 0.208 247 L C 2.079 178.947 176.870 -0.003 0.000 1.073 247 L CA 1.684 56.537 54.840 0.022 0.000 0.745 247 L CB -0.719 41.326 42.059 -0.022 0.000 0.894 247 L HN 0.244 nan 8.230 nan 0.000 0.432 248 L N -1.016 120.195 121.223 -0.020 0.000 2.072 248 L HA -0.131 4.212 4.340 0.004 0.000 0.205 248 L C 2.770 179.640 176.870 -0.001 0.000 1.079 248 L CA 1.159 55.987 54.840 -0.020 0.000 0.752 248 L CB -0.585 41.453 42.059 -0.036 0.000 0.906 248 L HN 0.206 nan 8.230 nan 0.000 0.436 249 R N -0.555 119.948 120.500 0.005 0.000 2.096 249 R HA -0.188 4.154 4.340 0.004 0.000 0.240 249 R C 2.368 178.690 176.300 0.038 0.000 1.139 249 R CA 1.867 57.979 56.100 0.020 0.000 0.952 249 R CB -0.755 29.554 30.300 0.014 0.000 0.854 249 R HN 0.409 nan 8.270 nan 0.000 0.436 250 C N 0.144 119.466 119.300 0.037 0.000 2.446 250 C HA 0.052 4.514 4.460 0.004 0.000 0.279 250 C C 2.517 177.540 174.990 0.056 0.000 1.366 250 C CA 0.104 59.153 59.018 0.052 0.000 1.763 250 C CB -0.666 27.102 27.740 0.047 0.000 1.929 250 C HN 0.428 nan 8.230 nan 0.000 0.509 251 I N 1.497 122.091 120.570 0.040 0.000 2.202 251 I HA -0.196 3.976 4.170 0.004 0.000 0.242 251 I C 2.802 178.950 176.117 0.050 0.000 1.091 251 I CA 1.583 62.906 61.300 0.038 0.000 1.368 251 I CB -0.611 37.399 38.000 0.016 0.000 1.058 251 I HN 0.263 nan 8.210 nan 0.000 0.410 252 A N 0.674 123.519 122.820 0.043 0.000 1.865 252 A HA -0.271 4.052 4.320 0.004 0.000 0.217 252 A C 2.211 179.858 177.584 0.106 0.000 1.191 252 A CA 2.028 54.096 52.037 0.052 0.000 0.623 252 A CB -0.752 18.261 19.000 0.022 0.000 0.826 252 A HN 0.449 nan 8.150 nan 0.000 0.444 253 E N -0.755 119.512 120.200 0.111 0.000 2.085 253 E HA -0.193 4.159 4.350 0.004 0.000 0.194 253 E C 2.329 179.051 176.600 0.203 0.000 0.994 253 E CA 1.289 57.794 56.400 0.175 0.000 0.801 253 E CB -0.158 29.632 29.700 0.151 0.000 0.743 253 E HN 0.541 nan 8.360 nan 0.000 0.453 254 R N 0.023 120.603 120.500 0.133 0.000 2.153 254 R HA 0.064 4.407 4.340 0.004 0.000 0.218 254 R C 2.237 178.598 176.300 0.101 0.000 1.072 254 R CA 0.737 56.899 56.100 0.103 0.000 0.990 254 R CB -0.029 30.314 30.300 0.072 0.000 0.889 254 R HN 0.075 nan 8.270 nan 0.000 0.452 255 A N 1.095 123.985 122.820 0.116 0.000 1.897 255 A HA -0.158 4.164 4.320 0.004 0.000 0.215 255 A C 1.857 179.539 177.584 0.164 0.000 1.181 255 A CA 0.779 52.883 52.037 0.111 0.000 0.620 255 A CB -0.508 18.541 19.000 0.081 0.000 0.821 255 A HN 0.308 nan 8.150 nan 0.000 0.443 256 F N 0.502 120.478 119.950 0.043 0.000 2.069 256 F HA -0.194 4.335 4.527 0.004 0.000 0.298 256 F C 1.903 177.746 175.800 0.073 0.000 1.113 256 F CA 1.889 59.921 58.000 0.053 0.000 1.214 256 F CB -0.690 38.331 39.000 0.036 0.000 0.978 256 F HN 0.190 nan 8.300 nan 0.000 0.474 257 L N 0.346 121.515 121.223 -0.091 0.000 2.012 257 L HA -0.230 4.113 4.340 0.004 0.000 0.210 257 L C 2.867 179.655 176.870 -0.137 0.000 1.073 257 L CA 1.932 56.652 54.840 -0.200 0.000 0.748 257 L CB -0.561 41.482 42.059 -0.027 0.000 0.891 257 L HN 0.173 nan 8.230 nan 0.000 0.431 258 R N -1.561 118.919 120.500 -0.033 0.000 2.081 258 R HA -0.255 4.088 4.340 0.004 0.000 0.235 258 R C 2.290 178.581 176.300 -0.015 0.000 1.131 258 R CA 1.873 57.966 56.100 -0.011 0.000 0.960 258 R CB -0.338 29.982 30.300 0.033 0.000 0.856 258 R HN 0.483 nan 8.270 nan 0.000 0.436 259 H N -0.009 119.014 119.070 -0.077 0.000 2.495 259 H HA 0.057 4.615 4.556 0.004 0.000 0.287 259 H C 1.804 177.070 175.328 -0.102 0.000 1.033 259 H CA 1.100 57.111 56.048 -0.062 0.000 1.307 259 H CB 0.085 29.837 29.762 -0.017 0.000 1.401 259 H HN 0.158 nan 8.280 nan 0.000 0.555 260 L N -0.075 121.051 121.223 -0.161 0.000 2.156 260 L HA 0.032 4.375 4.340 0.004 0.000 0.208 260 L C 1.260 178.025 176.870 -0.175 0.000 1.095 260 L CA 0.792 55.506 54.840 -0.209 0.000 0.770 260 L CB -0.915 40.952 42.059 -0.321 0.000 0.914 260 L HN 0.612 nan 8.230 nan 0.000 0.439 265 S N 0.294 115.994 115.700 0.001 0.000 2.506 265 S HA 0.750 5.222 4.470 0.004 0.000 0.245 265 S C -0.097 174.505 174.600 0.005 0.000 1.088 265 S CA 0.829 59.030 58.200 0.001 0.000 1.099 265 S CB -0.313 62.886 63.200 -0.002 0.000 0.805 265 S HN 1.159 nan 8.310 nan 0.000 0.461 266 V N -0.145 119.777 119.914 0.012 0.000 3.147 266 V HA 0.823 4.945 4.120 0.004 0.000 0.306 266 V C -3.177 172.946 176.094 0.049 0.000 1.209 266 V CA -2.498 59.816 62.300 0.023 0.000 1.023 266 V CB 2.050 33.879 31.823 0.010 0.000 1.059 266 V HN -0.023 nan 8.190 nan 0.000 0.435 267 P HA 0.451 nan 4.420 nan 0.000 0.225 267 P C -0.842 176.622 177.300 0.273 0.000 1.813 267 P CA -0.080 63.107 63.100 0.146 0.000 1.013 267 P CB 0.294 32.098 31.700 0.174 0.000 1.961 268 V N 1.222 121.264 119.914 0.214 0.000 2.628 268 V HA 0.862 4.984 4.120 0.004 0.000 0.306 268 V C 0.122 176.402 176.094 0.310 0.000 1.045 268 V CA -0.712 61.749 62.300 0.269 0.000 0.905 268 V CB 1.970 33.856 31.823 0.105 0.000 0.997 268 V HN 0.386 nan 8.190 nan 0.000 0.436 269 A N 3.419 126.507 122.820 0.447 0.000 2.594 269 A HA 1.000 5.323 4.320 0.004 0.000 0.291 269 A C -0.983 176.763 177.584 0.269 0.000 1.105 269 A CA -0.295 51.932 52.037 0.317 0.000 0.694 269 A CB 2.208 21.360 19.000 0.254 0.000 1.291 269 A HN 1.653 nan 8.150 nan 0.000 0.410 270 V N -1.685 118.264 119.914 0.058 0.000 3.182 270 V HA 0.848 4.971 4.120 0.004 0.000 0.308 270 V C -0.819 175.064 176.094 -0.351 0.000 1.240 270 V CA -0.613 61.646 62.300 -0.068 0.000 1.063 270 V CB 1.928 33.755 31.823 0.006 0.000 1.076 270 V HN 1.351 nan 8.190 nan 0.000 0.446 271 H N 0.963 119.834 119.070 -0.332 0.000 2.966 271 H HA 0.688 5.247 4.556 0.004 0.000 0.347 271 H C -1.343 173.954 175.328 -0.051 0.000 1.048 271 H CA 0.520 56.363 56.048 -0.342 0.000 1.295 271 H CB 2.224 31.864 29.762 -0.203 0.000 1.744 271 H HN 1.188 nan 8.280 nan 0.000 0.513 272 T N 1.857 116.254 114.554 -0.262 0.000 2.907 272 T HA 0.873 5.226 4.350 0.004 0.000 0.292 272 T C -0.653 173.989 174.700 -0.097 0.000 1.043 272 T CA -0.795 61.273 62.100 -0.053 0.000 1.003 272 T CB 2.234 71.115 68.868 0.021 0.000 1.084 272 T HN 0.722 nan 8.240 nan 0.000 0.483 273 A N 2.497 125.380 122.820 0.104 0.000 2.517 273 A HA 0.716 5.038 4.320 0.004 0.000 0.297 273 A C -0.923 176.799 177.584 0.230 0.000 1.050 273 A CA -0.947 51.175 52.037 0.142 0.000 0.694 273 A CB 1.535 20.639 19.000 0.173 0.000 1.277 273 A HN 0.851 nan 8.150 nan 0.000 0.400 274 M N 2.043 121.734 119.600 0.152 0.000 2.125 274 M HA 0.492 4.975 4.480 0.004 0.000 0.321 274 M C -0.853 175.536 176.300 0.148 0.000 0.983 274 M CA -0.538 54.849 55.300 0.145 0.000 0.934 274 M CB 1.801 34.432 32.600 0.052 0.000 1.542 274 M HN 0.556 nan 8.290 nan 0.000 0.424 275 K N 2.470 123.005 120.400 0.224 0.000 2.581 275 K HA 0.274 4.596 4.320 0.004 0.000 0.249 275 K C -1.098 175.615 176.600 0.188 0.000 0.966 275 K CA -0.013 56.387 56.287 0.189 0.000 0.811 275 K CB 1.038 33.646 32.500 0.180 0.000 1.223 275 K HN 0.643 nan 8.250 nan 0.000 0.438 276 D N 3.167 123.637 120.400 0.117 0.000 2.772 276 D HA -0.184 4.458 4.640 0.004 0.000 0.233 276 D C 0.563 176.920 176.300 0.094 0.000 1.143 276 D CA 1.814 55.874 54.000 0.101 0.000 0.700 276 D CB -1.175 39.687 40.800 0.104 0.000 1.076 276 D HN 1.030 nan 8.370 nan 0.000 0.430 277 G N -0.852 108.001 108.800 0.089 0.000 2.162 277 G HA2 -0.324 3.639 3.960 0.004 0.000 0.260 277 G HA3 -0.324 3.639 3.960 0.004 0.000 0.260 277 G C 0.042 174.955 174.900 0.022 0.000 0.976 277 G CA 0.330 45.481 45.100 0.084 0.000 0.655 277 G HN 0.392 nan 8.290 nan 0.000 0.533 278 Q N -0.642 119.162 119.800 0.005 0.000 2.333 278 Q HA 0.662 5.004 4.340 0.004 0.000 0.267 278 Q C -0.611 175.281 176.000 -0.180 0.000 1.012 278 Q CA -0.897 54.810 55.803 -0.159 0.000 0.824 278 Q CB 2.243 30.816 28.738 -0.275 0.000 1.290 278 Q HN 0.410 nan 8.270 nan 0.000 0.449 279 L N 3.191 124.264 121.223 -0.251 0.000 2.282 279 L HA 0.413 4.756 4.340 0.004 0.000 0.288 279 L C -1.610 175.087 176.870 -0.288 0.000 1.033 279 L CA -0.299 54.454 54.840 -0.145 0.000 0.807 279 L CB 0.451 42.463 42.059 -0.078 0.000 1.209 279 L HN 0.389 nan 8.230 nan 0.000 0.423 280 Y N 5.669 125.976 120.300 0.013 0.000 2.331 280 Y HA 0.605 5.158 4.550 0.004 0.000 0.338 280 Y C -0.487 175.418 175.900 0.009 0.000 0.992 280 Y CA -0.680 57.430 58.100 0.017 0.000 1.121 280 Y CB 1.713 40.203 38.460 0.050 0.000 1.184 280 Y HN 0.529 nan 8.280 nan 0.000 0.469 281 L N 3.564 124.840 121.223 0.088 0.000 2.343 281 L HA 0.638 4.981 4.340 0.004 0.000 0.278 281 L C -0.661 176.176 176.870 -0.056 0.000 0.996 281 L CA -0.102 54.739 54.840 0.001 0.000 0.831 281 L CB 1.534 43.545 42.059 -0.080 0.000 1.232 281 L HN 0.579 nan 8.230 nan 0.000 0.413 282 T N 3.846 118.375 114.554 -0.043 0.000 2.794 282 T HA 0.826 5.179 4.350 0.004 0.000 0.280 282 T C -0.050 174.525 174.700 -0.208 0.000 0.987 282 T CA -0.393 61.651 62.100 -0.093 0.000 0.993 282 T CB 1.411 70.273 68.868 -0.010 0.000 0.939 282 T HN 0.826 nan 8.240 nan 0.000 0.449 283 G N 0.704 109.313 108.800 -0.318 0.000 2.563 283 G HA2 0.754 4.716 3.960 0.004 0.000 0.302 283 G HA3 0.754 4.716 3.960 0.004 0.000 0.302 283 G C -0.807 174.031 174.900 -0.104 0.000 1.301 283 G CA -0.833 44.046 45.100 -0.368 0.000 0.965 283 G HN 0.941 nan 8.290 nan 0.000 0.480 284 G N -1.361 107.466 108.800 0.045 0.000 2.690 284 G HA2 0.666 4.628 3.960 0.004 0.000 0.293 284 G HA3 0.666 4.628 3.960 0.004 0.000 0.293 284 G C -1.897 172.811 174.900 -0.320 0.000 1.399 284 G CA -0.523 44.373 45.100 -0.340 0.000 0.890 284 G HN 0.986 nan 8.290 nan 0.000 0.485 285 V N 0.823 120.334 119.914 -0.672 0.000 2.841 285 V HA 0.751 4.873 4.120 0.004 0.000 0.310 285 V C -1.170 174.616 176.094 -0.514 0.000 1.090 285 V CA -0.636 61.486 62.300 -0.296 0.000 0.930 285 V CB 2.214 33.959 31.823 -0.130 0.000 1.014 285 V HN 0.750 nan 8.190 nan 0.000 0.425 286 W N 1.713 123.013 121.300 0.001 0.000 3.033 286 W HA 0.506 5.169 4.660 0.004 0.000 0.336 286 W C 0.189 176.699 176.519 -0.016 0.000 1.173 286 W CA -0.642 56.696 57.345 -0.013 0.000 1.185 286 W CB 2.329 31.774 29.460 -0.025 0.000 1.425 286 W HN 0.639 nan 8.180 nan 0.000 0.536 287 S N 0.441 116.259 115.700 0.198 0.000 2.614 287 S HA 0.218 4.691 4.470 0.004 0.000 0.265 287 S C 1.003 175.670 174.600 0.112 0.000 1.303 287 S CA -0.524 57.745 58.200 0.114 0.000 1.000 287 S CB 1.065 64.308 63.200 0.071 0.000 0.935 287 S HN 0.482 nan 8.310 nan 0.000 0.551 288 L N 0.790 122.053 121.223 0.066 0.000 2.051 288 L HA -0.211 4.131 4.340 0.004 0.000 0.214 288 L C 2.070 178.957 176.870 0.029 0.000 1.076 288 L CA 2.144 57.009 54.840 0.043 0.000 0.758 288 L CB -0.719 41.360 42.059 0.032 0.000 0.890 288 L HN 0.898 nan 8.230 nan 0.000 0.433 289 D N -1.703 118.720 120.400 0.038 0.000 2.349 289 D HA 0.055 4.697 4.640 0.004 0.000 0.215 289 D C 1.518 177.834 176.300 0.027 0.000 1.016 289 D CA 0.754 54.772 54.000 0.029 0.000 0.870 289 D CB 0.048 40.869 40.800 0.036 0.000 0.917 289 D HN 0.270 nan 8.370 nan 0.000 0.524 290 G N 0.149 108.990 108.800 0.068 0.000 2.179 290 G HA2 -0.380 3.582 3.960 0.004 0.000 0.260 290 G HA3 -0.380 3.582 3.960 0.004 0.000 0.260 290 G C 1.296 176.288 174.900 0.154 0.000 0.977 290 G CA 0.985 46.161 45.100 0.127 0.000 0.641 290 G HN 0.640 nan 8.290 nan 0.000 0.533 291 S N -0.235 115.521 115.700 0.092 0.000 2.368 291 S HA 0.069 4.542 4.470 0.004 0.000 0.224 291 S C 0.627 175.263 174.600 0.060 0.000 1.029 291 S CA 1.247 59.486 58.200 0.065 0.000 0.988 291 S CB 0.123 63.347 63.200 0.040 0.000 0.838 291 S HN 0.440 nan 8.310 nan 0.000 0.462 292 D N 1.471 121.906 120.400 0.058 0.000 2.210 292 D HA 0.624 5.266 4.640 0.004 0.000 0.249 292 D C -0.772 175.521 176.300 -0.012 0.000 1.078 292 D CA 0.123 54.133 54.000 0.016 0.000 0.875 292 D CB 1.615 42.418 40.800 0.004 0.000 1.175 292 D HN 0.246 nan 8.370 nan 0.000 0.440 293 S N 1.294 116.929 115.700 -0.109 0.000 2.543 293 S HA 0.620 5.093 4.470 0.004 0.000 0.271 293 S C -1.420 172.988 174.600 -0.320 0.000 1.148 293 S CA -0.704 57.296 58.200 -0.333 0.000 0.914 293 S CB 0.667 63.687 63.200 -0.300 0.000 1.096 293 S HN 0.335 nan 8.310 nan 0.000 0.471 294 I N 3.598 123.903 120.570 -0.441 0.000 2.499 294 I HA 0.484 4.656 4.170 0.004 0.000 0.288 294 I C -0.808 175.084 176.117 -0.376 0.000 1.048 294 I CA -0.533 60.586 61.300 -0.301 0.000 1.062 294 I CB 2.117 40.004 38.000 -0.188 0.000 1.238 294 I HN 0.551 nan 8.210 nan 0.000 0.426 295 Q N 5.732 125.376 119.800 -0.259 0.000 2.331 295 Q HA 0.637 4.980 4.340 0.004 0.000 0.272 295 Q C -1.428 174.498 176.000 -0.124 0.000 1.062 295 Q CA -1.059 54.615 55.803 -0.214 0.000 0.806 295 Q CB 3.376 31.998 28.738 -0.194 0.000 1.312 295 Q HN 0.402 nan 8.270 nan 0.000 0.431 296 E N 1.060 121.193 120.200 -0.111 0.000 2.408 296 E HA 0.520 4.873 4.350 0.004 0.000 0.275 296 E C -1.170 175.373 176.600 -0.095 0.000 0.935 296 E CA -0.654 55.695 56.400 -0.085 0.000 0.775 296 E CB 2.532 32.191 29.700 -0.068 0.000 1.277 296 E HN 0.504 nan 8.360 nan 0.000 0.455 297 T N 1.521 116.039 114.554 -0.060 0.000 2.841 297 T HA 0.667 5.019 4.350 0.004 0.000 0.283 297 T C 0.118 174.802 174.700 -0.027 0.000 1.000 297 T CA -0.497 61.580 62.100 -0.038 0.000 0.977 297 T CB 0.944 69.817 68.868 0.007 0.000 0.979 297 T HN 0.220 nan 8.240 nan 0.000 0.446 298 M N 2.181 121.761 119.600 -0.035 0.000 2.727 298 M HA 0.555 5.038 4.480 0.004 0.000 0.300 298 M C -0.887 175.385 176.300 -0.046 0.000 1.246 298 M CA -0.897 54.380 55.300 -0.039 0.000 0.835 298 M CB 2.799 35.362 32.600 -0.061 0.000 1.755 298 M HN 0.612 nan 8.290 nan 0.000 0.473 299 Q N 0.926 120.671 119.800 -0.093 0.000 2.418 299 Q HA 0.853 5.195 4.340 0.004 0.000 0.282 299 Q C -2.449 173.441 176.000 -0.183 0.000 1.044 299 Q CA -0.748 54.929 55.803 -0.210 0.000 0.813 299 Q CB 2.923 31.501 28.738 -0.266 0.000 1.428 299 Q HN 0.873 nan 8.270 nan 0.000 0.402 300 A N 1.392 124.076 122.820 -0.226 0.000 2.589 300 A HA 0.578 4.901 4.320 0.004 0.000 0.296 300 A C -1.078 176.418 177.584 -0.147 0.000 1.062 300 A CA -0.596 51.352 52.037 -0.147 0.000 0.686 300 A CB 2.082 21.023 19.000 -0.099 0.000 1.282 300 A HN 0.591 nan 8.150 nan 0.000 0.404 301 T N 2.426 116.923 114.554 -0.095 0.000 2.738 301 T HA 0.458 4.811 4.350 0.004 0.000 0.293 301 T C -0.194 174.484 174.700 -0.036 0.000 0.913 301 T CA 0.787 62.850 62.100 -0.062 0.000 1.103 301 T CB -0.792 68.055 68.868 -0.036 0.000 0.880 301 T HN 0.362 nan 8.240 nan 0.000 0.526 302 I N 3.450 124.004 120.570 -0.028 0.000 2.468 302 I HA 0.195 4.367 4.170 0.004 0.000 0.284 302 I C -0.034 176.102 176.117 0.033 0.000 1.038 302 I CA -0.941 60.355 61.300 -0.008 0.000 1.083 302 I CB 1.476 39.453 38.000 -0.037 0.000 1.223 302 I HN 0.609 nan 8.210 nan 0.000 0.443 303 H N 5.641 124.692 119.070 -0.030 0.000 2.815 303 H HA 0.158 4.716 4.556 0.004 0.000 0.350 303 H C -0.546 174.768 175.328 -0.025 0.000 1.080 303 H CA 0.300 56.334 56.048 -0.023 0.000 1.433 303 H CB 1.349 31.099 29.762 -0.021 0.000 1.432 303 H HN 0.327 nan 8.280 nan 0.000 0.592 304 V N 7.742 127.270 119.914 -0.643 0.000 2.405 304 V HA 0.291 4.413 4.120 0.004 0.000 0.264 304 V C -2.407 173.304 176.094 -0.640 0.000 1.048 304 V CA -1.709 60.294 62.300 -0.495 0.000 0.966 304 V CB 0.312 31.949 31.823 -0.311 0.000 1.015 304 V HN 0.802 nan 8.190 nan 0.000 0.477 305 P HA 0.284 nan 4.420 nan 0.000 0.271 305 P C 0.322 177.547 177.300 -0.124 0.000 1.233 305 P CA 0.044 63.063 63.100 -0.135 0.000 0.764 305 P CB 1.439 33.085 31.700 -0.090 0.000 0.825 306 A N 3.779 126.581 122.820 -0.030 0.000 1.898 306 A HA -0.047 4.275 4.320 0.004 0.000 0.214 306 A C 0.967 178.528 177.584 -0.038 0.000 1.183 306 A CA 1.120 53.147 52.037 -0.018 0.000 0.622 306 A CB -0.317 18.716 19.000 0.055 0.000 0.824 306 A HN 0.523 nan 8.150 nan 0.000 0.444 307 Q N 0.143 119.930 119.800 -0.021 0.000 2.235 307 Q HA 0.312 4.654 4.340 0.004 0.000 0.256 307 Q C -0.790 175.178 176.000 -0.052 0.000 0.951 307 Q CA -0.517 55.287 55.803 0.002 0.000 0.890 307 Q CB 1.028 29.793 28.738 0.045 0.000 1.279 307 Q HN 0.594 nan 8.270 nan 0.000 0.444 308 H N 0.847 119.934 119.070 0.028 0.000 2.581 308 H HA 0.327 4.886 4.556 0.004 0.000 0.369 308 H C -0.351 174.993 175.328 0.027 0.000 1.351 308 H CA 0.301 56.367 56.048 0.029 0.000 1.434 308 H CB 1.095 30.880 29.762 0.038 0.000 1.558 308 H HN 0.516 nan 8.280 nan 0.000 0.608 309 E N 0.172 120.474 120.200 0.170 0.000 2.375 309 E HA 0.042 4.395 4.350 0.004 0.000 0.280 309 E C -1.521 175.132 176.600 0.088 0.000 0.972 309 E CA -0.728 55.730 56.400 0.097 0.000 0.782 309 E CB 2.195 31.929 29.700 0.057 0.000 1.229 309 E HN 0.438 nan 8.360 nan 0.000 0.439 310 D N 1.373 121.811 120.400 0.062 0.000 2.359 310 D HA 0.262 4.904 4.640 0.004 0.000 0.250 310 D C -0.396 175.929 176.300 0.042 0.000 1.264 310 D CA 0.431 54.461 54.000 0.050 0.000 0.911 310 D CB 0.465 41.287 40.800 0.037 0.000 1.056 310 D HN 0.507 nan 8.370 nan 0.000 0.499 311 G N 3.171 111.997 108.800 0.044 0.000 2.509 311 G HA2 0.506 4.468 3.960 0.004 0.000 0.328 311 G HA3 0.506 4.468 3.960 0.004 0.000 0.328 311 G C -2.393 172.523 174.900 0.028 0.000 1.194 311 G CA -1.513 43.607 45.100 0.034 0.000 0.967 311 G HN 0.351 nan 8.290 nan 0.000 0.488 312 P HA 0.351 nan 4.420 nan 0.000 0.254 312 P C 0.478 177.790 177.300 0.020 0.000 1.186 312 P CA 0.362 63.472 63.100 0.018 0.000 0.868 312 P CB -0.236 31.472 31.700 0.013 0.000 0.856 313 E N 3.173 123.385 120.200 0.020 0.000 2.437 313 E HA 0.117 4.470 4.350 0.004 0.000 0.263 313 E C 0.972 177.581 176.600 0.015 0.000 1.030 313 E CA 0.359 56.771 56.400 0.020 0.000 0.934 313 E CB -0.492 29.218 29.700 0.017 0.000 0.943 313 E HN 0.776 nan 8.360 nan 0.000 0.444 314 D N -0.563 119.846 120.400 0.015 0.000 3.028 314 D HA -0.163 4.479 4.640 0.004 0.000 0.207 314 D C -0.319 175.987 176.300 0.010 0.000 1.100 314 D CA 1.261 55.268 54.000 0.011 0.000 0.995 314 D CB -1.927 38.877 40.800 0.007 0.000 1.108 314 D HN 0.543 nan 8.370 nan 0.000 0.421 315 D N 1.151 121.558 120.400 0.013 0.000 2.399 315 D HA 0.258 4.901 4.640 0.004 0.000 0.241 315 D C -1.678 174.630 176.300 0.013 0.000 1.133 315 D CA -0.613 53.394 54.000 0.011 0.000 0.890 315 D CB 0.711 41.517 40.800 0.011 0.000 1.201 315 D HN 0.215 nan 8.370 nan 0.000 0.432 316 P HA 0.061 nan 4.420 nan 0.000 0.275 316 P C -0.264 177.047 177.300 0.018 0.000 1.228 316 P CA -0.368 62.740 63.100 0.014 0.000 0.786 316 P CB 0.463 32.170 31.700 0.012 0.000 0.927 317 Q N 1.858 121.673 119.800 0.025 0.000 2.428 317 Q HA 0.178 4.520 4.340 0.004 0.000 0.276 317 Q C -0.855 175.161 176.000 0.027 0.000 1.059 317 Q CA -0.029 55.793 55.803 0.032 0.000 0.923 317 Q CB 0.014 28.777 28.738 0.043 0.000 1.283 317 Q HN 0.379 nan 8.270 nan 0.000 0.447 318 L N 1.969 123.208 121.223 0.026 0.000 2.296 318 L HA 0.262 4.605 4.340 0.004 0.000 0.286 318 L C -0.183 176.707 176.870 0.033 0.000 1.023 318 L CA -1.310 53.545 54.840 0.024 0.000 0.812 318 L CB 1.913 43.980 42.059 0.014 0.000 1.223 318 L HN 0.688 nan 8.230 nan 0.000 0.421 319 V N 2.816 122.751 119.914 0.036 0.000 5.482 319 V HA -0.296 3.827 4.120 0.004 0.000 0.262 319 V C 1.444 177.564 176.094 0.044 0.000 0.664 319 V CA 1.181 63.505 62.300 0.041 0.000 0.609 319 V CB -2.260 29.590 31.823 0.045 0.000 0.306 319 V HN 1.304 nan 8.190 nan 0.000 0.731 320 G N -0.078 108.749 108.800 0.045 0.000 2.184 320 G HA2 -0.288 3.675 3.960 0.004 0.000 0.264 320 G HA3 -0.288 3.675 3.960 0.004 0.000 0.264 320 G C 0.001 174.941 174.900 0.068 0.000 0.975 320 G CA 0.289 45.421 45.100 0.054 0.000 0.642 320 G HN 0.903 nan 8.290 nan 0.000 0.536 321 I N 1.173 121.783 120.570 0.067 0.000 2.441 321 I HA 0.470 4.643 4.170 0.004 0.000 0.295 321 I C -0.126 176.041 176.117 0.083 0.000 0.994 321 I CA -0.631 60.722 61.300 0.089 0.000 1.144 321 I CB 2.152 40.203 38.000 0.084 0.000 1.314 321 I HN -0.028 nan 8.210 nan 0.000 0.445 322 T N 5.300 119.928 114.554 0.123 0.000 2.809 322 T HA 0.578 4.930 4.350 0.004 0.000 0.296 322 T C -0.086 174.707 174.700 0.155 0.000 1.015 322 T CA -0.467 61.700 62.100 0.111 0.000 0.954 322 T CB 1.251 70.185 68.868 0.110 0.000 0.950 322 T HN 0.687 nan 8.240 nan 0.000 0.450 323 A N 3.570 126.406 122.820 0.026 0.000 3.317 323 A HA 0.353 4.675 4.320 0.004 0.000 0.307 323 A C 1.260 178.828 177.584 -0.027 0.000 1.003 323 A CA -0.596 51.381 52.037 -0.100 0.000 0.882 323 A CB 0.139 18.856 19.000 -0.473 0.000 1.136 323 A HN 0.811 nan 8.150 nan 0.000 0.488 324 R N 0.869 121.400 120.500 0.052 0.000 2.241 324 R HA -0.117 4.225 4.340 0.004 0.000 0.224 324 R C 1.233 177.571 176.300 0.064 0.000 1.101 324 R CA 1.394 57.524 56.100 0.049 0.000 0.995 324 R CB 0.069 30.405 30.300 0.060 0.000 0.870 324 R HN 0.779 nan 8.270 nan 0.000 0.463 325 N N 0.252 119.014 118.700 0.104 0.000 2.280 325 N HA -0.004 4.738 4.740 0.004 0.000 0.192 325 N C 0.030 175.622 175.510 0.136 0.000 1.109 325 N CA 0.300 53.454 53.050 0.174 0.000 0.855 325 N CB 0.489 39.151 38.487 0.291 0.000 0.974 325 N HN 0.014 nan 8.380 nan 0.000 0.482 326 I N 1.423 121.998 120.570 0.008 0.000 2.412 326 I HA 0.415 4.587 4.170 0.004 0.000 0.296 326 I C -2.347 173.741 176.117 -0.049 0.000 0.987 326 I CA -2.671 58.582 61.300 -0.077 0.000 1.180 326 I CB 0.988 38.891 38.000 -0.160 0.000 1.340 326 I HN -0.305 nan 8.210 nan 0.000 0.455 327 P HA 0.011 nan 4.420 nan 0.000 0.261 327 P C 0.667 177.950 177.300 -0.028 0.000 1.173 327 P CA 0.151 63.238 63.100 -0.022 0.000 0.760 327 P CB 0.698 32.389 31.700 -0.015 0.000 0.783 328 R N 3.794 124.285 120.500 -0.016 0.000 2.090 328 R HA -0.064 4.278 4.340 0.004 0.000 0.228 328 R C 2.325 178.615 176.300 -0.016 0.000 1.110 328 R CA 2.111 58.201 56.100 -0.017 0.000 0.973 328 R CB -1.218 29.077 30.300 -0.008 0.000 0.869 328 R HN 0.646 nan 8.270 nan 0.000 0.440 329 G N 0.884 109.678 108.800 -0.010 0.000 2.514 329 G HA2 -0.230 3.733 3.960 0.004 0.000 0.217 329 G HA3 -0.230 3.733 3.960 0.004 0.000 0.217 329 G C -0.886 174.007 174.900 -0.012 0.000 1.198 329 G CA 0.834 45.930 45.100 -0.008 0.000 0.780 329 G HN 0.371 nan 8.290 nan 0.000 0.565 330 P HA -0.021 nan 4.420 nan 0.000 0.218 330 P C 1.903 179.185 177.300 -0.030 0.000 1.149 330 P CA 1.058 64.145 63.100 -0.022 0.000 0.817 330 P CB -0.002 31.680 31.700 -0.029 0.000 0.785 331 Q N -0.682 119.098 119.800 -0.033 0.000 2.046 331 Q HA -0.091 4.251 4.340 0.004 0.000 0.200 331 Q C 2.184 178.171 176.000 -0.021 0.000 0.975 331 Q CA 1.171 56.954 55.803 -0.033 0.000 0.836 331 Q CB -0.695 28.018 28.738 -0.041 0.000 0.896 331 Q HN 0.277 nan 8.270 nan 0.000 0.428 332 L N 0.253 121.466 121.223 -0.017 0.000 2.046 332 L HA -0.201 4.141 4.340 0.004 0.000 0.208 332 L C 2.568 179.427 176.870 -0.017 0.000 1.077 332 L CA 1.008 55.839 54.840 -0.014 0.000 0.747 332 L CB -0.701 41.351 42.059 -0.012 0.000 0.896 332 L HN 0.221 nan 8.230 nan 0.000 0.432 333 A N 0.154 122.962 122.820 -0.020 0.000 1.908 333 A HA -0.223 4.099 4.320 0.004 0.000 0.218 333 A C 2.543 180.111 177.584 -0.027 0.000 1.181 333 A CA 1.971 53.993 52.037 -0.025 0.000 0.627 333 A CB -0.760 18.225 19.000 -0.025 0.000 0.818 333 A HN 0.421 nan 8.150 nan 0.000 0.445 334 A N -0.920 121.886 122.820 -0.024 0.000 1.877 334 A HA -0.226 4.096 4.320 0.004 0.000 0.216 334 A C 2.232 179.812 177.584 -0.007 0.000 1.186 334 A CA 1.832 53.858 52.037 -0.019 0.000 0.620 334 A CB -0.633 18.358 19.000 -0.016 0.000 0.822 334 A HN 0.674 nan 8.150 nan 0.000 0.443 335 Q N -0.391 119.407 119.800 -0.005 0.000 2.084 335 Q HA -0.232 4.110 4.340 0.004 0.000 0.202 335 Q C 1.690 177.682 176.000 -0.012 0.000 0.978 335 Q CA 1.785 57.590 55.803 0.003 0.000 0.844 335 Q CB -0.207 28.533 28.738 0.004 0.000 0.898 335 Q HN 0.628 nan 8.270 nan 0.000 0.426 336 N N 0.723 119.408 118.700 -0.024 0.000 2.120 336 N HA -0.164 4.579 4.740 0.004 0.000 0.188 336 N C 1.711 177.195 175.510 -0.043 0.000 1.024 336 N CA 0.861 53.887 53.050 -0.040 0.000 0.852 336 N CB -0.412 38.054 38.487 -0.036 0.000 1.003 336 N HN 0.226 nan 8.380 nan 0.000 0.424 337 L N 0.912 122.114 121.223 -0.034 0.000 2.012 337 L HA -0.029 4.313 4.340 0.004 0.000 0.210 337 L C 2.048 178.904 176.870 -0.023 0.000 1.073 337 L CA 1.921 56.738 54.840 -0.039 0.000 0.748 337 L CB -1.186 40.846 42.059 -0.046 0.000 0.891 337 L HN 0.175 nan 8.230 nan 0.000 0.431 338 G N -0.556 108.250 108.800 0.011 0.000 2.408 338 G HA2 -0.217 3.745 3.960 0.004 0.000 0.217 338 G HA3 -0.217 3.745 3.960 0.004 0.000 0.217 338 G C 1.642 176.608 174.900 0.109 0.000 1.150 338 G CA 1.036 46.191 45.100 0.091 0.000 0.776 338 G HN 0.481 nan 8.290 nan 0.000 0.542 339 I N 1.002 121.559 120.570 -0.022 0.000 2.226 339 I HA -0.173 3.999 4.170 0.004 0.000 0.245 339 I C 3.015 179.034 176.117 -0.164 0.000 1.100 339 I CA 1.052 62.223 61.300 -0.215 0.000 1.374 339 I CB -0.290 37.527 38.000 -0.305 0.000 1.057 339 I HN 0.099 nan 8.210 nan 0.000 0.413 340 S N 0.986 116.638 115.700 -0.081 0.000 2.359 340 S HA -0.217 4.255 4.470 0.004 0.000 0.223 340 S C 1.939 176.542 174.600 0.005 0.000 1.039 340 S CA 1.533 59.706 58.200 -0.045 0.000 1.042 340 S CB -0.496 62.678 63.200 -0.042 0.000 0.915 340 S HN 0.303 nan 8.310 nan 0.000 0.439 341 L N 1.726 122.966 121.223 0.028 0.000 2.056 341 L HA 0.028 4.370 4.340 0.004 0.000 0.207 341 L C 2.363 179.377 176.870 0.240 0.000 1.078 341 L CA 1.777 56.643 54.840 0.043 0.000 0.749 341 L CB -1.046 40.925 42.059 -0.147 0.000 0.901 341 L HN 0.252 nan 8.230 nan 0.000 0.433 342 A N -0.471 122.587 122.820 0.397 0.000 1.902 342 A HA -0.228 4.094 4.320 0.004 0.000 0.217 342 A C 2.102 179.835 177.584 0.247 0.000 1.181 342 A CA 1.915 54.186 52.037 0.390 0.000 0.623 342 A CB -0.770 18.428 19.000 0.329 0.000 0.818 342 A HN 0.585 nan 8.150 nan 0.000 0.443 343 N N -0.305 118.504 118.700 0.181 0.000 2.188 343 N HA -0.124 4.618 4.740 0.004 0.000 0.184 343 N C 1.605 177.166 175.510 0.085 0.000 1.018 343 N CA 1.447 54.579 53.050 0.137 0.000 0.858 343 N CB -0.544 37.990 38.487 0.079 0.000 0.989 343 N HN 0.446 nan 8.380 nan 0.000 0.426 344 L N 0.633 121.898 121.223 0.069 0.000 2.017 344 L HA -0.046 4.296 4.340 0.004 0.000 0.208 344 L C 1.832 178.727 176.870 0.042 0.000 1.073 344 L CA 1.349 56.213 54.840 0.040 0.000 0.745 344 L CB -0.730 41.341 42.059 0.020 0.000 0.894 344 L HN -0.002 nan 8.230 nan 0.000 0.432 345 L N -0.901 120.368 121.223 0.078 0.000 2.083 345 L HA -0.180 4.162 4.340 0.004 0.000 0.209 345 L C 2.411 179.300 176.870 0.032 0.000 1.083 345 L CA 1.631 56.507 54.840 0.060 0.000 0.752 345 L CB -0.724 41.414 42.059 0.132 0.000 0.899 345 L HN 0.254 nan 8.230 nan 0.000 0.433 346 L N -1.077 120.175 121.223 0.048 0.000 2.046 346 L HA -0.206 4.136 4.340 0.004 0.000 0.208 346 L C 2.578 179.455 176.870 0.011 0.000 1.077 346 L CA 1.474 56.326 54.840 0.021 0.000 0.747 346 L CB -0.659 41.419 42.059 0.032 0.000 0.896 346 L HN 0.436 nan 8.230 nan 0.000 0.432 347 S N -0.750 114.961 115.700 0.019 0.000 2.507 347 S HA -0.133 4.339 4.470 0.004 0.000 0.235 347 S C 1.589 176.188 174.600 -0.002 0.000 0.988 347 S CA 0.700 58.905 58.200 0.009 0.000 0.944 347 S CB -0.221 62.986 63.200 0.012 0.000 0.762 347 S HN 0.404 nan 8.310 nan 0.000 0.526 348 K N 0.414 120.811 120.400 -0.006 0.000 2.397 348 K HA 0.327 4.649 4.320 0.004 0.000 0.202 348 K C 0.942 177.527 176.600 -0.025 0.000 1.022 348 K CA 0.336 56.612 56.287 -0.018 0.000 1.141 348 K CB 0.388 32.872 32.500 -0.026 0.000 0.857 348 K HN 0.508 nan 8.250 nan 0.000 0.514 349 G N 0.854 109.641 108.800 -0.021 0.000 2.163 349 G HA2 -0.287 3.675 3.960 0.004 0.000 0.213 349 G HA3 -0.287 3.675 3.960 0.004 0.000 0.213 349 G C 0.904 175.785 174.900 -0.031 0.000 0.991 349 G CA 0.121 45.207 45.100 -0.025 0.000 0.653 349 G HN 0.307 nan 8.290 nan 0.000 0.518 350 A N 0.302 123.103 122.820 -0.032 0.000 1.978 350 A HA -0.006 4.317 4.320 0.004 0.000 0.220 350 A C 2.102 179.663 177.584 -0.039 0.000 1.170 350 A CA 2.526 54.539 52.037 -0.040 0.000 0.636 350 A CB -0.382 18.598 19.000 -0.034 0.000 0.810 350 A HN 0.644 nan 8.150 nan 0.000 0.448 351 K N 0.351 120.730 120.400 -0.036 0.000 2.057 351 K HA -0.247 4.076 4.320 0.004 0.000 0.207 351 K C 1.732 178.314 176.600 -0.030 0.000 1.049 351 K CA 1.925 58.189 56.287 -0.039 0.000 0.931 351 K CB -0.302 32.174 32.500 -0.040 0.000 0.714 351 K HN 0.716 nan 8.250 nan 0.000 0.440 352 N N 0.654 119.339 118.700 -0.024 0.000 2.244 352 N HA -0.138 4.604 4.740 0.004 0.000 0.183 352 N C 1.696 177.198 175.510 -0.014 0.000 1.016 352 N CA 1.277 54.316 53.050 -0.018 0.000 0.866 352 N CB -0.434 38.044 38.487 -0.015 0.000 0.980 352 N HN 0.243 nan 8.380 nan 0.000 0.430 353 I N 0.339 120.899 120.570 -0.017 0.000 2.208 353 I HA -0.220 3.952 4.170 0.004 0.000 0.245 353 I C 1.985 178.102 176.117 -0.001 0.000 1.097 353 I CA 1.120 62.415 61.300 -0.009 0.000 1.363 353 I CB -0.250 37.738 38.000 -0.020 0.000 1.051 353 I HN 0.173 nan 8.210 nan 0.000 0.413 354 L N 0.025 121.241 121.223 -0.012 0.000 2.179 354 L HA -0.156 4.186 4.340 0.004 0.000 0.208 354 L C 1.989 178.853 176.870 -0.010 0.000 1.096 354 L CA 0.928 55.762 54.840 -0.011 0.000 0.779 354 L CB -0.585 41.456 42.059 -0.030 0.000 0.922 354 L HN 0.203 nan 8.230 nan 0.000 0.443 355 D N 0.375 120.767 120.400 -0.014 0.000 2.178 355 D HA -0.143 4.500 4.640 0.004 0.000 0.201 355 D C 2.085 178.382 176.300 -0.004 0.000 0.980 355 D CA 1.586 55.580 54.000 -0.012 0.000 0.842 355 D CB 0.025 40.816 40.800 -0.014 0.000 0.948 355 D HN 0.339 nan 8.370 nan 0.000 0.472 356 V N -0.028 119.886 119.914 0.001 0.000 3.235 356 V HA 0.394 4.517 4.120 0.004 0.000 0.259 356 V C 1.554 177.656 176.094 0.012 0.000 1.133 356 V CA 1.394 63.698 62.300 0.006 0.000 1.128 356 V CB -0.306 31.522 31.823 0.008 0.000 0.757 356 V HN 0.115 nan 8.190 nan 0.000 0.469 357 A N 0.629 123.457 122.820 0.015 0.000 3.213 357 A HA 0.576 4.899 4.320 0.004 0.000 0.308 357 A C 0.820 178.414 177.584 0.017 0.000 1.177 357 A CA -0.504 51.547 52.037 0.023 0.000 1.010 357 A CB -0.276 18.749 19.000 0.041 0.000 1.092 357 A HN 0.554 nan 8.150 nan 0.000 0.583 358 R N -0.646 119.860 120.500 0.010 0.000 2.517 358 R HA 0.755 5.097 4.340 0.004 0.000 0.250 358 R C 0.333 176.638 176.300 0.007 0.000 1.213 358 R CA 0.439 56.542 56.100 0.006 0.000 1.146 358 R CB 0.297 30.597 30.300 0.001 0.000 1.279 358 R HN 0.586 nan 8.270 nan 0.000 0.597 359 Q N 0.000 119.803 119.800 0.004 0.000 2.315 359 Q HA 0.000 4.342 4.340 0.004 0.000 0.214 359 Q CA 0.000 55.806 55.803 0.005 0.000 1.022 359 Q CB 0.000 28.741 28.738 0.005 0.000 1.108 359 Q HN 0.000 nan 8.270 nan 0.000 0.481