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 2q0h_1_A DATA FIRST_RESID 0 DATA SEQUENCE QMIDVHQLKK SFGSLEVLKG INVHIREGEV VVVIGPSGSG KSTFLRCLNL DATA SEQUENCE LEDFDEGEII IDGINLKAKD TNLNKVREEV GMVFQRFNLF PHMTVLNNIT DATA SEQUENCE LAPMKVRKWP REKAEAKAME LLDKVGLKDK AHAYPDSLSG GQAQRVAIAR DATA SEQUENCE ALAMEPKIML FDEPTSALDP EMVGEVLSVM KQLANEGMTM VVVTHEMGFA DATA SEQUENCE REVGDRVLFM DGGYIIEEGK PEDLFDRPQH ERTKAFLSKV F 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 0 Q HA 0.000 nan 4.340 nan 0.000 0.214 0 Q C 0.000 176.024 176.000 0.040 0.000 1.003 0 Q CA 0.000 55.829 55.803 0.044 0.000 1.022 0 Q CB 0.000 28.755 28.738 0.029 0.000 1.108 1 M N 0.400 120.024 119.600 0.040 0.000 2.156 1 M HA 0.197 4.644 4.480 -0.054 0.000 0.264 1 M C 0.236 176.553 176.300 0.028 0.000 1.067 1 M CA 1.750 57.069 55.300 0.031 0.000 1.131 1 M CB 0.555 33.173 32.600 0.030 0.000 1.368 1 M HN 0.103 nan 8.290 nan 0.000 0.416 2 I N 0.332 120.924 120.570 0.037 0.000 2.500 2 I HA 0.267 4.404 4.170 -0.054 0.000 0.286 2 I C -1.264 174.875 176.117 0.036 0.000 1.063 2 I CA -0.711 60.604 61.300 0.025 0.000 1.062 2 I CB 1.740 39.751 38.000 0.018 0.000 1.223 2 I HN -0.049 nan 8.210 nan 0.000 0.435 3 D N 6.468 126.883 120.400 0.026 0.000 2.696 3 D HA 0.517 5.124 4.640 -0.054 0.000 0.251 3 D C -1.443 174.836 176.300 -0.034 0.000 1.188 3 D CA -0.193 53.826 54.000 0.031 0.000 0.876 3 D CB 2.674 43.545 40.800 0.118 0.000 1.334 3 D HN 0.122 nan 8.370 nan 0.000 0.540 4 V N 3.636 123.456 119.914 -0.156 0.000 2.588 4 V HA 0.350 4.438 4.120 -0.054 0.000 0.304 4 V C -0.744 175.293 176.094 -0.094 0.000 1.042 4 V CA -0.738 61.491 62.300 -0.119 0.000 0.877 4 V CB 1.962 33.744 31.823 -0.068 0.000 0.996 4 V HN 0.572 nan 8.190 nan 0.000 0.425 5 H N 3.741 122.747 119.070 -0.107 0.000 2.589 5 H HA 0.389 4.912 4.556 -0.055 0.000 0.351 5 H C 0.234 175.530 175.328 -0.053 0.000 1.074 5 H CA -0.689 55.333 56.048 -0.043 0.000 1.203 5 H CB 1.494 31.281 29.762 0.040 0.000 1.558 5 H HN 0.780 nan 8.280 nan 0.000 0.522 6 Q N 2.540 122.080 119.800 -0.434 0.000 2.388 6 Q HA -0.253 4.054 4.340 -0.054 0.000 0.346 6 Q C -0.839 175.040 176.000 -0.201 0.000 1.319 6 Q CA 0.311 55.904 55.803 -0.351 0.000 1.023 6 Q CB -1.587 26.870 28.738 -0.468 0.000 1.247 6 Q HN 0.360 nan 8.270 nan 0.000 0.411 7 L N 1.102 122.212 121.223 -0.188 0.000 2.455 7 L HA 0.240 4.548 4.340 -0.054 0.000 0.272 7 L C -0.269 176.520 176.870 -0.136 0.000 1.174 7 L CA 0.881 55.606 54.840 -0.191 0.000 0.869 7 L CB 0.658 42.580 42.059 -0.227 0.000 1.130 7 L HN 0.270 nan 8.230 nan 0.000 0.474 8 K N 4.001 124.356 120.400 -0.075 0.000 2.469 8 K HA 0.642 4.930 4.320 -0.054 0.000 0.254 8 K C -1.399 175.180 176.600 -0.035 0.000 0.939 8 K CA -1.159 55.084 56.287 -0.073 0.000 0.812 8 K CB 2.417 34.881 32.500 -0.061 0.000 1.301 8 K HN 0.381 nan 8.250 nan 0.000 0.433 9 K N 0.604 120.943 120.400 -0.102 0.000 2.543 9 K HA 0.436 4.724 4.320 -0.054 0.000 0.255 9 K C -1.775 174.666 176.600 -0.264 0.000 0.934 9 K CA -0.332 55.857 56.287 -0.163 0.000 0.810 9 K CB 2.077 34.476 32.500 -0.168 0.000 1.315 9 K HN 0.520 nan 8.250 nan 0.000 0.433 10 S N 2.666 118.170 115.700 -0.327 0.000 2.549 10 S HA 0.610 5.047 4.470 -0.054 0.000 0.280 10 S C -1.479 172.888 174.600 -0.389 0.000 1.109 10 S CA -0.599 57.429 58.200 -0.286 0.000 0.905 10 S CB 0.573 63.698 63.200 -0.125 0.000 1.081 10 S HN 0.416 nan 8.310 nan 0.000 0.477 11 F N 2.661 122.608 119.950 -0.005 0.000 2.310 11 F HA 0.584 5.077 4.527 -0.057 0.000 0.365 11 F C 1.191 176.988 175.800 -0.005 0.000 1.080 11 F CA 0.302 58.300 58.000 -0.003 0.000 1.187 11 F CB 0.473 39.472 39.000 -0.002 0.000 1.465 11 F HN 0.967 nan 8.300 nan 0.000 0.496 12 G N 1.367 110.238 108.800 0.119 0.000 2.650 12 G HA2 -0.265 3.662 3.960 -0.054 0.000 0.264 12 G HA3 -0.265 3.662 3.960 -0.054 0.000 0.264 12 G C 0.720 175.643 174.900 0.038 0.000 1.263 12 G CA 0.059 45.202 45.100 0.072 0.000 0.960 12 G HN 0.348 nan 8.290 nan 0.000 0.548 13 S N 0.397 116.119 115.700 0.038 0.000 2.601 13 S HA 0.536 4.974 4.470 -0.054 0.000 0.244 13 S C 0.195 174.808 174.600 0.022 0.000 1.001 13 S CA -0.125 58.088 58.200 0.020 0.000 0.984 13 S CB -0.060 63.150 63.200 0.017 0.000 0.842 13 S HN 0.470 nan 8.310 nan 0.000 0.474 14 L N 2.360 123.608 121.223 0.041 0.000 2.295 14 L HA 0.391 4.699 4.340 -0.054 0.000 0.281 14 L C 0.040 176.922 176.870 0.019 0.000 1.018 14 L CA -0.268 54.598 54.840 0.044 0.000 0.841 14 L CB 1.268 43.378 42.059 0.084 0.000 1.218 14 L HN 0.131 nan 8.230 nan 0.000 0.424 15 E N 2.800 122.987 120.200 -0.023 0.000 2.029 15 E HA 0.071 4.388 4.350 -0.054 0.000 0.276 15 E C 0.527 177.073 176.600 -0.089 0.000 1.163 15 E CA -0.281 56.075 56.400 -0.074 0.000 0.909 15 E CB 1.038 30.686 29.700 -0.087 0.000 1.046 15 E HN 0.497 nan 8.360 nan 0.000 0.406 16 V N 5.205 125.067 119.914 -0.086 0.000 2.407 16 V HA -0.068 4.019 4.120 -0.054 0.000 0.245 16 V C 0.841 176.854 176.094 -0.135 0.000 1.041 16 V CA 0.959 63.226 62.300 -0.054 0.000 1.040 16 V CB -0.067 31.784 31.823 0.046 0.000 0.671 16 V HN 0.599 nan 8.190 nan 0.000 0.455 17 L N 0.444 121.565 121.223 -0.171 0.000 2.325 17 L HA 0.419 4.727 4.340 -0.054 0.000 0.281 17 L C 0.204 176.911 176.870 -0.271 0.000 1.004 17 L CA -0.184 54.526 54.840 -0.216 0.000 0.823 17 L CB 1.644 43.617 42.059 -0.142 0.000 1.236 17 L HN 0.028 nan 8.230 nan 0.000 0.415 18 K N 2.363 122.501 120.400 -0.438 0.000 2.681 18 K HA 0.396 4.684 4.320 -0.054 0.000 0.211 18 K C 0.214 176.671 176.600 -0.238 0.000 1.075 18 K CA -0.188 55.834 56.287 -0.441 0.000 1.141 18 K CB 0.923 32.905 32.500 -0.863 0.000 0.896 18 K HN 0.837 nan 8.250 nan 0.000 0.470 19 G N 1.845 110.541 108.800 -0.173 0.000 2.740 19 G HA2 -0.097 3.830 3.960 -0.054 0.000 0.267 19 G HA3 -0.097 3.830 3.960 -0.054 0.000 0.267 19 G C -0.726 174.115 174.900 -0.098 0.000 0.971 19 G CA -0.981 44.062 45.100 -0.095 0.000 1.288 19 G HN 0.082 nan 8.290 nan 0.000 0.615 20 I N 1.504 121.974 120.570 -0.167 0.000 2.353 20 I HA 0.420 4.557 4.170 -0.054 0.000 0.293 20 I C -0.110 175.892 176.117 -0.192 0.000 0.992 20 I CA -0.970 60.201 61.300 -0.214 0.000 1.268 20 I CB 1.468 39.261 38.000 -0.345 0.000 1.387 20 I HN 0.300 nan 8.210 nan 0.000 0.478 21 N N 5.561 124.161 118.700 -0.167 0.000 2.354 21 N HA 0.600 5.308 4.740 -0.054 0.000 0.287 21 N C -1.082 174.299 175.510 -0.215 0.000 1.016 21 N CA -0.287 52.685 53.050 -0.130 0.000 0.871 21 N CB 3.065 41.567 38.487 0.025 0.000 1.299 21 N HN 0.240 nan 8.380 nan 0.000 0.482 22 V N 2.413 122.088 119.914 -0.398 0.000 2.817 22 V HA 0.279 4.366 4.120 -0.054 0.000 0.303 22 V C -1.540 174.204 176.094 -0.583 0.000 1.151 22 V CA -0.652 61.452 62.300 -0.327 0.000 0.929 22 V CB 2.064 33.804 31.823 -0.137 0.000 1.030 22 V HN 0.717 nan 8.190 nan 0.000 0.427 23 H N 4.542 123.634 119.070 0.037 0.000 3.078 23 H HA 0.650 5.174 4.556 -0.053 0.000 0.319 23 H C -0.771 174.577 175.328 0.034 0.000 0.995 23 H CA -0.314 55.755 56.048 0.034 0.000 1.417 23 H CB 1.378 31.152 29.762 0.019 0.000 1.598 23 H HN 0.489 nan 8.280 nan 0.000 0.515 24 I N 3.677 124.310 120.570 0.106 0.000 2.362 24 I HA 0.367 4.505 4.170 -0.054 0.000 0.289 24 I C 0.125 176.282 176.117 0.068 0.000 0.994 24 I CA -0.858 60.490 61.300 0.080 0.000 1.158 24 I CB 1.409 39.450 38.000 0.069 0.000 1.315 24 I HN 0.533 nan 8.210 nan 0.000 0.451 25 R N 4.642 125.176 120.500 0.057 0.000 2.573 25 R HA 0.404 4.712 4.340 -0.054 0.000 0.272 25 R C -0.118 176.203 176.300 0.035 0.000 1.009 25 R CA -0.719 55.407 56.100 0.043 0.000 1.059 25 R CB 1.202 31.523 30.300 0.035 0.000 1.112 25 R HN 0.574 nan 8.270 nan 0.000 0.517 26 E N 0.664 120.882 120.200 0.030 0.000 2.568 26 E HA -0.019 4.298 4.350 -0.054 0.000 0.262 26 E C 0.508 177.123 176.600 0.026 0.000 0.961 26 E CA 1.639 58.056 56.400 0.028 0.000 0.945 26 E CB 0.056 29.770 29.700 0.024 0.000 0.924 26 E HN 0.856 nan 8.360 nan 0.000 0.467 27 G N 3.411 112.228 108.800 0.029 0.000 2.225 27 G HA2 -0.360 3.567 3.960 -0.054 0.000 0.254 27 G HA3 -0.360 3.567 3.960 -0.054 0.000 0.254 27 G C 0.209 175.123 174.900 0.024 0.000 0.988 27 G CA 0.371 45.486 45.100 0.025 0.000 0.625 27 G HN 0.667 nan 8.290 nan 0.000 0.527 28 E N 0.240 120.457 120.200 0.028 0.000 2.354 28 E HA 0.488 4.806 4.350 -0.054 0.000 0.269 28 E C -0.203 176.419 176.600 0.036 0.000 1.036 28 E CA -0.434 55.981 56.400 0.026 0.000 0.876 28 E CB 0.996 30.715 29.700 0.031 0.000 1.009 28 E HN 0.171 nan 8.360 nan 0.000 0.416 29 V N 5.395 125.323 119.914 0.024 0.000 2.326 29 V HA 0.228 4.315 4.120 -0.054 0.000 0.281 29 V C -0.570 175.549 176.094 0.041 0.000 1.015 29 V CA -0.753 61.571 62.300 0.039 0.000 0.823 29 V CB 1.391 33.211 31.823 -0.005 0.000 1.009 29 V HN 0.463 nan 8.190 nan 0.000 0.436 30 V N 6.045 126.005 119.914 0.077 0.000 2.370 30 V HA 0.443 4.530 4.120 -0.054 0.000 0.283 30 V C 0.020 176.182 176.094 0.113 0.000 1.023 30 V CA -0.588 61.758 62.300 0.078 0.000 0.857 30 V CB 1.867 33.740 31.823 0.084 0.000 0.985 30 V HN 0.573 nan 8.190 nan 0.000 0.443 31 V N 5.864 125.840 119.914 0.104 0.000 2.481 31 V HA 0.464 4.552 4.120 -0.054 0.000 0.286 31 V C -0.065 176.101 176.094 0.119 0.000 1.042 31 V CA -0.465 61.922 62.300 0.145 0.000 0.928 31 V CB 1.915 33.848 31.823 0.183 0.000 0.986 31 V HN 0.612 nan 8.190 nan 0.000 0.462 32 V N 6.480 126.467 119.914 0.121 0.000 2.448 32 V HA 0.576 4.663 4.120 -0.054 0.000 0.295 32 V C -0.116 176.040 176.094 0.104 0.000 1.025 32 V CA -0.404 61.959 62.300 0.104 0.000 0.859 32 V CB 1.483 33.367 31.823 0.101 0.000 0.988 32 V HN 0.810 nan 8.190 nan 0.000 0.431 33 I N 1.625 122.309 120.570 0.189 0.000 3.067 33 I HA 1.123 5.260 4.170 -0.054 0.000 0.312 33 I C 0.126 176.410 176.117 0.278 0.000 1.073 33 I CA -0.772 60.724 61.300 0.326 0.000 1.016 33 I CB 2.537 40.938 38.000 0.669 0.000 1.227 33 I HN 0.832 nan 8.210 nan 0.000 0.456 34 G N 1.944 110.912 108.800 0.281 0.000 2.321 34 G HA2 0.224 4.151 3.960 -0.054 0.000 0.339 34 G HA3 0.224 4.151 3.960 -0.054 0.000 0.339 34 G C -3.402 171.361 174.900 -0.228 0.000 1.518 34 G CA -0.829 43.994 45.100 -0.462 0.000 0.994 34 G HN 0.611 nan 8.290 nan 0.000 0.668 35 P HA 0.334 nan 4.420 nan 0.000 0.273 35 P C 0.761 178.104 177.300 0.072 0.000 1.250 35 P CA 0.174 63.328 63.100 0.090 0.000 0.793 35 P CB 0.798 32.571 31.700 0.122 0.000 1.011 36 S N -1.058 114.703 115.700 0.102 0.000 2.572 36 S HA 0.377 4.815 4.470 -0.054 0.000 0.279 36 S C 1.281 175.908 174.600 0.045 0.000 1.341 36 S CA 0.391 58.639 58.200 0.079 0.000 1.043 36 S CB -0.500 62.744 63.200 0.072 0.000 0.887 36 S HN 1.006 nan 8.310 nan 0.000 0.516 37 G N 1.607 110.430 108.800 0.039 0.000 2.176 37 G HA2 -0.275 3.652 3.960 -0.054 0.000 0.253 37 G HA3 -0.275 3.652 3.960 -0.054 0.000 0.253 37 G C 0.787 175.689 174.900 0.002 0.000 0.979 37 G CA 0.264 45.379 45.100 0.026 0.000 0.641 37 G HN 0.921 nan 8.290 nan 0.000 0.530 38 S N -0.009 115.679 115.700 -0.021 0.000 2.603 38 S HA 0.382 4.819 4.470 -0.054 0.000 0.220 38 S C 2.047 176.605 174.600 -0.069 0.000 0.967 38 S CA 1.353 59.504 58.200 -0.081 0.000 0.920 38 S CB -0.006 63.104 63.200 -0.149 0.000 0.773 38 S HN 2.204 nan 8.310 nan 0.000 0.529 39 G N 1.763 110.564 108.800 0.002 0.000 2.132 39 G HA2 -0.273 3.654 3.960 -0.054 0.000 0.234 39 G HA3 -0.273 3.654 3.960 -0.054 0.000 0.234 39 G C 0.750 175.698 174.900 0.079 0.000 0.989 39 G CA 0.515 45.640 45.100 0.042 0.000 0.676 39 G HN 0.461 nan 8.290 nan 0.000 0.522 40 K N 0.293 120.736 120.400 0.071 0.000 2.002 40 K HA -0.023 4.264 4.320 -0.054 0.000 0.209 40 K C 2.669 179.368 176.600 0.165 0.000 1.048 40 K CA 1.663 58.021 56.287 0.118 0.000 0.930 40 K CB -0.315 32.239 32.500 0.089 0.000 0.714 40 K HN 0.304 nan 8.250 nan 0.000 0.438 41 S N 0.565 116.342 115.700 0.129 0.000 2.368 41 S HA -0.124 4.313 4.470 -0.054 0.000 0.225 41 S C 2.065 176.745 174.600 0.132 0.000 1.030 41 S CA 1.663 59.936 58.200 0.121 0.000 0.999 41 S CB -0.359 62.912 63.200 0.119 0.000 0.844 41 S HN 0.337 nan 8.310 nan 0.000 0.459 42 T N 1.924 116.577 114.554 0.164 0.000 2.720 42 T HA -0.100 4.218 4.350 -0.054 0.000 0.268 42 T C 1.416 176.212 174.700 0.160 0.000 1.037 42 T CA 1.291 63.503 62.100 0.187 0.000 1.144 42 T CB -0.436 68.565 68.868 0.222 0.000 0.864 42 T HN 0.412 nan 8.240 nan 0.000 0.444 43 F N 1.887 121.842 119.950 0.008 0.000 2.069 43 F HA -0.042 4.454 4.527 -0.051 0.000 0.298 43 F C 1.938 177.727 175.800 -0.019 0.000 1.113 43 F CA 1.082 59.063 58.000 -0.032 0.000 1.214 43 F CB -0.735 38.233 39.000 -0.053 0.000 0.978 43 F HN 0.068 nan 8.300 nan 0.000 0.474 44 L N -0.082 121.028 121.223 -0.187 0.000 2.046 44 L HA -0.214 4.094 4.340 -0.054 0.000 0.208 44 L C 2.689 179.445 176.870 -0.191 0.000 1.077 44 L CA 1.476 56.141 54.840 -0.292 0.000 0.747 44 L CB -0.709 41.273 42.059 -0.128 0.000 0.896 44 L HN 0.084 nan 8.230 nan 0.000 0.432 45 R N -0.974 119.497 120.500 -0.049 0.000 2.152 45 R HA -0.144 4.163 4.340 -0.054 0.000 0.232 45 R C 2.329 178.631 176.300 0.003 0.000 1.117 45 R CA 1.351 57.464 56.100 0.022 0.000 0.981 45 R CB -0.450 29.912 30.300 0.104 0.000 0.870 45 R HN 0.443 nan 8.270 nan 0.000 0.451 46 C N 0.243 119.521 119.300 -0.036 0.000 2.475 46 C HA 0.035 4.462 4.460 -0.054 0.000 0.279 46 C C 2.438 177.390 174.990 -0.063 0.000 1.322 46 C CA 0.299 59.321 59.018 0.007 0.000 1.734 46 C CB -0.641 27.109 27.740 0.015 0.000 2.005 46 C HN 0.434 nan 8.230 nan 0.000 0.495 47 L N 0.855 121.940 121.223 -0.230 0.000 2.275 47 L HA -0.090 4.218 4.340 -0.054 0.000 0.215 47 L C 2.077 178.872 176.870 -0.124 0.000 1.119 47 L CA 1.229 55.931 54.840 -0.230 0.000 0.790 47 L CB -0.669 41.156 42.059 -0.390 0.000 0.919 47 L HN 0.536 nan 8.230 nan 0.000 0.443 48 N N 0.322 118.964 118.700 -0.096 0.000 2.270 48 N HA 0.081 4.789 4.740 -0.054 0.000 0.198 48 N C 0.612 176.121 175.510 -0.002 0.000 1.117 48 N CA -0.100 52.919 53.050 -0.052 0.000 0.845 48 N CB 0.520 38.975 38.487 -0.052 0.000 0.980 48 N HN 0.172 nan 8.380 nan 0.000 0.486 49 L N 0.277 121.510 121.223 0.017 0.000 4.232 49 L HA -0.256 4.051 4.340 -0.054 0.000 0.415 49 L C 0.637 177.533 176.870 0.043 0.000 1.168 49 L CA 0.074 54.937 54.840 0.039 0.000 0.966 49 L CB -1.524 40.551 42.059 0.027 0.000 2.052 49 L HN 0.321 nan 8.230 nan 0.000 0.887 50 L N -1.019 120.237 121.223 0.055 0.000 2.529 50 L HA 0.169 4.476 4.340 -0.054 0.000 0.223 50 L C 0.952 177.868 176.870 0.076 0.000 1.113 50 L CA 0.422 55.303 54.840 0.068 0.000 0.861 50 L CB 0.205 42.323 42.059 0.099 0.000 1.012 50 L HN 0.275 nan 8.230 nan 0.000 0.461 51 E N -0.665 119.586 120.200 0.084 0.000 2.383 51 E HA 0.312 4.629 4.350 -0.054 0.000 0.275 51 E C -1.577 175.079 176.600 0.092 0.000 0.918 51 E CA -0.628 55.834 56.400 0.103 0.000 0.764 51 E CB 1.980 31.765 29.700 0.143 0.000 1.252 51 E HN -0.130 nan 8.360 nan 0.000 0.449 52 D N 0.954 121.388 120.400 0.056 0.000 2.272 52 D HA 0.454 5.061 4.640 -0.054 0.000 0.247 52 D C -1.057 175.266 176.300 0.038 0.000 0.990 52 D CA -0.440 53.554 54.000 -0.010 0.000 0.931 52 D CB 0.639 41.380 40.800 -0.099 0.000 1.195 52 D HN 0.327 nan 8.370 nan 0.000 0.477 53 F N -0.292 119.627 119.950 -0.052 0.000 2.556 53 F HA 0.527 5.020 4.527 -0.056 0.000 0.327 53 F C 0.718 176.476 175.800 -0.070 0.000 1.059 53 F CA -0.770 57.186 58.000 -0.073 0.000 0.953 53 F CB 0.988 39.959 39.000 -0.048 0.000 1.227 53 F HN 0.060 nan 8.300 nan 0.000 0.478 54 D N 0.163 120.638 120.400 0.126 0.000 2.197 54 D HA 0.076 4.683 4.640 -0.054 0.000 0.212 54 D C -0.047 176.309 176.300 0.093 0.000 0.963 54 D CA 1.088 55.106 54.000 0.030 0.000 0.864 54 D CB 0.199 40.988 40.800 -0.018 0.000 1.009 54 D HN 0.698 nan 8.370 nan 0.000 0.479 55 E N -0.920 119.385 120.200 0.175 0.000 2.423 55 E HA 0.508 4.825 4.350 -0.054 0.000 0.269 55 E C 0.110 176.821 176.600 0.185 0.000 0.948 55 E CA -0.672 55.814 56.400 0.144 0.000 0.802 55 E CB 2.708 32.434 29.700 0.045 0.000 1.339 55 E HN 0.100 nan 8.360 nan 0.000 0.445 56 G N 1.023 109.889 108.800 0.110 0.000 2.645 56 G HA2 -0.182 3.745 3.960 -0.054 0.000 0.239 56 G HA3 -0.182 3.745 3.960 -0.054 0.000 0.239 56 G C -0.625 174.367 174.900 0.153 0.000 1.331 56 G CA 0.228 45.358 45.100 0.050 0.000 0.890 56 G HN 0.600 nan 8.290 nan 0.000 0.572 57 E N -1.046 119.167 120.200 0.022 0.000 2.423 57 E HA 0.636 4.953 4.350 -0.054 0.000 0.280 57 E C -1.476 175.055 176.600 -0.115 0.000 1.030 57 E CA -0.839 55.601 56.400 0.067 0.000 0.812 57 E CB 1.654 31.463 29.700 0.182 0.000 1.313 57 E HN 0.886 nan 8.360 nan 0.000 0.456 58 I N 2.294 122.833 120.570 -0.052 0.000 2.545 58 I HA 0.461 4.598 4.170 -0.054 0.000 0.292 58 I C -0.532 175.606 176.117 0.037 0.000 1.040 58 I CA -0.947 60.311 61.300 -0.069 0.000 1.068 58 I CB 1.912 39.817 38.000 -0.158 0.000 1.251 58 I HN 0.410 nan 8.210 nan 0.000 0.424 59 I N 6.602 127.185 120.570 0.021 0.000 2.476 59 I HA 0.320 4.458 4.170 -0.054 0.000 0.281 59 I C -0.755 175.375 176.117 0.022 0.000 1.040 59 I CA -0.368 60.954 61.300 0.036 0.000 1.094 59 I CB 1.523 39.550 38.000 0.044 0.000 1.219 59 I HN 0.273 nan 8.210 nan 0.000 0.450 60 I N 5.726 126.307 120.570 0.018 0.000 2.291 60 I HA 0.160 4.298 4.170 -0.054 0.000 0.290 60 I C 0.512 176.637 176.117 0.013 0.000 1.050 60 I CA 0.032 61.336 61.300 0.007 0.000 1.245 60 I CB 0.200 38.197 38.000 -0.004 0.000 1.405 60 I HN 0.690 nan 8.210 nan 0.000 0.478 61 D N 5.638 126.048 120.400 0.016 0.000 2.689 61 D HA -0.192 4.416 4.640 -0.054 0.000 0.237 61 D C 1.168 177.479 176.300 0.019 0.000 1.148 61 D CA 1.533 55.543 54.000 0.018 0.000 0.656 61 D CB -0.629 40.179 40.800 0.013 0.000 1.050 61 D HN 1.074 nan 8.370 nan 0.000 0.426 62 G N -0.905 107.909 108.800 0.023 0.000 2.729 62 G HA2 -0.323 3.604 3.960 -0.054 0.000 0.216 62 G HA3 -0.323 3.604 3.960 -0.054 0.000 0.216 62 G C 0.592 175.508 174.900 0.026 0.000 1.252 62 G CA -0.119 44.995 45.100 0.024 0.000 0.751 62 G HN 0.636 nan 8.290 nan 0.000 0.527 63 I N 2.796 123.380 120.570 0.024 0.000 2.742 63 I HA 0.058 4.195 4.170 -0.054 0.000 0.287 63 I C 0.505 176.645 176.117 0.037 0.000 1.186 63 I CA -0.104 61.213 61.300 0.027 0.000 1.417 63 I CB 0.389 38.402 38.000 0.022 0.000 1.377 63 I HN 0.318 nan 8.210 nan 0.000 0.556 64 N N 7.215 125.941 118.700 0.044 0.000 2.422 64 N HA 0.142 4.850 4.740 -0.054 0.000 0.264 64 N C 0.823 176.378 175.510 0.075 0.000 1.063 64 N CA -0.214 52.874 53.050 0.064 0.000 0.959 64 N CB 1.353 39.877 38.487 0.062 0.000 1.087 64 N HN 0.586 nan 8.380 nan 0.000 0.483 65 L N 3.078 124.370 121.223 0.115 0.000 2.131 65 L HA -0.111 4.196 4.340 -0.054 0.000 0.210 65 L C 1.608 178.526 176.870 0.079 0.000 1.092 65 L CA 1.162 56.077 54.840 0.126 0.000 0.759 65 L CB -0.122 42.075 42.059 0.230 0.000 0.903 65 L HN 0.496 nan 8.230 nan 0.000 0.435 66 K N -0.295 120.161 120.400 0.093 0.000 2.372 66 K HA 0.267 4.554 4.320 -0.054 0.000 0.200 66 K C 0.409 177.012 176.600 0.005 0.000 1.022 66 K CA -0.198 56.084 56.287 -0.008 0.000 1.125 66 K CB 0.741 33.202 32.500 -0.065 0.000 0.855 66 K HN 0.110 nan 8.250 nan 0.000 0.524 67 A N 1.610 124.447 122.820 0.029 0.000 2.322 67 A HA 0.263 4.551 4.320 -0.054 0.000 0.269 67 A C 0.257 177.846 177.584 0.008 0.000 1.094 67 A CA -0.355 51.695 52.037 0.021 0.000 0.807 67 A CB 0.596 19.615 19.000 0.031 0.000 1.047 67 A HN -0.054 nan 8.150 nan 0.000 0.487 68 K N 0.442 120.844 120.400 0.004 0.000 2.118 68 K HA 0.199 4.487 4.320 -0.054 0.000 0.240 68 K C 0.455 177.058 176.600 0.004 0.000 1.035 68 K CA 0.420 56.706 56.287 -0.000 0.000 0.899 68 K CB 0.476 32.975 32.500 -0.002 0.000 1.085 68 K HN 0.994 nan 8.250 nan 0.000 0.498 69 D N -0.903 119.499 120.400 0.003 0.000 4.641 69 D HA -0.318 4.290 4.640 -0.054 0.000 0.133 69 D C 0.411 176.715 176.300 0.006 0.000 0.732 69 D CA 3.169 57.172 54.000 0.005 0.000 1.054 69 D CB -1.266 39.538 40.800 0.007 0.000 0.615 69 D HN 0.671 nan 8.370 nan 0.000 0.586 70 T N -0.783 113.777 114.554 0.009 0.000 13.179 70 T HA -0.434 3.883 4.350 -0.054 0.000 0.419 70 T C 0.899 175.604 174.700 0.009 0.000 1.441 70 T CA 3.414 65.521 62.100 0.012 0.000 2.363 70 T CB -1.752 67.124 68.868 0.014 0.000 2.812 70 T HN 1.694 nan 8.240 nan 0.000 0.639 71 N N 0.526 119.230 118.700 0.006 0.000 2.933 71 N HA -0.101 4.606 4.740 -0.054 0.000 0.269 71 N C 0.287 175.800 175.510 0.005 0.000 1.154 71 N CA 0.310 53.362 53.050 0.004 0.000 0.662 71 N CB -0.791 37.699 38.487 0.004 0.000 1.049 71 N HN 0.319 nan 8.380 nan 0.000 0.549 72 L N 3.117 124.342 121.223 0.004 0.000 1.989 72 L HA -0.129 4.179 4.340 -0.054 0.000 0.211 72 L C 2.148 179.020 176.870 0.002 0.000 1.071 72 L CA 2.135 56.978 54.840 0.005 0.000 0.749 72 L CB -0.986 41.075 42.059 0.003 0.000 0.890 72 L HN 0.604 nan 8.230 nan 0.000 0.431 73 N N -0.757 117.943 118.700 -0.000 0.000 2.334 73 N HA -0.264 4.444 4.740 -0.054 0.000 0.187 73 N C 1.744 177.250 175.510 -0.008 0.000 1.016 73 N CA 0.814 53.861 53.050 -0.004 0.000 0.879 73 N CB -0.019 38.465 38.487 -0.005 0.000 0.965 73 N HN 0.246 nan 8.380 nan 0.000 0.438 74 K N 0.933 121.330 120.400 -0.005 0.000 2.062 74 K HA -0.005 4.282 4.320 -0.054 0.000 0.205 74 K C 1.694 178.290 176.600 -0.007 0.000 1.051 74 K CA 0.735 57.019 56.287 -0.006 0.000 0.941 74 K CB -0.131 32.368 32.500 -0.000 0.000 0.719 74 K HN -0.105 nan 8.250 nan 0.000 0.440 75 V N 1.148 121.060 119.914 -0.003 0.000 2.307 75 V HA -0.201 3.887 4.120 -0.054 0.000 0.245 75 V C 2.363 178.449 176.094 -0.013 0.000 1.045 75 V CA 1.964 64.262 62.300 -0.004 0.000 1.024 75 V CB -0.514 31.311 31.823 0.004 0.000 0.651 75 V HN 0.324 nan 8.190 nan 0.000 0.449 76 R N -0.010 120.484 120.500 -0.010 0.000 2.140 76 R HA -0.206 4.101 4.340 -0.054 0.000 0.250 76 R C 2.114 178.399 176.300 -0.025 0.000 1.150 76 R CA 1.781 57.873 56.100 -0.014 0.000 0.966 76 R CB -0.228 30.068 30.300 -0.006 0.000 0.869 76 R HN 0.511 nan 8.270 nan 0.000 0.445 77 E N 0.026 120.209 120.200 -0.029 0.000 2.502 77 E HA -0.102 4.215 4.350 -0.054 0.000 0.194 77 E C 0.794 177.367 176.600 -0.044 0.000 1.062 77 E CA 0.630 57.005 56.400 -0.043 0.000 0.867 77 E CB 0.271 29.939 29.700 -0.053 0.000 0.888 77 E HN 0.638 nan 8.360 nan 0.000 0.510 78 E N -0.264 119.916 120.200 -0.033 0.000 2.501 78 E HA 0.169 4.486 4.350 -0.054 0.000 0.200 78 E C -0.096 176.483 176.600 -0.034 0.000 1.016 78 E CA -0.043 56.340 56.400 -0.027 0.000 0.921 78 E CB 0.710 30.402 29.700 -0.013 0.000 1.034 78 E HN -0.190 nan 8.360 nan 0.000 0.468 79 V N 1.503 121.388 119.914 -0.048 0.000 2.409 79 V HA 0.523 4.611 4.120 -0.054 0.000 0.290 79 V C 0.355 176.392 176.094 -0.094 0.000 1.017 79 V CA -0.621 61.639 62.300 -0.068 0.000 0.841 79 V CB 1.424 33.206 31.823 -0.068 0.000 1.003 79 V HN 0.338 nan 8.190 nan 0.000 0.426 80 G N 3.789 112.515 108.800 -0.124 0.000 2.462 80 G HA2 0.755 4.682 3.960 -0.054 0.000 0.319 80 G HA3 0.755 4.682 3.960 -0.054 0.000 0.319 80 G C -0.890 173.840 174.900 -0.282 0.000 1.171 80 G CA -0.577 44.421 45.100 -0.170 0.000 0.920 80 G HN 0.595 nan 8.290 nan 0.000 0.499 81 M N 0.911 120.307 119.600 -0.340 0.000 2.371 81 M HA 0.507 4.954 4.480 -0.054 0.000 0.287 81 M C -1.711 174.190 176.300 -0.664 0.000 1.149 81 M CA -0.604 54.354 55.300 -0.570 0.000 0.929 81 M CB 2.455 34.697 32.600 -0.596 0.000 1.683 81 M HN 0.293 nan 8.290 nan 0.000 0.470 82 V N 4.949 124.369 119.914 -0.823 0.000 2.487 82 V HA 0.550 4.638 4.120 -0.054 0.000 0.298 82 V C -0.843 174.948 176.094 -0.505 0.000 1.028 82 V CA -0.447 61.534 62.300 -0.532 0.000 0.860 82 V CB 1.590 33.138 31.823 -0.458 0.000 0.991 82 V HN 0.736 nan 8.190 nan 0.000 0.427 83 F N 1.459 121.376 119.950 -0.054 0.000 2.410 83 F HA 0.363 4.839 4.527 -0.084 0.000 0.324 83 F C 1.638 177.456 175.800 0.031 0.000 1.093 83 F CA -0.393 57.608 58.000 0.001 0.000 1.028 83 F CB 0.868 39.880 39.000 0.020 0.000 1.309 83 F HN 0.482 nan 8.300 nan 0.000 0.499 84 Q N 0.074 120.018 119.800 0.241 0.000 2.084 84 Q HA -0.062 4.245 4.340 -0.054 0.000 0.202 84 Q C 0.095 176.182 176.000 0.146 0.000 0.978 84 Q CA 1.366 57.262 55.803 0.155 0.000 0.844 84 Q CB 0.313 29.131 28.738 0.133 0.000 0.898 84 Q HN 0.458 nan 8.270 nan 0.000 0.426 85 R N -1.403 119.204 120.500 0.178 0.000 2.912 85 R HA 0.293 4.600 4.340 -0.054 0.000 0.262 85 R C -0.217 176.221 176.300 0.229 0.000 1.057 85 R CA -0.597 55.597 56.100 0.158 0.000 0.981 85 R CB 0.592 30.963 30.300 0.119 0.000 1.201 85 R HN 0.147 nan 8.270 nan 0.000 0.484 86 F N 1.217 121.162 119.950 -0.008 0.000 2.089 86 F HA -0.472 4.040 4.527 -0.025 0.000 0.296 86 F C 0.847 176.620 175.800 -0.045 0.000 0.129 86 F CA 2.101 60.069 58.000 -0.054 0.000 0.853 86 F CB -0.311 38.618 39.000 -0.119 0.000 3.845 86 F HN 1.016 nan 8.300 nan 0.000 0.279 87 N N -1.311 116.840 118.700 -0.915 0.000 3.018 87 N HA -0.160 4.547 4.740 -0.054 0.000 0.209 87 N C -1.240 173.655 175.510 -1.024 0.000 0.928 87 N CA 0.438 53.066 53.050 -0.703 0.000 1.032 87 N CB -0.882 37.550 38.487 -0.093 0.000 1.036 87 N HN 0.477 nan 8.380 nan 0.000 0.552 88 L N 1.102 121.434 121.223 -1.485 0.000 2.334 88 L HA 0.551 4.858 4.340 -0.054 0.000 0.273 88 L C -0.367 175.983 176.870 -0.867 0.000 1.013 88 L CA -0.724 53.583 54.840 -0.890 0.000 0.816 88 L CB 0.919 42.705 42.059 -0.454 0.000 1.278 88 L HN -0.083 nan 8.230 nan 0.000 0.431 89 F N 3.466 123.249 119.950 -0.278 0.000 2.413 89 F HA 0.244 4.753 4.527 -0.029 0.000 0.359 89 F C -1.174 174.559 175.800 -0.112 0.000 1.122 89 F CA -1.841 56.069 58.000 -0.150 0.000 1.160 89 F CB 0.575 39.378 39.000 -0.328 0.000 1.146 89 F HN 0.319 nan 8.300 nan 0.000 0.514 90 P HA -0.172 nan 4.420 nan 0.000 0.223 90 P C 0.732 178.166 177.300 0.223 0.000 1.151 90 P CA 1.518 64.741 63.100 0.204 0.000 0.787 90 P CB -0.264 31.573 31.700 0.228 0.000 0.788 91 H N -1.581 117.628 119.070 0.232 0.000 2.539 91 H HA 0.319 4.845 4.556 -0.049 0.000 0.267 91 H C 1.137 176.649 175.328 0.307 0.000 0.982 91 H CA -0.400 55.750 56.048 0.171 0.000 1.146 91 H CB -0.730 29.093 29.762 0.102 0.000 1.382 91 H HN 0.163 nan 8.280 nan 0.000 0.577 92 M N -0.655 119.016 119.600 0.117 0.000 2.658 92 M HA 0.476 4.923 4.480 -0.054 0.000 0.295 92 M C -0.417 175.901 176.300 0.030 0.000 1.248 92 M CA -1.126 54.263 55.300 0.149 0.000 0.843 92 M CB 2.240 34.792 32.600 -0.081 0.000 1.749 92 M HN 0.047 nan 8.290 nan 0.000 0.464 93 T N -0.839 113.564 114.554 -0.251 0.000 2.795 93 T HA 0.203 4.521 4.350 -0.054 0.000 0.314 93 T C 1.148 175.750 174.700 -0.164 0.000 1.069 93 T CA -0.652 61.214 62.100 -0.389 0.000 1.071 93 T CB 0.736 69.395 68.868 -0.349 0.000 0.988 93 T HN 0.512 nan 8.240 nan 0.000 0.543 94 V N 1.722 121.541 119.914 -0.159 0.000 2.287 94 V HA -0.143 3.944 4.120 -0.054 0.000 0.248 94 V C 2.545 178.582 176.094 -0.095 0.000 1.053 94 V CA 2.068 64.305 62.300 -0.105 0.000 1.027 94 V CB -1.078 30.680 31.823 -0.109 0.000 0.646 94 V HN 0.840 nan 8.190 nan 0.000 0.447 95 L N 0.810 121.954 121.223 -0.132 0.000 1.989 95 L HA -0.225 4.082 4.340 -0.054 0.000 0.211 95 L C 2.061 178.905 176.870 -0.042 0.000 1.071 95 L CA 2.326 57.105 54.840 -0.102 0.000 0.749 95 L CB -1.125 40.846 42.059 -0.146 0.000 0.890 95 L HN 0.408 nan 8.230 nan 0.000 0.431 96 N N -0.829 117.847 118.700 -0.039 0.000 2.289 96 N HA -0.178 4.530 4.740 -0.054 0.000 0.184 96 N C 1.536 177.052 175.510 0.009 0.000 1.016 96 N CA 0.833 53.874 53.050 -0.015 0.000 0.872 96 N CB -0.182 38.289 38.487 -0.027 0.000 0.973 96 N HN 0.485 nan 8.380 nan 0.000 0.433 97 N N 1.215 119.927 118.700 0.021 0.000 2.120 97 N HA -0.072 4.635 4.740 -0.054 0.000 0.188 97 N C 1.667 177.216 175.510 0.065 0.000 1.024 97 N CA 0.933 54.041 53.050 0.096 0.000 0.852 97 N CB 0.041 38.550 38.487 0.037 0.000 1.003 97 N HN 0.286 nan 8.380 nan 0.000 0.424 98 I N 0.488 121.068 120.570 0.017 0.000 2.439 98 I HA -0.150 3.987 4.170 -0.054 0.000 0.251 98 I C 2.171 178.301 176.117 0.022 0.000 1.139 98 I CA 1.085 62.391 61.300 0.010 0.000 1.438 98 I CB -0.337 37.662 38.000 -0.002 0.000 1.085 98 I HN 0.184 nan 8.210 nan 0.000 0.427 99 T N -1.380 113.192 114.554 0.030 0.000 3.065 99 T HA 0.066 4.384 4.350 -0.054 0.000 0.252 99 T C 1.733 176.446 174.700 0.021 0.000 1.099 99 T CA -0.063 62.061 62.100 0.041 0.000 1.063 99 T CB -0.153 68.752 68.868 0.062 0.000 0.948 99 T HN 0.123 nan 8.240 nan 0.000 0.506 100 L N 2.197 123.433 121.223 0.023 0.000 1.963 100 L HA -0.015 4.293 4.340 -0.054 0.000 0.220 100 L C 2.912 179.779 176.870 -0.004 0.000 1.076 100 L CA 2.388 57.235 54.840 0.012 0.000 0.772 100 L CB -1.105 40.977 42.059 0.038 0.000 0.892 100 L HN 0.362 nan 8.230 nan 0.000 0.435 101 A N -0.772 122.047 122.820 -0.001 0.000 1.898 101 A HA -0.070 4.217 4.320 -0.054 0.000 0.216 101 A C 0.006 177.506 177.584 -0.140 0.000 1.181 101 A CA 1.724 53.734 52.037 -0.046 0.000 0.620 101 A CB -1.981 16.998 19.000 -0.034 0.000 0.819 101 A HN 0.453 nan 8.150 nan 0.000 0.442 102 P HA -0.092 nan 4.420 nan 0.000 0.220 102 P C 1.596 178.703 177.300 -0.321 0.000 1.148 102 P CA 1.133 63.979 63.100 -0.424 0.000 0.803 102 P CB -0.071 31.385 31.700 -0.406 0.000 0.782 103 M N -1.276 118.268 119.600 -0.094 0.000 2.191 103 M HA -0.070 4.378 4.480 -0.054 0.000 0.262 103 M C 2.283 178.566 176.300 -0.027 0.000 1.083 103 M CA 1.545 56.846 55.300 0.001 0.000 1.154 103 M CB -0.432 32.195 32.600 0.045 0.000 1.344 103 M HN -0.213 nan 8.290 nan 0.000 0.431 104 K N 0.282 120.659 120.400 -0.038 0.000 2.057 104 K HA -0.107 4.181 4.320 -0.054 0.000 0.206 104 K C 1.545 178.116 176.600 -0.048 0.000 1.050 104 K CA 1.338 57.606 56.287 -0.030 0.000 0.935 104 K CB 0.143 32.630 32.500 -0.022 0.000 0.715 104 K HN 0.148 nan 8.250 nan 0.000 0.439 105 V N 0.790 120.652 119.914 -0.088 0.000 2.725 105 V HA 0.002 4.089 4.120 -0.054 0.000 0.247 105 V C 1.832 177.843 176.094 -0.137 0.000 1.058 105 V CA 1.117 63.357 62.300 -0.099 0.000 1.080 105 V CB -0.225 31.534 31.823 -0.107 0.000 0.713 105 V HN 0.249 nan 8.190 nan 0.000 0.465 106 R N -0.302 120.053 120.500 -0.241 0.000 2.432 106 R HA 0.231 4.538 4.340 -0.054 0.000 0.260 106 R C 0.287 176.534 176.300 -0.088 0.000 0.935 106 R CA -0.235 55.691 56.100 -0.289 0.000 1.080 106 R CB 0.206 30.032 30.300 -0.790 0.000 1.155 106 R HN 0.338 nan 8.270 nan 0.000 0.531 107 K N 0.601 120.987 120.400 -0.023 0.000 3.012 107 K HA -0.171 4.116 4.320 -0.054 0.000 0.259 107 K C -0.942 175.805 176.600 0.244 0.000 0.989 107 K CA 0.572 56.912 56.287 0.089 0.000 0.728 107 K CB -0.715 31.833 32.500 0.080 0.000 1.260 107 K HN 0.141 nan 8.250 nan 0.000 0.480 108 W N 0.946 122.250 121.300 0.007 0.000 2.272 108 W HA 0.219 4.847 4.660 -0.052 0.000 0.318 108 W C -1.788 174.734 176.519 0.005 0.000 1.255 108 W CA -2.453 54.896 57.345 0.006 0.000 1.200 108 W CB -0.315 29.148 29.460 0.006 0.000 1.170 108 W HN -0.029 nan 8.180 nan 0.000 0.549 109 P HA 0.065 nan 4.420 nan 0.000 0.269 109 P C 1.181 178.546 177.300 0.109 0.000 1.209 109 P CA -0.022 63.139 63.100 0.101 0.000 0.776 109 P CB 0.665 32.389 31.700 0.040 0.000 0.876 110 R N 2.579 123.129 120.500 0.084 0.000 2.119 110 R HA -0.258 4.049 4.340 -0.054 0.000 0.246 110 R C 1.873 178.212 176.300 0.065 0.000 1.146 110 R CA 2.010 58.157 56.100 0.079 0.000 0.962 110 R CB -0.282 30.051 30.300 0.055 0.000 0.863 110 R HN 0.568 nan 8.270 nan 0.000 0.442 111 E N 0.378 120.601 120.200 0.038 0.000 2.085 111 E HA -0.267 4.051 4.350 -0.054 0.000 0.194 111 E C 1.932 178.534 176.600 0.004 0.000 0.994 111 E CA 1.558 57.969 56.400 0.018 0.000 0.801 111 E CB -0.002 29.699 29.700 0.001 0.000 0.743 111 E HN 0.293 nan 8.360 nan 0.000 0.453 112 K N 0.108 120.497 120.400 -0.018 0.000 2.001 112 K HA -0.127 4.161 4.320 -0.054 0.000 0.208 112 K C 2.135 178.726 176.600 -0.015 0.000 1.048 112 K CA 1.144 57.372 56.287 -0.097 0.000 0.932 112 K CB -0.245 32.113 32.500 -0.237 0.000 0.715 112 K HN 0.141 nan 8.250 nan 0.000 0.437 113 A N 1.630 124.545 122.820 0.157 0.000 1.892 113 A HA -0.232 4.056 4.320 -0.054 0.000 0.218 113 A C 1.890 179.577 177.584 0.172 0.000 1.188 113 A CA 1.983 54.216 52.037 0.326 0.000 0.631 113 A CB -0.586 18.604 19.000 0.316 0.000 0.822 113 A HN 0.543 nan 8.150 nan 0.000 0.447 114 E N -0.454 119.806 120.200 0.099 0.000 2.106 114 E HA -0.072 4.246 4.350 -0.054 0.000 0.192 114 E C 2.334 178.959 176.600 0.041 0.000 0.984 114 E CA 0.818 57.256 56.400 0.062 0.000 0.806 114 E CB -0.298 29.434 29.700 0.053 0.000 0.750 114 E HN 0.628 nan 8.360 nan 0.000 0.458 115 A N 1.861 124.696 122.820 0.025 0.000 1.933 115 A HA -0.216 4.071 4.320 -0.054 0.000 0.218 115 A C 1.969 179.560 177.584 0.012 0.000 1.175 115 A CA 1.395 53.434 52.037 0.005 0.000 0.628 115 A CB -0.238 18.747 19.000 -0.024 0.000 0.814 115 A HN 0.042 nan 8.150 nan 0.000 0.444 116 K N -0.531 119.889 120.400 0.033 0.000 2.167 116 K HA 0.070 4.358 4.320 -0.054 0.000 0.203 116 K C 2.317 178.963 176.600 0.077 0.000 1.052 116 K CA 0.858 57.184 56.287 0.065 0.000 0.956 116 K CB -0.245 32.336 32.500 0.136 0.000 0.735 116 K HN 0.431 nan 8.250 nan 0.000 0.451 117 A N 1.611 124.478 122.820 0.077 0.000 1.877 117 A HA -0.156 4.131 4.320 -0.054 0.000 0.216 117 A C 2.148 179.739 177.584 0.013 0.000 1.186 117 A CA 1.301 53.366 52.037 0.046 0.000 0.620 117 A CB -0.328 18.693 19.000 0.035 0.000 0.822 117 A HN 0.097 nan 8.150 nan 0.000 0.443 118 M N -0.506 119.097 119.600 0.004 0.000 2.108 118 M HA -0.168 4.279 4.480 -0.054 0.000 0.261 118 M C 1.960 178.258 176.300 -0.003 0.000 1.066 118 M CA 1.799 57.091 55.300 -0.013 0.000 1.107 118 M CB -1.441 31.154 32.600 -0.008 0.000 1.356 118 M HN 0.655 nan 8.290 nan 0.000 0.406 119 E N 0.349 120.555 120.200 0.009 0.000 2.017 119 E HA -0.178 4.140 4.350 -0.054 0.000 0.193 119 E C 2.185 178.794 176.600 0.015 0.000 0.997 119 E CA 1.143 57.550 56.400 0.012 0.000 0.804 119 E CB -0.055 29.656 29.700 0.017 0.000 0.757 119 E HN 0.402 nan 8.360 nan 0.000 0.448 120 L N 0.545 121.782 121.223 0.023 0.000 2.012 120 L HA -0.245 4.062 4.340 -0.054 0.000 0.210 120 L C 2.603 179.479 176.870 0.010 0.000 1.073 120 L CA 1.016 55.870 54.840 0.023 0.000 0.748 120 L CB -0.346 41.731 42.059 0.031 0.000 0.891 120 L HN 0.279 nan 8.230 nan 0.000 0.431 121 L N -0.553 120.668 121.223 -0.002 0.000 2.079 121 L HA -0.271 4.037 4.340 -0.054 0.000 0.210 121 L C 2.236 179.099 176.870 -0.010 0.000 1.081 121 L CA 1.277 56.108 54.840 -0.015 0.000 0.752 121 L CB -0.495 41.542 42.059 -0.037 0.000 0.896 121 L HN 0.329 nan 8.230 nan 0.000 0.433 122 D N 0.280 120.676 120.400 -0.006 0.000 2.117 122 D HA -0.168 4.439 4.640 -0.054 0.000 0.198 122 D C 2.058 178.361 176.300 0.004 0.000 0.982 122 D CA 1.201 55.199 54.000 -0.003 0.000 0.828 122 D CB 0.117 40.917 40.800 -0.001 0.000 0.967 122 D HN 0.104 nan 8.370 nan 0.000 0.464 123 K N -0.318 120.088 120.400 0.009 0.000 2.442 123 K HA -0.044 4.243 4.320 -0.054 0.000 0.198 123 K C 1.486 178.095 176.600 0.015 0.000 1.042 123 K CA 0.821 57.116 56.287 0.014 0.000 0.958 123 K CB 0.311 32.823 32.500 0.020 0.000 0.766 123 K HN 0.231 nan 8.250 nan 0.000 0.474 124 V N -3.837 116.084 119.914 0.011 0.000 3.376 124 V HA 0.382 4.469 4.120 -0.054 0.000 0.313 124 V C 0.749 176.847 176.094 0.007 0.000 1.393 124 V CA 0.123 62.430 62.300 0.012 0.000 1.125 124 V CB -0.028 31.803 31.823 0.012 0.000 1.037 124 V HN 0.274 nan 8.190 nan 0.000 0.440 125 G N 1.521 110.324 108.800 0.004 0.000 2.176 125 G HA2 -0.236 3.691 3.960 -0.054 0.000 0.252 125 G HA3 -0.236 3.691 3.960 -0.054 0.000 0.252 125 G C 0.110 175.008 174.900 -0.003 0.000 1.024 125 G CA 0.692 45.794 45.100 0.002 0.000 0.755 125 G HN 0.697 nan 8.290 nan 0.000 0.507 126 L N -0.989 120.228 121.223 -0.009 0.000 3.366 126 L HA 0.338 4.645 4.340 -0.054 0.000 0.304 126 L C 1.882 178.733 176.870 -0.031 0.000 1.292 126 L CA 0.146 54.975 54.840 -0.018 0.000 1.012 126 L CB 0.513 42.560 42.059 -0.019 0.000 1.414 126 L HN 0.200 nan 8.230 nan 0.000 0.603 127 K N 1.536 121.919 120.400 -0.027 0.000 2.218 127 K HA -0.215 4.072 4.320 -0.054 0.000 0.205 127 K C 1.534 178.102 176.600 -0.053 0.000 1.046 127 K CA 2.070 58.333 56.287 -0.040 0.000 0.933 127 K CB 0.177 32.663 32.500 -0.023 0.000 0.728 127 K HN 0.477 nan 8.250 nan 0.000 0.454 128 D N -0.095 120.286 120.400 -0.032 0.000 2.363 128 D HA -0.116 4.492 4.640 -0.054 0.000 0.226 128 D C 0.691 176.970 176.300 -0.035 0.000 1.020 128 D CA 0.567 54.553 54.000 -0.023 0.000 0.892 128 D CB 0.161 40.959 40.800 -0.003 0.000 0.900 128 D HN 0.087 nan 8.370 nan 0.000 0.531 129 K N 0.274 120.639 120.400 -0.058 0.000 2.374 129 K HA 0.302 4.589 4.320 -0.054 0.000 0.196 129 K C 1.807 178.329 176.600 -0.131 0.000 1.023 129 K CA 0.393 56.642 56.287 -0.064 0.000 1.103 129 K CB 0.504 32.977 32.500 -0.046 0.000 0.848 129 K HN 0.154 nan 8.250 nan 0.000 0.528 130 A N 1.601 124.292 122.820 -0.216 0.000 1.896 130 A HA -0.220 4.067 4.320 -0.054 0.000 0.220 130 A C 1.495 178.777 177.584 -0.504 0.000 1.206 130 A CA 1.615 53.409 52.037 -0.405 0.000 0.647 130 A CB -0.631 18.008 19.000 -0.600 0.000 0.828 130 A HN 0.360 nan 8.150 nan 0.000 0.455 131 H N -1.090 117.928 119.070 -0.086 0.000 2.529 131 H HA 0.533 5.060 4.556 -0.049 0.000 0.277 131 H C 0.839 176.049 175.328 -0.196 0.000 1.004 131 H CA 0.266 56.232 56.048 -0.137 0.000 1.167 131 H CB -0.635 29.073 29.762 -0.090 0.000 1.445 131 H HN 0.553 nan 8.280 nan 0.000 0.554 132 A N 0.565 123.327 122.820 -0.096 0.000 2.271 132 A HA 0.419 4.706 4.320 -0.054 0.000 0.288 132 A C -0.775 176.711 177.584 -0.164 0.000 1.094 132 A CA -0.340 51.655 52.037 -0.070 0.000 0.828 132 A CB 0.497 19.495 19.000 -0.004 0.000 1.091 132 A HN 0.151 nan 8.150 nan 0.000 0.493 133 Y N 0.384 120.701 120.300 0.028 0.000 2.354 133 Y HA 0.358 4.874 4.550 -0.057 0.000 0.322 133 Y C -1.391 174.516 175.900 0.012 0.000 1.253 133 Y CA -1.464 56.650 58.100 0.023 0.000 1.272 133 Y CB 0.862 39.343 38.460 0.035 0.000 1.255 133 Y HN 0.503 nan 8.280 nan 0.000 0.500 134 P HA -0.191 nan 4.420 nan 0.000 0.218 134 P C 0.706 178.056 177.300 0.084 0.000 1.146 134 P CA 2.018 65.168 63.100 0.084 0.000 0.813 134 P CB 0.108 31.841 31.700 0.056 0.000 0.778 135 D N -0.689 119.779 120.400 0.114 0.000 2.218 135 D HA -0.158 4.449 4.640 -0.054 0.000 0.204 135 D C 1.641 177.981 176.300 0.067 0.000 0.976 135 D CA 1.652 55.700 54.000 0.080 0.000 0.853 135 D CB -1.171 39.669 40.800 0.068 0.000 0.939 135 D HN 0.207 nan 8.370 nan 0.000 0.481 136 S N -0.387 115.360 115.700 0.079 0.000 2.527 136 S HA 0.060 4.497 4.470 -0.054 0.000 0.222 136 S C 0.909 175.534 174.600 0.042 0.000 0.985 136 S CA -0.412 57.825 58.200 0.060 0.000 0.921 136 S CB -0.649 62.593 63.200 0.071 0.000 0.772 136 S HN 0.247 nan 8.310 nan 0.000 0.529 137 L N 2.807 124.053 121.223 0.038 0.000 2.418 137 L HA 0.406 4.713 4.340 -0.054 0.000 0.265 137 L C 0.928 177.810 176.870 0.021 0.000 1.143 137 L CA -0.654 54.199 54.840 0.023 0.000 0.809 137 L CB 0.906 42.972 42.059 0.012 0.000 1.124 137 L HN 0.299 nan 8.230 nan 0.000 0.456 138 S N 0.448 116.158 115.700 0.016 0.000 2.681 138 S HA 0.301 4.738 4.470 -0.054 0.000 0.270 138 S C 1.126 175.735 174.600 0.015 0.000 1.209 138 S CA -0.225 57.985 58.200 0.017 0.000 0.988 138 S CB 1.345 64.554 63.200 0.015 0.000 1.006 138 S HN 0.757 nan 8.310 nan 0.000 0.558 139 G N 0.330 109.140 108.800 0.017 0.000 2.440 139 G HA2 -0.000 3.927 3.960 -0.054 0.000 0.218 139 G HA3 -0.000 3.927 3.960 -0.054 0.000 0.218 139 G C 1.353 176.262 174.900 0.014 0.000 1.154 139 G CA 0.620 45.731 45.100 0.018 0.000 0.767 139 G HN 1.003 nan 8.290 nan 0.000 0.552 140 G N 0.062 108.869 108.800 0.012 0.000 2.422 140 G HA2 -0.132 3.795 3.960 -0.054 0.000 0.218 140 G HA3 -0.132 3.795 3.960 -0.054 0.000 0.218 140 G C 1.821 176.725 174.900 0.007 0.000 1.146 140 G CA 1.067 46.173 45.100 0.009 0.000 0.769 140 G HN 0.529 nan 8.290 nan 0.000 0.547 141 Q N 0.125 119.928 119.800 0.005 0.000 2.096 141 Q HA 0.161 4.469 4.340 -0.054 0.000 0.197 141 Q C 3.037 179.033 176.000 -0.007 0.000 0.964 141 Q CA 0.936 56.739 55.803 -0.000 0.000 0.838 141 Q CB -0.232 28.506 28.738 0.000 0.000 0.906 141 Q HN 0.429 nan 8.270 nan 0.000 0.444 142 A N 1.054 123.870 122.820 -0.007 0.000 1.892 142 A HA -0.298 3.989 4.320 -0.054 0.000 0.218 142 A C 2.073 179.642 177.584 -0.026 0.000 1.188 142 A CA 1.892 53.916 52.037 -0.022 0.000 0.631 142 A CB -0.580 18.411 19.000 -0.016 0.000 0.822 142 A HN 0.241 nan 8.150 nan 0.000 0.447 143 Q N -0.496 119.300 119.800 -0.006 0.000 2.224 143 Q HA -0.045 4.263 4.340 -0.054 0.000 0.203 143 Q C 2.148 178.155 176.000 0.011 0.000 0.970 143 Q CA 1.507 57.314 55.803 0.006 0.000 0.865 143 Q CB -0.210 28.543 28.738 0.024 0.000 0.922 143 Q HN 0.678 nan 8.270 nan 0.000 0.445 144 R N -1.271 119.233 120.500 0.007 0.000 2.090 144 R HA -0.028 4.279 4.340 -0.054 0.000 0.228 144 R C 2.122 178.421 176.300 -0.001 0.000 1.110 144 R CA 1.218 57.326 56.100 0.012 0.000 0.973 144 R CB -0.129 30.177 30.300 0.008 0.000 0.869 144 R HN 0.135 nan 8.270 nan 0.000 0.440 145 V N 0.970 120.872 119.914 -0.020 0.000 2.343 145 V HA -0.228 3.860 4.120 -0.054 0.000 0.247 145 V C 2.407 178.472 176.094 -0.049 0.000 1.051 145 V CA 1.937 64.215 62.300 -0.036 0.000 1.036 145 V CB -0.654 31.138 31.823 -0.051 0.000 0.654 145 V HN 0.388 nan 8.190 nan 0.000 0.451 146 A N -0.183 122.601 122.820 -0.059 0.000 1.978 146 A HA -0.174 4.114 4.320 -0.054 0.000 0.220 146 A C 2.171 179.720 177.584 -0.057 0.000 1.170 146 A CA 1.874 53.864 52.037 -0.077 0.000 0.636 146 A CB -0.515 18.441 19.000 -0.073 0.000 0.810 146 A HN 0.540 nan 8.150 nan 0.000 0.448 147 I N -0.637 119.921 120.570 -0.019 0.000 2.286 147 I HA -0.188 3.949 4.170 -0.054 0.000 0.245 147 I C 2.929 179.041 176.117 -0.008 0.000 1.104 147 I CA 0.841 62.140 61.300 -0.001 0.000 1.397 147 I CB -0.326 37.729 38.000 0.093 0.000 1.072 147 I HN 0.339 nan 8.210 nan 0.000 0.417 148 A N 1.444 124.261 122.820 -0.004 0.000 1.933 148 A HA -0.261 4.026 4.320 -0.054 0.000 0.218 148 A C 2.349 179.925 177.584 -0.014 0.000 1.175 148 A CA 2.126 54.162 52.037 -0.002 0.000 0.628 148 A CB -0.612 18.385 19.000 -0.006 0.000 0.814 148 A HN 0.456 nan 8.150 nan 0.000 0.444 149 R N -0.052 120.428 120.500 -0.033 0.000 2.075 149 R HA 0.054 4.361 4.340 -0.054 0.000 0.232 149 R C 2.108 178.380 176.300 -0.046 0.000 1.126 149 R CA 1.859 57.937 56.100 -0.038 0.000 0.963 149 R CB -0.676 29.590 30.300 -0.057 0.000 0.858 149 R HN 0.290 nan 8.270 nan 0.000 0.435 150 A N 1.162 123.942 122.820 -0.067 0.000 1.930 150 A HA -0.018 4.269 4.320 -0.054 0.000 0.217 150 A C 2.262 179.805 177.584 -0.068 0.000 1.175 150 A CA 1.315 53.299 52.037 -0.089 0.000 0.627 150 A CB -0.546 18.358 19.000 -0.158 0.000 0.815 150 A HN 0.378 nan 8.150 nan 0.000 0.443 151 L N -0.798 120.400 121.223 -0.041 0.000 2.201 151 L HA -0.151 4.157 4.340 -0.054 0.000 0.212 151 L C 2.977 179.848 176.870 0.002 0.000 1.105 151 L CA 0.756 55.591 54.840 -0.009 0.000 0.775 151 L CB -0.553 41.518 42.059 0.020 0.000 0.913 151 L HN 0.444 nan 8.230 nan 0.000 0.440 152 A N -0.371 122.447 122.820 -0.004 0.000 2.024 152 A HA -0.204 4.084 4.320 -0.054 0.000 0.220 152 A C 2.169 179.721 177.584 -0.055 0.000 1.164 152 A CA 1.392 53.434 52.037 0.009 0.000 0.643 152 A CB -0.316 18.687 19.000 0.005 0.000 0.806 152 A HN 0.301 nan 8.150 nan 0.000 0.451 153 M N -0.636 118.911 119.600 -0.088 0.000 2.618 153 M HA 0.047 4.495 4.480 -0.054 0.000 0.240 153 M C -0.046 176.201 176.300 -0.089 0.000 1.123 153 M CA 0.406 55.618 55.300 -0.146 0.000 1.060 153 M CB -1.180 31.348 32.600 -0.121 0.000 1.535 153 M HN 0.539 nan 8.290 nan 0.000 0.507 154 E N 0.868 121.054 120.200 -0.023 0.000 2.230 154 E HA -0.160 4.157 4.350 -0.054 0.000 0.206 154 E C -2.162 174.439 176.600 0.002 0.000 1.309 154 E CA -0.184 56.228 56.400 0.021 0.000 0.697 154 E CB -1.359 28.385 29.700 0.072 0.000 1.146 154 E HN 0.373 nan 8.360 nan 0.000 0.363 155 P HA 0.046 nan 4.420 nan 0.000 0.276 155 P C -0.018 177.282 177.300 0.000 0.000 1.261 155 P CA -0.134 62.954 63.100 -0.019 0.000 0.800 155 P CB 0.834 32.509 31.700 -0.042 0.000 1.066 156 K N -0.088 120.312 120.400 -0.001 0.000 2.354 156 K HA 0.319 4.607 4.320 -0.054 0.000 0.194 156 K C 0.481 177.089 176.600 0.013 0.000 1.045 156 K CA 0.342 56.636 56.287 0.012 0.000 1.026 156 K CB 0.306 32.813 32.500 0.011 0.000 0.866 156 K HN 0.396 nan 8.250 nan 0.000 0.530 157 I N 1.562 122.130 120.570 -0.003 0.000 2.533 157 I HA 0.300 4.437 4.170 -0.054 0.000 0.290 157 I C -0.882 175.218 176.117 -0.028 0.000 1.056 157 I CA -0.774 60.524 61.300 -0.004 0.000 1.057 157 I CB 1.957 39.945 38.000 -0.021 0.000 1.240 157 I HN -0.109 nan 8.210 nan 0.000 0.423 158 M N 6.944 126.548 119.600 0.006 0.000 2.181 158 M HA 0.530 4.978 4.480 -0.054 0.000 0.323 158 M C -0.900 175.367 176.300 -0.057 0.000 1.004 158 M CA -0.455 54.809 55.300 -0.060 0.000 0.941 158 M CB 1.874 34.526 32.600 0.085 0.000 1.579 158 M HN 0.386 nan 8.290 nan 0.000 0.427 159 L N 3.684 124.741 121.223 -0.278 0.000 2.317 159 L HA 0.630 4.937 4.340 -0.054 0.000 0.281 159 L C -1.192 175.403 176.870 -0.459 0.000 1.024 159 L CA -0.470 54.239 54.840 -0.218 0.000 0.810 159 L CB 1.276 43.185 42.059 -0.250 0.000 1.240 159 L HN 0.515 nan 8.230 nan 0.000 0.427 160 F N 0.876 120.736 119.950 -0.151 0.000 2.539 160 F HA 0.249 4.748 4.527 -0.047 0.000 0.328 160 F C -0.116 175.605 175.800 -0.132 0.000 1.148 160 F CA -0.720 57.182 58.000 -0.162 0.000 0.940 160 F CB 1.790 40.711 39.000 -0.131 0.000 1.194 160 F HN 0.350 nan 8.300 nan 0.000 0.438 161 D N 4.525 124.915 120.400 -0.016 0.000 2.473 161 D HA 0.155 4.762 4.640 -0.054 0.000 0.226 161 D C -0.093 176.249 176.300 0.071 0.000 1.089 161 D CA -0.008 54.005 54.000 0.023 0.000 0.883 161 D CB 0.302 41.102 40.800 -0.000 0.000 1.029 161 D HN 0.696 nan 8.370 nan 0.000 0.517 162 E N 2.347 122.589 120.200 0.070 0.000 2.183 162 E HA -0.186 4.131 4.350 -0.054 0.000 0.196 162 E C -1.593 175.050 176.600 0.072 0.000 1.364 162 E CA 0.030 56.470 56.400 0.067 0.000 0.700 162 E CB -0.434 29.325 29.700 0.098 0.000 1.106 162 E HN 0.516 nan 8.360 nan 0.000 0.347 163 P HA -0.221 nan 4.420 nan 0.000 0.221 163 P C 1.106 178.433 177.300 0.044 0.000 1.145 163 P CA 2.002 65.154 63.100 0.087 0.000 0.795 163 P CB 0.145 31.945 31.700 0.166 0.000 0.775 164 T N -5.005 109.557 114.554 0.014 0.000 3.040 164 T HA 0.117 4.435 4.350 -0.054 0.000 0.266 164 T C 1.750 176.470 174.700 0.033 0.000 1.005 164 T CA 0.589 62.695 62.100 0.011 0.000 0.906 164 T CB -0.748 68.106 68.868 -0.023 0.000 1.082 164 T HN 0.120 nan 8.240 nan 0.000 0.531 165 S N 1.962 117.694 115.700 0.054 0.000 2.400 165 S HA 0.077 4.514 4.470 -0.054 0.000 0.232 165 S C 2.158 176.791 174.600 0.056 0.000 1.025 165 S CA 0.769 59.010 58.200 0.069 0.000 0.993 165 S CB -0.782 62.480 63.200 0.103 0.000 0.808 165 S HN 0.715 nan 8.310 nan 0.000 0.478 166 A N 0.647 123.500 122.820 0.055 0.000 2.251 166 A HA 0.526 4.813 4.320 -0.054 0.000 0.209 166 A C 0.737 178.343 177.584 0.037 0.000 1.187 166 A CA -0.287 51.779 52.037 0.047 0.000 0.823 166 A CB -0.361 18.672 19.000 0.054 0.000 0.846 166 A HN 0.539 nan 8.150 nan 0.000 0.486 167 L N 0.254 121.497 121.223 0.033 0.000 2.399 167 L HA 0.269 4.577 4.340 -0.054 0.000 0.265 167 L C -0.343 176.540 176.870 0.021 0.000 1.089 167 L CA -0.990 53.865 54.840 0.026 0.000 0.802 167 L CB 0.651 42.723 42.059 0.021 0.000 1.180 167 L HN 0.151 nan 8.230 nan 0.000 0.454 168 D N 1.892 122.303 120.400 0.018 0.000 2.382 168 D HA 0.068 4.676 4.640 -0.054 0.000 0.245 168 D C -1.541 174.767 176.300 0.014 0.000 1.120 168 D CA -1.074 52.935 54.000 0.015 0.000 0.890 168 D CB 1.441 42.250 40.800 0.014 0.000 1.201 168 D HN 0.270 nan 8.370 nan 0.000 0.433 169 P HA -0.239 nan 4.420 nan 0.000 0.218 169 P C 1.224 178.531 177.300 0.013 0.000 1.154 169 P CA 1.577 64.685 63.100 0.013 0.000 0.872 169 P CB 0.123 31.829 31.700 0.011 0.000 0.790 170 E N -1.128 119.079 120.200 0.011 0.000 2.153 170 E HA -0.158 4.159 4.350 -0.054 0.000 0.194 170 E C 1.620 178.226 176.600 0.011 0.000 0.988 170 E CA 1.123 57.530 56.400 0.011 0.000 0.811 170 E CB -0.800 28.907 29.700 0.010 0.000 0.746 170 E HN 0.194 nan 8.360 nan 0.000 0.466 171 M N 0.892 120.498 119.600 0.011 0.000 2.514 171 M HA 0.029 4.476 4.480 -0.054 0.000 0.258 171 M C 2.203 178.507 176.300 0.007 0.000 1.119 171 M CA 0.430 55.736 55.300 0.010 0.000 1.111 171 M CB 0.011 32.619 32.600 0.012 0.000 1.390 171 M HN 0.061 nan 8.290 nan 0.000 0.475 172 V N 0.896 120.815 119.914 0.008 0.000 2.255 172 V HA -0.215 3.872 4.120 -0.054 0.000 0.247 172 V C 2.709 178.801 176.094 -0.003 0.000 1.051 172 V CA 2.339 64.640 62.300 0.001 0.000 1.018 172 V CB -1.833 29.994 31.823 0.008 0.000 0.641 172 V HN 0.533 nan 8.190 nan 0.000 0.445 173 G N 0.878 109.682 108.800 0.007 0.000 2.529 173 G HA2 -0.344 3.584 3.960 -0.054 0.000 0.219 173 G HA3 -0.344 3.584 3.960 -0.054 0.000 0.219 173 G C 1.408 176.313 174.900 0.008 0.000 1.177 173 G CA 1.252 46.360 45.100 0.012 0.000 0.773 173 G HN 0.747 nan 8.290 nan 0.000 0.573 174 E N 0.200 120.404 120.200 0.007 0.000 2.160 174 E HA -0.127 4.191 4.350 -0.054 0.000 0.195 174 E C 2.406 179.007 176.600 0.001 0.000 0.991 174 E CA 1.508 57.913 56.400 0.007 0.000 0.810 174 E CB -0.460 29.244 29.700 0.007 0.000 0.742 174 E HN 0.350 nan 8.360 nan 0.000 0.466 175 V N 1.653 121.562 119.914 -0.009 0.000 2.346 175 V HA -0.187 3.901 4.120 -0.054 0.000 0.244 175 V C 2.510 178.565 176.094 -0.065 0.000 1.037 175 V CA 1.264 63.550 62.300 -0.025 0.000 1.029 175 V CB -0.459 31.348 31.823 -0.027 0.000 0.663 175 V HN 0.253 nan 8.190 nan 0.000 0.454 176 L N -0.007 121.172 121.223 -0.075 0.000 2.083 176 L HA -0.164 4.143 4.340 -0.054 0.000 0.209 176 L C 2.658 179.533 176.870 0.008 0.000 1.083 176 L CA 1.555 56.336 54.840 -0.099 0.000 0.752 176 L CB -0.686 41.358 42.059 -0.025 0.000 0.899 176 L HN 0.329 nan 8.230 nan 0.000 0.433 177 S N -0.256 115.459 115.700 0.025 0.000 2.359 177 S HA -0.181 4.257 4.470 -0.054 0.000 0.224 177 S C 2.049 176.674 174.600 0.040 0.000 1.035 177 S CA 1.484 59.710 58.200 0.043 0.000 1.018 177 S CB -0.410 62.808 63.200 0.029 0.000 0.876 177 S HN 0.189 nan 8.310 nan 0.000 0.448 178 V N 1.956 121.883 119.914 0.022 0.000 2.332 178 V HA -0.242 3.845 4.120 -0.054 0.000 0.248 178 V C 2.241 178.355 176.094 0.033 0.000 1.055 178 V CA 1.919 64.238 62.300 0.030 0.000 1.038 178 V CB -0.700 31.142 31.823 0.033 0.000 0.651 178 V HN 0.454 nan 8.190 nan 0.000 0.450 179 M N -0.796 118.790 119.600 -0.024 0.000 2.159 179 M HA -0.180 4.267 4.480 -0.054 0.000 0.263 179 M C 2.235 178.618 176.300 0.138 0.000 1.063 179 M CA 1.813 57.064 55.300 -0.081 0.000 1.110 179 M CB -0.399 31.928 32.600 -0.454 0.000 1.374 179 M HN 0.208 nan 8.290 nan 0.000 0.411 180 K N -0.206 120.319 120.400 0.208 0.000 2.097 180 K HA -0.200 4.087 4.320 -0.054 0.000 0.205 180 K C 2.059 178.703 176.600 0.073 0.000 1.050 180 K CA 1.263 57.647 56.287 0.162 0.000 0.938 180 K CB -0.224 32.348 32.500 0.119 0.000 0.718 180 K HN 0.399 nan 8.250 nan 0.000 0.442 181 Q N 0.881 120.719 119.800 0.063 0.000 2.084 181 Q HA -0.174 4.133 4.340 -0.054 0.000 0.202 181 Q C 2.098 178.129 176.000 0.052 0.000 0.978 181 Q CA 1.082 56.913 55.803 0.046 0.000 0.844 181 Q CB 0.009 28.772 28.738 0.042 0.000 0.898 181 Q HN 0.157 nan 8.270 nan 0.000 0.426 182 L N 0.528 121.793 121.223 0.070 0.000 2.083 182 L HA -0.092 4.215 4.340 -0.054 0.000 0.209 182 L C 2.177 179.094 176.870 0.077 0.000 1.083 182 L CA 2.077 56.968 54.840 0.085 0.000 0.752 182 L CB -0.805 41.329 42.059 0.125 0.000 0.899 182 L HN 0.301 nan 8.230 nan 0.000 0.433 183 A N -0.804 122.059 122.820 0.072 0.000 1.872 183 A HA -0.161 4.126 4.320 -0.054 0.000 0.214 183 A C 2.036 179.630 177.584 0.017 0.000 1.187 183 A CA 1.488 53.550 52.037 0.043 0.000 0.614 183 A CB -0.644 18.361 19.000 0.009 0.000 0.826 183 A HN 0.542 nan 8.150 nan 0.000 0.442 184 N N 0.460 119.168 118.700 0.013 0.000 2.272 184 N HA -0.134 4.573 4.740 -0.054 0.000 0.185 184 N C 0.935 176.453 175.510 0.013 0.000 1.014 184 N CA 1.263 54.315 53.050 0.004 0.000 0.870 184 N CB -0.307 38.183 38.487 0.006 0.000 0.975 184 N HN 0.666 nan 8.380 nan 0.000 0.433 185 E N -0.275 119.940 120.200 0.025 0.000 2.445 185 E HA 0.169 4.486 4.350 -0.054 0.000 0.189 185 E C 0.747 177.364 176.600 0.029 0.000 1.069 185 E CA -0.006 56.410 56.400 0.027 0.000 0.871 185 E CB 0.009 29.730 29.700 0.035 0.000 0.991 185 E HN 0.339 nan 8.360 nan 0.000 0.481 186 G N 1.870 110.686 108.800 0.026 0.000 2.162 186 G HA2 -0.351 3.577 3.960 -0.054 0.000 0.260 186 G HA3 -0.351 3.577 3.960 -0.054 0.000 0.260 186 G C 0.298 175.220 174.900 0.037 0.000 0.976 186 G CA 0.504 45.620 45.100 0.026 0.000 0.655 186 G HN 0.258 nan 8.290 nan 0.000 0.533 187 M N 1.825 121.455 119.600 0.050 0.000 2.250 187 M HA 0.521 4.969 4.480 -0.054 0.000 0.325 187 M C 0.706 177.045 176.300 0.066 0.000 1.084 187 M CA 0.630 55.968 55.300 0.063 0.000 1.161 187 M CB 0.440 33.094 32.600 0.090 0.000 1.481 187 M HN 0.094 nan 8.290 nan 0.000 0.449 188 T N 6.957 121.549 114.554 0.063 0.000 2.728 188 T HA 0.569 4.886 4.350 -0.054 0.000 0.296 188 T C -0.442 174.311 174.700 0.089 0.000 0.940 188 T CA -0.228 61.909 62.100 0.061 0.000 1.013 188 T CB -0.127 68.767 68.868 0.044 0.000 0.912 188 T HN 0.635 nan 8.240 nan 0.000 0.484 189 M N 2.972 122.638 119.600 0.110 0.000 2.464 189 M HA 0.579 5.027 4.480 -0.054 0.000 0.308 189 M C -1.034 175.358 176.300 0.153 0.000 1.127 189 M CA -1.000 54.401 55.300 0.168 0.000 0.913 189 M CB 2.601 35.329 32.600 0.213 0.000 1.689 189 M HN 0.181 nan 8.290 nan 0.000 0.445 190 V N 3.182 123.201 119.914 0.175 0.000 2.407 190 V HA 0.567 4.654 4.120 -0.054 0.000 0.291 190 V C -0.900 175.315 176.094 0.201 0.000 1.018 190 V CA -0.703 61.688 62.300 0.151 0.000 0.842 190 V CB 1.921 33.798 31.823 0.091 0.000 0.996 190 V HN 0.649 nan 8.190 nan 0.000 0.426 191 V N 5.610 125.634 119.914 0.183 0.000 2.409 191 V HA 0.374 4.462 4.120 -0.054 0.000 0.290 191 V C -0.169 175.993 176.094 0.113 0.000 1.017 191 V CA -0.695 61.700 62.300 0.159 0.000 0.841 191 V CB 2.018 33.888 31.823 0.079 0.000 1.003 191 V HN 0.585 nan 8.190 nan 0.000 0.426 192 V N 4.458 124.426 119.914 0.090 0.000 2.372 192 V HA 0.577 4.665 4.120 -0.054 0.000 0.261 192 V C 0.398 176.482 176.094 -0.017 0.000 1.055 192 V CA 0.386 62.712 62.300 0.043 0.000 0.930 192 V CB 0.875 32.732 31.823 0.057 0.000 1.031 192 V HN 0.988 nan 8.190 nan 0.000 0.479 193 T N 2.895 117.402 114.554 -0.078 0.000 2.885 193 T HA 0.408 4.725 4.350 -0.054 0.000 0.322 193 T C -0.306 174.299 174.700 -0.158 0.000 1.387 193 T CA -0.528 61.518 62.100 -0.090 0.000 1.041 193 T CB 1.518 70.368 68.868 -0.030 0.000 1.287 193 T HN 0.671 nan 8.240 nan 0.000 0.491 194 H N 1.671 120.880 119.070 0.233 0.000 2.512 194 H HA 0.305 4.830 4.556 -0.052 0.000 0.276 194 H C -0.214 175.309 175.328 0.325 0.000 1.126 194 H CA -0.279 55.962 56.048 0.321 0.000 1.060 194 H CB 0.713 30.577 29.762 0.170 0.000 1.646 194 H HN 0.437 nan 8.280 nan 0.000 0.571 195 E N 1.751 122.123 120.200 0.286 0.000 1.893 195 E HA 0.013 4.330 4.350 -0.054 0.000 0.269 195 E C 1.234 177.956 176.600 0.203 0.000 1.129 195 E CA -0.161 56.371 56.400 0.220 0.000 0.904 195 E CB 1.004 30.783 29.700 0.132 0.000 1.077 195 E HN 0.419 nan 8.360 nan 0.000 0.407 196 M N 2.470 122.126 119.600 0.094 0.000 2.073 196 M HA -0.199 4.248 4.480 -0.054 0.000 0.258 196 M C 1.785 178.024 176.300 -0.102 0.000 1.070 196 M CA 2.445 57.556 55.300 -0.314 0.000 1.103 196 M CB -0.318 31.853 32.600 -0.714 0.000 1.321 196 M HN 0.571 nan 8.290 nan 0.000 0.405 197 G N -0.081 108.707 108.800 -0.020 0.000 2.529 197 G HA2 -0.348 3.579 3.960 -0.054 0.000 0.219 197 G HA3 -0.348 3.579 3.960 -0.054 0.000 0.219 197 G C 1.268 176.217 174.900 0.083 0.000 1.177 197 G CA 1.320 46.434 45.100 0.023 0.000 0.773 197 G HN 0.593 nan 8.290 nan 0.000 0.573 198 F N 2.502 122.452 119.950 0.001 0.000 2.095 198 F HA 0.008 4.514 4.527 -0.034 0.000 0.298 198 F C 2.846 178.664 175.800 0.030 0.000 1.104 198 F CA 1.575 59.576 58.000 0.001 0.000 1.232 198 F CB -0.464 38.528 39.000 -0.015 0.000 0.987 198 F HN 0.253 nan 8.300 nan 0.000 0.475 199 A N 0.827 123.746 122.820 0.165 0.000 1.873 199 A HA -0.256 4.032 4.320 -0.054 0.000 0.218 199 A C 2.344 179.943 177.584 0.026 0.000 1.193 199 A CA 2.151 54.268 52.037 0.133 0.000 0.629 199 A CB -0.886 18.391 19.000 0.461 0.000 0.826 199 A HN 0.501 nan 8.150 nan 0.000 0.447 200 R N -0.963 119.594 120.500 0.095 0.000 2.096 200 R HA -0.139 4.169 4.340 -0.054 0.000 0.235 200 R C 2.344 178.609 176.300 -0.059 0.000 1.127 200 R CA 1.555 57.683 56.100 0.046 0.000 0.968 200 R CB -0.255 30.074 30.300 0.049 0.000 0.861 200 R HN 0.809 nan 8.270 nan 0.000 0.440 201 E N 0.444 120.574 120.200 -0.117 0.000 2.076 201 E HA -0.114 4.203 4.350 -0.054 0.000 0.190 201 E C 1.444 177.918 176.600 -0.210 0.000 0.979 201 E CA 1.458 57.773 56.400 -0.143 0.000 0.807 201 E CB 0.452 30.081 29.700 -0.119 0.000 0.761 201 E HN 0.279 nan 8.360 nan 0.000 0.454 202 V N -3.225 116.460 119.914 -0.382 0.000 3.451 202 V HA 0.452 4.539 4.120 -0.054 0.000 0.288 202 V C 0.805 176.700 176.094 -0.332 0.000 1.502 202 V CA -0.011 62.067 62.300 -0.370 0.000 1.026 202 V CB 0.398 31.941 31.823 -0.467 0.000 0.840 202 V HN 0.123 nan 8.190 nan 0.000 0.437 203 G N 0.727 109.327 108.800 -0.333 0.000 2.378 203 G HA2 0.316 4.244 3.960 -0.054 0.000 0.255 203 G HA3 0.316 4.244 3.960 -0.054 0.000 0.255 203 G C 0.170 175.004 174.900 -0.110 0.000 1.270 203 G CA 0.271 45.261 45.100 -0.183 0.000 0.876 203 G HN 0.240 nan 8.290 nan 0.000 0.521 204 D N 0.589 120.946 120.400 -0.070 0.000 2.183 204 D HA 0.028 4.636 4.640 -0.054 0.000 0.205 204 D C 1.166 177.437 176.300 -0.049 0.000 0.962 204 D CA 0.919 54.888 54.000 -0.051 0.000 0.849 204 D CB 0.542 41.325 40.800 -0.028 0.000 0.978 204 D HN 0.507 nan 8.370 nan 0.000 0.488 205 R N -0.075 120.400 120.500 -0.042 0.000 2.604 205 R HA 0.417 4.724 4.340 -0.054 0.000 0.270 205 R C -2.089 174.182 176.300 -0.048 0.000 1.052 205 R CA -0.461 55.610 56.100 -0.048 0.000 0.902 205 R CB 1.805 32.092 30.300 -0.021 0.000 1.233 205 R HN -0.263 nan 8.270 nan 0.000 0.455 206 V N 5.472 125.332 119.914 -0.090 0.000 2.448 206 V HA 0.467 4.555 4.120 -0.054 0.000 0.295 206 V C -0.433 175.645 176.094 -0.027 0.000 1.025 206 V CA -0.717 61.535 62.300 -0.081 0.000 0.859 206 V CB 1.652 33.320 31.823 -0.259 0.000 0.988 206 V HN 0.582 nan 8.190 nan 0.000 0.431 207 L N 5.280 126.518 121.223 0.025 0.000 2.322 207 L HA 0.565 4.873 4.340 -0.054 0.000 0.281 207 L C -0.776 176.155 176.870 0.101 0.000 1.014 207 L CA -0.424 54.433 54.840 0.029 0.000 0.815 207 L CB 1.533 43.577 42.059 -0.024 0.000 1.247 207 L HN 0.597 nan 8.230 nan 0.000 0.421 208 F N 4.653 124.576 119.950 -0.045 0.000 2.385 208 F HA 0.593 5.086 4.527 -0.056 0.000 0.360 208 F C -0.454 175.287 175.800 -0.098 0.000 1.122 208 F CA -0.791 57.184 58.000 -0.042 0.000 1.090 208 F CB 0.999 39.999 39.000 -0.001 0.000 1.150 208 F HN 0.377 nan 8.300 nan 0.000 0.472 209 M N 5.284 124.517 119.600 -0.611 0.000 2.336 209 M HA 0.320 4.767 4.480 -0.054 0.000 0.342 209 M C -1.455 174.305 176.300 -0.900 0.000 1.128 209 M CA -0.472 54.437 55.300 -0.652 0.000 1.016 209 M CB 1.683 34.080 32.600 -0.338 0.000 1.665 209 M HN 0.630 nan 8.290 nan 0.000 0.445 210 D N 1.021 121.002 120.400 -0.698 0.000 2.937 210 D HA 0.371 4.978 4.640 -0.054 0.000 0.215 210 D C 0.306 176.481 176.300 -0.210 0.000 1.274 210 D CA 0.565 54.273 54.000 -0.488 0.000 0.869 210 D CB 1.435 41.874 40.800 -0.600 0.000 1.675 210 D HN 0.816 nan 8.370 nan 0.000 0.538 211 G N 2.116 110.841 108.800 -0.126 0.000 2.258 211 G HA2 0.071 3.998 3.960 -0.054 0.000 0.274 211 G HA3 0.071 3.998 3.960 -0.054 0.000 0.274 211 G C 1.121 175.921 174.900 -0.167 0.000 1.021 211 G CA 1.154 46.214 45.100 -0.068 0.000 0.798 211 G HN 1.743 nan 8.290 nan 0.000 0.507 212 G N -3.041 105.618 108.800 -0.235 0.000 2.176 212 G HA2 -0.182 3.745 3.960 -0.054 0.000 0.253 212 G HA3 -0.182 3.745 3.960 -0.054 0.000 0.253 212 G C 0.187 174.773 174.900 -0.523 0.000 0.979 212 G CA 0.846 45.719 45.100 -0.377 0.000 0.641 212 G HN 1.369 nan 8.290 nan 0.000 0.530 213 Y N -0.867 119.304 120.300 -0.215 0.000 2.602 213 Y HA 0.717 5.234 4.550 -0.054 0.000 0.342 213 Y C 0.681 176.392 175.900 -0.315 0.000 1.029 213 Y CA -1.391 56.569 58.100 -0.234 0.000 1.080 213 Y CB 1.295 39.638 38.460 -0.195 0.000 1.284 213 Y HN 0.027 nan 8.280 nan 0.000 0.485 214 I N 3.244 123.759 120.570 -0.090 0.000 2.287 214 I HA 0.085 4.222 4.170 -0.054 0.000 0.290 214 I C 0.379 176.398 176.117 -0.163 0.000 1.069 214 I CA -0.044 61.143 61.300 -0.189 0.000 1.237 214 I CB 0.541 38.441 38.000 -0.166 0.000 1.418 214 I HN 0.651 nan 8.210 nan 0.000 0.481 215 I N 3.953 124.368 120.570 -0.258 0.000 2.546 215 I HA 0.012 4.149 4.170 -0.054 0.000 0.255 215 I C 0.991 177.049 176.117 -0.098 0.000 1.163 215 I CA 1.275 62.433 61.300 -0.238 0.000 1.457 215 I CB -0.620 37.212 38.000 -0.280 0.000 1.092 215 I HN 0.644 nan 8.210 nan 0.000 0.434 216 E N -0.053 120.182 120.200 0.059 0.000 2.401 216 E HA 0.379 4.697 4.350 -0.054 0.000 0.280 216 E C -1.201 175.446 176.600 0.078 0.000 1.039 216 E CA -0.445 56.009 56.400 0.090 0.000 0.814 216 E CB 2.133 31.929 29.700 0.160 0.000 1.275 216 E HN 0.076 nan 8.360 nan 0.000 0.448 217 E N -0.074 120.148 120.200 0.036 0.000 2.445 217 E HA 0.803 5.121 4.350 -0.054 0.000 0.273 217 E C -0.845 175.746 176.600 -0.015 0.000 0.961 217 E CA -0.986 55.419 56.400 0.008 0.000 0.807 217 E CB 2.279 31.979 29.700 -0.000 0.000 1.362 217 E HN 0.679 nan 8.360 nan 0.000 0.453 218 G N 0.710 109.484 108.800 -0.043 0.000 2.339 218 G HA2 0.062 3.989 3.960 -0.054 0.000 0.302 218 G HA3 0.062 3.989 3.960 -0.054 0.000 0.302 218 G C -1.478 173.363 174.900 -0.099 0.000 1.425 218 G CA -1.005 44.057 45.100 -0.063 0.000 0.899 218 G HN 0.220 nan 8.290 nan 0.000 0.619 219 K N 1.205 121.552 120.400 -0.088 0.000 2.382 219 K HA 0.200 4.488 4.320 -0.054 0.000 0.275 219 K C -1.394 175.107 176.600 -0.165 0.000 1.009 219 K CA -1.178 55.050 56.287 -0.098 0.000 0.970 219 K CB 1.468 33.928 32.500 -0.066 0.000 0.934 219 K HN 0.080 nan 8.250 nan 0.000 0.479 220 P HA -0.331 nan 4.420 nan 0.000 0.219 220 P C 0.889 178.030 177.300 -0.265 0.000 1.159 220 P CA 1.944 64.855 63.100 -0.316 0.000 0.944 220 P CB 0.083 31.717 31.700 -0.109 0.000 0.792 221 E N -1.244 118.920 120.200 -0.060 0.000 2.150 221 E HA -0.197 4.121 4.350 -0.054 0.000 0.193 221 E C 1.384 177.973 176.600 -0.018 0.000 0.985 221 E CA 1.229 57.640 56.400 0.018 0.000 0.814 221 E CB -0.915 28.796 29.700 0.019 0.000 0.752 221 E HN 0.236 nan 8.360 nan 0.000 0.466 222 D N 1.252 121.613 120.400 -0.064 0.000 2.117 222 D HA -0.124 4.484 4.640 -0.054 0.000 0.198 222 D C 2.093 178.354 176.300 -0.064 0.000 0.982 222 D CA 0.811 54.780 54.000 -0.051 0.000 0.828 222 D CB -0.183 40.586 40.800 -0.052 0.000 0.967 222 D HN 0.209 nan 8.370 nan 0.000 0.464 223 L N -0.407 120.725 121.223 -0.152 0.000 2.072 223 L HA -0.107 4.200 4.340 -0.054 0.000 0.205 223 L C 2.115 178.935 176.870 -0.083 0.000 1.079 223 L CA 0.980 55.723 54.840 -0.162 0.000 0.752 223 L CB -0.122 41.771 42.059 -0.278 0.000 0.906 223 L HN -0.160 nan 8.230 nan 0.000 0.436 224 F N 0.363 120.277 119.950 -0.060 0.000 2.113 224 F HA -0.170 4.323 4.527 -0.058 0.000 0.297 224 F C 2.302 178.055 175.800 -0.078 0.000 1.103 224 F CA 1.199 59.133 58.000 -0.110 0.000 1.248 224 F CB -0.757 38.125 39.000 -0.197 0.000 0.999 224 F HN 0.198 nan 8.300 nan 0.000 0.475 225 D N -0.702 119.778 120.400 0.134 0.000 2.301 225 D HA 0.039 4.646 4.640 -0.054 0.000 0.206 225 D C 0.967 177.291 176.300 0.038 0.000 0.979 225 D CA 0.606 54.645 54.000 0.065 0.000 0.874 225 D CB -0.041 40.786 40.800 0.045 0.000 0.968 225 D HN 0.234 nan 8.370 nan 0.000 0.510 226 R N 1.051 121.567 120.500 0.027 0.000 2.834 226 R HA 0.207 4.514 4.340 -0.054 0.000 0.362 226 R C -2.469 173.840 176.300 0.015 0.000 1.147 226 R CA -1.188 54.921 56.100 0.016 0.000 1.125 226 R CB 1.257 31.561 30.300 0.007 0.000 1.361 226 R HN 0.063 nan 8.270 nan 0.000 0.598 227 P HA -0.102 nan 4.420 nan 0.000 0.262 227 P C -0.140 177.180 177.300 0.033 0.000 1.182 227 P CA 0.380 63.495 63.100 0.025 0.000 0.761 227 P CB 1.240 32.957 31.700 0.028 0.000 0.795 228 Q N 1.374 121.204 119.800 0.051 0.000 2.373 228 Q HA 0.017 4.325 4.340 -0.054 0.000 0.210 228 Q C 0.393 176.442 176.000 0.082 0.000 0.913 228 Q CA 0.858 56.694 55.803 0.055 0.000 0.911 228 Q CB -0.190 28.580 28.738 0.053 0.000 1.040 228 Q HN 0.637 nan 8.270 nan 0.000 0.521 229 H N -0.682 118.404 119.070 0.026 0.000 2.458 229 H HA 0.172 4.696 4.556 -0.054 0.000 0.330 229 H C 0.584 175.936 175.328 0.041 0.000 1.111 229 H CA -0.253 55.822 56.048 0.045 0.000 1.245 229 H CB 1.427 31.242 29.762 0.089 0.000 1.456 229 H HN -0.053 nan 8.280 nan 0.000 0.488 230 E N 2.804 122.870 120.200 -0.224 0.000 2.097 230 E HA -0.188 4.129 4.350 -0.054 0.000 0.196 230 E C 1.666 178.355 176.600 0.148 0.000 1.000 230 E CA 1.479 57.846 56.400 -0.055 0.000 0.804 230 E CB 0.189 29.806 29.700 -0.137 0.000 0.740 230 E HN 0.584 nan 8.360 nan 0.000 0.454 231 R N -0.591 120.179 120.500 0.450 0.000 2.115 231 R HA -0.058 4.250 4.340 -0.054 0.000 0.230 231 R C 2.318 178.757 176.300 0.231 0.000 1.111 231 R CA 1.617 57.977 56.100 0.432 0.000 0.976 231 R CB -0.720 29.920 30.300 0.566 0.000 0.870 231 R HN 0.255 nan 8.270 nan 0.000 0.445 232 T N 1.702 116.296 114.554 0.066 0.000 2.708 232 T HA -0.109 4.208 4.350 -0.054 0.000 0.266 232 T C 1.751 176.368 174.700 -0.139 0.000 1.037 232 T CA 1.329 63.140 62.100 -0.481 0.000 1.146 232 T CB -0.067 68.630 68.868 -0.285 0.000 0.865 232 T HN 0.309 nan 8.240 nan 0.000 0.435 233 K N 1.546 121.946 120.400 0.000 0.000 2.063 233 K HA -0.026 4.261 4.320 -0.054 0.000 0.208 233 K C 2.698 179.324 176.600 0.042 0.000 1.048 233 K CA 1.308 57.612 56.287 0.029 0.000 0.928 233 K CB -0.369 32.150 32.500 0.032 0.000 0.713 233 K HN 0.308 nan 8.250 nan 0.000 0.442 234 A N 1.261 124.126 122.820 0.074 0.000 1.877 234 A HA -0.165 4.122 4.320 -0.054 0.000 0.216 234 A C 2.048 179.697 177.584 0.107 0.000 1.186 234 A CA 1.226 53.316 52.037 0.090 0.000 0.620 234 A CB -0.714 18.362 19.000 0.126 0.000 0.822 234 A HN 0.394 nan 8.150 nan 0.000 0.443 235 F N 0.497 120.446 119.950 -0.003 0.000 2.146 235 F HA -0.094 4.399 4.527 -0.057 0.000 0.298 235 F C 1.861 177.663 175.800 0.003 0.000 1.096 235 F CA 1.547 59.555 58.000 0.013 0.000 1.275 235 F CB -0.144 38.886 39.000 0.050 0.000 1.008 235 F HN 0.127 nan 8.300 nan 0.000 0.480 236 L N 0.249 121.425 121.223 -0.078 0.000 2.083 236 L HA -0.222 4.085 4.340 -0.054 0.000 0.209 236 L C 2.584 179.405 176.870 -0.081 0.000 1.083 236 L CA 1.514 56.341 54.840 -0.021 0.000 0.752 236 L CB -0.925 41.246 42.059 0.186 0.000 0.899 236 L HN 0.339 nan 8.230 nan 0.000 0.433 237 S N -1.159 114.497 115.700 -0.073 0.000 2.607 237 S HA -0.071 4.367 4.470 -0.054 0.000 0.224 237 S C 1.563 176.082 174.600 -0.136 0.000 0.969 237 S CA 0.376 58.536 58.200 -0.067 0.000 0.927 237 S CB -0.131 63.054 63.200 -0.025 0.000 0.772 237 S HN 0.416 nan 8.310 nan 0.000 0.533 238 K N 0.160 120.412 120.400 -0.247 0.000 2.353 238 K HA 0.307 4.595 4.320 -0.054 0.000 0.195 238 K C 0.770 177.120 176.600 -0.416 0.000 1.031 238 K CA 0.258 56.385 56.287 -0.267 0.000 1.079 238 K CB 0.649 33.017 32.500 -0.220 0.000 0.857 238 K HN 0.290 nan 8.250 nan 0.000 0.535 239 V N -0.238 119.317 119.914 -0.598 0.000 3.058 239 V HA 0.187 4.275 4.120 -0.054 0.000 0.233 239 V C 0.343 175.963 176.094 -0.791 0.000 1.255 239 V CA 0.361 62.143 62.300 -0.864 0.000 1.267 239 V CB 0.096 31.026 31.823 -1.489 0.000 1.049 239 V HN -0.049 nan 8.190 nan 0.000 0.486 240 F N 0.000 119.822 119.950 -0.213 0.000 2.286 240 F HA 0.000 4.492 4.527 -0.058 0.000 0.279 240 F CA 0.000 57.901 58.000 -0.165 0.000 1.383 240 F CB 0.000 38.882 39.000 -0.196 0.000 1.145 240 F HN 0.000 nan 8.300 nan 0.000 0.574