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 1qwm_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVNKDVKQTT AFGAPVWDDN NVITAGPRGP VLLQSTWFLE KLAAFDRERI DATA SEQUENCE PERVVHAKGS GAYGTFTVTK DITKYTKAKI FSKVGKKTEC FFRFSTVAGE DATA SEQUENCE RGSADAVRDP RGFAMKYYTE EGNWDLVGNN TPVFFIRDAI KFPDFIHTQK DATA SEQUENCE RDPQTNLPNH DMVWDFWSNV PESLYQVTWV MSDRGIPKSF RHMDGFGSHT DATA SEQUENCE FSLINAKGER FWVKFHFHTM QGVKHLTNEE AAEIRKHDPD SNQRDLFDAI DATA SEQUENCE ARGDYPKWKL SIQVMPEEDA KKYRFHPFDV TKIWYTQDYP LMEVGIVELN DATA SEQUENCE KNPENYFAEV EQAAFTPANV VPGIGYSPDR MLQGRLFSYG DTHRYRLGVN DATA SEQUENCE YPQIPVNKPR CPFHSSSRDG YMQNGYYGSL QNYTPSSLPG YKEDKSARDP DATA SEQUENCE KFNLAHIEKE FEVWNWDYRA DDSDYYTQPG DYYRSLPADE KERLHDTIGE DATA SEQUENCE SLAHVTHKEI VDKQLEHFKK ADPKYAEGVK KALEKHQKMM 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.330 176.300 0.050 0.000 1.140 1 M CA 0.000 55.321 55.300 0.036 0.000 0.988 1 M CB 0.000 32.614 32.600 0.023 0.000 1.302 2 V N -0.260 119.685 119.914 0.053 0.000 2.628 2 V HA 0.752 4.872 4.120 0.000 0.000 0.306 2 V C -1.236 174.880 176.094 0.036 0.000 1.045 2 V CA -0.414 61.915 62.300 0.048 0.000 0.905 2 V CB 1.822 33.678 31.823 0.054 0.000 0.997 2 V HN 0.968 nan 8.190 nan 0.000 0.436 3 N N 2.989 121.708 118.700 0.031 0.000 2.408 3 N HA 0.663 5.403 4.740 0.000 0.000 0.280 3 N C -0.879 174.645 175.510 0.022 0.000 1.002 3 N CA -0.606 52.459 53.050 0.025 0.000 0.907 3 N CB 1.781 40.281 38.487 0.022 0.000 1.161 3 N HN 0.897 nan 8.380 nan 0.000 0.488 4 K N 1.244 121.656 120.400 0.019 0.000 2.525 4 K HA 0.280 4.600 4.320 0.000 0.000 0.254 4 K C -1.693 174.914 176.600 0.011 0.000 0.934 4 K CA -0.734 55.562 56.287 0.016 0.000 0.802 4 K CB 1.298 33.807 32.500 0.016 0.000 1.295 4 K HN 0.322 nan 8.250 nan 0.000 0.433 5 D N 2.885 123.291 120.400 0.009 0.000 2.371 5 D HA 0.182 4.822 4.640 0.000 0.000 0.256 5 D C -0.561 175.740 176.300 0.003 0.000 1.193 5 D CA 0.258 54.261 54.000 0.006 0.000 0.881 5 D CB 1.112 41.916 40.800 0.006 0.000 1.143 5 D HN 0.358 nan 8.370 nan 0.000 0.473 6 V N -0.474 119.439 119.914 -0.001 0.000 2.971 6 V HA 0.461 4.582 4.120 0.000 0.000 0.309 6 V C -0.383 175.703 176.094 -0.015 0.000 1.130 6 V CA -1.231 61.064 62.300 -0.007 0.000 0.964 6 V CB 2.113 33.931 31.823 -0.009 0.000 1.029 6 V HN 0.200 nan 8.190 nan 0.000 0.427 7 K N 2.807 123.196 120.400 -0.019 0.000 2.378 7 K HA 0.258 4.578 4.320 0.000 0.000 0.288 7 K C -0.157 176.412 176.600 -0.051 0.000 1.057 7 K CA 0.015 56.286 56.287 -0.027 0.000 0.971 7 K CB 0.975 33.463 32.500 -0.021 0.000 0.975 7 K HN 0.825 nan 8.250 nan 0.000 0.475 8 Q N 2.573 122.330 119.800 -0.071 0.000 2.304 8 Q HA 0.075 4.415 4.340 0.000 0.000 0.260 8 Q C -0.370 175.515 176.000 -0.193 0.000 0.965 8 Q CA 0.034 55.761 55.803 -0.127 0.000 0.898 8 Q CB 0.845 29.501 28.738 -0.136 0.000 1.196 8 Q HN 0.736 nan 8.270 nan 0.000 0.402 9 T N -0.510 113.901 114.554 -0.237 0.000 2.838 9 T HA 0.512 4.862 4.350 0.000 0.000 0.292 9 T C 0.195 174.644 174.700 -0.420 0.000 1.113 9 T CA -0.465 61.473 62.100 -0.270 0.000 1.008 9 T CB 1.175 69.963 68.868 -0.133 0.000 1.259 9 T HN 0.664 nan 8.240 nan 0.000 0.520 10 T N -1.194 113.151 114.554 -0.348 0.000 2.726 10 T HA 0.473 4.824 4.350 0.000 0.000 0.294 10 T C 1.812 176.433 174.700 -0.132 0.000 1.013 10 T CA -0.156 61.813 62.100 -0.218 0.000 0.996 10 T CB -0.086 68.822 68.868 0.067 0.000 1.016 10 T HN 1.116 nan 8.240 nan 0.000 0.529 11 A N -0.187 122.530 122.820 -0.172 0.000 2.178 11 A HA 0.159 4.480 4.320 0.000 0.000 0.218 11 A C 1.390 178.653 177.584 -0.536 0.000 1.157 11 A CA 0.667 52.459 52.037 -0.408 0.000 0.689 11 A CB -1.040 17.615 19.000 -0.575 0.000 0.787 11 A HN 0.783 nan 8.150 nan 0.000 0.465 12 F N -1.482 118.480 119.950 0.020 0.000 2.639 12 F HA 0.403 4.930 4.527 0.001 0.000 0.302 12 F C 1.687 177.489 175.800 0.003 0.000 1.097 12 F CA 0.452 58.463 58.000 0.018 0.000 1.294 12 F CB 0.363 39.383 39.000 0.033 0.000 1.027 12 F HN 0.284 nan 8.300 nan 0.000 0.550 13 G N 0.739 109.586 108.800 0.079 0.000 2.159 13 G HA2 -0.177 3.783 3.960 0.000 0.000 0.256 13 G HA3 -0.177 3.783 3.960 0.000 0.000 0.256 13 G C 0.290 175.215 174.900 0.041 0.000 0.977 13 G CA -0.118 45.006 45.100 0.039 0.000 0.652 13 G HN 0.638 nan 8.290 nan 0.000 0.531 14 A N 0.631 123.491 122.820 0.066 0.000 2.363 14 A HA 0.721 5.041 4.320 0.000 0.000 0.270 14 A C -1.662 175.922 177.584 0.001 0.000 1.121 14 A CA -1.094 50.979 52.037 0.060 0.000 0.800 14 A CB 0.496 19.561 19.000 0.107 0.000 1.052 14 A HN 0.144 nan 8.150 nan 0.000 0.493 15 P HA 0.140 nan 4.420 nan 0.000 0.265 15 P C -0.537 176.751 177.300 -0.020 0.000 1.193 15 P CA 0.027 63.131 63.100 0.006 0.000 0.765 15 P CB 0.555 32.297 31.700 0.070 0.000 0.823 16 V N 5.455 125.244 119.914 -0.209 0.000 2.461 16 V HA 0.097 4.217 4.120 0.000 0.000 0.275 16 V C 1.036 177.070 176.094 -0.101 0.000 1.047 16 V CA 0.133 62.188 62.300 -0.409 0.000 0.955 16 V CB 0.202 31.599 31.823 -0.709 0.000 0.988 16 V HN 0.785 nan 8.190 nan 0.000 0.471 17 W N 2.361 123.607 121.300 -0.091 0.000 2.975 17 W HA 0.425 5.085 4.660 0.000 0.000 0.316 17 W C -0.051 176.478 176.519 0.017 0.000 1.131 17 W CA -0.204 57.125 57.345 -0.026 0.000 1.624 17 W CB 0.614 30.069 29.460 -0.008 0.000 1.038 17 W HN 0.492 nan 8.180 nan 0.000 0.571 18 D N 1.307 121.654 120.400 -0.089 0.000 2.452 18 D HA 0.048 4.688 4.640 0.000 0.000 0.226 18 D C -0.976 175.348 176.300 0.039 0.000 1.366 18 D CA -0.014 53.990 54.000 0.007 0.000 0.986 18 D CB 1.511 42.336 40.800 0.040 0.000 1.420 18 D HN -0.206 nan 8.370 nan 0.000 0.583 19 D N 2.016 122.475 120.400 0.097 0.000 2.342 19 D HA 0.186 4.826 4.640 0.000 0.000 0.221 19 D C 0.496 176.872 176.300 0.128 0.000 1.101 19 D CA 0.259 54.389 54.000 0.216 0.000 0.837 19 D CB 0.416 41.328 40.800 0.186 0.000 0.938 19 D HN 0.244 nan 8.370 nan 0.000 0.508 20 N N -0.593 118.154 118.700 0.078 0.000 2.266 20 N HA 0.094 4.834 4.740 0.000 0.000 0.217 20 N C -0.547 174.976 175.510 0.022 0.000 1.211 20 N CA -0.026 53.050 53.050 0.043 0.000 0.881 20 N CB 0.710 39.221 38.487 0.039 0.000 1.153 20 N HN 0.057 nan 8.380 nan 0.000 0.489 21 N N 1.310 120.023 118.700 0.022 0.000 2.310 21 N HA 0.207 4.947 4.740 0.000 0.000 0.292 21 N C -0.051 175.445 175.510 -0.023 0.000 1.049 21 N CA -0.319 52.730 53.050 -0.002 0.000 0.849 21 N CB 3.322 41.822 38.487 0.021 0.000 1.532 21 N HN -0.185 nan 8.380 nan 0.000 0.479 22 V N -0.583 119.286 119.914 -0.076 0.000 3.546 22 V HA 0.429 4.549 4.120 0.000 0.000 0.296 22 V C 0.462 176.524 176.094 -0.054 0.000 1.082 22 V CA -0.475 61.754 62.300 -0.118 0.000 1.086 22 V CB 0.410 32.050 31.823 -0.306 0.000 1.174 22 V HN 0.404 nan 8.190 nan 0.000 0.464 23 I N 2.376 122.923 120.570 -0.038 0.000 2.365 23 I HA 0.551 4.721 4.170 0.000 0.000 0.291 23 I C 0.463 176.573 176.117 -0.012 0.000 1.004 23 I CA 0.382 61.697 61.300 0.026 0.000 1.311 23 I CB 0.370 38.417 38.000 0.078 0.000 1.401 23 I HN 1.125 nan 8.210 nan 0.000 0.491 24 T N 1.739 116.296 114.554 0.004 0.000 2.883 24 T HA 0.757 5.107 4.350 0.000 0.000 0.296 24 T C -0.385 174.318 174.700 0.005 0.000 1.117 24 T CA -0.990 61.102 62.100 -0.012 0.000 1.006 24 T CB 1.981 70.833 68.868 -0.027 0.000 1.191 24 T HN 0.612 nan 8.240 nan 0.000 0.508 25 A N 1.165 123.984 122.820 -0.001 0.000 2.666 25 A HA 0.727 5.048 4.320 0.000 0.000 0.312 25 A C 1.171 178.756 177.584 0.002 0.000 1.471 25 A CA 0.247 52.286 52.037 0.004 0.000 1.134 25 A CB -1.477 17.523 19.000 0.001 0.000 1.129 25 A HN 2.250 nan 8.150 nan 0.000 0.539 26 G N 3.481 112.285 108.800 0.007 0.000 2.758 26 G HA2 -0.115 3.845 3.960 0.000 0.000 0.686 26 G HA3 -0.115 3.845 3.960 0.000 0.000 0.686 26 G C -1.307 173.594 174.900 0.003 0.000 1.389 26 G CA -0.256 44.847 45.100 0.005 0.000 0.845 26 G HN 0.462 nan 8.290 nan 0.000 0.572 27 P HA -0.052 nan 4.420 nan 0.000 0.222 27 P C 1.199 178.495 177.300 -0.006 0.000 1.147 27 P CA 1.176 64.277 63.100 0.002 0.000 0.790 27 P CB 0.127 31.829 31.700 0.004 0.000 0.780 28 R N -0.556 119.939 120.500 -0.008 0.000 2.509 28 R HA 0.286 4.626 4.340 0.000 0.000 0.300 28 R C 1.211 177.500 176.300 -0.018 0.000 0.985 28 R CA -0.177 55.915 56.100 -0.014 0.000 1.092 28 R CB 0.628 30.921 30.300 -0.011 0.000 1.237 28 R HN 0.132 nan 8.270 nan 0.000 0.546 29 G N 2.339 111.129 108.800 -0.017 0.000 2.616 29 G HA2 0.250 4.211 3.960 0.000 0.000 0.268 29 G HA3 0.250 4.211 3.960 0.000 0.000 0.268 29 G C -2.184 172.698 174.900 -0.030 0.000 1.213 29 G CA -0.852 44.237 45.100 -0.018 0.000 0.926 29 G HN -0.082 nan 8.290 nan 0.000 0.523 30 P HA 0.180 nan 4.420 nan 0.000 0.272 30 P C -0.225 177.043 177.300 -0.053 0.000 1.230 30 P CA -0.335 62.740 63.100 -0.041 0.000 0.788 30 P CB 0.952 32.635 31.700 -0.029 0.000 0.949 31 V N 2.503 122.369 119.914 -0.081 0.000 2.583 31 V HA 0.127 4.248 4.120 0.000 0.000 0.287 31 V C 0.826 176.876 176.094 -0.074 0.000 1.051 31 V CA -0.322 61.910 62.300 -0.113 0.000 1.010 31 V CB 0.443 32.141 31.823 -0.209 0.000 0.988 31 V HN 0.337 nan 8.190 nan 0.000 0.478 32 L N 4.015 125.207 121.223 -0.052 0.000 2.357 32 L HA 0.277 4.618 4.340 0.000 0.000 0.273 32 L C 1.096 177.968 176.870 0.002 0.000 1.080 32 L CA -0.424 54.410 54.840 -0.011 0.000 0.803 32 L CB 1.019 43.087 42.059 0.015 0.000 1.174 32 L HN 0.542 nan 8.230 nan 0.000 0.443 33 L N 2.232 123.469 121.223 0.024 0.000 2.191 33 L HA -0.196 4.145 4.340 0.000 0.000 0.212 33 L C 2.306 179.220 176.870 0.073 0.000 1.103 33 L CA 1.610 56.481 54.840 0.052 0.000 0.769 33 L CB -0.603 41.484 42.059 0.046 0.000 0.908 33 L HN 0.839 nan 8.230 nan 0.000 0.438 34 Q N -1.444 118.398 119.800 0.070 0.000 2.515 34 Q HA -0.005 4.335 4.340 0.000 0.000 0.214 34 Q C 0.368 176.438 176.000 0.117 0.000 0.971 34 Q CA 0.471 56.330 55.803 0.094 0.000 0.952 34 Q CB -0.543 28.252 28.738 0.095 0.000 0.999 34 Q HN 0.413 nan 8.270 nan 0.000 0.524 35 S N 2.168 117.928 115.700 0.100 0.000 3.716 35 S HA 0.001 4.471 4.470 0.000 0.000 0.254 35 S C 0.972 175.671 174.600 0.165 0.000 1.209 35 S CA 0.420 58.686 58.200 0.110 0.000 1.026 35 S CB 0.192 63.420 63.200 0.047 0.000 1.625 35 S HN 0.562 nan 8.310 nan 0.000 0.500 36 T N -1.033 113.611 114.554 0.150 0.000 2.978 36 T HA -0.075 4.275 4.350 0.000 0.000 0.262 36 T C 1.471 176.280 174.700 0.182 0.000 1.063 36 T CA -0.049 62.144 62.100 0.154 0.000 1.140 36 T CB -0.305 68.657 68.868 0.157 0.000 0.886 36 T HN 0.796 nan 8.240 nan 0.000 0.470 37 W N 1.108 122.391 121.300 -0.027 0.000 2.381 37 W HA -0.136 4.524 4.660 0.000 0.000 0.301 37 W C 1.792 178.289 176.519 -0.036 0.000 1.205 37 W CA 0.524 57.829 57.345 -0.066 0.000 1.285 37 W CB -0.439 28.908 29.460 -0.189 0.000 1.133 37 W HN 0.259 nan 8.180 nan 0.000 0.521 38 F N 1.936 121.659 119.950 -0.377 0.000 2.091 38 F HA -0.297 4.230 4.527 0.001 0.000 0.299 38 F C 2.227 177.821 175.800 -0.343 0.000 1.103 38 F CA 2.558 60.291 58.000 -0.445 0.000 1.228 38 F CB -0.933 37.920 39.000 -0.245 0.000 0.984 38 F HN -0.194 nan 8.300 nan 0.000 0.477 39 L N 0.124 121.175 121.223 -0.288 0.000 2.046 39 L HA -0.208 4.133 4.340 0.000 0.000 0.208 39 L C 2.596 179.273 176.870 -0.321 0.000 1.077 39 L CA 1.955 56.606 54.840 -0.315 0.000 0.747 39 L CB -0.912 41.127 42.059 -0.033 0.000 0.896 39 L HN 0.307 nan 8.230 nan 0.000 0.432 40 E N 0.709 120.785 120.200 -0.206 0.000 2.051 40 E HA -0.289 4.062 4.350 0.000 0.000 0.192 40 E C 2.249 178.655 176.600 -0.324 0.000 0.991 40 E CA 1.402 57.735 56.400 -0.113 0.000 0.799 40 E CB 0.074 29.878 29.700 0.173 0.000 0.748 40 E HN 0.297 nan 8.360 nan 0.000 0.449 41 K N 0.056 119.988 120.400 -0.779 0.000 2.025 41 K HA -0.121 4.199 4.320 0.000 0.000 0.207 41 K C 2.198 178.480 176.600 -0.531 0.000 1.049 41 K CA 0.933 56.676 56.287 -0.908 0.000 0.933 41 K CB 0.021 31.558 32.500 -1.604 0.000 0.714 41 K HN 0.176 nan 8.250 nan 0.000 0.438 42 L N 0.704 121.536 121.223 -0.653 0.000 2.109 42 L HA -0.043 4.298 4.340 0.000 0.000 0.207 42 L C 2.516 179.258 176.870 -0.214 0.000 1.086 42 L CA 1.667 56.234 54.840 -0.456 0.000 0.760 42 L CB -1.256 40.347 42.059 -0.760 0.000 0.910 42 L HN 0.284 nan 8.230 nan 0.000 0.437 43 A N -0.229 122.441 122.820 -0.250 0.000 1.969 43 A HA -0.085 4.235 4.320 0.000 0.000 0.218 43 A C 2.507 180.038 177.584 -0.089 0.000 1.169 43 A CA 1.522 53.481 52.037 -0.130 0.000 0.635 43 A CB -0.409 18.528 19.000 -0.105 0.000 0.810 43 A HN 0.383 nan 8.150 nan 0.000 0.445 44 A N -1.009 121.756 122.820 -0.093 0.000 1.898 44 A HA -0.010 4.311 4.320 0.000 0.000 0.216 44 A C 2.030 179.581 177.584 -0.055 0.000 1.181 44 A CA 1.522 53.520 52.037 -0.065 0.000 0.620 44 A CB -0.717 18.253 19.000 -0.050 0.000 0.819 44 A HN 0.715 nan 8.150 nan 0.000 0.442 45 F N 1.427 121.269 119.950 -0.180 0.000 2.134 45 F HA -0.168 4.359 4.527 0.000 0.000 0.299 45 F C 1.391 177.109 175.800 -0.137 0.000 1.097 45 F CA 2.001 59.904 58.000 -0.160 0.000 1.264 45 F CB -0.194 38.700 39.000 -0.177 0.000 1.001 45 F HN 0.220 nan 8.300 nan 0.000 0.479 46 D N 0.197 120.519 120.400 -0.130 0.000 2.350 46 D HA -0.085 4.556 4.640 0.000 0.000 0.216 46 D C 1.494 177.659 176.300 -0.226 0.000 0.968 46 D CA 0.924 54.805 54.000 -0.200 0.000 0.894 46 D CB -0.200 40.560 40.800 -0.067 0.000 0.909 46 D HN 0.413 nan 8.370 nan 0.000 0.520 47 R N -0.048 120.326 120.500 -0.210 0.000 2.596 47 R HA 0.184 4.524 4.340 0.000 0.000 0.369 47 R C 1.182 177.357 176.300 -0.209 0.000 1.042 47 R CA -0.119 55.877 56.100 -0.173 0.000 1.120 47 R CB 0.624 30.855 30.300 -0.115 0.000 1.353 47 R HN 0.118 nan 8.270 nan 0.000 0.564 48 E N 0.814 120.834 120.200 -0.300 0.000 2.153 48 E HA -0.088 4.262 4.350 0.000 0.000 0.194 48 E C 0.243 176.666 176.600 -0.295 0.000 0.988 48 E CA 0.922 57.116 56.400 -0.342 0.000 0.811 48 E CB 0.239 29.703 29.700 -0.394 0.000 0.746 48 E HN 0.066 nan 8.360 nan 0.000 0.466 49 R N 1.316 121.693 120.500 -0.205 0.000 2.308 49 R HA 0.326 4.667 4.340 0.000 0.000 0.305 49 R C 0.414 176.698 176.300 -0.028 0.000 1.053 49 R CA -0.250 55.800 56.100 -0.084 0.000 0.957 49 R CB 0.494 30.741 30.300 -0.089 0.000 1.022 49 R HN 0.172 nan 8.270 nan 0.000 0.461 50 I N -0.577 120.038 120.570 0.074 0.000 2.863 50 I HA 0.582 4.753 4.170 0.000 0.000 0.311 50 I C -2.061 174.049 176.117 -0.013 0.000 1.026 50 I CA -2.958 58.350 61.300 0.013 0.000 1.077 50 I CB 1.315 39.348 38.000 0.054 0.000 1.262 50 I HN 0.232 nan 8.210 nan 0.000 0.461 51 P HA 0.035 nan 4.420 nan 0.000 0.262 51 P C -0.804 176.495 177.300 -0.003 0.000 1.182 51 P CA 0.010 63.092 63.100 -0.030 0.000 0.761 51 P CB 0.358 32.024 31.700 -0.057 0.000 0.795 52 E N 3.188 123.403 120.200 0.025 0.000 2.409 52 E HA 0.124 4.475 4.350 0.000 0.000 0.257 52 E C -0.398 176.222 176.600 0.034 0.000 1.150 52 E CA -0.727 55.693 56.400 0.032 0.000 0.942 52 E CB 0.581 30.307 29.700 0.043 0.000 0.979 52 E HN 0.277 nan 8.360 nan 0.000 0.447 53 R N 0.201 120.722 120.500 0.035 0.000 2.679 53 R HA -0.024 4.316 4.340 0.000 0.000 0.268 53 R C 1.357 177.686 176.300 0.047 0.000 1.044 53 R CA 0.403 56.527 56.100 0.040 0.000 1.105 53 R CB 0.578 30.914 30.300 0.060 0.000 0.989 53 R HN 0.647 nan 8.270 nan 0.000 0.447 54 V N 0.805 120.741 119.914 0.038 0.000 2.667 54 V HA -0.037 4.083 4.120 0.000 0.000 0.252 54 V C 0.762 176.882 176.094 0.043 0.000 1.065 54 V CA 1.098 63.417 62.300 0.032 0.000 1.083 54 V CB -0.438 31.395 31.823 0.016 0.000 0.692 54 V HN 0.456 nan 8.190 nan 0.000 0.468 55 V N -4.529 115.443 119.914 0.097 0.000 3.130 55 V HA 0.614 4.734 4.120 0.000 0.000 0.310 55 V C 0.299 176.536 176.094 0.240 0.000 1.158 55 V CA -0.557 61.832 62.300 0.148 0.000 1.029 55 V CB 1.199 33.193 31.823 0.286 0.000 1.057 55 V HN 0.537 nan 8.190 nan 0.000 0.436 56 H N 0.314 119.431 119.070 0.078 0.000 2.862 56 H HA -0.211 4.345 4.556 0.000 0.000 0.290 56 H C 1.492 176.858 175.328 0.064 0.000 1.211 56 H CA 0.769 56.864 56.048 0.078 0.000 1.140 56 H CB -1.153 28.647 29.762 0.063 0.000 1.341 56 H HN 1.187 nan 8.280 nan 0.000 0.392 57 A N 0.465 123.362 122.820 0.129 0.000 2.015 57 A HA -0.078 4.243 4.320 0.000 0.000 0.219 57 A C 1.491 179.152 177.584 0.128 0.000 1.163 57 A CA 1.406 53.507 52.037 0.106 0.000 0.646 57 A CB 0.081 19.122 19.000 0.068 0.000 0.806 57 A HN 0.221 nan 8.150 nan 0.000 0.448 58 K N 0.016 120.497 120.400 0.135 0.000 2.263 58 K HA 0.537 4.858 4.320 0.000 0.000 0.272 58 K C -0.066 176.666 176.600 0.220 0.000 1.033 58 K CA 0.576 56.961 56.287 0.164 0.000 0.884 58 K CB 0.710 33.290 32.500 0.134 0.000 1.107 58 K HN 0.318 nan 8.250 nan 0.000 0.460 59 G N 0.784 109.740 108.800 0.261 0.000 2.606 59 G HA2 0.552 4.513 3.960 0.000 0.000 0.300 59 G HA3 0.552 4.513 3.960 0.000 0.000 0.300 59 G C -1.477 173.630 174.900 0.345 0.000 1.360 59 G CA -0.734 44.522 45.100 0.261 0.000 0.783 59 G HN 0.467 nan 8.290 nan 0.000 0.484 60 S N -1.843 113.999 115.700 0.235 0.000 2.564 60 S HA 0.883 5.354 4.470 0.000 0.000 0.274 60 S C -0.168 174.457 174.600 0.042 0.000 1.124 60 S CA -0.121 58.269 58.200 0.317 0.000 0.869 60 S CB 2.010 65.517 63.200 0.513 0.000 1.105 60 S HN 1.483 nan 8.310 nan 0.000 0.472 61 G N 0.124 108.955 108.800 0.051 0.000 2.660 61 G HA2 0.859 4.820 3.960 0.000 0.000 0.294 61 G HA3 0.859 4.820 3.960 0.000 0.000 0.294 61 G C -1.551 173.231 174.900 -0.196 0.000 1.369 61 G CA -0.489 44.437 45.100 -0.291 0.000 0.912 61 G HN 1.032 nan 8.290 nan 0.000 0.479 62 A N -0.304 122.188 122.820 -0.545 0.000 2.612 62 A HA 0.758 5.079 4.320 0.000 0.000 0.293 62 A C -1.835 175.493 177.584 -0.426 0.000 1.075 62 A CA -0.747 51.132 52.037 -0.263 0.000 0.680 62 A CB 0.821 19.767 19.000 -0.089 0.000 1.279 62 A HN 0.679 nan 8.150 nan 0.000 0.411 63 Y N 0.155 120.463 120.300 0.014 0.000 2.354 63 Y HA 0.663 5.213 4.550 0.000 0.000 0.322 63 Y C 1.218 177.041 175.900 -0.129 0.000 1.253 63 Y CA 0.971 59.092 58.100 0.035 0.000 1.272 63 Y CB 1.936 40.467 38.460 0.119 0.000 1.255 63 Y HN 1.093 nan 8.280 nan 0.000 0.500 64 G N -0.434 108.386 108.800 0.033 0.000 2.731 64 G HA2 0.574 4.534 3.960 0.000 0.000 0.309 64 G HA3 0.574 4.534 3.960 0.000 0.000 0.309 64 G C -1.564 173.347 174.900 0.018 0.000 1.273 64 G CA -0.879 44.173 45.100 -0.080 0.000 0.798 64 G HN 0.398 nan 8.290 nan 0.000 0.509 65 T N 0.400 114.971 114.554 0.029 0.000 2.921 65 T HA 0.501 4.852 4.350 0.000 0.000 0.297 65 T C -1.679 173.160 174.700 0.233 0.000 1.013 65 T CA -0.215 61.963 62.100 0.130 0.000 0.990 65 T CB 1.703 70.610 68.868 0.065 0.000 1.023 65 T HN 0.546 nan 8.240 nan 0.000 0.447 66 F N 2.750 122.830 119.950 0.216 0.000 2.420 66 F HA 0.649 5.177 4.527 0.000 0.000 0.342 66 F C -0.213 175.711 175.800 0.207 0.000 1.113 66 F CA -0.243 57.924 58.000 0.279 0.000 1.059 66 F CB 1.217 40.466 39.000 0.414 0.000 1.128 66 F HN 0.414 nan 8.300 nan 0.000 0.475 67 T N 5.999 120.080 114.554 -0.787 0.000 2.809 67 T HA 0.387 4.738 4.350 0.000 0.000 0.284 67 T C -0.817 173.406 174.700 -0.794 0.000 0.992 67 T CA -0.574 61.194 62.100 -0.554 0.000 0.957 67 T CB 1.333 70.074 68.868 -0.212 0.000 0.942 67 T HN 0.401 nan 8.240 nan 0.000 0.439 68 V N 4.256 123.901 119.914 -0.448 0.000 2.529 68 V HA 0.176 4.296 4.120 0.000 0.000 0.292 68 V C 1.678 177.731 176.094 -0.069 0.000 1.028 68 V CA 0.375 62.593 62.300 -0.136 0.000 1.074 68 V CB 0.623 32.516 31.823 0.116 0.000 0.958 68 V HN 1.166 nan 8.190 nan 0.000 0.481 69 T N 0.883 115.423 114.554 -0.022 0.000 2.969 69 T HA 0.271 4.621 4.350 0.000 0.000 0.250 69 T C 0.517 175.230 174.700 0.021 0.000 1.021 69 T CA -0.137 61.963 62.100 -0.000 0.000 1.003 69 T CB 0.482 69.353 68.868 0.004 0.000 1.040 69 T HN 0.455 nan 8.240 nan 0.000 0.492 70 K N 1.533 121.955 120.400 0.036 0.000 2.443 70 K HA 0.443 4.764 4.320 0.000 0.000 0.251 70 K C -1.745 174.874 176.600 0.031 0.000 0.972 70 K CA -0.603 55.701 56.287 0.028 0.000 0.833 70 K CB 2.106 34.619 32.500 0.021 0.000 1.317 70 K HN 0.031 nan 8.250 nan 0.000 0.441 71 D N 2.517 122.927 120.400 0.016 0.000 2.347 71 D HA 0.193 4.833 4.640 0.000 0.000 0.235 71 D C 0.439 176.728 176.300 -0.018 0.000 1.149 71 D CA -0.402 53.603 54.000 0.010 0.000 0.850 71 D CB 0.312 41.110 40.800 -0.003 0.000 1.061 71 D HN 0.532 nan 8.370 nan 0.000 0.487 72 I N 1.005 121.562 120.570 -0.022 0.000 3.856 72 I HA 0.162 4.332 4.170 0.000 0.000 0.330 72 I C 1.458 177.544 176.117 -0.051 0.000 1.546 72 I CA -0.439 60.841 61.300 -0.034 0.000 1.132 72 I CB 0.156 38.124 38.000 -0.053 0.000 1.157 72 I HN 0.154 nan 8.210 nan 0.000 0.440 73 T N -0.750 113.778 114.554 -0.043 0.000 2.946 73 T HA -0.180 4.170 4.350 0.000 0.000 0.271 73 T C 1.662 176.293 174.700 -0.115 0.000 1.104 73 T CA 1.558 63.638 62.100 -0.033 0.000 1.114 73 T CB -0.463 68.404 68.868 -0.002 0.000 0.867 73 T HN 0.719 nan 8.240 nan 0.000 0.513 74 K N 0.097 120.334 120.400 -0.272 0.000 2.209 74 K HA -0.127 4.194 4.320 0.000 0.000 0.204 74 K C 1.491 177.777 176.600 -0.524 0.000 1.048 74 K CA 1.355 57.379 56.287 -0.439 0.000 0.940 74 K CB -0.516 31.573 32.500 -0.686 0.000 0.729 74 K HN 0.529 nan 8.250 nan 0.000 0.451 75 Y N 0.709 120.841 120.300 -0.280 0.000 2.524 75 Y HA 0.141 4.691 4.550 0.001 0.000 0.270 75 Y C 0.891 176.748 175.900 -0.072 0.000 1.094 75 Y CA -0.063 57.777 58.100 -0.433 0.000 1.276 75 Y CB 1.259 39.395 38.460 -0.540 0.000 1.130 75 Y HN 0.002 nan 8.280 nan 0.000 0.536 76 T N 0.282 114.895 114.554 0.097 0.000 2.952 76 T HA 0.225 4.575 4.350 0.000 0.000 0.305 76 T C -0.120 174.635 174.700 0.093 0.000 1.064 76 T CA -0.881 61.289 62.100 0.117 0.000 1.008 76 T CB 1.283 70.238 68.868 0.145 0.000 1.078 76 T HN 0.300 nan 8.240 nan 0.000 0.459 77 K N 2.661 123.102 120.400 0.068 0.000 2.417 77 K HA 0.574 4.895 4.320 0.000 0.000 0.196 77 K C 0.731 177.347 176.600 0.027 0.000 1.023 77 K CA -0.376 55.938 56.287 0.044 0.000 1.122 77 K CB 0.273 32.788 32.500 0.025 0.000 0.850 77 K HN 0.498 nan 8.250 nan 0.000 0.521 78 A N 2.136 124.975 122.820 0.031 0.000 2.546 78 A HA 0.043 4.363 4.320 0.000 0.000 0.243 78 A C 0.789 178.330 177.584 -0.072 0.000 1.063 78 A CA -0.330 51.661 52.037 -0.076 0.000 0.757 78 A CB 0.401 19.279 19.000 -0.204 0.000 0.991 78 A HN 0.165 nan 8.150 nan 0.000 0.503 79 K N 2.398 122.739 120.400 -0.097 0.000 2.147 79 K HA -0.121 4.199 4.320 0.000 0.000 0.205 79 K C 1.634 178.195 176.600 -0.066 0.000 1.049 79 K CA 1.295 57.554 56.287 -0.047 0.000 0.936 79 K CB -0.494 31.991 32.500 -0.026 0.000 0.722 79 K HN 0.855 nan 8.250 nan 0.000 0.446 80 I N 0.010 120.449 120.570 -0.219 0.000 2.423 80 I HA -0.247 3.923 4.170 0.000 0.000 0.254 80 I C 0.605 176.647 176.117 -0.125 0.000 1.151 80 I CA 1.334 62.472 61.300 -0.271 0.000 1.421 80 I CB 0.111 37.754 38.000 -0.595 0.000 1.079 80 I HN -0.073 nan 8.210 nan 0.000 0.431 81 F N -0.112 119.888 119.950 0.082 0.000 2.639 81 F HA 0.181 4.709 4.527 0.001 0.000 0.302 81 F C 2.355 178.198 175.800 0.073 0.000 1.097 81 F CA 0.231 58.300 58.000 0.115 0.000 1.294 81 F CB -0.568 38.472 39.000 0.067 0.000 1.027 81 F HN 0.084 nan 8.300 nan 0.000 0.550 82 S N -1.048 114.765 115.700 0.189 0.000 2.489 82 S HA 0.066 4.536 4.470 0.000 0.000 0.228 82 S C 0.705 175.361 174.600 0.094 0.000 0.995 82 S CA 0.492 58.763 58.200 0.118 0.000 0.934 82 S CB 0.086 63.328 63.200 0.070 0.000 0.771 82 S HN -0.044 nan 8.310 nan 0.000 0.522 83 K N 1.100 121.562 120.400 0.103 0.000 2.498 83 K HA 0.486 4.807 4.320 0.000 0.000 0.254 83 K C -1.202 175.446 176.600 0.080 0.000 0.933 83 K CA -0.700 55.631 56.287 0.074 0.000 0.806 83 K CB 2.265 34.797 32.500 0.054 0.000 1.301 83 K HN 0.017 nan 8.250 nan 0.000 0.432 84 V N 1.358 121.306 119.914 0.056 0.000 2.585 84 V HA 0.216 4.337 4.120 0.000 0.000 0.296 84 V C 1.466 177.577 176.094 0.028 0.000 1.035 84 V CA 1.667 63.992 62.300 0.043 0.000 1.084 84 V CB 0.468 32.308 31.823 0.028 0.000 0.953 84 V HN 1.069 nan 8.190 nan 0.000 0.483 85 G N 3.755 112.562 108.800 0.012 0.000 2.195 85 G HA2 -0.262 3.698 3.960 0.000 0.000 0.246 85 G HA3 -0.262 3.698 3.960 0.000 0.000 0.246 85 G C 0.349 175.254 174.900 0.008 0.000 0.984 85 G CA 0.301 45.401 45.100 0.001 0.000 0.633 85 G HN 0.765 nan 8.290 nan 0.000 0.525 86 K N 1.337 121.755 120.400 0.030 0.000 2.368 86 K HA 0.450 4.770 4.320 0.000 0.000 0.282 86 K C 0.196 176.827 176.600 0.051 0.000 1.035 86 K CA 0.005 56.325 56.287 0.055 0.000 0.973 86 K CB 0.233 32.787 32.500 0.090 0.000 0.957 86 K HN 0.216 nan 8.250 nan 0.000 0.474 87 K N 2.742 123.182 120.400 0.066 0.000 2.221 87 K HA 0.292 4.612 4.320 0.000 0.000 0.258 87 K C -1.015 175.679 176.600 0.156 0.000 0.944 87 K CA -0.758 55.581 56.287 0.088 0.000 0.823 87 K CB 2.134 34.671 32.500 0.061 0.000 1.113 87 K HN 0.527 nan 8.250 nan 0.000 0.431 88 T N 2.072 116.777 114.554 0.252 0.000 2.881 88 T HA 0.172 4.522 4.350 0.000 0.000 0.290 88 T C -0.686 174.212 174.700 0.330 0.000 1.000 88 T CA -0.868 61.408 62.100 0.294 0.000 0.978 88 T CB 1.528 70.616 68.868 0.367 0.000 0.997 88 T HN 0.346 nan 8.240 nan 0.000 0.443 89 E N 1.458 121.832 120.200 0.290 0.000 2.390 89 E HA 0.404 4.755 4.350 0.000 0.000 0.261 89 E C 0.163 177.017 176.600 0.423 0.000 1.076 89 E CA -0.189 56.398 56.400 0.312 0.000 0.905 89 E CB 0.822 30.668 29.700 0.242 0.000 0.984 89 E HN 0.854 nan 8.360 nan 0.000 0.427 90 C N 0.474 119.973 119.300 0.331 0.000 3.323 90 C HA 0.804 5.264 4.460 0.000 0.000 0.324 90 C C -0.992 174.129 174.990 0.218 0.000 1.428 90 C CA -1.168 57.917 59.018 0.111 0.000 1.368 90 C CB 0.892 28.551 27.740 -0.135 0.000 1.731 90 C HN 0.676 nan 8.230 nan 0.000 0.455 91 F N 1.310 121.173 119.950 -0.144 0.000 2.557 91 F HA 0.813 5.340 4.527 0.000 0.000 0.316 91 F C -1.830 173.934 175.800 -0.059 0.000 1.141 91 F CA -1.083 56.794 58.000 -0.204 0.000 0.922 91 F CB 1.321 40.135 39.000 -0.309 0.000 1.194 91 F HN 0.631 nan 8.300 nan 0.000 0.443 92 F N 4.821 123.954 119.950 -1.362 0.000 2.508 92 F HA 0.632 5.159 4.527 0.000 0.000 0.325 92 F C -0.267 174.555 175.800 -1.630 0.000 1.090 92 F CA -1.078 56.097 58.000 -1.375 0.000 0.945 92 F CB 2.051 40.194 39.000 -1.428 0.000 1.156 92 F HN 0.461 nan 8.300 nan 0.000 0.463 93 R N 2.800 122.573 120.500 -1.211 0.000 2.480 93 R HA 0.625 4.965 4.340 0.000 0.000 0.306 93 R C -1.799 173.820 176.300 -1.135 0.000 0.958 93 R CA -0.378 55.153 56.100 -0.948 0.000 0.861 93 R CB 1.019 31.093 30.300 -0.376 0.000 1.171 93 R HN 0.506 nan 8.270 nan 0.000 0.445 94 F N 1.807 121.326 119.950 -0.719 0.000 2.470 94 F HA 0.575 5.102 4.527 0.000 0.000 0.329 94 F C 0.419 175.840 175.800 -0.632 0.000 1.072 94 F CA -0.414 57.033 58.000 -0.920 0.000 0.989 94 F CB 2.225 40.149 39.000 -1.793 0.000 1.193 94 F HN 0.606 nan 8.300 nan 0.000 0.481 95 S N -1.100 114.538 115.700 -0.103 0.000 2.611 95 S HA 0.612 5.082 4.470 0.000 0.000 0.268 95 S C -0.638 174.138 174.600 0.293 0.000 1.156 95 S CA -0.910 57.395 58.200 0.175 0.000 0.817 95 S CB 1.280 64.621 63.200 0.235 0.000 1.122 95 S HN 0.717 nan 8.310 nan 0.000 0.466 96 T N -1.140 113.559 114.554 0.241 0.000 2.914 96 T HA 0.681 5.031 4.350 0.000 0.000 0.313 96 T C 0.898 175.534 174.700 -0.107 0.000 1.137 96 T CA -0.012 62.171 62.100 0.137 0.000 0.946 96 T CB 0.116 69.061 68.868 0.129 0.000 1.558 96 T HN 0.683 nan 8.240 nan 0.000 0.565 97 V N -0.448 119.373 119.914 -0.156 0.000 2.948 97 V HA 0.351 4.472 4.120 0.000 0.000 0.234 97 V C 2.701 178.692 176.094 -0.171 0.000 1.205 97 V CA 0.669 62.753 62.300 -0.359 0.000 1.234 97 V CB -0.816 30.899 31.823 -0.181 0.000 1.020 97 V HN 0.992 nan 8.190 nan 0.000 0.491 98 A N 0.614 123.363 122.820 -0.117 0.000 1.943 98 A HA 0.373 4.694 4.320 0.000 0.000 0.213 98 A C 1.603 179.129 177.584 -0.097 0.000 1.181 98 A CA 0.968 52.919 52.037 -0.143 0.000 0.653 98 A CB -0.861 18.029 19.000 -0.184 0.000 0.833 98 A HN 0.555 nan 8.150 nan 0.000 0.451 99 G N 0.416 109.184 108.800 -0.054 0.000 2.491 99 G HA2 0.402 4.363 3.960 0.000 0.000 0.238 99 G HA3 0.402 4.363 3.960 0.000 0.000 0.238 99 G C -0.248 174.647 174.900 -0.010 0.000 1.277 99 G CA -0.218 44.865 45.100 -0.027 0.000 0.851 99 G HN 0.456 nan 8.290 nan 0.000 0.573 100 E N 0.376 120.570 120.200 -0.010 0.000 2.405 100 E HA 0.257 4.607 4.350 0.000 0.000 0.253 100 E C 1.772 178.390 176.600 0.030 0.000 1.257 100 E CA -0.521 55.883 56.400 0.005 0.000 0.960 100 E CB 0.684 30.379 29.700 -0.007 0.000 1.077 100 E HN 0.479 nan 8.360 nan 0.000 0.512 101 R N 0.112 120.636 120.500 0.041 0.000 2.153 101 R HA -0.184 4.156 4.340 0.000 0.000 0.252 101 R C 1.434 177.761 176.300 0.044 0.000 1.158 101 R CA 1.675 57.808 56.100 0.056 0.000 0.975 101 R CB -0.421 29.918 30.300 0.065 0.000 0.871 101 R HN 0.609 nan 8.270 nan 0.000 0.450 102 G N -0.109 108.706 108.800 0.026 0.000 3.502 102 G HA2 0.048 4.009 3.960 0.000 0.000 0.267 102 G HA3 0.048 4.009 3.960 0.000 0.000 0.267 102 G C 0.046 174.956 174.900 0.017 0.000 1.090 102 G CA -0.150 44.961 45.100 0.018 0.000 0.795 102 G HN 0.289 nan 8.290 nan 0.000 0.535 103 S N -0.084 115.630 115.700 0.022 0.000 2.617 103 S HA 0.684 5.154 4.470 0.000 0.000 0.259 103 S C 0.537 175.154 174.600 0.028 0.000 1.301 103 S CA -0.040 58.171 58.200 0.018 0.000 0.984 103 S CB 1.572 64.780 63.200 0.014 0.000 0.954 103 S HN 0.620 nan 8.310 nan 0.000 0.572 104 A N 0.477 123.311 122.820 0.024 0.000 2.340 104 A HA 0.391 4.711 4.320 0.000 0.000 0.268 104 A C 0.677 178.286 177.584 0.042 0.000 1.100 104 A CA -0.609 51.443 52.037 0.027 0.000 0.803 104 A CB -0.097 18.912 19.000 0.016 0.000 1.043 104 A HN 0.858 nan 8.150 nan 0.000 0.488 105 D N 1.520 121.942 120.400 0.037 0.000 2.117 105 D HA -0.010 4.631 4.640 0.000 0.000 0.198 105 D C 1.155 177.465 176.300 0.016 0.000 0.982 105 D CA 1.944 55.964 54.000 0.033 0.000 0.828 105 D CB -0.115 40.668 40.800 -0.028 0.000 0.967 105 D HN 0.614 nan 8.370 nan 0.000 0.464 106 A N 1.259 124.083 122.820 0.006 0.000 3.078 106 A HA 0.448 4.768 4.320 0.000 0.000 0.279 106 A C 0.246 177.853 177.584 0.039 0.000 1.594 106 A CA -0.399 51.645 52.037 0.011 0.000 1.301 106 A CB -0.546 18.453 19.000 -0.001 0.000 1.162 106 A HN 0.031 nan 8.150 nan 0.000 0.585 107 V N -1.290 118.661 119.914 0.062 0.000 3.074 107 V HA 0.666 4.787 4.120 0.000 0.000 0.314 107 V C -0.055 176.103 176.094 0.106 0.000 1.117 107 V CA -1.442 60.902 62.300 0.074 0.000 1.014 107 V CB 1.612 33.473 31.823 0.063 0.000 1.057 107 V HN 0.620 nan 8.190 nan 0.000 0.438 108 R N 1.445 122.015 120.500 0.116 0.000 2.202 108 R HA 0.612 4.952 4.340 0.000 0.000 0.334 108 R C -1.281 175.123 176.300 0.173 0.000 1.036 108 R CA 0.117 56.309 56.100 0.154 0.000 0.878 108 R CB 0.183 30.581 30.300 0.162 0.000 1.067 108 R HN 1.018 nan 8.270 nan 0.000 0.457 109 D N 3.767 124.294 120.400 0.211 0.000 2.728 109 D HA 0.253 4.894 4.640 0.000 0.000 0.249 109 D C -2.865 173.611 176.300 0.294 0.000 1.225 109 D CA -1.274 52.867 54.000 0.235 0.000 0.748 109 D CB 2.047 42.944 40.800 0.161 0.000 1.326 109 D HN 0.220 nan 8.370 nan 0.000 0.426 110 P HA 0.322 nan 4.420 nan 0.000 0.270 110 P C -0.688 176.811 177.300 0.332 0.000 1.223 110 P CA -0.385 62.935 63.100 0.367 0.000 0.785 110 P CB 0.504 32.466 31.700 0.436 0.000 0.923 111 R N 1.068 121.792 120.500 0.373 0.000 2.445 111 R HA 0.520 4.860 4.340 0.000 0.000 0.308 111 R C 0.467 177.003 176.300 0.394 0.000 0.961 111 R CA -0.709 55.621 56.100 0.382 0.000 0.862 111 R CB 1.216 31.777 30.300 0.435 0.000 1.144 111 R HN 0.615 nan 8.270 nan 0.000 0.447 112 G N 1.101 110.145 108.800 0.407 0.000 2.491 112 G HA2 0.245 4.205 3.960 0.000 0.000 0.242 112 G HA3 0.245 4.205 3.960 0.000 0.000 0.242 112 G C -0.863 174.076 174.900 0.066 0.000 1.266 112 G CA -0.044 45.195 45.100 0.231 0.000 0.844 112 G HN 0.465 nan 8.290 nan 0.000 0.571 113 F N 2.184 121.956 119.950 -0.296 0.000 2.646 113 F HA 0.553 5.080 4.527 0.001 0.000 0.336 113 F C 0.419 175.674 175.800 -0.908 0.000 1.437 113 F CA -1.089 56.620 58.000 -0.485 0.000 1.142 113 F CB 0.621 39.431 39.000 -0.317 0.000 1.530 113 F HN 0.649 nan 8.300 nan 0.000 0.591 114 A N 4.449 126.645 122.820 -1.041 0.000 2.289 114 A HA 0.781 5.101 4.320 0.000 0.000 0.298 114 A C -0.500 176.101 177.584 -1.638 0.000 1.208 114 A CA -0.243 50.951 52.037 -1.406 0.000 0.845 114 A CB 0.424 18.252 19.000 -1.953 0.000 1.125 114 A HN 0.588 nan 8.150 nan 0.000 0.517 115 M N 2.397 121.193 119.600 -1.340 0.000 2.395 115 M HA 0.419 4.900 4.480 0.000 0.000 0.307 115 M C -0.406 175.453 176.300 -0.736 0.000 1.091 115 M CA -0.220 54.266 55.300 -1.358 0.000 0.919 115 M CB 2.499 34.040 32.600 -1.765 0.000 1.662 115 M HN 0.672 nan 8.290 nan 0.000 0.440 116 K N 2.912 122.973 120.400 -0.564 0.000 2.450 116 K HA 0.481 4.802 4.320 0.000 0.000 0.257 116 K C -2.103 174.043 176.600 -0.757 0.000 0.953 116 K CA -0.401 55.579 56.287 -0.512 0.000 0.844 116 K CB 1.169 33.416 32.500 -0.421 0.000 1.103 116 K HN 0.623 nan 8.250 nan 0.000 0.429 117 Y N 2.942 123.019 120.300 -0.372 0.000 2.331 117 Y HA 0.243 4.794 4.550 0.001 0.000 0.338 117 Y C -0.638 175.171 175.900 -0.151 0.000 0.976 117 Y CA -0.764 57.221 58.100 -0.192 0.000 1.137 117 Y CB 0.973 39.398 38.460 -0.060 0.000 1.172 117 Y HN 0.426 nan 8.280 nan 0.000 0.478 118 Y N 2.185 122.593 120.300 0.181 0.000 2.632 118 Y HA 0.175 4.725 4.550 0.000 0.000 0.336 118 Y C 1.002 176.970 175.900 0.112 0.000 1.237 118 Y CA -0.956 57.208 58.100 0.106 0.000 1.595 118 Y CB -0.249 38.251 38.460 0.067 0.000 1.508 118 Y HN 0.545 nan 8.280 nan 0.000 0.480 119 T N -2.424 112.259 114.554 0.214 0.000 2.824 119 T HA 0.118 4.468 4.350 0.000 0.000 0.277 119 T C 1.185 175.949 174.700 0.106 0.000 0.975 119 T CA -0.570 61.614 62.100 0.138 0.000 0.966 119 T CB 1.112 70.020 68.868 0.067 0.000 1.054 119 T HN 0.712 nan 8.240 nan 0.000 0.533 120 E N -0.347 119.895 120.200 0.070 0.000 2.478 120 E HA -0.043 4.308 4.350 0.000 0.000 0.198 120 E C 0.775 177.406 176.600 0.051 0.000 1.046 120 E CA 0.690 57.126 56.400 0.060 0.000 0.870 120 E CB -0.029 29.699 29.700 0.046 0.000 0.818 120 E HN 0.812 nan 8.360 nan 0.000 0.527 121 E N 0.634 120.856 120.200 0.038 0.000 2.869 121 E HA 0.300 4.651 4.350 0.000 0.000 0.207 121 E C -0.201 176.421 176.600 0.038 0.000 0.986 121 E CA -0.039 56.380 56.400 0.031 0.000 1.131 121 E CB 1.281 30.982 29.700 0.001 0.000 1.098 121 E HN 0.353 nan 8.360 nan 0.000 0.459 122 G N 1.296 110.133 108.800 0.061 0.000 2.406 122 G HA2 -0.160 3.800 3.960 0.000 0.000 0.680 122 G HA3 -0.160 3.800 3.960 0.000 0.000 0.680 122 G C -1.066 173.886 174.900 0.087 0.000 1.338 122 G CA -1.188 43.951 45.100 0.065 0.000 0.941 122 G HN 0.058 nan 8.290 nan 0.000 0.633 123 N N -0.118 118.622 118.700 0.067 0.000 2.442 123 N HA 0.361 5.101 4.740 0.000 0.000 0.265 123 N C -0.518 175.062 175.510 0.117 0.000 1.138 123 N CA -0.112 52.969 53.050 0.051 0.000 0.956 123 N CB 0.837 39.297 38.487 -0.043 0.000 1.067 123 N HN 0.593 nan 8.380 nan 0.000 0.474 124 W N 3.717 124.976 121.300 -0.069 0.000 2.308 124 W HA 0.281 4.942 4.660 0.001 0.000 0.311 124 W C -1.004 175.481 176.519 -0.056 0.000 1.088 124 W CA -0.952 56.351 57.345 -0.071 0.000 1.309 124 W CB 0.237 29.627 29.460 -0.117 0.000 1.229 124 W HN 0.356 nan 8.180 nan 0.000 0.427 125 D N 6.126 126.465 120.400 -0.102 0.000 2.274 125 D HA 0.178 4.818 4.640 0.000 0.000 0.239 125 D C -0.909 175.073 176.300 -0.530 0.000 1.104 125 D CA -0.298 53.535 54.000 -0.279 0.000 0.840 125 D CB 1.768 42.533 40.800 -0.058 0.000 1.100 125 D HN 0.331 nan 8.370 nan 0.000 0.477 126 L N 3.873 124.607 121.223 -0.814 0.000 2.301 126 L HA 0.255 4.595 4.340 0.000 0.000 0.278 126 L C -0.975 175.517 176.870 -0.630 0.000 1.022 126 L CA -0.717 53.642 54.840 -0.803 0.000 0.854 126 L CB 1.424 42.779 42.059 -1.172 0.000 1.226 126 L HN 0.078 nan 8.230 nan 0.000 0.429 127 V N 5.906 125.556 119.914 -0.441 0.000 2.267 127 V HA 0.562 4.682 4.120 0.000 0.000 0.254 127 V C 1.062 176.949 176.094 -0.345 0.000 1.144 127 V CA -0.053 61.972 62.300 -0.458 0.000 0.992 127 V CB -0.115 31.445 31.823 -0.438 0.000 1.199 127 V HN 0.834 nan 8.190 nan 0.000 0.493 128 G N 2.997 111.560 108.800 -0.396 0.000 2.531 128 G HA2 0.562 4.522 3.960 0.000 0.000 0.313 128 G HA3 0.562 4.522 3.960 0.000 0.000 0.313 128 G C -0.593 174.220 174.900 -0.145 0.000 1.238 128 G CA -0.512 44.435 45.100 -0.255 0.000 0.994 128 G HN 0.503 nan 8.290 nan 0.000 0.493 129 N N -1.104 117.568 118.700 -0.045 0.000 2.629 129 N HA 0.205 4.946 4.740 0.000 0.000 0.279 129 N C 0.124 175.742 175.510 0.180 0.000 1.344 129 N CA -0.766 52.349 53.050 0.107 0.000 0.789 129 N CB 1.482 40.033 38.487 0.107 0.000 1.508 129 N HN 0.512 nan 8.380 nan 0.000 0.516 130 N N -0.824 118.068 118.700 0.319 0.000 2.375 130 N HA 0.006 4.746 4.740 0.000 0.000 0.220 130 N C -0.598 175.198 175.510 0.477 0.000 1.170 130 N CA 0.032 53.357 53.050 0.458 0.000 0.833 130 N CB -0.106 38.699 38.487 0.531 0.000 1.069 130 N HN 0.403 nan 8.380 nan 0.000 0.479 131 T N -0.595 113.968 114.554 0.015 0.000 2.956 131 T HA 0.350 4.700 4.350 0.000 0.000 0.312 131 T C -2.578 171.322 174.700 -1.334 0.000 1.151 131 T CA -1.439 60.031 62.100 -1.051 0.000 1.024 131 T CB 2.205 70.376 68.868 -1.163 0.000 1.140 131 T HN -0.172 nan 8.240 nan 0.000 0.473 132 P HA 0.135 nan 4.420 nan 0.000 0.236 132 P C 0.522 177.237 177.300 -0.975 0.000 1.177 132 P CA 0.410 62.630 63.100 -1.468 0.000 0.773 132 P CB -0.052 30.773 31.700 -1.458 0.000 0.878 133 V N -4.576 114.716 119.914 -1.036 0.000 3.155 133 V HA 0.705 4.825 4.120 0.000 0.000 0.313 133 V C -0.760 175.028 176.094 -0.510 0.000 1.162 133 V CA -1.358 60.475 62.300 -0.778 0.000 1.048 133 V CB 2.130 33.352 31.823 -1.002 0.000 1.092 133 V HN -0.118 nan 8.190 nan 0.000 0.447 134 F N -0.814 118.797 119.950 -0.565 0.000 2.664 134 F HA 0.642 5.169 4.527 0.000 0.000 0.329 134 F C 0.534 176.065 175.800 -0.449 0.000 1.090 134 F CA -0.966 56.751 58.000 -0.472 0.000 0.978 134 F CB 2.173 41.042 39.000 -0.219 0.000 1.378 134 F HN 0.489 nan 8.300 nan 0.000 0.495 135 F N 2.070 121.459 119.950 -0.935 0.000 2.407 135 F HA 0.086 4.614 4.527 0.001 0.000 0.299 135 F C 0.561 176.170 175.800 -0.318 0.000 1.097 135 F CA 0.651 58.232 58.000 -0.698 0.000 1.422 135 F CB -0.208 38.117 39.000 -1.127 0.000 1.067 135 F HN 0.100 nan 8.300 nan 0.000 0.539 136 I N -2.173 118.446 120.570 0.081 0.000 3.042 136 I HA 0.499 4.669 4.170 0.000 0.000 0.310 136 I C 0.475 176.651 176.117 0.098 0.000 1.117 136 I CA -1.102 60.273 61.300 0.125 0.000 1.003 136 I CB 2.367 40.532 38.000 0.275 0.000 1.228 136 I HN -0.066 nan 8.210 nan 0.000 0.443 137 R N 0.224 120.712 120.500 -0.019 0.000 2.531 137 R HA 0.387 4.728 4.340 0.000 0.000 0.316 137 R C -0.777 175.549 176.300 0.044 0.000 0.955 137 R CA -0.322 55.734 56.100 -0.073 0.000 1.120 137 R CB 0.493 30.567 30.300 -0.376 0.000 1.361 137 R HN 0.700 nan 8.270 nan 0.000 0.534 138 D N 0.528 120.986 120.400 0.096 0.000 2.696 138 D HA 0.311 4.952 4.640 0.000 0.000 0.251 138 D C 0.532 176.932 176.300 0.168 0.000 1.188 138 D CA -0.357 53.742 54.000 0.164 0.000 0.876 138 D CB 2.254 43.166 40.800 0.188 0.000 1.334 138 D HN 0.060 nan 8.370 nan 0.000 0.540 139 A N 4.272 127.176 122.820 0.140 0.000 2.084 139 A HA -0.172 4.148 4.320 0.000 0.000 0.221 139 A C 2.125 179.813 177.584 0.173 0.000 1.161 139 A CA 0.849 52.969 52.037 0.138 0.000 0.653 139 A CB -0.489 18.551 19.000 0.067 0.000 0.802 139 A HN 0.767 nan 8.150 nan 0.000 0.457 140 I N -1.169 119.487 120.570 0.144 0.000 2.567 140 I HA -0.197 3.973 4.170 0.000 0.000 0.257 140 I C 1.352 177.561 176.117 0.153 0.000 1.184 140 I CA 1.184 62.561 61.300 0.127 0.000 1.451 140 I CB 0.055 38.110 38.000 0.091 0.000 1.089 140 I HN 0.106 nan 8.210 nan 0.000 0.441 141 K N -0.085 120.440 120.400 0.208 0.000 2.459 141 K HA -0.047 4.273 4.320 0.000 0.000 0.193 141 K C 1.617 178.374 176.600 0.261 0.000 1.030 141 K CA 0.512 56.952 56.287 0.254 0.000 1.026 141 K CB -0.496 32.209 32.500 0.341 0.000 0.809 141 K HN 0.312 nan 8.250 nan 0.000 0.504 142 F N 2.803 122.825 119.950 0.121 0.000 2.095 142 F HA -0.134 4.394 4.527 0.001 0.000 0.298 142 F C -0.915 174.869 175.800 -0.027 0.000 1.104 142 F CA 1.374 59.449 58.000 0.126 0.000 1.232 142 F CB -0.568 38.496 39.000 0.107 0.000 0.987 142 F HN 0.056 nan 8.300 nan 0.000 0.475 143 P HA -0.137 nan 4.420 nan 0.000 0.218 143 P C 1.008 177.882 177.300 -0.710 0.000 1.149 143 P CA 1.727 64.552 63.100 -0.457 0.000 0.817 143 P CB -0.076 31.419 31.700 -0.341 0.000 0.785 144 D N -1.038 119.127 120.400 -0.392 0.000 2.084 144 D HA -0.170 4.470 4.640 0.000 0.000 0.194 144 D C 1.851 177.732 176.300 -0.697 0.000 0.990 144 D CA 1.083 54.865 54.000 -0.364 0.000 0.826 144 D CB -0.858 39.939 40.800 -0.005 0.000 0.971 144 D HN 0.196 nan 8.370 nan 0.000 0.453 145 F N 1.651 121.002 119.950 -0.999 0.000 2.102 145 F HA -0.202 4.325 4.527 0.001 0.000 0.298 145 F C 2.174 177.439 175.800 -0.892 0.000 1.105 145 F CA 1.050 58.232 58.000 -1.364 0.000 1.239 145 F CB 0.034 38.539 39.000 -0.825 0.000 0.991 145 F HN -0.191 nan 8.300 nan 0.000 0.474 146 I N 0.617 120.555 120.570 -1.054 0.000 2.226 146 I HA -0.290 3.880 4.170 0.000 0.000 0.245 146 I C 2.378 178.118 176.117 -0.629 0.000 1.100 146 I CA 1.662 62.379 61.300 -0.972 0.000 1.374 146 I CB -1.802 35.703 38.000 -0.825 0.000 1.057 146 I HN 0.339 nan 8.210 nan 0.000 0.413 147 H N 0.396 119.127 119.070 -0.566 0.000 2.352 147 H HA -0.171 4.386 4.556 0.001 0.000 0.299 147 H C 2.245 177.287 175.328 -0.477 0.000 1.097 147 H CA 1.900 57.694 56.048 -0.422 0.000 1.311 147 H CB 0.059 29.638 29.762 -0.305 0.000 1.377 147 H HN 0.435 nan 8.280 nan 0.000 0.504 148 T N -1.071 113.187 114.554 -0.493 0.000 2.962 148 T HA -0.111 4.239 4.350 0.000 0.000 0.270 148 T C 1.749 176.064 174.700 -0.641 0.000 1.088 148 T CA 0.735 62.512 62.100 -0.539 0.000 1.127 148 T CB 0.090 68.600 68.868 -0.597 0.000 0.883 148 T HN 0.266 nan 8.240 nan 0.000 0.493 149 Q N 0.441 119.765 119.800 -0.792 0.000 2.424 149 Q HA 0.281 4.622 4.340 0.000 0.000 0.204 149 Q C 1.092 176.803 176.000 -0.482 0.000 0.933 149 Q CA 0.543 55.903 55.803 -0.739 0.000 0.929 149 Q CB 0.347 28.522 28.738 -0.939 0.000 1.037 149 Q HN 0.632 nan 8.270 nan 0.000 0.511 150 K N 0.086 120.243 120.400 -0.406 0.000 2.660 150 K HA 0.386 4.707 4.320 0.000 0.000 0.262 150 K C 0.147 176.600 176.600 -0.245 0.000 0.981 150 K CA -0.633 55.483 56.287 -0.284 0.000 1.532 150 K CB 0.648 33.005 32.500 -0.240 0.000 2.490 150 K HN -0.166 nan 8.250 nan 0.000 0.886 151 R N 1.422 121.801 120.500 -0.202 0.000 2.540 151 R HA 0.139 4.479 4.340 0.000 0.000 0.287 151 R C -0.673 175.526 176.300 -0.168 0.000 0.980 151 R CA -0.646 55.353 56.100 -0.169 0.000 0.966 151 R CB 0.946 31.166 30.300 -0.133 0.000 1.106 151 R HN 0.531 nan 8.270 nan 0.000 0.480 152 D N 3.462 123.780 120.400 -0.138 0.000 2.488 152 D HA -0.026 4.615 4.640 0.000 0.000 0.238 152 D C -1.312 174.918 176.300 -0.118 0.000 1.138 152 D CA -1.136 52.792 54.000 -0.119 0.000 0.873 152 D CB 1.151 41.902 40.800 -0.081 0.000 1.183 152 D HN 0.279 nan 8.370 nan 0.000 0.458 153 P HA -0.143 nan 4.420 nan 0.000 0.223 153 P C 1.034 178.281 177.300 -0.087 0.000 1.151 153 P CA 1.077 64.101 63.100 -0.126 0.000 0.787 153 P CB 0.371 31.987 31.700 -0.141 0.000 0.788 154 Q N 0.406 120.165 119.800 -0.068 0.000 2.287 154 Q HA -0.028 4.312 4.340 0.000 0.000 0.201 154 Q C 2.002 177.975 176.000 -0.045 0.000 0.946 154 Q CA 1.573 57.347 55.803 -0.049 0.000 0.868 154 Q CB -0.203 28.513 28.738 -0.036 0.000 0.967 154 Q HN 0.183 nan 8.270 nan 0.000 0.516 155 T N -2.362 112.165 114.554 -0.046 0.000 3.081 155 T HA 0.084 4.434 4.350 0.000 0.000 0.255 155 T C 0.672 175.345 174.700 -0.045 0.000 1.113 155 T CA 0.606 62.683 62.100 -0.038 0.000 1.082 155 T CB -0.060 68.790 68.868 -0.029 0.000 0.939 155 T HN 0.489 nan 8.240 nan 0.000 0.506 156 N N 0.149 118.813 118.700 -0.060 0.000 2.708 156 N HA -0.123 4.617 4.740 0.000 0.000 0.251 156 N C -0.865 174.605 175.510 -0.067 0.000 1.123 156 N CA 0.532 53.542 53.050 -0.067 0.000 0.739 156 N CB -1.943 36.511 38.487 -0.055 0.000 1.113 156 N HN 0.654 nan 8.380 nan 0.000 0.561 157 L N -0.247 120.936 121.223 -0.068 0.000 2.330 157 L HA 0.646 4.987 4.340 0.000 0.000 0.271 157 L C -1.829 174.982 176.870 -0.098 0.000 1.013 157 L CA -2.095 52.705 54.840 -0.067 0.000 0.816 157 L CB 1.332 43.367 42.059 -0.041 0.000 1.287 157 L HN -0.129 nan 8.230 nan 0.000 0.435 158 P HA 0.029 nan 4.420 nan 0.000 0.268 158 P C -1.148 176.053 177.300 -0.166 0.000 1.208 158 P CA -0.111 62.880 63.100 -0.183 0.000 0.777 158 P CB 0.412 31.982 31.700 -0.215 0.000 0.875 159 N N 0.755 119.328 118.700 -0.213 0.000 2.558 159 N HA 0.108 4.848 4.740 0.000 0.000 0.285 159 N C 0.334 175.770 175.510 -0.122 0.000 1.112 159 N CA -0.270 52.716 53.050 -0.107 0.000 0.857 159 N CB 0.264 38.706 38.487 -0.076 0.000 1.376 159 N HN 0.256 nan 8.380 nan 0.000 0.526 160 H N 1.117 120.179 119.070 -0.013 0.000 2.421 160 H HA -0.036 4.520 4.556 0.000 0.000 0.298 160 H C 0.680 176.121 175.328 0.188 0.000 1.087 160 H CA 1.532 57.641 56.048 0.102 0.000 1.330 160 H CB 0.537 30.433 29.762 0.223 0.000 1.388 160 H HN 0.549 nan 8.280 nan 0.000 0.526 161 D N 0.208 120.765 120.400 0.262 0.000 2.104 161 D HA -0.167 4.473 4.640 0.000 0.000 0.194 161 D C 2.103 178.490 176.300 0.145 0.000 0.994 161 D CA 1.222 55.370 54.000 0.247 0.000 0.830 161 D CB -0.214 40.729 40.800 0.239 0.000 0.959 161 D HN 0.397 nan 8.370 nan 0.000 0.452 162 M N 0.091 119.704 119.600 0.021 0.000 2.086 162 M HA -0.144 4.336 4.480 0.000 0.000 0.261 162 M C 2.416 178.612 176.300 -0.173 0.000 1.067 162 M CA 0.908 56.164 55.300 -0.072 0.000 1.116 162 M CB -0.434 32.070 32.600 -0.159 0.000 1.348 162 M HN -0.102 nan 8.290 nan 0.000 0.407 163 V N -0.569 119.146 119.914 -0.332 0.000 2.252 163 V HA -0.285 3.835 4.120 0.000 0.000 0.249 163 V C 1.830 177.525 176.094 -0.666 0.000 1.056 163 V CA 2.280 64.131 62.300 -0.750 0.000 1.022 163 V CB -0.738 30.554 31.823 -0.885 0.000 0.641 163 V HN 0.569 nan 8.190 nan 0.000 0.445 164 W N -0.535 120.737 121.300 -0.047 0.000 2.576 164 W HA 0.017 4.677 4.660 0.000 0.000 0.270 164 W C 2.283 178.881 176.519 0.133 0.000 1.255 164 W CA 0.665 58.101 57.345 0.152 0.000 1.314 164 W CB -0.322 29.270 29.460 0.220 0.000 1.101 164 W HN 0.253 nan 8.180 nan 0.000 0.595 165 D N 0.254 120.807 120.400 0.254 0.000 2.116 165 D HA -0.278 4.363 4.640 0.000 0.000 0.193 165 D C 1.820 178.205 176.300 0.141 0.000 0.998 165 D CA 1.499 55.596 54.000 0.161 0.000 0.836 165 D CB -0.502 40.356 40.800 0.097 0.000 0.951 165 D HN 0.112 nan 8.370 nan 0.000 0.449 166 F N -0.323 119.601 119.950 -0.044 0.000 2.060 166 F HA -0.132 4.395 4.527 0.000 0.000 0.295 166 F C 2.023 177.880 175.800 0.095 0.000 1.120 166 F CA 1.416 59.388 58.000 -0.045 0.000 1.205 166 F CB -0.335 38.556 39.000 -0.181 0.000 0.986 166 F HN 0.032 nan 8.300 nan 0.000 0.470 167 W N 0.906 122.294 121.300 0.147 0.000 2.342 167 W HA -0.181 4.480 4.660 0.001 0.000 0.297 167 W C 3.045 179.589 176.519 0.041 0.000 1.213 167 W CA 1.718 59.094 57.345 0.051 0.000 1.251 167 W CB -1.812 27.669 29.460 0.035 0.000 1.136 167 W HN 0.269 nan 8.180 nan 0.000 0.526 168 S N -0.447 115.480 115.700 0.378 0.000 2.423 168 S HA -0.110 4.360 4.470 0.000 0.000 0.231 168 S C 1.418 176.139 174.600 0.201 0.000 1.014 168 S CA 1.065 59.456 58.200 0.318 0.000 0.965 168 S CB -0.604 62.741 63.200 0.242 0.000 0.785 168 S HN 0.233 nan 8.310 nan 0.000 0.495 169 N N 0.740 119.450 118.700 0.017 0.000 2.336 169 N HA 0.152 4.892 4.740 0.000 0.000 0.189 169 N C -0.545 174.817 175.510 -0.246 0.000 1.113 169 N CA 0.345 53.337 53.050 -0.096 0.000 0.858 169 N CB 0.932 39.346 38.487 -0.122 0.000 0.970 169 N HN 0.273 nan 8.380 nan 0.000 0.471 170 V N 3.175 122.891 119.914 -0.329 0.000 2.320 170 V HA 0.183 4.303 4.120 0.000 0.000 0.257 170 V C -1.691 174.135 176.094 -0.447 0.000 0.996 170 V CA -0.957 61.082 62.300 -0.435 0.000 0.928 170 V CB 1.718 33.160 31.823 -0.635 0.000 1.169 170 V HN -0.031 nan 8.190 nan 0.000 0.475 171 P HA -0.141 nan 4.420 nan 0.000 0.223 171 P C 1.378 178.190 177.300 -0.814 0.000 1.151 171 P CA 0.967 63.508 63.100 -0.931 0.000 0.787 171 P CB 0.411 31.378 31.700 -1.221 0.000 0.788 172 E N 1.298 121.033 120.200 -0.775 0.000 2.331 172 E HA -0.155 4.195 4.350 0.000 0.000 0.199 172 E C 1.565 178.032 176.600 -0.222 0.000 1.008 172 E CA 1.610 57.819 56.400 -0.318 0.000 0.843 172 E CB -1.243 28.349 29.700 -0.179 0.000 0.761 172 E HN 0.360 nan 8.360 nan 0.000 0.507 173 S N 0.597 116.153 115.700 -0.240 0.000 2.547 173 S HA -0.097 4.373 4.470 0.000 0.000 0.235 173 S C 1.898 176.372 174.600 -0.210 0.000 0.980 173 S CA 0.637 58.725 58.200 -0.186 0.000 0.941 173 S CB -0.429 62.711 63.200 -0.099 0.000 0.763 173 S HN 0.217 nan 8.310 nan 0.000 0.532 174 L N 0.685 121.818 121.223 -0.150 0.000 2.083 174 L HA -0.021 4.320 4.340 0.000 0.000 0.209 174 L C 2.262 179.195 176.870 0.105 0.000 1.083 174 L CA 1.699 56.530 54.840 -0.014 0.000 0.752 174 L CB -1.160 40.926 42.059 0.045 0.000 0.899 174 L HN 0.345 nan 8.230 nan 0.000 0.433 175 Y N 0.205 120.455 120.300 -0.083 0.000 2.097 175 Y HA -0.295 4.256 4.550 0.000 0.000 0.282 175 Y C 2.781 178.561 175.900 -0.199 0.000 1.152 175 Y CA 2.161 60.208 58.100 -0.088 0.000 1.136 175 Y CB -0.699 37.668 38.460 -0.155 0.000 0.975 175 Y HN 0.404 nan 8.280 nan 0.000 0.498 176 Q N -0.164 119.486 119.800 -0.250 0.000 2.167 176 Q HA -0.083 4.257 4.340 0.000 0.000 0.202 176 Q C 2.210 177.942 176.000 -0.446 0.000 0.970 176 Q CA 1.596 57.023 55.803 -0.627 0.000 0.855 176 Q CB -0.629 27.268 28.738 -1.401 0.000 0.911 176 Q HN 0.338 nan 8.270 nan 0.000 0.438 177 V N 0.027 119.762 119.914 -0.299 0.000 2.287 177 V HA -0.300 3.821 4.120 0.000 0.000 0.248 177 V C 2.091 178.275 176.094 0.151 0.000 1.053 177 V CA 2.276 64.471 62.300 -0.174 0.000 1.027 177 V CB -0.925 30.709 31.823 -0.317 0.000 0.646 177 V HN 0.461 nan 8.190 nan 0.000 0.447 178 T N -1.092 113.632 114.554 0.284 0.000 2.777 178 T HA -0.223 4.128 4.350 0.000 0.000 0.266 178 T C 1.551 176.494 174.700 0.405 0.000 1.040 178 T CA 1.576 63.937 62.100 0.436 0.000 1.141 178 T CB -0.314 68.891 68.868 0.561 0.000 0.868 178 T HN 0.679 nan 8.240 nan 0.000 0.444 179 W N 1.421 122.766 121.300 0.075 0.000 2.354 179 W HA -0.097 4.564 4.660 0.000 0.000 0.315 179 W C 2.202 178.756 176.519 0.059 0.000 1.206 179 W CA 0.743 58.075 57.345 -0.022 0.000 1.290 179 W CB -0.775 28.504 29.460 -0.302 0.000 1.152 179 W HN 0.068 nan 8.180 nan 0.000 0.489 180 V N 1.797 121.899 119.914 0.314 0.000 2.809 180 V HA -0.234 3.886 4.120 0.000 0.000 0.256 180 V C 2.041 178.275 176.094 0.232 0.000 1.080 180 V CA 1.411 63.888 62.300 0.295 0.000 1.102 180 V CB -0.309 31.727 31.823 0.357 0.000 0.705 180 V HN 0.055 nan 8.190 nan 0.000 0.475 181 M N -0.050 119.686 119.600 0.227 0.000 2.502 181 M HA 0.164 4.644 4.480 0.000 0.000 0.243 181 M C 1.304 177.677 176.300 0.121 0.000 1.130 181 M CA 0.546 55.976 55.300 0.216 0.000 1.055 181 M CB -0.655 32.121 32.600 0.292 0.000 1.457 181 M HN 0.600 nan 8.290 nan 0.000 0.488 182 S N 0.030 115.773 115.700 0.071 0.000 2.632 182 S HA 0.135 4.605 4.470 0.000 0.000 0.267 182 S C 0.852 175.382 174.600 -0.116 0.000 1.193 182 S CA -0.350 57.819 58.200 -0.052 0.000 1.003 182 S CB 0.929 64.096 63.200 -0.055 0.000 1.073 182 S HN 0.148 nan 8.310 nan 0.000 0.553 183 D N 0.369 120.625 120.400 -0.241 0.000 2.263 183 D HA -0.012 4.629 4.640 0.000 0.000 0.208 183 D C 1.969 178.173 176.300 -0.160 0.000 0.971 183 D CA 0.625 54.427 54.000 -0.330 0.000 0.867 183 D CB -0.211 40.178 40.800 -0.685 0.000 0.929 183 D HN 0.362 nan 8.370 nan 0.000 0.492 184 R N 0.312 120.687 120.500 -0.208 0.000 2.193 184 R HA -0.036 4.305 4.340 0.000 0.000 0.229 184 R C 2.138 178.473 176.300 0.058 0.000 1.110 184 R CA 0.820 56.831 56.100 -0.150 0.000 0.988 184 R CB -0.859 29.058 30.300 -0.638 0.000 0.871 184 R HN 0.212 nan 8.270 nan 0.000 0.458 185 G N 0.839 109.682 108.800 0.070 0.000 2.443 185 G HA2 -0.093 3.867 3.960 0.000 0.000 0.219 185 G HA3 -0.093 3.867 3.960 0.000 0.000 0.219 185 G C 0.805 175.813 174.900 0.179 0.000 1.131 185 G CA 0.235 45.436 45.100 0.169 0.000 0.775 185 G HN 0.244 nan 8.290 nan 0.000 0.547 186 I N 2.190 122.852 120.570 0.154 0.000 2.521 186 I HA 0.261 4.431 4.170 0.000 0.000 0.277 186 I C -2.465 173.748 176.117 0.160 0.000 1.054 186 I CA -2.213 59.178 61.300 0.152 0.000 1.117 186 I CB 2.394 40.469 38.000 0.126 0.000 1.217 186 I HN -0.124 nan 8.210 nan 0.000 0.469 187 P HA 0.043 nan 4.420 nan 0.000 0.272 187 P C 0.449 177.806 177.300 0.095 0.000 1.223 187 P CA -0.308 62.897 63.100 0.174 0.000 0.784 187 P CB 1.474 33.310 31.700 0.226 0.000 0.923 188 K N 1.176 121.616 120.400 0.066 0.000 2.103 188 K HA -0.080 4.240 4.320 0.000 0.000 0.207 188 K C 0.653 177.262 176.600 0.015 0.000 1.048 188 K CA 1.402 57.672 56.287 -0.028 0.000 0.930 188 K CB 0.037 32.414 32.500 -0.204 0.000 0.716 188 K HN 0.700 nan 8.250 nan 0.000 0.444 189 S N -2.979 112.789 115.700 0.113 0.000 2.636 189 S HA 0.179 4.649 4.470 0.000 0.000 0.266 189 S C 0.390 175.011 174.600 0.035 0.000 1.147 189 S CA -0.936 57.266 58.200 0.003 0.000 0.815 189 S CB -0.301 62.985 63.200 0.143 0.000 1.119 189 S HN 0.086 nan 8.310 nan 0.000 0.470 190 F N 0.976 120.915 119.950 -0.018 0.000 2.333 190 F HA 0.052 4.579 4.527 0.000 0.000 0.300 190 F C 2.533 178.229 175.800 -0.172 0.000 1.083 190 F CA 0.604 58.446 58.000 -0.263 0.000 1.395 190 F CB -0.099 38.512 39.000 -0.648 0.000 1.056 190 F HN 0.383 nan 8.300 nan 0.000 0.529 191 R N -0.822 119.715 120.500 0.063 0.000 2.299 191 R HA -0.012 4.328 4.340 0.000 0.000 0.197 191 R C 0.128 176.229 176.300 -0.331 0.000 0.971 191 R CA 0.598 56.618 56.100 -0.133 0.000 1.030 191 R CB -0.277 29.827 30.300 -0.326 0.000 0.932 191 R HN 0.385 nan 8.270 nan 0.000 0.477 192 H N 0.030 119.176 119.070 0.126 0.000 2.472 192 H HA 0.231 4.788 4.556 0.000 0.000 0.287 192 H C -0.056 175.406 175.328 0.223 0.000 1.112 192 H CA -0.355 55.765 56.048 0.119 0.000 1.021 192 H CB 0.288 30.091 29.762 0.068 0.000 1.635 192 H HN 0.084 nan 8.280 nan 0.000 0.559 193 M N -1.657 118.198 119.600 0.425 0.000 2.550 193 M HA 0.537 5.017 4.480 0.000 0.000 0.292 193 M C -1.498 175.196 176.300 0.656 0.000 1.221 193 M CA -1.093 54.504 55.300 0.495 0.000 0.873 193 M CB 2.731 35.624 32.600 0.488 0.000 1.727 193 M HN -0.247 nan 8.290 nan 0.000 0.459 194 D N 0.902 121.626 120.400 0.540 0.000 2.423 194 D HA 0.734 5.374 4.640 0.000 0.000 0.255 194 D C -0.350 175.913 176.300 -0.061 0.000 1.174 194 D CA 0.111 54.324 54.000 0.355 0.000 1.008 194 D CB 1.787 42.740 40.800 0.254 0.000 1.101 194 D HN 0.880 nan 8.370 nan 0.000 0.516 195 G N -0.518 107.773 108.800 -0.849 0.000 2.563 195 G HA2 0.629 4.589 3.960 0.000 0.000 0.302 195 G HA3 0.629 4.589 3.960 0.000 0.000 0.302 195 G C -1.561 172.652 174.900 -1.144 0.000 1.301 195 G CA -0.512 43.639 45.100 -1.582 0.000 0.965 195 G HN 0.235 nan 8.290 nan 0.000 0.480 196 F N -0.414 119.267 119.950 -0.448 0.000 2.601 196 F HA 0.501 5.028 4.527 0.000 0.000 0.309 196 F C 1.215 176.883 175.800 -0.219 0.000 1.089 196 F CA -0.375 57.450 58.000 -0.292 0.000 0.940 196 F CB 2.385 41.151 39.000 -0.390 0.000 1.273 196 F HN 0.615 nan 8.300 nan 0.000 0.450 197 G N 0.243 109.116 108.800 0.122 0.000 2.471 197 G HA2 0.061 4.021 3.960 0.000 0.000 0.219 197 G HA3 0.061 4.021 3.960 0.000 0.000 0.219 197 G C 0.956 175.929 174.900 0.121 0.000 1.125 197 G CA 1.048 46.275 45.100 0.213 0.000 0.775 197 G HN 0.741 nan 8.290 nan 0.000 0.548 198 S N -0.932 114.723 115.700 -0.076 0.000 1.694 198 S HA -0.251 4.220 4.470 0.000 0.000 0.236 198 S C 0.840 175.223 174.600 -0.360 0.000 0.821 198 S CA 1.413 59.407 58.200 -0.343 0.000 1.530 198 S CB -1.276 61.624 63.200 -0.499 0.000 1.703 198 S HN 0.692 nan 8.310 nan 0.000 0.517 199 H N 2.608 121.624 119.070 -0.090 0.000 2.771 199 H HA 0.265 4.822 4.556 0.000 0.000 0.364 199 H C 0.534 175.714 175.328 -0.246 0.000 1.133 199 H CA 0.869 56.765 56.048 -0.253 0.000 1.423 199 H CB -0.039 29.395 29.762 -0.547 0.000 1.425 199 H HN 0.397 nan 8.280 nan 0.000 0.606 200 T N 4.033 118.508 114.554 -0.131 0.000 2.867 200 T HA 0.112 4.462 4.350 0.000 0.000 0.297 200 T C 0.350 174.992 174.700 -0.096 0.000 0.989 200 T CA 0.428 62.492 62.100 -0.061 0.000 1.159 200 T CB -0.251 68.677 68.868 0.100 0.000 0.928 200 T HN 0.238 nan 8.240 nan 0.000 0.538 201 F N 0.726 120.832 119.950 0.260 0.000 2.629 201 F HA 0.642 5.169 4.527 0.000 0.000 0.386 201 F C 0.898 176.955 175.800 0.427 0.000 1.135 201 F CA -0.963 57.253 58.000 0.361 0.000 1.116 201 F CB 1.174 40.451 39.000 0.461 0.000 1.426 201 F HN 0.515 nan 8.300 nan 0.000 0.501 202 S N 0.351 116.382 115.700 0.551 0.000 2.568 202 S HA 0.815 5.285 4.470 0.000 0.000 0.293 202 S C -1.348 173.368 174.600 0.194 0.000 1.089 202 S CA -0.845 57.543 58.200 0.313 0.000 0.945 202 S CB 1.568 64.832 63.200 0.106 0.000 1.077 202 S HN 0.504 nan 8.310 nan 0.000 0.485 203 L N 2.045 123.350 121.223 0.136 0.000 2.334 203 L HA 0.635 4.975 4.340 0.000 0.000 0.276 203 L C -1.022 175.936 176.870 0.147 0.000 1.014 203 L CA -1.060 53.864 54.840 0.140 0.000 0.815 203 L CB 1.584 43.734 42.059 0.152 0.000 1.268 203 L HN 0.566 nan 8.230 nan 0.000 0.428 204 I N 2.373 123.006 120.570 0.106 0.000 2.466 204 I HA 0.290 4.460 4.170 0.000 0.000 0.289 204 I C -0.390 175.793 176.117 0.110 0.000 1.026 204 I CA -0.725 60.621 61.300 0.076 0.000 1.078 204 I CB 1.536 39.530 38.000 -0.010 0.000 1.249 204 I HN 0.625 nan 8.210 nan 0.000 0.429 205 N N 4.650 123.443 118.700 0.155 0.000 2.538 205 N HA 0.428 5.168 4.740 0.000 0.000 0.292 205 N C 0.808 176.355 175.510 0.062 0.000 1.262 205 N CA -0.427 52.694 53.050 0.120 0.000 0.976 205 N CB 0.539 39.124 38.487 0.164 0.000 1.161 205 N HN 0.516 nan 8.380 nan 0.000 0.598 206 A N -0.594 122.253 122.820 0.043 0.000 2.070 206 A HA -0.109 4.211 4.320 0.000 0.000 0.220 206 A C 1.548 179.144 177.584 0.021 0.000 1.159 206 A CA 1.033 53.085 52.037 0.025 0.000 0.656 206 A CB -0.623 18.388 19.000 0.017 0.000 0.800 206 A HN 0.703 nan 8.150 nan 0.000 0.453 207 K N -1.484 118.934 120.400 0.030 0.000 2.418 207 K HA 0.189 4.509 4.320 0.000 0.000 0.195 207 K C 1.071 177.677 176.600 0.010 0.000 1.035 207 K CA 0.496 56.796 56.287 0.022 0.000 1.003 207 K CB -0.014 32.504 32.500 0.030 0.000 0.793 207 K HN 0.640 nan 8.250 nan 0.000 0.494 208 G N 2.493 111.299 108.800 0.010 0.000 2.136 208 G HA2 -0.264 3.697 3.960 0.000 0.000 0.242 208 G HA3 -0.264 3.697 3.960 0.000 0.000 0.242 208 G C -0.494 174.376 174.900 -0.050 0.000 0.989 208 G CA -0.022 45.069 45.100 -0.014 0.000 0.682 208 G HN 0.420 nan 8.290 nan 0.000 0.522 209 E N -0.080 120.091 120.200 -0.049 0.000 2.331 209 E HA 0.498 4.848 4.350 0.000 0.000 0.272 209 E C 0.451 176.868 176.600 -0.306 0.000 1.036 209 E CA -0.610 55.676 56.400 -0.191 0.000 0.864 209 E CB 1.319 30.917 29.700 -0.171 0.000 1.035 209 E HN 0.381 nan 8.360 nan 0.000 0.408 210 R N 2.500 122.669 120.500 -0.551 0.000 2.532 210 R HA 0.471 4.811 4.340 0.000 0.000 0.295 210 R C -1.477 174.225 176.300 -0.997 0.000 0.968 210 R CA -0.417 55.332 56.100 -0.585 0.000 0.916 210 R CB 0.705 30.676 30.300 -0.548 0.000 1.124 210 R HN 0.433 nan 8.270 nan 0.000 0.463 211 F N 2.215 121.955 119.950 -0.350 0.000 2.578 211 F HA 0.406 4.933 4.527 0.000 0.000 0.311 211 F C -0.859 174.762 175.800 -0.299 0.000 1.094 211 F CA -0.652 57.157 58.000 -0.318 0.000 0.923 211 F CB 1.286 40.211 39.000 -0.126 0.000 1.230 211 F HN 0.464 nan 8.300 nan 0.000 0.450 212 W N 2.541 123.958 121.300 0.197 0.000 2.315 212 W HA 0.654 5.314 4.660 0.001 0.000 0.316 212 W C -0.558 176.142 176.519 0.302 0.000 1.211 212 W CA -0.917 56.581 57.345 0.254 0.000 1.201 212 W CB 1.221 30.842 29.460 0.269 0.000 1.184 212 W HN 0.289 nan 8.180 nan 0.000 0.544 213 V N 4.214 124.402 119.914 0.458 0.000 2.925 213 V HA 0.516 4.636 4.120 0.000 0.000 0.311 213 V C -0.926 175.007 176.094 -0.269 0.000 1.104 213 V CA -1.136 61.177 62.300 0.021 0.000 0.954 213 V CB 1.979 33.651 31.823 -0.252 0.000 1.022 213 V HN 0.390 nan 8.190 nan 0.000 0.427 214 K N 4.919 125.039 120.400 -0.468 0.000 2.324 214 K HA 0.544 4.864 4.320 0.000 0.000 0.253 214 K C -1.482 174.891 176.600 -0.379 0.000 0.932 214 K CA -0.204 55.802 56.287 -0.468 0.000 0.799 214 K CB 2.004 34.198 32.500 -0.510 0.000 1.154 214 K HN 0.536 nan 8.250 nan 0.000 0.425 215 F N 2.225 122.170 119.950 -0.009 0.000 2.420 215 F HA 0.337 4.864 4.527 0.001 0.000 0.342 215 F C 0.867 176.534 175.800 -0.223 0.000 1.113 215 F CA -0.412 57.556 58.000 -0.052 0.000 1.059 215 F CB 1.070 40.079 39.000 0.014 0.000 1.128 215 F HN 0.259 nan 8.300 nan 0.000 0.475 216 H N 3.505 122.464 119.070 -0.185 0.000 2.589 216 H HA 0.373 4.930 4.556 0.001 0.000 0.351 216 H C -1.459 173.430 175.328 -0.733 0.000 1.074 216 H CA -0.721 55.064 56.048 -0.439 0.000 1.203 216 H CB 2.042 31.572 29.762 -0.387 0.000 1.558 216 H HN 0.421 nan 8.280 nan 0.000 0.522 217 F N 1.919 121.490 119.950 -0.630 0.000 2.403 217 F HA 0.235 4.763 4.527 0.001 0.000 0.355 217 F C 0.293 175.965 175.800 -0.213 0.000 1.119 217 F CA -0.529 57.278 58.000 -0.322 0.000 1.007 217 F CB 0.965 39.734 39.000 -0.385 0.000 1.194 217 F HN 0.483 nan 8.300 nan 0.000 0.443 218 H N 0.509 119.761 119.070 0.303 0.000 2.488 218 H HA 0.255 4.811 4.556 0.000 0.000 0.322 218 H C 0.262 175.762 175.328 0.286 0.000 1.078 218 H CA -0.692 55.511 56.048 0.259 0.000 1.260 218 H CB 1.542 31.395 29.762 0.151 0.000 1.425 218 H HN 0.506 nan 8.280 nan 0.000 0.471 219 T N 3.381 118.137 114.554 0.337 0.000 2.888 219 T HA -0.001 4.349 4.350 0.000 0.000 0.301 219 T C 1.319 175.951 174.700 -0.113 0.000 1.001 219 T CA -0.411 61.590 62.100 -0.166 0.000 1.147 219 T CB 0.384 69.185 68.868 -0.112 0.000 0.931 219 T HN 0.641 nan 8.240 nan 0.000 0.541 220 M N 3.449 122.902 119.600 -0.245 0.000 2.561 220 M HA 0.069 4.549 4.480 0.000 0.000 0.238 220 M C 1.353 177.576 176.300 -0.128 0.000 1.131 220 M CA 0.475 55.706 55.300 -0.116 0.000 1.046 220 M CB -0.013 32.538 32.600 -0.081 0.000 1.532 220 M HN 0.589 nan 8.290 nan 0.000 0.497 221 Q N 0.665 120.343 119.800 -0.204 0.000 2.356 221 Q HA 0.312 4.652 4.340 0.000 0.000 0.205 221 Q C 0.581 176.607 176.000 0.044 0.000 0.901 221 Q CA 0.325 56.048 55.803 -0.135 0.000 0.938 221 Q CB 0.605 29.127 28.738 -0.360 0.000 1.081 221 Q HN 0.549 nan 8.270 nan 0.000 0.517 222 G N -0.357 108.472 108.800 0.049 0.000 2.785 222 G HA2 -0.159 3.801 3.960 0.000 0.000 0.686 222 G HA3 -0.159 3.801 3.960 0.000 0.000 0.686 222 G C -0.746 174.272 174.900 0.197 0.000 1.155 222 G CA -0.718 44.454 45.100 0.119 0.000 0.760 222 G HN 0.030 nan 8.290 nan 0.000 0.624 223 V N 3.244 123.261 119.914 0.172 0.000 2.446 223 V HA 0.389 4.510 4.120 0.000 0.000 0.276 223 V C 0.782 176.975 176.094 0.166 0.000 1.030 223 V CA 0.562 62.982 62.300 0.200 0.000 1.033 223 V CB 0.546 32.479 31.823 0.182 0.000 0.993 223 V HN 0.699 nan 8.190 nan 0.000 0.477 224 K N 4.811 125.314 120.400 0.172 0.000 2.469 224 K HA 0.604 4.924 4.320 0.000 0.000 0.254 224 K C -0.920 175.739 176.600 0.099 0.000 0.939 224 K CA -0.877 55.444 56.287 0.057 0.000 0.812 224 K CB 2.622 35.014 32.500 -0.180 0.000 1.301 224 K HN 0.903 nan 8.250 nan 0.000 0.433 225 H N 1.142 120.200 119.070 -0.019 0.000 2.834 225 H HA 0.526 5.082 4.556 0.000 0.000 0.369 225 H C -1.174 174.142 175.328 -0.020 0.000 1.174 225 H CA -1.013 55.033 56.048 -0.004 0.000 1.165 225 H CB 1.108 30.869 29.762 -0.001 0.000 1.820 225 H HN 0.360 nan 8.280 nan 0.000 0.558 226 L N 1.859 123.104 121.223 0.035 0.000 2.325 226 L HA 0.297 4.637 4.340 0.000 0.000 0.278 226 L C 0.900 177.861 176.870 0.152 0.000 1.023 226 L CA -0.947 53.895 54.840 0.003 0.000 0.811 226 L CB 1.924 43.992 42.059 0.014 0.000 1.249 226 L HN 0.823 nan 8.230 nan 0.000 0.431 227 T N -2.173 112.449 114.554 0.114 0.000 2.813 227 T HA 0.106 4.456 4.350 0.000 0.000 0.297 227 T C 1.091 175.848 174.700 0.094 0.000 1.036 227 T CA -0.691 61.491 62.100 0.136 0.000 1.044 227 T CB 0.688 69.615 68.868 0.099 0.000 0.993 227 T HN 0.498 nan 8.240 nan 0.000 0.535 228 N N 1.182 119.938 118.700 0.094 0.000 2.094 228 N HA -0.147 4.594 4.740 0.000 0.000 0.191 228 N C 1.692 177.243 175.510 0.068 0.000 1.023 228 N CA 1.667 54.768 53.050 0.085 0.000 0.857 228 N CB -0.425 38.118 38.487 0.093 0.000 1.013 228 N HN 0.710 nan 8.380 nan 0.000 0.426 229 E N 1.003 121.240 120.200 0.062 0.000 2.072 229 E HA -0.083 4.268 4.350 0.000 0.000 0.191 229 E C 1.898 178.518 176.600 0.033 0.000 0.985 229 E CA 0.824 57.253 56.400 0.048 0.000 0.801 229 E CB -0.164 29.564 29.700 0.047 0.000 0.750 229 E HN 0.492 nan 8.360 nan 0.000 0.452 230 E N 0.415 120.632 120.200 0.028 0.000 2.072 230 E HA -0.139 4.211 4.350 0.000 0.000 0.191 230 E C 2.039 178.646 176.600 0.013 0.000 0.985 230 E CA 0.972 57.379 56.400 0.012 0.000 0.801 230 E CB -0.157 29.539 29.700 -0.006 0.000 0.750 230 E HN 0.277 nan 8.360 nan 0.000 0.452 231 A N 1.485 124.320 122.820 0.025 0.000 1.877 231 A HA -0.133 4.187 4.320 0.000 0.000 0.216 231 A C 2.409 180.004 177.584 0.019 0.000 1.186 231 A CA 1.702 53.754 52.037 0.025 0.000 0.620 231 A CB -0.744 18.283 19.000 0.045 0.000 0.822 231 A HN 0.297 nan 8.150 nan 0.000 0.443 232 A N -0.442 122.392 122.820 0.023 0.000 1.940 232 A HA -0.170 4.150 4.320 0.000 0.000 0.219 232 A C 1.926 179.505 177.584 -0.009 0.000 1.176 232 A CA 1.779 53.823 52.037 0.012 0.000 0.631 232 A CB -0.430 18.583 19.000 0.023 0.000 0.814 232 A HN 0.470 nan 8.150 nan 0.000 0.446 233 E N -0.108 120.090 120.200 -0.002 0.000 2.110 233 E HA -0.145 4.206 4.350 0.000 0.000 0.193 233 E C 1.950 178.546 176.600 -0.007 0.000 0.988 233 E CA 1.058 57.453 56.400 -0.008 0.000 0.804 233 E CB -0.401 29.305 29.700 0.010 0.000 0.745 233 E HN 0.744 nan 8.360 nan 0.000 0.458 234 I N 0.669 121.241 120.570 0.003 0.000 2.202 234 I HA -0.247 3.923 4.170 0.000 0.000 0.242 234 I C 2.622 178.740 176.117 0.002 0.000 1.091 234 I CA 0.951 62.258 61.300 0.011 0.000 1.368 234 I CB -0.164 37.839 38.000 0.005 0.000 1.058 234 I HN -0.013 nan 8.210 nan 0.000 0.410 235 R N 1.248 121.741 120.500 -0.012 0.000 2.105 235 R HA -0.216 4.124 4.340 0.000 0.000 0.239 235 R C 2.265 178.534 176.300 -0.052 0.000 1.135 235 R CA 1.750 57.839 56.100 -0.019 0.000 0.967 235 R CB -0.381 29.910 30.300 -0.014 0.000 0.861 235 R HN 0.486 nan 8.270 nan 0.000 0.442 236 K N -0.574 119.756 120.400 -0.116 0.000 2.283 236 K HA -0.155 4.166 4.320 0.000 0.000 0.202 236 K C 0.706 177.090 176.600 -0.360 0.000 1.048 236 K CA 1.763 57.902 56.287 -0.247 0.000 0.948 236 K CB -0.039 32.264 32.500 -0.328 0.000 0.742 236 K HN 0.429 nan 8.250 nan 0.000 0.458 237 H N -1.107 117.966 119.070 0.005 0.000 3.170 237 H HA 0.202 4.758 4.556 0.000 0.000 0.264 237 H C -0.734 174.594 175.328 0.000 0.000 1.113 237 H CA -0.317 55.732 56.048 0.002 0.000 1.194 237 H CB 1.007 30.770 29.762 0.002 0.000 1.553 237 H HN 0.141 nan 8.280 nan 0.000 0.538 238 D N 0.305 120.757 120.400 0.085 0.000 2.328 238 D HA 0.097 4.738 4.640 0.000 0.000 0.243 238 D C -2.209 174.104 176.300 0.023 0.000 1.324 238 D CA -1.968 52.062 54.000 0.050 0.000 0.966 238 D CB 1.411 42.239 40.800 0.046 0.000 1.324 238 D HN -0.054 nan 8.370 nan 0.000 0.549 239 P HA 0.065 nan 4.420 nan 0.000 0.234 239 P C -0.120 177.188 177.300 0.013 0.000 1.167 239 P CA 0.570 63.677 63.100 0.013 0.000 0.763 239 P CB 0.452 32.159 31.700 0.012 0.000 0.835 240 D N -0.894 119.511 120.400 0.010 0.000 2.643 240 D HA 0.035 4.675 4.640 0.000 0.000 0.244 240 D C 1.435 177.737 176.300 0.005 0.000 1.257 240 D CA 0.198 54.204 54.000 0.010 0.000 0.831 240 D CB 0.333 41.131 40.800 -0.003 0.000 1.043 240 D HN 0.185 nan 8.370 nan 0.000 0.488 241 S N 0.578 116.271 115.700 -0.012 0.000 2.400 241 S HA -0.175 4.295 4.470 0.000 0.000 0.232 241 S C 1.576 176.139 174.600 -0.062 0.000 1.025 241 S CA 0.877 59.061 58.200 -0.026 0.000 0.993 241 S CB 0.027 63.208 63.200 -0.031 0.000 0.808 241 S HN 0.102 nan 8.310 nan 0.000 0.478 242 N N 1.139 119.751 118.700 -0.146 0.000 2.395 242 N HA 0.057 4.797 4.740 0.000 0.000 0.175 242 N C 1.809 177.290 175.510 -0.048 0.000 1.029 242 N CA 1.038 53.891 53.050 -0.328 0.000 0.897 242 N CB -0.536 37.328 38.487 -1.038 0.000 0.991 242 N HN 0.584 nan 8.380 nan 0.000 0.441 243 Q N 1.810 121.672 119.800 0.103 0.000 2.050 243 Q HA -0.028 4.312 4.340 0.000 0.000 0.202 243 Q C 2.065 178.186 176.000 0.201 0.000 0.980 243 Q CA 1.508 57.447 55.803 0.227 0.000 0.840 243 Q CB -0.168 28.664 28.738 0.157 0.000 0.898 243 Q HN 0.210 nan 8.270 nan 0.000 0.424 244 R N 0.167 120.735 120.500 0.112 0.000 2.083 244 R HA -0.182 4.159 4.340 0.000 0.000 0.237 244 R C 2.097 178.496 176.300 0.164 0.000 1.137 244 R CA 1.897 58.068 56.100 0.119 0.000 0.951 244 R CB -0.595 29.740 30.300 0.060 0.000 0.851 244 R HN 0.586 nan 8.270 nan 0.000 0.434 245 D N 0.075 120.542 120.400 0.112 0.000 2.097 245 D HA -0.195 4.445 4.640 0.000 0.000 0.195 245 D C 1.934 178.330 176.300 0.160 0.000 0.989 245 D CA 1.183 55.247 54.000 0.107 0.000 0.827 245 D CB 0.092 40.922 40.800 0.050 0.000 0.966 245 D HN 0.225 nan 8.370 nan 0.000 0.456 246 L N 0.042 121.394 121.223 0.216 0.000 2.027 246 L HA -0.048 4.293 4.340 0.000 0.000 0.206 246 L C 2.315 179.338 176.870 0.254 0.000 1.074 246 L CA 1.372 56.370 54.840 0.264 0.000 0.745 246 L CB -1.087 41.207 42.059 0.393 0.000 0.898 246 L HN 0.028 nan 8.230 nan 0.000 0.433 247 F N 0.537 120.588 119.950 0.169 0.000 2.095 247 F HA -0.245 4.282 4.527 0.001 0.000 0.298 247 F C 2.121 177.998 175.800 0.128 0.000 1.104 247 F CA 2.051 60.143 58.000 0.154 0.000 1.232 247 F CB -0.298 38.787 39.000 0.142 0.000 0.987 247 F HN 0.207 nan 8.300 nan 0.000 0.475 248 D N 0.315 120.909 120.400 0.323 0.000 2.117 248 D HA -0.126 4.514 4.640 0.000 0.000 0.198 248 D C 2.399 178.749 176.300 0.085 0.000 0.982 248 D CA 1.398 55.522 54.000 0.207 0.000 0.828 248 D CB -0.748 40.165 40.800 0.187 0.000 0.967 248 D HN 0.364 nan 8.370 nan 0.000 0.464 249 A N 0.750 123.621 122.820 0.086 0.000 1.883 249 A HA -0.170 4.150 4.320 0.000 0.000 0.217 249 A C 2.363 179.970 177.584 0.038 0.000 1.186 249 A CA 1.122 53.190 52.037 0.051 0.000 0.624 249 A CB -0.770 18.270 19.000 0.067 0.000 0.822 249 A HN 0.220 nan 8.150 nan 0.000 0.444 250 I N -0.426 120.177 120.570 0.055 0.000 2.315 250 I HA -0.220 3.950 4.170 0.000 0.000 0.248 250 I C 2.915 179.058 176.117 0.043 0.000 1.117 250 I CA 0.895 62.268 61.300 0.122 0.000 1.404 250 I CB -0.329 37.708 38.000 0.063 0.000 1.071 250 I HN 0.348 nan 8.210 nan 0.000 0.419 251 A N 1.692 124.441 122.820 -0.118 0.000 1.972 251 A HA -0.213 4.107 4.320 0.000 0.000 0.219 251 A C 2.306 179.876 177.584 -0.023 0.000 1.169 251 A CA 1.791 53.765 52.037 -0.106 0.000 0.635 251 A CB -0.622 18.307 19.000 -0.118 0.000 0.810 251 A HN 0.578 nan 8.150 nan 0.000 0.446 252 R N -1.600 118.882 120.500 -0.030 0.000 2.317 252 R HA 0.329 4.669 4.340 0.000 0.000 0.208 252 R C 1.117 177.335 176.300 -0.138 0.000 0.914 252 R CA 0.886 56.955 56.100 -0.051 0.000 1.060 252 R CB -0.402 29.881 30.300 -0.029 0.000 1.015 252 R HN 0.772 nan 8.270 nan 0.000 0.498 253 G N 1.242 109.900 108.800 -0.237 0.000 2.157 253 G HA2 -0.265 3.695 3.960 0.000 0.000 0.248 253 G HA3 -0.265 3.695 3.960 0.000 0.000 0.248 253 G C -0.405 173.995 174.900 -0.833 0.000 0.979 253 G CA 0.204 44.908 45.100 -0.660 0.000 0.650 253 G HN 0.466 nan 8.290 nan 0.000 0.529 254 D N 0.770 120.923 120.400 -0.411 0.000 2.631 254 D HA 0.359 4.999 4.640 0.000 0.000 0.227 254 D C 0.373 176.613 176.300 -0.099 0.000 1.146 254 D CA -0.482 53.377 54.000 -0.234 0.000 1.009 254 D CB -0.738 40.001 40.800 -0.102 0.000 1.057 254 D HN 0.459 nan 8.370 nan 0.000 0.509 255 Y N 2.558 122.847 120.300 -0.017 0.000 2.436 255 Y HA 0.208 4.758 4.550 0.000 0.000 0.336 255 Y C -1.354 174.526 175.900 -0.033 0.000 1.049 255 Y CA -2.280 55.815 58.100 -0.008 0.000 1.294 255 Y CB 0.425 38.888 38.460 0.005 0.000 1.179 255 Y HN 0.231 nan 8.280 nan 0.000 0.520 256 P HA 0.158 nan 4.420 nan 0.000 0.275 256 P C -1.132 176.118 177.300 -0.083 0.000 1.227 256 P CA -0.375 62.663 63.100 -0.104 0.000 0.781 256 P CB 1.327 32.956 31.700 -0.119 0.000 0.906 257 K N 1.864 122.083 120.400 -0.302 0.000 2.385 257 K HA 0.599 4.919 4.320 0.000 0.000 0.248 257 K C -0.852 175.625 176.600 -0.205 0.000 0.955 257 K CA -0.543 55.723 56.287 -0.034 0.000 0.816 257 K CB 2.389 34.918 32.500 0.049 0.000 1.250 257 K HN 0.509 nan 8.250 nan 0.000 0.434 258 W N 1.375 122.847 121.300 0.287 0.000 3.022 258 W HA 0.338 4.999 4.660 0.000 0.000 0.335 258 W C -0.581 176.139 176.519 0.335 0.000 1.133 258 W CA -0.737 56.826 57.345 0.364 0.000 1.219 258 W CB 2.213 32.019 29.460 0.577 0.000 1.409 258 W HN 0.406 nan 8.180 nan 0.000 0.507 259 K N 2.863 123.528 120.400 0.441 0.000 2.234 259 K HA 0.342 4.662 4.320 0.000 0.000 0.277 259 K C -0.693 176.000 176.600 0.155 0.000 1.038 259 K CA -0.667 55.794 56.287 0.292 0.000 0.888 259 K CB 1.073 33.702 32.500 0.216 0.000 1.091 259 K HN 0.359 nan 8.250 nan 0.000 0.467 260 L N 3.584 124.859 121.223 0.086 0.000 2.313 260 L HA 0.303 4.644 4.340 0.000 0.000 0.282 260 L C -1.134 175.670 176.870 -0.109 0.000 1.092 260 L CA 0.713 55.389 54.840 -0.272 0.000 0.831 260 L CB 1.083 43.031 42.059 -0.184 0.000 1.159 260 L HN 0.578 nan 8.230 nan 0.000 0.442 261 S N 5.716 121.312 115.700 -0.173 0.000 2.568 261 S HA 0.775 5.246 4.470 0.000 0.000 0.293 261 S C -0.566 173.994 174.600 -0.067 0.000 1.089 261 S CA -0.632 57.524 58.200 -0.075 0.000 0.945 261 S CB 1.672 64.860 63.200 -0.020 0.000 1.077 261 S HN 0.669 nan 8.310 nan 0.000 0.485 262 I N -0.541 119.985 120.570 -0.073 0.000 2.740 262 I HA 0.627 4.797 4.170 0.000 0.000 0.303 262 I C -0.895 175.181 176.117 -0.068 0.000 1.044 262 I CA -0.982 60.260 61.300 -0.097 0.000 1.064 262 I CB 1.599 39.467 38.000 -0.221 0.000 1.249 262 I HN 0.420 nan 8.210 nan 0.000 0.433 263 Q N 3.130 122.919 119.800 -0.018 0.000 2.256 263 Q HA 0.664 5.005 4.340 0.000 0.000 0.257 263 Q C -1.262 174.813 176.000 0.126 0.000 0.936 263 Q CA -0.954 54.918 55.803 0.115 0.000 0.903 263 Q CB 2.991 31.909 28.738 0.301 0.000 1.263 263 Q HN 0.574 nan 8.270 nan 0.000 0.440 264 V N 3.434 123.394 119.914 0.077 0.000 2.444 264 V HA 0.389 4.509 4.120 0.000 0.000 0.294 264 V C -0.543 175.538 176.094 -0.020 0.000 1.022 264 V CA -0.606 61.656 62.300 -0.063 0.000 0.850 264 V CB 1.560 33.025 31.823 -0.597 0.000 0.992 264 V HN 0.785 nan 8.190 nan 0.000 0.426 265 M N 7.951 127.461 119.600 -0.150 0.000 2.149 265 M HA 0.555 5.035 4.480 0.000 0.000 0.342 265 M C -2.730 173.559 176.300 -0.018 0.000 1.068 265 M CA -1.846 53.181 55.300 -0.457 0.000 0.991 265 M CB 2.294 34.065 32.600 -1.382 0.000 1.596 265 M HN 0.328 nan 8.290 nan 0.000 0.439 266 P HA 0.050 nan 4.420 nan 0.000 0.269 266 P C 0.023 177.328 177.300 0.008 0.000 1.209 266 P CA 0.005 63.164 63.100 0.097 0.000 0.776 266 P CB 0.496 32.270 31.700 0.122 0.000 0.876 267 E N 2.021 122.122 120.200 -0.165 0.000 2.130 267 E HA -0.260 4.091 4.350 0.000 0.000 0.196 267 E C 1.488 178.140 176.600 0.088 0.000 0.998 267 E CA 1.356 57.718 56.400 -0.064 0.000 0.806 267 E CB 0.057 29.642 29.700 -0.191 0.000 0.738 267 E HN 0.620 nan 8.360 nan 0.000 0.459 268 E N 0.433 120.613 120.200 -0.034 0.000 2.472 268 E HA -0.185 4.165 4.350 0.000 0.000 0.200 268 E C 0.617 177.231 176.600 0.024 0.000 1.046 268 E CA 0.966 57.335 56.400 -0.052 0.000 0.871 268 E CB 0.017 29.672 29.700 -0.075 0.000 0.806 268 E HN 0.160 nan 8.360 nan 0.000 0.533 269 D N 1.120 121.557 120.400 0.061 0.000 2.327 269 D HA 0.140 4.780 4.640 0.000 0.000 0.205 269 D C 1.818 178.146 176.300 0.047 0.000 0.989 269 D CA 1.174 55.203 54.000 0.048 0.000 0.873 269 D CB 0.063 40.878 40.800 0.026 0.000 0.955 269 D HN 0.309 nan 8.370 nan 0.000 0.515 270 A N 0.676 123.558 122.820 0.103 0.000 2.019 270 A HA -0.196 4.124 4.320 0.000 0.000 0.219 270 A C 2.025 179.659 177.584 0.083 0.000 1.164 270 A CA 1.251 53.324 52.037 0.061 0.000 0.644 270 A CB -0.352 18.804 19.000 0.260 0.000 0.805 270 A HN 0.083 nan 8.150 nan 0.000 0.449 271 K N -0.916 119.551 120.400 0.111 0.000 2.148 271 K HA -0.059 4.261 4.320 0.000 0.000 0.204 271 K C 1.223 177.836 176.600 0.021 0.000 1.050 271 K CA 1.487 57.817 56.287 0.072 0.000 0.942 271 K CB -0.021 32.525 32.500 0.077 0.000 0.724 271 K HN 0.393 nan 8.250 nan 0.000 0.446 272 K N -1.301 119.118 120.400 0.031 0.000 2.477 272 K HA 0.054 4.374 4.320 0.000 0.000 0.208 272 K C -0.695 175.922 176.600 0.030 0.000 1.117 272 K CA -0.420 55.872 56.287 0.008 0.000 1.039 272 K CB 0.545 33.049 32.500 0.006 0.000 0.937 272 K HN -0.032 nan 8.250 nan 0.000 0.570 273 Y N 2.807 123.056 120.300 -0.085 0.000 2.811 273 Y HA -0.166 4.384 4.550 0.001 0.000 0.334 273 Y C 1.399 177.213 175.900 -0.143 0.000 1.247 273 Y CA -0.078 57.964 58.100 -0.096 0.000 1.526 273 Y CB 0.650 39.036 38.460 -0.124 0.000 1.284 273 Y HN 0.093 nan 8.280 nan 0.000 0.586 274 R N 2.944 123.006 120.500 -0.731 0.000 2.237 274 R HA 0.046 4.387 4.340 0.000 0.000 0.219 274 R C -0.712 175.017 176.300 -0.951 0.000 1.080 274 R CA 1.056 56.683 56.100 -0.788 0.000 0.995 274 R CB -0.337 29.449 30.300 -0.856 0.000 0.875 274 R HN 0.364 nan 8.270 nan 0.000 0.462 275 F N 0.974 120.461 119.950 -0.772 0.000 2.469 275 F HA 0.234 4.762 4.527 0.000 0.000 0.332 275 F C 0.440 176.182 175.800 -0.095 0.000 1.103 275 F CA -1.642 56.142 58.000 -0.361 0.000 0.979 275 F CB 1.097 39.895 39.000 -0.337 0.000 1.137 275 F HN 0.026 nan 8.300 nan 0.000 0.463 276 H N 5.346 124.484 119.070 0.113 0.000 3.217 276 H HA 0.016 4.572 4.556 0.000 0.000 0.272 276 H C -1.952 173.432 175.328 0.093 0.000 0.929 276 H CA -1.715 54.392 56.048 0.098 0.000 1.425 276 H CB 0.912 30.769 29.762 0.158 0.000 1.505 276 H HN 0.299 nan 8.280 nan 0.000 0.542 277 P HA -0.036 nan 4.420 nan 0.000 0.233 277 P C 0.071 177.225 177.300 -0.245 0.000 1.167 277 P CA 0.940 63.965 63.100 -0.124 0.000 0.770 277 P CB 0.119 31.331 31.700 -0.814 0.000 0.837 278 F N -1.660 118.510 119.950 0.366 0.000 2.735 278 F HA 0.264 4.791 4.527 0.000 0.000 0.308 278 F C 0.450 176.245 175.800 -0.008 0.000 1.112 278 F CA -0.900 57.172 58.000 0.120 0.000 1.235 278 F CB 0.006 39.044 39.000 0.063 0.000 1.027 278 F HN -0.210 nan 8.300 nan 0.000 0.528 279 D N 1.090 121.484 120.400 -0.009 0.000 2.373 279 D HA 0.092 4.733 4.640 0.000 0.000 0.227 279 D C 0.764 177.024 176.300 -0.066 0.000 1.091 279 D CA 0.152 54.068 54.000 -0.139 0.000 0.840 279 D CB 1.925 42.548 40.800 -0.295 0.000 1.060 279 D HN 0.058 nan 8.370 nan 0.000 0.502 280 V N 3.882 123.765 119.914 -0.052 0.000 3.510 280 V HA -0.083 4.037 4.120 0.000 0.000 0.270 280 V C 1.786 177.765 176.094 -0.192 0.000 1.201 280 V CA 2.023 64.247 62.300 -0.126 0.000 1.166 280 V CB -0.620 31.144 31.823 -0.099 0.000 0.825 280 V HN 0.778 nan 8.190 nan 0.000 0.484 281 T N -2.685 111.777 114.554 -0.155 0.000 3.169 281 T HA 0.211 4.561 4.350 0.000 0.000 0.250 281 T C 0.551 175.183 174.700 -0.113 0.000 1.111 281 T CA 0.013 62.011 62.100 -0.169 0.000 1.010 281 T CB -0.073 68.721 68.868 -0.122 0.000 0.984 281 T HN 0.464 nan 8.240 nan 0.000 0.537 282 K N 0.922 121.249 120.400 -0.122 0.000 2.443 282 K HA 0.721 5.041 4.320 0.000 0.000 0.251 282 K C -0.467 176.060 176.600 -0.121 0.000 0.972 282 K CA -1.193 55.061 56.287 -0.055 0.000 0.833 282 K CB 2.489 34.984 32.500 -0.009 0.000 1.317 282 K HN 0.288 nan 8.250 nan 0.000 0.441 283 I N -3.018 117.537 120.570 -0.025 0.000 3.100 283 I HA 0.576 4.746 4.170 0.000 0.000 0.312 283 I C -0.983 175.325 176.117 0.317 0.000 1.063 283 I CA -0.984 60.330 61.300 0.023 0.000 1.031 283 I CB 1.046 39.089 38.000 0.072 0.000 1.243 283 I HN 0.392 nan 8.210 nan 0.000 0.483 284 W N 1.639 123.067 121.300 0.214 0.000 2.361 284 W HA 0.385 5.046 4.660 0.000 0.000 0.309 284 W C -0.581 176.247 176.519 0.515 0.000 1.122 284 W CA -0.891 56.678 57.345 0.373 0.000 1.208 284 W CB -0.153 29.405 29.460 0.164 0.000 1.246 284 W HN 0.305 nan 8.180 nan 0.000 0.490 285 Y N 1.977 122.652 120.300 0.626 0.000 2.511 285 Y HA -0.036 4.514 4.550 0.000 0.000 0.332 285 Y C 2.132 178.258 175.900 0.375 0.000 1.177 285 Y CA -0.188 58.168 58.100 0.427 0.000 1.422 285 Y CB 0.088 38.797 38.460 0.415 0.000 1.271 285 Y HN 0.437 nan 8.280 nan 0.000 0.550 286 T N -1.273 113.510 114.554 0.381 0.000 2.915 286 T HA -0.202 4.148 4.350 0.000 0.000 0.269 286 T C 1.277 176.092 174.700 0.191 0.000 1.071 286 T CA 1.386 63.636 62.100 0.251 0.000 1.132 286 T CB -0.163 68.798 68.868 0.156 0.000 0.878 286 T HN 0.708 nan 8.240 nan 0.000 0.479 287 Q N 1.520 121.442 119.800 0.204 0.000 2.135 287 Q HA -0.129 4.211 4.340 0.000 0.000 0.204 287 Q C 1.697 177.752 176.000 0.091 0.000 0.981 287 Q CA 1.647 57.538 55.803 0.145 0.000 0.856 287 Q CB -0.387 28.454 28.738 0.170 0.000 0.902 287 Q HN 0.457 nan 8.270 nan 0.000 0.425 288 D N -0.329 120.154 120.400 0.139 0.000 2.137 288 D HA -0.045 4.595 4.640 0.000 0.000 0.202 288 D C -0.154 175.811 176.300 -0.559 0.000 0.970 288 D CA 1.074 54.986 54.000 -0.147 0.000 0.837 288 D CB 0.245 41.085 40.800 0.067 0.000 0.981 288 D HN 0.260 nan 8.370 nan 0.000 0.475 289 Y N 0.008 120.369 120.300 0.102 0.000 2.445 289 Y HA 0.332 4.883 4.550 0.001 0.000 0.332 289 Y C -2.393 173.570 175.900 0.106 0.000 1.037 289 Y CA -2.304 55.842 58.100 0.077 0.000 1.296 289 Y CB 1.959 40.478 38.460 0.099 0.000 1.099 289 Y HN -0.193 nan 8.280 nan 0.000 0.496 290 P HA 0.137 nan 4.420 nan 0.000 0.272 290 P C -0.258 177.084 177.300 0.070 0.000 1.230 290 P CA -0.310 62.845 63.100 0.091 0.000 0.788 290 P CB 1.024 32.755 31.700 0.052 0.000 0.949 291 L N 1.756 122.994 121.223 0.024 0.000 2.426 291 L HA 0.303 4.643 4.340 0.000 0.000 0.271 291 L C 0.662 177.535 176.870 0.005 0.000 1.169 291 L CA 0.283 55.112 54.840 -0.019 0.000 0.836 291 L CB -0.036 42.002 42.059 -0.035 0.000 1.112 291 L HN 0.294 nan 8.230 nan 0.000 0.465 292 M N 3.013 122.608 119.600 -0.010 0.000 2.197 292 M HA 0.243 4.724 4.480 0.000 0.000 0.301 292 M C -0.310 175.987 176.300 -0.005 0.000 0.987 292 M CA -0.429 54.871 55.300 0.001 0.000 0.921 292 M CB 2.129 34.726 32.600 -0.005 0.000 1.569 292 M HN 0.524 nan 8.290 nan 0.000 0.431 293 E N 2.518 122.727 120.200 0.016 0.000 2.392 293 E HA 0.146 4.496 4.350 0.000 0.000 0.264 293 E C -0.535 176.075 176.600 0.018 0.000 1.024 293 E CA -0.122 56.295 56.400 0.027 0.000 0.903 293 E CB 0.987 30.714 29.700 0.045 0.000 0.963 293 E HN 0.604 nan 8.360 nan 0.000 0.432 294 V N 2.912 122.848 119.914 0.037 0.000 3.090 294 V HA 0.406 4.526 4.120 0.000 0.000 0.237 294 V C 0.792 176.990 176.094 0.172 0.000 1.209 294 V CA 0.513 62.847 62.300 0.057 0.000 1.209 294 V CB 0.612 32.418 31.823 -0.029 0.000 0.971 294 V HN 0.833 nan 8.190 nan 0.000 0.477 295 G N -0.399 108.538 108.800 0.230 0.000 2.428 295 G HA2 0.593 4.553 3.960 0.000 0.000 0.304 295 G HA3 0.593 4.553 3.960 0.000 0.000 0.304 295 G C -2.191 172.833 174.900 0.208 0.000 1.303 295 G CA -0.578 44.599 45.100 0.128 0.000 0.825 295 G HN 0.030 nan 8.290 nan 0.000 0.484 296 I N 0.099 120.697 120.570 0.047 0.000 2.498 296 I HA 0.559 4.729 4.170 0.000 0.000 0.290 296 I C -0.506 175.793 176.117 0.303 0.000 1.032 296 I CA -1.163 60.266 61.300 0.216 0.000 1.073 296 I CB 2.192 40.262 38.000 0.117 0.000 1.251 296 I HN 0.380 nan 8.210 nan 0.000 0.426 297 V N 6.173 126.421 119.914 0.557 0.000 2.547 297 V HA 0.510 4.630 4.120 0.000 0.000 0.299 297 V C -0.647 175.671 176.094 0.374 0.000 1.040 297 V CA -0.103 62.519 62.300 0.535 0.000 0.913 297 V CB 1.931 34.182 31.823 0.713 0.000 0.992 297 V HN 0.873 nan 8.190 nan 0.000 0.449 298 E N 5.503 125.822 120.200 0.198 0.000 2.248 298 E HA 0.489 4.839 4.350 0.000 0.000 0.267 298 E C -1.721 174.873 176.600 -0.010 0.000 0.877 298 E CA -0.757 55.724 56.400 0.136 0.000 0.759 298 E CB 1.867 31.624 29.700 0.094 0.000 1.182 298 E HN 0.725 nan 8.360 nan 0.000 0.418 299 L N 4.503 125.739 121.223 0.021 0.000 2.275 299 L HA 0.388 4.729 4.340 0.000 0.000 0.288 299 L C 0.191 176.980 176.870 -0.136 0.000 1.046 299 L CA -0.497 54.283 54.840 -0.101 0.000 0.805 299 L CB 0.721 42.752 42.059 -0.047 0.000 1.193 299 L HN 0.622 nan 8.230 nan 0.000 0.426 300 N N 1.051 119.576 118.700 -0.292 0.000 2.142 300 N HA 0.096 4.836 4.740 0.000 0.000 0.233 300 N C -0.451 174.821 175.510 -0.397 0.000 1.335 300 N CA -0.487 52.114 53.050 -0.747 0.000 0.837 300 N CB 0.656 38.476 38.487 -1.112 0.000 1.238 300 N HN 0.417 nan 8.380 nan 0.000 0.501 301 K N 0.663 120.997 120.400 -0.110 0.000 2.565 301 K HA 0.288 4.608 4.320 0.000 0.000 0.251 301 K C -1.523 175.154 176.600 0.127 0.000 0.956 301 K CA -0.472 55.820 56.287 0.008 0.000 0.809 301 K CB 1.179 33.691 32.500 0.020 0.000 1.267 301 K HN -0.056 nan 8.250 nan 0.000 0.438 302 N N 3.875 122.612 118.700 0.062 0.000 2.529 302 N HA 0.300 5.041 4.740 0.000 0.000 0.278 302 N C -2.490 173.194 175.510 0.290 0.000 1.146 302 N CA -1.323 51.799 53.050 0.120 0.000 0.980 302 N CB 0.918 39.315 38.487 -0.150 0.000 1.124 302 N HN 0.374 nan 8.380 nan 0.000 0.458 303 P HA 0.063 nan 4.420 nan 0.000 0.269 303 P C 0.682 178.172 177.300 0.316 0.000 1.215 303 P CA -0.113 63.240 63.100 0.421 0.000 0.780 303 P CB 0.934 32.846 31.700 0.353 0.000 0.898 304 E N 0.632 120.970 120.200 0.230 0.000 2.112 304 E HA -0.051 4.299 4.350 0.000 0.000 0.190 304 E C 0.448 177.160 176.600 0.187 0.000 0.979 304 E CA 1.256 57.765 56.400 0.181 0.000 0.814 304 E CB -0.060 29.705 29.700 0.107 0.000 0.762 304 E HN 0.431 nan 8.360 nan 0.000 0.460 305 N N -0.625 118.184 118.700 0.181 0.000 2.430 305 N HA -0.007 4.733 4.740 0.000 0.000 0.290 305 N C -0.138 175.499 175.510 0.210 0.000 1.063 305 N CA -0.153 53.009 53.050 0.188 0.000 0.883 305 N CB 1.143 39.718 38.487 0.146 0.000 1.465 305 N HN -0.117 nan 8.380 nan 0.000 0.493 306 Y N 4.665 125.056 120.300 0.152 0.000 2.163 306 Y HA -0.164 4.386 4.550 0.000 0.000 0.288 306 Y C 1.770 177.750 175.900 0.133 0.000 1.136 306 Y CA 1.678 59.865 58.100 0.146 0.000 1.147 306 Y CB -0.175 38.367 38.460 0.135 0.000 0.987 306 Y HN 0.647 nan 8.280 nan 0.000 0.509 307 F N 0.595 120.656 119.950 0.185 0.000 2.102 307 F HA -0.157 4.370 4.527 0.001 0.000 0.298 307 F C 2.268 178.027 175.800 -0.068 0.000 1.105 307 F CA 1.809 59.846 58.000 0.063 0.000 1.239 307 F CB -0.720 38.335 39.000 0.091 0.000 0.991 307 F HN 0.076 nan 8.300 nan 0.000 0.474 308 A N -0.478 122.427 122.820 0.141 0.000 2.014 308 A HA -0.073 4.247 4.320 0.000 0.000 0.218 308 A C 2.010 179.487 177.584 -0.179 0.000 1.163 308 A CA 1.681 53.732 52.037 0.023 0.000 0.652 308 A CB -0.519 18.549 19.000 0.114 0.000 0.808 308 A HN 0.580 nan 8.150 nan 0.000 0.449 309 E N -1.250 118.833 120.200 -0.195 0.000 2.244 309 E HA 0.079 4.430 4.350 0.000 0.000 0.196 309 E C 1.640 177.963 176.600 -0.461 0.000 0.939 309 E CA 0.685 56.901 56.400 -0.306 0.000 0.884 309 E CB 0.295 29.914 29.700 -0.135 0.000 0.850 309 E HN 0.351 nan 8.360 nan 0.000 0.481 310 V N 0.793 120.448 119.914 -0.431 0.000 2.627 310 V HA -0.075 4.045 4.120 0.000 0.000 0.239 310 V C 2.130 177.941 176.094 -0.472 0.000 1.077 310 V CA 1.187 63.240 62.300 -0.412 0.000 1.103 310 V CB 0.008 31.393 31.823 -0.730 0.000 0.802 310 V HN 0.063 nan 8.190 nan 0.000 0.482 311 E N 0.855 120.674 120.200 -0.635 0.000 2.110 311 E HA -0.225 4.125 4.350 0.000 0.000 0.193 311 E C 2.114 178.421 176.600 -0.489 0.000 0.988 311 E CA 1.585 57.699 56.400 -0.476 0.000 0.804 311 E CB -0.179 29.221 29.700 -0.501 0.000 0.745 311 E HN 0.618 nan 8.360 nan 0.000 0.458 312 Q N -0.352 119.094 119.800 -0.591 0.000 2.403 312 Q HA 0.249 4.589 4.340 0.000 0.000 0.203 312 Q C 0.004 175.768 176.000 -0.394 0.000 0.932 312 Q CA 0.210 55.724 55.803 -0.483 0.000 0.945 312 Q CB 0.414 28.872 28.738 -0.467 0.000 1.045 312 Q HN 0.228 nan 8.270 nan 0.000 0.511 313 A N 1.088 123.669 122.820 -0.398 0.000 2.498 313 A HA 0.450 4.770 4.320 0.000 0.000 0.239 313 A C -0.164 177.148 177.584 -0.454 0.000 1.068 313 A CA 0.318 52.074 52.037 -0.469 0.000 0.766 313 A CB 0.222 19.020 19.000 -0.337 0.000 1.003 313 A HN 0.270 nan 8.150 nan 0.000 0.497 314 A N 1.894 124.322 122.820 -0.653 0.000 2.374 314 A HA 0.763 5.083 4.320 0.000 0.000 0.305 314 A C -1.028 176.160 177.584 -0.660 0.000 1.053 314 A CA -0.433 51.187 52.037 -0.695 0.000 0.726 314 A CB 0.722 19.076 19.000 -1.077 0.000 1.229 314 A HN 0.701 nan 8.150 nan 0.000 0.431 315 F N 0.610 120.490 119.950 -0.116 0.000 2.520 315 F HA 0.753 5.280 4.527 0.000 0.000 0.322 315 F C 0.591 176.491 175.800 0.167 0.000 1.103 315 F CA -0.411 57.564 58.000 -0.043 0.000 0.926 315 F CB 2.775 41.675 39.000 -0.167 0.000 1.154 315 F HN 0.491 nan 8.300 nan 0.000 0.453 316 T N 2.463 117.153 114.554 0.225 0.000 2.886 316 T HA 0.415 4.765 4.350 0.000 0.000 0.292 316 T C -2.389 172.235 174.700 -0.128 0.000 1.012 316 T CA -2.244 59.867 62.100 0.018 0.000 0.982 316 T CB 1.948 70.915 68.868 0.166 0.000 1.018 316 T HN 0.228 nan 8.240 nan 0.000 0.451 317 P HA 0.068 nan 4.420 nan 0.000 0.222 317 P C 1.210 178.584 177.300 0.123 0.000 1.147 317 P CA 0.737 63.775 63.100 -0.104 0.000 0.790 317 P CB 0.060 31.643 31.700 -0.195 0.000 0.780 318 A N -0.693 122.164 122.820 0.061 0.000 2.067 318 A HA -0.118 4.202 4.320 0.000 0.000 0.219 318 A C 1.235 179.012 177.584 0.322 0.000 1.158 318 A CA 1.026 53.184 52.037 0.202 0.000 0.661 318 A CB -1.077 17.976 19.000 0.089 0.000 0.801 318 A HN 0.135 nan 8.150 nan 0.000 0.452 319 N N 1.056 119.886 118.700 0.217 0.000 2.819 319 N HA 0.269 5.009 4.740 0.000 0.000 0.284 319 N C 0.007 175.677 175.510 0.267 0.000 1.196 319 N CA 0.303 53.469 53.050 0.192 0.000 1.114 319 N CB 0.344 38.904 38.487 0.122 0.000 1.437 319 N HN 0.384 nan 8.380 nan 0.000 0.518 320 V N -0.919 119.128 119.914 0.221 0.000 3.336 320 V HA 0.739 4.859 4.120 0.000 0.000 0.314 320 V C 0.620 176.698 176.094 -0.027 0.000 1.088 320 V CA -0.852 61.500 62.300 0.087 0.000 1.033 320 V CB 1.413 33.193 31.823 -0.072 0.000 1.181 320 V HN 0.121 nan 8.190 nan 0.000 0.449 321 V N -3.741 116.058 119.914 -0.192 0.000 3.040 321 V HA 0.725 4.845 4.120 0.000 0.000 0.312 321 V C -2.918 173.068 176.094 -0.180 0.000 1.115 321 V CA -2.790 59.416 62.300 -0.157 0.000 0.998 321 V CB 1.234 32.947 31.823 -0.182 0.000 1.042 321 V HN 0.800 nan 8.190 nan 0.000 0.433 322 P HA 0.332 nan 4.420 nan 0.000 0.264 322 P C 0.972 178.207 177.300 -0.107 0.000 1.183 322 P CA 2.015 65.060 63.100 -0.091 0.000 0.763 322 P CB 0.671 32.341 31.700 -0.051 0.000 0.807 323 G N 2.225 110.975 108.800 -0.083 0.000 2.213 323 G HA2 -0.198 3.762 3.960 0.000 0.000 0.236 323 G HA3 -0.198 3.762 3.960 0.000 0.000 0.236 323 G C 0.002 174.863 174.900 -0.066 0.000 0.991 323 G CA -0.308 44.761 45.100 -0.051 0.000 0.629 323 G HN 0.494 nan 8.290 nan 0.000 0.517 324 I N 0.693 121.173 120.570 -0.150 0.000 2.498 324 I HA 0.683 4.853 4.170 0.000 0.000 0.290 324 I C 0.622 176.657 176.117 -0.138 0.000 1.032 324 I CA -0.447 60.769 61.300 -0.139 0.000 1.073 324 I CB 2.038 39.804 38.000 -0.390 0.000 1.251 324 I HN 0.242 nan 8.210 nan 0.000 0.426 325 G N 3.877 112.656 108.800 -0.035 0.000 3.022 325 G HA2 0.621 4.581 3.960 0.000 0.000 0.284 325 G HA3 0.621 4.581 3.960 0.000 0.000 0.284 325 G C -1.375 173.559 174.900 0.056 0.000 1.375 325 G CA -0.503 44.487 45.100 -0.183 0.000 0.902 325 G HN 0.455 nan 8.290 nan 0.000 0.538 326 Y N -0.222 120.209 120.300 0.218 0.000 2.453 326 Y HA 0.624 5.175 4.550 0.001 0.000 0.344 326 Y C 1.170 177.163 175.900 0.155 0.000 1.323 326 Y CA -0.015 58.192 58.100 0.179 0.000 1.526 326 Y CB 1.389 39.896 38.460 0.078 0.000 1.603 326 Y HN 0.684 nan 8.280 nan 0.000 0.563 327 S N -0.603 115.207 115.700 0.183 0.000 2.638 327 S HA 0.359 4.829 4.470 0.000 0.000 0.274 327 S C -2.834 171.657 174.600 -0.182 0.000 1.157 327 S CA -1.417 56.775 58.200 -0.013 0.000 0.826 327 S CB 1.783 64.962 63.200 -0.036 0.000 1.139 327 S HN 0.383 nan 8.310 nan 0.000 0.474 328 P HA 0.143 nan 4.420 nan 0.000 0.259 328 P C -0.508 176.660 177.300 -0.220 0.000 1.480 328 P CA 0.054 62.972 63.100 -0.303 0.000 0.842 328 P CB -0.639 30.854 31.700 -0.346 0.000 1.513 329 D N 1.056 121.376 120.400 -0.134 0.000 2.382 329 D HA -0.008 4.632 4.640 0.000 0.000 0.259 329 D C 1.245 177.518 176.300 -0.044 0.000 1.224 329 D CA 0.040 54.043 54.000 0.005 0.000 0.894 329 D CB 0.817 41.610 40.800 -0.012 0.000 1.127 329 D HN 0.016 nan 8.370 nan 0.000 0.487 330 R N 3.248 123.781 120.500 0.056 0.000 2.127 330 R HA -0.123 4.217 4.340 0.000 0.000 0.238 330 R C 1.984 178.294 176.300 0.016 0.000 1.134 330 R CA 0.956 57.092 56.100 0.060 0.000 0.975 330 R CB 0.002 30.409 30.300 0.178 0.000 0.865 330 R HN 0.570 nan 8.270 nan 0.000 0.447 331 M N 0.188 119.801 119.600 0.022 0.000 2.077 331 M HA -0.129 4.351 4.480 0.000 0.000 0.261 331 M C 2.315 178.489 176.300 -0.211 0.000 1.070 331 M CA 1.144 56.442 55.300 -0.004 0.000 1.125 331 M CB -0.837 31.856 32.600 0.156 0.000 1.339 331 M HN 0.141 nan 8.290 nan 0.000 0.409 332 L N 1.157 122.047 121.223 -0.555 0.000 2.042 332 L HA -0.215 4.125 4.340 0.000 0.000 0.210 332 L C 2.436 179.078 176.870 -0.380 0.000 1.076 332 L CA 1.907 56.276 54.840 -0.785 0.000 0.749 332 L CB -0.864 40.603 42.059 -0.987 0.000 0.893 332 L HN 0.327 nan 8.230 nan 0.000 0.432 333 Q N -0.429 119.217 119.800 -0.256 0.000 2.084 333 Q HA -0.118 4.222 4.340 0.000 0.000 0.202 333 Q C 2.103 178.037 176.000 -0.111 0.000 0.978 333 Q CA 1.624 57.319 55.803 -0.180 0.000 0.844 333 Q CB -0.644 28.032 28.738 -0.103 0.000 0.898 333 Q HN 0.695 nan 8.270 nan 0.000 0.426 334 G N 0.787 109.549 108.800 -0.063 0.000 2.421 334 G HA2 -0.225 3.736 3.960 0.000 0.000 0.217 334 G HA3 -0.225 3.736 3.960 0.000 0.000 0.217 334 G C 1.495 176.417 174.900 0.037 0.000 1.143 334 G CA 0.207 45.318 45.100 0.018 0.000 0.784 334 G HN 0.254 nan 8.290 nan 0.000 0.541 335 R N -0.044 120.432 120.500 -0.040 0.000 2.120 335 R HA 0.056 4.396 4.340 0.000 0.000 0.234 335 R C 2.474 178.777 176.300 0.005 0.000 1.123 335 R CA 0.694 56.812 56.100 0.030 0.000 0.975 335 R CB -0.453 29.806 30.300 -0.068 0.000 0.866 335 R HN 0.335 nan 8.270 nan 0.000 0.446 336 L N -0.292 120.872 121.223 -0.099 0.000 2.129 336 L HA -0.220 4.120 4.340 0.000 0.000 0.212 336 L C 2.268 179.153 176.870 0.024 0.000 1.087 336 L CA 1.224 55.992 54.840 -0.120 0.000 0.757 336 L CB -0.449 41.451 42.059 -0.265 0.000 0.896 336 L HN 0.181 nan 8.230 nan 0.000 0.434 337 F N 0.913 120.827 119.950 -0.061 0.000 2.147 337 F HA -0.134 4.393 4.527 0.000 0.000 0.291 337 F C 2.816 178.601 175.800 -0.025 0.000 1.093 337 F CA 1.176 59.155 58.000 -0.034 0.000 1.263 337 F CB -0.567 38.411 39.000 -0.037 0.000 1.036 337 F HN 0.062 nan 8.300 nan 0.000 0.481 338 S N -0.567 114.941 115.700 -0.320 0.000 2.399 338 S HA -0.224 4.246 4.470 0.000 0.000 0.231 338 S C 2.008 176.299 174.600 -0.515 0.000 1.022 338 S CA 1.285 59.153 58.200 -0.553 0.000 0.983 338 S CB -1.418 61.613 63.200 -0.282 0.000 0.803 338 S HN 0.553 nan 8.310 nan 0.000 0.480 339 Y N 2.087 122.105 120.300 -0.470 0.000 2.130 339 Y HA 0.154 4.705 4.550 0.001 0.000 0.287 339 Y C 3.123 178.447 175.900 -0.961 0.000 1.124 339 Y CA 0.756 58.478 58.100 -0.630 0.000 1.118 339 Y CB -1.062 37.147 38.460 -0.419 0.000 0.994 339 Y HN 0.403 nan 8.280 nan 0.000 0.497 340 G N -0.380 108.198 108.800 -0.370 0.000 2.469 340 G HA2 -0.359 3.601 3.960 0.000 0.000 0.220 340 G HA3 -0.359 3.601 3.960 0.000 0.000 0.220 340 G C 1.149 175.906 174.900 -0.238 0.000 1.136 340 G CA 1.514 46.504 45.100 -0.182 0.000 0.759 340 G HN 0.407 nan 8.290 nan 0.000 0.562 341 D N -0.417 119.745 120.400 -0.398 0.000 2.084 341 D HA -0.126 4.515 4.640 0.000 0.000 0.194 341 D C 2.487 178.628 176.300 -0.264 0.000 0.990 341 D CA 1.843 55.607 54.000 -0.393 0.000 0.826 341 D CB -0.465 39.808 40.800 -0.878 0.000 0.971 341 D HN 0.179 nan 8.370 nan 0.000 0.453 342 T N -1.796 112.547 114.554 -0.352 0.000 2.904 342 T HA -0.101 4.249 4.350 0.000 0.000 0.267 342 T C 1.552 176.186 174.700 -0.110 0.000 1.059 342 T CA 1.353 63.337 62.100 -0.192 0.000 1.137 342 T CB -0.422 68.304 68.868 -0.237 0.000 0.879 342 T HN 0.343 nan 8.240 nan 0.000 0.467 343 H N 0.316 119.217 119.070 -0.281 0.000 2.352 343 H HA -0.021 4.536 4.556 0.000 0.000 0.299 343 H C 2.710 177.766 175.328 -0.453 0.000 1.097 343 H CA 1.267 56.982 56.048 -0.555 0.000 1.311 343 H CB 0.070 29.138 29.762 -1.157 0.000 1.377 343 H HN 0.270 nan 8.280 nan 0.000 0.504 344 R N -0.074 120.380 120.500 -0.076 0.000 2.096 344 R HA -0.185 4.156 4.340 0.000 0.000 0.235 344 R C 2.139 178.476 176.300 0.062 0.000 1.127 344 R CA 1.627 57.771 56.100 0.073 0.000 0.968 344 R CB -0.370 30.017 30.300 0.145 0.000 0.861 344 R HN 0.393 nan 8.270 nan 0.000 0.440 345 Y N 1.357 121.618 120.300 -0.064 0.000 2.153 345 Y HA -0.143 4.407 4.550 0.000 0.000 0.289 345 Y C 2.457 178.311 175.900 -0.076 0.000 1.127 345 Y CA 1.452 59.515 58.100 -0.061 0.000 1.131 345 Y CB -0.169 38.249 38.460 -0.069 0.000 0.995 345 Y HN -0.167 nan 8.280 nan 0.000 0.505 346 R N -0.259 120.111 120.500 -0.216 0.000 2.115 346 R HA -0.036 4.304 4.340 0.000 0.000 0.230 346 R C 1.381 177.517 176.300 -0.274 0.000 1.111 346 R CA 1.883 57.797 56.100 -0.309 0.000 0.976 346 R CB -0.128 30.107 30.300 -0.109 0.000 0.870 346 R HN 0.511 nan 8.270 nan 0.000 0.445 347 L N -1.333 119.761 121.223 -0.215 0.000 2.840 347 L HA 0.395 4.735 4.340 0.000 0.000 0.249 347 L C 0.411 177.245 176.870 -0.060 0.000 1.119 347 L CA 0.093 54.840 54.840 -0.155 0.000 0.930 347 L CB 1.251 43.194 42.059 -0.193 0.000 1.295 347 L HN 0.407 nan 8.230 nan 0.000 0.534 348 G N -0.015 108.763 108.800 -0.037 0.000 2.629 348 G HA2 -0.191 3.769 3.960 0.000 0.000 0.686 348 G HA3 -0.191 3.769 3.960 0.000 0.000 0.686 348 G C 0.098 175.122 174.900 0.207 0.000 1.232 348 G CA -0.337 44.793 45.100 0.051 0.000 0.803 348 G HN -0.246 nan 8.290 nan 0.000 0.638 349 V N 0.670 120.714 119.914 0.216 0.000 2.490 349 V HA -0.087 4.034 4.120 0.000 0.000 0.250 349 V C 1.857 178.073 176.094 0.204 0.000 1.061 349 V CA 2.425 64.877 62.300 0.252 0.000 1.064 349 V CB -0.322 31.618 31.823 0.195 0.000 0.670 349 V HN 0.660 nan 8.190 nan 0.000 0.461 350 N N -0.133 118.664 118.700 0.162 0.000 2.346 350 N HA 0.026 4.766 4.740 0.000 0.000 0.225 350 N C 1.212 176.730 175.510 0.015 0.000 1.144 350 N CA 0.593 53.682 53.050 0.065 0.000 0.837 350 N CB -0.180 38.367 38.487 0.100 0.000 1.069 350 N HN 0.881 nan 8.380 nan 0.000 0.487 351 Y N 0.486 120.766 120.300 -0.034 0.000 2.384 351 Y HA 0.038 4.588 4.550 0.000 0.000 0.289 351 Y C -1.126 174.685 175.900 -0.149 0.000 1.152 351 Y CA 0.384 58.422 58.100 -0.102 0.000 1.258 351 Y CB -1.565 36.818 38.460 -0.129 0.000 0.979 351 Y HN 0.001 nan 8.280 nan 0.000 0.549 352 P HA -0.098 nan 4.420 nan 0.000 0.230 352 P C 0.683 177.770 177.300 -0.355 0.000 1.158 352 P CA 1.548 64.334 63.100 -0.524 0.000 0.769 352 P CB -0.035 31.320 31.700 -0.576 0.000 0.807 353 Q N -1.094 118.566 119.800 -0.234 0.000 2.403 353 Q HA 0.129 4.469 4.340 0.000 0.000 0.203 353 Q C 0.487 176.411 176.000 -0.126 0.000 0.932 353 Q CA -0.070 55.633 55.803 -0.166 0.000 0.945 353 Q CB 0.037 28.733 28.738 -0.070 0.000 1.045 353 Q HN 0.331 nan 8.270 nan 0.000 0.511 354 I N 2.346 122.840 120.570 -0.126 0.000 2.556 354 I HA -0.006 4.165 4.170 0.000 0.000 0.284 354 I C -1.565 174.462 176.117 -0.150 0.000 1.114 354 I CA -1.806 59.426 61.300 -0.114 0.000 1.418 354 I CB 0.943 38.873 38.000 -0.115 0.000 1.394 354 I HN -0.109 nan 8.210 nan 0.000 0.552 355 P HA -0.212 nan 4.420 nan 0.000 0.216 355 P C 1.692 178.891 177.300 -0.168 0.000 1.154 355 P CA 0.996 64.008 63.100 -0.145 0.000 0.865 355 P CB 0.213 31.842 31.700 -0.118 0.000 0.789 356 V N -0.295 119.499 119.914 -0.200 0.000 2.626 356 V HA -0.160 3.961 4.120 0.000 0.000 0.252 356 V C 1.468 177.447 176.094 -0.192 0.000 1.067 356 V CA 1.946 64.097 62.300 -0.249 0.000 1.081 356 V CB -0.947 30.547 31.823 -0.548 0.000 0.686 356 V HN 0.100 nan 8.190 nan 0.000 0.468 357 N N -0.170 118.395 118.700 -0.224 0.000 2.353 357 N HA 0.068 4.808 4.740 0.000 0.000 0.185 357 N C 0.510 175.910 175.510 -0.184 0.000 1.098 357 N CA 0.228 53.145 53.050 -0.222 0.000 0.872 357 N CB 0.049 38.395 38.487 -0.235 0.000 0.970 357 N HN 0.539 nan 8.380 nan 0.000 0.467 358 K N 2.122 122.413 120.400 -0.182 0.000 2.326 358 K HA 0.176 4.496 4.320 0.000 0.000 0.275 358 K C -2.219 174.277 176.600 -0.172 0.000 1.018 358 K CA -1.351 54.774 56.287 -0.270 0.000 0.962 358 K CB 0.377 32.723 32.500 -0.257 0.000 0.953 358 K HN 0.030 nan 8.250 nan 0.000 0.475 359 P HA 0.079 nan 4.420 nan 0.000 0.272 359 P C -0.493 176.787 177.300 -0.034 0.000 1.230 359 P CA -0.097 62.956 63.100 -0.078 0.000 0.788 359 P CB 0.691 32.311 31.700 -0.134 0.000 0.949 360 R N -0.151 120.369 120.500 0.034 0.000 2.397 360 R HA 0.186 4.526 4.340 0.000 0.000 0.241 360 R C 0.441 176.767 176.300 0.043 0.000 0.914 360 R CA 0.001 56.093 56.100 -0.014 0.000 1.071 360 R CB -0.159 30.091 30.300 -0.084 0.000 1.116 360 R HN 0.620 nan 8.270 nan 0.000 0.524 361 C N -0.933 118.420 119.300 0.088 0.000 2.407 361 C HA 0.681 5.142 4.460 0.000 0.000 0.366 361 C C -2.401 172.668 174.990 0.132 0.000 1.213 361 C CA -2.805 56.269 59.018 0.093 0.000 2.011 361 C CB 1.359 29.156 27.740 0.094 0.000 2.306 361 C HN 0.007 nan 8.230 nan 0.000 0.527 362 P HA 0.371 nan 4.420 nan 0.000 0.267 362 P C -0.848 176.495 177.300 0.070 0.000 1.200 362 P CA 0.423 63.528 63.100 0.009 0.000 0.772 362 P CB 0.007 31.747 31.700 0.067 0.000 0.855 363 F N -0.572 119.229 119.950 -0.248 0.000 2.619 363 F HA 0.616 5.143 4.527 0.000 0.000 0.308 363 F C -0.850 174.685 175.800 -0.442 0.000 1.097 363 F CA -0.721 57.154 58.000 -0.208 0.000 0.953 363 F CB 1.669 40.552 39.000 -0.196 0.000 1.287 363 F HN 0.256 nan 8.300 nan 0.000 0.446 364 H N 1.627 120.856 119.070 0.265 0.000 3.198 364 H HA 0.293 4.849 4.556 0.000 0.000 0.317 364 H C -1.299 174.287 175.328 0.431 0.000 1.178 364 H CA -0.506 55.769 56.048 0.379 0.000 1.609 364 H CB 1.808 31.759 29.762 0.314 0.000 1.819 364 H HN 0.798 nan 8.280 nan 0.000 0.533 365 S N 1.192 117.213 115.700 0.535 0.000 2.565 365 S HA 0.195 4.665 4.470 0.000 0.000 0.290 365 S C 1.271 175.920 174.600 0.082 0.000 1.150 365 S CA -0.252 58.099 58.200 0.251 0.000 1.058 365 S CB 1.067 64.422 63.200 0.259 0.000 1.032 365 S HN 0.622 nan 8.310 nan 0.000 0.510 366 S N 2.722 118.244 115.700 -0.296 0.000 2.562 366 S HA 0.122 4.593 4.470 0.000 0.000 0.221 366 S C 0.652 175.161 174.600 -0.151 0.000 0.975 366 S CA -0.303 57.670 58.200 -0.379 0.000 0.918 366 S CB -0.326 62.529 63.200 -0.574 0.000 0.772 366 S HN 0.536 nan 8.310 nan 0.000 0.531 367 S N 2.478 118.145 115.700 -0.056 0.000 2.573 367 S HA 0.398 4.869 4.470 0.000 0.000 0.277 367 S C 0.254 174.814 174.600 -0.067 0.000 1.346 367 S CA -0.272 57.919 58.200 -0.013 0.000 1.034 367 S CB 0.300 63.537 63.200 0.062 0.000 0.879 367 S HN 0.381 nan 8.310 nan 0.000 0.528 368 R N 1.290 121.756 120.500 -0.057 0.000 2.740 368 R HA 0.469 4.809 4.340 0.000 0.000 0.273 368 R C -0.486 175.854 176.300 0.067 0.000 0.998 368 R CA -0.535 55.502 56.100 -0.105 0.000 0.900 368 R CB 1.224 31.396 30.300 -0.213 0.000 1.223 368 R HN 0.752 nan 8.270 nan 0.000 0.466 369 D N -0.186 120.314 120.400 0.167 0.000 3.555 369 D HA -0.170 4.470 4.640 0.000 0.000 0.215 369 D C 0.401 176.771 176.300 0.117 0.000 1.480 369 D CA 1.838 55.914 54.000 0.127 0.000 1.126 369 D CB -1.113 39.722 40.800 0.059 0.000 0.676 369 D HN 0.885 nan 8.370 nan 0.000 0.824 370 G N -1.643 107.197 108.800 0.068 0.000 2.781 370 G HA2 -0.118 3.842 3.960 0.000 0.000 0.683 370 G HA3 -0.118 3.842 3.960 0.000 0.000 0.683 370 G C -0.550 174.395 174.900 0.076 0.000 1.390 370 G CA -0.115 45.037 45.100 0.087 0.000 0.850 370 G HN 0.591 nan 8.290 nan 0.000 0.557 371 Y N 0.741 121.084 120.300 0.071 0.000 2.712 371 Y HA 0.250 4.800 4.550 0.000 0.000 0.333 371 Y C 1.856 177.792 175.900 0.060 0.000 1.225 371 Y CA 1.327 59.463 58.100 0.060 0.000 1.499 371 Y CB 0.435 38.925 38.460 0.051 0.000 1.288 371 Y HN 0.663 nan 8.280 nan 0.000 0.575 372 M N 1.807 121.536 119.600 0.215 0.000 2.461 372 M HA -0.284 4.197 4.480 0.000 0.000 0.203 372 M C -0.301 176.064 176.300 0.108 0.000 0.428 372 M CA 0.486 55.877 55.300 0.150 0.000 0.509 372 M CB -1.779 30.912 32.600 0.152 0.000 1.851 372 M HN 0.767 nan 8.290 nan 0.000 0.834 373 Q N 2.175 122.033 119.800 0.097 0.000 2.296 373 Q HA 0.253 4.593 4.340 0.000 0.000 0.262 373 Q C 1.099 177.127 176.000 0.047 0.000 0.981 373 Q CA 0.746 56.605 55.803 0.092 0.000 0.905 373 Q CB 0.738 29.545 28.738 0.115 0.000 1.186 373 Q HN 0.491 nan 8.270 nan 0.000 0.399 374 N N 3.336 122.058 118.700 0.038 0.000 2.457 374 N HA 0.013 4.754 4.740 0.000 0.000 0.180 374 N C 0.718 176.175 175.510 -0.089 0.000 1.050 374 N CA 0.820 53.872 53.050 0.005 0.000 0.906 374 N CB -0.155 38.354 38.487 0.038 0.000 0.968 374 N HN 0.798 nan 8.380 nan 0.000 0.445 375 G N 0.333 108.979 108.800 -0.256 0.000 2.221 375 G HA2 -0.374 3.586 3.960 0.000 0.000 0.265 375 G HA3 -0.374 3.586 3.960 0.000 0.000 0.265 375 G C 0.433 174.903 174.900 -0.717 0.000 1.041 375 G CA 0.553 45.297 45.100 -0.594 0.000 0.807 375 G HN 0.719 nan 8.290 nan 0.000 0.502 376 Y N -0.756 119.186 120.300 -0.596 0.000 2.256 376 Y HA -0.151 4.399 4.550 0.001 0.000 0.288 376 Y C 2.300 178.039 175.900 -0.269 0.000 1.155 376 Y CA 1.746 59.654 58.100 -0.320 0.000 1.203 376 Y CB -0.794 37.571 38.460 -0.159 0.000 0.980 376 Y HN 0.629 nan 8.280 nan 0.000 0.530 377 Y N 0.178 119.991 120.300 -0.812 0.000 2.583 377 Y HA 0.432 4.982 4.550 0.000 0.000 0.293 377 Y C 1.802 177.580 175.900 -0.204 0.000 1.157 377 Y CA -0.827 56.956 58.100 -0.529 0.000 1.315 377 Y CB -1.190 36.898 38.460 -0.620 0.000 1.021 377 Y HN 0.349 nan 8.280 nan 0.000 0.536 378 G N 0.820 109.605 108.800 -0.024 0.000 2.651 378 G HA2 -0.384 3.576 3.960 0.000 0.000 0.315 378 G HA3 -0.384 3.576 3.960 0.000 0.000 0.315 378 G C 1.116 176.097 174.900 0.135 0.000 1.258 378 G CA 1.007 46.136 45.100 0.048 0.000 1.002 378 G HN 0.471 nan 8.290 nan 0.000 0.551 379 S N 0.282 116.022 115.700 0.067 0.000 2.605 379 S HA 0.321 4.792 4.470 0.000 0.000 0.217 379 S C 0.822 175.437 174.600 0.025 0.000 0.958 379 S CA 0.284 58.513 58.200 0.048 0.000 0.919 379 S CB 0.084 63.298 63.200 0.024 0.000 0.780 379 S HN 0.677 nan 8.310 nan 0.000 0.507 380 L N 4.065 125.302 121.223 0.023 0.000 2.514 380 L HA 0.032 4.373 4.340 0.000 0.000 0.280 380 L C 0.845 177.687 176.870 -0.046 0.000 1.223 380 L CA 0.038 54.855 54.840 -0.038 0.000 0.864 380 L CB 0.306 42.341 42.059 -0.040 0.000 1.118 380 L HN 0.293 nan 8.230 nan 0.000 0.494 381 Q N 3.573 123.320 119.800 -0.089 0.000 2.354 381 Q HA -0.114 4.227 4.340 0.000 0.000 0.310 381 Q C -0.408 175.611 176.000 0.031 0.000 1.104 381 Q CA 0.589 56.357 55.803 -0.060 0.000 0.968 381 Q CB -0.082 28.512 28.738 -0.240 0.000 1.251 381 Q HN 0.817 nan 8.270 nan 0.000 0.411 382 N N 1.229 120.009 118.700 0.133 0.000 2.338 382 N HA 0.138 4.879 4.740 0.000 0.000 0.251 382 N C -1.033 174.606 175.510 0.215 0.000 1.199 382 N CA -0.418 52.724 53.050 0.154 0.000 0.879 382 N CB -0.041 38.467 38.487 0.036 0.000 1.159 382 N HN 0.634 nan 8.380 nan 0.000 0.514 383 Y N -2.421 117.956 120.300 0.128 0.000 2.625 383 Y HA 0.813 5.363 4.550 0.001 0.000 0.338 383 Y C -0.644 175.330 175.900 0.123 0.000 1.123 383 Y CA -1.200 56.943 58.100 0.072 0.000 1.046 383 Y CB 0.976 39.457 38.460 0.036 0.000 1.299 383 Y HN 0.033 nan 8.280 nan 0.000 0.464 384 T N -0.225 114.416 114.554 0.146 0.000 2.883 384 T HA 0.735 5.086 4.350 0.000 0.000 0.296 384 T C -2.715 172.091 174.700 0.177 0.000 1.117 384 T CA -1.444 60.716 62.100 0.099 0.000 1.006 384 T CB 1.415 70.319 68.868 0.059 0.000 1.191 384 T HN 0.826 nan 8.240 nan 0.000 0.508 385 P HA 0.654 nan 4.420 nan 0.000 0.277 385 P C -0.828 176.556 177.300 0.141 0.000 1.271 385 P CA -0.507 62.654 63.100 0.102 0.000 0.795 385 P CB 1.054 32.800 31.700 0.077 0.000 1.101 386 S N -1.818 113.925 115.700 0.072 0.000 2.547 386 S HA 0.334 4.804 4.470 0.000 0.000 0.270 386 S C 0.517 175.144 174.600 0.044 0.000 1.150 386 S CA -0.509 57.740 58.200 0.082 0.000 0.850 386 S CB 1.072 64.234 63.200 -0.062 0.000 1.118 386 S HN 0.317 nan 8.310 nan 0.000 0.461 387 S N 1.695 117.428 115.700 0.055 0.000 2.528 387 S HA 0.330 4.800 4.470 0.000 0.000 0.219 387 S C 0.447 175.053 174.600 0.010 0.000 0.985 387 S CA 0.046 58.264 58.200 0.030 0.000 0.914 387 S CB -0.354 62.867 63.200 0.035 0.000 0.776 387 S HN 0.514 nan 8.310 nan 0.000 0.526 388 L N 1.385 122.609 121.223 0.002 0.000 2.400 388 L HA 0.455 4.795 4.340 0.000 0.000 0.264 388 L C -2.398 174.438 176.870 -0.057 0.000 1.061 388 L CA -2.659 52.168 54.840 -0.022 0.000 0.799 388 L CB -0.349 41.702 42.059 -0.014 0.000 1.240 388 L HN -0.155 nan 8.230 nan 0.000 0.461 389 P HA 0.204 nan 4.420 nan 0.000 0.265 389 P C -0.234 176.976 177.300 -0.150 0.000 1.187 389 P CA 0.184 63.226 63.100 -0.096 0.000 0.766 389 P CB 0.602 32.247 31.700 -0.092 0.000 0.820 390 G N 0.748 109.444 108.800 -0.173 0.000 2.494 390 G HA2 0.277 4.237 3.960 0.000 0.000 0.308 390 G HA3 0.277 4.237 3.960 0.000 0.000 0.308 390 G C -1.553 173.206 174.900 -0.236 0.000 1.263 390 G CA -0.726 44.218 45.100 -0.261 0.000 0.840 390 G HN 0.288 nan 8.290 nan 0.000 0.479 391 Y N 1.441 121.668 120.300 -0.121 0.000 2.712 391 Y HA 0.322 4.872 4.550 0.000 0.000 0.333 391 Y C 0.830 176.698 175.900 -0.054 0.000 1.225 391 Y CA 0.400 58.455 58.100 -0.076 0.000 1.499 391 Y CB 0.727 39.152 38.460 -0.057 0.000 1.288 391 Y HN -0.079 nan 8.280 nan 0.000 0.575 392 K N 4.102 124.580 120.400 0.130 0.000 2.413 392 K HA 0.286 4.606 4.320 0.000 0.000 0.257 392 K C -0.694 175.954 176.600 0.079 0.000 0.946 392 K CA -0.702 55.625 56.287 0.068 0.000 0.823 392 K CB 1.846 34.358 32.500 0.020 0.000 1.109 392 K HN 0.694 nan 8.250 nan 0.000 0.427 393 E N 1.016 121.253 120.200 0.061 0.000 2.392 393 E HA 0.016 4.367 4.350 0.000 0.000 0.259 393 E C -0.438 176.187 176.600 0.042 0.000 1.108 393 E CA -0.229 56.203 56.400 0.052 0.000 0.916 393 E CB 0.624 30.348 29.700 0.040 0.000 0.989 393 E HN 0.275 nan 8.360 nan 0.000 0.432 394 D N 1.381 121.805 120.400 0.040 0.000 2.485 394 D HA 0.076 4.717 4.640 0.000 0.000 0.229 394 D C -0.082 176.232 176.300 0.024 0.000 1.101 394 D CA -0.218 53.800 54.000 0.031 0.000 0.906 394 D CB 0.413 41.233 40.800 0.034 0.000 1.019 394 D HN 0.274 nan 8.370 nan 0.000 0.516 395 K N 0.703 121.115 120.400 0.020 0.000 2.365 395 K HA -0.074 4.246 4.320 0.000 0.000 0.199 395 K C 1.830 178.437 176.600 0.012 0.000 1.045 395 K CA 0.624 56.922 56.287 0.017 0.000 0.962 395 K CB 0.171 32.680 32.500 0.016 0.000 0.759 395 K HN 0.343 nan 8.250 nan 0.000 0.469 396 S N 0.792 116.498 115.700 0.010 0.000 2.469 396 S HA -0.075 4.396 4.470 0.000 0.000 0.238 396 S C 1.949 176.550 174.600 0.002 0.000 0.998 396 S CA 0.852 59.056 58.200 0.006 0.000 0.957 396 S CB -0.086 63.118 63.200 0.007 0.000 0.764 396 S HN 0.266 nan 8.310 nan 0.000 0.514 397 A N 1.920 124.742 122.820 0.003 0.000 2.251 397 A HA 0.238 4.558 4.320 0.000 0.000 0.209 397 A C 1.110 178.689 177.584 -0.009 0.000 1.187 397 A CA -0.420 51.614 52.037 -0.005 0.000 0.823 397 A CB -0.562 18.437 19.000 -0.002 0.000 0.846 397 A HN 0.743 nan 8.150 nan 0.000 0.486 398 R N 0.432 120.932 120.500 -0.001 0.000 2.734 398 R HA 0.110 4.450 4.340 0.000 0.000 0.266 398 R C -1.097 175.197 176.300 -0.009 0.000 1.044 398 R CA -0.083 56.018 56.100 0.002 0.000 1.128 398 R CB 0.142 30.448 30.300 0.010 0.000 1.010 398 R HN 0.113 nan 8.270 nan 0.000 0.461 399 D N 2.734 123.130 120.400 -0.007 0.000 2.351 399 D HA 0.240 4.881 4.640 0.000 0.000 0.251 399 D C -2.010 174.287 176.300 -0.005 0.000 1.137 399 D CA -1.405 52.584 54.000 -0.019 0.000 0.879 399 D CB 0.900 41.692 40.800 -0.013 0.000 1.181 399 D HN 0.373 nan 8.370 nan 0.000 0.448 400 P HA 0.062 nan 4.420 nan 0.000 0.270 400 P C -0.570 176.746 177.300 0.026 0.000 1.223 400 P CA -0.232 62.862 63.100 -0.009 0.000 0.785 400 P CB 0.433 32.110 31.700 -0.038 0.000 0.923 401 K N 0.675 121.095 120.400 0.032 0.000 2.561 401 K HA 0.041 4.361 4.320 0.000 0.000 0.280 401 K C -0.369 176.313 176.600 0.135 0.000 0.975 401 K CA 0.664 56.986 56.287 0.058 0.000 1.024 401 K CB -0.050 32.458 32.500 0.013 0.000 0.883 401 K HN 0.342 nan 8.250 nan 0.000 0.496 402 F N 4.134 124.052 119.950 -0.053 0.000 2.445 402 F HA 0.237 4.764 4.527 0.000 0.000 0.348 402 F C -0.571 175.159 175.800 -0.117 0.000 1.125 402 F CA -1.601 56.368 58.000 -0.051 0.000 0.983 402 F CB 0.642 39.655 39.000 0.022 0.000 1.198 402 F HN 0.367 nan 8.300 nan 0.000 0.436 403 N N 6.607 125.089 118.700 -0.363 0.000 2.408 403 N HA 0.161 4.902 4.740 0.000 0.000 0.257 403 N C 0.965 175.982 175.510 -0.821 0.000 1.064 403 N CA -0.040 52.644 53.050 -0.611 0.000 0.952 403 N CB 0.903 38.970 38.487 -0.701 0.000 1.093 403 N HN 0.866 nan 8.380 nan 0.000 0.490 404 L N 2.603 123.405 121.223 -0.701 0.000 2.265 404 L HA -0.111 4.229 4.340 0.000 0.000 0.215 404 L C 2.103 178.940 176.870 -0.056 0.000 1.117 404 L CA 0.820 55.368 54.840 -0.486 0.000 0.782 404 L CB -0.380 41.534 42.059 -0.242 0.000 0.914 404 L HN 0.574 nan 8.230 nan 0.000 0.441 405 A N -0.617 122.143 122.820 -0.100 0.000 2.070 405 A HA -0.208 4.112 4.320 0.000 0.000 0.220 405 A C 1.853 179.576 177.584 0.232 0.000 1.159 405 A CA 1.157 53.303 52.037 0.181 0.000 0.656 405 A CB -0.881 18.146 19.000 0.044 0.000 0.800 405 A HN 0.537 nan 8.150 nan 0.000 0.453 406 H N -0.860 118.244 119.070 0.056 0.000 2.561 406 H HA 0.073 4.630 4.556 0.001 0.000 0.278 406 H C 1.660 177.100 175.328 0.186 0.000 1.014 406 H CA 1.003 57.133 56.048 0.137 0.000 1.211 406 H CB -0.039 29.855 29.762 0.220 0.000 1.365 406 H HN 0.776 nan 8.280 nan 0.000 0.594 407 I N -2.031 118.686 120.570 0.245 0.000 4.655 407 I HA 0.262 4.432 4.170 0.000 0.000 0.333 407 I C -0.020 176.119 176.117 0.037 0.000 1.312 407 I CA -0.316 61.105 61.300 0.200 0.000 1.270 407 I CB 0.917 39.069 38.000 0.254 0.000 1.318 407 I HN 0.048 nan 8.210 nan 0.000 0.456 408 E N 2.254 122.448 120.200 -0.010 0.000 2.447 408 E HA 0.339 4.690 4.350 0.000 0.000 0.279 408 E C -0.902 175.535 176.600 -0.271 0.000 1.053 408 E CA -0.820 55.467 56.400 -0.188 0.000 0.840 408 E CB 1.264 30.771 29.700 -0.321 0.000 1.409 408 E HN 0.199 nan 8.360 nan 0.000 0.461 409 K N -0.146 119.968 120.400 -0.477 0.000 2.438 409 K HA 0.350 4.670 4.320 0.000 0.000 0.206 409 K C -0.274 175.768 176.600 -0.931 0.000 1.081 409 K CA -0.270 55.698 56.287 -0.533 0.000 1.053 409 K CB 0.848 33.204 32.500 -0.241 0.000 0.908 409 K HN 0.417 nan 8.250 nan 0.000 0.556 410 E N 0.175 119.706 120.200 -1.115 0.000 2.266 410 E HA 0.375 4.725 4.350 0.000 0.000 0.268 410 E C -1.098 174.859 176.600 -1.071 0.000 0.879 410 E CA -0.805 55.045 56.400 -0.917 0.000 0.762 410 E CB 1.334 30.723 29.700 -0.519 0.000 1.199 410 E HN 0.160 nan 8.360 nan 0.000 0.422 411 F N -0.086 119.813 119.950 -0.085 0.000 2.915 411 F HA 0.187 4.715 4.527 0.000 0.000 0.347 411 F C 0.252 176.101 175.800 0.081 0.000 1.104 411 F CA -0.513 57.447 58.000 -0.066 0.000 1.126 411 F CB 0.814 39.771 39.000 -0.072 0.000 1.145 411 F HN 0.281 nan 8.300 nan 0.000 0.541 412 E N 1.310 121.729 120.200 0.364 0.000 2.398 412 E HA 0.193 4.543 4.350 0.000 0.000 0.263 412 E C -0.107 176.795 176.600 0.502 0.000 1.046 412 E CA -0.115 56.500 56.400 0.359 0.000 0.908 412 E CB 1.014 30.852 29.700 0.231 0.000 0.963 412 E HN -0.124 nan 8.360 nan 0.000 0.431 413 V N 3.747 123.850 119.914 0.313 0.000 2.521 413 V HA 0.189 4.309 4.120 0.000 0.000 0.286 413 V C -0.548 175.759 176.094 0.355 0.000 1.034 413 V CA 0.207 62.704 62.300 0.328 0.000 1.045 413 V CB -0.318 31.616 31.823 0.186 0.000 0.974 413 V HN 0.594 nan 8.190 nan 0.000 0.480 414 W N 4.415 125.764 121.300 0.082 0.000 2.926 414 W HA 0.336 4.996 4.660 0.000 0.000 0.361 414 W C -1.136 175.284 176.519 -0.165 0.000 1.195 414 W CA -1.333 55.861 57.345 -0.252 0.000 1.177 414 W CB 1.225 30.159 29.460 -0.876 0.000 1.453 414 W HN 0.543 nan 8.180 nan 0.000 0.571 415 N N 2.163 120.573 118.700 -0.483 0.000 2.521 415 N HA 0.145 4.886 4.740 0.000 0.000 0.236 415 N C -1.113 174.056 175.510 -0.569 0.000 1.067 415 N CA -0.102 52.706 53.050 -0.403 0.000 0.939 415 N CB -0.043 38.209 38.487 -0.391 0.000 1.201 415 N HN 0.307 nan 8.380 nan 0.000 0.511 416 W N 1.192 122.405 121.300 -0.144 0.000 2.358 416 W HA 0.167 4.827 4.660 0.001 0.000 0.307 416 W C 0.604 177.089 176.519 -0.056 0.000 1.203 416 W CA -0.631 56.682 57.345 -0.053 0.000 1.279 416 W CB 0.650 30.148 29.460 0.063 0.000 1.264 416 W HN 0.353 nan 8.180 nan 0.000 0.474 417 D N 2.919 123.384 120.400 0.109 0.000 2.389 417 D HA -0.156 4.485 4.640 0.000 0.000 0.263 417 D C 0.815 177.265 176.300 0.249 0.000 1.255 417 D CA 0.477 54.551 54.000 0.124 0.000 0.914 417 D CB 0.314 41.154 40.800 0.066 0.000 1.116 417 D HN 0.529 nan 8.370 nan 0.000 0.502 418 Y N 3.946 124.324 120.300 0.131 0.000 2.256 418 Y HA -0.215 4.335 4.550 0.000 0.000 0.288 418 Y C 2.162 178.145 175.900 0.138 0.000 1.155 418 Y CA 1.006 59.192 58.100 0.143 0.000 1.203 418 Y CB 0.346 38.877 38.460 0.118 0.000 0.980 418 Y HN 0.420 nan 8.280 nan 0.000 0.530 419 R N -0.657 120.041 120.500 0.330 0.000 2.189 419 R HA -0.096 4.245 4.340 0.000 0.000 0.223 419 R C 2.275 178.690 176.300 0.192 0.000 1.092 419 R CA 0.805 57.061 56.100 0.260 0.000 0.989 419 R CB -0.274 30.156 30.300 0.217 0.000 0.876 419 R HN 0.303 nan 8.270 nan 0.000 0.457 420 A N 0.675 123.606 122.820 0.185 0.000 2.067 420 A HA -0.132 4.189 4.320 0.000 0.000 0.217 420 A C 1.572 179.236 177.584 0.133 0.000 1.156 420 A CA 1.322 53.450 52.037 0.151 0.000 0.683 420 A CB -0.071 19.032 19.000 0.172 0.000 0.808 420 A HN 0.234 nan 8.150 nan 0.000 0.455 421 D N -0.979 119.511 120.400 0.150 0.000 2.240 421 D HA -0.015 4.625 4.640 0.000 0.000 0.206 421 D C -0.022 176.344 176.300 0.109 0.000 0.963 421 D CA 0.709 54.762 54.000 0.089 0.000 0.863 421 D CB 0.269 41.081 40.800 0.021 0.000 0.973 421 D HN 0.285 nan 8.370 nan 0.000 0.501 422 D N -0.823 119.691 120.400 0.190 0.000 2.891 422 D HA 0.090 4.730 4.640 0.000 0.000 0.224 422 D C -1.066 175.227 176.300 -0.012 0.000 1.321 422 D CA -0.263 53.822 54.000 0.141 0.000 0.929 422 D CB 1.479 42.479 40.800 0.334 0.000 1.551 422 D HN 0.025 nan 8.370 nan 0.000 0.574 423 S N 2.023 117.567 115.700 -0.260 0.000 2.809 423 S HA 0.131 4.601 4.470 0.000 0.000 0.248 423 S C -0.030 173.930 174.600 -1.066 0.000 1.071 423 S CA -0.684 57.016 58.200 -0.834 0.000 1.059 423 S CB 0.280 63.244 63.200 -0.393 0.000 0.923 423 S HN 0.293 nan 8.310 nan 0.000 0.516 424 D N 1.556 121.595 120.400 -0.602 0.000 2.619 424 D HA 0.253 4.893 4.640 0.000 0.000 0.224 424 D C 0.203 176.319 176.300 -0.306 0.000 1.133 424 D CA -0.585 53.225 54.000 -0.315 0.000 1.017 424 D CB -0.434 40.338 40.800 -0.047 0.000 1.077 424 D HN 0.511 nan 8.370 nan 0.000 0.503 425 Y N -0.113 119.986 120.300 -0.335 0.000 2.475 425 Y HA -0.031 4.520 4.550 0.001 0.000 0.289 425 Y C 0.999 176.591 175.900 -0.514 0.000 1.121 425 Y CA 0.335 58.078 58.100 -0.595 0.000 1.257 425 Y CB 0.165 37.950 38.460 -1.124 0.000 1.026 425 Y HN 0.315 nan 8.280 nan 0.000 0.555 426 Y N -2.108 118.286 120.300 0.158 0.000 2.462 426 Y HA 0.037 4.587 4.550 0.000 0.000 0.253 426 Y C 2.187 178.154 175.900 0.111 0.000 1.095 426 Y CA 0.095 58.271 58.100 0.126 0.000 1.283 426 Y CB -0.025 38.510 38.460 0.124 0.000 1.138 426 Y HN -0.082 nan 8.280 nan 0.000 0.522 427 T N 0.384 115.082 114.554 0.240 0.000 2.643 427 T HA -0.206 4.144 4.350 0.000 0.000 0.264 427 T C 1.733 176.544 174.700 0.186 0.000 1.045 427 T CA 1.809 64.051 62.100 0.237 0.000 1.155 427 T CB -0.216 68.834 68.868 0.302 0.000 0.863 427 T HN 0.390 nan 8.240 nan 0.000 0.420 428 Q N 0.188 120.030 119.800 0.070 0.000 2.083 428 Q HA -0.023 4.317 4.340 0.000 0.000 0.198 428 Q C -0.512 175.282 176.000 -0.344 0.000 0.969 428 Q CA 1.110 56.869 55.803 -0.072 0.000 0.838 428 Q CB -1.031 27.631 28.738 -0.128 0.000 0.900 428 Q HN 0.434 nan 8.270 nan 0.000 0.436 429 P HA -0.150 nan 4.420 nan 0.000 0.216 429 P C 1.329 178.710 177.300 0.135 0.000 1.150 429 P CA 1.868 64.864 63.100 -0.174 0.000 0.837 429 P CB -0.359 31.403 31.700 0.105 0.000 0.786 430 G N -0.023 108.887 108.800 0.183 0.000 2.421 430 G HA2 -0.243 3.718 3.960 0.000 0.000 0.216 430 G HA3 -0.243 3.718 3.960 0.000 0.000 0.216 430 G C 1.252 176.275 174.900 0.205 0.000 1.171 430 G CA 0.907 46.151 45.100 0.240 0.000 0.775 430 G HN 0.169 nan 8.290 nan 0.000 0.543 431 D N -0.480 120.008 120.400 0.147 0.000 2.117 431 D HA -0.134 4.506 4.640 0.000 0.000 0.197 431 D C 1.957 178.296 176.300 0.066 0.000 0.987 431 D CA 0.908 54.968 54.000 0.102 0.000 0.829 431 D CB -0.381 40.476 40.800 0.095 0.000 0.961 431 D HN 0.368 nan 8.370 nan 0.000 0.460 432 Y N 0.530 120.791 120.300 -0.066 0.000 2.145 432 Y HA -0.315 4.235 4.550 0.000 0.000 0.286 432 Y C 2.356 178.251 175.900 -0.009 0.000 1.145 432 Y CA 1.469 59.551 58.100 -0.031 0.000 1.148 432 Y CB -0.815 37.617 38.460 -0.046 0.000 0.981 432 Y HN 0.007 nan 8.280 nan 0.000 0.507 433 Y N 1.080 121.284 120.300 -0.160 0.000 2.114 433 Y HA -0.280 4.270 4.550 0.001 0.000 0.282 433 Y C 2.462 178.192 175.900 -0.284 0.000 1.165 433 Y CA 2.322 60.239 58.100 -0.305 0.000 1.148 433 Y CB -0.468 37.861 38.460 -0.218 0.000 0.972 433 Y HN 0.047 nan 8.280 nan 0.000 0.504 434 R N -0.249 120.183 120.500 -0.114 0.000 2.148 434 R HA -0.108 4.232 4.340 0.000 0.000 0.227 434 R C 2.525 178.678 176.300 -0.245 0.000 1.103 434 R CA 1.204 57.206 56.100 -0.163 0.000 0.983 434 R CB -0.427 29.888 30.300 0.025 0.000 0.874 434 R HN 0.503 nan 8.270 nan 0.000 0.451 435 S N 0.369 115.912 115.700 -0.261 0.000 2.481 435 S HA 0.017 4.487 4.470 0.000 0.000 0.231 435 S C 0.919 175.317 174.600 -0.336 0.000 0.996 435 S CA 0.130 58.182 58.200 -0.246 0.000 0.942 435 S CB -0.146 62.946 63.200 -0.181 0.000 0.768 435 S HN 0.098 nan 8.310 nan 0.000 0.520 436 L N 2.821 123.747 121.223 -0.494 0.000 2.397 436 L HA 0.388 4.728 4.340 0.000 0.000 0.271 436 L C -2.078 174.566 176.870 -0.377 0.000 1.148 436 L CA -2.308 52.238 54.840 -0.490 0.000 0.825 436 L CB 0.128 41.804 42.059 -0.639 0.000 1.117 436 L HN 0.100 nan 8.230 nan 0.000 0.456 437 P HA 0.008 nan 4.420 nan 0.000 0.270 437 P C 0.125 177.278 177.300 -0.245 0.000 1.223 437 P CA -0.242 62.726 63.100 -0.220 0.000 0.785 437 P CB 0.782 32.384 31.700 -0.163 0.000 0.923 438 A N 2.320 125.028 122.820 -0.187 0.000 1.972 438 A HA -0.202 4.118 4.320 0.000 0.000 0.219 438 A C 1.748 179.232 177.584 -0.167 0.000 1.169 438 A CA 1.938 53.870 52.037 -0.175 0.000 0.635 438 A CB -1.224 17.712 19.000 -0.107 0.000 0.810 438 A HN 0.690 nan 8.150 nan 0.000 0.446 439 D N -0.249 120.069 120.400 -0.137 0.000 2.183 439 D HA -0.209 4.431 4.640 0.000 0.000 0.203 439 D C 1.697 177.903 176.300 -0.156 0.000 0.969 439 D CA 1.419 55.352 54.000 -0.112 0.000 0.842 439 D CB -0.574 40.184 40.800 -0.071 0.000 0.957 439 D HN 0.692 nan 8.370 nan 0.000 0.484 440 E N 1.091 121.164 120.200 -0.212 0.000 2.072 440 E HA -0.133 4.217 4.350 0.000 0.000 0.190 440 E C 1.996 178.395 176.600 -0.336 0.000 0.982 440 E CA 0.546 56.786 56.400 -0.267 0.000 0.803 440 E CB 0.122 29.638 29.700 -0.306 0.000 0.755 440 E HN 0.133 nan 8.360 nan 0.000 0.453 441 K N 0.272 120.419 120.400 -0.422 0.000 2.113 441 K HA -0.172 4.148 4.320 0.000 0.000 0.208 441 K C 2.053 178.227 176.600 -0.710 0.000 1.047 441 K CA 1.369 57.291 56.287 -0.607 0.000 0.928 441 K CB 0.002 32.133 32.500 -0.614 0.000 0.716 441 K HN 0.122 nan 8.250 nan 0.000 0.446 442 E N 0.465 120.438 120.200 -0.378 0.000 2.158 442 E HA -0.088 4.262 4.350 0.000 0.000 0.191 442 E C 1.968 178.502 176.600 -0.110 0.000 0.982 442 E CA 0.794 57.078 56.400 -0.193 0.000 0.823 442 E CB 0.006 29.689 29.700 -0.028 0.000 0.766 442 E HN 0.265 nan 8.360 nan 0.000 0.468 443 R N 0.406 120.832 120.500 -0.124 0.000 2.081 443 R HA -0.095 4.246 4.340 0.000 0.000 0.235 443 R C 2.522 178.794 176.300 -0.046 0.000 1.131 443 R CA 0.930 56.997 56.100 -0.055 0.000 0.960 443 R CB -0.452 29.808 30.300 -0.067 0.000 0.856 443 R HN 0.107 nan 8.270 nan 0.000 0.436 444 L N 0.220 121.361 121.223 -0.137 0.000 2.017 444 L HA -0.192 4.148 4.340 0.000 0.000 0.208 444 L C 1.899 178.792 176.870 0.037 0.000 1.073 444 L CA 1.875 56.670 54.840 -0.075 0.000 0.745 444 L CB -0.392 41.567 42.059 -0.166 0.000 0.894 444 L HN 0.203 nan 8.230 nan 0.000 0.432 445 H N -1.342 117.745 119.070 0.028 0.000 2.352 445 H HA -0.214 4.342 4.556 0.001 0.000 0.299 445 H C 1.818 177.178 175.328 0.054 0.000 1.097 445 H CA 1.301 57.373 56.048 0.040 0.000 1.311 445 H CB -0.053 29.736 29.762 0.045 0.000 1.377 445 H HN 0.515 nan 8.280 nan 0.000 0.504 446 D N -0.285 120.228 120.400 0.188 0.000 2.117 446 D HA -0.118 4.523 4.640 0.000 0.000 0.198 446 D C 2.062 178.421 176.300 0.098 0.000 0.982 446 D CA 1.544 55.647 54.000 0.171 0.000 0.828 446 D CB -0.048 40.855 40.800 0.172 0.000 0.967 446 D HN 0.146 nan 8.370 nan 0.000 0.464 447 T N -0.007 114.610 114.554 0.106 0.000 2.684 447 T HA -0.125 4.225 4.350 0.000 0.000 0.267 447 T C 2.012 176.813 174.700 0.169 0.000 1.036 447 T CA 1.205 63.380 62.100 0.124 0.000 1.148 447 T CB -0.235 68.718 68.868 0.141 0.000 0.863 447 T HN 0.204 nan 8.240 nan 0.000 0.436 448 I N 0.759 121.443 120.570 0.189 0.000 2.233 448 I HA -0.015 4.155 4.170 0.000 0.000 0.243 448 I C 2.948 179.120 176.117 0.091 0.000 1.093 448 I CA 1.122 62.560 61.300 0.230 0.000 1.380 448 I CB -0.796 37.319 38.000 0.192 0.000 1.067 448 I HN 0.294 nan 8.210 nan 0.000 0.413 449 G N 0.478 109.303 108.800 0.042 0.000 2.442 449 G HA2 -0.280 3.681 3.960 0.000 0.000 0.219 449 G HA3 -0.280 3.681 3.960 0.000 0.000 0.219 449 G C 1.603 176.442 174.900 -0.103 0.000 1.141 449 G CA 0.582 45.682 45.100 0.000 0.000 0.763 449 G HN 0.314 nan 8.290 nan 0.000 0.554 450 E N 0.848 120.876 120.200 -0.286 0.000 2.077 450 E HA -0.133 4.217 4.350 0.000 0.000 0.193 450 E C 2.628 179.189 176.600 -0.066 0.000 0.989 450 E CA 1.325 57.415 56.400 -0.517 0.000 0.800 450 E CB -0.444 28.918 29.700 -0.564 0.000 0.746 450 E HN 0.342 nan 8.360 nan 0.000 0.452 451 S N 0.111 115.899 115.700 0.148 0.000 2.345 451 S HA -0.062 4.408 4.470 0.000 0.000 0.220 451 S C 2.251 177.010 174.600 0.265 0.000 1.031 451 S CA 0.938 59.390 58.200 0.420 0.000 0.996 451 S CB -0.277 63.372 63.200 0.748 0.000 0.882 451 S HN 0.317 nan 8.310 nan 0.000 0.445 452 L N 1.156 122.356 121.223 -0.038 0.000 2.187 452 L HA -0.080 4.260 4.340 0.000 0.000 0.213 452 L C 2.721 179.511 176.870 -0.133 0.000 1.100 452 L CA 1.045 55.710 54.840 -0.291 0.000 0.765 452 L CB -0.575 41.246 42.059 -0.395 0.000 0.904 452 L HN 0.430 nan 8.230 nan 0.000 0.437 453 A N -1.378 121.370 122.820 -0.120 0.000 2.121 453 A HA -0.176 4.144 4.320 0.000 0.000 0.218 453 A C 1.894 179.341 177.584 -0.230 0.000 1.154 453 A CA 0.936 52.880 52.037 -0.155 0.000 0.679 453 A CB -0.630 18.285 19.000 -0.141 0.000 0.795 453 A HN 0.456 nan 8.150 nan 0.000 0.458 454 H N -0.862 118.107 119.070 -0.169 0.000 2.535 454 H HA 0.105 4.661 4.556 0.000 0.000 0.273 454 H C 0.173 175.475 175.328 -0.044 0.000 0.983 454 H CA 0.471 56.406 56.048 -0.189 0.000 1.238 454 H CB -0.036 29.379 29.762 -0.578 0.000 1.412 454 H HN 0.218 nan 8.280 nan 0.000 0.562 455 V N 2.662 122.638 119.914 0.103 0.000 2.572 455 V HA -0.055 4.065 4.120 0.000 0.000 0.291 455 V C 1.629 177.736 176.094 0.020 0.000 1.039 455 V CA 0.739 63.112 62.300 0.123 0.000 1.055 455 V CB 1.379 33.279 31.823 0.128 0.000 0.969 455 V HN 0.458 nan 8.190 nan 0.000 0.482 456 T N 0.423 114.951 114.554 -0.044 0.000 3.086 456 T HA 0.105 4.455 4.350 0.000 0.000 0.250 456 T C 0.524 175.011 174.700 -0.355 0.000 1.074 456 T CA 0.200 62.173 62.100 -0.211 0.000 0.988 456 T CB -0.200 68.500 68.868 -0.280 0.000 0.988 456 T HN 0.677 nan 8.240 nan 0.000 0.530 457 H N 1.393 120.486 119.070 0.039 0.000 2.673 457 H HA 0.387 4.944 4.556 0.000 0.000 0.293 457 H C 0.807 176.144 175.328 0.015 0.000 1.065 457 H CA -0.554 55.511 56.048 0.028 0.000 1.236 457 H CB 1.905 31.690 29.762 0.038 0.000 1.389 457 H HN 0.213 nan 8.280 nan 0.000 0.481 458 K N 2.556 123.004 120.400 0.080 0.000 2.211 458 K HA -0.171 4.149 4.320 0.000 0.000 0.204 458 K C 0.846 177.467 176.600 0.037 0.000 1.047 458 K CA 1.411 57.719 56.287 0.035 0.000 0.935 458 K CB 0.453 32.959 32.500 0.010 0.000 0.728 458 K HN 0.378 nan 8.250 nan 0.000 0.452 459 E N 0.673 120.909 120.200 0.060 0.000 2.118 459 E HA -0.172 4.178 4.350 0.000 0.000 0.195 459 E C 1.769 178.382 176.600 0.022 0.000 0.992 459 E CA 1.388 57.806 56.400 0.029 0.000 0.804 459 E CB -0.120 29.597 29.700 0.028 0.000 0.741 459 E HN 0.385 nan 8.360 nan 0.000 0.458 460 I N -0.088 120.522 120.570 0.067 0.000 2.252 460 I HA -0.223 3.947 4.170 0.000 0.000 0.245 460 I C 2.040 178.177 176.117 0.033 0.000 1.102 460 I CA 0.671 62.017 61.300 0.077 0.000 1.385 460 I CB -0.192 37.904 38.000 0.160 0.000 1.064 460 I HN 0.003 nan 8.210 nan 0.000 0.414 461 V N 0.822 120.741 119.914 0.008 0.000 2.343 461 V HA -0.281 3.839 4.120 0.000 0.000 0.247 461 V C 2.074 178.119 176.094 -0.082 0.000 1.051 461 V CA 1.952 64.214 62.300 -0.063 0.000 1.036 461 V CB -0.677 31.108 31.823 -0.063 0.000 0.654 461 V HN 0.390 nan 8.190 nan 0.000 0.451 462 D N -0.043 120.319 120.400 -0.064 0.000 2.097 462 D HA -0.190 4.450 4.640 0.000 0.000 0.195 462 D C 2.149 178.361 176.300 -0.147 0.000 0.989 462 D CA 1.407 55.355 54.000 -0.086 0.000 0.827 462 D CB -0.244 40.520 40.800 -0.060 0.000 0.966 462 D HN 0.381 nan 8.370 nan 0.000 0.456 463 K N 0.195 120.505 120.400 -0.150 0.000 2.074 463 K HA -0.244 4.076 4.320 0.000 0.000 0.209 463 K C 2.113 178.434 176.600 -0.465 0.000 1.048 463 K CA 1.423 57.554 56.287 -0.260 0.000 0.926 463 K CB 0.055 32.466 32.500 -0.149 0.000 0.713 463 K HN -0.090 nan 8.250 nan 0.000 0.444 464 Q N 0.716 120.343 119.800 -0.288 0.000 2.079 464 Q HA -0.053 4.288 4.340 0.000 0.000 0.200 464 Q C 1.881 177.557 176.000 -0.541 0.000 0.974 464 Q CA 1.383 56.975 55.803 -0.352 0.000 0.840 464 Q CB -0.079 28.551 28.738 -0.179 0.000 0.898 464 Q HN 0.367 nan 8.270 nan 0.000 0.430 465 L N 0.300 121.353 121.223 -0.282 0.000 2.083 465 L HA -0.158 4.182 4.340 0.000 0.000 0.209 465 L C 2.359 179.123 176.870 -0.176 0.000 1.083 465 L CA 1.059 55.837 54.840 -0.104 0.000 0.752 465 L CB -0.493 41.549 42.059 -0.029 0.000 0.899 465 L HN 0.231 nan 8.230 nan 0.000 0.433 466 E N -0.332 119.709 120.200 -0.265 0.000 2.085 466 E HA -0.221 4.129 4.350 0.000 0.000 0.194 466 E C 2.181 178.611 176.600 -0.283 0.000 0.994 466 E CA 1.232 57.474 56.400 -0.263 0.000 0.801 466 E CB -0.264 29.272 29.700 -0.272 0.000 0.743 466 E HN 0.548 nan 8.360 nan 0.000 0.453 467 H N -0.309 118.597 119.070 -0.274 0.000 2.319 467 H HA -0.095 4.462 4.556 0.001 0.000 0.299 467 H C 2.232 177.384 175.328 -0.294 0.000 1.092 467 H CA 0.981 56.869 56.048 -0.266 0.000 1.302 467 H CB -0.861 28.785 29.762 -0.193 0.000 1.373 467 H HN 0.249 nan 8.280 nan 0.000 0.497 468 F N 1.127 120.972 119.950 -0.176 0.000 2.134 468 F HA -0.166 4.361 4.527 0.000 0.000 0.299 468 F C 2.720 178.320 175.800 -0.333 0.000 1.097 468 F CA 0.815 58.515 58.000 -0.499 0.000 1.264 468 F CB -0.022 38.549 39.000 -0.715 0.000 1.001 468 F HN 0.066 nan 8.300 nan 0.000 0.479 469 K N 1.072 121.431 120.400 -0.067 0.000 2.097 469 K HA -0.196 4.124 4.320 0.000 0.000 0.206 469 K C 1.845 178.381 176.600 -0.107 0.000 1.049 469 K CA 1.395 57.635 56.287 -0.077 0.000 0.933 469 K CB -0.077 32.372 32.500 -0.085 0.000 0.717 469 K HN 0.222 nan 8.250 nan 0.000 0.442 470 K N -0.271 119.989 120.400 -0.234 0.000 2.217 470 K HA -0.061 4.259 4.320 0.000 0.000 0.202 470 K C 2.026 178.553 176.600 -0.123 0.000 1.051 470 K CA 0.888 56.979 56.287 -0.326 0.000 0.952 470 K CB 0.032 31.986 32.500 -0.909 0.000 0.736 470 K HN 0.155 nan 8.250 nan 0.000 0.453 471 A N 1.025 123.844 122.820 -0.001 0.000 1.854 471 A HA -0.097 4.223 4.320 0.000 0.000 0.214 471 A C 0.734 178.406 177.584 0.147 0.000 1.192 471 A CA 1.166 53.312 52.037 0.181 0.000 0.611 471 A CB 0.163 19.340 19.000 0.296 0.000 0.832 471 A HN 0.252 nan 8.150 nan 0.000 0.442 472 D N -3.383 117.073 120.400 0.094 0.000 2.871 472 D HA 0.266 4.907 4.640 0.000 0.000 0.209 472 D C -2.663 173.657 176.300 0.032 0.000 1.292 472 D CA -1.129 52.916 54.000 0.075 0.000 0.869 472 D CB 1.509 42.370 40.800 0.102 0.000 1.663 472 D HN -0.194 nan 8.370 nan 0.000 0.557 473 P HA -0.076 nan 4.420 nan 0.000 0.218 473 P C 1.004 178.316 177.300 0.021 0.000 1.148 473 P CA 1.157 64.267 63.100 0.016 0.000 0.822 473 P CB 0.424 32.136 31.700 0.021 0.000 0.784 474 K N -2.011 118.427 120.400 0.064 0.000 2.288 474 K HA -0.117 4.204 4.320 0.000 0.000 0.201 474 K C 2.112 178.755 176.600 0.071 0.000 1.048 474 K CA 0.773 57.117 56.287 0.096 0.000 0.956 474 K CB -0.418 32.207 32.500 0.209 0.000 0.746 474 K HN 0.270 nan 8.250 nan 0.000 0.461 475 Y N 0.903 121.037 120.300 -0.277 0.000 2.133 475 Y HA -0.277 4.273 4.550 0.001 0.000 0.287 475 Y C 2.305 178.012 175.900 -0.321 0.000 1.134 475 Y CA 0.943 58.730 58.100 -0.521 0.000 1.133 475 Y CB 0.056 37.957 38.460 -0.933 0.000 0.987 475 Y HN 0.071 nan 8.280 nan 0.000 0.502 476 A N 0.175 122.971 122.820 -0.041 0.000 1.933 476 A HA -0.262 4.059 4.320 0.000 0.000 0.218 476 A C 1.993 179.530 177.584 -0.078 0.000 1.175 476 A CA 1.882 53.893 52.037 -0.043 0.000 0.628 476 A CB -0.831 18.164 19.000 -0.007 0.000 0.814 476 A HN 0.678 nan 8.150 nan 0.000 0.444 477 E N -0.501 119.648 120.200 -0.085 0.000 2.077 477 E HA -0.087 4.263 4.350 0.000 0.000 0.193 477 E C 2.030 178.511 176.600 -0.198 0.000 0.989 477 E CA 1.199 57.539 56.400 -0.101 0.000 0.800 477 E CB -0.470 29.193 29.700 -0.062 0.000 0.746 477 E HN 0.474 nan 8.360 nan 0.000 0.452 478 G N 0.174 108.725 108.800 -0.415 0.000 2.402 478 G HA2 -0.215 3.745 3.960 0.000 0.000 0.216 478 G HA3 -0.215 3.745 3.960 0.000 0.000 0.216 478 G C 1.652 176.262 174.900 -0.482 0.000 1.162 478 G CA 0.889 45.494 45.100 -0.825 0.000 0.777 478 G HN 0.236 nan 8.290 nan 0.000 0.539 479 V N 0.746 120.459 119.914 -0.336 0.000 2.295 479 V HA -0.146 3.975 4.120 0.000 0.000 0.246 479 V C 2.662 178.715 176.094 -0.070 0.000 1.049 479 V CA 2.250 64.474 62.300 -0.127 0.000 1.024 479 V CB -0.428 31.266 31.823 -0.216 0.000 0.648 479 V HN 0.409 nan 8.190 nan 0.000 0.447 480 K N 0.254 120.610 120.400 -0.074 0.000 2.063 480 K HA -0.261 4.059 4.320 0.000 0.000 0.208 480 K C 2.306 178.886 176.600 -0.034 0.000 1.048 480 K CA 1.890 58.151 56.287 -0.044 0.000 0.928 480 K CB -0.180 32.293 32.500 -0.044 0.000 0.713 480 K HN 0.358 nan 8.250 nan 0.000 0.442 481 K N -0.241 120.130 120.400 -0.048 0.000 2.057 481 K HA -0.103 4.217 4.320 0.000 0.000 0.206 481 K C 1.963 178.567 176.600 0.006 0.000 1.050 481 K CA 1.179 57.450 56.287 -0.027 0.000 0.935 481 K CB -0.127 32.352 32.500 -0.035 0.000 0.715 481 K HN 0.222 nan 8.250 nan 0.000 0.439 482 A N 1.424 124.265 122.820 0.036 0.000 1.930 482 A HA -0.142 4.178 4.320 0.000 0.000 0.217 482 A C 2.043 179.733 177.584 0.177 0.000 1.175 482 A CA 1.237 53.352 52.037 0.130 0.000 0.627 482 A CB -0.568 18.537 19.000 0.174 0.000 0.815 482 A HN 0.399 nan 8.150 nan 0.000 0.443 483 L N 0.161 121.432 121.223 0.080 0.000 1.989 483 L HA -0.207 4.133 4.340 0.000 0.000 0.211 483 L C 2.137 179.030 176.870 0.037 0.000 1.071 483 L CA 2.716 57.583 54.840 0.046 0.000 0.749 483 L CB -0.673 41.379 42.059 -0.012 0.000 0.890 483 L HN 0.516 nan 8.230 nan 0.000 0.431 484 E N -0.471 119.734 120.200 0.009 0.000 2.110 484 E HA -0.278 4.072 4.350 0.000 0.000 0.193 484 E C 2.149 178.736 176.600 -0.022 0.000 0.988 484 E CA 1.410 57.803 56.400 -0.011 0.000 0.804 484 E CB -0.212 29.476 29.700 -0.020 0.000 0.745 484 E HN 0.515 nan 8.360 nan 0.000 0.458 485 K N 0.348 120.730 120.400 -0.031 0.000 2.057 485 K HA -0.198 4.122 4.320 0.000 0.000 0.207 485 K C 1.899 178.398 176.600 -0.168 0.000 1.049 485 K CA 1.343 57.566 56.287 -0.107 0.000 0.931 485 K CB -0.015 32.396 32.500 -0.148 0.000 0.714 485 K HN 0.260 nan 8.250 nan 0.000 0.440 486 H N 0.464 119.509 119.070 -0.042 0.000 2.403 486 H HA -0.004 4.552 4.556 0.000 0.000 0.298 486 H C 2.102 177.375 175.328 -0.092 0.000 1.059 486 H CA 1.159 57.170 56.048 -0.062 0.000 1.363 486 H CB 0.211 29.933 29.762 -0.066 0.000 1.410 486 H HN 0.402 nan 8.280 nan 0.000 0.528 487 Q N 0.702 120.513 119.800 0.020 0.000 2.170 487 Q HA -0.123 4.217 4.340 0.000 0.000 0.203 487 Q C 2.269 178.245 176.000 -0.040 0.000 0.976 487 Q CA 0.936 56.719 55.803 -0.034 0.000 0.858 487 Q CB 0.171 28.889 28.738 -0.035 0.000 0.907 487 Q HN 0.284 nan 8.270 nan 0.000 0.433 488 K N 0.578 120.953 120.400 -0.041 0.000 2.025 488 K HA -0.076 4.244 4.320 0.000 0.000 0.207 488 K C 2.012 178.585 176.600 -0.046 0.000 1.049 488 K CA 1.034 57.294 56.287 -0.044 0.000 0.933 488 K CB -0.015 32.454 32.500 -0.051 0.000 0.714 488 K HN 0.227 nan 8.250 nan 0.000 0.438 489 M N 0.137 119.703 119.600 -0.057 0.000 2.279 489 M HA -0.117 4.363 4.480 0.000 0.000 0.264 489 M C 1.035 177.315 176.300 -0.033 0.000 1.062 489 M CA 1.173 56.444 55.300 -0.048 0.000 1.099 489 M CB 0.051 32.616 32.600 -0.058 0.000 1.394 489 M HN 0.163 nan 8.290 nan 0.000 0.426 490 M N 0.000 119.576 119.600 -0.041 0.000 2.572 490 M HA 0.000 4.480 4.480 0.000 0.000 0.227 490 M CA 0.000 55.270 55.300 -0.050 0.000 0.988 490 M CB 0.000 32.542 32.600 -0.097 0.000 1.302 490 M HN 0.000 nan 8.290 nan 0.000 0.411