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 2fw2_1_F DATA FIRST_RESID 1 DATA SEQUENCE ITYRDIVVKK EDGFTQIVLS TRSTEKNALN TEVIKEMVNA LNSAAADDSK DATA SEQUENCE LVLFSAAGSV FCCGLDFGYF VRHLRNDRNT ASLEMVDTIK NFVNTFIQFK DATA SEQUENCE KPIVVSVNGP AIGLGASILP LCDLVWANEK AWFQTPYTTF GQSPDGCSSI DATA SEQUENCE TFPKMMGKAS ANEMLIAGRK LTAREACAKG LVSQVFLTGT FTQEVMIQIK DATA SEQUENCE ELASYNAIVL EECKALVRCN IKLELEQANE RECEVLRKIW SSAQGIESML DATA SEQUENCE KYVENKIDEF 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 175.797 176.117 -0.534 0.000 1.063 1 I CA 0.000 61.063 61.300 -0.395 0.000 1.566 1 I CB 0.000 37.656 38.000 -0.573 0.000 1.214 2 T N 0.870 115.144 114.554 -0.466 0.000 2.867 2 T HA 0.863 5.210 4.350 -0.004 0.000 0.282 2 T C -0.758 173.665 174.700 -0.462 0.000 1.000 2 T CA -0.453 61.432 62.100 -0.359 0.000 1.042 2 T CB 1.112 69.890 68.868 -0.150 0.000 0.973 2 T HN 1.168 nan 8.240 nan 0.000 0.465 3 Y N 0.504 120.796 120.300 -0.013 0.000 2.468 3 Y HA 0.532 5.079 4.550 -0.004 0.000 0.342 3 Y C 1.790 177.678 175.900 -0.021 0.000 1.021 3 Y CA -1.468 56.622 58.100 -0.018 0.000 1.079 3 Y CB 1.733 40.182 38.460 -0.018 0.000 1.226 3 Y HN 0.553 nan 8.280 nan 0.000 0.460 4 R N 0.370 120.947 120.500 0.128 0.000 2.070 4 R HA -0.121 4.216 4.340 -0.004 0.000 0.233 4 R C 0.185 176.511 176.300 0.044 0.000 1.137 4 R CA 1.937 58.071 56.100 0.056 0.000 0.945 4 R CB 0.049 30.363 30.300 0.024 0.000 0.845 4 R HN 0.747 nan 8.270 nan 0.000 0.430 5 D N -0.305 120.119 120.400 0.041 0.000 2.433 5 D HA 0.142 4.779 4.640 -0.004 0.000 0.211 5 D C 0.434 176.722 176.300 -0.019 0.000 1.114 5 D CA 0.215 54.207 54.000 -0.013 0.000 0.837 5 D CB 0.804 41.568 40.800 -0.059 0.000 0.984 5 D HN 0.246 nan 8.370 nan 0.000 0.505 6 I N -2.025 118.554 120.570 0.015 0.000 2.894 6 I HA 0.496 4.663 4.170 -0.004 0.000 0.302 6 I C -1.493 174.674 176.117 0.082 0.000 1.188 6 I CA -0.883 60.413 61.300 -0.008 0.000 1.014 6 I CB 2.656 40.571 38.000 -0.141 0.000 1.242 6 I HN -0.437 nan 8.210 nan 0.000 0.430 7 V N 5.144 125.100 119.914 0.071 0.000 2.459 7 V HA 0.502 4.619 4.120 -0.004 0.000 0.295 7 V C -0.099 176.057 176.094 0.102 0.000 1.029 7 V CA -0.583 61.781 62.300 0.107 0.000 0.874 7 V CB 1.870 33.737 31.823 0.074 0.000 0.985 7 V HN 0.561 nan 8.190 nan 0.000 0.438 8 V N 5.391 125.390 119.914 0.142 0.000 2.513 8 V HA 0.529 4.646 4.120 -0.004 0.000 0.299 8 V C -0.239 175.901 176.094 0.076 0.000 1.035 8 V CA -0.831 61.537 62.300 0.113 0.000 0.889 8 V CB 1.992 33.915 31.823 0.166 0.000 0.988 8 V HN 0.836 nan 8.190 nan 0.000 0.440 9 K N 4.604 125.033 120.400 0.049 0.000 2.559 9 K HA 0.456 4.773 4.320 -0.004 0.000 0.249 9 K C -1.014 175.549 176.600 -0.062 0.000 0.958 9 K CA -0.657 55.633 56.287 0.007 0.000 0.901 9 K CB 2.029 34.543 32.500 0.025 0.000 1.124 9 K HN 0.506 nan 8.250 nan 0.000 0.437 10 K N 2.560 122.913 120.400 -0.079 0.000 2.273 10 K HA 0.181 4.498 4.320 -0.004 0.000 0.287 10 K C -0.301 176.165 176.600 -0.222 0.000 1.089 10 K CA -0.300 55.907 56.287 -0.133 0.000 0.909 10 K CB 0.844 33.303 32.500 -0.068 0.000 1.123 10 K HN 0.386 nan 8.250 nan 0.000 0.473 11 E N 1.459 121.396 120.200 -0.439 0.000 2.285 11 E HA 0.094 4.441 4.350 -0.004 0.000 0.254 11 E C -1.016 175.357 176.600 -0.378 0.000 1.011 11 E CA -0.698 55.383 56.400 -0.531 0.000 0.873 11 E CB 0.863 29.876 29.700 -1.145 0.000 1.229 11 E HN 0.476 nan 8.360 nan 0.000 0.422 12 D N 0.245 120.510 120.400 -0.226 0.000 2.325 12 D HA 0.298 4.936 4.640 -0.004 0.000 0.251 12 D C 0.808 177.114 176.300 0.010 0.000 1.196 12 D CA 0.138 54.090 54.000 -0.080 0.000 0.866 12 D CB 0.847 41.635 40.800 -0.022 0.000 1.101 12 D HN 0.596 nan 8.370 nan 0.000 0.476 13 G N 1.715 110.537 108.800 0.037 0.000 2.268 13 G HA2 -0.212 3.745 3.960 -0.004 0.000 0.240 13 G HA3 -0.212 3.745 3.960 -0.004 0.000 0.240 13 G C 0.059 175.103 174.900 0.239 0.000 1.010 13 G CA 0.265 45.448 45.100 0.138 0.000 0.618 13 G HN 0.831 nan 8.290 nan 0.000 0.516 14 F N -0.454 119.517 119.950 0.035 0.000 2.631 14 F HA 0.796 5.320 4.527 -0.005 0.000 0.308 14 F C -0.648 175.180 175.800 0.046 0.000 1.097 14 F CA -0.760 57.267 58.000 0.045 0.000 0.952 14 F CB 1.331 40.358 39.000 0.044 0.000 1.307 14 F HN 0.052 nan 8.300 nan 0.000 0.450 15 T N 2.617 117.244 114.554 0.122 0.000 2.807 15 T HA 0.290 4.637 4.350 -0.004 0.000 0.279 15 T C -0.909 173.910 174.700 0.199 0.000 0.993 15 T CA -0.566 61.559 62.100 0.041 0.000 0.970 15 T CB 1.474 70.379 68.868 0.060 0.000 0.950 15 T HN 0.582 nan 8.240 nan 0.000 0.441 16 Q N 2.581 122.475 119.800 0.157 0.000 2.256 16 Q HA 0.471 4.808 4.340 -0.004 0.000 0.254 16 Q C -0.777 175.303 176.000 0.133 0.000 0.916 16 Q CA -0.227 55.700 55.803 0.207 0.000 0.932 16 Q CB 1.310 30.170 28.738 0.203 0.000 1.207 16 Q HN 0.638 nan 8.270 nan 0.000 0.426 17 I N 3.206 123.868 120.570 0.154 0.000 2.411 17 I HA 0.268 4.435 4.170 -0.004 0.000 0.284 17 I C -0.693 175.546 176.117 0.204 0.000 1.012 17 I CA -0.789 60.581 61.300 0.117 0.000 1.119 17 I CB 1.865 39.880 38.000 0.025 0.000 1.261 17 I HN 0.153 nan 8.210 nan 0.000 0.448 18 V N 7.083 127.076 119.914 0.132 0.000 2.357 18 V HA 0.302 4.419 4.120 -0.004 0.000 0.284 18 V C 0.223 176.366 176.094 0.082 0.000 1.018 18 V CA -0.626 61.746 62.300 0.120 0.000 0.841 18 V CB 1.893 33.764 31.823 0.079 0.000 0.991 18 V HN 0.554 nan 8.190 nan 0.000 0.437 19 L N 4.082 125.357 121.223 0.086 0.000 2.433 19 L HA 0.337 4.675 4.340 -0.004 0.000 0.275 19 L C 0.440 177.284 176.870 -0.044 0.000 1.128 19 L CA 0.535 55.380 54.840 0.008 0.000 0.875 19 L CB 1.180 43.209 42.059 -0.051 0.000 1.171 19 L HN 0.788 nan 8.230 nan 0.000 0.463 20 S N 2.645 118.323 115.700 -0.036 0.000 2.386 20 S HA 0.200 4.667 4.470 -0.004 0.000 0.152 20 S C -0.133 174.445 174.600 -0.037 0.000 1.511 20 S CA -0.662 57.520 58.200 -0.031 0.000 1.246 20 S CB 0.419 63.617 63.200 -0.003 0.000 1.338 20 S HN 0.778 nan 8.310 nan 0.000 0.409 21 T N 1.281 115.799 114.554 -0.060 0.000 2.904 21 T HA 0.580 4.928 4.350 -0.004 0.000 0.290 21 T C 0.844 175.511 174.700 -0.055 0.000 1.018 21 T CA -0.412 61.647 62.100 -0.069 0.000 1.075 21 T CB 1.472 70.278 68.868 -0.103 0.000 0.986 21 T HN 0.455 nan 8.240 nan 0.000 0.523 22 R N 0.233 120.700 120.500 -0.055 0.000 2.383 22 R HA 0.227 4.564 4.340 -0.004 0.000 0.205 22 R C 2.510 178.777 176.300 -0.055 0.000 0.875 22 R CA 0.719 56.793 56.100 -0.044 0.000 1.039 22 R CB 0.183 30.466 30.300 -0.028 0.000 1.267 22 R HN 0.777 nan 8.270 nan 0.000 0.635 23 S N -0.730 114.923 115.700 -0.078 0.000 2.593 23 S HA 0.069 4.537 4.470 -0.004 0.000 0.217 23 S C 0.681 175.207 174.600 -0.123 0.000 0.966 23 S CA 0.292 58.436 58.200 -0.093 0.000 0.914 23 S CB -0.068 63.066 63.200 -0.110 0.000 0.776 23 S HN 0.265 nan 8.310 nan 0.000 0.523 24 T N -1.094 113.385 114.554 -0.125 0.000 2.883 24 T HA 0.618 4.965 4.350 -0.004 0.000 0.296 24 T C -1.536 173.110 174.700 -0.090 0.000 1.117 24 T CA -0.957 61.064 62.100 -0.132 0.000 1.006 24 T CB 1.847 70.599 68.868 -0.194 0.000 1.191 24 T HN -0.024 nan 8.240 nan 0.000 0.508 25 E N 1.247 121.403 120.200 -0.074 0.000 2.214 25 E HA 0.278 4.625 4.350 -0.004 0.000 0.274 25 E C -0.102 176.465 176.600 -0.055 0.000 0.977 25 E CA -0.856 55.514 56.400 -0.050 0.000 0.827 25 E CB 1.422 31.105 29.700 -0.028 0.000 1.130 25 E HN 0.950 nan 8.360 nan 0.000 0.394 26 K N 1.157 121.527 120.400 -0.049 0.000 3.177 26 K HA -0.330 3.987 4.320 -0.004 0.000 0.266 26 K C -0.786 175.762 176.600 -0.088 0.000 0.937 26 K CA 1.211 57.463 56.287 -0.057 0.000 0.702 26 K CB -2.194 30.285 32.500 -0.035 0.000 1.365 26 K HN 0.815 nan 8.250 nan 0.000 0.466 27 N N -1.793 116.844 118.700 -0.105 0.000 2.747 27 N HA -0.232 4.505 4.740 -0.004 0.000 0.249 27 N C 0.135 175.559 175.510 -0.144 0.000 1.107 27 N CA 0.378 53.344 53.050 -0.139 0.000 0.707 27 N CB -0.810 37.562 38.487 -0.191 0.000 1.054 27 N HN 0.799 nan 8.380 nan 0.000 0.555 28 A N 0.335 123.075 122.820 -0.133 0.000 2.483 28 A HA 0.399 4.717 4.320 -0.004 0.000 0.238 28 A C 0.504 177.966 177.584 -0.204 0.000 1.070 28 A CA 0.176 52.122 52.037 -0.152 0.000 0.770 28 A CB 0.385 19.298 19.000 -0.145 0.000 1.008 28 A HN 0.320 nan 8.150 nan 0.000 0.497 29 L N 3.131 124.224 121.223 -0.216 0.000 2.262 29 L HA 0.305 4.643 4.340 -0.004 0.000 0.288 29 L C 0.008 176.707 176.870 -0.286 0.000 1.035 29 L CA -0.749 53.943 54.840 -0.247 0.000 0.820 29 L CB 0.576 42.499 42.059 -0.228 0.000 1.204 29 L HN 0.945 nan 8.230 nan 0.000 0.424 30 N N 0.485 118.909 118.700 -0.460 0.000 2.592 30 N HA 0.316 5.053 4.740 -0.004 0.000 0.292 30 N C 0.649 175.902 175.510 -0.428 0.000 1.260 30 N CA -0.775 51.792 53.050 -0.805 0.000 0.910 30 N CB 0.424 37.987 38.487 -1.539 0.000 1.257 30 N HN 0.283 nan 8.380 nan 0.000 0.569 31 T N -0.557 113.790 114.554 -0.345 0.000 2.653 31 T HA -0.239 4.108 4.350 -0.004 0.000 0.268 31 T C 1.299 175.931 174.700 -0.113 0.000 1.035 31 T CA 2.248 64.317 62.100 -0.052 0.000 1.154 31 T CB -0.335 68.585 68.868 0.087 0.000 0.862 31 T HN 0.748 nan 8.240 nan 0.000 0.441 32 E N 0.932 121.028 120.200 -0.174 0.000 2.047 32 E HA -0.093 4.254 4.350 -0.004 0.000 0.191 32 E C 2.159 178.680 176.600 -0.132 0.000 0.987 32 E CA 1.001 57.330 56.400 -0.119 0.000 0.799 32 E CB -0.615 29.019 29.700 -0.111 0.000 0.752 32 E HN 0.288 nan 8.360 nan 0.000 0.449 33 V N 1.012 120.809 119.914 -0.195 0.000 2.332 33 V HA -0.284 3.833 4.120 -0.004 0.000 0.248 33 V C 2.457 178.428 176.094 -0.204 0.000 1.055 33 V CA 2.015 64.202 62.300 -0.188 0.000 1.038 33 V CB -0.537 31.153 31.823 -0.223 0.000 0.651 33 V HN 0.337 nan 8.190 nan 0.000 0.450 34 I N -0.336 120.077 120.570 -0.261 0.000 2.226 34 I HA -0.278 3.890 4.170 -0.004 0.000 0.245 34 I C 2.512 178.541 176.117 -0.148 0.000 1.100 34 I CA 1.749 62.844 61.300 -0.342 0.000 1.374 34 I CB -0.369 37.380 38.000 -0.418 0.000 1.057 34 I HN 0.289 nan 8.210 nan 0.000 0.413 35 K N 0.600 120.949 120.400 -0.085 0.000 2.103 35 K HA -0.136 4.181 4.320 -0.004 0.000 0.204 35 K C 1.952 178.537 176.600 -0.025 0.000 1.052 35 K CA 1.110 57.383 56.287 -0.023 0.000 0.945 35 K CB -0.114 32.386 32.500 0.001 0.000 0.722 35 K HN 0.332 nan 8.250 nan 0.000 0.443 36 E N 0.370 120.537 120.200 -0.054 0.000 2.085 36 E HA -0.180 4.168 4.350 -0.004 0.000 0.194 36 E C 2.030 178.469 176.600 -0.270 0.000 0.994 36 E CA 1.028 57.361 56.400 -0.112 0.000 0.801 36 E CB -0.025 29.610 29.700 -0.107 0.000 0.743 36 E HN 0.190 nan 8.360 nan 0.000 0.453 37 M N 0.475 119.962 119.600 -0.188 0.000 2.059 37 M HA -0.146 4.331 4.480 -0.004 0.000 0.259 37 M C 2.527 178.741 176.300 -0.144 0.000 1.072 37 M CA 1.198 56.403 55.300 -0.159 0.000 1.117 37 M CB -0.846 31.767 32.600 0.020 0.000 1.320 37 M HN 0.046 nan 8.290 nan 0.000 0.408 38 V N 0.906 120.802 119.914 -0.029 0.000 2.282 38 V HA -0.336 3.781 4.120 -0.004 0.000 0.249 38 V C 2.005 178.062 176.094 -0.061 0.000 1.057 38 V CA 2.089 64.364 62.300 -0.040 0.000 1.032 38 V CB -1.158 30.694 31.823 0.049 0.000 0.645 38 V HN 0.538 nan 8.190 nan 0.000 0.447 39 N N 0.209 118.888 118.700 -0.035 0.000 2.036 39 N HA -0.232 4.505 4.740 -0.004 0.000 0.195 39 N C 1.950 177.459 175.510 -0.002 0.000 1.037 39 N CA 1.407 54.468 53.050 0.018 0.000 0.855 39 N CB -0.346 38.208 38.487 0.112 0.000 1.033 39 N HN 0.504 nan 8.380 nan 0.000 0.423 40 A N 1.124 123.841 122.820 -0.171 0.000 1.940 40 A HA -0.111 4.207 4.320 -0.004 0.000 0.219 40 A C 2.176 179.696 177.584 -0.108 0.000 1.176 40 A CA 1.108 53.035 52.037 -0.183 0.000 0.631 40 A CB -0.687 18.054 19.000 -0.432 0.000 0.814 40 A HN 0.189 nan 8.150 nan 0.000 0.446 41 L N -0.568 120.548 121.223 -0.178 0.000 2.027 41 L HA -0.221 4.116 4.340 -0.004 0.000 0.206 41 L C 2.390 179.316 176.870 0.094 0.000 1.074 41 L CA 1.748 56.485 54.840 -0.171 0.000 0.745 41 L CB -0.722 41.071 42.059 -0.444 0.000 0.898 41 L HN 0.493 nan 8.230 nan 0.000 0.433 42 N N -0.698 118.027 118.700 0.043 0.000 2.061 42 N HA -0.191 4.547 4.740 -0.004 0.000 0.193 42 N C 1.895 177.445 175.510 0.068 0.000 1.030 42 N CA 1.545 54.635 53.050 0.067 0.000 0.856 42 N CB -0.065 38.443 38.487 0.034 0.000 1.023 42 N HN 0.231 nan 8.380 nan 0.000 0.424 43 S N 0.873 116.614 115.700 0.067 0.000 2.356 43 S HA -0.102 4.365 4.470 -0.004 0.000 0.223 43 S C 2.204 176.848 174.600 0.073 0.000 1.032 43 S CA 1.071 59.312 58.200 0.068 0.000 1.005 43 S CB -0.384 62.872 63.200 0.094 0.000 0.867 43 S HN 0.465 nan 8.310 nan 0.000 0.449 44 A N 1.603 124.485 122.820 0.103 0.000 2.024 44 A HA 0.099 4.416 4.320 -0.004 0.000 0.220 44 A C 2.306 179.985 177.584 0.160 0.000 1.164 44 A CA 1.612 53.735 52.037 0.143 0.000 0.643 44 A CB -0.977 18.123 19.000 0.166 0.000 0.806 44 A HN 0.527 nan 8.150 nan 0.000 0.451 45 A N -0.716 122.187 122.820 0.139 0.000 2.019 45 A HA 0.227 4.545 4.320 -0.004 0.000 0.219 45 A C 2.228 179.755 177.584 -0.096 0.000 1.164 45 A CA 1.922 53.885 52.037 -0.123 0.000 0.644 45 A CB -0.502 18.402 19.000 -0.159 0.000 0.805 45 A HN 1.061 nan 8.150 nan 0.000 0.449 46 A N -0.076 122.730 122.820 -0.024 0.000 2.167 46 A HA 0.283 4.600 4.320 -0.004 0.000 0.208 46 A C 0.962 178.539 177.584 -0.012 0.000 1.198 46 A CA 0.698 52.720 52.037 -0.025 0.000 0.863 46 A CB -0.158 18.835 19.000 -0.011 0.000 0.904 46 A HN 0.611 nan 8.150 nan 0.000 0.484 47 D N -0.171 120.231 120.400 0.004 0.000 2.356 47 D HA 0.043 4.680 4.640 -0.004 0.000 0.258 47 D C -0.277 176.022 176.300 -0.001 0.000 1.279 47 D CA -0.150 53.853 54.000 0.005 0.000 1.016 47 D CB 0.153 40.962 40.800 0.014 0.000 1.107 47 D HN -0.021 nan 8.370 nan 0.000 0.544 48 D N -1.332 119.067 120.400 -0.001 0.000 2.328 48 D HA 0.036 4.673 4.640 -0.004 0.000 0.221 48 D C 0.107 176.414 176.300 0.011 0.000 1.072 48 D CA 0.087 54.087 54.000 0.000 0.000 0.850 48 D CB -0.126 40.672 40.800 -0.004 0.000 0.922 48 D HN 0.415 nan 8.370 nan 0.000 0.516 49 S N -0.222 115.490 115.700 0.021 0.000 2.593 49 S HA 0.185 4.652 4.470 -0.004 0.000 0.269 49 S C 1.080 175.720 174.600 0.067 0.000 1.334 49 S CA -0.406 57.824 58.200 0.051 0.000 1.015 49 S CB 1.985 65.229 63.200 0.073 0.000 0.912 49 S HN -0.042 nan 8.310 nan 0.000 0.541 50 K N -0.072 120.388 120.400 0.100 0.000 2.323 50 K HA 0.264 4.581 4.320 -0.004 0.000 0.197 50 K C 0.096 176.764 176.600 0.115 0.000 1.043 50 K CA 0.442 56.786 56.287 0.095 0.000 0.997 50 K CB -0.354 32.211 32.500 0.109 0.000 0.807 50 K HN 0.710 nan 8.250 nan 0.000 0.497 51 L N -4.451 116.869 121.223 0.162 0.000 2.765 51 L HA 0.575 4.913 4.340 -0.004 0.000 0.263 51 L C -1.132 175.877 176.870 0.231 0.000 1.068 51 L CA -1.194 53.756 54.840 0.183 0.000 0.903 51 L CB 1.419 43.562 42.059 0.139 0.000 1.512 51 L HN -0.403 nan 8.230 nan 0.000 0.404 52 V N 1.472 121.515 119.914 0.215 0.000 2.588 52 V HA 0.585 4.702 4.120 -0.004 0.000 0.304 52 V C -0.931 175.245 176.094 0.137 0.000 1.042 52 V CA -0.442 61.973 62.300 0.192 0.000 0.877 52 V CB 1.835 33.738 31.823 0.133 0.000 0.996 52 V HN 0.752 nan 8.190 nan 0.000 0.425 53 L N 5.846 127.179 121.223 0.183 0.000 2.257 53 L HA 0.571 4.908 4.340 -0.004 0.000 0.290 53 L C -0.975 176.032 176.870 0.228 0.000 1.044 53 L CA 0.012 54.929 54.840 0.128 0.000 0.810 53 L CB 0.863 42.980 42.059 0.096 0.000 1.193 53 L HN 0.546 nan 8.230 nan 0.000 0.425 54 F N 5.704 125.676 119.950 0.037 0.000 2.361 54 F HA 0.690 5.214 4.527 -0.005 0.000 0.364 54 F C -0.123 175.789 175.800 0.187 0.000 1.120 54 F CA -0.675 57.389 58.000 0.106 0.000 1.102 54 F CB 0.604 39.690 39.000 0.143 0.000 1.183 54 F HN 0.651 nan 8.300 nan 0.000 0.476 55 S N 4.201 120.011 115.700 0.184 0.000 2.740 55 S HA 1.003 5.471 4.470 -0.004 0.000 0.300 55 S C -0.937 173.679 174.600 0.028 0.000 1.147 55 S CA -0.694 57.558 58.200 0.087 0.000 0.871 55 S CB 1.568 64.818 63.200 0.083 0.000 1.173 55 S HN 0.990 nan 8.310 nan 0.000 0.510 56 A N -0.118 122.730 122.820 0.048 0.000 2.454 56 A HA 0.935 5.253 4.320 -0.004 0.000 0.302 56 A C -0.438 177.150 177.584 0.006 0.000 1.079 56 A CA -0.651 51.342 52.037 -0.074 0.000 0.731 56 A CB 1.253 20.070 19.000 -0.305 0.000 1.299 56 A HN 1.664 nan 8.150 nan 0.000 0.413 57 A N 0.360 123.168 122.820 -0.020 0.000 2.312 57 A HA 0.875 5.193 4.320 -0.004 0.000 0.326 57 A C 0.867 178.445 177.584 -0.009 0.000 1.172 57 A CA 0.530 52.569 52.037 0.004 0.000 0.821 57 A CB 0.269 19.273 19.000 0.005 0.000 1.166 57 A HN 2.908 nan 8.150 nan 0.000 0.493 58 G N 0.711 109.517 108.800 0.009 0.000 2.484 58 G HA2 -0.093 3.864 3.960 -0.004 0.000 0.225 58 G HA3 -0.093 3.864 3.960 -0.004 0.000 0.225 58 G C 1.065 175.966 174.900 0.001 0.000 1.250 58 G CA 0.372 45.474 45.100 0.002 0.000 0.926 58 G HN 1.189 nan 8.290 nan 0.000 0.581 59 S N -0.935 114.759 115.700 -0.011 0.000 2.336 59 S HA 0.254 4.722 4.470 -0.004 0.000 0.216 59 S C 1.503 176.077 174.600 -0.043 0.000 1.032 59 S CA 1.879 60.070 58.200 -0.016 0.000 0.973 59 S CB -0.350 62.845 63.200 -0.008 0.000 0.888 59 S HN 1.839 nan 8.310 nan 0.000 0.455 60 V N 0.321 120.199 119.914 -0.061 0.000 2.716 60 V HA 0.533 4.651 4.120 -0.004 0.000 0.304 60 V C 0.713 176.764 176.094 -0.072 0.000 1.053 60 V CA -0.717 61.521 62.300 -0.103 0.000 0.984 60 V CB 1.054 32.800 31.823 -0.128 0.000 1.021 60 V HN 0.375 nan 8.190 nan 0.000 0.467 61 F N 3.486 123.307 119.950 -0.216 0.000 2.074 61 F HA 0.305 4.829 4.527 -0.005 0.000 0.293 61 F C 0.859 176.575 175.800 -0.140 0.000 1.116 61 F CA 1.285 59.174 58.000 -0.185 0.000 1.212 61 F CB 0.132 38.996 39.000 -0.227 0.000 0.998 61 F HN 0.816 nan 8.300 nan 0.000 0.471 62 C N 1.144 120.338 119.300 -0.177 0.000 2.989 62 C HA 0.304 4.761 4.460 -0.004 0.000 0.397 62 C C 1.131 176.095 174.990 -0.043 0.000 1.022 62 C CA -1.058 57.844 59.018 -0.194 0.000 1.232 62 C CB -0.204 27.387 27.740 -0.249 0.000 1.638 62 C HN 0.718 nan 8.230 nan 0.000 0.534 63 C N 4.014 123.285 119.300 -0.047 0.000 2.626 63 C HA 0.634 5.092 4.460 -0.004 0.000 0.266 63 C C 1.511 176.540 174.990 0.065 0.000 1.317 63 C CA 0.718 59.746 59.018 0.017 0.000 1.716 63 C CB -1.811 25.946 27.740 0.028 0.000 1.819 63 C HN 2.269 nan 8.230 nan 0.000 0.578 64 G N 1.276 110.087 108.800 0.018 0.000 2.466 64 G HA2 -0.102 3.856 3.960 -0.004 0.000 0.218 64 G HA3 -0.102 3.856 3.960 -0.004 0.000 0.218 64 G C -0.616 174.194 174.900 -0.151 0.000 1.237 64 G CA -0.293 44.814 45.100 0.013 0.000 0.954 64 G HN 0.659 nan 8.290 nan 0.000 0.580 65 L N 1.035 122.060 121.223 -0.329 0.000 2.485 65 L HA 0.255 4.593 4.340 -0.004 0.000 0.275 65 L C 0.454 176.919 176.870 -0.675 0.000 1.207 65 L CA -0.072 54.426 54.840 -0.571 0.000 0.855 65 L CB 0.431 41.928 42.059 -0.936 0.000 1.114 65 L HN 0.559 nan 8.230 nan 0.000 0.485 66 D N 2.336 122.516 120.400 -0.367 0.000 2.517 66 D HA 0.075 4.713 4.640 -0.004 0.000 0.220 66 D C 0.796 177.020 176.300 -0.126 0.000 1.158 66 D CA -0.062 53.788 54.000 -0.249 0.000 0.992 66 D CB 0.280 40.907 40.800 -0.288 0.000 1.058 66 D HN 0.257 nan 8.370 nan 0.000 0.516 67 F N 1.163 121.154 119.950 0.069 0.000 2.216 67 F HA 0.027 4.551 4.527 -0.005 0.000 0.300 67 F C 2.611 178.450 175.800 0.065 0.000 1.085 67 F CA 0.932 58.972 58.000 0.068 0.000 1.326 67 F CB -0.673 38.342 39.000 0.025 0.000 1.027 67 F HN 0.425 nan 8.300 nan 0.000 0.497 68 G N -1.117 107.812 108.800 0.216 0.000 2.469 68 G HA2 -0.358 3.600 3.960 -0.004 0.000 0.220 68 G HA3 -0.358 3.600 3.960 -0.004 0.000 0.220 68 G C 1.584 176.496 174.900 0.020 0.000 1.136 68 G CA 1.163 46.325 45.100 0.102 0.000 0.759 68 G HN 0.459 nan 8.290 nan 0.000 0.562 69 Y N 0.084 120.264 120.300 -0.200 0.000 2.231 69 Y HA 0.207 4.754 4.550 -0.005 0.000 0.294 69 Y C 2.315 177.884 175.900 -0.551 0.000 1.120 69 Y CA 1.005 58.852 58.100 -0.422 0.000 1.141 69 Y CB -0.178 37.926 38.460 -0.593 0.000 1.022 69 Y HN 0.149 nan 8.280 nan 0.000 0.523 70 F N -1.359 118.488 119.950 -0.172 0.000 2.259 70 F HA -0.132 4.394 4.527 -0.003 0.000 0.298 70 F C 2.465 178.139 175.800 -0.210 0.000 1.088 70 F CA 1.007 58.845 58.000 -0.270 0.000 1.358 70 F CB -0.349 38.518 39.000 -0.222 0.000 1.040 70 F HN -0.016 nan 8.300 nan 0.000 0.505 71 V N 0.412 120.363 119.914 0.062 0.000 2.626 71 V HA -0.228 3.889 4.120 -0.004 0.000 0.252 71 V C 2.271 178.376 176.094 0.019 0.000 1.067 71 V CA 1.689 64.019 62.300 0.050 0.000 1.081 71 V CB -0.336 31.536 31.823 0.082 0.000 0.686 71 V HN 0.231 nan 8.190 nan 0.000 0.468 72 R N -1.095 119.383 120.500 -0.036 0.000 2.096 72 R HA -0.121 4.216 4.340 -0.004 0.000 0.235 72 R C 2.187 178.544 176.300 0.095 0.000 1.127 72 R CA 1.937 58.039 56.100 0.004 0.000 0.968 72 R CB -0.388 29.889 30.300 -0.038 0.000 0.861 72 R HN 0.682 nan 8.270 nan 0.000 0.440 73 H N -0.732 118.250 119.070 -0.146 0.000 2.403 73 H HA -0.025 4.528 4.556 -0.005 0.000 0.298 73 H C 1.734 177.040 175.328 -0.036 0.000 1.059 73 H CA 0.511 56.490 56.048 -0.115 0.000 1.363 73 H CB 0.318 29.990 29.762 -0.151 0.000 1.410 73 H HN 0.021 nan 8.280 nan 0.000 0.528 74 L N 0.655 121.952 121.223 0.122 0.000 2.156 74 L HA -0.079 4.259 4.340 -0.004 0.000 0.208 74 L C 2.486 179.389 176.870 0.056 0.000 1.095 74 L CA 1.186 56.072 54.840 0.077 0.000 0.770 74 L CB -0.518 41.575 42.059 0.055 0.000 0.914 74 L HN 0.123 nan 8.230 nan 0.000 0.439 75 R N -0.641 119.888 120.500 0.048 0.000 2.075 75 R HA -0.114 4.223 4.340 -0.004 0.000 0.232 75 R C 1.981 178.293 176.300 0.020 0.000 1.126 75 R CA 1.043 57.163 56.100 0.033 0.000 0.963 75 R CB -0.078 30.239 30.300 0.028 0.000 0.858 75 R HN 0.387 nan 8.270 nan 0.000 0.435 76 N N 0.431 119.137 118.700 0.011 0.000 2.166 76 N HA -0.136 4.601 4.740 -0.004 0.000 0.186 76 N C -0.286 175.217 175.510 -0.011 0.000 1.019 76 N CA 1.223 54.264 53.050 -0.015 0.000 0.856 76 N CB 0.076 38.530 38.487 -0.055 0.000 0.993 76 N HN 0.151 nan 8.380 nan 0.000 0.426 77 D N -1.397 119.005 120.400 0.003 0.000 2.296 77 D HA 0.055 4.692 4.640 -0.004 0.000 0.224 77 D C 0.581 176.901 176.300 0.033 0.000 1.324 77 D CA -0.224 53.782 54.000 0.009 0.000 0.940 77 D CB 0.484 41.279 40.800 -0.008 0.000 1.492 77 D HN 0.161 nan 8.370 nan 0.000 0.531 78 R N 2.336 122.861 120.500 0.042 0.000 2.119 78 R HA 0.065 4.402 4.340 -0.004 0.000 0.222 78 R C 0.727 177.069 176.300 0.070 0.000 1.088 78 R CA 0.495 56.633 56.100 0.064 0.000 0.984 78 R CB -0.024 30.316 30.300 0.068 0.000 0.884 78 R HN 0.098 nan 8.270 nan 0.000 0.447 79 N N 0.280 119.013 118.700 0.054 0.000 2.300 79 N HA -0.045 4.692 4.740 -0.004 0.000 0.179 79 N C 1.285 176.827 175.510 0.053 0.000 1.016 79 N CA 1.629 54.711 53.050 0.053 0.000 0.876 79 N CB 0.007 38.517 38.487 0.039 0.000 0.979 79 N HN 0.265 nan 8.380 nan 0.000 0.432 80 T N 0.865 115.445 114.554 0.044 0.000 2.809 80 T HA 0.057 4.404 4.350 -0.004 0.000 0.260 80 T C 1.941 176.678 174.700 0.061 0.000 1.039 80 T CA 1.088 63.214 62.100 0.043 0.000 1.141 80 T CB -0.123 68.760 68.868 0.025 0.000 0.869 80 T HN 0.261 nan 8.240 nan 0.000 0.437 81 A N 1.706 124.567 122.820 0.068 0.000 2.014 81 A HA -0.033 4.284 4.320 -0.004 0.000 0.218 81 A C 2.471 180.119 177.584 0.107 0.000 1.163 81 A CA 1.780 53.877 52.037 0.099 0.000 0.652 81 A CB -0.578 18.488 19.000 0.111 0.000 0.808 81 A HN 0.575 nan 8.150 nan 0.000 0.449 82 S N -1.101 114.664 115.700 0.109 0.000 2.470 82 S HA 0.036 4.504 4.470 -0.004 0.000 0.225 82 S C 1.668 176.354 174.600 0.144 0.000 1.006 82 S CA 0.812 59.103 58.200 0.152 0.000 0.934 82 S CB -0.280 63.049 63.200 0.214 0.000 0.778 82 S HN 0.205 nan 8.310 nan 0.000 0.517 83 L N 2.191 123.476 121.223 0.104 0.000 2.005 83 L HA 0.143 4.480 4.340 -0.004 0.000 0.207 83 L C 2.546 179.468 176.870 0.086 0.000 1.072 83 L CA 1.730 56.621 54.840 0.085 0.000 0.744 83 L CB -1.203 40.895 42.059 0.064 0.000 0.895 83 L HN 0.334 nan 8.230 nan 0.000 0.433 84 E N -1.231 119.023 120.200 0.089 0.000 2.051 84 E HA -0.288 4.059 4.350 -0.004 0.000 0.192 84 E C 2.197 178.858 176.600 0.103 0.000 0.991 84 E CA 1.544 58.002 56.400 0.097 0.000 0.799 84 E CB -0.211 29.557 29.700 0.113 0.000 0.748 84 E HN 0.406 nan 8.360 nan 0.000 0.449 85 M N 0.442 120.095 119.600 0.087 0.000 2.065 85 M HA -0.209 4.268 4.480 -0.004 0.000 0.259 85 M C 2.200 178.515 176.300 0.025 0.000 1.069 85 M CA 1.539 56.819 55.300 -0.033 0.000 1.110 85 M CB 0.004 32.470 32.600 -0.224 0.000 1.328 85 M HN 0.018 nan 8.290 nan 0.000 0.405 86 V N 0.403 120.399 119.914 0.138 0.000 2.427 86 V HA -0.272 3.845 4.120 -0.004 0.000 0.248 86 V C 1.854 178.015 176.094 0.111 0.000 1.051 86 V CA 2.290 64.694 62.300 0.174 0.000 1.048 86 V CB -0.906 31.015 31.823 0.164 0.000 0.666 86 V HN 0.585 nan 8.190 nan 0.000 0.456 87 D N 0.167 120.623 120.400 0.092 0.000 2.144 87 D HA -0.204 4.433 4.640 -0.004 0.000 0.199 87 D C 2.270 178.624 176.300 0.091 0.000 0.984 87 D CA 1.817 55.865 54.000 0.081 0.000 0.834 87 D CB -0.074 40.768 40.800 0.070 0.000 0.955 87 D HN 0.510 nan 8.370 nan 0.000 0.465 88 T N -1.749 112.860 114.554 0.091 0.000 2.985 88 T HA -0.033 4.314 4.350 -0.004 0.000 0.266 88 T C 2.146 176.922 174.700 0.127 0.000 1.076 88 T CA 0.677 62.834 62.100 0.095 0.000 1.135 88 T CB -0.439 68.478 68.868 0.081 0.000 0.890 88 T HN 0.205 nan 8.240 nan 0.000 0.480 89 I N 0.657 121.302 120.570 0.125 0.000 2.233 89 I HA -0.022 4.145 4.170 -0.004 0.000 0.243 89 I C 2.823 179.081 176.117 0.234 0.000 1.093 89 I CA 1.326 62.740 61.300 0.190 0.000 1.380 89 I CB -0.299 37.801 38.000 0.165 0.000 1.067 89 I HN 0.258 nan 8.210 nan 0.000 0.413 90 K N 1.155 121.648 120.400 0.156 0.000 2.044 90 K HA -0.284 4.033 4.320 -0.004 0.000 0.210 90 K C 2.017 178.696 176.600 0.133 0.000 1.049 90 K CA 2.028 58.388 56.287 0.122 0.000 0.927 90 K CB -0.282 32.267 32.500 0.081 0.000 0.713 90 K HN 0.311 nan 8.250 nan 0.000 0.443 91 N N -0.453 118.332 118.700 0.142 0.000 2.120 91 N HA -0.198 4.540 4.740 -0.004 0.000 0.188 91 N C 1.892 177.513 175.510 0.185 0.000 1.024 91 N CA 1.144 54.273 53.050 0.132 0.000 0.852 91 N CB -0.122 38.435 38.487 0.116 0.000 1.003 91 N HN 0.173 nan 8.380 nan 0.000 0.424 92 F N 2.070 122.061 119.950 0.069 0.000 2.075 92 F HA -0.138 4.386 4.527 -0.005 0.000 0.297 92 F C 2.280 178.209 175.800 0.215 0.000 1.113 92 F CA 1.067 59.131 58.000 0.106 0.000 1.218 92 F CB -0.776 38.299 39.000 0.125 0.000 0.984 92 F HN -0.185 nan 8.300 nan 0.000 0.472 93 V N 0.884 120.894 119.914 0.161 0.000 2.255 93 V HA -0.363 3.754 4.120 -0.004 0.000 0.247 93 V C 2.442 178.588 176.094 0.086 0.000 1.051 93 V CA 2.290 64.638 62.300 0.078 0.000 1.018 93 V CB -1.050 30.830 31.823 0.095 0.000 0.641 93 V HN 0.497 nan 8.190 nan 0.000 0.445 94 N N -0.142 118.602 118.700 0.074 0.000 2.137 94 N HA -0.217 4.520 4.740 -0.004 0.000 0.190 94 N C 1.774 177.300 175.510 0.027 0.000 1.017 94 N CA 2.055 55.137 53.050 0.053 0.000 0.859 94 N CB -0.036 38.481 38.487 0.050 0.000 1.002 94 N HN 0.543 nan 8.380 nan 0.000 0.428 95 T N 0.408 114.946 114.554 -0.026 0.000 2.665 95 T HA -0.141 4.206 4.350 -0.004 0.000 0.268 95 T C 1.533 176.108 174.700 -0.208 0.000 1.035 95 T CA 1.388 63.408 62.100 -0.133 0.000 1.151 95 T CB -0.457 68.261 68.868 -0.250 0.000 0.862 95 T HN 0.226 nan 8.240 nan 0.000 0.438 96 F N 0.939 120.781 119.950 -0.179 0.000 2.102 96 F HA 0.062 4.586 4.527 -0.005 0.000 0.298 96 F C 2.246 178.033 175.800 -0.022 0.000 1.105 96 F CA 0.708 58.613 58.000 -0.158 0.000 1.239 96 F CB -0.713 38.136 39.000 -0.251 0.000 0.991 96 F HN 0.103 nan 8.300 nan 0.000 0.474 97 I N -0.307 120.354 120.570 0.152 0.000 2.208 97 I HA -0.284 3.883 4.170 -0.004 0.000 0.245 97 I C 2.036 178.209 176.117 0.093 0.000 1.097 97 I CA 1.166 62.529 61.300 0.105 0.000 1.363 97 I CB -0.475 37.567 38.000 0.070 0.000 1.051 97 I HN 0.192 nan 8.210 nan 0.000 0.413 98 Q N -0.044 119.807 119.800 0.084 0.000 2.425 98 Q HA 0.074 4.411 4.340 -0.004 0.000 0.204 98 Q C 0.351 176.396 176.000 0.075 0.000 0.933 98 Q CA 0.132 55.972 55.803 0.061 0.000 0.939 98 Q CB -0.198 28.561 28.738 0.034 0.000 1.044 98 Q HN 0.316 nan 8.270 nan 0.000 0.513 99 F N 2.242 122.164 119.950 -0.047 0.000 2.578 99 F HA -0.040 4.484 4.527 -0.005 0.000 0.381 99 F C 1.377 177.161 175.800 -0.026 0.000 1.069 99 F CA 0.552 58.515 58.000 -0.060 0.000 1.231 99 F CB 0.671 39.616 39.000 -0.093 0.000 1.086 99 F HN -0.173 nan 8.300 nan 0.000 0.564 100 K N 3.666 123.798 120.400 -0.446 0.000 2.137 100 K HA 0.009 4.327 4.320 -0.004 0.000 0.202 100 K C 0.433 176.918 176.600 -0.192 0.000 1.052 100 K CA 0.671 56.804 56.287 -0.257 0.000 0.961 100 K CB 0.109 32.459 32.500 -0.249 0.000 0.741 100 K HN 0.505 nan 8.250 nan 0.000 0.452 101 K N 1.739 121.938 120.400 -0.335 0.000 2.154 101 K HA 0.159 4.476 4.320 -0.004 0.000 0.264 101 K C -2.602 174.107 176.600 0.181 0.000 1.008 101 K CA -2.018 54.235 56.287 -0.056 0.000 0.937 101 K CB 0.530 33.007 32.500 -0.038 0.000 1.002 101 K HN -0.168 nan 8.250 nan 0.000 0.469 102 P HA 0.075 nan 4.420 nan 0.000 0.268 102 P C -0.701 176.702 177.300 0.172 0.000 1.205 102 P CA 0.259 63.444 63.100 0.142 0.000 0.771 102 P CB 0.430 32.182 31.700 0.086 0.000 0.858 103 I N 2.811 123.457 120.570 0.128 0.000 2.382 103 I HA 0.211 4.378 4.170 -0.004 0.000 0.286 103 I C -0.352 175.748 176.117 -0.029 0.000 1.002 103 I CA -1.007 60.335 61.300 0.070 0.000 1.135 103 I CB 1.642 39.678 38.000 0.059 0.000 1.288 103 I HN -0.038 nan 8.210 nan 0.000 0.448 104 V N 7.278 127.122 119.914 -0.116 0.000 2.406 104 V HA 0.244 4.362 4.120 -0.004 0.000 0.272 104 V C 0.093 176.071 176.094 -0.192 0.000 1.043 104 V CA -0.604 61.492 62.300 -0.340 0.000 0.915 104 V CB 1.806 33.234 31.823 -0.658 0.000 0.988 104 V HN 0.475 nan 8.190 nan 0.000 0.466 105 V N 4.878 124.679 119.914 -0.188 0.000 2.427 105 V HA 0.596 4.713 4.120 -0.004 0.000 0.286 105 V C 0.208 176.190 176.094 -0.188 0.000 1.034 105 V CA 0.191 62.428 62.300 -0.105 0.000 0.893 105 V CB 2.032 33.835 31.823 -0.033 0.000 0.982 105 V HN 0.908 nan 8.190 nan 0.000 0.452 106 S N 5.300 120.917 115.700 -0.138 0.000 2.566 106 S HA 0.605 5.072 4.470 -0.004 0.000 0.324 106 S C -0.897 173.689 174.600 -0.023 0.000 1.081 106 S CA -0.552 57.631 58.200 -0.029 0.000 1.105 106 S CB 1.012 64.171 63.200 -0.068 0.000 0.981 106 S HN 0.694 nan 8.310 nan 0.000 0.464 107 V N 6.743 126.671 119.914 0.024 0.000 2.311 107 V HA 0.254 4.371 4.120 -0.004 0.000 0.275 107 V C 0.868 176.967 176.094 0.008 0.000 1.022 107 V CA -0.652 61.509 62.300 -0.232 0.000 0.830 107 V CB 0.669 32.267 31.823 -0.374 0.000 1.012 107 V HN 0.995 nan 8.190 nan 0.000 0.452 108 N N 3.489 122.258 118.700 0.115 0.000 2.415 108 N HA 0.296 5.033 4.740 -0.004 0.000 0.176 108 N C 0.739 176.159 175.510 -0.150 0.000 1.042 108 N CA 0.627 53.692 53.050 0.025 0.000 0.902 108 N CB 0.514 39.121 38.487 0.200 0.000 0.986 108 N HN 0.686 nan 8.380 nan 0.000 0.447 109 G N -0.646 108.057 108.800 -0.163 0.000 2.650 109 G HA2 0.371 4.328 3.960 -0.004 0.000 0.310 109 G HA3 0.371 4.328 3.960 -0.004 0.000 0.310 109 G C -3.063 171.535 174.900 -0.502 0.000 1.270 109 G CA -1.136 43.798 45.100 -0.276 0.000 0.810 109 G HN -0.172 nan 8.290 nan 0.000 0.493 110 P HA 0.347 nan 4.420 nan 0.000 0.260 110 P C -0.482 176.416 177.300 -0.670 0.000 1.172 110 P CA 0.560 62.957 63.100 -1.172 0.000 0.760 110 P CB 0.843 31.821 31.700 -1.203 0.000 0.773 111 A N 4.938 127.341 122.820 -0.695 0.000 2.291 111 A HA 0.687 5.005 4.320 -0.004 0.000 0.311 111 A C -0.488 177.038 177.584 -0.097 0.000 1.224 111 A CA -0.596 51.317 52.037 -0.207 0.000 0.821 111 A CB 0.388 19.347 19.000 -0.069 0.000 1.172 111 A HN 0.446 nan 8.150 nan 0.000 0.494 112 I N 2.421 123.013 120.570 0.037 0.000 2.545 112 I HA 0.605 4.772 4.170 -0.004 0.000 0.292 112 I C 1.048 177.314 176.117 0.247 0.000 1.040 112 I CA -0.027 61.359 61.300 0.142 0.000 1.068 112 I CB 2.000 40.106 38.000 0.177 0.000 1.251 112 I HN 1.054 nan 8.210 nan 0.000 0.424 113 G N 4.256 113.217 108.800 0.267 0.000 2.596 113 G HA2 -0.360 3.597 3.960 -0.004 0.000 0.304 113 G HA3 -0.360 3.597 3.960 -0.004 0.000 0.304 113 G C 0.567 175.671 174.900 0.340 0.000 1.189 113 G CA 0.710 46.042 45.100 0.387 0.000 0.986 113 G HN 0.608 nan 8.290 nan 0.000 0.548 114 L N 2.448 123.882 121.223 0.352 0.000 2.191 114 L HA 0.256 4.593 4.340 -0.004 0.000 0.212 114 L C 2.965 179.998 176.870 0.270 0.000 1.103 114 L CA 3.033 58.051 54.840 0.296 0.000 0.769 114 L CB -0.968 41.241 42.059 0.249 0.000 0.908 114 L HN 0.959 nan 8.230 nan 0.000 0.438 115 G N -1.384 107.561 108.800 0.242 0.000 2.448 115 G HA2 -0.159 3.798 3.960 -0.004 0.000 0.219 115 G HA3 -0.159 3.798 3.960 -0.004 0.000 0.219 115 G C 1.474 176.569 174.900 0.325 0.000 1.127 115 G CA 0.707 45.972 45.100 0.275 0.000 0.766 115 G HN 0.582 nan 8.290 nan 0.000 0.552 116 A N 1.017 124.008 122.820 0.284 0.000 1.901 116 A HA 0.169 4.486 4.320 -0.004 0.000 0.210 116 A C 2.655 180.435 177.584 0.328 0.000 1.208 116 A CA 1.751 53.983 52.037 0.324 0.000 0.644 116 A CB -0.599 18.609 19.000 0.346 0.000 0.863 116 A HN 0.629 nan 8.150 nan 0.000 0.454 117 S N 0.935 116.805 115.700 0.285 0.000 2.447 117 S HA -0.126 4.341 4.470 -0.004 0.000 0.233 117 S C 1.778 176.449 174.600 0.118 0.000 1.006 117 S CA 1.175 59.499 58.200 0.207 0.000 0.957 117 S CB -0.949 62.320 63.200 0.115 0.000 0.773 117 S HN 0.780 nan 8.310 nan 0.000 0.507 118 I N -1.176 119.428 120.570 0.056 0.000 2.928 118 I HA 0.080 4.247 4.170 -0.004 0.000 0.266 118 I C 2.072 178.091 176.117 -0.163 0.000 1.234 118 I CA 0.526 61.719 61.300 -0.177 0.000 1.483 118 I CB -0.529 37.203 38.000 -0.447 0.000 1.097 118 I HN 0.170 nan 8.210 nan 0.000 0.455 119 L N 1.357 122.586 121.223 0.011 0.000 2.012 119 L HA -0.099 4.238 4.340 -0.004 0.000 0.210 119 L C -0.082 176.785 176.870 -0.005 0.000 1.073 119 L CA 1.694 56.537 54.840 0.005 0.000 0.748 119 L CB -2.145 39.931 42.059 0.028 0.000 0.891 119 L HN 0.257 nan 8.230 nan 0.000 0.431 120 P HA -0.136 nan 4.420 nan 0.000 0.226 120 P C 1.548 178.867 177.300 0.031 0.000 1.146 120 P CA 1.187 64.318 63.100 0.052 0.000 0.773 120 P CB 0.015 31.800 31.700 0.142 0.000 0.772 121 L N -2.624 118.594 121.223 -0.009 0.000 2.492 121 L HA 0.026 4.364 4.340 -0.004 0.000 0.223 121 L C 1.142 178.046 176.870 0.056 0.000 1.132 121 L CA 0.120 54.964 54.840 0.007 0.000 0.850 121 L CB -0.503 41.526 42.059 -0.051 0.000 0.966 121 L HN 0.019 nan 8.230 nan 0.000 0.454 122 C N -0.548 118.770 119.300 0.031 0.000 2.478 122 C HA 0.164 4.621 4.460 -0.004 0.000 0.379 122 C C 1.666 176.675 174.990 0.033 0.000 1.470 122 C CA -0.738 58.322 59.018 0.069 0.000 2.066 122 C CB 1.170 28.954 27.740 0.074 0.000 2.001 122 C HN 0.371 nan 8.230 nan 0.000 0.550 123 D N -0.499 119.909 120.400 0.013 0.000 2.379 123 D HA 0.208 4.845 4.640 -0.004 0.000 0.218 123 D C -0.274 176.000 176.300 -0.043 0.000 1.006 123 D CA 0.979 54.979 54.000 0.000 0.000 0.893 123 D CB 0.389 41.202 40.800 0.022 0.000 1.019 123 D HN 0.353 nan 8.370 nan 0.000 0.503 124 L N 1.189 122.334 121.223 -0.131 0.000 2.436 124 L HA 0.369 4.706 4.340 -0.004 0.000 0.268 124 L C -1.043 175.659 176.870 -0.281 0.000 0.974 124 L CA -0.774 53.940 54.840 -0.211 0.000 0.826 124 L CB 3.344 45.166 42.059 -0.394 0.000 1.291 124 L HN -0.346 nan 8.230 nan 0.000 0.406 125 V N 1.409 121.249 119.914 -0.123 0.000 2.313 125 V HA 0.363 4.481 4.120 -0.004 0.000 0.278 125 V C -1.094 175.127 176.094 0.212 0.000 1.017 125 V CA -0.417 61.848 62.300 -0.057 0.000 0.823 125 V CB 1.164 32.946 31.823 -0.068 0.000 1.010 125 V HN 0.528 nan 8.190 nan 0.000 0.443 126 W N 3.641 124.976 121.300 0.060 0.000 2.329 126 W HA 0.779 5.437 4.660 -0.004 0.000 0.312 126 W C 0.182 176.822 176.519 0.201 0.000 1.054 126 W CA -1.302 56.153 57.345 0.184 0.000 1.245 126 W CB 1.554 31.038 29.460 0.040 0.000 1.255 126 W HN 0.581 nan 8.180 nan 0.000 0.436 127 A N 3.903 127.024 122.820 0.501 0.000 2.330 127 A HA 0.426 4.743 4.320 -0.004 0.000 0.327 127 A C 0.035 177.684 177.584 0.109 0.000 1.155 127 A CA -0.728 51.484 52.037 0.291 0.000 0.803 127 A CB 0.833 20.016 19.000 0.305 0.000 1.208 127 A HN 0.511 nan 8.150 nan 0.000 0.477 128 N N 1.287 119.627 118.700 -0.599 0.000 2.454 128 N HA -0.064 4.674 4.740 -0.004 0.000 0.254 128 N C 1.240 176.597 175.510 -0.254 0.000 1.228 128 N CA 0.651 53.174 53.050 -0.879 0.000 0.900 128 N CB 0.794 38.521 38.487 -1.266 0.000 1.089 128 N HN 0.784 nan 8.380 nan 0.000 0.449 129 E N 2.638 122.764 120.200 -0.123 0.000 2.267 129 E HA -0.176 4.171 4.350 -0.004 0.000 0.197 129 E C 0.275 176.875 176.600 -0.000 0.000 0.998 129 E CA 1.016 57.409 56.400 -0.011 0.000 0.830 129 E CB 0.039 29.743 29.700 0.007 0.000 0.751 129 E HN 0.458 nan 8.360 nan 0.000 0.491 130 K N 0.641 121.008 120.400 -0.056 0.000 2.393 130 K HA 0.247 4.564 4.320 -0.004 0.000 0.193 130 K C 0.690 177.286 176.600 -0.007 0.000 1.026 130 K CA 0.473 56.755 56.287 -0.010 0.000 1.064 130 K CB 0.489 32.968 32.500 -0.034 0.000 0.833 130 K HN 0.178 nan 8.250 nan 0.000 0.521 131 A N 2.373 125.133 122.820 -0.100 0.000 2.386 131 A HA 0.342 4.659 4.320 -0.004 0.000 0.248 131 A C -0.034 177.467 177.584 -0.138 0.000 1.082 131 A CA -0.439 51.436 52.037 -0.270 0.000 0.789 131 A CB 0.206 18.977 19.000 -0.381 0.000 1.025 131 A HN 0.374 nan 8.150 nan 0.000 0.490 132 W N -0.341 120.709 121.300 -0.415 0.000 3.032 132 W HA 0.765 5.422 4.660 -0.005 0.000 0.341 132 W C -2.403 173.750 176.519 -0.611 0.000 1.202 132 W CA -1.435 55.744 57.345 -0.277 0.000 1.132 132 W CB 0.859 30.276 29.460 -0.072 0.000 1.465 132 W HN 0.436 nan 8.180 nan 0.000 0.576 133 F N 1.336 121.497 119.950 0.351 0.000 2.569 133 F HA 0.458 4.982 4.527 -0.005 0.000 0.312 133 F C -0.114 175.852 175.800 0.275 0.000 1.109 133 F CA -0.776 57.330 58.000 0.176 0.000 0.919 133 F CB 2.571 41.610 39.000 0.065 0.000 1.211 133 F HN 0.331 nan 8.300 nan 0.000 0.446 134 Q N 1.122 121.135 119.800 0.355 0.000 2.353 134 Q HA 0.456 4.793 4.340 -0.004 0.000 0.275 134 Q C -1.443 174.629 176.000 0.119 0.000 1.029 134 Q CA -0.688 55.271 55.803 0.260 0.000 0.848 134 Q CB 2.576 31.516 28.738 0.337 0.000 1.390 134 Q HN 0.766 nan 8.270 nan 0.000 0.401 135 T N 0.240 114.771 114.554 -0.039 0.000 3.327 135 T HA 0.421 4.768 4.350 -0.004 0.000 0.373 135 T C -2.523 171.755 174.700 -0.703 0.000 1.589 135 T CA -1.539 60.296 62.100 -0.441 0.000 1.497 135 T CB 0.786 69.338 68.868 -0.527 0.000 1.032 135 T HN 0.364 nan 8.240 nan 0.000 0.640 136 P HA 0.159 nan 4.420 nan 0.000 0.225 136 P C 0.148 176.915 177.300 -0.888 0.000 1.768 136 P CA -0.469 62.229 63.100 -0.671 0.000 0.943 136 P CB -0.367 30.967 31.700 -0.611 0.000 1.936 137 Y N 1.012 121.087 120.300 -0.375 0.000 2.128 137 Y HA -0.207 4.341 4.550 -0.002 0.000 0.284 137 Y C 2.727 178.549 175.900 -0.130 0.000 1.154 137 Y CA 2.146 60.142 58.100 -0.174 0.000 1.149 137 Y CB -2.022 36.420 38.460 -0.030 0.000 0.976 137 Y HN 0.224 nan 8.280 nan 0.000 0.505 138 T N -3.907 110.664 114.554 0.030 0.000 2.833 138 T HA -0.157 4.190 4.350 -0.004 0.000 0.269 138 T C 1.806 176.497 174.700 -0.015 0.000 1.054 138 T CA 1.738 63.846 62.100 0.013 0.000 1.135 138 T CB -0.894 67.981 68.868 0.011 0.000 0.869 138 T HN 0.282 nan 8.240 nan 0.000 0.466 139 T N 1.665 116.161 114.554 -0.096 0.000 2.737 139 T HA 0.071 4.418 4.350 -0.004 0.000 0.265 139 T C 1.433 176.136 174.700 0.004 0.000 1.038 139 T CA 0.912 62.990 62.100 -0.037 0.000 1.144 139 T CB -0.460 68.378 68.868 -0.049 0.000 0.866 139 T HN 0.299 nan 8.240 nan 0.000 0.434 140 F N 1.349 121.150 119.950 -0.247 0.000 2.171 140 F HA 0.162 4.685 4.527 -0.006 0.000 0.300 140 F C 2.280 177.930 175.800 -0.251 0.000 1.090 140 F CA 0.626 58.303 58.000 -0.538 0.000 1.293 140 F CB -1.253 37.468 39.000 -0.466 0.000 1.013 140 F HN 0.385 nan 8.300 nan 0.000 0.486 141 G N 0.472 109.333 108.800 0.101 0.000 2.165 141 G HA2 -0.198 3.760 3.960 -0.004 0.000 0.226 141 G HA3 -0.198 3.760 3.960 -0.004 0.000 0.226 141 G C -0.055 174.897 174.900 0.087 0.000 1.035 141 G CA 0.196 45.344 45.100 0.081 0.000 0.744 141 G HN 0.595 nan 8.290 nan 0.000 0.501 142 Q N -0.545 119.325 119.800 0.116 0.000 2.433 142 Q HA 0.803 5.141 4.340 -0.004 0.000 0.279 142 Q C 0.322 176.275 176.000 -0.079 0.000 1.105 142 Q CA -0.343 55.452 55.803 -0.013 0.000 0.815 142 Q CB 1.597 30.385 28.738 0.084 0.000 1.403 142 Q HN 0.724 nan 8.270 nan 0.000 0.435 143 S N 0.226 115.780 115.700 -0.244 0.000 2.655 143 S HA 0.526 4.994 4.470 -0.004 0.000 0.265 143 S C -2.319 171.906 174.600 -0.626 0.000 1.240 143 S CA -1.043 56.970 58.200 -0.312 0.000 0.986 143 S CB 0.019 63.059 63.200 -0.267 0.000 0.985 143 S HN 0.550 nan 8.310 nan 0.000 0.562 144 P HA 0.212 nan 4.420 nan 0.000 0.267 144 P C -0.779 176.136 177.300 -0.641 0.000 1.201 144 P CA 0.117 62.564 63.100 -1.088 0.000 0.775 144 P CB 0.161 31.558 31.700 -0.505 0.000 0.854 145 D N -1.124 118.994 120.400 -0.470 0.000 2.585 145 D HA 0.513 5.150 4.640 -0.004 0.000 0.254 145 D C 0.627 176.915 176.300 -0.021 0.000 1.067 145 D CA -0.763 53.162 54.000 -0.125 0.000 1.090 145 D CB 0.025 40.847 40.800 0.038 0.000 1.408 145 D HN 0.553 nan 8.370 nan 0.000 0.554 146 G N -1.281 107.534 108.800 0.026 0.000 2.168 146 G HA2 -0.328 3.629 3.960 -0.004 0.000 0.257 146 G HA3 -0.328 3.629 3.960 -0.004 0.000 0.257 146 G C 0.902 175.790 174.900 -0.020 0.000 0.997 146 G CA 0.228 45.341 45.100 0.022 0.000 0.708 146 G HN 1.467 nan 8.290 nan 0.000 0.520 147 C N -1.294 117.981 119.300 -0.042 0.000 4.392 147 C HA -0.262 4.195 4.460 -0.004 0.000 0.280 147 C C 2.624 177.568 174.990 -0.075 0.000 1.381 147 C CA 1.507 60.498 59.018 -0.044 0.000 1.871 147 C CB -2.773 24.964 27.740 -0.006 0.000 1.323 147 C HN 2.008 nan 8.230 nan 0.000 0.772 148 S N 1.074 116.669 115.700 -0.175 0.000 2.474 148 S HA -0.097 4.370 4.470 -0.004 0.000 0.235 148 S C 1.609 176.044 174.600 -0.275 0.000 0.997 148 S CA 1.414 59.366 58.200 -0.414 0.000 0.949 148 S CB -0.368 62.285 63.200 -0.911 0.000 0.766 148 S HN 1.281 nan 8.310 nan 0.000 0.517 149 S N 2.359 117.963 115.700 -0.160 0.000 2.447 149 S HA 0.010 4.477 4.470 -0.004 0.000 0.233 149 S C 1.805 176.393 174.600 -0.020 0.000 1.006 149 S CA 0.747 58.894 58.200 -0.087 0.000 0.957 149 S CB -0.861 62.278 63.200 -0.102 0.000 0.773 149 S HN 0.892 nan 8.310 nan 0.000 0.507 150 I N -0.415 120.153 120.570 -0.003 0.000 3.718 150 I HA 0.143 4.310 4.170 -0.004 0.000 0.297 150 I C 2.317 178.485 176.117 0.085 0.000 1.220 150 I CA 0.654 61.975 61.300 0.035 0.000 1.381 150 I CB -0.857 37.156 38.000 0.021 0.000 1.238 150 I HN 0.254 nan 8.210 nan 0.000 0.448 151 T N -0.379 114.242 114.554 0.111 0.000 2.821 151 T HA -0.030 4.318 4.350 -0.004 0.000 0.267 151 T C 1.695 176.583 174.700 0.313 0.000 1.046 151 T CA 1.097 63.307 62.100 0.184 0.000 1.139 151 T CB -0.716 68.274 68.868 0.202 0.000 0.871 151 T HN 0.248 nan 8.240 nan 0.000 0.454 152 F N 2.741 122.708 119.950 0.028 0.000 2.060 152 F HA 0.188 4.714 4.527 -0.003 0.000 0.295 152 F C -0.437 175.374 175.800 0.019 0.000 1.120 152 F CA 0.062 58.078 58.000 0.028 0.000 1.205 152 F CB -1.992 37.039 39.000 0.050 0.000 0.986 152 F HN 0.200 nan 8.300 nan 0.000 0.470 153 P HA -0.168 nan 4.420 nan 0.000 0.216 153 P C 1.418 178.762 177.300 0.075 0.000 1.150 153 P CA 1.883 65.052 63.100 0.115 0.000 0.837 153 P CB -0.046 31.707 31.700 0.088 0.000 0.786 154 K N -0.548 119.899 120.400 0.079 0.000 2.097 154 K HA -0.081 4.237 4.320 -0.004 0.000 0.206 154 K C 2.128 178.747 176.600 0.032 0.000 1.049 154 K CA 1.535 57.852 56.287 0.051 0.000 0.933 154 K CB -0.458 32.073 32.500 0.052 0.000 0.717 154 K HN 0.238 nan 8.250 nan 0.000 0.442 155 M N -0.598 119.019 119.600 0.028 0.000 2.486 155 M HA 0.094 4.571 4.480 -0.004 0.000 0.264 155 M C 1.495 177.774 176.300 -0.035 0.000 1.125 155 M CA 1.256 56.548 55.300 -0.014 0.000 1.144 155 M CB 0.255 32.831 32.600 -0.040 0.000 1.353 155 M HN 0.050 nan 8.290 nan 0.000 0.466 156 M N -0.740 118.843 119.600 -0.028 0.000 2.279 156 M HA 0.588 5.065 4.480 -0.004 0.000 0.306 156 M C 0.426 176.722 176.300 -0.008 0.000 0.965 156 M CA 0.263 55.541 55.300 -0.038 0.000 1.038 156 M CB 1.027 33.578 32.600 -0.080 0.000 1.636 156 M HN 0.253 nan 8.290 nan 0.000 0.574 157 G N 2.508 111.315 108.800 0.012 0.000 2.692 157 G HA2 -0.192 3.765 3.960 -0.004 0.000 0.686 157 G HA3 -0.192 3.765 3.960 -0.004 0.000 0.686 157 G C -0.163 174.759 174.900 0.036 0.000 1.243 157 G CA -0.025 45.087 45.100 0.020 0.000 0.782 157 G HN 0.414 nan 8.290 nan 0.000 0.625 158 K N 0.593 121.016 120.400 0.037 0.000 2.097 158 K HA 0.081 4.398 4.320 -0.004 0.000 0.206 158 K C 2.849 179.476 176.600 0.045 0.000 1.049 158 K CA 2.175 58.490 56.287 0.046 0.000 0.933 158 K CB -0.302 32.218 32.500 0.035 0.000 0.717 158 K HN 1.003 nan 8.250 nan 0.000 0.442 159 A N 0.735 123.574 122.820 0.032 0.000 1.845 159 A HA -0.134 4.183 4.320 -0.004 0.000 0.215 159 A C 2.214 179.817 177.584 0.032 0.000 1.195 159 A CA 2.073 54.127 52.037 0.028 0.000 0.616 159 A CB -0.846 18.165 19.000 0.018 0.000 0.832 159 A HN 0.361 nan 8.150 nan 0.000 0.443 160 S N -0.078 115.636 115.700 0.025 0.000 2.370 160 S HA -0.100 4.367 4.470 -0.004 0.000 0.226 160 S C 2.268 176.894 174.600 0.042 0.000 1.033 160 S CA 1.313 59.524 58.200 0.019 0.000 1.011 160 S CB -0.510 62.688 63.200 -0.004 0.000 0.852 160 S HN 0.804 nan 8.310 nan 0.000 0.457 161 A N 2.087 124.951 122.820 0.073 0.000 1.902 161 A HA -0.139 4.178 4.320 -0.004 0.000 0.217 161 A C 1.818 179.511 177.584 0.181 0.000 1.181 161 A CA 1.633 53.767 52.037 0.162 0.000 0.623 161 A CB -0.866 18.258 19.000 0.207 0.000 0.818 161 A HN 0.631 nan 8.150 nan 0.000 0.443 162 N N -0.425 118.344 118.700 0.116 0.000 2.443 162 N HA -0.124 4.613 4.740 -0.004 0.000 0.184 162 N C 1.398 176.955 175.510 0.078 0.000 1.037 162 N CA 0.783 53.889 53.050 0.093 0.000 0.896 162 N CB -0.021 38.503 38.487 0.061 0.000 0.959 162 N HN 0.437 nan 8.380 nan 0.000 0.442 163 E N 0.557 120.798 120.200 0.068 0.000 2.150 163 E HA -0.094 4.253 4.350 -0.004 0.000 0.193 163 E C 1.790 178.425 176.600 0.060 0.000 0.985 163 E CA 0.814 57.243 56.400 0.049 0.000 0.814 163 E CB 0.024 29.743 29.700 0.031 0.000 0.752 163 E HN 0.525 nan 8.360 nan 0.000 0.466 164 M N -0.103 119.559 119.600 0.102 0.000 2.160 164 M HA -0.038 4.439 4.480 -0.004 0.000 0.264 164 M C 2.363 178.733 176.300 0.118 0.000 1.073 164 M CA 0.993 56.374 55.300 0.134 0.000 1.142 164 M CB -0.132 32.617 32.600 0.247 0.000 1.358 164 M HN 0.046 nan 8.290 nan 0.000 0.422 165 L N -0.275 121.051 121.223 0.171 0.000 2.044 165 L HA -0.151 4.186 4.340 -0.004 0.000 0.205 165 L C 2.283 179.233 176.870 0.133 0.000 1.075 165 L CA 0.690 55.643 54.840 0.189 0.000 0.747 165 L CB -0.413 41.764 42.059 0.197 0.000 0.903 165 L HN 0.277 nan 8.230 nan 0.000 0.435 166 I N -0.151 120.469 120.570 0.084 0.000 2.512 166 I HA -0.009 4.158 4.170 -0.004 0.000 0.247 166 I C 2.542 178.674 176.117 0.026 0.000 1.094 166 I CA 1.207 62.538 61.300 0.052 0.000 1.427 166 I CB -1.385 36.639 38.000 0.040 0.000 1.149 166 I HN 0.073 nan 8.210 nan 0.000 0.438 167 A N 0.417 123.251 122.820 0.024 0.000 2.208 167 A HA 0.286 4.603 4.320 -0.004 0.000 0.209 167 A C 1.804 179.384 177.584 -0.008 0.000 1.161 167 A CA 0.802 52.844 52.037 0.008 0.000 0.782 167 A CB -0.893 18.115 19.000 0.012 0.000 0.816 167 A HN 0.606 nan 8.150 nan 0.000 0.477 168 G N 0.081 108.870 108.800 -0.018 0.000 2.305 168 G HA2 -0.270 3.687 3.960 -0.004 0.000 0.287 168 G HA3 -0.270 3.687 3.960 -0.004 0.000 0.287 168 G C 0.091 174.976 174.900 -0.025 0.000 1.036 168 G CA 0.208 45.275 45.100 -0.055 0.000 0.887 168 G HN 0.477 nan 8.290 nan 0.000 0.505 169 R N -0.011 120.491 120.500 0.003 0.000 2.490 169 R HA 0.341 4.678 4.340 -0.004 0.000 0.280 169 R C 0.837 177.160 176.300 0.039 0.000 1.077 169 R CA -0.029 56.076 56.100 0.008 0.000 1.065 169 R CB 0.711 31.018 30.300 0.012 0.000 1.003 169 R HN 0.437 nan 8.270 nan 0.000 0.470 170 K N 1.574 121.985 120.400 0.019 0.000 2.098 170 K HA 0.413 4.731 4.320 -0.004 0.000 0.257 170 K C -0.432 176.227 176.600 0.099 0.000 0.999 170 K CA -0.741 55.592 56.287 0.077 0.000 0.924 170 K CB 0.675 33.118 32.500 -0.096 0.000 1.028 170 K HN 0.050 nan 8.250 nan 0.000 0.466 171 L N 1.482 122.838 121.223 0.221 0.000 2.438 171 L HA 0.197 4.535 4.340 -0.004 0.000 0.270 171 L C 0.093 177.167 176.870 0.340 0.000 0.972 171 L CA -0.322 54.642 54.840 0.207 0.000 0.831 171 L CB 1.726 43.889 42.059 0.173 0.000 1.273 171 L HN 0.827 nan 8.230 nan 0.000 0.405 172 T N -0.017 114.675 114.554 0.229 0.000 2.795 172 T HA 0.352 4.699 4.350 -0.004 0.000 0.314 172 T C 1.468 176.361 174.700 0.321 0.000 1.069 172 T CA 0.144 62.403 62.100 0.264 0.000 1.071 172 T CB 0.776 69.727 68.868 0.138 0.000 0.988 172 T HN 0.675 nan 8.240 nan 0.000 0.543 173 A N 1.481 124.509 122.820 0.345 0.000 1.892 173 A HA -0.159 4.158 4.320 -0.004 0.000 0.218 173 A C 2.617 180.269 177.584 0.113 0.000 1.188 173 A CA 1.909 54.141 52.037 0.325 0.000 0.631 173 A CB -0.866 18.289 19.000 0.258 0.000 0.822 173 A HN 0.926 nan 8.150 nan 0.000 0.447 174 R N -0.627 119.923 120.500 0.084 0.000 2.092 174 R HA -0.108 4.229 4.340 -0.004 0.000 0.231 174 R C 2.141 178.445 176.300 0.007 0.000 1.119 174 R CA 1.592 57.711 56.100 0.031 0.000 0.970 174 R CB -0.224 30.091 30.300 0.025 0.000 0.864 174 R HN 0.726 nan 8.270 nan 0.000 0.440 175 E N -0.014 120.200 120.200 0.023 0.000 2.107 175 E HA -0.126 4.222 4.350 -0.004 0.000 0.191 175 E C 1.968 178.539 176.600 -0.049 0.000 0.982 175 E CA 1.037 57.436 56.400 -0.002 0.000 0.809 175 E CB -0.050 29.663 29.700 0.021 0.000 0.756 175 E HN 0.345 nan 8.360 nan 0.000 0.459 176 A N 0.862 123.637 122.820 -0.074 0.000 1.902 176 A HA -0.219 4.099 4.320 -0.004 0.000 0.217 176 A C 2.375 179.818 177.584 -0.235 0.000 1.181 176 A CA 1.271 53.164 52.037 -0.241 0.000 0.623 176 A CB -1.119 17.535 19.000 -0.576 0.000 0.818 176 A HN 0.473 nan 8.150 nan 0.000 0.443 177 C N -0.632 118.570 119.300 -0.163 0.000 2.413 177 C HA 0.013 4.471 4.460 -0.004 0.000 0.277 177 C C 3.139 178.081 174.990 -0.081 0.000 1.265 177 C CA 1.298 60.253 59.018 -0.105 0.000 1.752 177 C CB -1.306 26.405 27.740 -0.048 0.000 1.998 177 C HN 0.657 nan 8.230 nan 0.000 0.489 178 A N -0.605 122.173 122.820 -0.069 0.000 2.014 178 A HA -0.036 4.282 4.320 -0.004 0.000 0.218 178 A C 2.097 179.640 177.584 -0.067 0.000 1.163 178 A CA 1.215 53.219 52.037 -0.055 0.000 0.652 178 A CB -0.319 18.657 19.000 -0.041 0.000 0.808 178 A HN 0.604 nan 8.150 nan 0.000 0.449 179 K N -1.224 119.118 120.400 -0.096 0.000 2.404 179 K HA 0.164 4.482 4.320 -0.004 0.000 0.194 179 K C 1.155 177.672 176.600 -0.139 0.000 1.023 179 K CA 0.723 56.940 56.287 -0.116 0.000 1.094 179 K CB 0.140 32.554 32.500 -0.144 0.000 0.841 179 K HN 0.698 nan 8.250 nan 0.000 0.523 180 G N 1.346 110.069 108.800 -0.129 0.000 2.199 180 G HA2 -0.283 3.674 3.960 -0.004 0.000 0.254 180 G HA3 -0.283 3.674 3.960 -0.004 0.000 0.254 180 G C 0.780 175.585 174.900 -0.159 0.000 0.982 180 G CA 0.405 45.436 45.100 -0.116 0.000 0.632 180 G HN 0.317 nan 8.290 nan 0.000 0.529 181 L N 0.474 121.545 121.223 -0.252 0.000 2.093 181 L HA 0.442 4.779 4.340 -0.004 0.000 0.208 181 L C 1.256 177.940 176.870 -0.310 0.000 1.085 181 L CA 1.531 56.173 54.840 -0.330 0.000 0.755 181 L CB 0.075 41.838 42.059 -0.493 0.000 0.904 181 L HN 0.212 nan 8.230 nan 0.000 0.435 182 V N -0.135 119.597 119.914 -0.303 0.000 2.513 182 V HA 0.297 4.415 4.120 -0.004 0.000 0.299 182 V C 1.005 177.068 176.094 -0.052 0.000 1.035 182 V CA 0.322 62.499 62.300 -0.204 0.000 0.889 182 V CB 1.616 33.270 31.823 -0.282 0.000 0.988 182 V HN 0.401 nan 8.190 nan 0.000 0.440 183 S N 2.875 118.613 115.700 0.064 0.000 2.497 183 S HA 0.214 4.681 4.470 -0.004 0.000 0.218 183 S C 0.336 175.042 174.600 0.177 0.000 1.023 183 S CA -0.073 58.197 58.200 0.116 0.000 0.913 183 S CB 0.239 63.522 63.200 0.138 0.000 0.800 183 S HN 0.741 nan 8.310 nan 0.000 0.505 184 Q N 0.415 120.382 119.800 0.279 0.000 2.309 184 Q HA 0.606 4.944 4.340 -0.004 0.000 0.273 184 Q C -2.145 173.991 176.000 0.226 0.000 1.040 184 Q CA -0.649 55.247 55.803 0.156 0.000 0.834 184 Q CB 2.308 31.045 28.738 -0.002 0.000 1.345 184 Q HN 0.143 nan 8.270 nan 0.000 0.414 185 V N 4.337 124.279 119.914 0.048 0.000 2.483 185 V HA 0.592 4.709 4.120 -0.004 0.000 0.295 185 V C -0.791 175.322 176.094 0.031 0.000 1.035 185 V CA -0.344 62.040 62.300 0.140 0.000 0.896 185 V CB 1.148 33.005 31.823 0.057 0.000 0.986 185 V HN 0.680 nan 8.190 nan 0.000 0.447 186 F N 3.144 123.122 119.950 0.047 0.000 2.508 186 F HA 0.557 5.081 4.527 -0.005 0.000 0.325 186 F C 0.228 176.046 175.800 0.030 0.000 1.090 186 F CA -0.978 57.068 58.000 0.076 0.000 0.945 186 F CB 1.608 40.792 39.000 0.307 0.000 1.156 186 F HN 0.206 nan 8.300 nan 0.000 0.463 187 L N 1.908 123.246 121.223 0.191 0.000 2.525 187 L HA -0.036 4.302 4.340 -0.004 0.000 0.278 187 L C 1.615 178.575 176.870 0.150 0.000 1.218 187 L CA 0.262 55.173 54.840 0.118 0.000 0.878 187 L CB 0.653 42.760 42.059 0.080 0.000 1.127 187 L HN 0.838 nan 8.230 nan 0.000 0.492 188 T N 2.222 116.813 114.554 0.063 0.000 2.777 188 T HA -0.109 4.238 4.350 -0.004 0.000 0.266 188 T C 1.719 176.482 174.700 0.105 0.000 1.040 188 T CA 1.592 63.714 62.100 0.037 0.000 1.141 188 T CB -0.163 68.693 68.868 -0.019 0.000 0.868 188 T HN 0.882 nan 8.240 nan 0.000 0.444 189 G N 0.526 109.378 108.800 0.086 0.000 2.469 189 G HA2 -0.209 3.749 3.960 -0.004 0.000 0.219 189 G HA3 -0.209 3.749 3.960 -0.004 0.000 0.219 189 G C 1.472 176.434 174.900 0.103 0.000 1.150 189 G CA 1.730 46.878 45.100 0.080 0.000 0.763 189 G HN 0.666 nan 8.290 nan 0.000 0.561 190 T N -2.834 111.799 114.554 0.133 0.000 3.182 190 T HA 0.299 4.646 4.350 -0.004 0.000 0.277 190 T C 1.452 176.255 174.700 0.172 0.000 1.013 190 T CA -0.330 61.845 62.100 0.124 0.000 0.900 190 T CB 0.039 68.963 68.868 0.094 0.000 1.098 190 T HN 0.045 nan 8.240 nan 0.000 0.543 191 F N 4.226 124.196 119.950 0.034 0.000 2.032 191 F HA -0.253 4.271 4.527 -0.005 0.000 0.297 191 F C 2.497 178.244 175.800 -0.089 0.000 1.125 191 F CA 2.611 60.599 58.000 -0.021 0.000 1.202 191 F CB -0.969 38.011 39.000 -0.033 0.000 0.958 191 F HN 0.389 nan 8.300 nan 0.000 0.491 192 T N -0.823 113.633 114.554 -0.163 0.000 2.867 192 T HA -0.189 4.158 4.350 -0.004 0.000 0.268 192 T C 1.764 176.362 174.700 -0.171 0.000 1.057 192 T CA 1.162 63.098 62.100 -0.274 0.000 1.136 192 T CB -0.635 68.172 68.868 -0.101 0.000 0.874 192 T HN 0.593 nan 8.240 nan 0.000 0.466 193 Q N 1.117 120.873 119.800 -0.074 0.000 2.137 193 Q HA 0.031 4.368 4.340 -0.004 0.000 0.198 193 Q C 2.089 178.061 176.000 -0.047 0.000 0.960 193 Q CA 1.166 56.945 55.803 -0.040 0.000 0.847 193 Q CB -0.369 28.369 28.738 -0.000 0.000 0.915 193 Q HN 0.666 nan 8.270 nan 0.000 0.448 194 E N 0.796 120.977 120.200 -0.033 0.000 2.047 194 E HA -0.110 4.237 4.350 -0.004 0.000 0.191 194 E C 2.202 178.763 176.600 -0.066 0.000 0.987 194 E CA 1.151 57.570 56.400 0.032 0.000 0.799 194 E CB 0.231 30.077 29.700 0.243 0.000 0.752 194 E HN 0.164 nan 8.360 nan 0.000 0.449 195 V N 1.014 120.727 119.914 -0.336 0.000 2.287 195 V HA -0.313 3.804 4.120 -0.004 0.000 0.248 195 V C 2.411 178.433 176.094 -0.122 0.000 1.053 195 V CA 1.612 63.697 62.300 -0.359 0.000 1.027 195 V CB -0.405 31.051 31.823 -0.612 0.000 0.646 195 V HN 0.369 nan 8.190 nan 0.000 0.447 196 M N -0.996 118.522 119.600 -0.137 0.000 2.108 196 M HA -0.115 4.362 4.480 -0.004 0.000 0.261 196 M C 1.960 178.217 176.300 -0.070 0.000 1.066 196 M CA 1.610 56.857 55.300 -0.088 0.000 1.107 196 M CB -1.093 31.481 32.600 -0.042 0.000 1.356 196 M HN 0.336 nan 8.290 nan 0.000 0.406 197 I N -0.399 120.141 120.570 -0.050 0.000 2.439 197 I HA -0.239 3.928 4.170 -0.004 0.000 0.251 197 I C 2.191 178.286 176.117 -0.037 0.000 1.139 197 I CA 1.399 62.678 61.300 -0.035 0.000 1.438 197 I CB -0.221 37.765 38.000 -0.023 0.000 1.085 197 I HN 0.372 nan 8.210 nan 0.000 0.427 198 Q N -0.436 119.344 119.800 -0.034 0.000 2.137 198 Q HA -0.128 4.209 4.340 -0.004 0.000 0.198 198 Q C 2.287 178.372 176.000 0.142 0.000 0.960 198 Q CA 1.343 57.152 55.803 0.010 0.000 0.847 198 Q CB -0.057 28.575 28.738 -0.177 0.000 0.915 198 Q HN 0.458 nan 8.270 nan 0.000 0.448 199 I N 1.168 121.809 120.570 0.118 0.000 2.286 199 I HA -0.276 3.892 4.170 -0.004 0.000 0.248 199 I C 1.921 177.888 176.117 -0.249 0.000 1.115 199 I CA 1.521 62.764 61.300 -0.096 0.000 1.392 199 I CB 0.087 37.853 38.000 -0.389 0.000 1.065 199 I HN -0.000 nan 8.210 nan 0.000 0.418 200 K N -0.138 120.144 120.400 -0.198 0.000 2.217 200 K HA -0.131 4.186 4.320 -0.004 0.000 0.202 200 K C 1.945 178.488 176.600 -0.095 0.000 1.051 200 K CA 1.093 57.319 56.287 -0.101 0.000 0.952 200 K CB -0.013 32.480 32.500 -0.013 0.000 0.736 200 K HN 0.390 nan 8.250 nan 0.000 0.453 201 E N 0.651 120.785 120.200 -0.110 0.000 2.051 201 E HA -0.180 4.167 4.350 -0.004 0.000 0.192 201 E C 1.888 178.244 176.600 -0.407 0.000 0.991 201 E CA 1.054 57.333 56.400 -0.202 0.000 0.799 201 E CB -0.042 29.590 29.700 -0.113 0.000 0.748 201 E HN 0.196 nan 8.360 nan 0.000 0.449 202 L N 0.489 121.600 121.223 -0.187 0.000 2.083 202 L HA -0.147 4.190 4.340 -0.004 0.000 0.209 202 L C 2.436 179.264 176.870 -0.069 0.000 1.083 202 L CA 0.930 55.720 54.840 -0.082 0.000 0.752 202 L CB -0.340 41.798 42.059 0.132 0.000 0.899 202 L HN 0.134 nan 8.230 nan 0.000 0.433 203 A N -0.407 122.381 122.820 -0.053 0.000 2.172 203 A HA -0.128 4.189 4.320 -0.004 0.000 0.216 203 A C 2.397 179.985 177.584 0.007 0.000 1.154 203 A CA 1.426 53.492 52.037 0.049 0.000 0.701 203 A CB -0.461 18.642 19.000 0.172 0.000 0.789 203 A HN 0.500 nan 8.150 nan 0.000 0.465 204 S N -1.613 114.007 115.700 -0.134 0.000 2.558 204 S HA 0.153 4.620 4.470 -0.004 0.000 0.217 204 S C 0.393 174.959 174.600 -0.057 0.000 0.975 204 S CA -0.397 57.734 58.200 -0.115 0.000 0.912 204 S CB -0.467 62.636 63.200 -0.162 0.000 0.776 204 S HN 0.354 nan 8.310 nan 0.000 0.526 205 Y N 2.696 123.028 120.300 0.053 0.000 2.299 205 Y HA 0.394 4.941 4.550 -0.005 0.000 0.335 205 Y C 0.877 176.801 175.900 0.040 0.000 1.287 205 Y CA -1.980 56.146 58.100 0.044 0.000 1.424 205 Y CB -0.076 38.411 38.460 0.045 0.000 1.326 205 Y HN 0.159 nan 8.280 nan 0.000 0.567 206 N N 0.554 119.387 118.700 0.222 0.000 2.411 206 N HA 0.114 4.852 4.740 -0.004 0.000 0.265 206 N C 0.705 176.277 175.510 0.104 0.000 1.266 206 N CA 0.572 53.694 53.050 0.119 0.000 0.889 206 N CB 0.762 39.295 38.487 0.077 0.000 1.069 206 N HN 0.752 nan 8.380 nan 0.000 0.476 207 A N 4.573 127.442 122.820 0.081 0.000 1.908 207 A HA -0.174 4.144 4.320 -0.004 0.000 0.218 207 A C 1.984 179.594 177.584 0.044 0.000 1.181 207 A CA 1.280 53.356 52.037 0.065 0.000 0.627 207 A CB -0.659 18.370 19.000 0.048 0.000 0.818 207 A HN 0.834 nan 8.150 nan 0.000 0.445 208 I N -0.619 119.971 120.570 0.033 0.000 2.252 208 I HA -0.184 3.983 4.170 -0.004 0.000 0.245 208 I C 2.321 178.447 176.117 0.016 0.000 1.102 208 I CA 0.936 62.246 61.300 0.018 0.000 1.385 208 I CB -0.359 37.649 38.000 0.013 0.000 1.064 208 I HN 0.145 nan 8.210 nan 0.000 0.414 209 V N 1.257 121.183 119.914 0.020 0.000 2.332 209 V HA -0.295 3.823 4.120 -0.004 0.000 0.248 209 V C 2.422 178.520 176.094 0.007 0.000 1.055 209 V CA 1.790 64.093 62.300 0.004 0.000 1.038 209 V CB -0.548 31.270 31.823 -0.009 0.000 0.651 209 V HN 0.366 nan 8.190 nan 0.000 0.450 210 L N -0.559 120.684 121.223 0.034 0.000 1.994 210 L HA -0.200 4.138 4.340 -0.004 0.000 0.208 210 L C 2.650 179.539 176.870 0.031 0.000 1.071 210 L CA 1.832 56.700 54.840 0.047 0.000 0.745 210 L CB -0.645 41.468 42.059 0.090 0.000 0.892 210 L HN 0.362 nan 8.230 nan 0.000 0.431 211 E N -0.364 119.849 120.200 0.022 0.000 2.077 211 E HA -0.217 4.131 4.350 -0.004 0.000 0.193 211 E C 2.158 178.758 176.600 0.001 0.000 0.989 211 E CA 0.997 57.399 56.400 0.004 0.000 0.800 211 E CB 0.091 29.785 29.700 -0.009 0.000 0.746 211 E HN 0.403 nan 8.360 nan 0.000 0.452 212 E N 0.137 120.338 120.200 0.002 0.000 2.072 212 E HA -0.145 4.202 4.350 -0.004 0.000 0.191 212 E C 2.271 178.871 176.600 -0.000 0.000 0.985 212 E CA 0.520 56.919 56.400 -0.002 0.000 0.801 212 E CB -0.441 29.257 29.700 -0.003 0.000 0.750 212 E HN 0.306 nan 8.360 nan 0.000 0.452 213 C N 1.157 120.457 119.300 -0.000 0.000 2.398 213 C HA -0.168 4.289 4.460 -0.004 0.000 0.276 213 C C 2.769 177.765 174.990 0.009 0.000 1.222 213 C CA 1.369 60.387 59.018 -0.000 0.000 1.746 213 C CB -0.695 27.043 27.740 -0.004 0.000 2.039 213 C HN 0.460 nan 8.230 nan 0.000 0.470 214 K N 0.985 121.395 120.400 0.016 0.000 2.103 214 K HA -0.018 4.299 4.320 -0.004 0.000 0.204 214 K C 2.077 178.687 176.600 0.018 0.000 1.052 214 K CA 1.420 57.721 56.287 0.024 0.000 0.945 214 K CB -0.316 32.205 32.500 0.036 0.000 0.722 214 K HN 0.348 nan 8.250 nan 0.000 0.443 215 A N 1.378 124.202 122.820 0.008 0.000 1.902 215 A HA -0.113 4.204 4.320 -0.004 0.000 0.217 215 A C 2.128 179.715 177.584 0.005 0.000 1.181 215 A CA 1.404 53.443 52.037 0.003 0.000 0.623 215 A CB -0.664 18.333 19.000 -0.005 0.000 0.818 215 A HN 0.341 nan 8.150 nan 0.000 0.443 216 L N -0.703 120.523 121.223 0.004 0.000 2.056 216 L HA -0.136 4.201 4.340 -0.004 0.000 0.207 216 L C 2.529 179.403 176.870 0.008 0.000 1.078 216 L CA 0.947 55.789 54.840 0.004 0.000 0.749 216 L CB -0.419 41.641 42.059 0.001 0.000 0.901 216 L HN 0.242 nan 8.230 nan 0.000 0.433 217 V N 0.276 120.196 119.914 0.011 0.000 2.407 217 V HA -0.282 3.836 4.120 -0.004 0.000 0.248 217 V C 2.651 178.756 176.094 0.018 0.000 1.055 217 V CA 2.060 64.369 62.300 0.015 0.000 1.049 217 V CB -0.778 31.056 31.823 0.018 0.000 0.662 217 V HN 0.543 nan 8.190 nan 0.000 0.455 218 R N -0.597 119.915 120.500 0.020 0.000 2.193 218 R HA -0.099 4.239 4.340 -0.004 0.000 0.213 218 R C 2.229 178.540 176.300 0.018 0.000 1.055 218 R CA 1.410 57.524 56.100 0.024 0.000 0.995 218 R CB -0.887 29.430 30.300 0.029 0.000 0.893 218 R HN 0.489 nan 8.270 nan 0.000 0.459 219 C N 2.701 122.008 119.300 0.013 0.000 2.299 219 C HA -0.194 4.263 4.460 -0.004 0.000 0.274 219 C C 2.136 177.132 174.990 0.011 0.000 1.152 219 C CA 1.773 60.796 59.018 0.010 0.000 1.787 219 C CB -1.115 26.629 27.740 0.007 0.000 1.958 219 C HN 0.744 nan 8.230 nan 0.000 0.424 220 N N 1.498 120.204 118.700 0.011 0.000 2.322 220 N HA 0.047 4.784 4.740 -0.004 0.000 0.216 220 N C 0.638 176.156 175.510 0.014 0.000 1.144 220 N CA 0.711 53.767 53.050 0.011 0.000 0.830 220 N CB -0.484 38.008 38.487 0.009 0.000 1.034 220 N HN 0.816 nan 8.380 nan 0.000 0.484 221 I N -4.675 115.905 120.570 0.017 0.000 4.624 221 I HA 0.304 4.472 4.170 -0.004 0.000 0.327 221 I C 1.895 178.026 176.117 0.023 0.000 1.295 221 I CA -0.450 60.863 61.300 0.021 0.000 1.267 221 I CB 0.220 38.236 38.000 0.026 0.000 1.249 221 I HN -0.182 nan 8.210 nan 0.000 0.440 222 K N 1.361 121.775 120.400 0.022 0.000 2.009 222 K HA -0.184 4.134 4.320 -0.004 0.000 0.210 222 K C 2.193 178.805 176.600 0.020 0.000 1.049 222 K CA 2.263 58.564 56.287 0.024 0.000 0.929 222 K CB -0.177 32.337 32.500 0.022 0.000 0.714 222 K HN 0.360 nan 8.250 nan 0.000 0.440 223 L N 1.788 123.020 121.223 0.015 0.000 2.083 223 L HA -0.164 4.173 4.340 -0.004 0.000 0.209 223 L C 1.759 178.636 176.870 0.011 0.000 1.083 223 L CA 1.791 56.639 54.840 0.012 0.000 0.752 223 L CB -0.313 41.751 42.059 0.009 0.000 0.899 223 L HN 0.214 nan 8.230 nan 0.000 0.433 224 E N -0.547 119.661 120.200 0.012 0.000 2.085 224 E HA -0.238 4.109 4.350 -0.004 0.000 0.194 224 E C 2.209 178.817 176.600 0.012 0.000 0.994 224 E CA 1.774 58.181 56.400 0.011 0.000 0.801 224 E CB -0.257 29.451 29.700 0.014 0.000 0.743 224 E HN 0.538 nan 8.360 nan 0.000 0.453 225 L N 0.587 121.820 121.223 0.018 0.000 2.109 225 L HA -0.149 4.188 4.340 -0.004 0.000 0.207 225 L C 2.272 179.152 176.870 0.017 0.000 1.086 225 L CA 1.007 55.859 54.840 0.020 0.000 0.760 225 L CB -0.289 41.789 42.059 0.031 0.000 0.910 225 L HN 0.110 nan 8.230 nan 0.000 0.437 226 E N -0.014 120.196 120.200 0.018 0.000 2.051 226 E HA -0.266 4.081 4.350 -0.004 0.000 0.192 226 E C 2.237 178.842 176.600 0.009 0.000 0.991 226 E CA 1.383 57.793 56.400 0.016 0.000 0.799 226 E CB -0.107 29.602 29.700 0.016 0.000 0.748 226 E HN 0.574 nan 8.360 nan 0.000 0.449 227 Q N 0.403 120.206 119.800 0.004 0.000 2.050 227 Q HA -0.125 4.212 4.340 -0.004 0.000 0.202 227 Q C 2.346 178.340 176.000 -0.010 0.000 0.980 227 Q CA 1.229 57.030 55.803 -0.003 0.000 0.840 227 Q CB -0.259 28.477 28.738 -0.003 0.000 0.898 227 Q HN 0.219 nan 8.270 nan 0.000 0.424 228 A N 1.847 124.661 122.820 -0.011 0.000 1.908 228 A HA -0.285 4.032 4.320 -0.004 0.000 0.218 228 A C 1.945 179.511 177.584 -0.030 0.000 1.181 228 A CA 1.936 53.959 52.037 -0.023 0.000 0.627 228 A CB -0.777 18.211 19.000 -0.019 0.000 0.818 228 A HN 0.356 nan 8.150 nan 0.000 0.445 229 N N -0.099 118.593 118.700 -0.014 0.000 2.058 229 N HA -0.169 4.568 4.740 -0.004 0.000 0.191 229 N C 1.627 177.130 175.510 -0.013 0.000 1.037 229 N CA 2.068 55.113 53.050 -0.007 0.000 0.848 229 N CB -0.436 38.061 38.487 0.016 0.000 1.021 229 N HN 0.625 nan 8.380 nan 0.000 0.422 230 E N -0.162 120.034 120.200 -0.007 0.000 2.070 230 E HA -0.185 4.162 4.350 -0.004 0.000 0.197 230 E C 2.229 178.812 176.600 -0.028 0.000 1.004 230 E CA 1.188 57.582 56.400 -0.010 0.000 0.805 230 E CB -0.068 29.629 29.700 -0.005 0.000 0.744 230 E HN 0.367 nan 8.360 nan 0.000 0.451 231 R N 0.625 121.103 120.500 -0.036 0.000 2.075 231 R HA -0.109 4.229 4.340 -0.004 0.000 0.232 231 R C 2.247 178.500 176.300 -0.079 0.000 1.126 231 R CA 1.179 57.248 56.100 -0.051 0.000 0.963 231 R CB -0.172 30.100 30.300 -0.047 0.000 0.858 231 R HN 0.261 nan 8.270 nan 0.000 0.435 232 E N 0.082 120.228 120.200 -0.091 0.000 2.077 232 E HA -0.182 4.166 4.350 -0.004 0.000 0.193 232 E C 2.153 178.659 176.600 -0.156 0.000 0.989 232 E CA 1.282 57.599 56.400 -0.139 0.000 0.800 232 E CB -0.079 29.537 29.700 -0.139 0.000 0.746 232 E HN 0.311 nan 8.360 nan 0.000 0.452 233 C N 0.845 120.084 119.300 -0.101 0.000 2.446 233 C HA -0.088 4.369 4.460 -0.004 0.000 0.277 233 C C 2.452 177.387 174.990 -0.092 0.000 1.275 233 C CA 0.584 59.552 59.018 -0.085 0.000 1.727 233 C CB -0.721 27.008 27.740 -0.019 0.000 2.010 233 C HN 0.463 nan 8.230 nan 0.000 0.486 234 E N 0.344 120.501 120.200 -0.072 0.000 2.070 234 E HA -0.214 4.134 4.350 -0.004 0.000 0.197 234 E C 2.081 178.620 176.600 -0.101 0.000 1.004 234 E CA 1.673 58.034 56.400 -0.066 0.000 0.805 234 E CB -0.166 29.504 29.700 -0.049 0.000 0.744 234 E HN 0.468 nan 8.360 nan 0.000 0.451 235 V N 0.869 120.701 119.914 -0.137 0.000 2.343 235 V HA -0.239 3.878 4.120 -0.004 0.000 0.247 235 V C 2.197 178.130 176.094 -0.269 0.000 1.051 235 V CA 1.454 63.649 62.300 -0.175 0.000 1.036 235 V CB -0.378 31.339 31.823 -0.177 0.000 0.654 235 V HN 0.271 nan 8.190 nan 0.000 0.451 236 L N 0.177 121.174 121.223 -0.376 0.000 2.201 236 L HA -0.143 4.194 4.340 -0.004 0.000 0.212 236 L C 2.702 179.311 176.870 -0.435 0.000 1.105 236 L CA 1.647 56.072 54.840 -0.693 0.000 0.775 236 L CB -0.541 40.967 42.059 -0.918 0.000 0.913 236 L HN 0.402 nan 8.230 nan 0.000 0.440 237 R N 1.513 121.913 120.500 -0.167 0.000 2.115 237 R HA -0.156 4.181 4.340 -0.004 0.000 0.230 237 R C 2.094 178.389 176.300 -0.009 0.000 1.111 237 R CA 1.567 57.662 56.100 -0.008 0.000 0.976 237 R CB -0.373 29.934 30.300 0.013 0.000 0.870 237 R HN 0.385 nan 8.270 nan 0.000 0.445 238 K N 0.129 120.490 120.400 -0.066 0.000 2.243 238 K HA 0.023 4.340 4.320 -0.004 0.000 0.201 238 K C 1.933 178.505 176.600 -0.046 0.000 1.051 238 K CA 1.167 57.428 56.287 -0.042 0.000 0.970 238 K CB -0.179 32.293 32.500 -0.048 0.000 0.755 238 K HN 0.243 nan 8.250 nan 0.000 0.465 239 I N 0.380 120.875 120.570 -0.125 0.000 2.193 239 I HA -0.178 3.989 4.170 -0.004 0.000 0.240 239 I C 1.989 178.124 176.117 0.030 0.000 1.084 239 I CA 0.974 62.202 61.300 -0.120 0.000 1.365 239 I CB -0.250 37.584 38.000 -0.277 0.000 1.064 239 I HN 0.216 nan 8.210 nan 0.000 0.410 240 W N 0.939 122.236 121.300 -0.006 0.000 2.525 240 W HA -0.070 4.590 4.660 0.000 0.000 0.259 240 W C 2.651 179.177 176.519 0.012 0.000 1.253 240 W CA 1.139 58.485 57.345 0.003 0.000 1.262 240 W CB -1.182 28.273 29.460 -0.008 0.000 1.122 240 W HN 0.272 nan 8.180 nan 0.000 0.607 241 S N -0.794 115.023 115.700 0.195 0.000 2.575 241 S HA 0.071 4.539 4.470 -0.004 0.000 0.215 241 S C 0.884 175.536 174.600 0.087 0.000 0.966 241 S CA 0.026 58.300 58.200 0.124 0.000 0.911 241 S CB -0.474 62.779 63.200 0.090 0.000 0.780 241 S HN 0.026 nan 8.310 nan 0.000 0.514 242 S N 0.485 116.237 115.700 0.087 0.000 2.646 242 S HA 0.793 5.261 4.470 -0.004 0.000 0.276 242 S C 1.274 175.914 174.600 0.067 0.000 1.222 242 S CA -0.345 57.891 58.200 0.060 0.000 1.014 242 S CB 1.369 64.592 63.200 0.039 0.000 0.991 242 S HN 0.336 nan 8.310 nan 0.000 0.533 243 A N 1.591 124.440 122.820 0.049 0.000 1.902 243 A HA -0.142 4.176 4.320 -0.004 0.000 0.217 243 A C 2.341 179.956 177.584 0.051 0.000 1.181 243 A CA 1.673 53.737 52.037 0.047 0.000 0.623 243 A CB -1.189 17.832 19.000 0.034 0.000 0.818 243 A HN 0.982 nan 8.150 nan 0.000 0.443 244 Q N -0.790 119.038 119.800 0.046 0.000 2.119 244 Q HA -0.032 4.306 4.340 -0.004 0.000 0.201 244 Q C 2.007 178.047 176.000 0.066 0.000 0.972 244 Q CA 1.297 57.128 55.803 0.047 0.000 0.847 244 Q CB -0.670 28.088 28.738 0.033 0.000 0.903 244 Q HN 0.495 nan 8.270 nan 0.000 0.433 245 G N 1.937 110.788 108.800 0.085 0.000 2.402 245 G HA2 -0.139 3.818 3.960 -0.004 0.000 0.216 245 G HA3 -0.139 3.818 3.960 -0.004 0.000 0.216 245 G C 1.536 176.540 174.900 0.174 0.000 1.162 245 G CA 0.549 45.732 45.100 0.139 0.000 0.777 245 G HN 0.188 nan 8.290 nan 0.000 0.539 246 I N 1.080 121.735 120.570 0.142 0.000 2.226 246 I HA -0.141 4.026 4.170 -0.004 0.000 0.245 246 I C 2.531 178.698 176.117 0.084 0.000 1.100 246 I CA 1.466 62.831 61.300 0.109 0.000 1.374 246 I CB -0.923 37.129 38.000 0.086 0.000 1.057 246 I HN 0.381 nan 8.210 nan 0.000 0.413 247 E N 1.090 121.334 120.200 0.074 0.000 2.051 247 E HA -0.185 4.162 4.350 -0.004 0.000 0.192 247 E C 2.310 178.952 176.600 0.070 0.000 0.991 247 E CA 1.694 58.131 56.400 0.061 0.000 0.799 247 E CB 0.176 29.906 29.700 0.051 0.000 0.748 247 E HN 0.313 nan 8.360 nan 0.000 0.449 248 S N 0.705 116.451 115.700 0.077 0.000 2.365 248 S HA -0.224 4.243 4.470 -0.004 0.000 0.225 248 S C 1.899 176.555 174.600 0.093 0.000 1.039 248 S CA 1.677 59.927 58.200 0.084 0.000 1.033 248 S CB -0.311 62.937 63.200 0.081 0.000 0.887 248 S HN 0.381 nan 8.310 nan 0.000 0.447 249 M N 0.729 120.373 119.600 0.073 0.000 2.117 249 M HA -0.074 4.403 4.480 -0.004 0.000 0.262 249 M C 1.876 178.243 176.300 0.111 0.000 1.065 249 M CA 1.382 56.702 55.300 0.034 0.000 1.114 249 M CB -0.231 32.376 32.600 0.011 0.000 1.361 249 M HN 0.266 nan 8.290 nan 0.000 0.408 250 L N 0.205 121.482 121.223 0.090 0.000 1.989 250 L HA -0.277 4.061 4.340 -0.004 0.000 0.211 250 L C 2.752 179.667 176.870 0.074 0.000 1.071 250 L CA 1.421 56.307 54.840 0.076 0.000 0.749 250 L CB -0.809 41.283 42.059 0.055 0.000 0.890 250 L HN 0.300 nan 8.230 nan 0.000 0.431 251 K N -0.274 120.173 120.400 0.079 0.000 2.032 251 K HA -0.278 4.039 4.320 -0.004 0.000 0.209 251 K C 2.237 178.885 176.600 0.081 0.000 1.048 251 K CA 2.011 58.339 56.287 0.069 0.000 0.927 251 K CB -0.534 32.010 32.500 0.074 0.000 0.712 251 K HN 0.285 nan 8.250 nan 0.000 0.441 252 Y N 1.182 121.494 120.300 0.020 0.000 2.128 252 Y HA -0.222 4.326 4.550 -0.004 0.000 0.284 252 Y C 2.054 177.986 175.900 0.052 0.000 1.154 252 Y CA 1.700 59.823 58.100 0.038 0.000 1.149 252 Y CB -0.359 38.115 38.460 0.024 0.000 0.976 252 Y HN -0.161 nan 8.280 nan 0.000 0.505 253 V N 0.567 120.454 119.914 -0.044 0.000 2.358 253 V HA -0.262 3.855 4.120 -0.004 0.000 0.246 253 V C 2.174 178.195 176.094 -0.121 0.000 1.047 253 V CA 2.254 64.496 62.300 -0.096 0.000 1.035 253 V CB -0.593 31.282 31.823 0.085 0.000 0.658 253 V HN 0.393 nan 8.190 nan 0.000 0.452 254 E N 0.201 120.360 120.200 -0.068 0.000 2.110 254 E HA -0.195 4.152 4.350 -0.004 0.000 0.193 254 E C 2.061 178.606 176.600 -0.092 0.000 0.988 254 E CA 1.389 57.752 56.400 -0.061 0.000 0.804 254 E CB -0.113 29.570 29.700 -0.029 0.000 0.745 254 E HN 0.589 nan 8.360 nan 0.000 0.458 255 N N 0.428 119.057 118.700 -0.118 0.000 2.171 255 N HA -0.122 4.616 4.740 -0.004 0.000 0.184 255 N C 1.445 176.856 175.510 -0.164 0.000 1.021 255 N CA 0.831 53.808 53.050 -0.122 0.000 0.854 255 N CB -0.071 38.360 38.487 -0.093 0.000 0.994 255 N HN 0.008 nan 8.380 nan 0.000 0.426 256 K N 0.752 120.986 120.400 -0.278 0.000 2.063 256 K HA -0.100 4.218 4.320 -0.004 0.000 0.208 256 K C 2.010 178.530 176.600 -0.133 0.000 1.048 256 K CA 1.566 57.700 56.287 -0.254 0.000 0.928 256 K CB -0.263 31.986 32.500 -0.418 0.000 0.713 256 K HN 0.211 nan 8.250 nan 0.000 0.442 257 I N 0.651 121.148 120.570 -0.121 0.000 2.617 257 I HA -0.096 4.071 4.170 -0.004 0.000 0.256 257 I C 1.010 177.065 176.117 -0.103 0.000 1.167 257 I CA 1.391 62.640 61.300 -0.085 0.000 1.469 257 I CB -0.640 37.320 38.000 -0.066 0.000 1.098 257 I HN 0.172 nan 8.210 nan 0.000 0.436 258 D N 1.501 121.830 120.400 -0.120 0.000 2.608 258 D HA 0.468 5.106 4.640 -0.004 0.000 0.224 258 D C 0.129 176.313 176.300 -0.193 0.000 1.123 258 D CA 1.071 54.978 54.000 -0.155 0.000 1.030 258 D CB -0.704 40.019 40.800 -0.129 0.000 1.093 258 D HN 0.806 nan 8.370 nan 0.000 0.497 259 E N 0.824 120.889 120.200 -0.225 0.000 2.430 259 E HA 0.518 4.865 4.350 -0.004 0.000 0.279 259 E C -1.125 175.316 176.600 -0.266 0.000 1.003 259 E CA -0.822 55.440 56.400 -0.230 0.000 0.801 259 E CB 0.264 nan 29.700 nan 0.000 1.313 259 E HN 0.197 nan 8.360 nan 0.000 0.459 260 F N 0.000 119.950 119.950 0.001 0.000 2.286 260 F HA 0.000 4.525 4.527 -0.004 0.000 0.279 260 F CA 0.000 58.001 58.000 0.002 0.000 1.383 260 F CB 0.000 39.001 39.000 0.001 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574