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 1xh6_1_A DATA FIRST_RESID 18 DATA SEQUENCE FLAKAKEDFL KKWENPAQNT AHLDQFERIK TLGTGSFGRV MLVKHMETGN DATA SEQUENCE HYAMKILDKQ KVVKLKQIEH TLNEKRILQA VNFPFLVKLE FSFKDNSNLY DATA SEQUENCE MVMEYVPGGE MFSHLRRIGR FSEPHARFYA AQIVLTFEYL HSLDLIYRDL DATA SEQUENCE KPENLLIDQQ GYIQVTDFGF AKRVKGRTWX LCGTPEYLAP EIILSKGYNK DATA SEQUENCE AVDWWALGVL IYEMAAGYPP FFADQPIQIY EKIVSGKVRF PSHFSSDLKD DATA SEQUENCE LLRNLLQVDL TKRFGNLKNG VNDIKNHKWF ATTDWIAIYQ RKVEAPFIPK DATA SEQUENCE FKGPGDTSNF DDYEEEEIRV XINEKCGKEF SEF 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 18 F HA 0.000 nan 4.527 nan 0.000 0.279 18 F C 0.000 175.850 175.800 0.083 0.000 0.967 18 F CA 0.000 58.033 58.000 0.055 0.000 1.383 18 F CB 0.000 39.023 39.000 0.039 0.000 1.145 19 L N 1.474 122.588 121.223 -0.181 0.000 2.261 19 L HA -0.086 4.262 4.340 0.013 0.000 0.216 19 L C 2.534 179.272 176.870 -0.220 0.000 1.114 19 L CA 1.350 56.035 54.840 -0.258 0.000 0.777 19 L CB -0.833 41.193 42.059 -0.055 0.000 0.910 19 L HN 0.452 nan 8.230 nan 0.000 0.440 20 A N 0.537 123.275 122.820 -0.138 0.000 1.872 20 A HA -0.161 4.167 4.320 0.013 0.000 0.214 20 A C 2.658 180.182 177.584 -0.100 0.000 1.187 20 A CA 1.917 53.900 52.037 -0.091 0.000 0.614 20 A CB -0.577 18.400 19.000 -0.038 0.000 0.826 20 A HN 0.311 nan 8.150 nan 0.000 0.442 21 K N -0.408 119.926 120.400 -0.110 0.000 2.288 21 K HA 0.340 4.668 4.320 0.013 0.000 0.201 21 K C 2.200 178.734 176.600 -0.110 0.000 1.048 21 K CA 1.626 57.873 56.287 -0.067 0.000 0.956 21 K CB -1.140 31.363 32.500 0.004 0.000 0.746 21 K HN 0.802 nan 8.250 nan 0.000 0.461 22 A N 1.053 123.696 122.820 -0.295 0.000 1.929 22 A HA -0.064 4.263 4.320 0.013 0.000 0.216 22 A C 2.279 179.832 177.584 -0.052 0.000 1.176 22 A CA 1.886 53.763 52.037 -0.267 0.000 0.628 22 A CB -0.238 18.390 19.000 -0.620 0.000 0.816 22 A HN 0.554 nan 8.150 nan 0.000 0.444 23 K N -0.306 120.033 120.400 -0.101 0.000 2.155 23 K HA -0.113 4.215 4.320 0.013 0.000 0.203 23 K C 1.951 178.597 176.600 0.076 0.000 1.052 23 K CA 1.302 57.568 56.287 -0.036 0.000 0.948 23 K CB -0.112 32.331 32.500 -0.096 0.000 0.728 23 K HN 0.591 nan 8.250 nan 0.000 0.448 24 E N 0.525 120.746 120.200 0.035 0.000 2.031 24 E HA -0.217 4.141 4.350 0.013 0.000 0.193 24 E C 1.618 178.267 176.600 0.080 0.000 0.994 24 E CA 1.621 58.051 56.400 0.051 0.000 0.800 24 E CB -0.067 29.649 29.700 0.027 0.000 0.752 24 E HN 0.313 nan 8.360 nan 0.000 0.447 25 D N -0.246 120.209 120.400 0.092 0.000 2.123 25 D HA -0.198 4.449 4.640 0.013 0.000 0.196 25 D C 1.787 178.178 176.300 0.150 0.000 0.992 25 D CA 1.034 55.102 54.000 0.113 0.000 0.833 25 D CB -0.223 40.657 40.800 0.134 0.000 0.954 25 D HN 0.149 nan 8.370 nan 0.000 0.455 26 F N 0.594 120.575 119.950 0.053 0.000 2.113 26 F HA -0.045 4.490 4.527 0.012 0.000 0.297 26 F C 1.948 177.809 175.800 0.102 0.000 1.103 26 F CA 1.164 59.206 58.000 0.071 0.000 1.248 26 F CB -0.306 38.695 39.000 0.003 0.000 0.999 26 F HN -0.028 nan 8.300 nan 0.000 0.475 27 L N 0.396 121.674 121.223 0.091 0.000 2.131 27 L HA -0.227 4.121 4.340 0.013 0.000 0.210 27 L C 2.404 179.271 176.870 -0.005 0.000 1.092 27 L CA 1.510 56.359 54.840 0.016 0.000 0.759 27 L CB -0.704 41.431 42.059 0.125 0.000 0.903 27 L HN 0.135 nan 8.230 nan 0.000 0.435 28 K N 0.199 120.597 120.400 -0.004 0.000 2.057 28 K HA -0.167 4.161 4.320 0.013 0.000 0.207 28 K C 2.125 178.695 176.600 -0.051 0.000 1.049 28 K CA 1.331 57.613 56.287 -0.009 0.000 0.931 28 K CB -0.047 32.458 32.500 0.010 0.000 0.714 28 K HN 0.269 nan 8.250 nan 0.000 0.440 29 K N -0.029 120.319 120.400 -0.086 0.000 2.167 29 K HA -0.115 4.213 4.320 0.013 0.000 0.203 29 K C 1.877 178.376 176.600 -0.168 0.000 1.052 29 K CA 0.833 57.055 56.287 -0.108 0.000 0.956 29 K CB -0.107 32.349 32.500 -0.073 0.000 0.735 29 K HN 0.361 nan 8.250 nan 0.000 0.451 30 W N 2.558 123.555 121.300 -0.505 0.000 2.338 30 W HA -0.204 4.462 4.660 0.010 0.000 0.304 30 W C 1.081 177.449 176.519 -0.251 0.000 1.212 30 W CA 1.435 58.475 57.345 -0.510 0.000 1.264 30 W CB 0.196 29.154 29.460 -0.837 0.000 1.142 30 W HN 0.049 nan 8.180 nan 0.000 0.512 31 E N 0.032 120.125 120.200 -0.179 0.000 2.170 31 E HA -0.111 4.247 4.350 0.013 0.000 0.191 31 E C 0.176 176.660 176.600 -0.193 0.000 0.981 31 E CA 0.807 57.091 56.400 -0.194 0.000 0.830 31 E CB -0.528 29.162 29.700 -0.016 0.000 0.775 31 E HN 0.130 nan 8.360 nan 0.000 0.470 32 N N 1.078 119.688 118.700 -0.149 0.000 2.904 32 N HA 0.180 4.928 4.740 0.013 0.000 0.257 32 N C -2.837 172.597 175.510 -0.127 0.000 1.363 32 N CA -1.935 51.042 53.050 -0.122 0.000 0.856 32 N CB 0.870 39.314 38.487 -0.071 0.000 1.166 32 N HN -0.227 nan 8.380 nan 0.000 0.499 33 P HA 0.141 nan 4.420 nan 0.000 0.268 33 P C -0.659 176.579 177.300 -0.104 0.000 1.205 33 P CA -0.307 62.700 63.100 -0.155 0.000 0.771 33 P CB 0.674 32.249 31.700 -0.208 0.000 0.858 34 A N 3.381 126.152 122.820 -0.081 0.000 2.511 34 A HA 0.158 4.485 4.320 0.013 0.000 0.242 34 A C 0.106 177.658 177.584 -0.055 0.000 1.069 34 A CA 0.397 52.406 52.037 -0.047 0.000 0.763 34 A CB -0.340 18.644 19.000 -0.026 0.000 1.001 34 A HN 0.583 nan 8.150 nan 0.000 0.498 35 Q N 0.755 120.549 119.800 -0.010 0.000 2.372 35 Q HA 0.351 4.699 4.340 0.013 0.000 0.273 35 Q C -0.661 175.389 176.000 0.084 0.000 1.078 35 Q CA -0.845 54.967 55.803 0.015 0.000 0.806 35 Q CB 1.650 30.398 28.738 0.017 0.000 1.332 35 Q HN 0.926 nan 8.270 nan 0.000 0.435 36 N N 0.683 119.475 118.700 0.153 0.000 2.671 36 N HA -0.164 4.583 4.740 0.013 0.000 0.261 36 N C -0.289 175.323 175.510 0.171 0.000 1.053 36 N CA 1.254 54.425 53.050 0.202 0.000 0.732 36 N CB -0.716 37.859 38.487 0.147 0.000 0.887 36 N HN 0.706 nan 8.380 nan 0.000 0.546 37 T N -2.359 112.336 114.554 0.234 0.000 3.092 37 T HA 0.720 5.078 4.350 0.013 0.000 0.258 37 T C 0.558 175.362 174.700 0.174 0.000 1.031 37 T CA 0.389 62.625 62.100 0.227 0.000 0.925 37 T CB 0.505 69.549 68.868 0.293 0.000 1.036 37 T HN 0.680 nan 8.240 nan 0.000 0.544 38 A N 0.364 123.201 122.820 0.029 0.000 2.573 38 A HA 0.732 5.060 4.320 0.013 0.000 0.310 38 A C -1.861 175.320 177.584 -0.672 0.000 1.142 38 A CA -0.936 50.896 52.037 -0.341 0.000 0.620 38 A CB 0.747 19.446 19.000 -0.502 0.000 1.382 38 A HN 0.475 nan 8.150 nan 0.000 0.545 39 H N -0.680 117.790 119.070 -1.001 0.000 2.930 39 H HA 0.513 5.077 4.556 0.012 0.000 0.371 39 H C 0.622 175.458 175.328 -0.821 0.000 1.169 39 H CA -0.508 54.931 56.048 -1.015 0.000 1.157 39 H CB 1.372 30.869 29.762 -0.442 0.000 1.789 39 H HN 0.549 nan 8.280 nan 0.000 0.547 40 L N 1.564 122.223 121.223 -0.941 0.000 2.081 40 L HA -0.146 4.202 4.340 0.013 0.000 0.212 40 L C 0.418 177.241 176.870 -0.078 0.000 1.080 40 L CA 2.159 56.813 54.840 -0.310 0.000 0.754 40 L CB -0.451 41.358 42.059 -0.417 0.000 0.893 40 L HN 0.759 nan 8.230 nan 0.000 0.433 41 D N -0.458 119.843 120.400 -0.166 0.000 2.350 41 D HA -0.147 4.501 4.640 0.013 0.000 0.216 41 D C 1.966 178.225 176.300 -0.068 0.000 0.968 41 D CA 0.586 54.575 54.000 -0.018 0.000 0.894 41 D CB -0.026 40.827 40.800 0.089 0.000 0.909 41 D HN 0.527 nan 8.370 nan 0.000 0.520 42 Q N -0.816 118.876 119.800 -0.180 0.000 2.444 42 Q HA 0.107 4.455 4.340 0.013 0.000 0.206 42 Q C -0.477 175.124 176.000 -0.664 0.000 0.948 42 Q CA 0.286 55.821 55.803 -0.447 0.000 0.946 42 Q CB 0.210 28.582 28.738 -0.610 0.000 1.027 42 Q HN 0.189 nan 8.270 nan 0.000 0.513 43 F N 0.009 119.963 119.950 0.006 0.000 2.547 43 F HA 0.277 4.811 4.527 0.012 0.000 0.316 43 F C -0.088 175.733 175.800 0.036 0.000 1.121 43 F CA -1.253 56.785 58.000 0.063 0.000 0.911 43 F CB 1.535 40.589 39.000 0.089 0.000 1.179 43 F HN -0.183 nan 8.300 nan 0.000 0.443 44 E N 3.517 123.839 120.200 0.203 0.000 2.200 44 E HA 0.355 4.712 4.350 0.013 0.000 0.283 44 E C -0.728 175.961 176.600 0.149 0.000 1.015 44 E CA -0.711 55.766 56.400 0.129 0.000 0.819 44 E CB 0.791 30.535 29.700 0.074 0.000 1.081 44 E HN 0.602 nan 8.360 nan 0.000 0.397 45 R N 4.719 125.286 120.500 0.112 0.000 2.196 45 R HA 0.260 4.608 4.340 0.013 0.000 0.340 45 R C 0.605 176.942 176.300 0.062 0.000 1.043 45 R CA -0.037 56.116 56.100 0.088 0.000 0.883 45 R CB 0.728 31.074 30.300 0.077 0.000 1.078 45 R HN 0.643 nan 8.270 nan 0.000 0.462 46 I N 1.380 121.979 120.570 0.050 0.000 2.685 46 I HA 0.065 4.243 4.170 0.013 0.000 0.251 46 I C 0.489 176.613 176.117 0.012 0.000 1.102 46 I CA 0.638 61.959 61.300 0.034 0.000 1.442 46 I CB 0.306 38.330 38.000 0.040 0.000 1.194 46 I HN 0.355 nan 8.210 nan 0.000 0.448 47 K N -0.219 120.172 120.400 -0.016 0.000 2.572 47 K HA 0.282 4.609 4.320 0.013 0.000 0.263 47 K C -1.154 175.422 176.600 -0.040 0.000 0.932 47 K CA -0.468 55.810 56.287 -0.015 0.000 0.838 47 K CB 1.806 34.291 32.500 -0.025 0.000 1.366 47 K HN -0.186 nan 8.250 nan 0.000 0.425 48 T N 4.180 118.733 114.554 -0.002 0.000 2.834 48 T HA 0.195 4.553 4.350 0.013 0.000 0.298 48 T C 0.988 175.667 174.700 -0.034 0.000 0.966 48 T CA -0.060 62.016 62.100 -0.040 0.000 1.141 48 T CB 0.338 69.194 68.868 -0.019 0.000 0.905 48 T HN 0.450 nan 8.240 nan 0.000 0.535 49 L N 2.211 123.333 121.223 -0.169 0.000 2.616 49 L HA 0.430 4.778 4.340 0.013 0.000 0.229 49 L C 1.204 177.986 176.870 -0.146 0.000 1.110 49 L CA -0.231 54.483 54.840 -0.209 0.000 0.884 49 L CB 0.240 42.031 42.059 -0.446 0.000 1.115 49 L HN 0.821 nan 8.230 nan 0.000 0.481 50 G N -0.443 108.048 108.800 -0.514 0.000 2.377 50 G HA2 0.409 4.377 3.960 0.013 0.000 0.297 50 G HA3 0.409 4.377 3.960 0.013 0.000 0.297 50 G C -1.070 173.444 174.900 -0.644 0.000 1.547 50 G CA -0.152 44.530 45.100 -0.696 0.000 0.833 50 G HN -0.127 nan 8.290 nan 0.000 0.583 51 T N -1.754 112.466 114.554 -0.556 0.000 2.907 51 T HA 0.954 5.312 4.350 0.013 0.000 0.290 51 T C 0.350 174.945 174.700 -0.175 0.000 1.066 51 T CA -0.057 61.872 62.100 -0.285 0.000 1.012 51 T CB 2.185 70.935 68.868 -0.197 0.000 1.184 51 T HN 1.993 nan 8.240 nan 0.000 0.522 52 G N -0.352 108.353 108.800 -0.158 0.000 2.827 52 G HA2 0.499 4.467 3.960 0.013 0.000 0.296 52 G HA3 0.499 4.467 3.960 0.013 0.000 0.296 52 G C 0.433 175.198 174.900 -0.224 0.000 1.362 52 G CA -0.301 44.684 45.100 -0.190 0.000 0.809 52 G HN 0.677 nan 8.290 nan 0.000 0.522 53 S N -0.577 114.903 115.700 -0.367 0.000 2.402 53 S HA -0.024 4.454 4.470 0.013 0.000 0.229 53 S C 1.294 175.769 174.600 -0.208 0.000 1.021 53 S CA 1.425 59.440 58.200 -0.308 0.000 0.974 53 S CB -0.299 62.691 63.200 -0.350 0.000 0.800 53 S HN 0.466 nan 8.310 nan 0.000 0.484 54 F N 0.685 120.613 119.950 -0.038 0.000 2.653 54 F HA 0.650 5.184 4.527 0.012 0.000 0.304 54 F C 1.229 176.968 175.800 -0.102 0.000 1.092 54 F CA -0.420 57.540 58.000 -0.066 0.000 1.279 54 F CB -0.094 38.858 39.000 -0.080 0.000 1.044 54 F HN 0.274 nan 8.300 nan 0.000 0.564 55 G N 0.789 109.588 108.800 -0.002 0.000 2.539 55 G HA2 0.520 4.488 3.960 0.013 0.000 0.138 55 G HA3 0.520 4.488 3.960 0.013 0.000 0.138 55 G C -1.393 173.453 174.900 -0.090 0.000 1.148 55 G CA -0.755 44.317 45.100 -0.047 0.000 1.057 55 G HN 0.204 nan 8.290 nan 0.000 0.511 56 R N -1.407 119.032 120.500 -0.101 0.000 2.712 56 R HA 0.649 4.996 4.340 0.013 0.000 0.272 56 R C -2.067 174.167 176.300 -0.110 0.000 1.032 56 R CA -0.701 55.322 56.100 -0.129 0.000 0.874 56 R CB 1.357 31.582 30.300 -0.126 0.000 1.256 56 R HN 0.667 nan 8.270 nan 0.000 0.468 57 V N 2.204 122.042 119.914 -0.127 0.000 2.417 57 V HA 0.502 4.630 4.120 0.013 0.000 0.291 57 V C -0.022 176.008 176.094 -0.106 0.000 1.024 57 V CA -0.600 61.649 62.300 -0.085 0.000 0.861 57 V CB 1.583 33.378 31.823 -0.047 0.000 0.985 57 V HN 0.596 nan 8.190 nan 0.000 0.436 58 M N 4.690 124.247 119.600 -0.073 0.000 2.383 58 M HA 0.483 4.971 4.480 0.013 0.000 0.325 58 M C -0.610 175.638 176.300 -0.088 0.000 1.092 58 M CA -0.695 54.558 55.300 -0.078 0.000 0.961 58 M CB 2.274 34.853 32.600 -0.034 0.000 1.672 58 M HN 0.426 nan 8.290 nan 0.000 0.438 59 L N 4.358 125.481 121.223 -0.166 0.000 2.499 59 L HA 0.303 4.651 4.340 0.013 0.000 0.273 59 L C -0.623 176.223 176.870 -0.040 0.000 1.195 59 L CA 0.094 54.800 54.840 -0.223 0.000 0.882 59 L CB 0.408 42.243 42.059 -0.372 0.000 1.133 59 L HN 0.668 nan 8.230 nan 0.000 0.483 60 V N 2.207 122.157 119.914 0.061 0.000 3.159 60 V HA 0.581 4.708 4.120 0.013 0.000 0.308 60 V C -0.949 175.298 176.094 0.256 0.000 1.190 60 V CA -1.177 61.230 62.300 0.179 0.000 1.037 60 V CB 2.082 34.042 31.823 0.228 0.000 1.060 60 V HN 0.779 nan 8.190 nan 0.000 0.437 61 K N 1.192 121.730 120.400 0.229 0.000 2.358 61 K HA 0.410 4.737 4.320 0.013 0.000 0.260 61 K C -0.639 176.123 176.600 0.271 0.000 0.956 61 K CA -0.621 55.722 56.287 0.094 0.000 0.834 61 K CB 1.043 33.475 32.500 -0.113 0.000 1.102 61 K HN 1.085 nan 8.250 nan 0.000 0.431 62 H N 6.744 125.952 119.070 0.231 0.000 3.015 62 H HA 0.022 4.585 4.556 0.011 0.000 0.268 62 H C 1.016 176.281 175.328 -0.106 0.000 1.113 62 H CA -0.510 55.552 56.048 0.023 0.000 1.479 62 H CB 0.784 30.723 29.762 0.295 0.000 1.493 62 H HN 0.631 nan 8.280 nan 0.000 0.486 63 M N 3.651 123.073 119.600 -0.298 0.000 2.149 63 M HA -0.214 4.274 4.480 0.013 0.000 0.261 63 M C 2.135 178.232 176.300 -0.338 0.000 1.064 63 M CA 1.499 56.642 55.300 -0.262 0.000 1.102 63 M CB -0.906 31.564 32.600 -0.217 0.000 1.369 63 M HN 0.746 nan 8.290 nan 0.000 0.408 64 E N 0.253 120.093 120.200 -0.601 0.000 2.051 64 E HA -0.175 4.182 4.350 0.013 0.000 0.192 64 E C 1.643 178.071 176.600 -0.288 0.000 0.991 64 E CA 2.252 58.376 56.400 -0.459 0.000 0.799 64 E CB 0.005 29.381 29.700 -0.539 0.000 0.748 64 E HN 0.554 nan 8.360 nan 0.000 0.449 65 T N -3.636 110.752 114.554 -0.277 0.000 3.065 65 T HA 0.282 4.640 4.350 0.013 0.000 0.252 65 T C 1.596 176.290 174.700 -0.009 0.000 1.099 65 T CA 0.427 62.513 62.100 -0.023 0.000 1.063 65 T CB 0.329 69.316 68.868 0.198 0.000 0.948 65 T HN 0.438 nan 8.240 nan 0.000 0.506 66 G N 2.110 110.874 108.800 -0.060 0.000 2.175 66 G HA2 -0.284 3.684 3.960 0.013 0.000 0.265 66 G HA3 -0.284 3.684 3.960 0.013 0.000 0.265 66 G C -0.022 174.829 174.900 -0.083 0.000 0.979 66 G CA 0.077 45.136 45.100 -0.068 0.000 0.663 66 G HN 0.613 nan 8.290 nan 0.000 0.533 67 N N 0.963 119.670 118.700 0.012 0.000 2.508 67 N HA 0.287 5.035 4.740 0.013 0.000 0.264 67 N C 0.234 175.602 175.510 -0.236 0.000 1.216 67 N CA 0.079 53.074 53.050 -0.091 0.000 0.943 67 N CB 0.294 38.714 38.487 -0.111 0.000 1.113 67 N HN 0.377 nan 8.380 nan 0.000 0.447 68 H N 1.282 120.264 119.070 -0.147 0.000 2.511 68 H HA 0.314 4.877 4.556 0.013 0.000 0.346 68 H C -0.476 174.655 175.328 -0.328 0.000 1.128 68 H CA 0.312 56.304 56.048 -0.094 0.000 1.342 68 H CB 0.770 30.539 29.762 0.012 0.000 1.470 68 H HN 0.476 nan 8.280 nan 0.000 0.546 69 Y N -0.963 119.524 120.300 0.312 0.000 2.644 69 Y HA 0.455 5.012 4.550 0.012 0.000 0.338 69 Y C -0.331 175.657 175.900 0.147 0.000 1.119 69 Y CA -1.119 57.141 58.100 0.267 0.000 1.060 69 Y CB 1.383 39.996 38.460 0.254 0.000 1.294 69 Y HN 0.683 nan 8.280 nan 0.000 0.472 70 A N 2.149 125.181 122.820 0.354 0.000 2.271 70 A HA 0.681 5.009 4.320 0.013 0.000 0.317 70 A C -0.895 176.761 177.584 0.120 0.000 1.245 70 A CA -0.579 51.569 52.037 0.187 0.000 0.857 70 A CB 0.376 19.518 19.000 0.237 0.000 1.175 70 A HN 0.748 nan 8.150 nan 0.000 0.512 71 M N 3.620 123.241 119.600 0.035 0.000 2.114 71 M HA 0.358 4.845 4.480 0.013 0.000 0.332 71 M C -0.421 175.866 176.300 -0.022 0.000 1.014 71 M CA -0.462 54.824 55.300 -0.023 0.000 0.956 71 M CB 0.840 33.386 32.600 -0.090 0.000 1.551 71 M HN 0.694 nan 8.290 nan 0.000 0.427 72 K N 5.540 125.928 120.400 -0.020 0.000 2.258 72 K HA 0.474 4.802 4.320 0.013 0.000 0.284 72 K C -1.563 174.968 176.600 -0.115 0.000 1.051 72 K CA -0.231 56.031 56.287 -0.042 0.000 0.923 72 K CB 0.584 33.085 32.500 0.001 0.000 1.046 72 K HN 0.714 nan 8.250 nan 0.000 0.474 73 I N 6.113 126.587 120.570 -0.160 0.000 2.389 73 I HA 0.287 4.465 4.170 0.013 0.000 0.288 73 I C -0.751 175.190 176.117 -0.292 0.000 0.999 73 I CA -0.562 60.539 61.300 -0.332 0.000 1.129 73 I CB 1.378 39.230 38.000 -0.246 0.000 1.288 73 I HN 0.408 nan 8.210 nan 0.000 0.444 74 L N 4.877 125.861 121.223 -0.398 0.000 2.346 74 L HA 0.485 4.833 4.340 0.013 0.000 0.276 74 L C -0.438 176.209 176.870 -0.372 0.000 1.006 74 L CA -0.779 53.898 54.840 -0.272 0.000 0.817 74 L CB 1.801 43.709 42.059 -0.252 0.000 1.272 74 L HN 0.516 nan 8.230 nan 0.000 0.421 75 D N 2.712 122.977 120.400 -0.226 0.000 2.339 75 D HA 0.096 4.744 4.640 0.013 0.000 0.241 75 D C 0.758 176.872 176.300 -0.310 0.000 1.183 75 D CA -0.081 53.780 54.000 -0.232 0.000 0.859 75 D CB 1.279 42.020 40.800 -0.098 0.000 1.067 75 D HN 0.438 nan 8.370 nan 0.000 0.484 76 K N 2.368 122.521 120.400 -0.412 0.000 2.063 76 K HA -0.199 4.128 4.320 0.013 0.000 0.208 76 K C 1.833 178.329 176.600 -0.173 0.000 1.048 76 K CA 1.303 57.293 56.287 -0.496 0.000 0.928 76 K CB 0.195 32.392 32.500 -0.505 0.000 0.713 76 K HN 0.562 nan 8.250 nan 0.000 0.442 77 Q N 0.562 120.295 119.800 -0.112 0.000 2.084 77 Q HA -0.163 4.185 4.340 0.013 0.000 0.202 77 Q C 1.948 177.918 176.000 -0.050 0.000 0.978 77 Q CA 1.439 57.216 55.803 -0.043 0.000 0.844 77 Q CB -0.004 28.716 28.738 -0.029 0.000 0.898 77 Q HN 0.262 nan 8.270 nan 0.000 0.426 78 K N -0.076 120.280 120.400 -0.073 0.000 2.097 78 K HA -0.086 4.242 4.320 0.013 0.000 0.205 78 K C 2.098 178.600 176.600 -0.165 0.000 1.050 78 K CA 1.052 57.328 56.287 -0.018 0.000 0.938 78 K CB 0.001 32.560 32.500 0.099 0.000 0.718 78 K HN 0.005 nan 8.250 nan 0.000 0.442 79 V N 1.095 120.713 119.914 -0.495 0.000 2.287 79 V HA -0.238 3.890 4.120 0.013 0.000 0.248 79 V C 2.246 178.176 176.094 -0.273 0.000 1.053 79 V CA 1.563 63.365 62.300 -0.829 0.000 1.027 79 V CB -0.364 31.073 31.823 -0.644 0.000 0.646 79 V HN 0.086 nan 8.190 nan 0.000 0.447 80 V N -0.428 119.440 119.914 -0.076 0.000 2.407 80 V HA -0.295 3.832 4.120 0.013 0.000 0.248 80 V C 2.434 178.516 176.094 -0.020 0.000 1.055 80 V CA 2.187 64.473 62.300 -0.025 0.000 1.049 80 V CB -0.667 31.164 31.823 0.014 0.000 0.662 80 V HN 0.518 nan 8.190 nan 0.000 0.455 81 K N -0.352 120.043 120.400 -0.009 0.000 2.097 81 K HA -0.065 4.262 4.320 0.013 0.000 0.206 81 K C 1.662 178.295 176.600 0.056 0.000 1.049 81 K CA 1.251 57.554 56.287 0.026 0.000 0.933 81 K CB -0.075 32.449 32.500 0.041 0.000 0.717 81 K HN 0.397 nan 8.250 nan 0.000 0.442 82 L N 0.583 121.855 121.223 0.083 0.000 2.653 82 L HA 0.118 4.466 4.340 0.013 0.000 0.231 82 L C -0.275 176.677 176.870 0.137 0.000 1.153 82 L CA -0.017 54.916 54.840 0.157 0.000 0.933 82 L CB 0.045 42.298 42.059 0.324 0.000 1.175 82 L HN 0.102 nan 8.230 nan 0.000 0.473 83 K N 0.778 121.214 120.400 0.061 0.000 3.148 83 K HA -0.203 4.124 4.320 0.013 0.000 0.267 83 K C 0.276 176.914 176.600 0.064 0.000 0.996 83 K CA 0.156 56.465 56.287 0.036 0.000 0.737 83 K CB -0.851 31.674 32.500 0.043 0.000 1.308 83 K HN 0.266 nan 8.250 nan 0.000 0.470 84 Q N -0.451 119.377 119.800 0.046 0.000 2.175 84 Q HA 0.233 4.581 4.340 0.013 0.000 0.225 84 Q C 1.348 177.364 176.000 0.026 0.000 0.837 84 Q CA 0.026 55.897 55.803 0.113 0.000 1.032 84 Q CB 0.330 29.200 28.738 0.220 0.000 1.137 84 Q HN 0.505 nan 8.270 nan 0.000 0.483 85 I N 0.135 120.674 120.570 -0.051 0.000 2.142 85 I HA -0.290 3.888 4.170 0.013 0.000 0.240 85 I C 2.277 178.361 176.117 -0.055 0.000 1.078 85 I CA 1.320 62.561 61.300 -0.099 0.000 1.343 85 I CB 0.022 37.832 38.000 -0.317 0.000 1.046 85 I HN 0.158 nan 8.210 nan 0.000 0.405 86 E N 0.647 120.780 120.200 -0.111 0.000 2.077 86 E HA -0.240 4.118 4.350 0.013 0.000 0.193 86 E C 2.069 178.669 176.600 -0.001 0.000 0.989 86 E CA 1.754 58.099 56.400 -0.093 0.000 0.800 86 E CB -0.208 29.395 29.700 -0.162 0.000 0.746 86 E HN 0.545 nan 8.360 nan 0.000 0.452 87 H N -1.311 117.806 119.070 0.077 0.000 2.353 87 H HA -0.102 4.462 4.556 0.012 0.000 0.300 87 H C 2.204 177.573 175.328 0.069 0.000 1.090 87 H CA 1.844 57.930 56.048 0.064 0.000 1.327 87 H CB -0.130 29.641 29.762 0.016 0.000 1.383 87 H HN 0.354 nan 8.280 nan 0.000 0.508 88 T N -0.709 113.971 114.554 0.211 0.000 2.904 88 T HA -0.079 4.278 4.350 0.013 0.000 0.267 88 T C 2.015 176.887 174.700 0.287 0.000 1.059 88 T CA 0.724 62.957 62.100 0.223 0.000 1.137 88 T CB -0.398 68.579 68.868 0.182 0.000 0.879 88 T HN 0.228 nan 8.240 nan 0.000 0.467 89 L N 1.052 122.428 121.223 0.254 0.000 2.056 89 L HA -0.067 4.281 4.340 0.013 0.000 0.207 89 L C 2.895 179.862 176.870 0.162 0.000 1.078 89 L CA 1.228 56.200 54.840 0.221 0.000 0.749 89 L CB -0.811 41.320 42.059 0.120 0.000 0.901 89 L HN 0.252 nan 8.230 nan 0.000 0.433 90 N N 0.289 119.101 118.700 0.186 0.000 2.036 90 N HA -0.261 4.486 4.740 0.013 0.000 0.195 90 N C 1.731 177.389 175.510 0.246 0.000 1.037 90 N CA 1.649 54.843 53.050 0.239 0.000 0.855 90 N CB -0.306 38.350 38.487 0.280 0.000 1.033 90 N HN 0.411 nan 8.380 nan 0.000 0.423 91 E N 0.868 121.209 120.200 0.234 0.000 2.049 91 E HA -0.227 4.131 4.350 0.013 0.000 0.198 91 E C 1.902 178.610 176.600 0.181 0.000 1.007 91 E CA 1.309 57.858 56.400 0.248 0.000 0.809 91 E CB 0.026 29.860 29.700 0.224 0.000 0.749 91 E HN 0.132 nan 8.360 nan 0.000 0.450 92 K N 0.933 121.413 120.400 0.133 0.000 2.062 92 K HA -0.159 4.168 4.320 0.013 0.000 0.205 92 K C 2.318 178.877 176.600 -0.067 0.000 1.051 92 K CA 1.176 57.446 56.287 -0.028 0.000 0.941 92 K CB -0.245 32.087 32.500 -0.280 0.000 0.719 92 K HN 0.071 nan 8.250 nan 0.000 0.440 93 R N 0.490 120.979 120.500 -0.019 0.000 2.096 93 R HA -0.037 4.310 4.340 0.013 0.000 0.235 93 R C 2.364 178.746 176.300 0.136 0.000 1.127 93 R CA 1.237 57.315 56.100 -0.037 0.000 0.968 93 R CB -0.153 30.068 30.300 -0.132 0.000 0.861 93 R HN 0.195 nan 8.270 nan 0.000 0.440 94 I N 0.408 121.131 120.570 0.254 0.000 2.286 94 I HA -0.248 3.930 4.170 0.013 0.000 0.245 94 I C 2.383 178.583 176.117 0.139 0.000 1.104 94 I CA 0.757 62.262 61.300 0.342 0.000 1.397 94 I CB -0.162 38.051 38.000 0.355 0.000 1.072 94 I HN 0.252 nan 8.210 nan 0.000 0.417 95 L N 0.932 122.141 121.223 -0.024 0.000 2.083 95 L HA -0.247 4.100 4.340 0.013 0.000 0.209 95 L C 2.676 179.512 176.870 -0.058 0.000 1.083 95 L CA 1.725 56.459 54.840 -0.175 0.000 0.752 95 L CB -0.291 41.657 42.059 -0.185 0.000 0.899 95 L HN 0.410 nan 8.230 nan 0.000 0.433 96 Q N -0.524 119.256 119.800 -0.032 0.000 2.291 96 Q HA -0.085 4.263 4.340 0.013 0.000 0.205 96 Q C 1.677 177.685 176.000 0.013 0.000 0.970 96 Q CA 1.604 57.387 55.803 -0.033 0.000 0.876 96 Q CB -0.472 28.219 28.738 -0.079 0.000 0.935 96 Q HN 0.378 nan 8.270 nan 0.000 0.455 97 A N 0.797 123.658 122.820 0.069 0.000 2.095 97 A HA 0.321 4.649 4.320 0.013 0.000 0.212 97 A C 0.979 178.754 177.584 0.317 0.000 1.162 97 A CA 0.355 52.453 52.037 0.101 0.000 0.753 97 A CB -0.136 18.824 19.000 -0.066 0.000 0.840 97 A HN 0.345 nan 8.150 nan 0.000 0.468 98 V N -1.752 118.365 119.914 0.337 0.000 3.134 98 V HA 0.687 4.815 4.120 0.013 0.000 0.313 98 V C -0.494 175.785 176.094 0.308 0.000 1.069 98 V CA -0.650 61.915 62.300 0.442 0.000 1.048 98 V CB 1.318 33.381 31.823 0.400 0.000 1.119 98 V HN 0.400 nan 8.190 nan 0.000 0.461 99 N N 0.745 119.649 118.700 0.340 0.000 2.752 99 N HA 0.539 5.286 4.740 0.013 0.000 0.268 99 N C -1.788 173.774 175.510 0.087 0.000 1.190 99 N CA -0.307 52.857 53.050 0.189 0.000 0.897 99 N CB 1.314 39.939 38.487 0.231 0.000 1.515 99 N HN 0.852 nan 8.380 nan 0.000 0.567 100 F N 3.808 123.608 119.950 -0.249 0.000 2.678 100 F HA 0.523 5.057 4.527 0.011 0.000 0.308 100 F C -1.962 173.596 175.800 -0.403 0.000 1.118 100 F CA -1.727 56.014 58.000 -0.432 0.000 0.959 100 F CB 2.050 40.679 39.000 -0.618 0.000 1.305 100 F HN 0.286 nan 8.300 nan 0.000 0.443 101 P HA -0.049 nan 4.420 nan 0.000 0.225 101 P C 0.282 177.204 177.300 -0.629 0.000 1.148 101 P CA 1.421 63.886 63.100 -1.058 0.000 0.779 101 P CB 0.011 30.706 31.700 -1.675 0.000 0.780 102 F N -1.890 118.011 119.950 -0.081 0.000 2.698 102 F HA 0.307 4.844 4.527 0.015 0.000 0.304 102 F C 0.549 176.455 175.800 0.177 0.000 1.108 102 F CA -0.954 57.097 58.000 0.085 0.000 1.263 102 F CB -0.542 38.540 39.000 0.137 0.000 1.013 102 F HN -0.242 nan 8.300 nan 0.000 0.532 103 L N 0.563 121.960 121.223 0.290 0.000 2.313 103 L HA 0.446 4.793 4.340 0.013 0.000 0.283 103 L C 0.167 177.164 176.870 0.212 0.000 1.013 103 L CA -1.034 53.987 54.840 0.301 0.000 0.816 103 L CB 2.048 44.283 42.059 0.294 0.000 1.236 103 L HN -0.243 nan 8.230 nan 0.000 0.419 104 V N 3.257 123.321 119.914 0.250 0.000 2.644 104 V HA 0.067 4.194 4.120 0.013 0.000 0.305 104 V C 0.692 176.865 176.094 0.131 0.000 1.053 104 V CA 0.121 62.540 62.300 0.197 0.000 1.186 104 V CB 0.838 32.806 31.823 0.242 0.000 0.895 104 V HN 0.856 nan 8.190 nan 0.000 0.490 105 K N 6.868 127.330 120.400 0.103 0.000 2.276 105 K HA 0.523 4.851 4.320 0.013 0.000 0.285 105 K C -0.582 176.043 176.600 0.041 0.000 1.062 105 K CA -0.522 55.799 56.287 0.058 0.000 0.918 105 K CB 0.981 33.507 32.500 0.043 0.000 1.055 105 K HN 0.818 nan 8.250 nan 0.000 0.477 106 L N 2.344 123.567 121.223 -0.001 0.000 2.410 106 L HA 0.166 4.514 4.340 0.013 0.000 0.273 106 L C 1.055 177.843 176.870 -0.137 0.000 1.152 106 L CA 0.491 55.304 54.840 -0.044 0.000 0.855 106 L CB 0.991 43.022 42.059 -0.047 0.000 1.129 106 L HN 0.863 nan 8.230 nan 0.000 0.463 107 E N 3.961 124.002 120.200 -0.265 0.000 2.175 107 E HA 0.191 4.549 4.350 0.013 0.000 0.195 107 E C -0.600 175.430 176.600 -0.949 0.000 0.934 107 E CA 0.758 56.761 56.400 -0.661 0.000 0.870 107 E CB 0.346 29.491 29.700 -0.924 0.000 0.838 107 E HN 0.487 nan 8.360 nan 0.000 0.474 108 F N -0.295 119.609 119.950 -0.076 0.000 2.613 108 F HA 0.382 4.916 4.527 0.012 0.000 0.310 108 F C -0.085 175.755 175.800 0.067 0.000 1.085 108 F CA -1.132 56.889 58.000 0.034 0.000 0.945 108 F CB 1.848 40.925 39.000 0.127 0.000 1.298 108 F HN -0.279 nan 8.300 nan 0.000 0.455 109 S N 1.592 117.498 115.700 0.344 0.000 2.546 109 S HA 0.945 5.423 4.470 0.013 0.000 0.274 109 S C -1.350 173.509 174.600 0.433 0.000 1.121 109 S CA -0.577 57.747 58.200 0.206 0.000 0.887 109 S CB 2.138 65.309 63.200 -0.047 0.000 1.094 109 S HN 0.904 nan 8.310 nan 0.000 0.474 110 F N -0.932 119.215 119.950 0.328 0.000 2.817 110 F HA 0.823 5.358 4.527 0.012 0.000 0.317 110 F C -1.395 174.682 175.800 0.462 0.000 1.168 110 F CA -1.085 57.108 58.000 0.322 0.000 0.911 110 F CB 0.931 40.034 39.000 0.172 0.000 1.337 110 F HN 0.895 nan 8.300 nan 0.000 0.464 111 K N -0.167 120.540 120.400 0.512 0.000 2.509 111 K HA 0.770 5.097 4.320 0.013 0.000 0.266 111 K C -2.168 174.643 176.600 0.352 0.000 0.987 111 K CA -0.711 55.773 56.287 0.328 0.000 0.868 111 K CB 2.998 35.557 32.500 0.098 0.000 1.421 111 K HN 0.801 nan 8.250 nan 0.000 0.444 112 D N -0.556 120.015 120.400 0.284 0.000 2.837 112 D HA 0.160 4.807 4.640 0.013 0.000 0.294 112 D C 0.230 176.591 176.300 0.103 0.000 1.158 112 D CA -0.690 53.437 54.000 0.211 0.000 1.073 112 D CB 0.117 41.052 40.800 0.224 0.000 1.419 112 D HN 0.653 nan 8.370 nan 0.000 0.584 113 N N -0.964 117.788 118.700 0.085 0.000 2.137 113 N HA -0.134 4.614 4.740 0.013 0.000 0.190 113 N C 1.152 176.663 175.510 0.001 0.000 1.017 113 N CA 1.504 54.581 53.050 0.044 0.000 0.859 113 N CB -0.001 38.513 38.487 0.045 0.000 1.002 113 N HN 0.217 nan 8.380 nan 0.000 0.428 114 S N -0.640 115.053 115.700 -0.011 0.000 2.502 114 S HA 0.174 4.652 4.470 0.013 0.000 0.228 114 S C 0.150 174.636 174.600 -0.190 0.000 1.061 114 S CA -0.076 58.081 58.200 -0.072 0.000 0.935 114 S CB 0.360 63.536 63.200 -0.040 0.000 0.809 114 S HN 0.254 nan 8.310 nan 0.000 0.510 115 N N 0.723 119.287 118.700 -0.227 0.000 2.380 115 N HA 0.516 5.264 4.740 0.013 0.000 0.290 115 N C -1.337 173.779 175.510 -0.657 0.000 1.236 115 N CA -0.451 52.291 53.050 -0.514 0.000 0.780 115 N CB 1.360 39.420 38.487 -0.710 0.000 1.438 115 N HN 0.071 nan 8.380 nan 0.000 0.491 116 L N 1.222 121.903 121.223 -0.904 0.000 2.309 116 L HA 0.508 4.855 4.340 0.013 0.000 0.282 116 L C -1.048 175.270 176.870 -0.919 0.000 1.036 116 L CA -0.769 53.489 54.840 -0.970 0.000 0.806 116 L CB 0.520 41.786 42.059 -1.322 0.000 1.220 116 L HN 0.398 nan 8.230 nan 0.000 0.429 117 Y N 2.338 122.355 120.300 -0.470 0.000 2.391 117 Y HA 0.610 5.167 4.550 0.013 0.000 0.341 117 Y C -0.163 175.539 175.900 -0.330 0.000 0.965 117 Y CA -0.748 57.013 58.100 -0.565 0.000 1.067 117 Y CB 1.964 39.670 38.460 -1.256 0.000 1.199 117 Y HN 0.429 nan 8.280 nan 0.000 0.450 118 M N 3.945 123.512 119.600 -0.055 0.000 2.134 118 M HA 0.510 4.997 4.480 0.013 0.000 0.310 118 M C -1.398 174.882 176.300 -0.032 0.000 0.966 118 M CA -0.783 54.516 55.300 -0.002 0.000 0.922 118 M CB 1.730 34.374 32.600 0.074 0.000 1.537 118 M HN 0.332 nan 8.290 nan 0.000 0.424 119 V N 4.883 124.780 119.914 -0.027 0.000 2.350 119 V HA 0.498 4.626 4.120 0.013 0.000 0.276 119 V C -0.102 175.977 176.094 -0.025 0.000 1.028 119 V CA -0.262 62.012 62.300 -0.044 0.000 0.860 119 V CB 1.163 32.932 31.823 -0.090 0.000 0.990 119 V HN 0.907 nan 8.190 nan 0.000 0.453 120 M N 2.314 121.964 119.600 0.084 0.000 2.777 120 M HA 0.469 4.957 4.480 0.013 0.000 0.307 120 M C 0.178 176.685 176.300 0.344 0.000 1.228 120 M CA -0.652 54.739 55.300 0.153 0.000 0.871 120 M CB 1.946 34.653 32.600 0.178 0.000 1.721 120 M HN 0.667 nan 8.290 nan 0.000 0.487 121 E N 0.846 121.240 120.200 0.324 0.000 2.502 121 E HA -0.123 4.235 4.350 0.013 0.000 0.261 121 E C -1.567 175.255 176.600 0.370 0.000 0.974 121 E CA 0.193 56.809 56.400 0.360 0.000 0.936 121 E CB 0.544 30.378 29.700 0.223 0.000 0.926 121 E HN 0.421 nan 8.360 nan 0.000 0.459 122 Y N 4.531 124.961 120.300 0.216 0.000 2.336 122 Y HA 0.314 4.871 4.550 0.012 0.000 0.335 122 Y C -0.954 175.067 175.900 0.202 0.000 1.046 122 Y CA -0.840 57.374 58.100 0.190 0.000 1.198 122 Y CB 0.854 39.411 38.460 0.162 0.000 1.182 122 Y HN 0.208 nan 8.280 nan 0.000 0.502 123 V N 10.330 130.201 119.914 -0.071 0.000 2.275 123 V HA 0.239 4.367 4.120 0.013 0.000 0.272 123 V C -1.741 174.233 176.094 -0.201 0.000 1.028 123 V CA -1.237 61.019 62.300 -0.074 0.000 0.810 123 V CB 1.189 33.083 31.823 0.117 0.000 1.043 123 V HN 0.759 nan 8.190 nan 0.000 0.453 124 P HA 0.028 nan 4.420 nan 0.000 0.236 124 P C 1.349 178.719 177.300 0.117 0.000 1.177 124 P CA 0.637 63.561 63.100 -0.294 0.000 0.773 124 P CB 0.497 32.153 31.700 -0.073 0.000 0.878 125 G N -0.225 108.624 108.800 0.082 0.000 2.848 125 G HA2 0.304 4.271 3.960 0.013 0.000 0.208 125 G HA3 0.304 4.271 3.960 0.013 0.000 0.208 125 G C 0.816 175.716 174.900 0.000 0.000 1.152 125 G CA 0.421 45.604 45.100 0.137 0.000 0.789 125 G HN 0.610 nan 8.290 nan 0.000 0.531 126 G N -0.394 108.178 108.800 -0.380 0.000 2.795 126 G HA2 -0.152 3.816 3.960 0.013 0.000 0.664 126 G HA3 -0.152 3.816 3.960 0.013 0.000 0.664 126 G C -0.440 174.232 174.900 -0.380 0.000 1.381 126 G CA -0.521 44.066 45.100 -0.854 0.000 0.853 126 G HN 0.452 nan 8.290 nan 0.000 0.545 127 E N -0.108 119.910 120.200 -0.304 0.000 2.366 127 E HA 0.353 4.711 4.350 0.013 0.000 0.266 127 E C 1.700 178.204 176.600 -0.162 0.000 1.051 127 E CA -0.179 56.167 56.400 -0.089 0.000 0.884 127 E CB 1.046 30.785 29.700 0.066 0.000 1.006 127 E HN 0.559 nan 8.360 nan 0.000 0.417 128 M N 3.092 122.666 119.600 -0.044 0.000 2.149 128 M HA -0.179 4.309 4.480 0.013 0.000 0.261 128 M C 1.746 178.083 176.300 0.062 0.000 1.064 128 M CA 1.520 56.827 55.300 0.012 0.000 1.102 128 M CB -0.109 32.483 32.600 -0.014 0.000 1.369 128 M HN 0.735 nan 8.290 nan 0.000 0.408 129 F N 0.866 120.783 119.950 -0.056 0.000 2.063 129 F HA -0.332 4.202 4.527 0.013 0.000 0.298 129 F C 2.172 177.936 175.800 -0.060 0.000 1.105 129 F CA 2.509 60.483 58.000 -0.042 0.000 1.215 129 F CB -0.713 38.275 39.000 -0.019 0.000 0.972 129 F HN 0.186 nan 8.300 nan 0.000 0.483 130 S N -0.426 115.252 115.700 -0.036 0.000 2.359 130 S HA -0.251 4.227 4.470 0.013 0.000 0.224 130 S C 1.780 176.297 174.600 -0.138 0.000 1.035 130 S CA 1.480 59.594 58.200 -0.144 0.000 1.018 130 S CB -0.745 62.379 63.200 -0.126 0.000 0.876 130 S HN 0.533 nan 8.310 nan 0.000 0.448 131 H N 0.615 119.655 119.070 -0.051 0.000 2.389 131 H HA 0.066 4.629 4.556 0.012 0.000 0.299 131 H C 2.136 177.434 175.328 -0.049 0.000 1.081 131 H CA 0.988 57.004 56.048 -0.054 0.000 1.345 131 H CB -0.767 28.943 29.762 -0.087 0.000 1.393 131 H HN 0.241 nan 8.280 nan 0.000 0.520 132 L N 0.755 121.973 121.223 -0.009 0.000 2.072 132 L HA -0.057 4.290 4.340 0.013 0.000 0.205 132 L C 2.306 178.982 176.870 -0.322 0.000 1.079 132 L CA 1.412 56.048 54.840 -0.339 0.000 0.752 132 L CB -0.195 41.562 42.059 -0.504 0.000 0.906 132 L HN -0.067 nan 8.230 nan 0.000 0.436 133 R N -0.260 120.019 120.500 -0.369 0.000 2.075 133 R HA -0.124 4.224 4.340 0.013 0.000 0.232 133 R C 2.386 178.570 176.300 -0.193 0.000 1.126 133 R CA 1.510 57.406 56.100 -0.341 0.000 0.963 133 R CB -0.727 29.263 30.300 -0.517 0.000 0.858 133 R HN 0.437 nan 8.270 nan 0.000 0.435 134 R N 0.803 121.219 120.500 -0.140 0.000 2.070 134 R HA -0.039 4.309 4.340 0.013 0.000 0.233 134 R C 2.271 178.545 176.300 -0.043 0.000 1.137 134 R CA 1.419 57.483 56.100 -0.060 0.000 0.945 134 R CB -0.236 30.062 30.300 -0.002 0.000 0.845 134 R HN 0.139 nan 8.270 nan 0.000 0.430 135 I N -0.510 120.040 120.570 -0.034 0.000 2.546 135 I HA -0.046 4.131 4.170 0.013 0.000 0.255 135 I C 1.753 177.844 176.117 -0.043 0.000 1.163 135 I CA 1.091 62.385 61.300 -0.010 0.000 1.457 135 I CB -0.053 37.982 38.000 0.059 0.000 1.092 135 I HN 0.702 nan 8.210 nan 0.000 0.434 136 G N 1.632 110.372 108.800 -0.100 0.000 4.024 136 G HA2 -0.241 3.726 3.960 0.013 0.000 0.206 136 G HA3 -0.241 3.726 3.960 0.013 0.000 0.206 136 G C 0.391 175.185 174.900 -0.177 0.000 1.608 136 G CA 0.051 45.086 45.100 -0.108 0.000 1.221 136 G HN 0.466 nan 8.290 nan 0.000 0.623 137 R N -0.803 119.600 120.500 -0.162 0.000 2.764 137 R HA 0.743 5.091 4.340 0.013 0.000 0.270 137 R C -1.216 175.035 176.300 -0.081 0.000 1.014 137 R CA -1.024 54.938 56.100 -0.230 0.000 0.904 137 R CB 0.757 30.988 30.300 -0.115 0.000 1.236 137 R HN 0.259 nan 8.270 nan 0.000 0.466 138 F N 0.874 120.769 119.950 -0.092 0.000 2.399 138 F HA 0.414 4.949 4.527 0.013 0.000 0.328 138 F C 1.070 176.850 175.800 -0.033 0.000 1.084 138 F CA -1.266 56.651 58.000 -0.138 0.000 1.053 138 F CB 1.630 40.419 39.000 -0.352 0.000 1.209 138 F HN 0.740 nan 8.300 nan 0.000 0.502 139 S N 0.601 116.436 115.700 0.224 0.000 2.576 139 S HA 0.072 4.550 4.470 0.013 0.000 0.272 139 S C 0.963 175.640 174.600 0.128 0.000 1.352 139 S CA -0.456 57.826 58.200 0.137 0.000 1.021 139 S CB 0.576 63.827 63.200 0.085 0.000 0.887 139 S HN 0.694 nan 8.310 nan 0.000 0.542 140 E N 1.472 121.731 120.200 0.098 0.000 2.058 140 E HA -0.114 4.243 4.350 0.013 0.000 0.194 140 E C -0.750 175.840 176.600 -0.016 0.000 0.997 140 E CA 1.523 57.999 56.400 0.127 0.000 0.801 140 E CB -1.298 28.494 29.700 0.153 0.000 0.746 140 E HN 0.624 nan 8.360 nan 0.000 0.450 141 P HA -0.182 nan 4.420 nan 0.000 0.216 141 P C 1.085 178.309 177.300 -0.126 0.000 1.150 141 P CA 1.371 64.362 63.100 -0.182 0.000 0.837 141 P CB -0.099 31.499 31.700 -0.170 0.000 0.786 142 H N -0.496 118.450 119.070 -0.207 0.000 2.326 142 H HA -0.008 4.555 4.556 0.013 0.000 0.301 142 H C 1.895 177.050 175.328 -0.288 0.000 1.081 142 H CA 1.055 56.893 56.048 -0.350 0.000 1.334 142 H CB -0.108 29.441 29.762 -0.354 0.000 1.385 142 H HN -0.020 nan 8.280 nan 0.000 0.504 143 A N 1.509 124.377 122.820 0.079 0.000 1.940 143 A HA -0.215 4.113 4.320 0.013 0.000 0.219 143 A C 2.411 180.155 177.584 0.267 0.000 1.176 143 A CA 1.654 53.850 52.037 0.265 0.000 0.631 143 A CB -0.692 18.509 19.000 0.334 0.000 0.814 143 A HN 0.521 nan 8.150 nan 0.000 0.446 144 R N -1.676 118.854 120.500 0.050 0.000 2.075 144 R HA -0.140 4.208 4.340 0.013 0.000 0.232 144 R C 1.984 178.277 176.300 -0.010 0.000 1.126 144 R CA 1.727 57.691 56.100 -0.225 0.000 0.963 144 R CB -0.496 29.229 30.300 -0.959 0.000 0.858 144 R HN 0.466 nan 8.270 nan 0.000 0.435 145 F N 0.823 120.630 119.950 -0.239 0.000 2.126 145 F HA -0.251 4.283 4.527 0.013 0.000 0.299 145 F C 1.405 177.106 175.800 -0.165 0.000 1.096 145 F CA 1.534 59.356 58.000 -0.296 0.000 1.255 145 F CB -0.381 38.329 39.000 -0.483 0.000 0.997 145 F HN 0.018 nan 8.300 nan 0.000 0.479 146 Y N 0.191 120.440 120.300 -0.084 0.000 2.263 146 Y HA 0.085 4.642 4.550 0.012 0.000 0.292 146 Y C 2.618 178.474 175.900 -0.072 0.000 1.130 146 Y CA 0.549 58.544 58.100 -0.175 0.000 1.179 146 Y CB -1.593 36.884 38.460 0.029 0.000 0.998 146 Y HN 0.148 nan 8.280 nan 0.000 0.532 147 A N 0.208 123.206 122.820 0.295 0.000 1.933 147 A HA -0.104 4.224 4.320 0.013 0.000 0.218 147 A C 2.512 180.315 177.584 0.364 0.000 1.175 147 A CA 1.813 54.091 52.037 0.403 0.000 0.628 147 A CB -1.172 18.230 19.000 0.670 0.000 0.814 147 A HN 0.370 nan 8.150 nan 0.000 0.444 148 A N -0.466 122.524 122.820 0.283 0.000 1.883 148 A HA -0.273 4.055 4.320 0.013 0.000 0.217 148 A C 2.126 179.818 177.584 0.180 0.000 1.186 148 A CA 1.858 53.971 52.037 0.126 0.000 0.624 148 A CB -0.682 18.149 19.000 -0.282 0.000 0.822 148 A HN 0.665 nan 8.150 nan 0.000 0.444 149 Q N -0.699 119.039 119.800 -0.103 0.000 2.084 149 Q HA -0.143 4.205 4.340 0.013 0.000 0.202 149 Q C 2.031 178.043 176.000 0.020 0.000 0.978 149 Q CA 1.419 57.076 55.803 -0.243 0.000 0.844 149 Q CB -0.325 27.919 28.738 -0.824 0.000 0.898 149 Q HN 0.627 nan 8.270 nan 0.000 0.426 150 I N 0.216 120.754 120.570 -0.053 0.000 2.226 150 I HA -0.211 3.967 4.170 0.013 0.000 0.245 150 I C 2.328 178.327 176.117 -0.196 0.000 1.100 150 I CA 1.049 62.206 61.300 -0.238 0.000 1.374 150 I CB -1.236 36.575 38.000 -0.315 0.000 1.057 150 I HN 0.067 nan 8.210 nan 0.000 0.413 151 V N 1.152 121.146 119.914 0.133 0.000 2.282 151 V HA -0.275 3.853 4.120 0.013 0.000 0.249 151 V C 2.631 178.894 176.094 0.281 0.000 1.057 151 V CA 1.695 64.181 62.300 0.310 0.000 1.032 151 V CB -0.558 31.417 31.823 0.254 0.000 0.645 151 V HN 0.333 nan 8.190 nan 0.000 0.447 152 L N -0.654 120.777 121.223 0.347 0.000 2.093 152 L HA -0.133 4.215 4.340 0.013 0.000 0.208 152 L C 2.573 179.660 176.870 0.362 0.000 1.085 152 L CA 1.748 56.854 54.840 0.443 0.000 0.755 152 L CB -0.799 41.702 42.059 0.736 0.000 0.904 152 L HN 0.348 nan 8.230 nan 0.000 0.435 153 T N -0.548 114.212 114.554 0.344 0.000 2.812 153 T HA -0.094 4.264 4.350 0.013 0.000 0.264 153 T C 1.644 176.380 174.700 0.061 0.000 1.042 153 T CA 1.036 63.218 62.100 0.137 0.000 1.140 153 T CB -0.176 68.824 68.868 0.220 0.000 0.870 153 T HN 0.058 nan 8.240 nan 0.000 0.445 154 F N 1.646 121.501 119.950 -0.159 0.000 2.186 154 F HA 0.090 4.625 4.527 0.012 0.000 0.299 154 F C 2.437 177.955 175.800 -0.469 0.000 1.090 154 F CA 0.118 57.780 58.000 -0.563 0.000 1.307 154 F CB -1.024 37.369 39.000 -1.010 0.000 1.019 154 F HN 0.277 nan 8.300 nan 0.000 0.489 155 E N -0.469 119.810 120.200 0.132 0.000 2.070 155 E HA -0.318 4.040 4.350 0.013 0.000 0.197 155 E C 2.294 178.894 176.600 -0.000 0.000 1.004 155 E CA 1.648 58.125 56.400 0.129 0.000 0.805 155 E CB -0.512 29.266 29.700 0.130 0.000 0.744 155 E HN 0.416 nan 8.360 nan 0.000 0.451 156 Y N 1.170 121.325 120.300 -0.242 0.000 2.089 156 Y HA -0.234 4.322 4.550 0.011 0.000 0.282 156 Y C 2.076 177.812 175.900 -0.273 0.000 1.139 156 Y CA 1.974 59.854 58.100 -0.367 0.000 1.123 156 Y CB -0.560 37.329 38.460 -0.951 0.000 0.980 156 Y HN 0.028 nan 8.280 nan 0.000 0.493 157 L N -0.598 120.450 121.223 -0.291 0.000 2.013 157 L HA -0.320 4.027 4.340 0.013 0.000 0.212 157 L C 2.510 179.252 176.870 -0.213 0.000 1.073 157 L CA 1.757 56.426 54.840 -0.284 0.000 0.753 157 L CB -0.853 41.213 42.059 0.012 0.000 0.890 157 L HN 0.350 nan 8.230 nan 0.000 0.432 158 H N -0.780 118.167 119.070 -0.205 0.000 2.457 158 H HA -0.085 4.478 4.556 0.013 0.000 0.294 158 H C 2.575 177.782 175.328 -0.201 0.000 1.064 158 H CA 1.193 57.139 56.048 -0.169 0.000 1.330 158 H CB -0.415 29.323 29.762 -0.039 0.000 1.395 158 H HN 0.403 nan 8.280 nan 0.000 0.541 159 S N 0.080 115.703 115.700 -0.128 0.000 2.423 159 S HA -0.078 4.399 4.470 0.013 0.000 0.231 159 S C 1.585 175.988 174.600 -0.328 0.000 1.014 159 S CA 0.696 58.774 58.200 -0.204 0.000 0.965 159 S CB -0.204 62.869 63.200 -0.211 0.000 0.785 159 S HN 0.106 nan 8.310 nan 0.000 0.495 160 L N 1.916 122.836 121.223 -0.506 0.000 2.653 160 L HA 0.322 4.670 4.340 0.013 0.000 0.231 160 L C 0.153 176.711 176.870 -0.521 0.000 1.153 160 L CA 0.320 54.745 54.840 -0.691 0.000 0.933 160 L CB -1.123 40.166 42.059 -1.282 0.000 1.175 160 L HN 0.241 nan 8.230 nan 0.000 0.473 161 D N -0.386 119.817 120.400 -0.328 0.000 2.945 161 D HA -0.226 4.421 4.640 0.013 0.000 0.225 161 D C 0.114 176.272 176.300 -0.236 0.000 1.158 161 D CA 0.594 54.445 54.000 -0.248 0.000 0.805 161 D CB -1.282 39.384 40.800 -0.223 0.000 1.098 161 D HN 0.268 nan 8.370 nan 0.000 0.426 162 L N 0.759 121.845 121.223 -0.228 0.000 2.289 162 L HA 0.499 4.847 4.340 0.013 0.000 0.285 162 L C 0.853 177.717 176.870 -0.009 0.000 1.049 162 L CA -0.624 54.148 54.840 -0.112 0.000 0.804 162 L CB 1.261 43.253 42.059 -0.111 0.000 1.195 162 L HN -0.119 nan 8.230 nan 0.000 0.428 163 I N 2.103 122.670 120.570 -0.004 0.000 2.412 163 I HA 0.121 4.299 4.170 0.013 0.000 0.296 163 I C 0.201 176.382 176.117 0.107 0.000 0.987 163 I CA -0.495 60.799 61.300 -0.009 0.000 1.180 163 I CB 1.691 39.649 38.000 -0.069 0.000 1.340 163 I HN 0.565 nan 8.210 nan 0.000 0.455 164 Y N 5.796 126.058 120.300 -0.064 0.000 2.201 164 Y HA 0.048 4.606 4.550 0.013 0.000 0.292 164 Y C 1.476 177.389 175.900 0.022 0.000 1.119 164 Y CA 0.915 59.015 58.100 0.001 0.000 1.127 164 Y CB 0.174 38.628 38.460 -0.010 0.000 1.019 164 Y HN 0.543 nan 8.280 nan 0.000 0.514 165 R N -0.039 120.336 120.500 -0.209 0.000 3.989 165 R HA -0.230 4.118 4.340 0.013 0.000 0.377 165 R C -0.610 175.489 176.300 -0.334 0.000 1.158 165 R CA 1.099 57.071 56.100 -0.214 0.000 1.035 165 R CB -2.116 28.137 30.300 -0.079 0.000 1.557 165 R HN 0.413 nan 8.270 nan 0.000 0.551 166 D N 0.114 120.136 120.400 -0.629 0.000 2.914 166 D HA 0.134 4.781 4.640 0.013 0.000 0.349 166 D C -0.830 175.395 176.300 -0.124 0.000 1.540 166 D CA -0.438 53.328 54.000 -0.390 0.000 0.778 166 D CB 0.353 40.967 40.800 -0.310 0.000 1.213 166 D HN 0.055 nan 8.370 nan 0.000 0.451 167 L N 2.293 123.606 121.223 0.150 0.000 2.513 167 L HA 0.256 4.603 4.340 0.013 0.000 0.272 167 L C -0.028 176.656 176.870 -0.310 0.000 1.187 167 L CA 1.009 55.996 54.840 0.245 0.000 0.895 167 L CB -0.182 42.149 42.059 0.454 0.000 1.147 167 L HN 0.215 nan 8.230 nan 0.000 0.483 168 K N 2.788 123.025 120.400 -0.271 0.000 2.660 168 K HA 0.388 4.715 4.320 0.013 0.000 0.285 168 K C -2.835 173.709 176.600 -0.092 0.000 0.997 168 K CA -1.401 54.599 56.287 -0.478 0.000 0.861 168 K CB 0.601 32.758 32.500 -0.571 0.000 1.469 168 K HN 0.023 nan 8.250 nan 0.000 0.395 169 P HA -0.148 nan 4.420 nan 0.000 0.219 169 P C 0.302 177.677 177.300 0.124 0.000 1.146 169 P CA 1.308 64.474 63.100 0.110 0.000 0.808 169 P CB 0.148 31.962 31.700 0.189 0.000 0.779 170 E N -0.854 119.395 120.200 0.082 0.000 2.267 170 E HA -0.132 4.226 4.350 0.013 0.000 0.197 170 E C 1.038 177.647 176.600 0.016 0.000 0.998 170 E CA 0.917 57.308 56.400 -0.015 0.000 0.830 170 E CB -0.633 28.962 29.700 -0.175 0.000 0.751 170 E HN 0.280 nan 8.360 nan 0.000 0.491 171 N N -0.308 118.409 118.700 0.029 0.000 2.203 171 N HA 0.127 4.875 4.740 0.013 0.000 0.207 171 N C -0.692 174.855 175.510 0.062 0.000 1.130 171 N CA 0.129 53.216 53.050 0.061 0.000 0.861 171 N CB 0.681 39.225 38.487 0.096 0.000 1.005 171 N HN 0.099 nan 8.380 nan 0.000 0.507 172 L N 1.564 122.812 121.223 0.041 0.000 2.301 172 L HA 0.391 4.738 4.340 0.013 0.000 0.278 172 L C -0.477 176.404 176.870 0.019 0.000 1.022 172 L CA -0.447 54.399 54.840 0.011 0.000 0.854 172 L CB 1.385 43.416 42.059 -0.048 0.000 1.226 172 L HN -0.186 nan 8.230 nan 0.000 0.429 173 L N 4.045 125.308 121.223 0.067 0.000 2.379 173 L HA 0.483 4.831 4.340 0.013 0.000 0.269 173 L C 0.146 177.064 176.870 0.080 0.000 1.084 173 L CA -0.434 54.459 54.840 0.089 0.000 0.802 173 L CB 2.123 44.279 42.059 0.162 0.000 1.175 173 L HN 0.404 nan 8.230 nan 0.000 0.448 174 I N 1.838 122.464 120.570 0.093 0.000 2.354 174 I HA 0.194 4.371 4.170 0.013 0.000 0.292 174 I C 0.050 176.257 176.117 0.149 0.000 0.989 174 I CA -0.766 60.626 61.300 0.153 0.000 1.188 174 I CB 1.427 39.588 38.000 0.267 0.000 1.342 174 I HN 0.529 nan 8.210 nan 0.000 0.457 175 D N 4.670 125.163 120.400 0.155 0.000 2.478 175 D HA 0.148 4.796 4.640 0.013 0.000 0.269 175 D C 0.633 176.971 176.300 0.064 0.000 1.232 175 D CA -0.386 53.671 54.000 0.096 0.000 1.059 175 D CB 0.647 41.506 40.800 0.098 0.000 1.104 175 D HN 0.443 nan 8.370 nan 0.000 0.566 176 Q N -1.311 118.471 119.800 -0.031 0.000 2.226 176 Q HA -0.135 4.212 4.340 0.013 0.000 0.204 176 Q C 1.647 177.609 176.000 -0.063 0.000 0.975 176 Q CA 1.168 56.899 55.803 -0.121 0.000 0.866 176 Q CB -0.085 28.459 28.738 -0.324 0.000 0.915 176 Q HN 0.520 nan 8.270 nan 0.000 0.440 177 Q N -1.082 118.736 119.800 0.029 0.000 2.403 177 Q HA 0.067 4.415 4.340 0.013 0.000 0.203 177 Q C 0.737 176.867 176.000 0.215 0.000 0.932 177 Q CA 0.415 56.285 55.803 0.110 0.000 0.945 177 Q CB 0.684 29.520 28.738 0.162 0.000 1.045 177 Q HN 0.536 nan 8.270 nan 0.000 0.511 178 G N 0.261 109.171 108.800 0.184 0.000 2.159 178 G HA2 -0.296 3.672 3.960 0.013 0.000 0.256 178 G HA3 -0.296 3.672 3.960 0.013 0.000 0.256 178 G C -0.294 174.823 174.900 0.361 0.000 0.977 178 G CA 0.022 45.252 45.100 0.216 0.000 0.652 178 G HN 0.279 nan 8.290 nan 0.000 0.531 179 Y N -0.403 120.051 120.300 0.256 0.000 2.374 179 Y HA 0.689 5.247 4.550 0.015 0.000 0.322 179 Y C 1.391 177.358 175.900 0.112 0.000 1.275 179 Y CA -0.960 57.254 58.100 0.191 0.000 1.307 179 Y CB 0.683 39.224 38.460 0.135 0.000 1.282 179 Y HN 0.127 nan 8.280 nan 0.000 0.509 180 I N 2.037 122.675 120.570 0.114 0.000 2.581 180 I HA 0.142 4.320 4.170 0.013 0.000 0.288 180 I C -0.532 175.689 176.117 0.174 0.000 1.047 180 I CA -0.419 60.907 61.300 0.044 0.000 1.374 180 I CB 0.611 38.547 38.000 -0.107 0.000 1.423 180 I HN 0.335 nan 8.210 nan 0.000 0.549 181 Q N 5.346 125.238 119.800 0.153 0.000 2.320 181 Q HA 0.343 4.691 4.340 0.013 0.000 0.268 181 Q C -0.925 175.174 176.000 0.165 0.000 1.023 181 Q CA -0.692 55.230 55.803 0.197 0.000 0.744 181 Q CB 2.054 30.905 28.738 0.188 0.000 1.246 181 Q HN 0.351 nan 8.270 nan 0.000 0.462 182 V N 3.210 123.226 119.914 0.172 0.000 2.585 182 V HA 0.304 4.432 4.120 0.013 0.000 0.296 182 V C 0.856 177.086 176.094 0.227 0.000 1.035 182 V CA 0.326 62.679 62.300 0.089 0.000 1.084 182 V CB 0.537 32.331 31.823 -0.049 0.000 0.953 182 V HN 0.908 nan 8.190 nan 0.000 0.483 183 T N 0.253 114.894 114.554 0.146 0.000 2.831 183 T HA 0.571 4.928 4.350 0.013 0.000 0.287 183 T C -0.691 174.084 174.700 0.125 0.000 1.070 183 T CA -0.686 61.573 62.100 0.264 0.000 1.010 183 T CB 1.733 70.734 68.868 0.223 0.000 1.264 183 T HN 0.534 nan 8.240 nan 0.000 0.532 184 D N -0.077 120.469 120.400 0.242 0.000 3.187 184 D HA -0.129 4.519 4.640 0.013 0.000 0.244 184 D C -0.656 175.685 176.300 0.068 0.000 1.114 184 D CA 0.437 54.530 54.000 0.156 0.000 0.920 184 D CB -1.400 39.449 40.800 0.082 0.000 0.970 184 D HN 0.551 nan 8.370 nan 0.000 0.418 185 F N -0.180 119.899 119.950 0.215 0.000 2.663 185 F HA 0.270 4.806 4.527 0.015 0.000 0.299 185 F C 2.307 178.138 175.800 0.051 0.000 1.143 185 F CA 0.251 58.389 58.000 0.230 0.000 1.387 185 F CB 0.293 39.453 39.000 0.267 0.000 1.019 185 F HN 0.340 nan 8.300 nan 0.000 0.523 186 G N -0.071 108.721 108.800 -0.013 0.000 2.475 186 G HA2 -0.288 3.679 3.960 0.013 0.000 0.220 186 G HA3 -0.288 3.679 3.960 0.013 0.000 0.220 186 G C 1.175 175.681 174.900 -0.657 0.000 1.125 186 G CA 0.914 45.819 45.100 -0.326 0.000 0.755 186 G HN 0.358 nan 8.290 nan 0.000 0.565 187 F N 1.024 120.933 119.950 -0.067 0.000 2.678 187 F HA 0.596 5.131 4.527 0.013 0.000 0.305 187 F C 1.492 177.271 175.800 -0.035 0.000 1.090 187 F CA -0.996 56.912 58.000 -0.154 0.000 1.272 187 F CB 0.078 38.924 39.000 -0.257 0.000 1.060 187 F HN 0.164 nan 8.300 nan 0.000 0.576 188 A N 1.322 124.244 122.820 0.170 0.000 2.407 188 A HA 0.490 4.818 4.320 0.013 0.000 0.248 188 A C 0.179 177.924 177.584 0.268 0.000 1.082 188 A CA -0.007 52.190 52.037 0.267 0.000 0.785 188 A CB 0.342 19.652 19.000 0.517 0.000 1.020 188 A HN 0.302 nan 8.150 nan 0.000 0.489 189 K N 0.764 121.297 120.400 0.220 0.000 2.561 189 K HA 0.339 4.666 4.320 0.013 0.000 0.254 189 K C -0.920 175.741 176.600 0.101 0.000 0.942 189 K CA -0.529 55.876 56.287 0.196 0.000 0.818 189 K CB 1.532 34.139 32.500 0.179 0.000 1.306 189 K HN 0.763 nan 8.250 nan 0.000 0.435 190 R N 3.428 123.979 120.500 0.083 0.000 2.220 190 R HA 0.361 4.708 4.340 0.013 0.000 0.340 190 R C -1.377 174.894 176.300 -0.049 0.000 1.076 190 R CA -0.301 55.742 56.100 -0.095 0.000 0.920 190 R CB 0.648 30.704 30.300 -0.407 0.000 1.062 190 R HN 0.261 nan 8.270 nan 0.000 0.469 191 V N 5.207 125.068 119.914 -0.088 0.000 2.623 191 V HA 0.304 4.431 4.120 0.013 0.000 0.304 191 V C -0.618 175.407 176.094 -0.115 0.000 1.054 191 V CA -0.960 61.290 62.300 -0.083 0.000 0.882 191 V CB 2.001 33.755 31.823 -0.115 0.000 1.002 191 V HN 0.709 nan 8.190 nan 0.000 0.424 192 K N 3.121 123.468 120.400 -0.089 0.000 2.183 192 K HA 0.733 5.060 4.320 0.013 0.000 0.274 192 K C 0.751 177.297 176.600 -0.090 0.000 1.009 192 K CA 0.417 56.650 56.287 -0.090 0.000 0.888 192 K CB 1.683 34.144 32.500 -0.064 0.000 1.078 192 K HN 1.090 nan 8.250 nan 0.000 0.459 193 G N 2.650 111.385 108.800 -0.108 0.000 2.496 193 G HA2 -0.264 3.703 3.960 0.013 0.000 0.243 193 G HA3 -0.264 3.703 3.960 0.013 0.000 0.243 193 G C -0.769 174.003 174.900 -0.213 0.000 1.176 193 G CA -0.645 44.381 45.100 -0.124 0.000 0.940 193 G HN 0.567 nan 8.290 nan 0.000 0.573 194 R N -0.243 120.073 120.500 -0.306 0.000 2.778 194 R HA 0.731 5.079 4.340 0.013 0.000 0.277 194 R C -0.250 175.525 176.300 -0.875 0.000 0.977 194 R CA 0.029 55.770 56.100 -0.597 0.000 0.950 194 R CB 2.012 31.888 30.300 -0.707 0.000 1.165 194 R HN 0.707 nan 8.270 nan 0.000 0.474 195 T N 0.143 114.041 114.554 -1.093 0.000 2.864 195 T HA 0.584 4.941 4.350 0.013 0.000 0.289 195 T C -1.278 172.667 174.700 -1.258 0.000 1.082 195 T CA -0.581 60.943 62.100 -0.961 0.000 1.009 195 T CB 0.928 69.499 68.868 -0.494 0.000 1.234 195 T HN 0.407 nan 8.240 nan 0.000 0.526 199 C N 0.726 119.919 119.300 -0.178 0.000 3.288 199 C HA 1.046 5.514 4.460 0.013 0.000 0.318 199 C C 0.382 175.055 174.990 -0.529 0.000 1.356 199 C CA 0.139 58.891 59.018 -0.442 0.000 1.359 199 C CB 1.450 28.833 27.740 -0.594 0.000 1.688 199 C HN 1.890 nan 8.230 nan 0.000 0.467 200 G N 0.832 109.180 108.800 -0.753 0.000 2.298 200 G HA2 0.439 4.407 3.960 0.013 0.000 0.309 200 G HA3 0.439 4.407 3.960 0.013 0.000 0.309 200 G C -0.947 173.789 174.900 -0.273 0.000 1.279 200 G CA -0.038 44.780 45.100 -0.469 0.000 1.042 200 G HN 1.330 nan 8.290 nan 0.000 0.480 201 T N 2.364 116.871 114.554 -0.079 0.000 2.829 201 T HA 0.597 4.955 4.350 0.013 0.000 0.280 201 T C -1.506 173.292 174.700 0.163 0.000 0.999 201 T CA -0.711 61.412 62.100 0.039 0.000 0.983 201 T CB 2.367 71.270 68.868 0.057 0.000 0.968 201 T HN 0.262 nan 8.240 nan 0.000 0.446 202 P HA -0.148 nan 4.420 nan 0.000 0.216 202 P C 1.156 178.615 177.300 0.266 0.000 1.157 202 P CA 1.171 64.439 63.100 0.281 0.000 0.880 202 P CB 0.246 32.016 31.700 0.117 0.000 0.791 203 E N -2.437 117.924 120.200 0.268 0.000 2.267 203 E HA -0.170 4.187 4.350 0.013 0.000 0.197 203 E C 1.147 177.824 176.600 0.129 0.000 0.998 203 E CA 1.079 57.616 56.400 0.229 0.000 0.830 203 E CB -0.602 29.242 29.700 0.239 0.000 0.751 203 E HN 0.465 nan 8.360 nan 0.000 0.491 204 Y N -0.611 119.825 120.300 0.227 0.000 2.467 204 Y HA 0.247 4.805 4.550 0.013 0.000 0.250 204 Y C 0.192 176.230 175.900 0.229 0.000 1.155 204 Y CA -0.313 57.946 58.100 0.265 0.000 1.249 204 Y CB 0.465 39.040 38.460 0.191 0.000 1.146 204 Y HN -0.119 nan 8.280 nan 0.000 0.524 205 L N 0.994 122.322 121.223 0.175 0.000 2.410 205 L HA 0.344 4.692 4.340 0.013 0.000 0.273 205 L C 0.712 177.349 176.870 -0.389 0.000 1.152 205 L CA -0.681 54.095 54.840 -0.108 0.000 0.855 205 L CB 0.499 42.439 42.059 -0.197 0.000 1.129 205 L HN 0.082 nan 8.230 nan 0.000 0.463 206 A N 6.107 128.516 122.820 -0.686 0.000 2.386 206 A HA 0.338 4.666 4.320 0.013 0.000 0.248 206 A C -1.422 175.588 177.584 -0.957 0.000 1.082 206 A CA -1.147 50.089 52.037 -1.335 0.000 0.789 206 A CB 0.018 18.497 19.000 -0.868 0.000 1.025 206 A HN 0.613 nan 8.150 nan 0.000 0.490 207 P HA -0.214 nan 4.420 nan 0.000 0.215 207 P C 1.213 178.254 177.300 -0.432 0.000 1.153 207 P CA 1.684 64.411 63.100 -0.622 0.000 0.853 207 P CB -0.026 31.352 31.700 -0.536 0.000 0.788 208 E N 0.485 120.447 120.200 -0.397 0.000 2.204 208 E HA -0.162 4.196 4.350 0.013 0.000 0.195 208 E C 2.033 178.474 176.600 -0.265 0.000 0.990 208 E CA 1.111 57.360 56.400 -0.252 0.000 0.821 208 E CB -1.229 28.373 29.700 -0.164 0.000 0.750 208 E HN 0.295 nan 8.360 nan 0.000 0.477 209 I N 0.999 121.292 120.570 -0.462 0.000 2.202 209 I HA -0.216 3.962 4.170 0.013 0.000 0.242 209 I C 2.711 178.626 176.117 -0.336 0.000 1.091 209 I CA 0.959 61.954 61.300 -0.509 0.000 1.368 209 I CB -0.253 37.300 38.000 -0.746 0.000 1.058 209 I HN -0.003 nan 8.210 nan 0.000 0.410 210 I N 0.544 120.872 120.570 -0.405 0.000 2.286 210 I HA -0.269 3.909 4.170 0.013 0.000 0.248 210 I C 1.820 177.781 176.117 -0.261 0.000 1.115 210 I CA 1.460 62.511 61.300 -0.416 0.000 1.392 210 I CB -0.129 37.595 38.000 -0.461 0.000 1.065 210 I HN 0.205 nan 8.210 nan 0.000 0.418 211 L N 0.221 121.323 121.223 -0.200 0.000 2.629 211 L HA 0.131 4.478 4.340 0.013 0.000 0.230 211 L C 0.667 177.508 176.870 -0.048 0.000 1.151 211 L CA -0.116 54.654 54.840 -0.116 0.000 0.924 211 L CB -0.289 41.705 42.059 -0.109 0.000 1.137 211 L HN 0.139 nan 8.230 nan 0.000 0.457 212 S N -0.176 115.509 115.700 -0.024 0.000 3.559 212 S HA -0.233 4.244 4.470 0.013 0.000 0.369 212 S C 1.227 175.913 174.600 0.143 0.000 0.987 212 S CA 0.857 59.106 58.200 0.082 0.000 1.187 212 S CB -1.139 62.097 63.200 0.059 0.000 0.914 212 S HN 0.533 nan 8.310 nan 0.000 0.480 213 K N 0.729 121.195 120.400 0.109 0.000 2.284 213 K HA 0.348 4.676 4.320 0.013 0.000 0.198 213 K C 1.135 177.807 176.600 0.120 0.000 1.048 213 K CA 0.572 56.917 56.287 0.098 0.000 0.987 213 K CB 0.325 32.837 32.500 0.019 0.000 0.800 213 K HN 0.804 nan 8.250 nan 0.000 0.486 214 G N 0.827 109.625 108.800 -0.003 0.000 2.788 214 G HA2 -0.139 3.828 3.960 0.013 0.000 0.686 214 G HA3 -0.139 3.828 3.960 0.013 0.000 0.686 214 G C -1.127 173.615 174.900 -0.263 0.000 1.147 214 G CA -0.516 44.246 45.100 -0.563 0.000 0.755 214 G HN 0.249 nan 8.290 nan 0.000 0.634 215 Y N -0.318 119.686 120.300 -0.493 0.000 2.713 215 Y HA 0.812 5.370 4.550 0.013 0.000 0.335 215 Y C -0.378 175.338 175.900 -0.306 0.000 1.222 215 Y CA -0.868 57.044 58.100 -0.312 0.000 1.061 215 Y CB 0.757 39.066 38.460 -0.252 0.000 1.314 215 Y HN 1.229 nan 8.280 nan 0.000 0.453 216 N N -0.195 118.511 118.700 0.010 0.000 3.379 216 N HA 0.273 5.021 4.740 0.013 0.000 0.350 216 N C 0.149 175.630 175.510 -0.049 0.000 1.553 216 N CA -0.565 52.426 53.050 -0.097 0.000 0.712 216 N CB 0.212 38.625 38.487 -0.123 0.000 1.880 216 N HN 0.615 nan 8.380 nan 0.000 0.648 217 K N -0.993 119.296 120.400 -0.186 0.000 2.360 217 K HA 0.175 4.502 4.320 0.013 0.000 0.201 217 K C 1.465 177.944 176.600 -0.202 0.000 1.046 217 K CA 1.569 57.623 56.287 -0.388 0.000 0.945 217 K CB -1.208 30.779 32.500 -0.854 0.000 0.750 217 K HN 0.538 nan 8.250 nan 0.000 0.464 218 A N 1.475 124.316 122.820 0.035 0.000 2.076 218 A HA -0.101 4.226 4.320 0.013 0.000 0.220 218 A C 2.272 179.975 177.584 0.198 0.000 1.160 218 A CA 1.613 53.798 52.037 0.247 0.000 0.653 218 A CB -0.965 18.170 19.000 0.225 0.000 0.801 218 A HN 0.361 nan 8.150 nan 0.000 0.455 219 V N -2.385 117.557 119.914 0.045 0.000 2.626 219 V HA -0.185 3.943 4.120 0.013 0.000 0.252 219 V C 1.666 177.798 176.094 0.063 0.000 1.067 219 V CA 2.285 64.589 62.300 0.007 0.000 1.081 219 V CB -0.730 30.977 31.823 -0.193 0.000 0.686 219 V HN 0.365 nan 8.190 nan 0.000 0.468 220 D N 0.059 120.391 120.400 -0.114 0.000 2.144 220 D HA -0.115 4.533 4.640 0.013 0.000 0.200 220 D C 1.820 178.118 176.300 -0.004 0.000 0.978 220 D CA 1.786 55.596 54.000 -0.315 0.000 0.833 220 D CB -0.320 39.866 40.800 -1.023 0.000 0.961 220 D HN 0.730 nan 8.370 nan 0.000 0.470 221 W N 0.473 121.958 121.300 0.308 0.000 2.388 221 W HA -0.092 4.576 4.660 0.012 0.000 0.294 221 W C 2.392 179.124 176.519 0.356 0.000 1.212 221 W CA -0.221 57.344 57.345 0.368 0.000 1.271 221 W CB -0.455 29.190 29.460 0.309 0.000 1.126 221 W HN 0.061 nan 8.180 nan 0.000 0.535 222 W N 1.613 123.129 121.300 0.360 0.000 2.335 222 W HA -0.276 4.392 4.660 0.012 0.000 0.311 222 W C 2.091 178.769 176.519 0.265 0.000 1.213 222 W CA 2.706 60.202 57.345 0.251 0.000 1.274 222 W CB -1.014 28.530 29.460 0.140 0.000 1.148 222 W HN -0.078 nan 8.180 nan 0.000 0.498 223 A N 0.949 124.118 122.820 0.582 0.000 1.940 223 A HA -0.229 4.099 4.320 0.013 0.000 0.219 223 A C 2.011 179.900 177.584 0.508 0.000 1.176 223 A CA 1.874 54.255 52.037 0.573 0.000 0.631 223 A CB -1.208 18.122 19.000 0.549 0.000 0.814 223 A HN 0.364 nan 8.150 nan 0.000 0.446 224 L N 0.226 121.758 121.223 0.514 0.000 2.042 224 L HA -0.070 4.277 4.340 0.013 0.000 0.210 224 L C 2.369 179.423 176.870 0.306 0.000 1.076 224 L CA 2.368 57.483 54.840 0.460 0.000 0.749 224 L CB -1.087 41.328 42.059 0.594 0.000 0.893 224 L HN 0.299 nan 8.230 nan 0.000 0.432 225 G N -1.061 107.856 108.800 0.194 0.000 2.440 225 G HA2 -0.224 3.743 3.960 0.013 0.000 0.218 225 G HA3 -0.224 3.743 3.960 0.013 0.000 0.218 225 G C 1.527 176.422 174.900 -0.008 0.000 1.154 225 G CA 1.164 46.273 45.100 0.016 0.000 0.767 225 G HN 0.352 nan 8.290 nan 0.000 0.552 226 V N 0.664 120.540 119.914 -0.062 0.000 2.343 226 V HA -0.142 3.985 4.120 0.013 0.000 0.247 226 V C 2.680 178.813 176.094 0.065 0.000 1.051 226 V CA 1.701 63.912 62.300 -0.148 0.000 1.036 226 V CB -0.481 31.078 31.823 -0.440 0.000 0.654 226 V HN 0.361 nan 8.190 nan 0.000 0.451 227 L N -0.178 121.247 121.223 0.336 0.000 2.027 227 L HA -0.110 4.238 4.340 0.013 0.000 0.206 227 L C 2.200 179.228 176.870 0.263 0.000 1.074 227 L CA 1.842 56.942 54.840 0.433 0.000 0.745 227 L CB -0.394 41.926 42.059 0.435 0.000 0.898 227 L HN 0.201 nan 8.230 nan 0.000 0.433 228 I N -1.592 119.098 120.570 0.200 0.000 2.163 228 I HA -0.353 3.825 4.170 0.013 0.000 0.243 228 I C 2.405 178.530 176.117 0.013 0.000 1.085 228 I CA 1.727 63.077 61.300 0.084 0.000 1.347 228 I CB -0.598 37.373 38.000 -0.049 0.000 1.044 228 I HN 0.336 nan 8.210 nan 0.000 0.408 229 Y N 1.679 121.948 120.300 -0.051 0.000 2.081 229 Y HA -0.351 4.206 4.550 0.013 0.000 0.280 229 Y C 2.645 178.570 175.900 0.041 0.000 1.163 229 Y CA 2.305 60.429 58.100 0.041 0.000 1.135 229 Y CB -0.365 38.105 38.460 0.017 0.000 0.970 229 Y HN 0.190 nan 8.280 nan 0.000 0.498 230 E N -0.555 119.826 120.200 0.302 0.000 2.072 230 E HA -0.216 4.141 4.350 0.013 0.000 0.191 230 E C 2.192 178.793 176.600 0.002 0.000 0.985 230 E CA 1.398 57.903 56.400 0.175 0.000 0.801 230 E CB -0.196 29.625 29.700 0.202 0.000 0.750 230 E HN 0.550 nan 8.360 nan 0.000 0.452 231 M N 0.026 119.638 119.600 0.019 0.000 2.159 231 M HA -0.153 4.335 4.480 0.013 0.000 0.263 231 M C 2.352 178.588 176.300 -0.106 0.000 1.063 231 M CA 1.619 56.867 55.300 -0.088 0.000 1.110 231 M CB -0.083 32.637 32.600 0.200 0.000 1.374 231 M HN 0.198 nan 8.290 nan 0.000 0.411 232 A N -0.459 122.331 122.820 -0.051 0.000 1.984 232 A HA 0.268 4.596 4.320 0.013 0.000 0.214 232 A C 2.217 179.911 177.584 0.182 0.000 1.173 232 A CA 1.245 53.259 52.037 -0.038 0.000 0.673 232 A CB -0.437 18.296 19.000 -0.444 0.000 0.830 232 A HN 0.447 nan 8.150 nan 0.000 0.453 233 A N -2.130 120.719 122.820 0.049 0.000 1.997 233 A HA 0.426 4.753 4.320 0.013 0.000 0.212 233 A C 1.923 179.288 177.584 -0.365 0.000 1.178 233 A CA 1.360 53.260 52.037 -0.227 0.000 0.698 233 A CB -0.501 17.965 19.000 -0.890 0.000 0.842 233 A HN 1.757 nan 8.150 nan 0.000 0.458 234 G N -2.316 106.320 108.800 -0.273 0.000 2.175 234 G HA2 -0.251 3.717 3.960 0.013 0.000 0.244 234 G HA3 -0.251 3.717 3.960 0.013 0.000 0.244 234 G C 0.070 174.928 174.900 -0.071 0.000 0.982 234 G CA 0.668 45.652 45.100 -0.194 0.000 0.641 234 G HN 1.525 nan 8.290 nan 0.000 0.527 235 Y N -1.511 118.824 120.300 0.058 0.000 2.562 235 Y HA 0.831 5.389 4.550 0.013 0.000 0.345 235 Y C -2.844 173.199 175.900 0.239 0.000 1.045 235 Y CA -3.085 55.051 58.100 0.061 0.000 1.028 235 Y CB 0.859 39.303 38.460 -0.026 0.000 1.297 235 Y HN 0.075 nan 8.280 nan 0.000 0.463 236 P HA 0.223 nan 4.420 nan 0.000 0.276 236 P C -2.286 174.983 177.300 -0.050 0.000 1.252 236 P CA -1.899 61.300 63.100 0.163 0.000 0.802 236 P CB 1.385 33.145 31.700 0.101 0.000 1.035 237 P HA 0.007 nan 4.420 nan 0.000 0.226 237 P C -0.404 176.197 177.300 -1.166 0.000 1.153 237 P CA 1.290 63.491 63.100 -1.498 0.000 0.777 237 P CB 0.010 30.570 31.700 -1.901 0.000 0.794 238 F N 0.867 120.700 119.950 -0.195 0.000 2.745 238 F HA 0.410 4.944 4.527 0.012 0.000 0.343 238 F C -0.146 175.641 175.800 -0.021 0.000 1.196 238 F CA -1.315 56.588 58.000 -0.162 0.000 1.021 238 F CB 0.932 39.880 39.000 -0.087 0.000 1.297 238 F HN -0.230 nan 8.300 nan 0.000 0.486 239 F N 0.881 120.868 119.950 0.061 0.000 2.629 239 F HA 1.037 5.572 4.527 0.013 0.000 0.316 239 F C -0.738 175.066 175.800 0.006 0.000 1.081 239 F CA -1.694 56.328 58.000 0.037 0.000 0.954 239 F CB 1.625 40.642 39.000 0.028 0.000 1.337 239 F HN 0.683 nan 8.300 nan 0.000 0.474 240 A N 1.163 124.136 122.820 0.254 0.000 2.490 240 A HA 0.437 4.764 4.320 0.013 0.000 0.292 240 A C -0.688 176.961 177.584 0.107 0.000 1.047 240 A CA -0.503 51.603 52.037 0.116 0.000 0.632 240 A CB 0.360 19.355 19.000 -0.008 0.000 1.323 240 A HN 0.674 nan 8.150 nan 0.000 0.448 241 D N 0.256 120.689 120.400 0.055 0.000 2.234 241 D HA 0.049 4.697 4.640 0.013 0.000 0.205 241 D C 0.036 176.335 176.300 -0.002 0.000 0.962 241 D CA 1.375 55.395 54.000 0.034 0.000 0.855 241 D CB 0.285 41.098 40.800 0.022 0.000 0.951 241 D HN 0.385 nan 8.370 nan 0.000 0.500 242 Q N -0.321 119.457 119.800 -0.036 0.000 2.342 242 Q HA 0.261 4.609 4.340 0.013 0.000 0.267 242 Q C -1.825 174.073 176.000 -0.170 0.000 1.038 242 Q CA -1.995 53.760 55.803 -0.080 0.000 0.832 242 Q CB 1.815 30.507 28.738 -0.076 0.000 1.323 242 Q HN -0.132 nan 8.270 nan 0.000 0.448 243 P HA -0.187 nan 4.420 nan 0.000 0.216 243 P C 1.334 178.092 177.300 -0.903 0.000 1.154 243 P CA 0.980 63.750 63.100 -0.549 0.000 0.865 243 P CB 0.223 31.657 31.700 -0.443 0.000 0.789 244 I N -0.532 119.742 120.570 -0.494 0.000 2.394 244 I HA -0.216 3.962 4.170 0.013 0.000 0.251 244 I C 1.992 177.984 176.117 -0.208 0.000 1.136 244 I CA 1.624 62.740 61.300 -0.308 0.000 1.425 244 I CB -0.908 37.053 38.000 -0.065 0.000 1.079 244 I HN -0.059 nan 8.210 nan 0.000 0.425 245 Q N -0.028 119.664 119.800 -0.180 0.000 2.167 245 Q HA -0.108 4.240 4.340 0.013 0.000 0.202 245 Q C 2.298 178.233 176.000 -0.108 0.000 0.970 245 Q CA 1.737 57.475 55.803 -0.108 0.000 0.855 245 Q CB -0.119 28.571 28.738 -0.081 0.000 0.911 245 Q HN 0.544 nan 8.270 nan 0.000 0.438 246 I N -0.198 120.270 120.570 -0.171 0.000 2.179 246 I HA -0.290 3.887 4.170 0.013 0.000 0.242 246 I C 1.756 177.847 176.117 -0.044 0.000 1.088 246 I CA 1.087 62.328 61.300 -0.098 0.000 1.357 246 I CB -0.374 37.566 38.000 -0.099 0.000 1.051 246 I HN 0.188 nan 8.210 nan 0.000 0.409 247 Y N 1.363 121.608 120.300 -0.091 0.000 2.165 247 Y HA -0.236 4.322 4.550 0.013 0.000 0.286 247 Y C 2.544 178.348 175.900 -0.160 0.000 1.155 247 Y CA 0.939 58.954 58.100 -0.142 0.000 1.164 247 Y CB -1.199 37.195 38.460 -0.110 0.000 0.978 247 Y HN 0.283 nan 8.280 nan 0.000 0.513 248 E N 0.089 120.309 120.200 0.034 0.000 2.110 248 E HA -0.174 4.184 4.350 0.013 0.000 0.193 248 E C 2.064 178.628 176.600 -0.060 0.000 0.988 248 E CA 1.209 57.598 56.400 -0.019 0.000 0.804 248 E CB -0.122 29.567 29.700 -0.018 0.000 0.745 248 E HN 0.459 nan 8.360 nan 0.000 0.458 249 K N 0.431 120.789 120.400 -0.069 0.000 2.057 249 K HA -0.077 4.250 4.320 0.013 0.000 0.206 249 K C 2.138 178.592 176.600 -0.243 0.000 1.050 249 K CA 0.930 57.186 56.287 -0.051 0.000 0.935 249 K CB -0.080 32.457 32.500 0.063 0.000 0.715 249 K HN 0.086 nan 8.250 nan 0.000 0.439 250 I N 0.675 120.928 120.570 -0.529 0.000 2.208 250 I HA -0.289 3.889 4.170 0.013 0.000 0.245 250 I C 2.177 178.046 176.117 -0.413 0.000 1.097 250 I CA 1.152 61.922 61.300 -0.882 0.000 1.363 250 I CB -0.168 37.451 38.000 -0.635 0.000 1.051 250 I HN -0.055 nan 8.210 nan 0.000 0.413 251 V N -0.905 118.858 119.914 -0.253 0.000 2.407 251 V HA -0.137 3.991 4.120 0.013 0.000 0.245 251 V C 1.897 177.935 176.094 -0.094 0.000 1.041 251 V CA 1.867 64.064 62.300 -0.171 0.000 1.040 251 V CB 0.043 31.783 31.823 -0.138 0.000 0.671 251 V HN 0.314 nan 8.190 nan 0.000 0.455 252 S N -1.020 114.639 115.700 -0.069 0.000 2.603 252 S HA 0.395 4.873 4.470 0.013 0.000 0.232 252 S C 0.644 175.240 174.600 -0.007 0.000 1.016 252 S CA 0.300 58.481 58.200 -0.031 0.000 0.976 252 S CB 0.865 64.047 63.200 -0.031 0.000 0.921 252 S HN 0.602 nan 8.310 nan 0.000 0.516 253 G N 1.289 110.095 108.800 0.009 0.000 2.471 253 G HA2 0.622 4.590 3.960 0.013 0.000 0.332 253 G HA3 0.622 4.590 3.960 0.013 0.000 0.332 253 G C -0.986 173.986 174.900 0.119 0.000 1.176 253 G CA -0.501 44.633 45.100 0.057 0.000 0.949 253 G HN -0.035 nan 8.290 nan 0.000 0.488 254 K N 0.152 120.600 120.400 0.080 0.000 2.259 254 K HA 0.469 4.797 4.320 0.013 0.000 0.252 254 K C -0.360 176.210 176.600 -0.049 0.000 0.936 254 K CA -0.785 55.528 56.287 0.044 0.000 0.810 254 K CB 2.342 34.839 32.500 -0.005 0.000 1.143 254 K HN 0.235 nan 8.250 nan 0.000 0.427 255 V N 3.220 123.050 119.914 -0.140 0.000 2.614 255 V HA 0.267 4.394 4.120 0.013 0.000 0.291 255 V C 0.519 176.252 176.094 -0.603 0.000 1.049 255 V CA -0.259 61.769 62.300 -0.453 0.000 1.038 255 V CB 0.344 31.850 31.823 -0.530 0.000 0.980 255 V HN 0.548 nan 8.190 nan 0.000 0.481 256 R N 3.109 123.224 120.500 -0.641 0.000 2.750 256 R HA 0.673 5.021 4.340 0.013 0.000 0.281 256 R C -1.637 174.310 176.300 -0.589 0.000 0.972 256 R CA -0.572 55.187 56.100 -0.568 0.000 0.912 256 R CB 2.130 32.272 30.300 -0.263 0.000 1.187 256 R HN 0.521 nan 8.270 nan 0.000 0.464 257 F N 1.304 121.189 119.950 -0.109 0.000 2.508 257 F HA 0.431 4.966 4.527 0.013 0.000 0.325 257 F C -1.715 173.789 175.800 -0.494 0.000 1.090 257 F CA -2.764 55.013 58.000 -0.371 0.000 0.945 257 F CB 0.828 39.651 39.000 -0.295 0.000 1.156 257 F HN 0.249 nan 8.300 nan 0.000 0.463 258 P HA 0.001 nan 4.420 nan 0.000 0.266 258 P C 0.670 177.784 177.300 -0.310 0.000 1.193 258 P CA 0.186 63.001 63.100 -0.475 0.000 0.770 258 P CB 0.551 31.783 31.700 -0.779 0.000 0.836 259 S N 1.124 116.790 115.700 -0.056 0.000 2.474 259 S HA -0.211 4.267 4.470 0.013 0.000 0.235 259 S C 1.481 176.116 174.600 0.058 0.000 0.997 259 S CA 1.267 59.473 58.200 0.010 0.000 0.949 259 S CB -1.257 61.971 63.200 0.048 0.000 0.766 259 S HN 0.733 nan 8.310 nan 0.000 0.517 260 H N -1.242 117.849 119.070 0.034 0.000 2.548 260 H HA 0.367 4.931 4.556 0.013 0.000 0.268 260 H C -0.036 175.414 175.328 0.204 0.000 0.975 260 H CA -0.441 55.664 56.048 0.096 0.000 1.195 260 H CB -0.494 29.320 29.762 0.087 0.000 1.397 260 H HN 0.254 nan 8.280 nan 0.000 0.572 261 F N 3.383 123.021 119.950 -0.519 0.000 2.602 261 F HA 0.040 4.575 4.527 0.013 0.000 0.385 261 F C 1.055 176.723 175.800 -0.220 0.000 1.063 261 F CA -0.534 57.221 58.000 -0.408 0.000 1.233 261 F CB 0.099 38.805 39.000 -0.490 0.000 1.067 261 F HN 0.321 nan 8.300 nan 0.000 0.564 262 S N 1.405 117.079 115.700 -0.043 0.000 2.576 262 S HA 0.072 4.549 4.470 0.013 0.000 0.272 262 S C 1.303 175.859 174.600 -0.074 0.000 1.352 262 S CA -0.213 57.972 58.200 -0.024 0.000 1.021 262 S CB 0.846 64.062 63.200 0.027 0.000 0.887 262 S HN 0.683 nan 8.310 nan 0.000 0.542 263 S N 1.078 116.754 115.700 -0.039 0.000 2.383 263 S HA -0.192 4.285 4.470 0.013 0.000 0.229 263 S C 1.114 175.677 174.600 -0.062 0.000 1.030 263 S CA 1.388 59.554 58.200 -0.056 0.000 1.002 263 S CB -0.839 62.348 63.200 -0.020 0.000 0.829 263 S HN 0.789 nan 8.310 nan 0.000 0.467 264 D N 1.453 121.854 120.400 0.002 0.000 2.144 264 D HA -0.010 4.638 4.640 0.013 0.000 0.199 264 D C 1.897 178.183 176.300 -0.023 0.000 0.984 264 D CA 0.866 54.922 54.000 0.093 0.000 0.834 264 D CB -0.508 40.413 40.800 0.203 0.000 0.955 264 D HN 0.381 nan 8.370 nan 0.000 0.465 265 L N 1.391 122.432 121.223 -0.304 0.000 2.046 265 L HA -0.132 4.216 4.340 0.013 0.000 0.208 265 L C 1.852 178.288 176.870 -0.722 0.000 1.077 265 L CA 1.756 56.059 54.840 -0.895 0.000 0.747 265 L CB -0.356 41.072 42.059 -1.051 0.000 0.896 265 L HN -0.150 nan 8.230 nan 0.000 0.432 266 K N -0.491 119.546 120.400 -0.604 0.000 2.026 266 K HA -0.234 4.094 4.320 0.013 0.000 0.208 266 K C 1.902 178.201 176.600 -0.501 0.000 1.048 266 K CA 1.818 57.597 56.287 -0.847 0.000 0.929 266 K CB -0.391 31.661 32.500 -0.747 0.000 0.713 266 K HN 0.454 nan 8.250 nan 0.000 0.439 267 D N 1.110 121.362 120.400 -0.247 0.000 2.097 267 D HA -0.157 4.490 4.640 0.013 0.000 0.195 267 D C 1.884 178.059 176.300 -0.209 0.000 0.989 267 D CA 0.703 54.646 54.000 -0.095 0.000 0.827 267 D CB 0.042 40.906 40.800 0.107 0.000 0.966 267 D HN 0.030 nan 8.370 nan 0.000 0.456 268 L N 0.141 121.147 121.223 -0.361 0.000 2.012 268 L HA -0.168 4.180 4.340 0.013 0.000 0.210 268 L C 2.234 178.862 176.870 -0.403 0.000 1.073 268 L CA 1.268 55.724 54.840 -0.639 0.000 0.748 268 L CB -0.304 41.364 42.059 -0.652 0.000 0.891 268 L HN 0.271 nan 8.230 nan 0.000 0.431 269 L N -0.904 120.107 121.223 -0.355 0.000 2.156 269 L HA -0.165 4.183 4.340 0.013 0.000 0.208 269 L C 2.753 179.575 176.870 -0.081 0.000 1.095 269 L CA 0.751 55.483 54.840 -0.180 0.000 0.770 269 L CB -0.429 41.592 42.059 -0.064 0.000 0.914 269 L HN 0.221 nan 8.230 nan 0.000 0.439 270 R N 0.220 120.677 120.500 -0.072 0.000 2.096 270 R HA -0.140 4.208 4.340 0.013 0.000 0.235 270 R C 1.789 178.005 176.300 -0.141 0.000 1.127 270 R CA 1.666 57.757 56.100 -0.015 0.000 0.968 270 R CB -0.353 29.956 30.300 0.015 0.000 0.861 270 R HN 0.476 nan 8.270 nan 0.000 0.440 271 N N -0.076 118.429 118.700 -0.326 0.000 2.409 271 N HA -0.012 4.736 4.740 0.013 0.000 0.179 271 N C 1.474 176.809 175.510 -0.292 0.000 1.032 271 N CA 0.478 53.204 53.050 -0.541 0.000 0.898 271 N CB 0.214 37.843 38.487 -1.431 0.000 0.971 271 N HN 0.115 nan 8.380 nan 0.000 0.441 272 L N -0.097 121.027 121.223 -0.164 0.000 2.168 272 L HA 0.116 4.464 4.340 0.013 0.000 0.203 272 L C 0.572 177.382 176.870 -0.100 0.000 1.078 272 L CA 0.514 55.351 54.840 -0.006 0.000 0.780 272 L CB 0.013 42.089 42.059 0.029 0.000 0.939 272 L HN 0.122 nan 8.230 nan 0.000 0.451 273 L N 1.179 122.224 121.223 -0.297 0.000 2.934 273 L HA 0.140 4.487 4.340 0.013 0.000 0.233 273 L C -0.015 176.759 176.870 -0.160 0.000 1.358 273 L CA -0.218 54.188 54.840 -0.722 0.000 1.233 273 L CB -0.328 41.347 42.059 -0.640 0.000 1.594 273 L HN 0.146 nan 8.230 nan 0.000 0.439 274 Q N 0.075 119.971 119.800 0.161 0.000 2.372 274 Q HA 0.134 4.481 4.340 0.013 0.000 0.259 274 Q C 0.593 176.849 176.000 0.427 0.000 0.993 274 Q CA -0.022 55.931 55.803 0.250 0.000 0.854 274 Q CB 1.791 30.602 28.738 0.123 0.000 1.231 274 Q HN 0.134 nan 8.270 nan 0.000 0.462 275 V N 3.398 123.541 119.914 0.381 0.000 2.324 275 V HA -0.152 3.976 4.120 0.013 0.000 0.250 275 V C 0.386 176.544 176.094 0.106 0.000 1.060 275 V CA 2.240 64.655 62.300 0.191 0.000 1.042 275 V CB -0.148 31.733 31.823 0.097 0.000 0.650 275 V HN 0.934 nan 8.190 nan 0.000 0.450 276 D N -0.191 120.274 120.400 0.108 0.000 2.346 276 D HA 0.072 4.720 4.640 0.013 0.000 0.260 276 D C 1.108 177.465 176.300 0.095 0.000 1.252 276 D CA 0.269 54.316 54.000 0.079 0.000 0.895 276 D CB 1.126 41.968 40.800 0.069 0.000 1.097 276 D HN 0.360 nan 8.370 nan 0.000 0.489 277 L N 2.872 124.140 121.223 0.075 0.000 2.201 277 L HA -0.151 4.197 4.340 0.013 0.000 0.212 277 L C 2.496 179.417 176.870 0.084 0.000 1.105 277 L CA 1.280 56.171 54.840 0.085 0.000 0.775 277 L CB -0.461 41.630 42.059 0.055 0.000 0.913 277 L HN 0.497 nan 8.230 nan 0.000 0.440 278 T N -3.468 111.126 114.554 0.068 0.000 3.113 278 T HA -0.107 4.251 4.350 0.013 0.000 0.263 278 T C 1.544 176.296 174.700 0.086 0.000 1.143 278 T CA 0.860 62.999 62.100 0.065 0.000 1.090 278 T CB -0.010 68.887 68.868 0.049 0.000 0.922 278 T HN 0.297 nan 8.240 nan 0.000 0.521 279 K N -0.342 120.120 120.400 0.104 0.000 2.412 279 K HA 0.287 4.615 4.320 0.013 0.000 0.202 279 K C 0.828 177.529 176.600 0.168 0.000 1.102 279 K CA -0.423 55.939 56.287 0.125 0.000 1.027 279 K CB 0.671 33.225 32.500 0.091 0.000 0.931 279 K HN 0.160 nan 8.250 nan 0.000 0.557 280 R N 1.553 122.160 120.500 0.178 0.000 2.401 280 R HA 0.069 4.417 4.340 0.013 0.000 0.299 280 R C -0.717 175.763 176.300 0.299 0.000 1.064 280 R CA -0.376 55.855 56.100 0.217 0.000 1.000 280 R CB 0.219 30.669 30.300 0.251 0.000 0.973 280 R HN -0.196 nan 8.270 nan 0.000 0.438 281 F N 2.961 122.921 119.950 0.018 0.000 2.629 281 F HA 0.091 4.626 4.527 0.013 0.000 0.377 281 F C 1.774 177.437 175.800 -0.229 0.000 1.101 281 F CA 1.328 59.278 58.000 -0.083 0.000 1.301 281 F CB 0.619 39.570 39.000 -0.081 0.000 1.062 281 F HN 0.903 nan 8.300 nan 0.000 0.583 282 G N 2.790 111.381 108.800 -0.349 0.000 2.217 282 G HA2 -0.366 3.602 3.960 0.013 0.000 0.246 282 G HA3 -0.366 3.602 3.960 0.013 0.000 0.246 282 G C 0.884 175.654 174.900 -0.217 0.000 0.990 282 G CA 0.430 45.029 45.100 -0.835 0.000 0.627 282 G HN 0.642 nan 8.290 nan 0.000 0.522 283 N N -0.204 118.493 118.700 -0.005 0.000 2.177 283 N HA 0.389 5.137 4.740 0.013 0.000 0.218 283 N C 0.838 176.374 175.510 0.043 0.000 1.182 283 N CA -0.109 52.993 53.050 0.086 0.000 0.882 283 N CB 0.141 38.719 38.487 0.153 0.000 1.052 283 N HN 0.487 nan 8.380 nan 0.000 0.519 284 L N 0.771 121.993 121.223 -0.002 0.000 2.448 284 L HA 0.293 4.641 4.340 0.013 0.000 0.258 284 L C 1.822 178.671 176.870 -0.036 0.000 1.104 284 L CA -0.721 54.114 54.840 -0.009 0.000 0.800 284 L CB 0.644 42.690 42.059 -0.022 0.000 1.241 284 L HN 0.083 nan 8.230 nan 0.000 0.472 285 K N 0.085 120.467 120.400 -0.030 0.000 2.147 285 K HA -0.213 4.115 4.320 0.013 0.000 0.205 285 K C 1.136 177.701 176.600 -0.058 0.000 1.049 285 K CA 1.839 58.105 56.287 -0.034 0.000 0.936 285 K CB -0.426 32.060 32.500 -0.024 0.000 0.722 285 K HN 0.480 nan 8.250 nan 0.000 0.446 286 N N 1.239 119.886 118.700 -0.088 0.000 2.515 286 N HA -0.019 4.729 4.740 0.013 0.000 0.185 286 N C 0.880 176.295 175.510 -0.158 0.000 1.109 286 N CA 0.947 53.924 53.050 -0.121 0.000 0.903 286 N CB 0.107 38.505 38.487 -0.150 0.000 0.969 286 N HN 0.491 nan 8.380 nan 0.000 0.450 287 G N 0.123 108.832 108.800 -0.151 0.000 2.634 287 G HA2 -0.383 3.584 3.960 0.013 0.000 0.309 287 G HA3 -0.383 3.584 3.960 0.013 0.000 0.309 287 G C 1.009 175.730 174.900 -0.299 0.000 1.265 287 G CA 0.433 45.436 45.100 -0.162 0.000 0.998 287 G HN 0.409 nan 8.290 nan 0.000 0.551 288 V N 1.295 121.044 119.914 -0.274 0.000 2.568 288 V HA -0.162 3.966 4.120 0.013 0.000 0.253 288 V C 2.457 178.301 176.094 -0.416 0.000 1.072 288 V CA 3.195 65.252 62.300 -0.405 0.000 1.084 288 V CB -0.812 30.876 31.823 -0.225 0.000 0.676 288 V HN 0.637 nan 8.190 nan 0.000 0.469 289 N N -0.136 118.368 118.700 -0.327 0.000 2.396 289 N HA -0.118 4.630 4.740 0.013 0.000 0.180 289 N C 1.397 176.730 175.510 -0.294 0.000 1.028 289 N CA 1.102 53.972 53.050 -0.300 0.000 0.893 289 N CB -0.147 38.211 38.487 -0.215 0.000 0.967 289 N HN 0.483 nan 8.380 nan 0.000 0.440 290 D N 0.695 120.854 120.400 -0.402 0.000 2.158 290 D HA -0.137 4.510 4.640 0.013 0.000 0.197 290 D C 1.727 177.751 176.300 -0.461 0.000 0.995 290 D CA 0.970 54.595 54.000 -0.625 0.000 0.846 290 D CB -0.019 40.131 40.800 -1.083 0.000 0.941 290 D HN 0.375 nan 8.370 nan 0.000 0.456 291 I N 0.547 120.927 120.570 -0.316 0.000 2.339 291 I HA -0.148 4.030 4.170 0.013 0.000 0.245 291 I C 2.318 178.475 176.117 0.066 0.000 1.096 291 I CA 0.710 61.995 61.300 -0.024 0.000 1.408 291 I CB -0.025 37.892 38.000 -0.139 0.000 1.092 291 I HN -0.166 nan 8.210 nan 0.000 0.423 292 K N 0.718 120.976 120.400 -0.237 0.000 2.147 292 K HA -0.099 4.229 4.320 0.013 0.000 0.205 292 K C 1.017 177.741 176.600 0.207 0.000 1.049 292 K CA 1.073 57.186 56.287 -0.290 0.000 0.936 292 K CB -0.161 31.792 32.500 -0.912 0.000 0.722 292 K HN 0.285 nan 8.250 nan 0.000 0.446 293 N N 0.108 118.882 118.700 0.123 0.000 2.230 293 N HA -0.054 4.694 4.740 0.013 0.000 0.202 293 N C -0.096 175.560 175.510 0.244 0.000 1.119 293 N CA 0.106 53.260 53.050 0.173 0.000 0.851 293 N CB 0.086 38.603 38.487 0.049 0.000 0.990 293 N HN 0.240 nan 8.380 nan 0.000 0.497 294 H N 1.635 120.873 119.070 0.280 0.000 2.790 294 H HA 0.055 4.619 4.556 0.013 0.000 0.358 294 H C 0.707 176.229 175.328 0.323 0.000 1.103 294 H CA 0.675 56.921 56.048 0.329 0.000 1.426 294 H CB 1.202 31.237 29.762 0.454 0.000 1.424 294 H HN -0.064 nan 8.280 nan 0.000 0.599 295 K N 3.135 123.392 120.400 -0.239 0.000 2.160 295 K HA -0.221 4.106 4.320 0.013 0.000 0.206 295 K C 1.866 178.539 176.600 0.121 0.000 1.047 295 K CA 1.657 57.903 56.287 -0.070 0.000 0.930 295 K CB -0.110 32.292 32.500 -0.165 0.000 0.720 295 K HN 0.605 nan 8.250 nan 0.000 0.450 296 W N 0.453 121.830 121.300 0.128 0.000 2.350 296 W HA -0.139 4.529 4.660 0.013 0.000 0.289 296 W C 0.743 177.157 176.519 -0.174 0.000 1.215 296 W CA 1.224 58.554 57.345 -0.025 0.000 1.236 296 W CB -0.088 29.310 29.460 -0.103 0.000 1.130 296 W HN -0.054 nan 8.180 nan 0.000 0.541 297 F N 0.058 120.139 119.950 0.218 0.000 2.664 297 F HA 0.277 4.812 4.527 0.013 0.000 0.301 297 F C 1.976 177.761 175.800 -0.025 0.000 1.126 297 F CA 0.434 58.450 58.000 0.027 0.000 1.373 297 F CB -0.950 38.252 39.000 0.336 0.000 1.042 297 F HN -0.070 nan 8.300 nan 0.000 0.535 298 A N -0.241 122.626 122.820 0.079 0.000 2.067 298 A HA -0.158 4.169 4.320 0.013 0.000 0.219 298 A C 2.230 179.802 177.584 -0.019 0.000 1.158 298 A CA 2.010 54.078 52.037 0.052 0.000 0.661 298 A CB -1.014 17.995 19.000 0.017 0.000 0.801 298 A HN 0.366 nan 8.150 nan 0.000 0.452 299 T N -3.666 110.828 114.554 -0.100 0.000 3.107 299 T HA 0.125 4.482 4.350 0.013 0.000 0.249 299 T C 0.510 175.115 174.700 -0.159 0.000 1.096 299 T CA 0.613 62.635 62.100 -0.130 0.000 1.012 299 T CB -0.370 68.392 68.868 -0.177 0.000 0.977 299 T HN 0.151 nan 8.240 nan 0.000 0.527 300 T N 3.599 118.035 114.554 -0.197 0.000 2.728 300 T HA 0.258 4.616 4.350 0.013 0.000 0.296 300 T C -0.622 173.837 174.700 -0.402 0.000 0.940 300 T CA -0.500 61.365 62.100 -0.391 0.000 1.013 300 T CB 0.951 69.410 68.868 -0.681 0.000 0.912 300 T HN 0.223 nan 8.240 nan 0.000 0.484 301 D N 2.469 122.716 120.400 -0.255 0.000 2.380 301 D HA 0.122 4.770 4.640 0.013 0.000 0.230 301 D C 0.258 176.513 176.300 -0.074 0.000 1.154 301 D CA -0.712 53.227 54.000 -0.101 0.000 0.859 301 D CB 0.465 41.254 40.800 -0.018 0.000 1.045 301 D HN 0.581 nan 8.370 nan 0.000 0.495 302 W N 3.149 124.492 121.300 0.071 0.000 2.381 302 W HA -0.028 4.639 4.660 0.012 0.000 0.301 302 W C 2.155 178.754 176.519 0.132 0.000 1.205 302 W CA 0.106 57.502 57.345 0.084 0.000 1.285 302 W CB -0.167 29.319 29.460 0.044 0.000 1.133 302 W HN 0.450 nan 8.180 nan 0.000 0.521 303 I N 0.128 120.892 120.570 0.324 0.000 2.315 303 I HA -0.272 3.906 4.170 0.013 0.000 0.248 303 I C 2.548 178.804 176.117 0.233 0.000 1.117 303 I CA 1.358 62.818 61.300 0.266 0.000 1.404 303 I CB -0.858 37.252 38.000 0.183 0.000 1.071 303 I HN -0.041 nan 8.210 nan 0.000 0.419 304 A N 0.925 123.841 122.820 0.159 0.000 1.969 304 A HA -0.124 4.204 4.320 0.013 0.000 0.218 304 A C 2.280 179.961 177.584 0.162 0.000 1.169 304 A CA 1.142 53.251 52.037 0.119 0.000 0.635 304 A CB -0.504 18.541 19.000 0.075 0.000 0.810 304 A HN 0.289 nan 8.150 nan 0.000 0.445 305 I N -1.409 119.278 120.570 0.195 0.000 2.226 305 I HA -0.223 3.954 4.170 0.013 0.000 0.245 305 I C 2.415 178.770 176.117 0.396 0.000 1.100 305 I CA 1.626 63.096 61.300 0.282 0.000 1.374 305 I CB -1.363 36.729 38.000 0.153 0.000 1.057 305 I HN 0.579 nan 8.210 nan 0.000 0.413 306 Y N 2.341 122.775 120.300 0.223 0.000 2.128 306 Y HA -0.250 4.307 4.550 0.011 0.000 0.284 306 Y C 2.444 178.253 175.900 -0.151 0.000 1.154 306 Y CA 1.779 59.907 58.100 0.045 0.000 1.149 306 Y CB -0.435 38.031 38.460 0.010 0.000 0.976 306 Y HN 0.259 nan 8.280 nan 0.000 0.505 307 Q N 0.452 120.138 119.800 -0.191 0.000 2.444 307 Q HA 0.071 4.419 4.340 0.013 0.000 0.206 307 Q C -0.133 175.697 176.000 -0.284 0.000 0.948 307 Q CA 0.324 55.931 55.803 -0.327 0.000 0.946 307 Q CB 0.063 28.734 28.738 -0.112 0.000 1.027 307 Q HN 0.429 nan 8.270 nan 0.000 0.513 308 R N -0.199 120.164 120.500 -0.228 0.000 3.525 308 R HA -0.224 4.124 4.340 0.013 0.000 0.276 308 R C 0.153 176.399 176.300 -0.089 0.000 1.116 308 R CA 0.712 56.594 56.100 -0.364 0.000 0.745 308 R CB -1.611 28.237 30.300 -0.754 0.000 1.185 308 R HN 0.223 nan 8.270 nan 0.000 0.454 309 K N 0.040 120.467 120.400 0.045 0.000 2.367 309 K HA 0.133 4.461 4.320 0.013 0.000 0.194 309 K C 0.526 177.190 176.600 0.106 0.000 1.027 309 K CA 0.246 56.561 56.287 0.048 0.000 1.075 309 K CB 0.807 33.319 32.500 0.020 0.000 0.845 309 K HN -0.026 nan 8.250 nan 0.000 0.529 310 V N 2.635 122.686 119.914 0.228 0.000 2.583 310 V HA 0.040 4.167 4.120 0.013 0.000 0.287 310 V C 0.388 176.563 176.094 0.135 0.000 1.051 310 V CA -0.498 61.906 62.300 0.172 0.000 1.010 310 V CB 1.260 33.216 31.823 0.223 0.000 0.988 310 V HN 0.162 nan 8.190 nan 0.000 0.478 311 E N 2.977 123.147 120.200 -0.049 0.000 2.299 311 E HA 0.354 4.712 4.350 0.013 0.000 0.272 311 E C 0.200 176.541 176.600 -0.432 0.000 1.043 311 E CA -0.221 56.088 56.400 -0.152 0.000 0.895 311 E CB 1.123 30.725 29.700 -0.162 0.000 1.011 311 E HN 0.825 nan 8.360 nan 0.000 0.432 312 A N 5.798 128.313 122.820 -0.509 0.000 2.498 312 A HA 0.105 4.432 4.320 0.013 0.000 0.239 312 A C -1.137 175.970 177.584 -0.797 0.000 1.068 312 A CA -0.965 50.464 52.037 -1.014 0.000 0.766 312 A CB 0.052 18.730 19.000 -0.537 0.000 1.003 312 A HN 0.507 nan 8.150 nan 0.000 0.497 313 P HA 0.029 nan 4.420 nan 0.000 0.225 313 P C -0.159 176.808 177.300 -0.555 0.000 1.156 313 P CA 0.964 63.627 63.100 -0.727 0.000 0.787 313 P CB 0.098 31.261 31.700 -0.895 0.000 0.802 314 F N 0.584 120.123 119.950 -0.684 0.000 2.573 314 F HA 0.522 5.056 4.527 0.013 0.000 0.316 314 F C -1.347 174.302 175.800 -0.253 0.000 1.148 314 F CA -1.342 56.389 58.000 -0.448 0.000 0.940 314 F CB 1.310 40.019 39.000 -0.485 0.000 1.214 314 F HN -0.396 nan 8.300 nan 0.000 0.448 315 I N 8.301 128.314 120.570 -0.928 0.000 2.359 315 I HA 0.365 4.543 4.170 0.013 0.000 0.284 315 I C -2.040 173.510 176.117 -0.944 0.000 1.018 315 I CA -1.992 58.906 61.300 -0.670 0.000 1.173 315 I CB 1.149 38.929 38.000 -0.368 0.000 1.326 315 I HN 0.419 nan 8.210 nan 0.000 0.462 316 P HA -0.038 nan 4.420 nan 0.000 0.267 316 P C -0.710 176.501 177.300 -0.149 0.000 1.195 316 P CA -0.182 62.719 63.100 -0.332 0.000 0.773 316 P CB 0.385 32.148 31.700 0.105 0.000 0.837 317 K N 2.060 122.436 120.400 -0.041 0.000 2.412 317 K HA 0.238 4.565 4.320 0.013 0.000 0.281 317 K C -0.284 176.411 176.600 0.159 0.000 1.027 317 K CA 0.251 56.564 56.287 0.043 0.000 0.989 317 K CB -0.345 32.182 32.500 0.045 0.000 0.935 317 K HN 0.499 nan 8.250 nan 0.000 0.475 318 F N 2.016 121.962 119.950 -0.006 0.000 2.562 318 F HA 0.275 4.810 4.527 0.013 0.000 0.319 318 F C -0.597 175.216 175.800 0.022 0.000 1.154 318 F CA -0.871 57.141 58.000 0.020 0.000 0.931 318 F CB 1.422 40.425 39.000 0.004 0.000 1.198 318 F HN 0.221 nan 8.300 nan 0.000 0.444 319 K N 5.126 125.267 120.400 -0.431 0.000 2.606 319 K HA 0.593 4.921 4.320 0.013 0.000 0.196 319 K C -0.082 176.218 176.600 -0.500 0.000 1.048 319 K CA 0.176 56.280 56.287 -0.304 0.000 1.017 319 K CB 0.970 33.389 32.500 -0.134 0.000 1.413 319 K HN 1.004 nan 8.250 nan 0.000 0.568 320 G N 2.735 111.132 108.800 -0.672 0.000 2.819 320 G HA2 -0.189 3.778 3.960 0.013 0.000 0.682 320 G HA3 -0.189 3.778 3.960 0.013 0.000 0.682 320 G C -2.702 171.790 174.900 -0.681 0.000 1.481 320 G CA -1.085 43.760 45.100 -0.425 0.000 0.904 320 G HN 0.288 nan 8.290 nan 0.000 0.563 321 P HA 0.449 nan 4.420 nan 0.000 0.276 321 P C 1.111 178.219 177.300 -0.319 0.000 1.244 321 P CA 1.383 64.489 63.100 0.011 0.000 0.801 321 P CB 1.033 32.892 31.700 0.265 0.000 1.006 322 G N 1.117 109.561 108.800 -0.594 0.000 2.212 322 G HA2 -0.275 3.692 3.960 0.013 0.000 0.266 322 G HA3 -0.275 3.692 3.960 0.013 0.000 0.266 322 G C 0.125 174.901 174.900 -0.207 0.000 0.978 322 G CA 0.552 45.252 45.100 -0.666 0.000 0.632 322 G HN 0.746 nan 8.290 nan 0.000 0.537 323 D N 0.550 120.870 120.400 -0.132 0.000 2.424 323 D HA 0.477 5.125 4.640 0.013 0.000 0.244 323 D C 1.520 177.908 176.300 0.148 0.000 1.134 323 D CA 1.065 55.031 54.000 -0.057 0.000 0.881 323 D CB 0.625 41.303 40.800 -0.203 0.000 1.191 323 D HN 0.352 nan 8.370 nan 0.000 0.445 324 T N -0.832 113.828 114.554 0.176 0.000 3.231 324 T HA 0.080 4.438 4.350 0.013 0.000 0.292 324 T C 1.338 176.264 174.700 0.376 0.000 1.001 324 T CA 0.075 62.394 62.100 0.365 0.000 0.920 324 T CB -0.320 68.671 68.868 0.206 0.000 1.140 324 T HN 0.284 nan 8.240 nan 0.000 0.525 325 S N 1.566 117.405 115.700 0.231 0.000 2.595 325 S HA -0.028 4.449 4.470 0.013 0.000 0.235 325 S C 1.350 176.057 174.600 0.178 0.000 0.974 325 S CA 0.161 58.467 58.200 0.178 0.000 0.942 325 S CB -0.602 62.663 63.200 0.109 0.000 0.766 325 S HN 0.464 nan 8.310 nan 0.000 0.536 326 N N 0.488 119.303 118.700 0.190 0.000 2.322 326 N HA 0.285 5.033 4.740 0.013 0.000 0.194 326 N C -0.981 174.364 175.510 -0.274 0.000 1.126 326 N CA 0.230 53.286 53.050 0.010 0.000 0.845 326 N CB 0.003 38.481 38.487 -0.014 0.000 0.976 326 N HN 0.422 nan 8.380 nan 0.000 0.475 327 F N 0.520 120.572 119.950 0.170 0.000 2.522 327 F HA 0.308 4.843 4.527 0.012 0.000 0.324 327 F C 0.786 176.671 175.800 0.142 0.000 1.077 327 F CA -1.159 56.950 58.000 0.181 0.000 0.944 327 F CB 1.212 40.347 39.000 0.226 0.000 1.175 327 F HN -0.248 nan 8.300 nan 0.000 0.468 328 D N 1.101 121.688 120.400 0.312 0.000 2.361 328 D HA 0.072 4.720 4.640 0.013 0.000 0.239 328 D C -0.662 175.683 176.300 0.075 0.000 1.200 328 D CA 0.208 54.266 54.000 0.095 0.000 0.915 328 D CB 0.702 41.446 40.800 -0.092 0.000 1.170 328 D HN 0.385 nan 8.370 nan 0.000 0.444 329 D N 0.210 120.566 120.400 -0.073 0.000 2.210 329 D HA 0.284 4.932 4.640 0.013 0.000 0.249 329 D C -0.493 175.667 176.300 -0.234 0.000 1.062 329 D CA 0.052 54.036 54.000 -0.026 0.000 0.891 329 D CB 0.814 41.617 40.800 0.004 0.000 1.186 329 D HN 0.237 nan 8.370 nan 0.000 0.432 330 Y N 0.069 120.401 120.300 0.053 0.000 2.512 330 Y HA 0.149 4.706 4.550 0.013 0.000 0.348 330 Y C 0.671 176.588 175.900 0.028 0.000 0.990 330 Y CA -0.988 57.135 58.100 0.039 0.000 1.033 330 Y CB 1.436 39.915 38.460 0.032 0.000 1.259 330 Y HN 0.115 nan 8.280 nan 0.000 0.461 331 E N 2.750 123.055 120.200 0.174 0.000 2.493 331 E HA -0.005 4.352 4.350 0.013 0.000 0.255 331 E C -0.630 176.030 176.600 0.100 0.000 0.999 331 E CA -0.008 56.456 56.400 0.107 0.000 0.934 331 E CB 0.536 30.284 29.700 0.080 0.000 0.940 331 E HN 0.409 nan 8.360 nan 0.000 0.473 332 E N 3.171 123.416 120.200 0.075 0.000 2.354 332 E HA 0.083 4.441 4.350 0.013 0.000 0.269 332 E C 0.195 176.821 176.600 0.043 0.000 1.036 332 E CA 0.071 56.505 56.400 0.056 0.000 0.876 332 E CB 0.873 30.602 29.700 0.048 0.000 1.009 332 E HN 0.559 nan 8.360 nan 0.000 0.416 333 E N 1.010 121.230 120.200 0.033 0.000 2.383 333 E HA 0.329 4.687 4.350 0.013 0.000 0.275 333 E C -0.788 175.827 176.600 0.024 0.000 0.918 333 E CA -0.890 55.526 56.400 0.027 0.000 0.764 333 E CB 1.381 31.096 29.700 0.023 0.000 1.252 333 E HN 0.066 nan 8.360 nan 0.000 0.449 334 E N 1.746 121.961 120.200 0.025 0.000 2.373 334 E HA 0.147 4.505 4.350 0.013 0.000 0.267 334 E C 0.210 176.827 176.600 0.028 0.000 1.032 334 E CA -0.406 56.011 56.400 0.029 0.000 0.889 334 E CB 0.738 30.455 29.700 0.028 0.000 0.984 334 E HN 0.413 nan 8.360 nan 0.000 0.425 335 I N 2.667 123.261 120.570 0.039 0.000 2.452 335 I HA 0.093 4.271 4.170 0.013 0.000 0.287 335 I C 0.954 177.099 176.117 0.046 0.000 1.079 335 I CA 0.198 61.527 61.300 0.048 0.000 1.387 335 I CB -0.213 37.842 38.000 0.091 0.000 1.404 335 I HN 0.186 nan 8.210 nan 0.000 0.522 336 R N 5.077 125.596 120.500 0.031 0.000 2.407 336 R HA 0.730 5.078 4.340 0.013 0.000 0.303 336 R C -0.944 175.376 176.300 0.034 0.000 0.981 336 R CA -0.430 55.687 56.100 0.028 0.000 0.905 336 R CB 1.602 31.911 30.300 0.015 0.000 1.099 336 R HN 0.459 nan 8.270 nan 0.000 0.459 340 N N 3.687 122.400 118.700 0.022 0.000 2.400 340 N HA 0.276 5.024 4.740 0.013 0.000 0.288 340 N C -0.833 174.691 175.510 0.023 0.000 1.024 340 N CA -0.302 52.761 53.050 0.021 0.000 0.894 340 N CB 2.316 40.813 38.487 0.016 0.000 1.173 340 N HN 0.319 nan 8.380 nan 0.000 0.487 341 E N 1.860 122.077 120.200 0.028 0.000 2.415 341 E HA -0.026 4.332 4.350 0.013 0.000 0.263 341 E C -0.677 175.939 176.600 0.026 0.000 0.995 341 E CA 0.077 56.496 56.400 0.032 0.000 0.915 341 E CB 0.473 30.197 29.700 0.039 0.000 0.951 341 E HN 0.147 nan 8.360 nan 0.000 0.449 342 K N 2.977 123.391 120.400 0.022 0.000 2.221 342 K HA 0.252 4.579 4.320 0.013 0.000 0.258 342 K C -0.335 176.301 176.600 0.059 0.000 0.944 342 K CA -0.689 55.612 56.287 0.024 0.000 0.823 342 K CB 1.434 33.933 32.500 -0.001 0.000 1.113 342 K HN 0.754 nan 8.250 nan 0.000 0.431 343 C N 1.955 121.301 119.300 0.076 0.000 4.350 343 C HA -0.130 4.338 4.460 0.013 0.000 0.302 343 C C 1.856 176.953 174.990 0.179 0.000 1.390 343 C CA 0.713 59.814 59.018 0.138 0.000 2.016 343 C CB -2.309 25.598 27.740 0.278 0.000 1.271 343 C HN 1.067 nan 8.230 nan 0.000 0.760 344 G N 0.227 109.086 108.800 0.099 0.000 2.402 344 G HA2 -0.208 3.760 3.960 0.013 0.000 0.216 344 G HA3 -0.208 3.760 3.960 0.013 0.000 0.216 344 G C 1.359 176.305 174.900 0.076 0.000 1.162 344 G CA 1.232 46.391 45.100 0.099 0.000 0.777 344 G HN 0.667 nan 8.290 nan 0.000 0.539 345 K N 0.333 120.747 120.400 0.024 0.000 2.026 345 K HA -0.063 4.265 4.320 0.013 0.000 0.208 345 K C 2.437 178.988 176.600 -0.082 0.000 1.048 345 K CA 1.481 57.757 56.287 -0.019 0.000 0.929 345 K CB -0.108 32.373 32.500 -0.031 0.000 0.713 345 K HN 0.232 nan 8.250 nan 0.000 0.439 346 E N -0.663 119.442 120.200 -0.159 0.000 2.130 346 E HA -0.162 4.196 4.350 0.013 0.000 0.196 346 E C 0.683 176.911 176.600 -0.621 0.000 0.998 346 E CA 1.374 57.511 56.400 -0.438 0.000 0.806 346 E CB -0.009 29.325 29.700 -0.610 0.000 0.738 346 E HN 0.300 nan 8.360 nan 0.000 0.459 347 F N -0.914 119.023 119.950 -0.022 0.000 2.735 347 F HA 0.296 4.830 4.527 0.012 0.000 0.304 347 F C 1.771 177.607 175.800 0.060 0.000 1.119 347 F CA -0.273 57.730 58.000 0.005 0.000 1.280 347 F CB 0.245 39.202 39.000 -0.071 0.000 0.994 347 F HN -0.136 nan 8.300 nan 0.000 0.520 348 S N 1.176 116.948 115.700 0.119 0.000 2.372 348 S HA -0.287 4.190 4.470 0.013 0.000 0.227 348 S C 2.167 176.835 174.600 0.113 0.000 1.044 348 S CA 2.454 60.712 58.200 0.097 0.000 1.050 348 S CB -0.186 63.032 63.200 0.030 0.000 0.901 348 S HN 0.704 nan 8.310 nan 0.000 0.447 349 E N -0.973 119.284 120.200 0.096 0.000 2.435 349 E HA 0.051 4.409 4.350 0.013 0.000 0.195 349 E C 0.826 177.486 176.600 0.100 0.000 1.029 349 E CA -0.280 56.155 56.400 0.057 0.000 0.865 349 E CB -0.271 29.423 29.700 -0.010 0.000 0.833 349 E HN 0.533 nan 8.360 nan 0.000 0.510 350 F N 0.000 119.991 119.950 0.069 0.000 2.286 350 F HA 0.000 4.536 4.527 0.015 0.000 0.279 350 F CA 0.000 58.046 58.000 0.077 0.000 1.383 350 F CB 0.000 39.075 39.000 0.125 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574