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 2h1f_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRVLIVKTSS MGDVLHTLPA LTDAQQAIPG IKFDWVVEEG FAQIPSWHAA DATA SEQUENCE VERVIPVAIR RWRKXXXXXX XXXXRKAFRE ALQAKNYDAV IDAQGLVKSA DATA SEQUENCE ALVTRLAHGV KHGMDWQTAR EPLASLFYNR KHHIAKQQHA VERTRELFAK DATA SEQUENCE SLGYSKPQTQ GDYAIAQHFL TNXXXXXGEY AVFLHATTRD DKHWPEEHWR DATA SEQUENCE ELIGLLADSG IRIKLPWGAP HEEERAKRLA EGFAYVEVLP KMSLEGVARV DATA SEQUENCE LAGAKFVVSV DTGLSHLTAA LDRPNITVYG PTDPXXXXXX XXNQMVCRAP DATA SEQUENCE GNELSQLTAN AVKQFIEENA EKAAMI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.241 176.300 -0.099 0.000 1.140 1 M CA 0.000 55.262 55.300 -0.063 0.000 0.988 1 M CB 0.000 32.559 32.600 -0.069 0.000 1.302 2 R N 3.017 123.487 120.500 -0.051 0.000 2.437 2 R HA 0.856 5.197 4.340 0.001 0.000 0.310 2 R C -2.142 174.202 176.300 0.073 0.000 0.955 2 R CA -0.368 55.728 56.100 -0.007 0.000 0.851 2 R CB 2.079 32.411 30.300 0.053 0.000 1.161 2 R HN 0.491 nan 8.270 nan 0.000 0.446 3 V N 5.307 125.199 119.914 -0.036 0.000 2.680 3 V HA 0.482 4.602 4.120 0.001 0.000 0.309 3 V C -1.035 175.005 176.094 -0.091 0.000 1.052 3 V CA -1.008 61.269 62.300 -0.038 0.000 0.908 3 V CB 1.788 33.536 31.823 -0.124 0.000 1.001 3 V HN 0.648 nan 8.190 nan 0.000 0.431 4 L N 5.655 126.612 121.223 -0.444 0.000 2.282 4 L HA 0.647 4.988 4.340 0.001 0.000 0.288 4 L C -0.585 176.066 176.870 -0.366 0.000 1.033 4 L CA 0.239 54.668 54.840 -0.686 0.000 0.807 4 L CB 1.023 42.266 42.059 -1.359 0.000 1.209 4 L HN 0.526 nan 8.230 nan 0.000 0.423 5 I N 5.517 125.901 120.570 -0.310 0.000 2.377 5 I HA 0.372 4.543 4.170 0.001 0.000 0.293 5 I C -0.736 175.185 176.117 -0.326 0.000 0.987 5 I CA -0.885 60.150 61.300 -0.442 0.000 1.185 5 I CB 1.901 39.383 38.000 -0.862 0.000 1.341 5 I HN 0.258 nan 8.210 nan 0.000 0.455 6 V N 6.241 126.014 119.914 -0.234 0.000 2.284 6 V HA 0.358 4.479 4.120 0.001 0.000 0.274 6 V C -0.258 175.817 176.094 -0.032 0.000 1.023 6 V CA -0.452 61.809 62.300 -0.064 0.000 0.808 6 V CB 0.842 32.649 31.823 -0.027 0.000 1.035 6 V HN 0.578 nan 8.190 nan 0.000 0.445 7 K N 2.800 123.260 120.400 0.100 0.000 2.832 7 K HA 0.314 4.634 4.320 0.001 0.000 0.243 7 K C 0.692 177.507 176.600 0.358 0.000 1.117 7 K CA 0.397 56.803 56.287 0.200 0.000 1.068 7 K CB 1.253 33.875 32.500 0.203 0.000 1.286 7 K HN 0.625 nan 8.250 nan 0.000 0.553 8 T N -1.510 113.161 114.554 0.195 0.000 2.983 8 T HA 0.181 4.532 4.350 0.001 0.000 0.250 8 T C 0.653 175.457 174.700 0.173 0.000 1.037 8 T CA 0.302 62.498 62.100 0.160 0.000 1.142 8 T CB 0.092 68.994 68.868 0.056 0.000 0.876 8 T HN 0.208 nan 8.240 nan 0.000 0.455 9 S N 0.419 116.195 115.700 0.126 0.000 2.537 9 S HA 0.580 5.051 4.470 0.001 0.000 0.301 9 S C -0.713 173.902 174.600 0.026 0.000 1.092 9 S CA 0.081 58.370 58.200 0.148 0.000 1.048 9 S CB 0.826 64.084 63.200 0.097 0.000 1.053 9 S HN 0.986 nan 8.310 nan 0.000 0.501 10 S N 3.475 119.168 115.700 -0.011 0.000 2.834 10 S HA -0.151 4.320 4.470 0.001 0.000 0.854 10 S C 0.551 174.763 174.600 -0.648 0.000 0.853 10 S CA 0.538 58.591 58.200 -0.244 0.000 1.494 10 S CB -1.298 61.812 63.200 -0.149 0.000 1.072 10 S HN 0.929 nan 8.310 nan 0.000 0.310 11 M N 5.586 124.509 119.600 -1.129 0.000 2.108 11 M HA -0.046 4.434 4.480 0.001 0.000 0.261 11 M C 2.031 177.972 176.300 -0.598 0.000 1.066 11 M CA 2.712 57.310 55.300 -1.170 0.000 1.107 11 M CB -1.016 31.056 32.600 -0.879 0.000 1.356 11 M HN 0.912 nan 8.290 nan 0.000 0.406 12 G N 0.304 108.806 108.800 -0.497 0.000 2.459 12 G HA2 -0.268 3.692 3.960 0.001 0.000 0.217 12 G HA3 -0.268 3.692 3.960 0.001 0.000 0.217 12 G C 1.028 175.526 174.900 -0.669 0.000 1.183 12 G CA 1.298 45.952 45.100 -0.743 0.000 0.776 12 G HN 0.470 nan 8.290 nan 0.000 0.552 13 D N 0.107 120.283 120.400 -0.373 0.000 2.149 13 D HA -0.090 4.550 4.640 0.001 0.000 0.198 13 D C 2.725 178.978 176.300 -0.079 0.000 0.990 13 D CA 0.717 54.623 54.000 -0.156 0.000 0.839 13 D CB -0.337 40.407 40.800 -0.093 0.000 0.948 13 D HN 0.208 nan 8.370 nan 0.000 0.460 14 V N 1.034 120.865 119.914 -0.138 0.000 2.307 14 V HA -0.203 3.917 4.120 0.001 0.000 0.245 14 V C 2.667 178.773 176.094 0.020 0.000 1.045 14 V CA 1.079 63.378 62.300 -0.002 0.000 1.024 14 V CB -0.392 31.322 31.823 -0.183 0.000 0.651 14 V HN 0.163 nan 8.190 nan 0.000 0.449 15 L N -0.622 120.526 121.223 -0.126 0.000 2.012 15 L HA -0.229 4.111 4.340 0.001 0.000 0.210 15 L C 2.333 179.354 176.870 0.251 0.000 1.073 15 L CA 1.945 56.795 54.840 0.017 0.000 0.748 15 L CB -0.829 41.165 42.059 -0.109 0.000 0.891 15 L HN 0.438 nan 8.230 nan 0.000 0.431 16 H N -1.538 117.654 119.070 0.203 0.000 2.568 16 H HA -0.080 4.477 4.556 0.001 0.000 0.281 16 H C 1.723 177.034 175.328 -0.029 0.000 1.028 16 H CA 0.649 56.790 56.048 0.155 0.000 1.199 16 H CB 0.035 29.855 29.762 0.097 0.000 1.352 16 H HN 0.290 nan 8.280 nan 0.000 0.605 17 T N 0.009 114.620 114.554 0.096 0.000 3.051 17 T HA 0.026 4.376 4.350 0.001 0.000 0.255 17 T C 2.044 176.606 174.700 -0.230 0.000 1.085 17 T CA 0.042 62.090 62.100 -0.086 0.000 1.109 17 T CB 0.183 69.065 68.868 0.023 0.000 0.921 17 T HN 0.255 nan 8.240 nan 0.000 0.488 18 L N 1.117 122.329 121.223 -0.019 0.000 2.043 18 L HA -0.090 4.250 4.340 0.001 0.000 0.212 18 L C -0.639 176.102 176.870 -0.215 0.000 1.075 18 L CA 1.556 56.369 54.840 -0.044 0.000 0.752 18 L CB -1.744 40.473 42.059 0.263 0.000 0.891 18 L HN 0.165 nan 8.230 nan 0.000 0.432 19 P HA -0.166 nan 4.420 nan 0.000 0.219 19 P C 1.423 178.539 177.300 -0.307 0.000 1.146 19 P CA 1.627 64.536 63.100 -0.318 0.000 0.808 19 P CB 0.011 31.436 31.700 -0.457 0.000 0.779 20 A N -1.027 121.486 122.820 -0.512 0.000 1.930 20 A HA -0.142 4.178 4.320 0.001 0.000 0.217 20 A C 1.922 179.158 177.584 -0.581 0.000 1.175 20 A CA 1.404 53.005 52.037 -0.726 0.000 0.627 20 A CB -1.488 16.549 19.000 -1.606 0.000 0.815 20 A HN 0.097 nan 8.150 nan 0.000 0.443 21 L N -0.454 120.392 121.223 -0.628 0.000 2.109 21 L HA -0.084 4.256 4.340 0.001 0.000 0.207 21 L C 2.638 179.494 176.870 -0.024 0.000 1.086 21 L CA 2.087 56.656 54.840 -0.451 0.000 0.760 21 L CB -0.908 40.617 42.059 -0.890 0.000 0.910 21 L HN 0.310 nan 8.230 nan 0.000 0.437 22 T N -1.183 113.397 114.554 0.043 0.000 2.821 22 T HA -0.149 4.202 4.350 0.001 0.000 0.267 22 T C 1.439 176.177 174.700 0.063 0.000 1.046 22 T CA 1.306 63.517 62.100 0.183 0.000 1.139 22 T CB -0.231 68.738 68.868 0.168 0.000 0.871 22 T HN 0.271 nan 8.240 nan 0.000 0.454 23 D N 1.493 121.893 120.400 -0.000 0.000 2.097 23 D HA -0.014 4.627 4.640 0.001 0.000 0.195 23 D C 2.405 178.618 176.300 -0.145 0.000 0.989 23 D CA 1.329 55.307 54.000 -0.037 0.000 0.827 23 D CB -0.520 40.311 40.800 0.052 0.000 0.966 23 D HN 0.392 nan 8.370 nan 0.000 0.456 24 A N 0.615 123.474 122.820 0.065 0.000 1.902 24 A HA -0.235 4.086 4.320 0.001 0.000 0.217 24 A C 2.130 179.743 177.584 0.048 0.000 1.181 24 A CA 1.717 53.831 52.037 0.127 0.000 0.623 24 A CB -0.705 18.690 19.000 0.659 0.000 0.818 24 A HN 0.238 nan 8.150 nan 0.000 0.443 25 Q N -1.096 118.793 119.800 0.149 0.000 2.170 25 Q HA -0.205 4.135 4.340 0.001 0.000 0.203 25 Q C 2.079 178.090 176.000 0.018 0.000 0.976 25 Q CA 1.445 57.323 55.803 0.125 0.000 0.858 25 Q CB -0.042 28.827 28.738 0.218 0.000 0.907 25 Q HN 0.672 nan 8.270 nan 0.000 0.433 26 Q N -0.831 118.947 119.800 -0.036 0.000 2.137 26 Q HA -0.022 4.318 4.340 0.001 0.000 0.198 26 Q C 1.794 177.723 176.000 -0.118 0.000 0.960 26 Q CA 1.279 57.044 55.803 -0.064 0.000 0.847 26 Q CB -0.156 28.541 28.738 -0.067 0.000 0.915 26 Q HN 0.394 nan 8.270 nan 0.000 0.448 27 A N 0.609 123.283 122.820 -0.243 0.000 1.975 27 A HA 0.096 4.417 4.320 0.001 0.000 0.215 27 A C 1.238 178.734 177.584 -0.148 0.000 1.170 27 A CA 0.416 52.284 52.037 -0.281 0.000 0.656 27 A CB 0.201 18.783 19.000 -0.697 0.000 0.821 27 A HN 0.255 nan 8.150 nan 0.000 0.449 28 I N 0.850 121.351 120.570 -0.114 0.000 2.668 28 I HA 0.239 4.410 4.170 0.001 0.000 0.276 28 I C -2.883 173.219 176.117 -0.025 0.000 1.139 28 I CA -2.058 59.218 61.300 -0.039 0.000 1.133 28 I CB 1.414 39.410 38.000 -0.006 0.000 1.327 28 I HN -0.039 nan 8.210 nan 0.000 0.520 29 P HA 0.088 nan 4.420 nan 0.000 0.266 29 P C 1.115 178.411 177.300 -0.007 0.000 1.195 29 P CA 0.822 63.920 63.100 -0.004 0.000 0.768 29 P CB 0.765 32.463 31.700 -0.004 0.000 0.838 30 G N 2.388 111.190 108.800 0.002 0.000 2.253 30 G HA2 -0.302 3.658 3.960 0.001 0.000 0.251 30 G HA3 -0.302 3.658 3.960 0.001 0.000 0.251 30 G C 0.345 175.225 174.900 -0.033 0.000 0.998 30 G CA -0.106 44.990 45.100 -0.006 0.000 0.621 30 G HN 0.631 nan 8.290 nan 0.000 0.524 31 I N 1.386 121.918 120.570 -0.064 0.000 2.775 31 I HA 0.330 4.500 4.170 0.001 0.000 0.290 31 I C -0.117 175.874 176.117 -0.211 0.000 1.203 31 I CA 0.357 61.550 61.300 -0.179 0.000 1.433 31 I CB 0.275 38.133 38.000 -0.237 0.000 1.354 31 I HN -0.019 nan 8.210 nan 0.000 0.579 32 K N 7.336 127.553 120.400 -0.304 0.000 2.464 32 K HA 0.448 4.769 4.320 0.001 0.000 0.253 32 K C -1.434 175.001 176.600 -0.276 0.000 0.933 32 K CA -0.498 55.693 56.287 -0.160 0.000 0.801 32 K CB 2.025 34.525 32.500 -0.001 0.000 1.271 32 K HN 0.325 nan 8.250 nan 0.000 0.430 33 F N 0.713 120.730 119.950 0.111 0.000 2.508 33 F HA 0.346 4.873 4.527 0.000 0.000 0.325 33 F C 0.413 176.295 175.800 0.137 0.000 1.090 33 F CA -0.776 57.276 58.000 0.086 0.000 0.945 33 F CB 1.546 40.569 39.000 0.038 0.000 1.156 33 F HN 0.256 nan 8.300 nan 0.000 0.463 34 D N 0.935 121.516 120.400 0.301 0.000 2.198 34 D HA 0.234 4.875 4.640 0.001 0.000 0.247 34 D C -1.399 175.053 176.300 0.252 0.000 1.010 34 D CA -0.101 54.062 54.000 0.271 0.000 0.880 34 D CB 1.757 42.723 40.800 0.277 0.000 1.209 34 D HN 0.407 nan 8.370 nan 0.000 0.451 35 W N 2.466 123.803 121.300 0.061 0.000 2.781 35 W HA 0.421 5.081 4.660 0.000 0.000 0.333 35 W C -1.639 174.902 176.519 0.036 0.000 1.047 35 W CA -0.828 56.533 57.345 0.026 0.000 1.236 35 W CB 1.408 30.875 29.460 0.011 0.000 1.394 35 W HN -0.022 nan 8.180 nan 0.000 0.466 36 V N 7.058 127.267 119.914 0.491 0.000 2.348 36 V HA 0.438 4.559 4.120 0.001 0.000 0.270 36 V C -0.294 176.034 176.094 0.389 0.000 1.037 36 V CA -0.636 61.880 62.300 0.359 0.000 0.872 36 V CB 0.786 32.777 31.823 0.280 0.000 1.002 36 V HN 0.304 nan 8.190 nan 0.000 0.464 37 V N 4.141 124.167 119.914 0.187 0.000 3.078 37 V HA 0.566 4.686 4.120 0.001 0.000 0.311 37 V C -0.220 175.836 176.094 -0.063 0.000 1.138 37 V CA -0.672 61.667 62.300 0.064 0.000 1.007 37 V CB 2.443 34.164 31.823 -0.171 0.000 1.045 37 V HN 0.830 nan 8.190 nan 0.000 0.432 38 E N 2.351 122.501 120.200 -0.084 0.000 2.442 38 E HA 0.018 4.369 4.350 0.001 0.000 0.262 38 E C 1.160 177.548 176.600 -0.354 0.000 1.004 38 E CA 0.775 57.013 56.400 -0.272 0.000 0.928 38 E CB 1.087 30.584 29.700 -0.338 0.000 0.937 38 E HN 0.854 nan 8.360 nan 0.000 0.446 39 E N 2.240 122.219 120.200 -0.369 0.000 2.130 39 E HA -0.219 4.131 4.350 0.001 0.000 0.196 39 E C 1.685 178.063 176.600 -0.371 0.000 0.998 39 E CA 1.315 57.532 56.400 -0.306 0.000 0.806 39 E CB -0.303 29.241 29.700 -0.260 0.000 0.738 39 E HN 0.628 nan 8.360 nan 0.000 0.459 40 G N 0.329 108.774 108.800 -0.592 0.000 2.448 40 G HA2 -0.197 3.764 3.960 0.001 0.000 0.219 40 G HA3 -0.197 3.764 3.960 0.001 0.000 0.219 40 G C 0.781 175.321 174.900 -0.600 0.000 1.127 40 G CA 0.725 45.410 45.100 -0.691 0.000 0.766 40 G HN 0.297 nan 8.290 nan 0.000 0.552 41 F N 0.063 119.900 119.950 -0.189 0.000 2.688 41 F HA 0.542 5.069 4.527 0.001 0.000 0.310 41 F C 2.172 177.763 175.800 -0.347 0.000 1.098 41 F CA -0.970 56.878 58.000 -0.253 0.000 1.228 41 F CB -0.213 38.636 39.000 -0.252 0.000 1.042 41 F HN 0.129 nan 8.300 nan 0.000 0.557 42 A N 0.004 122.701 122.820 -0.204 0.000 2.093 42 A HA -0.254 4.066 4.320 0.001 0.000 0.222 42 A C 2.262 179.655 177.584 -0.318 0.000 1.162 42 A CA 1.781 53.671 52.037 -0.246 0.000 0.655 42 A CB -0.514 18.381 19.000 -0.175 0.000 0.805 42 A HN 0.464 nan 8.150 nan 0.000 0.461 43 Q N -0.785 118.813 119.800 -0.336 0.000 2.083 43 Q HA -0.092 4.249 4.340 0.001 0.000 0.198 43 Q C 2.065 177.460 176.000 -1.007 0.000 0.969 43 Q CA 1.307 56.833 55.803 -0.461 0.000 0.838 43 Q CB -0.253 28.324 28.738 -0.269 0.000 0.900 43 Q HN 0.790 nan 8.270 nan 0.000 0.436 44 I N 1.043 120.914 120.570 -1.165 0.000 2.113 44 I HA -0.300 3.870 4.170 0.001 0.000 0.242 44 I C -0.801 174.721 176.117 -0.990 0.000 1.064 44 I CA 1.469 61.879 61.300 -1.483 0.000 1.320 44 I CB -1.464 36.025 38.000 -0.853 0.000 1.028 44 I HN 0.158 nan 8.210 nan 0.000 0.406 45 P HA -0.161 nan 4.420 nan 0.000 0.218 45 P C 1.728 178.871 177.300 -0.262 0.000 1.148 45 P CA 1.841 64.544 63.100 -0.662 0.000 0.822 45 P CB -0.134 30.984 31.700 -0.970 0.000 0.784 46 S N -2.432 113.064 115.700 -0.339 0.000 2.507 46 S HA -0.136 4.334 4.470 0.001 0.000 0.235 46 S C 1.369 175.917 174.600 -0.087 0.000 0.988 46 S CA 0.459 58.568 58.200 -0.152 0.000 0.944 46 S CB -1.246 61.867 63.200 -0.145 0.000 0.762 46 S HN 0.163 nan 8.310 nan 0.000 0.526 47 W N 1.720 122.861 121.300 -0.265 0.000 2.937 47 W HA 0.340 5.001 4.660 0.001 0.000 0.245 47 W C 1.227 177.622 176.519 -0.207 0.000 1.306 47 W CA -0.537 56.511 57.345 -0.495 0.000 1.470 47 W CB -1.012 28.243 29.460 -0.343 0.000 1.132 47 W HN 0.436 nan 8.180 nan 0.000 0.675 48 H N -0.084 119.046 119.070 0.100 0.000 2.467 48 H HA 0.413 4.969 4.556 0.001 0.000 0.326 48 H C 1.049 176.453 175.328 0.127 0.000 1.094 48 H CA 0.514 56.643 56.048 0.136 0.000 1.253 48 H CB 2.001 31.867 29.762 0.173 0.000 1.439 48 H HN -0.058 nan 8.280 nan 0.000 0.479 49 A N 4.139 126.946 122.820 -0.022 0.000 2.019 49 A HA -0.094 4.227 4.320 0.001 0.000 0.219 49 A C 2.115 179.859 177.584 0.266 0.000 1.164 49 A CA 1.469 53.564 52.037 0.098 0.000 0.644 49 A CB -0.468 18.532 19.000 0.001 0.000 0.805 49 A HN 0.719 nan 8.150 nan 0.000 0.449 50 A N -0.798 122.354 122.820 0.553 0.000 2.206 50 A HA 0.417 4.737 4.320 0.001 0.000 0.211 50 A C 0.828 178.702 177.584 0.484 0.000 1.158 50 A CA 0.367 52.711 52.037 0.512 0.000 0.761 50 A CB -0.325 19.065 19.000 0.650 0.000 0.801 50 A HN 0.240 nan 8.150 nan 0.000 0.473 51 V N -0.178 119.997 119.914 0.434 0.000 2.743 51 V HA 0.265 4.385 4.120 0.001 0.000 0.301 51 V C 0.712 176.956 176.094 0.251 0.000 1.057 51 V CA -0.253 62.266 62.300 0.365 0.000 1.006 51 V CB 1.447 33.471 31.823 0.335 0.000 1.024 51 V HN 0.614 nan 8.190 nan 0.000 0.473 52 E N 1.377 121.715 120.200 0.232 0.000 3.045 52 E HA 0.271 4.621 4.350 0.001 0.000 0.219 52 E C 0.016 176.706 176.600 0.150 0.000 1.168 52 E CA -0.687 55.814 56.400 0.167 0.000 1.067 52 E CB 0.443 30.234 29.700 0.152 0.000 2.714 52 E HN 0.392 nan 8.360 nan 0.000 0.562 53 R N 1.888 122.489 120.500 0.168 0.000 2.221 53 R HA 0.277 4.617 4.340 0.001 0.000 0.327 53 R C -1.291 175.110 176.300 0.169 0.000 1.033 53 R CA -0.174 56.016 56.100 0.150 0.000 0.887 53 R CB 0.877 31.268 30.300 0.151 0.000 1.057 53 R HN -0.065 nan 8.270 nan 0.000 0.455 54 V N 7.025 127.009 119.914 0.118 0.000 2.465 54 V HA 0.357 4.477 4.120 0.001 0.000 0.279 54 V C 0.375 176.540 176.094 0.118 0.000 1.045 54 V CA -0.463 61.896 62.300 0.098 0.000 0.938 54 V CB 1.306 33.122 31.823 -0.013 0.000 0.986 54 V HN 0.683 nan 8.190 nan 0.000 0.467 55 I N 7.471 128.141 120.570 0.166 0.000 2.388 55 I HA 0.332 4.502 4.170 0.001 0.000 0.281 55 I C -2.408 173.835 176.117 0.210 0.000 1.046 55 I CA -1.849 59.577 61.300 0.211 0.000 1.187 55 I CB 1.689 39.844 38.000 0.257 0.000 1.351 55 I HN 0.445 nan 8.210 nan 0.000 0.472 56 P HA 0.174 nan 4.420 nan 0.000 0.272 56 P C -0.631 176.676 177.300 0.012 0.000 1.223 56 P CA -0.133 62.986 63.100 0.031 0.000 0.784 56 P CB 1.474 33.168 31.700 -0.010 0.000 0.923 57 V N 0.946 120.710 119.914 -0.249 0.000 3.130 57 V HA 0.831 4.951 4.120 0.001 0.000 0.310 57 V C -1.295 174.253 176.094 -0.910 0.000 1.158 57 V CA -0.894 60.992 62.300 -0.691 0.000 1.029 57 V CB 2.055 33.466 31.823 -0.687 0.000 1.057 57 V HN 0.566 nan 8.190 nan 0.000 0.436 58 A N 4.170 125.958 122.820 -1.720 0.000 3.474 58 A HA 0.421 4.741 4.320 0.001 0.000 0.251 58 A C 0.548 177.303 177.584 -1.381 0.000 1.062 58 A CA -0.218 51.032 52.037 -1.313 0.000 0.945 58 A CB -0.085 18.277 19.000 -1.063 0.000 1.296 58 A HN 0.752 nan 8.150 nan 0.000 0.592 59 I N -0.159 119.880 120.570 -0.885 0.000 2.151 59 I HA -0.294 3.876 4.170 0.001 0.000 0.243 59 I C 2.712 178.690 176.117 -0.232 0.000 1.080 59 I CA 1.829 62.879 61.300 -0.418 0.000 1.339 59 I CB -0.111 37.744 38.000 -0.241 0.000 1.039 59 I HN 0.742 nan 8.210 nan 0.000 0.409 60 R N 1.066 121.420 120.500 -0.243 0.000 2.070 60 R HA -0.187 4.153 4.340 0.001 0.000 0.233 60 R C 2.540 178.772 176.300 -0.114 0.000 1.137 60 R CA 1.499 57.514 56.100 -0.141 0.000 0.945 60 R CB -0.296 29.922 30.300 -0.136 0.000 0.845 60 R HN 0.229 nan 8.270 nan 0.000 0.430 61 R N -0.283 120.101 120.500 -0.192 0.000 2.115 61 R HA -0.136 4.205 4.340 0.001 0.000 0.230 61 R C 1.867 178.206 176.300 0.065 0.000 1.111 61 R CA 1.341 57.381 56.100 -0.099 0.000 0.976 61 R CB -0.174 30.034 30.300 -0.154 0.000 0.870 61 R HN 0.373 nan 8.270 nan 0.000 0.445 62 W N 0.838 122.096 121.300 -0.071 0.000 2.418 62 W HA -0.010 4.650 4.660 0.001 0.000 0.292 62 W C 1.886 178.379 176.519 -0.043 0.000 1.213 62 W CA 0.120 57.429 57.345 -0.060 0.000 1.283 62 W CB -0.667 28.744 29.460 -0.080 0.000 1.119 62 W HN 0.008 nan 8.180 nan 0.000 0.542 63 R N 1.107 121.710 120.500 0.172 0.000 2.261 63 R HA -0.110 4.231 4.340 0.001 0.000 0.236 63 R C 0.827 177.168 176.300 0.069 0.000 1.141 63 R CA 0.889 57.046 56.100 0.095 0.000 1.001 63 R CB -0.735 29.593 30.300 0.046 0.000 0.866 63 R HN 0.251 nan 8.270 nan 0.000 0.468 76 K N 1.906 122.239 120.400 -0.111 0.000 2.009 76 K HA 0.043 4.363 4.320 0.001 0.000 0.210 76 K C 1.684 178.278 176.600 -0.009 0.000 1.049 76 K CA 2.273 58.532 56.287 -0.047 0.000 0.929 76 K CB -0.357 32.114 32.500 -0.048 0.000 0.714 76 K HN 0.226 nan 8.250 nan 0.000 0.440 77 A N -0.231 122.595 122.820 0.009 0.000 2.019 77 A HA -0.060 4.261 4.320 0.001 0.000 0.219 77 A C 2.104 179.751 177.584 0.106 0.000 1.164 77 A CA 1.358 53.424 52.037 0.049 0.000 0.644 77 A CB -0.836 18.200 19.000 0.060 0.000 0.805 77 A HN 0.529 nan 8.150 nan 0.000 0.449 78 F N 1.072 121.025 119.950 0.003 0.000 2.060 78 F HA -0.113 4.414 4.527 0.000 0.000 0.295 78 F C 2.367 178.203 175.800 0.060 0.000 1.120 78 F CA 1.695 59.742 58.000 0.079 0.000 1.205 78 F CB -0.428 38.663 39.000 0.152 0.000 0.986 78 F HN 0.119 nan 8.300 nan 0.000 0.470 79 R N 0.571 120.903 120.500 -0.280 0.000 2.083 79 R HA -0.182 4.158 4.340 0.001 0.000 0.237 79 R C 2.116 178.272 176.300 -0.242 0.000 1.137 79 R CA 1.928 57.811 56.100 -0.361 0.000 0.951 79 R CB -1.021 29.208 30.300 -0.118 0.000 0.851 79 R HN 0.464 nan 8.270 nan 0.000 0.434 80 E N 0.778 120.908 120.200 -0.116 0.000 2.070 80 E HA -0.205 4.145 4.350 0.001 0.000 0.197 80 E C 2.116 178.677 176.600 -0.065 0.000 1.004 80 E CA 1.430 57.793 56.400 -0.063 0.000 0.805 80 E CB -0.155 29.532 29.700 -0.021 0.000 0.744 80 E HN 0.400 nan 8.360 nan 0.000 0.451 81 A N 1.009 123.790 122.820 -0.065 0.000 1.930 81 A HA -0.141 4.179 4.320 0.001 0.000 0.217 81 A C 2.138 179.685 177.584 -0.063 0.000 1.175 81 A CA 0.914 52.935 52.037 -0.025 0.000 0.627 81 A CB -0.423 18.599 19.000 0.037 0.000 0.815 81 A HN 0.227 nan 8.150 nan 0.000 0.443 82 L N -0.247 120.833 121.223 -0.239 0.000 2.056 82 L HA -0.121 4.219 4.340 0.001 0.000 0.207 82 L C 1.909 178.711 176.870 -0.113 0.000 1.078 82 L CA 2.100 56.785 54.840 -0.259 0.000 0.749 82 L CB -0.439 41.237 42.059 -0.639 0.000 0.901 82 L HN 0.500 nan 8.230 nan 0.000 0.433 83 Q N -0.984 118.719 119.800 -0.163 0.000 2.246 83 Q HA 0.249 4.590 4.340 0.001 0.000 0.202 83 Q C 1.805 177.823 176.000 0.031 0.000 0.883 83 Q CA 0.389 56.096 55.803 -0.159 0.000 0.952 83 Q CB 0.200 28.790 28.738 -0.245 0.000 1.078 83 Q HN 0.600 nan 8.270 nan 0.000 0.493 84 A N 1.161 123.988 122.820 0.011 0.000 2.066 84 A HA -0.056 4.265 4.320 0.001 0.000 0.218 84 A C 0.633 178.203 177.584 -0.024 0.000 1.157 84 A CA 0.918 52.962 52.037 0.011 0.000 0.670 84 A CB 0.223 19.225 19.000 0.004 0.000 0.804 84 A HN 0.102 nan 8.150 nan 0.000 0.453 85 K N 0.259 120.602 120.400 -0.095 0.000 2.328 85 K HA 0.400 4.720 4.320 0.001 0.000 0.246 85 K C -1.481 174.895 176.600 -0.374 0.000 0.955 85 K CA -0.957 55.139 56.287 -0.319 0.000 0.817 85 K CB 1.130 33.261 32.500 -0.615 0.000 1.208 85 K HN -0.007 nan 8.250 nan 0.000 0.432 86 N N 2.221 120.734 118.700 -0.310 0.000 2.462 86 N HA 0.197 4.937 4.740 0.001 0.000 0.242 86 N C -1.214 174.157 175.510 -0.233 0.000 1.010 86 N CA -0.172 52.785 53.050 -0.154 0.000 0.939 86 N CB 0.327 38.757 38.487 -0.096 0.000 1.127 86 N HN 0.386 nan 8.380 nan 0.000 0.509 87 Y N 0.273 120.607 120.300 0.055 0.000 2.320 87 Y HA 0.175 4.725 4.550 0.000 0.000 0.324 87 Y C 1.658 177.570 175.900 0.021 0.000 1.190 87 Y CA -0.592 57.523 58.100 0.025 0.000 1.215 87 Y CB 1.079 39.553 38.460 0.023 0.000 1.221 87 Y HN 0.388 nan 8.280 nan 0.000 0.486 88 D N 1.283 121.778 120.400 0.158 0.000 2.347 88 D HA 0.177 4.817 4.640 0.001 0.000 0.215 88 D C -0.009 176.357 176.300 0.110 0.000 0.976 88 D CA 0.798 54.853 54.000 0.092 0.000 0.884 88 D CB 0.316 41.141 40.800 0.042 0.000 0.915 88 D HN 0.492 nan 8.370 nan 0.000 0.526 89 A N 0.009 122.905 122.820 0.127 0.000 2.573 89 A HA 0.420 4.740 4.320 0.001 0.000 0.299 89 A C -1.389 176.214 177.584 0.031 0.000 1.060 89 A CA -0.622 51.483 52.037 0.113 0.000 0.736 89 A CB 1.308 20.320 19.000 0.021 0.000 1.280 89 A HN -0.101 nan 8.150 nan 0.000 0.401 90 V N 3.353 123.295 119.914 0.046 0.000 2.357 90 V HA 0.428 4.548 4.120 0.001 0.000 0.284 90 V C -0.337 175.699 176.094 -0.097 0.000 1.018 90 V CA -0.142 62.108 62.300 -0.083 0.000 0.841 90 V CB 1.158 32.957 31.823 -0.040 0.000 0.991 90 V HN 0.674 nan 8.190 nan 0.000 0.437 91 I N 4.084 124.510 120.570 -0.239 0.000 2.328 91 I HA 0.316 4.486 4.170 0.001 0.000 0.287 91 I C -0.176 175.773 176.117 -0.280 0.000 1.012 91 I CA -0.271 60.840 61.300 -0.315 0.000 1.195 91 I CB 1.341 38.969 38.000 -0.621 0.000 1.350 91 I HN 0.510 nan 8.210 nan 0.000 0.464 92 D N 6.553 126.796 120.400 -0.262 0.000 2.411 92 D HA 0.273 4.913 4.640 0.001 0.000 0.225 92 D C 0.532 176.739 176.300 -0.154 0.000 1.156 92 D CA -0.128 53.756 54.000 -0.193 0.000 0.874 92 D CB 1.591 42.264 40.800 -0.213 0.000 1.034 92 D HN 0.653 nan 8.370 nan 0.000 0.502 93 A N 3.784 126.551 122.820 -0.088 0.000 2.379 93 A HA 0.035 4.355 4.320 0.001 0.000 0.236 93 A C 1.556 179.139 177.584 -0.001 0.000 1.272 93 A CA -0.021 52.001 52.037 -0.025 0.000 0.886 93 A CB 0.220 19.238 19.000 0.030 0.000 0.962 93 A HN 0.514 nan 8.150 nan 0.000 0.504 94 Q N -0.579 119.227 119.800 0.010 0.000 2.178 94 Q HA 0.299 4.639 4.340 0.001 0.000 0.195 94 Q C 1.347 177.369 176.000 0.038 0.000 0.960 94 Q CA 1.710 57.530 55.803 0.028 0.000 0.843 94 Q CB -0.104 28.656 28.738 0.036 0.000 0.927 94 Q HN 0.944 nan 8.270 nan 0.000 0.487 95 G N 0.114 108.966 108.800 0.088 0.000 2.153 95 G HA2 -0.237 3.723 3.960 0.001 0.000 0.252 95 G HA3 -0.237 3.723 3.960 0.001 0.000 0.252 95 G C -0.371 174.552 174.900 0.039 0.000 0.994 95 G CA 0.554 45.717 45.100 0.104 0.000 0.698 95 G HN 0.272 nan 8.290 nan 0.000 0.521 96 L N -0.149 121.086 121.223 0.020 0.000 2.325 96 L HA 0.425 4.765 4.340 0.001 0.000 0.278 96 L C 1.976 178.811 176.870 -0.059 0.000 1.023 96 L CA -1.258 53.568 54.840 -0.023 0.000 0.811 96 L CB 1.660 43.705 42.059 -0.023 0.000 1.249 96 L HN -0.090 nan 8.230 nan 0.000 0.431 97 V N 2.382 122.252 119.914 -0.074 0.000 2.332 97 V HA -0.303 3.818 4.120 0.001 0.000 0.248 97 V C 2.410 178.386 176.094 -0.197 0.000 1.055 97 V CA 2.439 64.665 62.300 -0.124 0.000 1.038 97 V CB -0.825 30.979 31.823 -0.032 0.000 0.651 97 V HN 0.954 nan 8.190 nan 0.000 0.450 98 K N 1.763 122.096 120.400 -0.111 0.000 2.009 98 K HA -0.189 4.131 4.320 0.001 0.000 0.210 98 K C 2.176 178.708 176.600 -0.114 0.000 1.049 98 K CA 2.127 58.355 56.287 -0.097 0.000 0.929 98 K CB -0.818 31.650 32.500 -0.053 0.000 0.714 98 K HN 0.539 nan 8.250 nan 0.000 0.440 99 S N 1.146 116.793 115.700 -0.088 0.000 2.406 99 S HA 0.033 4.503 4.470 0.001 0.000 0.228 99 S C 2.392 176.936 174.600 -0.094 0.000 1.020 99 S CA 0.512 58.680 58.200 -0.054 0.000 0.965 99 S CB -0.365 62.827 63.200 -0.013 0.000 0.798 99 S HN 0.466 nan 8.310 nan 0.000 0.488 100 A N 1.920 124.625 122.820 -0.192 0.000 1.933 100 A HA 0.313 4.633 4.320 0.001 0.000 0.218 100 A C 2.427 179.623 177.584 -0.647 0.000 1.175 100 A CA 1.648 53.496 52.037 -0.314 0.000 0.628 100 A CB -1.186 17.558 19.000 -0.425 0.000 0.814 100 A HN 0.747 nan 8.150 nan 0.000 0.444 101 A N -0.708 121.649 122.820 -0.771 0.000 1.903 101 A HA 0.249 4.569 4.320 0.001 0.000 0.213 101 A C 1.956 179.444 177.584 -0.160 0.000 1.185 101 A CA 0.979 52.639 52.037 -0.628 0.000 0.628 101 A CB -0.371 18.354 19.000 -0.459 0.000 0.830 101 A HN 0.405 nan 8.150 nan 0.000 0.446 102 L N -0.595 120.582 121.223 -0.077 0.000 2.554 102 L HA 0.012 4.353 4.340 0.001 0.000 0.226 102 L C 1.361 178.348 176.870 0.195 0.000 1.137 102 L CA 0.222 55.108 54.840 0.076 0.000 0.863 102 L CB 0.170 42.277 42.059 0.080 0.000 0.985 102 L HN 0.272 nan 8.230 nan 0.000 0.451 103 V N -2.834 117.157 119.914 0.127 0.000 4.178 103 V HA -0.091 4.029 4.120 0.001 0.000 0.173 103 V C 2.059 178.216 176.094 0.104 0.000 1.265 103 V CA 1.003 63.429 62.300 0.210 0.000 1.269 103 V CB 0.248 32.214 31.823 0.238 0.000 1.466 103 V HN 0.233 nan 8.190 nan 0.000 0.573 104 T N 0.726 115.325 114.554 0.075 0.000 2.803 104 T HA -0.281 4.069 4.350 0.001 0.000 0.269 104 T C 1.933 176.695 174.700 0.104 0.000 1.052 104 T CA 2.414 64.563 62.100 0.081 0.000 1.136 104 T CB -0.279 68.667 68.868 0.129 0.000 0.864 104 T HN 0.363 nan 8.240 nan 0.000 0.467 105 R N -0.371 120.189 120.500 0.100 0.000 2.081 105 R HA -0.026 4.315 4.340 0.001 0.000 0.235 105 R C 2.037 178.394 176.300 0.096 0.000 1.131 105 R CA 1.402 57.593 56.100 0.151 0.000 0.960 105 R CB -0.352 30.054 30.300 0.176 0.000 0.856 105 R HN 0.396 nan 8.270 nan 0.000 0.436 106 L N 0.754 122.007 121.223 0.049 0.000 2.478 106 L HA 0.166 4.507 4.340 0.001 0.000 0.223 106 L C 1.033 177.828 176.870 -0.125 0.000 1.140 106 L CA 0.737 55.566 54.840 -0.018 0.000 0.842 106 L CB -0.536 41.510 42.059 -0.022 0.000 0.953 106 L HN 0.138 nan 8.230 nan 0.000 0.452 107 A N -1.482 121.292 122.820 -0.076 0.000 2.332 107 A HA 0.319 4.639 4.320 0.001 0.000 0.258 107 A C -0.334 177.218 177.584 -0.052 0.000 1.087 107 A CA -0.303 51.675 52.037 -0.098 0.000 0.802 107 A CB -0.024 18.973 19.000 -0.004 0.000 1.042 107 A HN 0.207 nan 8.150 nan 0.000 0.489 108 H N -0.002 119.157 119.070 0.149 0.000 2.517 108 H HA 0.586 5.142 4.556 0.000 0.000 0.317 108 H C 0.693 176.119 175.328 0.164 0.000 1.080 108 H CA 0.614 56.731 56.048 0.115 0.000 1.301 108 H CB 0.968 30.766 29.762 0.059 0.000 1.425 108 H HN 1.298 nan 8.280 nan 0.000 0.471 109 G N 0.959 109.903 108.800 0.240 0.000 2.375 109 G HA2 -0.095 3.866 3.960 0.001 0.000 0.663 109 G HA3 -0.095 3.866 3.960 0.001 0.000 0.663 109 G C -1.101 173.875 174.900 0.126 0.000 1.391 109 G CA -0.959 44.249 45.100 0.180 0.000 0.949 109 G HN 0.478 nan 8.290 nan 0.000 0.646 110 V N 1.185 121.156 119.914 0.095 0.000 2.557 110 V HA 0.170 4.290 4.120 0.001 0.000 0.301 110 V C 0.881 176.990 176.094 0.025 0.000 1.026 110 V CA 0.557 62.877 62.300 0.032 0.000 1.137 110 V CB 0.559 32.389 31.823 0.012 0.000 0.917 110 V HN 0.610 nan 8.190 nan 0.000 0.484 111 K N 5.505 125.891 120.400 -0.024 0.000 2.234 111 K HA 0.458 4.778 4.320 0.001 0.000 0.277 111 K C -0.356 176.153 176.600 -0.152 0.000 1.038 111 K CA -0.439 55.845 56.287 -0.004 0.000 0.888 111 K CB 0.758 33.330 32.500 0.120 0.000 1.091 111 K HN 0.701 nan 8.250 nan 0.000 0.467 112 H N 0.940 119.925 119.070 -0.141 0.000 2.499 112 H HA 0.589 5.146 4.556 0.000 0.000 0.340 112 H C 0.185 175.192 175.328 -0.535 0.000 1.148 112 H CA -0.692 55.249 56.048 -0.178 0.000 1.215 112 H CB 2.203 31.952 29.762 -0.022 0.000 1.529 112 H HN 0.877 nan 8.280 nan 0.000 0.510 113 G N 0.900 109.428 108.800 -0.452 0.000 2.488 113 G HA2 0.332 4.292 3.960 0.001 0.000 0.301 113 G HA3 0.332 4.292 3.960 0.001 0.000 0.301 113 G C -1.174 173.668 174.900 -0.096 0.000 1.339 113 G CA -0.902 43.713 45.100 -0.809 0.000 0.803 113 G HN 0.410 nan 8.290 nan 0.000 0.482 114 M N 1.233 120.895 119.600 0.103 0.000 2.288 114 M HA 0.299 4.779 4.480 0.001 0.000 0.334 114 M C 0.216 176.668 176.300 0.254 0.000 1.150 114 M CA -0.637 54.765 55.300 0.170 0.000 1.118 114 M CB 1.074 33.731 32.600 0.095 0.000 1.501 114 M HN 0.757 nan 8.290 nan 0.000 0.462 115 D N 0.557 121.066 120.400 0.182 0.000 2.414 115 D HA -0.081 4.559 4.640 0.001 0.000 0.251 115 D C 0.772 177.198 176.300 0.209 0.000 1.252 115 D CA -0.400 53.728 54.000 0.213 0.000 0.999 115 D CB 0.357 41.288 40.800 0.218 0.000 1.093 115 D HN 0.692 nan 8.370 nan 0.000 0.515 116 W N 0.052 121.391 121.300 0.065 0.000 2.321 116 W HA -0.245 4.415 4.660 0.000 0.000 0.306 116 W C 1.439 177.982 176.519 0.041 0.000 1.217 116 W CA 1.748 59.119 57.345 0.043 0.000 1.257 116 W CB -0.128 29.350 29.460 0.029 0.000 1.145 116 W HN 0.464 nan 8.180 nan 0.000 0.509 117 Q N -1.073 118.907 119.800 0.301 0.000 2.311 117 Q HA -0.096 4.244 4.340 0.001 0.000 0.203 117 Q C 2.044 178.053 176.000 0.015 0.000 0.954 117 Q CA 2.423 58.343 55.803 0.194 0.000 0.885 117 Q CB -0.317 28.587 28.738 0.276 0.000 0.963 117 Q HN 0.295 nan 8.270 nan 0.000 0.471 118 T N -3.652 110.870 114.554 -0.053 0.000 2.969 118 T HA 0.456 4.806 4.350 0.001 0.000 0.250 118 T C 0.871 175.525 174.700 -0.076 0.000 1.021 118 T CA 0.021 62.047 62.100 -0.124 0.000 1.003 118 T CB 0.084 68.796 68.868 -0.261 0.000 1.040 118 T HN 0.141 nan 8.240 nan 0.000 0.492 119 A N 1.978 124.771 122.820 -0.045 0.000 2.483 119 A HA 0.399 4.719 4.320 0.001 0.000 0.238 119 A C 1.621 179.157 177.584 -0.081 0.000 1.070 119 A CA -0.365 51.655 52.037 -0.028 0.000 0.770 119 A CB 0.068 19.077 19.000 0.014 0.000 1.008 119 A HN 0.391 nan 8.150 nan 0.000 0.497 120 R N 0.222 120.687 120.500 -0.058 0.000 2.127 120 R HA -0.110 4.230 4.340 0.001 0.000 0.238 120 R C -0.320 175.919 176.300 -0.102 0.000 1.134 120 R CA 1.619 57.678 56.100 -0.069 0.000 0.975 120 R CB 0.055 30.327 30.300 -0.047 0.000 0.865 120 R HN 0.850 nan 8.270 nan 0.000 0.447 121 E N -0.369 119.760 120.200 -0.118 0.000 2.331 121 E HA 0.153 4.503 4.350 0.001 0.000 0.243 121 E C -2.216 174.217 176.600 -0.278 0.000 0.925 121 E CA -1.881 54.416 56.400 -0.171 0.000 0.760 121 E CB 1.901 31.535 29.700 -0.110 0.000 1.254 121 E HN 0.034 nan 8.360 nan 0.000 0.419 122 P HA -0.265 nan 4.420 nan 0.000 0.219 122 P C 1.209 178.024 177.300 -0.808 0.000 1.158 122 P CA 1.323 63.867 63.100 -0.927 0.000 0.895 122 P CB 0.246 30.864 31.700 -1.802 0.000 0.792 123 L N -1.851 118.981 121.223 -0.652 0.000 2.261 123 L HA -0.208 4.132 4.340 0.001 0.000 0.216 123 L C 2.349 179.221 176.870 0.003 0.000 1.114 123 L CA 1.243 55.955 54.840 -0.213 0.000 0.777 123 L CB -0.889 41.130 42.059 -0.067 0.000 0.910 123 L HN -0.001 nan 8.230 nan 0.000 0.440 124 A N -0.072 122.719 122.820 -0.047 0.000 1.969 124 A HA -0.214 4.107 4.320 0.001 0.000 0.218 124 A C 2.497 179.925 177.584 -0.260 0.000 1.169 124 A CA 1.670 53.702 52.037 -0.008 0.000 0.635 124 A CB -0.616 18.363 19.000 -0.035 0.000 0.810 124 A HN 0.531 nan 8.150 nan 0.000 0.445 125 S N 0.287 115.867 115.700 -0.200 0.000 2.440 125 S HA -0.140 4.331 4.470 0.001 0.000 0.240 125 S C 1.715 176.175 174.600 -0.233 0.000 1.014 125 S CA 1.480 59.559 58.200 -0.201 0.000 0.980 125 S CB -0.804 62.476 63.200 0.134 0.000 0.775 125 S HN 0.500 nan 8.310 nan 0.000 0.499 126 L N -0.847 120.286 121.223 -0.151 0.000 2.275 126 L HA 0.071 4.411 4.340 0.001 0.000 0.215 126 L C 1.689 178.333 176.870 -0.377 0.000 1.119 126 L CA 0.980 55.684 54.840 -0.227 0.000 0.790 126 L CB -0.613 41.272 42.059 -0.289 0.000 0.919 126 L HN 0.301 nan 8.230 nan 0.000 0.443 127 F N -1.469 118.255 119.950 -0.378 0.000 2.811 127 F HA 0.026 4.553 4.527 0.000 0.000 0.301 127 F C 0.408 176.157 175.800 -0.085 0.000 1.151 127 F CA -0.222 57.628 58.000 -0.250 0.000 1.412 127 F CB -0.254 38.602 39.000 -0.240 0.000 1.113 127 F HN -0.066 nan 8.300 nan 0.000 0.579 128 Y N -0.116 120.262 120.300 0.130 0.000 2.387 128 Y HA 0.325 4.876 4.550 0.001 0.000 0.330 128 Y C 1.131 177.015 175.900 -0.027 0.000 1.133 128 Y CA -2.184 55.943 58.100 0.046 0.000 1.152 128 Y CB 0.194 38.671 38.460 0.028 0.000 1.215 128 Y HN -0.191 nan 8.280 nan 0.000 0.466 129 N N 1.014 119.773 118.700 0.099 0.000 2.220 129 N HA -0.015 4.725 4.740 0.001 0.000 0.182 129 N C -0.043 175.407 175.510 -0.099 0.000 1.023 129 N CA 0.792 53.829 53.050 -0.022 0.000 0.856 129 N CB 0.233 38.681 38.487 -0.064 0.000 0.997 129 N HN 0.409 nan 8.380 nan 0.000 0.429 130 R N 1.789 122.157 120.500 -0.220 0.000 2.288 130 R HA 0.338 4.678 4.340 0.001 0.000 0.326 130 R C -0.593 175.480 176.300 -0.379 0.000 0.959 130 R CA -0.387 55.498 56.100 -0.360 0.000 0.834 130 R CB 1.164 31.113 30.300 -0.584 0.000 1.157 130 R HN 0.004 nan 8.270 nan 0.000 0.470 131 K N 2.962 123.195 120.400 -0.278 0.000 2.213 131 K HA 0.365 4.685 4.320 0.001 0.000 0.270 131 K C -0.292 176.150 176.600 -0.263 0.000 1.002 131 K CA -0.424 55.786 56.287 -0.129 0.000 0.868 131 K CB 1.240 33.777 32.500 0.063 0.000 1.093 131 K HN 0.394 nan 8.250 nan 0.000 0.454 132 H N 0.993 120.130 119.070 0.113 0.000 2.524 132 H HA 0.160 4.717 4.556 0.001 0.000 0.353 132 H C -0.734 174.666 175.328 0.119 0.000 1.136 132 H CA -0.585 55.524 56.048 0.103 0.000 1.193 132 H CB 1.500 31.299 29.762 0.061 0.000 1.558 132 H HN 0.565 nan 8.280 nan 0.000 0.515 133 H N 4.070 123.241 119.070 0.168 0.000 2.652 133 H HA 0.138 4.694 4.556 0.001 0.000 0.298 133 H C -0.822 174.560 175.328 0.089 0.000 1.076 133 H CA -0.379 55.736 56.048 0.112 0.000 1.360 133 H CB 0.280 30.094 29.762 0.086 0.000 1.421 133 H HN 0.351 nan 8.280 nan 0.000 0.464 134 I N 4.976 125.444 120.570 -0.170 0.000 2.437 134 I HA 0.158 4.328 4.170 0.001 0.000 0.279 134 I C 0.649 176.669 176.117 -0.163 0.000 1.028 134 I CA -0.834 60.415 61.300 -0.086 0.000 1.142 134 I CB 0.417 38.394 38.000 -0.039 0.000 1.266 134 I HN 0.601 nan 8.210 nan 0.000 0.461 135 A N 6.413 129.189 122.820 -0.074 0.000 2.591 135 A HA -0.033 4.288 4.320 0.001 0.000 0.244 135 A C 1.407 178.961 177.584 -0.049 0.000 1.031 135 A CA 0.531 52.547 52.037 -0.035 0.000 0.767 135 A CB 0.077 19.106 19.000 0.049 0.000 0.942 135 A HN 0.764 nan 8.150 nan 0.000 0.514 136 K N 1.202 121.571 120.400 -0.051 0.000 2.148 136 K HA -0.109 4.211 4.320 0.001 0.000 0.204 136 K C 1.195 177.776 176.600 -0.033 0.000 1.050 136 K CA 1.298 57.557 56.287 -0.046 0.000 0.942 136 K CB 0.080 32.556 32.500 -0.041 0.000 0.724 136 K HN 0.830 nan 8.250 nan 0.000 0.446 137 Q N 1.906 121.697 119.800 -0.015 0.000 3.181 137 Q HA 0.040 4.380 4.340 0.001 0.000 0.293 137 Q C -1.090 174.907 176.000 -0.005 0.000 1.406 137 Q CA -0.048 55.748 55.803 -0.011 0.000 1.026 137 Q CB 0.106 28.843 28.738 -0.001 0.000 1.630 137 Q HN 0.207 nan 8.270 nan 0.000 0.553 138 Q N 0.027 119.818 119.800 -0.013 0.000 2.511 138 Q HA 0.279 4.619 4.340 0.001 0.000 0.289 138 Q C -1.064 174.935 176.000 -0.001 0.000 1.021 138 Q CA -0.957 54.849 55.803 0.005 0.000 0.785 138 Q CB 1.558 30.297 28.738 0.002 0.000 1.472 138 Q HN 0.402 nan 8.270 nan 0.000 0.411 139 H N 0.254 119.286 119.070 -0.063 0.000 2.771 139 H HA 0.140 4.696 4.556 0.001 0.000 0.364 139 H C 0.689 175.953 175.328 -0.107 0.000 1.133 139 H CA 0.982 56.975 56.048 -0.092 0.000 1.423 139 H CB 1.524 31.220 29.762 -0.110 0.000 1.425 139 H HN 0.909 nan 8.280 nan 0.000 0.606 140 A N 4.596 127.086 122.820 -0.551 0.000 1.958 140 A HA -0.192 4.129 4.320 0.001 0.000 0.221 140 A C 2.610 180.160 177.584 -0.057 0.000 1.178 140 A CA 2.037 53.914 52.037 -0.266 0.000 0.642 140 A CB -0.856 17.964 19.000 -0.300 0.000 0.816 140 A HN 0.545 nan 8.150 nan 0.000 0.453 141 V N -0.057 119.927 119.914 0.118 0.000 2.343 141 V HA -0.195 3.925 4.120 0.001 0.000 0.247 141 V C 2.531 178.598 176.094 -0.045 0.000 1.051 141 V CA 2.100 64.417 62.300 0.027 0.000 1.036 141 V CB -0.659 31.155 31.823 -0.014 0.000 0.654 141 V HN 0.512 nan 8.190 nan 0.000 0.451 142 E N 0.123 120.323 120.200 0.000 0.000 2.152 142 E HA -0.112 4.239 4.350 0.001 0.000 0.192 142 E C 2.399 178.977 176.600 -0.037 0.000 0.983 142 E CA 0.817 57.201 56.400 -0.026 0.000 0.818 142 E CB -0.237 29.462 29.700 -0.001 0.000 0.758 142 E HN 0.581 nan 8.360 nan 0.000 0.467 143 R N 0.069 120.546 120.500 -0.037 0.000 2.066 143 R HA -0.032 4.309 4.340 0.001 0.000 0.232 143 R C 2.381 178.655 176.300 -0.044 0.000 1.131 143 R CA 1.644 57.720 56.100 -0.040 0.000 0.955 143 R CB -0.531 29.741 30.300 -0.046 0.000 0.851 143 R HN 0.086 nan 8.270 nan 0.000 0.432 144 T N 0.979 115.491 114.554 -0.069 0.000 2.746 144 T HA -0.097 4.254 4.350 0.001 0.000 0.267 144 T C 1.810 176.428 174.700 -0.137 0.000 1.039 144 T CA 1.189 63.234 62.100 -0.091 0.000 1.142 144 T CB -0.126 68.632 68.868 -0.184 0.000 0.866 144 T HN 0.284 nan 8.240 nan 0.000 0.444 145 R N 0.887 121.282 120.500 -0.174 0.000 2.081 145 R HA -0.070 4.271 4.340 0.001 0.000 0.235 145 R C 2.571 178.846 176.300 -0.043 0.000 1.131 145 R CA 1.382 57.398 56.100 -0.140 0.000 0.960 145 R CB -0.235 30.003 30.300 -0.104 0.000 0.856 145 R HN 0.507 nan 8.270 nan 0.000 0.436 146 E N 0.754 120.928 120.200 -0.044 0.000 2.051 146 E HA -0.216 4.134 4.350 0.001 0.000 0.192 146 E C 1.940 178.490 176.600 -0.084 0.000 0.991 146 E CA 1.011 57.380 56.400 -0.052 0.000 0.799 146 E CB 0.005 29.686 29.700 -0.032 0.000 0.748 146 E HN 0.099 nan 8.360 nan 0.000 0.449 147 L N 0.226 121.428 121.223 -0.036 0.000 2.042 147 L HA -0.161 4.180 4.340 0.001 0.000 0.210 147 L C 1.985 178.794 176.870 -0.103 0.000 1.076 147 L CA 1.666 56.467 54.840 -0.065 0.000 0.749 147 L CB -0.595 41.480 42.059 0.026 0.000 0.893 147 L HN 0.118 nan 8.230 nan 0.000 0.432 148 F N -0.106 119.686 119.950 -0.264 0.000 2.146 148 F HA -0.094 4.433 4.527 0.000 0.000 0.298 148 F C 2.519 178.033 175.800 -0.477 0.000 1.096 148 F CA 1.078 58.919 58.000 -0.265 0.000 1.275 148 F CB -1.385 37.547 39.000 -0.114 0.000 1.008 148 F HN 0.197 nan 8.300 nan 0.000 0.480 149 A N 0.083 122.660 122.820 -0.404 0.000 1.865 149 A HA -0.229 4.091 4.320 0.001 0.000 0.217 149 A C 2.285 179.453 177.584 -0.692 0.000 1.191 149 A CA 1.924 53.364 52.037 -0.994 0.000 0.623 149 A CB -0.680 18.019 19.000 -0.502 0.000 0.826 149 A HN 0.335 nan 8.150 nan 0.000 0.444 150 K N -0.123 119.995 120.400 -0.470 0.000 2.057 150 K HA -0.066 4.254 4.320 0.001 0.000 0.206 150 K C 2.362 178.631 176.600 -0.551 0.000 1.050 150 K CA 1.505 57.521 56.287 -0.451 0.000 0.935 150 K CB -0.204 32.010 32.500 -0.477 0.000 0.715 150 K HN 0.446 nan 8.250 nan 0.000 0.439 151 S N 1.390 116.663 115.700 -0.712 0.000 2.368 151 S HA -0.038 4.432 4.470 0.001 0.000 0.224 151 S C 1.848 176.098 174.600 -0.584 0.000 1.029 151 S CA 0.987 58.720 58.200 -0.779 0.000 0.988 151 S CB -0.087 62.567 63.200 -0.911 0.000 0.838 151 S HN 0.203 nan 8.310 nan 0.000 0.462 152 L N 0.234 121.199 121.223 -0.430 0.000 2.477 152 L HA 0.260 4.600 4.340 0.001 0.000 0.220 152 L C 1.372 178.188 176.870 -0.090 0.000 1.106 152 L CA 0.419 55.136 54.840 -0.206 0.000 0.851 152 L CB -0.334 41.718 42.059 -0.013 0.000 0.994 152 L HN 0.518 nan 8.230 nan 0.000 0.462 153 G N 0.291 108.979 108.800 -0.187 0.000 2.288 153 G HA2 -0.252 3.709 3.960 0.001 0.000 0.205 153 G HA3 -0.252 3.709 3.960 0.001 0.000 0.205 153 G C -0.392 174.537 174.900 0.050 0.000 1.071 153 G CA -0.011 45.056 45.100 -0.055 0.000 0.788 153 G HN 0.386 nan 8.290 nan 0.000 0.491 154 Y N -1.818 118.477 120.300 -0.009 0.000 2.597 154 Y HA 0.834 5.384 4.550 0.000 0.000 0.340 154 Y C -0.072 175.828 175.900 0.001 0.000 1.097 154 Y CA -1.469 56.633 58.100 0.003 0.000 1.037 154 Y CB 0.810 39.277 38.460 0.012 0.000 1.305 154 Y HN 0.614 nan 8.280 nan 0.000 0.463 155 S N 2.028 117.869 115.700 0.234 0.000 2.565 155 S HA 0.194 4.665 4.470 0.001 0.000 0.276 155 S C -0.260 174.480 174.600 0.232 0.000 1.326 155 S CA -0.766 57.517 58.200 0.138 0.000 1.045 155 S CB 0.316 63.575 63.200 0.099 0.000 0.918 155 S HN 0.754 nan 8.310 nan 0.000 0.505 156 K N 4.519 124.990 120.400 0.119 0.000 2.383 156 K HA 0.225 4.545 4.320 0.001 0.000 0.286 156 K C -2.300 174.361 176.600 0.102 0.000 1.051 156 K CA -1.493 54.876 56.287 0.137 0.000 0.974 156 K CB 0.051 32.581 32.500 0.050 0.000 0.968 156 K HN 0.428 nan 8.250 nan 0.000 0.475 157 P HA -0.049 nan 4.420 nan 0.000 0.267 157 P C -0.097 177.220 177.300 0.029 0.000 1.201 157 P CA -0.048 63.081 63.100 0.048 0.000 0.775 157 P CB 0.547 32.263 31.700 0.027 0.000 0.854 158 Q N 0.014 119.825 119.800 0.019 0.000 2.280 158 Q HA 0.047 4.387 4.340 0.001 0.000 0.201 158 Q C 0.675 176.677 176.000 0.004 0.000 0.890 158 Q CA 0.382 56.192 55.803 0.011 0.000 0.947 158 Q CB -0.291 28.454 28.738 0.012 0.000 1.081 158 Q HN 0.636 nan 8.270 nan 0.000 0.502 159 T N -1.920 112.636 114.554 0.003 0.000 2.754 159 T HA 0.239 4.589 4.350 0.001 0.000 0.286 159 T C 0.569 175.263 174.700 -0.010 0.000 0.997 159 T CA -0.643 61.456 62.100 -0.002 0.000 0.982 159 T CB 1.315 70.183 68.868 -0.000 0.000 1.027 159 T HN -0.098 nan 8.240 nan 0.000 0.529 160 Q N 0.317 120.111 119.800 -0.009 0.000 2.340 160 Q HA 0.358 4.698 4.340 0.001 0.000 0.249 160 Q C 0.765 176.749 176.000 -0.027 0.000 0.957 160 Q CA -0.115 55.677 55.803 -0.017 0.000 0.882 160 Q CB 1.030 29.765 28.738 -0.005 0.000 1.235 160 Q HN 0.981 nan 8.270 nan 0.000 0.439 161 G N 1.597 110.361 108.800 -0.060 0.000 2.414 161 G HA2 -0.005 3.956 3.960 0.001 0.000 0.236 161 G HA3 -0.005 3.956 3.960 0.001 0.000 0.236 161 G C -0.497 174.359 174.900 -0.073 0.000 1.293 161 G CA -0.055 44.977 45.100 -0.113 0.000 0.869 161 G HN 0.532 nan 8.290 nan 0.000 0.556 162 D N 1.154 121.510 120.400 -0.074 0.000 2.440 162 D HA 0.234 4.875 4.640 0.001 0.000 0.252 162 D C 0.596 176.932 176.300 0.060 0.000 1.180 162 D CA -0.752 53.270 54.000 0.035 0.000 0.894 162 D CB 0.551 41.380 40.800 0.049 0.000 1.111 162 D HN 0.350 nan 8.370 nan 0.000 0.544 163 Y N 3.239 123.602 120.300 0.105 0.000 2.241 163 Y HA -0.105 4.446 4.550 0.000 0.000 0.286 163 Y C 2.128 178.150 175.900 0.204 0.000 1.166 163 Y CA 1.426 59.623 58.100 0.161 0.000 1.203 163 Y CB -0.112 38.445 38.460 0.163 0.000 0.977 163 Y HN 0.643 nan 8.280 nan 0.000 0.529 164 A N 0.436 123.419 122.820 0.273 0.000 2.869 164 A HA -0.246 4.074 4.320 0.001 0.000 0.280 164 A C 1.076 178.721 177.584 0.102 0.000 1.458 164 A CA 1.311 53.418 52.037 0.117 0.000 0.776 164 A CB -2.502 16.483 19.000 -0.025 0.000 1.028 164 A HN 0.802 nan 8.150 nan 0.000 0.547 165 I N -5.117 115.586 120.570 0.220 0.000 4.288 165 I HA 0.551 4.721 4.170 0.001 0.000 0.331 165 I C 1.817 178.080 176.117 0.244 0.000 1.322 165 I CA 0.731 62.175 61.300 0.241 0.000 1.149 165 I CB -0.154 38.097 38.000 0.418 0.000 1.112 165 I HN 0.354 nan 8.210 nan 0.000 0.403 166 A N 2.542 125.494 122.820 0.219 0.000 1.908 166 A HA -0.267 4.053 4.320 0.001 0.000 0.218 166 A C 2.308 179.986 177.584 0.158 0.000 1.181 166 A CA 2.456 54.623 52.037 0.217 0.000 0.627 166 A CB -0.748 18.322 19.000 0.117 0.000 0.818 166 A HN 0.694 nan 8.150 nan 0.000 0.445 167 Q N -0.456 119.392 119.800 0.080 0.000 2.152 167 Q HA -0.264 4.076 4.340 0.001 0.000 0.206 167 Q C 1.677 177.650 176.000 -0.044 0.000 0.985 167 Q CA 2.266 58.082 55.803 0.021 0.000 0.863 167 Q CB -1.146 27.598 28.738 0.010 0.000 0.904 167 Q HN 0.834 nan 8.270 nan 0.000 0.422 168 H N -0.814 118.122 119.070 -0.223 0.000 2.543 168 H HA -0.034 4.523 4.556 0.001 0.000 0.286 168 H C 0.366 175.293 175.328 -0.668 0.000 1.037 168 H CA 1.247 57.017 56.048 -0.464 0.000 1.250 168 H CB 0.048 29.420 29.762 -0.650 0.000 1.373 168 H HN 0.326 nan 8.280 nan 0.000 0.580 169 F N -1.923 117.914 119.950 -0.188 0.000 2.637 169 F HA 0.089 4.617 4.527 0.000 0.000 0.284 169 F C 1.846 177.557 175.800 -0.148 0.000 1.105 169 F CA 0.025 57.891 58.000 -0.224 0.000 1.356 169 F CB -0.558 38.323 39.000 -0.199 0.000 1.096 169 F HN 0.108 nan 8.300 nan 0.000 0.616 170 L N 0.421 121.684 121.223 0.066 0.000 1.978 170 L HA -0.329 4.011 4.340 0.001 0.000 0.235 170 L C 2.509 179.376 176.870 -0.006 0.000 1.094 170 L CA 2.689 57.546 54.840 0.027 0.000 0.814 170 L CB -1.489 40.578 42.059 0.013 0.000 0.911 170 L HN 0.287 nan 8.230 nan 0.000 0.442 171 T N 0.517 115.049 114.554 -0.037 0.000 2.718 171 T HA -0.191 4.159 4.350 0.001 0.000 0.266 171 T C 0.772 175.446 174.700 -0.043 0.000 1.033 171 T CA 1.547 63.620 62.100 -0.044 0.000 1.151 171 T CB -0.601 68.228 68.868 -0.065 0.000 0.853 171 T HN 0.783 nan 8.240 nan 0.000 0.466 179 E N 1.488 121.763 120.200 0.125 0.000 2.028 179 E HA 0.466 4.816 4.350 0.001 0.000 0.275 179 E C -0.741 175.966 176.600 0.178 0.000 1.171 179 E CA -0.396 56.046 56.400 0.070 0.000 1.186 179 E CB -0.276 29.465 29.700 0.067 0.000 1.256 179 E HN 0.735 nan 8.360 nan 0.000 0.474 180 Y N -1.838 118.474 120.300 0.021 0.000 2.788 180 Y HA 0.748 5.298 4.550 0.001 0.000 0.335 180 Y C -1.309 174.626 175.900 0.059 0.000 1.287 180 Y CA -1.586 56.527 58.100 0.022 0.000 1.068 180 Y CB 0.649 39.111 38.460 0.003 0.000 1.340 180 Y HN 0.019 nan 8.280 nan 0.000 0.449 181 A N 0.683 123.635 122.820 0.221 0.000 2.384 181 A HA 0.865 5.185 4.320 0.001 0.000 0.312 181 A C -1.781 175.944 177.584 0.236 0.000 1.113 181 A CA -0.936 51.229 52.037 0.214 0.000 0.779 181 A CB 1.724 20.911 19.000 0.310 0.000 1.307 181 A HN 0.802 nan 8.150 nan 0.000 0.436 182 V N 1.427 121.498 119.914 0.262 0.000 2.588 182 V HA 0.514 4.635 4.120 0.001 0.000 0.304 182 V C -1.478 174.886 176.094 0.450 0.000 1.042 182 V CA -0.391 62.054 62.300 0.242 0.000 0.877 182 V CB 1.463 33.400 31.823 0.190 0.000 0.996 182 V HN 0.683 nan 8.190 nan 0.000 0.425 183 F N 4.991 124.989 119.950 0.081 0.000 2.402 183 F HA 0.554 5.081 4.527 0.000 0.000 0.355 183 F C 0.047 175.790 175.800 -0.094 0.000 1.123 183 F CA -1.571 56.446 58.000 0.027 0.000 1.021 183 F CB 1.466 40.431 39.000 -0.059 0.000 1.160 183 F HN 0.209 nan 8.300 nan 0.000 0.451 184 L N 5.225 126.509 121.223 0.100 0.000 2.270 184 L HA 0.242 4.582 4.340 0.001 0.000 0.286 184 L C 0.900 177.727 176.870 -0.071 0.000 1.059 184 L CA -0.284 54.533 54.840 -0.037 0.000 0.839 184 L CB 0.401 42.441 42.059 -0.031 0.000 1.221 184 L HN 0.693 nan 8.230 nan 0.000 0.431 185 H N 1.121 120.038 119.070 -0.254 0.000 2.595 185 H HA 0.387 4.943 4.556 0.000 0.000 0.265 185 H C 0.726 176.072 175.328 0.031 0.000 0.953 185 H CA 0.035 55.970 56.048 -0.189 0.000 1.197 185 H CB 0.271 29.626 29.762 -0.678 0.000 1.438 185 H HN 0.517 nan 8.280 nan 0.000 0.531 186 A N 1.056 123.563 122.820 -0.523 0.000 2.366 186 A HA 0.547 4.867 4.320 0.001 0.000 0.272 186 A C 0.246 177.729 177.584 -0.169 0.000 1.135 186 A CA 0.392 52.272 52.037 -0.262 0.000 0.804 186 A CB 0.484 19.293 19.000 -0.319 0.000 1.064 186 A HN 0.512 nan 8.150 nan 0.000 0.499 187 T N -0.400 114.064 114.554 -0.149 0.000 2.665 187 T HA 0.497 4.847 4.350 0.001 0.000 0.303 187 T C 1.296 176.019 174.700 0.038 0.000 1.334 187 T CA 0.484 62.495 62.100 -0.148 0.000 1.011 187 T CB 0.731 69.418 68.868 -0.301 0.000 1.573 187 T HN 1.077 nan 8.240 nan 0.000 0.492 188 T N -0.236 114.357 114.554 0.065 0.000 2.837 188 T HA 0.330 4.680 4.350 0.001 0.000 0.248 188 T C 0.776 175.602 174.700 0.210 0.000 1.033 188 T CA 0.036 62.227 62.100 0.150 0.000 1.150 188 T CB -0.103 68.824 68.868 0.099 0.000 0.865 188 T HN 0.387 nan 8.240 nan 0.000 0.425 189 R N 2.422 123.017 120.500 0.159 0.000 2.539 189 R HA 0.306 4.646 4.340 0.001 0.000 0.275 189 R C 0.870 177.349 176.300 0.299 0.000 1.077 189 R CA -0.470 55.735 56.100 0.174 0.000 1.097 189 R CB 0.404 30.771 30.300 0.111 0.000 1.018 189 R HN 0.397 nan 8.270 nan 0.000 0.483 190 D N 1.587 122.124 120.400 0.229 0.000 2.106 190 D HA -0.194 4.446 4.640 0.001 0.000 0.191 190 D C 1.046 177.508 176.300 0.270 0.000 0.997 190 D CA 1.748 55.882 54.000 0.224 0.000 0.834 190 D CB -0.054 40.803 40.800 0.095 0.000 0.956 190 D HN 0.625 nan 8.370 nan 0.000 0.448 191 D N 0.685 121.191 120.400 0.177 0.000 2.378 191 D HA -0.142 4.498 4.640 0.001 0.000 0.222 191 D C 1.129 177.517 176.300 0.146 0.000 0.980 191 D CA 0.539 54.627 54.000 0.146 0.000 0.907 191 D CB -0.191 40.667 40.800 0.098 0.000 0.899 191 D HN 0.218 nan 8.370 nan 0.000 0.527 192 K N -0.114 120.378 120.400 0.155 0.000 2.404 192 K HA 0.057 4.377 4.320 0.001 0.000 0.194 192 K C 0.417 177.031 176.600 0.024 0.000 1.023 192 K CA -0.082 56.236 56.287 0.051 0.000 1.094 192 K CB 0.411 32.903 32.500 -0.014 0.000 0.841 192 K HN 0.351 nan 8.250 nan 0.000 0.523 193 H N -0.753 118.409 119.070 0.153 0.000 2.511 193 H HA 0.041 4.597 4.556 0.001 0.000 0.346 193 H C -0.725 174.796 175.328 0.322 0.000 1.128 193 H CA -0.414 55.783 56.048 0.249 0.000 1.342 193 H CB 0.978 30.882 29.762 0.236 0.000 1.470 193 H HN 0.040 nan 8.280 nan 0.000 0.546 194 W N 4.425 125.884 121.300 0.265 0.000 2.335 194 W HA 0.276 4.936 4.660 0.000 0.000 0.307 194 W C -2.404 174.237 176.519 0.203 0.000 1.117 194 W CA -2.886 54.486 57.345 0.045 0.000 1.228 194 W CB 0.285 29.498 29.460 -0.412 0.000 1.240 194 W HN 0.415 nan 8.180 nan 0.000 0.468 195 P HA -0.154 nan 4.420 nan 0.000 0.261 195 P C 0.785 178.037 177.300 -0.080 0.000 1.165 195 P CA 0.896 63.999 63.100 0.006 0.000 0.759 195 P CB 0.637 32.276 31.700 -0.103 0.000 0.772 196 E N 2.710 122.941 120.200 0.052 0.000 2.108 196 E HA -0.318 4.032 4.350 0.001 0.000 0.203 196 E C 1.715 178.286 176.600 -0.047 0.000 1.022 196 E CA 1.953 58.403 56.400 0.083 0.000 0.823 196 E CB -0.056 29.666 29.700 0.036 0.000 0.744 196 E HN 0.682 nan 8.360 nan 0.000 0.456 197 E N 0.122 120.203 120.200 -0.197 0.000 2.160 197 E HA -0.249 4.102 4.350 0.001 0.000 0.195 197 E C 1.837 178.250 176.600 -0.312 0.000 0.991 197 E CA 1.337 57.592 56.400 -0.242 0.000 0.810 197 E CB -0.283 29.227 29.700 -0.316 0.000 0.742 197 E HN 0.404 nan 8.360 nan 0.000 0.466 198 H N -0.291 118.508 119.070 -0.450 0.000 2.363 198 H HA -0.039 4.517 4.556 0.001 0.000 0.301 198 H C 1.564 176.334 175.328 -0.931 0.000 1.074 198 H CA 1.316 56.843 56.048 -0.868 0.000 1.354 198 H CB -0.622 28.158 29.762 -1.637 0.000 1.397 198 H HN 0.330 nan 8.280 nan 0.000 0.516 199 W N 1.584 122.505 121.300 -0.631 0.000 2.338 199 W HA -0.137 4.523 4.660 0.001 0.000 0.304 199 W C 3.008 179.501 176.519 -0.044 0.000 1.212 199 W CA 1.199 58.407 57.345 -0.229 0.000 1.264 199 W CB -0.087 29.369 29.460 -0.007 0.000 1.142 199 W HN 0.069 nan 8.180 nan 0.000 0.512 200 R N 0.526 121.148 120.500 0.203 0.000 2.073 200 R HA -0.220 4.120 4.340 0.001 0.000 0.234 200 R C 2.093 178.497 176.300 0.174 0.000 1.134 200 R CA 2.018 58.246 56.100 0.214 0.000 0.952 200 R CB -0.403 30.001 30.300 0.173 0.000 0.850 200 R HN 0.028 nan 8.270 nan 0.000 0.433 201 E N 0.562 120.813 120.200 0.085 0.000 2.077 201 E HA -0.198 4.152 4.350 0.001 0.000 0.193 201 E C 1.783 178.448 176.600 0.108 0.000 0.989 201 E CA 1.089 57.545 56.400 0.092 0.000 0.800 201 E CB -0.343 29.389 29.700 0.053 0.000 0.746 201 E HN 0.267 nan 8.360 nan 0.000 0.452 202 L N 0.459 121.751 121.223 0.115 0.000 2.012 202 L HA -0.085 4.255 4.340 0.001 0.000 0.210 202 L C 2.193 179.217 176.870 0.256 0.000 1.073 202 L CA 1.748 56.716 54.840 0.213 0.000 0.748 202 L CB -0.565 41.677 42.059 0.304 0.000 0.891 202 L HN 0.299 nan 8.230 nan 0.000 0.431 203 I N -0.580 120.145 120.570 0.258 0.000 2.286 203 I HA -0.215 3.955 4.170 0.001 0.000 0.248 203 I C 2.442 178.453 176.117 -0.175 0.000 1.115 203 I CA 1.245 62.596 61.300 0.086 0.000 1.392 203 I CB -1.056 36.854 38.000 -0.150 0.000 1.065 203 I HN 0.428 nan 8.210 nan 0.000 0.418 204 G N 0.918 109.628 108.800 -0.150 0.000 2.402 204 G HA2 -0.162 3.798 3.960 0.001 0.000 0.216 204 G HA3 -0.162 3.798 3.960 0.001 0.000 0.216 204 G C 1.686 176.625 174.900 0.066 0.000 1.162 204 G CA 0.283 45.387 45.100 0.006 0.000 0.777 204 G HN 0.271 nan 8.290 nan 0.000 0.539 205 L N -0.203 121.064 121.223 0.074 0.000 2.265 205 L HA 0.068 4.409 4.340 0.001 0.000 0.215 205 L C 2.224 179.109 176.870 0.025 0.000 1.117 205 L CA 0.475 55.353 54.840 0.064 0.000 0.782 205 L CB -0.115 41.995 42.059 0.085 0.000 0.914 205 L HN 0.214 nan 8.230 nan 0.000 0.441 206 L N -1.598 119.628 121.223 0.005 0.000 2.640 206 L HA 0.173 4.513 4.340 0.001 0.000 0.230 206 L C 2.458 179.160 176.870 -0.279 0.000 1.123 206 L CA -0.035 54.764 54.840 -0.069 0.000 0.900 206 L CB -0.244 41.827 42.059 0.019 0.000 1.146 206 L HN 0.091 nan 8.230 nan 0.000 0.484 207 A N 1.747 124.394 122.820 -0.288 0.000 1.881 207 A HA -0.309 4.011 4.320 0.001 0.000 0.219 207 A C 1.821 179.139 177.584 -0.444 0.000 1.215 207 A CA 2.572 54.297 52.037 -0.521 0.000 0.648 207 A CB -0.672 18.339 19.000 0.019 0.000 0.832 207 A HN 0.618 nan 8.150 nan 0.000 0.455 208 D N -0.470 119.813 120.400 -0.196 0.000 2.349 208 D HA -0.022 4.619 4.640 0.001 0.000 0.224 208 D C 1.587 177.805 176.300 -0.137 0.000 1.029 208 D CA 1.135 55.056 54.000 -0.133 0.000 0.879 208 D CB -0.512 40.254 40.800 -0.058 0.000 0.906 208 D HN 0.475 nan 8.370 nan 0.000 0.528 209 S N -0.920 114.673 115.700 -0.178 0.000 2.428 209 S HA 0.186 4.657 4.470 0.001 0.000 0.230 209 S C 2.051 176.576 174.600 -0.124 0.000 1.014 209 S CA 0.592 58.712 58.200 -0.133 0.000 0.957 209 S CB -0.515 62.609 63.200 -0.126 0.000 0.784 209 S HN 0.652 nan 8.310 nan 0.000 0.499 210 G N 0.864 109.564 108.800 -0.166 0.000 2.195 210 G HA2 -0.219 3.741 3.960 0.001 0.000 0.224 210 G HA3 -0.219 3.741 3.960 0.001 0.000 0.224 210 G C 0.054 174.903 174.900 -0.084 0.000 0.990 210 G CA -0.030 45.007 45.100 -0.106 0.000 0.639 210 G HN 0.671 nan 8.290 nan 0.000 0.514 211 I N 1.107 121.607 120.570 -0.118 0.000 2.754 211 I HA 0.496 4.666 4.170 0.001 0.000 0.285 211 I C 0.494 176.620 176.117 0.016 0.000 1.166 211 I CA -0.345 60.927 61.300 -0.047 0.000 1.417 211 I CB 0.356 38.327 38.000 -0.047 0.000 1.382 211 I HN 0.185 nan 8.210 nan 0.000 0.588 212 R N 7.263 127.817 120.500 0.090 0.000 2.494 212 R HA 0.622 4.962 4.340 0.001 0.000 0.305 212 R C -1.235 175.125 176.300 0.100 0.000 0.959 212 R CA -0.615 55.566 56.100 0.135 0.000 0.864 212 R CB 1.720 32.092 30.300 0.121 0.000 1.159 212 R HN 0.542 nan 8.270 nan 0.000 0.446 213 I N 2.635 123.221 120.570 0.027 0.000 2.433 213 I HA 0.350 4.520 4.170 0.001 0.000 0.292 213 I C -0.311 175.725 176.117 -0.133 0.000 1.001 213 I CA -0.777 60.433 61.300 -0.151 0.000 1.119 213 I CB 1.931 39.684 38.000 -0.413 0.000 1.289 213 I HN 0.324 nan 8.210 nan 0.000 0.438 214 K N 6.973 127.317 120.400 -0.093 0.000 2.221 214 K HA 0.654 4.974 4.320 0.001 0.000 0.258 214 K C -1.184 175.407 176.600 -0.015 0.000 0.944 214 K CA -0.662 55.586 56.287 -0.066 0.000 0.823 214 K CB 2.213 34.660 32.500 -0.089 0.000 1.113 214 K HN 0.471 nan 8.250 nan 0.000 0.431 215 L N 5.370 126.602 121.223 0.016 0.000 2.324 215 L HA 0.379 4.720 4.340 0.001 0.000 0.274 215 L C -2.117 174.888 176.870 0.226 0.000 1.012 215 L CA -2.029 52.871 54.840 0.099 0.000 0.859 215 L CB 1.187 43.247 42.059 0.002 0.000 1.224 215 L HN 0.387 nan 8.230 nan 0.000 0.429 216 P HA 0.272 nan 4.420 nan 0.000 0.277 216 P C -1.363 176.130 177.300 0.322 0.000 1.271 216 P CA -0.267 62.948 63.100 0.191 0.000 0.795 216 P CB 1.326 33.045 31.700 0.032 0.000 1.101 217 W N -2.093 119.182 121.300 -0.041 0.000 3.153 217 W HA 0.501 5.161 4.660 0.000 0.000 0.316 217 W C -0.742 175.745 176.519 -0.053 0.000 1.255 217 W CA -0.700 56.604 57.345 -0.068 0.000 1.192 217 W CB 0.527 29.974 29.460 -0.022 0.000 1.400 217 W HN 0.549 nan 8.180 nan 0.000 0.568 218 G N 0.191 109.016 108.800 0.042 0.000 2.780 218 G HA2 0.471 4.431 3.960 0.001 0.000 0.198 218 G HA3 0.471 4.431 3.960 0.001 0.000 0.198 218 G C -0.333 174.592 174.900 0.042 0.000 1.067 218 G CA 0.593 45.642 45.100 -0.086 0.000 0.765 218 G HN 0.793 nan 8.290 nan 0.000 0.581 219 A N -0.028 122.925 122.820 0.221 0.000 2.374 219 A HA 0.769 5.089 4.320 0.001 0.000 0.317 219 A C -1.699 176.120 177.584 0.392 0.000 1.094 219 A CA -1.260 50.956 52.037 0.300 0.000 0.765 219 A CB 1.550 20.738 19.000 0.313 0.000 1.268 219 A HN -0.065 nan 8.150 nan 0.000 0.438 220 P HA -0.323 nan 4.420 nan 0.000 0.222 220 P C 1.118 178.470 177.300 0.086 0.000 1.159 220 P CA 2.478 65.713 63.100 0.226 0.000 0.920 220 P CB -0.215 31.610 31.700 0.208 0.000 0.793 221 H N -0.733 118.364 119.070 0.045 0.000 2.489 221 H HA -0.021 4.535 4.556 0.001 0.000 0.293 221 H C 1.410 176.750 175.328 0.020 0.000 1.066 221 H CA 1.339 57.394 56.048 0.011 0.000 1.305 221 H CB -1.062 28.716 29.762 0.026 0.000 1.386 221 H HN 0.288 nan 8.280 nan 0.000 0.551 222 E N 0.818 120.777 120.200 -0.403 0.000 2.158 222 E HA -0.110 4.241 4.350 0.001 0.000 0.191 222 E C 2.182 178.719 176.600 -0.106 0.000 0.982 222 E CA 0.618 56.922 56.400 -0.161 0.000 0.823 222 E CB 0.143 29.786 29.700 -0.096 0.000 0.766 222 E HN 0.651 nan 8.360 nan 0.000 0.468 223 E N 1.100 121.082 120.200 -0.363 0.000 2.153 223 E HA -0.220 4.130 4.350 0.001 0.000 0.194 223 E C 1.635 177.928 176.600 -0.512 0.000 0.988 223 E CA 0.879 56.733 56.400 -0.910 0.000 0.811 223 E CB 0.229 28.862 29.700 -1.777 0.000 0.746 223 E HN 0.119 nan 8.360 nan 0.000 0.466 224 E N 0.488 120.503 120.200 -0.308 0.000 2.106 224 E HA -0.180 4.171 4.350 0.001 0.000 0.192 224 E C 2.063 178.565 176.600 -0.163 0.000 0.984 224 E CA 0.731 57.011 56.400 -0.199 0.000 0.806 224 E CB -0.268 29.365 29.700 -0.111 0.000 0.750 224 E HN 0.281 nan 8.360 nan 0.000 0.458 225 R N 0.919 121.337 120.500 -0.137 0.000 2.062 225 R HA -0.066 4.274 4.340 0.001 0.000 0.231 225 R C 2.296 178.454 176.300 -0.236 0.000 1.136 225 R CA 1.485 57.507 56.100 -0.130 0.000 0.948 225 R CB -0.286 29.981 30.300 -0.054 0.000 0.845 225 R HN 0.117 nan 8.270 nan 0.000 0.430 226 A N 1.284 123.924 122.820 -0.300 0.000 1.917 226 A HA -0.237 4.084 4.320 0.001 0.000 0.219 226 A C 2.029 179.471 177.584 -0.238 0.000 1.182 226 A CA 1.986 53.814 52.037 -0.349 0.000 0.633 226 A CB -0.474 18.389 19.000 -0.227 0.000 0.819 226 A HN 0.419 nan 8.150 nan 0.000 0.448 227 K N -0.899 119.366 120.400 -0.226 0.000 2.097 227 K HA -0.094 4.226 4.320 0.001 0.000 0.205 227 K C 2.339 178.858 176.600 -0.136 0.000 1.050 227 K CA 1.299 57.481 56.287 -0.176 0.000 0.938 227 K CB -0.154 32.235 32.500 -0.185 0.000 0.718 227 K HN 0.433 nan 8.250 nan 0.000 0.442 228 R N 0.704 121.125 120.500 -0.131 0.000 2.062 228 R HA -0.018 4.322 4.340 0.001 0.000 0.229 228 R C 2.364 178.625 176.300 -0.066 0.000 1.128 228 R CA 1.009 57.052 56.100 -0.096 0.000 0.960 228 R CB -0.434 29.816 30.300 -0.083 0.000 0.855 228 R HN 0.140 nan 8.270 nan 0.000 0.432 229 L N 0.304 121.480 121.223 -0.078 0.000 2.081 229 L HA -0.179 4.162 4.340 0.001 0.000 0.212 229 L C 2.355 179.284 176.870 0.098 0.000 1.080 229 L CA 1.386 56.223 54.840 -0.004 0.000 0.754 229 L CB -0.465 41.518 42.059 -0.128 0.000 0.893 229 L HN 0.266 nan 8.230 nan 0.000 0.433 230 A N -0.940 121.883 122.820 0.005 0.000 2.275 230 A HA -0.034 4.286 4.320 0.001 0.000 0.212 230 A C 1.019 178.582 177.584 -0.034 0.000 1.201 230 A CA -0.244 51.813 52.037 0.034 0.000 0.843 230 A CB -0.324 18.640 19.000 -0.059 0.000 0.873 230 A HN 0.371 nan 8.150 nan 0.000 0.492 231 E N 0.154 120.288 120.200 -0.110 0.000 2.406 231 E HA 0.290 4.640 4.350 0.001 0.000 0.258 231 E C 1.150 177.503 176.600 -0.412 0.000 1.043 231 E CA 0.641 56.918 56.400 -0.205 0.000 0.929 231 E CB -0.200 29.397 29.700 -0.172 0.000 0.969 231 E HN 0.666 nan 8.360 nan 0.000 0.462 232 G N 4.220 112.809 108.800 -0.352 0.000 2.176 232 G HA2 -0.291 3.669 3.960 0.001 0.000 0.253 232 G HA3 -0.291 3.669 3.960 0.001 0.000 0.253 232 G C -0.046 174.562 174.900 -0.487 0.000 0.979 232 G CA 0.101 44.936 45.100 -0.442 0.000 0.641 232 G HN 0.538 nan 8.290 nan 0.000 0.530 233 F N 0.756 120.575 119.950 -0.218 0.000 2.325 233 F HA 0.615 5.142 4.527 0.000 0.000 0.369 233 F C 1.412 176.947 175.800 -0.441 0.000 1.095 233 F CA -0.410 57.316 58.000 -0.456 0.000 1.082 233 F CB 1.593 40.133 39.000 -0.766 0.000 1.289 233 F HN 0.099 nan 8.300 nan 0.000 0.462 234 A N 2.837 125.627 122.820 -0.050 0.000 2.125 234 A HA -0.189 4.131 4.320 0.001 0.000 0.219 234 A C 1.419 179.014 177.584 0.019 0.000 1.156 234 A CA 1.170 53.208 52.037 0.002 0.000 0.671 234 A CB -0.963 18.084 19.000 0.078 0.000 0.794 234 A HN 0.872 nan 8.150 nan 0.000 0.459 235 Y N -2.358 117.985 120.300 0.072 0.000 2.461 235 Y HA 0.560 5.111 4.550 0.001 0.000 0.277 235 Y C -0.163 175.728 175.900 -0.015 0.000 1.182 235 Y CA -0.765 57.346 58.100 0.018 0.000 1.276 235 Y CB -0.556 37.907 38.460 0.005 0.000 1.087 235 Y HN -0.069 nan 8.280 nan 0.000 0.519 236 V N 2.899 122.657 119.914 -0.260 0.000 2.444 236 V HA 0.301 4.422 4.120 0.001 0.000 0.294 236 V C -0.575 175.450 176.094 -0.116 0.000 1.022 236 V CA -1.144 61.038 62.300 -0.196 0.000 0.850 236 V CB 1.487 33.159 31.823 -0.252 0.000 0.992 236 V HN 0.404 nan 8.190 nan 0.000 0.426 237 E N 4.005 124.152 120.200 -0.088 0.000 2.212 237 E HA 0.705 5.056 4.350 0.001 0.000 0.268 237 E C -1.454 175.121 176.600 -0.041 0.000 0.902 237 E CA -0.892 55.470 56.400 -0.064 0.000 0.779 237 E CB 2.316 31.980 29.700 -0.061 0.000 1.172 237 E HN 0.289 nan 8.360 nan 0.000 0.409 238 V N 4.829 124.730 119.914 -0.021 0.000 2.368 238 V HA 0.133 4.254 4.120 0.001 0.000 0.266 238 V C 0.386 176.553 176.094 0.121 0.000 1.045 238 V CA -0.526 61.790 62.300 0.027 0.000 0.899 238 V CB 0.175 31.969 31.823 -0.048 0.000 1.006 238 V HN 0.669 nan 8.190 nan 0.000 0.470 239 L N 8.514 129.844 121.223 0.178 0.000 2.499 239 L HA 0.163 4.503 4.340 0.001 0.000 0.281 239 L C -1.506 175.547 176.870 0.304 0.000 1.234 239 L CA -0.997 53.938 54.840 0.158 0.000 0.839 239 L CB 0.129 42.237 42.059 0.082 0.000 1.104 239 L HN 0.433 nan 8.230 nan 0.000 0.500 240 P HA 0.031 nan 4.420 nan 0.000 0.275 240 P C -1.018 176.260 177.300 -0.036 0.000 1.266 240 P CA -0.658 62.540 63.100 0.164 0.000 0.793 240 P CB 0.595 32.329 31.700 0.058 0.000 1.074 241 K N 0.896 121.214 120.400 -0.137 0.000 2.489 241 K HA 0.167 4.488 4.320 0.001 0.000 0.278 241 K C -0.274 176.082 176.600 -0.407 0.000 1.000 241 K CA 0.534 56.437 56.287 -0.639 0.000 1.012 241 K CB -0.072 32.176 32.500 -0.421 0.000 0.903 241 K HN 0.413 nan 8.250 nan 0.000 0.485 242 M N 2.243 121.557 119.600 -0.477 0.000 2.575 242 M HA 0.169 4.650 4.480 0.001 0.000 0.284 242 M C -0.505 175.681 176.300 -0.190 0.000 1.253 242 M CA -0.897 54.252 55.300 -0.253 0.000 0.861 242 M CB 2.421 34.902 32.600 -0.197 0.000 1.733 242 M HN 0.812 nan 8.290 nan 0.000 0.462 243 S N 0.422 116.071 115.700 -0.085 0.000 2.707 243 S HA 0.363 4.833 4.470 0.001 0.000 0.276 243 S C 0.663 175.282 174.600 0.032 0.000 1.179 243 S CA -0.722 57.465 58.200 -0.022 0.000 0.992 243 S CB 0.976 64.193 63.200 0.028 0.000 1.030 243 S HN 0.723 nan 8.310 nan 0.000 0.554 244 L N 1.077 122.354 121.223 0.090 0.000 2.043 244 L HA -0.076 4.264 4.340 0.001 0.000 0.212 244 L C 2.625 179.682 176.870 0.311 0.000 1.075 244 L CA 2.519 57.467 54.840 0.180 0.000 0.752 244 L CB -1.354 40.821 42.059 0.193 0.000 0.891 244 L HN 1.032 nan 8.230 nan 0.000 0.432 245 E N -1.126 119.304 120.200 0.383 0.000 2.051 245 E HA -0.141 4.210 4.350 0.001 0.000 0.192 245 E C 2.139 178.840 176.600 0.167 0.000 0.991 245 E CA 1.461 58.114 56.400 0.422 0.000 0.799 245 E CB -0.698 29.254 29.700 0.421 0.000 0.748 245 E HN 0.466 nan 8.360 nan 0.000 0.449 246 G N 0.473 109.328 108.800 0.090 0.000 2.433 246 G HA2 -0.275 3.686 3.960 0.001 0.000 0.216 246 G HA3 -0.275 3.686 3.960 0.001 0.000 0.216 246 G C 1.747 176.617 174.900 -0.051 0.000 1.186 246 G CA 0.877 45.983 45.100 0.009 0.000 0.779 246 G HN 0.295 nan 8.290 nan 0.000 0.543 247 V N 1.370 121.252 119.914 -0.053 0.000 2.407 247 V HA -0.045 4.076 4.120 0.001 0.000 0.248 247 V C 3.180 179.190 176.094 -0.139 0.000 1.055 247 V CA 2.447 64.701 62.300 -0.078 0.000 1.049 247 V CB -0.609 31.178 31.823 -0.060 0.000 0.662 247 V HN 0.450 nan 8.190 nan 0.000 0.455 248 A N -0.084 122.619 122.820 -0.195 0.000 1.933 248 A HA -0.256 4.064 4.320 0.001 0.000 0.218 248 A C 2.391 179.500 177.584 -0.791 0.000 1.175 248 A CA 2.011 53.757 52.037 -0.485 0.000 0.628 248 A CB -0.669 17.947 19.000 -0.641 0.000 0.814 248 A HN 0.589 nan 8.150 nan 0.000 0.444 249 R N -0.473 119.663 120.500 -0.607 0.000 2.096 249 R HA -0.078 4.263 4.340 0.001 0.000 0.235 249 R C 1.883 178.049 176.300 -0.223 0.000 1.127 249 R CA 1.637 57.478 56.100 -0.431 0.000 0.968 249 R CB -0.330 29.928 30.300 -0.070 0.000 0.861 249 R HN 0.309 nan 8.270 nan 0.000 0.440 250 V N 1.263 121.094 119.914 -0.138 0.000 2.307 250 V HA -0.233 3.887 4.120 0.001 0.000 0.245 250 V C 2.354 178.477 176.094 0.049 0.000 1.045 250 V CA 1.595 63.894 62.300 -0.003 0.000 1.024 250 V CB -0.345 31.469 31.823 -0.014 0.000 0.651 250 V HN 0.328 nan 8.190 nan 0.000 0.449 251 L N 0.273 121.448 121.223 -0.080 0.000 2.012 251 L HA -0.176 4.164 4.340 0.001 0.000 0.210 251 L C 2.650 179.435 176.870 -0.143 0.000 1.073 251 L CA 1.719 56.505 54.840 -0.091 0.000 0.748 251 L CB -0.799 41.173 42.059 -0.146 0.000 0.891 251 L HN 0.360 nan 8.230 nan 0.000 0.431 252 A N -0.122 122.552 122.820 -0.243 0.000 2.186 252 A HA -0.102 4.219 4.320 0.001 0.000 0.219 252 A C 2.168 179.679 177.584 -0.122 0.000 1.159 252 A CA 1.574 53.484 52.037 -0.213 0.000 0.680 252 A CB -0.858 17.955 19.000 -0.312 0.000 0.787 252 A HN 0.498 nan 8.150 nan 0.000 0.467 253 G N -1.408 107.347 108.800 -0.074 0.000 2.887 253 G HA2 0.423 4.384 3.960 0.001 0.000 0.211 253 G HA3 0.423 4.384 3.960 0.001 0.000 0.211 253 G C 0.623 175.298 174.900 -0.375 0.000 1.152 253 G CA 0.593 45.667 45.100 -0.043 0.000 0.769 253 G HN 0.736 nan 8.290 nan 0.000 0.541 254 A N 0.285 122.842 122.820 -0.438 0.000 2.371 254 A HA 0.593 4.914 4.320 0.001 0.000 0.257 254 A C 1.154 178.539 177.584 -0.333 0.000 1.089 254 A CA -0.336 51.295 52.037 -0.676 0.000 0.794 254 A CB 0.731 19.554 19.000 -0.296 0.000 1.029 254 A HN 0.065 nan 8.150 nan 0.000 0.488 255 K N -0.007 120.235 120.400 -0.264 0.000 2.367 255 K HA 0.216 4.536 4.320 0.001 0.000 0.194 255 K C -1.014 175.660 176.600 0.124 0.000 1.027 255 K CA 0.569 56.814 56.287 -0.069 0.000 1.075 255 K CB 0.052 32.513 32.500 -0.064 0.000 0.845 255 K HN 0.609 nan 8.250 nan 0.000 0.529 256 F N -0.286 119.614 119.950 -0.083 0.000 2.688 256 F HA 0.293 4.820 4.527 0.001 0.000 0.308 256 F C -1.783 174.062 175.800 0.076 0.000 1.117 256 F CA -1.046 56.959 58.000 0.009 0.000 0.976 256 F CB 1.418 40.446 39.000 0.047 0.000 1.291 256 F HN -0.387 nan 8.300 nan 0.000 0.439 257 V N 4.679 124.283 119.914 -0.517 0.000 2.808 257 V HA 0.639 4.760 4.120 0.001 0.000 0.308 257 V C -1.285 174.565 176.094 -0.406 0.000 1.099 257 V CA -0.901 61.259 62.300 -0.233 0.000 0.920 257 V CB 1.821 33.562 31.823 -0.136 0.000 1.014 257 V HN 0.626 nan 8.190 nan 0.000 0.425 258 V N 3.586 123.453 119.914 -0.078 0.000 2.495 258 V HA 0.881 5.001 4.120 0.001 0.000 0.298 258 V C -0.036 176.086 176.094 0.046 0.000 1.031 258 V CA -0.174 62.033 62.300 -0.155 0.000 0.871 258 V CB 1.871 33.505 31.823 -0.315 0.000 0.988 258 V HN 1.113 nan 8.190 nan 0.000 0.432 259 S N 2.986 118.660 115.700 -0.045 0.000 2.596 259 S HA 0.823 5.293 4.470 0.001 0.000 0.270 259 S C -0.632 173.899 174.600 -0.115 0.000 1.155 259 S CA -0.707 57.513 58.200 0.034 0.000 0.827 259 S CB 1.642 64.803 63.200 -0.065 0.000 1.130 259 S HN 1.051 nan 8.310 nan 0.000 0.467 260 V N -1.317 118.571 119.914 -0.043 0.000 3.295 260 V HA 0.596 4.716 4.120 0.001 0.000 0.308 260 V C 0.021 175.927 176.094 -0.312 0.000 1.068 260 V CA -0.614 61.575 62.300 -0.185 0.000 1.062 260 V CB 0.506 32.296 31.823 -0.054 0.000 1.162 260 V HN 0.970 nan 8.190 nan 0.000 0.456 261 D N 1.369 121.535 120.400 -0.391 0.000 2.441 261 D HA 0.381 5.022 4.640 0.001 0.000 0.243 261 D C -0.153 176.036 176.300 -0.184 0.000 1.257 261 D CA 0.694 54.483 54.000 -0.351 0.000 1.027 261 D CB -0.357 40.279 40.800 -0.273 0.000 1.084 261 D HN 0.985 nan 8.370 nan 0.000 0.514 262 T N 0.889 115.325 114.554 -0.197 0.000 2.868 262 T HA 0.518 4.868 4.350 0.001 0.000 0.306 262 T C 1.464 176.114 174.700 -0.082 0.000 1.224 262 T CA -0.182 61.854 62.100 -0.107 0.000 1.012 262 T CB 1.195 70.000 68.868 -0.106 0.000 1.221 262 T HN 0.217 nan 8.240 nan 0.000 0.499 263 G N 1.913 110.718 108.800 0.009 0.000 2.624 263 G HA2 -0.204 3.757 3.960 0.001 0.000 0.221 263 G HA3 -0.204 3.757 3.960 0.001 0.000 0.221 263 G C 1.459 176.355 174.900 -0.006 0.000 1.169 263 G CA 1.470 46.589 45.100 0.032 0.000 0.771 263 G HN 0.715 nan 8.290 nan 0.000 0.598 264 L N 0.610 121.810 121.223 -0.039 0.000 2.187 264 L HA -0.110 4.230 4.340 0.001 0.000 0.213 264 L C 3.108 179.933 176.870 -0.075 0.000 1.100 264 L CA 1.199 56.014 54.840 -0.043 0.000 0.765 264 L CB -0.437 41.593 42.059 -0.048 0.000 0.904 264 L HN 0.416 nan 8.230 nan 0.000 0.437 265 S N -0.875 114.746 115.700 -0.133 0.000 2.359 265 S HA -0.222 4.248 4.470 0.001 0.000 0.224 265 S C 2.040 176.533 174.600 -0.178 0.000 1.035 265 S CA 1.106 59.189 58.200 -0.194 0.000 1.018 265 S CB -0.255 62.761 63.200 -0.307 0.000 0.876 265 S HN 0.469 nan 8.310 nan 0.000 0.448 266 H N 0.580 119.619 119.070 -0.052 0.000 2.387 266 H HA -0.053 4.503 4.556 0.000 0.000 0.299 266 H C 2.157 177.425 175.328 -0.101 0.000 1.099 266 H CA 1.588 57.610 56.048 -0.043 0.000 1.315 266 H CB -0.710 28.963 29.762 -0.148 0.000 1.380 266 H HN 0.370 nan 8.280 nan 0.000 0.513 267 L N 0.848 122.072 121.223 0.001 0.000 2.012 267 L HA -0.140 4.200 4.340 0.001 0.000 0.210 267 L C 2.226 179.033 176.870 -0.106 0.000 1.073 267 L CA 1.833 56.648 54.840 -0.042 0.000 0.748 267 L CB -1.032 41.027 42.059 -0.001 0.000 0.891 267 L HN 0.087 nan 8.230 nan 0.000 0.431 268 T N 0.003 114.498 114.554 -0.099 0.000 2.759 268 T HA -0.180 4.170 4.350 0.001 0.000 0.269 268 T C 1.892 176.520 174.700 -0.121 0.000 1.042 268 T CA 1.362 63.393 62.100 -0.116 0.000 1.140 268 T CB -0.510 68.293 68.868 -0.107 0.000 0.864 268 T HN 0.562 nan 8.240 nan 0.000 0.455 269 A N 1.325 124.088 122.820 -0.096 0.000 1.898 269 A HA 0.210 4.530 4.320 0.001 0.000 0.216 269 A C 2.650 180.075 177.584 -0.264 0.000 1.181 269 A CA 1.696 53.686 52.037 -0.078 0.000 0.620 269 A CB -1.052 17.992 19.000 0.075 0.000 0.819 269 A HN 0.501 nan 8.150 nan 0.000 0.442 270 A N -0.354 122.169 122.820 -0.496 0.000 1.972 270 A HA -0.002 4.318 4.320 0.001 0.000 0.219 270 A C 1.987 179.268 177.584 -0.505 0.000 1.169 270 A CA 1.413 52.770 52.037 -1.133 0.000 0.635 270 A CB -0.523 18.005 19.000 -0.788 0.000 0.810 270 A HN 0.470 nan 8.150 nan 0.000 0.446 271 L N -1.341 119.730 121.223 -0.252 0.000 2.554 271 L HA 0.015 4.355 4.340 0.001 0.000 0.226 271 L C 0.490 177.307 176.870 -0.087 0.000 1.137 271 L CA 0.594 55.353 54.840 -0.134 0.000 0.863 271 L CB -0.352 41.605 42.059 -0.169 0.000 0.985 271 L HN 0.445 nan 8.230 nan 0.000 0.451 272 D N 0.785 121.129 120.400 -0.094 0.000 2.775 272 D HA -0.152 4.488 4.640 0.001 0.000 0.235 272 D C -0.178 176.098 176.300 -0.040 0.000 1.120 272 D CA 0.430 54.408 54.000 -0.038 0.000 0.708 272 D CB -0.116 40.689 40.800 0.007 0.000 1.084 272 D HN 0.111 nan 8.370 nan 0.000 0.434 273 R N 0.226 120.689 120.500 -0.063 0.000 2.532 273 R HA 0.566 4.906 4.340 0.001 0.000 0.295 273 R C -2.423 173.841 176.300 -0.060 0.000 0.968 273 R CA -1.879 54.185 56.100 -0.061 0.000 0.916 273 R CB 0.566 30.813 30.300 -0.088 0.000 1.124 273 R HN 0.057 nan 8.270 nan 0.000 0.463 274 P HA -0.023 nan 4.420 nan 0.000 0.265 274 P C -0.602 176.574 177.300 -0.206 0.000 1.187 274 P CA 0.432 63.514 63.100 -0.030 0.000 0.766 274 P CB 0.449 32.236 31.700 0.144 0.000 0.820 275 N N 2.249 120.823 118.700 -0.211 0.000 2.406 275 N HA 0.285 5.025 4.740 0.001 0.000 0.283 275 N C -1.640 173.755 175.510 -0.191 0.000 1.074 275 N CA -0.482 52.400 53.050 -0.280 0.000 0.916 275 N CB 1.074 39.462 38.487 -0.164 0.000 1.639 275 N HN 0.079 nan 8.380 nan 0.000 0.485 276 I N 2.785 123.201 120.570 -0.256 0.000 2.355 276 I HA 0.267 4.438 4.170 0.001 0.000 0.288 276 I C -0.034 175.975 176.117 -0.180 0.000 0.999 276 I CA -0.264 60.990 61.300 -0.076 0.000 1.163 276 I CB 1.017 39.016 38.000 -0.003 0.000 1.316 276 I HN 0.456 nan 8.210 nan 0.000 0.454 277 T N 5.862 120.317 114.554 -0.165 0.000 2.779 277 T HA 0.420 4.770 4.350 0.001 0.000 0.280 277 T C 0.071 174.454 174.700 -0.528 0.000 0.987 277 T CA -0.513 61.359 62.100 -0.380 0.000 0.966 277 T CB 1.990 70.584 68.868 -0.456 0.000 0.933 277 T HN 0.426 nan 8.240 nan 0.000 0.442 278 V N 2.569 122.082 119.914 -0.668 0.000 2.383 278 V HA 0.625 4.745 4.120 0.001 0.000 0.275 278 V C -1.297 174.419 176.094 -0.630 0.000 1.036 278 V CA -0.725 61.168 62.300 -0.678 0.000 0.889 278 V CB -0.297 30.931 31.823 -0.992 0.000 0.985 278 V HN 0.712 nan 8.190 nan 0.000 0.459 279 Y N 4.157 124.271 120.300 -0.311 0.000 2.387 279 Y HA 0.826 5.376 4.550 0.001 0.000 0.336 279 Y C 1.057 176.861 175.900 -0.160 0.000 1.067 279 Y CA 0.277 58.259 58.100 -0.196 0.000 1.114 279 Y CB 2.351 40.719 38.460 -0.154 0.000 1.208 279 Y HN 0.824 nan 8.280 nan 0.000 0.458 280 G N 1.287 110.115 108.800 0.046 0.000 2.694 280 G HA2 0.142 4.103 3.960 0.001 0.000 0.212 280 G HA3 0.142 4.103 3.960 0.001 0.000 0.212 280 G C -1.751 173.180 174.900 0.052 0.000 2.030 280 G CA -0.471 44.647 45.100 0.031 0.000 0.731 280 G HN 0.440 nan 8.290 nan 0.000 0.795 281 P HA 0.172 nan 4.420 nan 0.000 0.245 281 P C 0.152 177.486 177.300 0.057 0.000 1.212 281 P CA 0.749 63.879 63.100 0.050 0.000 0.774 281 P CB 0.169 31.900 31.700 0.051 0.000 0.999 282 T N -3.857 110.752 114.554 0.092 0.000 2.940 282 T HA 0.547 4.897 4.350 0.001 0.000 0.288 282 T C -0.941 173.807 174.700 0.081 0.000 1.033 282 T CA -0.810 61.356 62.100 0.112 0.000 1.033 282 T CB 1.853 70.824 68.868 0.172 0.000 1.079 282 T HN -0.265 nan 8.240 nan 0.000 0.496 283 D N 1.006 121.410 120.400 0.007 0.000 2.646 283 D HA 0.537 5.177 4.640 0.001 0.000 0.245 283 D C -2.091 174.104 176.300 -0.175 0.000 1.099 283 D CA -1.380 52.542 54.000 -0.131 0.000 0.849 283 D CB 1.705 42.452 40.800 -0.087 0.000 1.448 283 D HN 0.393 nan 8.370 nan 0.000 0.489 294 Q N 0.110 119.917 119.800 0.013 0.000 2.544 294 Q HA 0.524 4.864 4.340 0.001 0.000 0.291 294 Q C -0.754 175.287 176.000 0.068 0.000 1.068 294 Q CA -0.412 55.410 55.803 0.032 0.000 0.785 294 Q CB 2.065 30.819 28.738 0.027 0.000 1.481 294 Q HN 0.225 nan 8.270 nan 0.000 0.430 295 M N 1.096 120.757 119.600 0.102 0.000 2.268 295 M HA 0.500 4.980 4.480 0.001 0.000 0.344 295 M C -0.098 176.358 176.300 0.261 0.000 1.106 295 M CA -1.047 54.381 55.300 0.213 0.000 1.010 295 M CB 1.714 34.471 32.600 0.262 0.000 1.649 295 M HN 0.297 nan 8.290 nan 0.000 0.443 296 V N 0.437 120.506 119.914 0.257 0.000 2.357 296 V HA 0.553 4.673 4.120 0.001 0.000 0.284 296 V C -0.854 175.127 176.094 -0.188 0.000 1.018 296 V CA -0.728 61.655 62.300 0.138 0.000 0.841 296 V CB 1.258 33.045 31.823 -0.060 0.000 0.991 296 V HN 1.072 nan 8.190 nan 0.000 0.437 297 C N 8.067 127.080 119.300 -0.478 0.000 2.206 297 C HA 0.578 5.038 4.460 0.001 0.000 0.324 297 C C 0.683 175.412 174.990 -0.435 0.000 1.120 297 C CA -0.554 57.865 59.018 -0.999 0.000 1.546 297 C CB -0.767 26.175 27.740 -1.331 0.000 2.023 297 C HN 1.038 nan 8.230 nan 0.000 0.448 298 R N 3.813 124.134 120.500 -0.299 0.000 2.441 298 R HA 0.555 4.895 4.340 0.001 0.000 0.284 298 R C 0.389 176.584 176.300 -0.175 0.000 1.070 298 R CA -0.020 55.983 56.100 -0.162 0.000 1.047 298 R CB 1.094 31.320 30.300 -0.123 0.000 1.016 298 R HN 0.830 nan 8.270 nan 0.000 0.477 299 A N 4.543 127.286 122.820 -0.129 0.000 2.302 299 A HA 0.429 4.749 4.320 0.001 0.000 0.285 299 A C -2.160 175.387 177.584 -0.062 0.000 1.105 299 A CA -1.707 50.264 52.037 -0.110 0.000 0.816 299 A CB 0.262 19.212 19.000 -0.084 0.000 1.067 299 A HN 0.410 nan 8.150 nan 0.000 0.489 300 P HA 0.260 nan 4.420 nan 0.000 0.268 300 P C 0.977 178.270 177.300 -0.012 0.000 1.204 300 P CA 1.764 64.849 63.100 -0.026 0.000 0.768 300 P CB 0.692 32.381 31.700 -0.018 0.000 0.842 301 G N 3.120 111.915 108.800 -0.009 0.000 2.180 301 G HA2 -0.382 3.578 3.960 0.001 0.000 0.263 301 G HA3 -0.382 3.578 3.960 0.001 0.000 0.263 301 G C 0.509 175.410 174.900 0.003 0.000 0.989 301 G CA 0.547 45.647 45.100 -0.000 0.000 0.692 301 G HN 0.795 nan 8.290 nan 0.000 0.526 302 N N -0.814 117.883 118.700 -0.005 0.000 2.741 302 N HA -0.209 4.532 4.740 0.001 0.000 0.250 302 N C 0.094 175.614 175.510 0.017 0.000 1.115 302 N CA 1.201 54.251 53.050 0.001 0.000 0.724 302 N CB -0.584 37.905 38.487 0.004 0.000 1.090 302 N HN 1.072 nan 8.380 nan 0.000 0.558 303 E N 0.151 120.363 120.200 0.020 0.000 2.244 303 E HA 0.300 4.650 4.350 0.001 0.000 0.260 303 E C 0.557 177.191 176.600 0.058 0.000 0.884 303 E CA -0.798 55.629 56.400 0.045 0.000 0.777 303 E CB 1.181 30.912 29.700 0.050 0.000 1.197 303 E HN 0.103 nan 8.360 nan 0.000 0.416 304 L N 2.199 123.473 121.223 0.085 0.000 2.263 304 L HA -0.189 4.151 4.340 0.001 0.000 0.216 304 L C 1.983 178.997 176.870 0.240 0.000 1.111 304 L CA 1.086 56.017 54.840 0.152 0.000 0.773 304 L CB -0.399 41.792 42.059 0.220 0.000 0.906 304 L HN 0.604 nan 8.230 nan 0.000 0.439 305 S N -0.552 115.261 115.700 0.188 0.000 2.400 305 S HA -0.226 4.244 4.470 0.001 0.000 0.232 305 S C 1.814 176.522 174.600 0.180 0.000 1.025 305 S CA 1.213 59.540 58.200 0.211 0.000 0.993 305 S CB -0.171 63.111 63.200 0.136 0.000 0.808 305 S HN 0.550 nan 8.310 nan 0.000 0.478 306 Q N -0.074 119.780 119.800 0.089 0.000 2.425 306 Q HA 0.185 4.525 4.340 0.001 0.000 0.204 306 Q C -0.143 175.842 176.000 -0.026 0.000 0.933 306 Q CA -0.001 55.824 55.803 0.036 0.000 0.939 306 Q CB 0.004 28.756 28.738 0.024 0.000 1.044 306 Q HN 0.317 nan 8.270 nan 0.000 0.513 307 L N 2.258 123.460 121.223 -0.036 0.000 2.283 307 L HA 0.157 4.497 4.340 0.001 0.000 0.287 307 L C 0.119 176.898 176.870 -0.152 0.000 1.073 307 L CA -0.009 54.798 54.840 -0.054 0.000 0.822 307 L CB 0.762 42.777 42.059 -0.073 0.000 1.186 307 L HN -0.020 nan 8.230 nan 0.000 0.436 308 T N 1.822 116.295 114.554 -0.134 0.000 2.904 308 T HA 0.518 4.869 4.350 0.001 0.000 0.290 308 T C 1.288 176.046 174.700 0.096 0.000 1.018 308 T CA -0.205 61.812 62.100 -0.139 0.000 1.075 308 T CB 1.403 70.256 68.868 -0.025 0.000 0.986 308 T HN 0.698 nan 8.240 nan 0.000 0.523 309 A N 1.691 124.576 122.820 0.108 0.000 1.972 309 A HA -0.107 4.213 4.320 0.001 0.000 0.219 309 A C 2.345 180.026 177.584 0.161 0.000 1.169 309 A CA 1.487 53.656 52.037 0.220 0.000 0.635 309 A CB -0.998 18.060 19.000 0.097 0.000 0.810 309 A HN 0.972 nan 8.150 nan 0.000 0.446 310 N N 0.616 119.377 118.700 0.102 0.000 2.216 310 N HA -0.096 4.644 4.740 0.001 0.000 0.183 310 N C 1.828 177.381 175.510 0.073 0.000 1.017 310 N CA 1.408 54.506 53.050 0.080 0.000 0.861 310 N CB -0.232 38.291 38.487 0.060 0.000 0.986 310 N HN 0.339 nan 8.380 nan 0.000 0.428 311 A N 0.705 123.562 122.820 0.060 0.000 1.969 311 A HA 0.003 4.324 4.320 0.001 0.000 0.218 311 A C 2.483 180.102 177.584 0.058 0.000 1.169 311 A CA 0.974 53.037 52.037 0.044 0.000 0.635 311 A CB -0.554 18.448 19.000 0.004 0.000 0.810 311 A HN 0.186 nan 8.150 nan 0.000 0.445 312 V N 0.129 120.072 119.914 0.048 0.000 2.379 312 V HA -0.222 3.898 4.120 0.001 0.000 0.245 312 V C 2.516 178.688 176.094 0.130 0.000 1.044 312 V CA 2.288 64.600 62.300 0.020 0.000 1.036 312 V CB -0.550 31.206 31.823 -0.112 0.000 0.664 312 V HN 0.724 nan 8.190 nan 0.000 0.453 313 K N -0.077 120.396 120.400 0.122 0.000 2.057 313 K HA -0.240 4.080 4.320 0.001 0.000 0.207 313 K C 2.186 178.840 176.600 0.091 0.000 1.049 313 K CA 1.732 58.085 56.287 0.111 0.000 0.931 313 K CB -0.166 32.390 32.500 0.093 0.000 0.714 313 K HN 0.508 nan 8.250 nan 0.000 0.440 314 Q N -0.644 119.211 119.800 0.092 0.000 2.124 314 Q HA -0.184 4.156 4.340 0.001 0.000 0.202 314 Q C 1.962 178.017 176.000 0.092 0.000 0.977 314 Q CA 1.613 57.460 55.803 0.073 0.000 0.850 314 Q CB -0.177 28.604 28.738 0.072 0.000 0.901 314 Q HN 0.342 nan 8.270 nan 0.000 0.429 315 F N 1.082 121.026 119.950 -0.011 0.000 2.146 315 F HA -0.161 4.367 4.527 0.001 0.000 0.298 315 F C 1.850 177.659 175.800 0.015 0.000 1.096 315 F CA 1.097 59.089 58.000 -0.013 0.000 1.275 315 F CB -0.088 38.886 39.000 -0.044 0.000 1.008 315 F HN -0.049 nan 8.300 nan 0.000 0.480 316 I N 0.165 120.790 120.570 0.090 0.000 2.179 316 I HA -0.297 3.873 4.170 0.001 0.000 0.242 316 I C 2.301 178.374 176.117 -0.073 0.000 1.088 316 I CA 1.769 63.097 61.300 0.046 0.000 1.357 316 I CB -0.627 37.457 38.000 0.140 0.000 1.051 316 I HN 0.169 nan 8.210 nan 0.000 0.409 317 E N 0.445 120.612 120.200 -0.055 0.000 2.077 317 E HA -0.291 4.059 4.350 0.001 0.000 0.193 317 E C 2.095 178.637 176.600 -0.097 0.000 0.989 317 E CA 1.362 57.719 56.400 -0.071 0.000 0.800 317 E CB -0.098 29.578 29.700 -0.040 0.000 0.746 317 E HN 0.458 nan 8.360 nan 0.000 0.452 318 E N 0.518 120.644 120.200 -0.123 0.000 2.150 318 E HA -0.141 4.210 4.350 0.001 0.000 0.193 318 E C 1.154 177.632 176.600 -0.203 0.000 0.985 318 E CA 0.747 57.059 56.400 -0.146 0.000 0.814 318 E CB 0.185 29.799 29.700 -0.144 0.000 0.752 318 E HN 0.139 nan 8.360 nan 0.000 0.466 319 N N -0.146 118.380 118.700 -0.290 0.000 2.235 319 N HA 0.102 4.843 4.740 0.001 0.000 0.209 319 N C 0.989 176.421 175.510 -0.131 0.000 1.122 319 N CA 0.507 53.398 53.050 -0.265 0.000 0.845 319 N CB 0.885 39.096 38.487 -0.458 0.000 1.004 319 N HN 0.143 nan 8.380 nan 0.000 0.499 320 A N 1.524 124.278 122.820 -0.109 0.000 1.892 320 A HA -0.195 4.125 4.320 0.001 0.000 0.218 320 A C 2.094 179.645 177.584 -0.055 0.000 1.188 320 A CA 1.327 53.316 52.037 -0.080 0.000 0.631 320 A CB -0.402 18.542 19.000 -0.094 0.000 0.822 320 A HN 0.280 nan 8.150 nan 0.000 0.447 321 E N -0.660 119.506 120.200 -0.057 0.000 2.049 321 E HA -0.262 4.088 4.350 0.001 0.000 0.198 321 E C 2.172 178.754 176.600 -0.030 0.000 1.007 321 E CA 1.689 58.064 56.400 -0.042 0.000 0.809 321 E CB -0.153 29.522 29.700 -0.042 0.000 0.749 321 E HN 0.665 nan 8.360 nan 0.000 0.450 322 K N 0.425 120.803 120.400 -0.036 0.000 2.032 322 K HA -0.202 4.118 4.320 0.001 0.000 0.209 322 K C 2.088 178.688 176.600 0.000 0.000 1.048 322 K CA 1.452 57.725 56.287 -0.024 0.000 0.927 322 K CB -0.181 32.295 32.500 -0.040 0.000 0.712 322 K HN 0.100 nan 8.250 nan 0.000 0.441 323 A N 0.971 123.803 122.820 0.020 0.000 1.877 323 A HA -0.090 4.230 4.320 0.001 0.000 0.216 323 A C 2.356 179.977 177.584 0.061 0.000 1.186 323 A CA 1.934 54.019 52.037 0.079 0.000 0.620 323 A CB -0.901 18.216 19.000 0.195 0.000 0.822 323 A HN 0.525 nan 8.150 nan 0.000 0.443 324 A N -1.460 121.375 122.820 0.024 0.000 2.015 324 A HA -0.055 4.265 4.320 0.001 0.000 0.219 324 A C 1.933 179.519 177.584 0.004 0.000 1.163 324 A CA 1.639 53.680 52.037 0.006 0.000 0.646 324 A CB -0.471 18.517 19.000 -0.019 0.000 0.806 324 A HN 0.381 nan 8.150 nan 0.000 0.448 325 M N -0.416 119.185 119.600 0.002 0.000 2.703 325 M HA 0.084 4.564 4.480 0.001 0.000 0.253 325 M C 0.169 176.471 176.300 0.004 0.000 1.060 325 M CA 1.068 56.368 55.300 -0.001 0.000 1.059 325 M CB -1.235 31.363 32.600 -0.004 0.000 1.399 325 M HN 0.380 nan 8.290 nan 0.000 0.526 326 I N 0.000 120.576 120.570 0.010 0.000 2.984 326 I HA 0.000 4.170 4.170 0.001 0.000 0.288 326 I CA 0.000 61.306 61.300 0.010 0.000 1.566 326 I CB 0.000 38.007 38.000 0.011 0.000 1.214 326 I HN 0.000 nan 8.210 nan 0.000 0.494