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 3ip4_1_B DATA FIRST_RESID 1 DATA SEQUENCE MHFETVIGLE VHVELKTDSK MFSPSPAHFG AEPNSNTNVI DLAYPGVLPV DATA SEQUENCE VNKRAVDWAM RAAMALNMEI ATESKFDRKN YFYPDNPKAY QISQFDQPIG DATA SEQUENCE ENGYIDIEVD GETKRIGITR LHMEEDAGKS THKGEYSLVD LNRQGTPLIE DATA SEQUENCE IVSEPDIRSP KEAYAYLEKL RSIIQYTGVS DVKMEEGSLR CDANISLRPY DATA SEQUENCE GQEKFGTKAE LKNLNSFNYV RKGLEYEEKR QEEELLNGGE IGQETRRFDE DATA SEQUENCE STGKTILMRV KEGSDDYRYF PEPDIVPLYI DDAWKERVRQ TIPELPDERK DATA SEQUENCE AKYVNELGLP AYDAHVLTLT KEMSDFFEST IEHGADVKLT SNWLMGGVNE DATA SEQUENCE YLNKNQVELL DTKLTPENLA GMIKLIEDGT MSSKIAKKVF PELAAKGGNA DATA SEQUENCE KQIMEDNGLV QISDEATLLK FVNEALDNNE QSVEDYKNGK GKAMGFLVGQ DATA SEQUENCE IMKASKGQAN PQLVNQLLKQ ELDKRLEHHH HH 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 0.000 176.568 176.300 0.447 0.000 1.140 1 M CA 0.000 55.449 55.300 0.248 0.000 0.988 1 M CB 0.000 32.714 32.600 0.189 0.000 1.302 2 H N 1.395 120.569 119.070 0.172 0.000 2.467 2 H HA 0.813 5.381 4.556 0.020 0.000 0.331 2 H C -1.302 174.147 175.328 0.201 0.000 1.120 2 H CA -0.548 55.592 56.048 0.153 0.000 1.270 2 H CB 0.699 30.601 29.762 0.234 0.000 1.466 2 H HN 0.521 nan 8.280 nan 0.000 0.504 3 F N -1.218 118.759 119.950 0.044 0.000 2.613 3 F HA 0.478 5.021 4.527 0.026 0.000 0.314 3 F C -0.228 175.165 175.800 -0.678 0.000 1.075 3 F CA -1.305 56.424 58.000 -0.451 0.000 0.945 3 F CB 1.382 40.244 39.000 -0.230 0.000 1.310 3 F HN 0.376 nan 8.300 nan 0.000 0.467 4 E N 0.878 120.671 120.200 -0.679 0.000 2.174 4 E HA 0.359 4.721 4.350 0.020 0.000 0.282 4 E C -1.141 175.460 176.600 0.002 0.000 0.992 4 E CA -0.624 55.555 56.400 -0.368 0.000 0.803 4 E CB 1.386 30.857 29.700 -0.383 0.000 1.090 4 E HN 0.752 nan 8.360 nan 0.000 0.396 5 T N 4.005 118.615 114.554 0.093 0.000 2.727 5 T HA 0.243 4.605 4.350 0.020 0.000 0.298 5 T C -0.490 174.281 174.700 0.117 0.000 0.942 5 T CA -0.471 61.719 62.100 0.149 0.000 0.997 5 T CB 0.683 69.640 68.868 0.149 0.000 0.917 5 T HN 0.216 nan 8.240 nan 0.000 0.487 6 V N 6.211 126.219 119.914 0.158 0.000 2.370 6 V HA 0.510 4.642 4.120 0.020 0.000 0.283 6 V C 0.007 176.138 176.094 0.061 0.000 1.023 6 V CA -0.674 61.705 62.300 0.133 0.000 0.857 6 V CB 0.938 32.908 31.823 0.245 0.000 0.985 6 V HN 0.782 nan 8.190 nan 0.000 0.443 7 I N 3.532 124.110 120.570 0.012 0.000 2.608 7 I HA 0.784 4.967 4.170 0.020 0.000 0.295 7 I C 0.440 176.508 176.117 -0.080 0.000 1.049 7 I CA -0.440 60.845 61.300 -0.025 0.000 1.063 7 I CB 2.395 40.382 38.000 -0.021 0.000 1.248 7 I HN 0.709 nan 8.210 nan 0.000 0.424 8 G N 5.943 114.689 108.800 -0.089 0.000 2.591 8 G HA2 0.772 4.744 3.960 0.020 0.000 0.306 8 G HA3 0.772 4.744 3.960 0.020 0.000 0.306 8 G C -1.382 173.446 174.900 -0.120 0.000 1.334 8 G CA -0.499 44.526 45.100 -0.126 0.000 0.981 8 G HN 0.396 nan 8.290 nan 0.000 0.491 9 L N 0.895 122.019 121.223 -0.166 0.000 2.362 9 L HA 0.516 4.868 4.340 0.020 0.000 0.275 9 L C -0.241 176.600 176.870 -0.047 0.000 0.998 9 L CA -0.756 54.027 54.840 -0.095 0.000 0.820 9 L CB 2.608 44.607 42.059 -0.099 0.000 1.270 9 L HN 0.581 nan 8.230 nan 0.000 0.415 10 E N 2.905 123.094 120.200 -0.017 0.000 2.073 10 E HA 0.458 4.820 4.350 0.020 0.000 0.269 10 E C -1.484 175.095 176.600 -0.035 0.000 0.917 10 E CA -0.517 55.862 56.400 -0.035 0.000 0.757 10 E CB 1.634 31.337 29.700 0.005 0.000 1.111 10 E HN 0.310 nan 8.360 nan 0.000 0.410 11 V N 4.321 124.175 119.914 -0.100 0.000 2.547 11 V HA 0.344 4.476 4.120 0.020 0.000 0.299 11 V C -0.751 175.185 176.094 -0.263 0.000 1.040 11 V CA -0.669 61.586 62.300 -0.076 0.000 0.913 11 V CB 1.599 33.410 31.823 -0.021 0.000 0.992 11 V HN 0.710 nan 8.190 nan 0.000 0.449 12 H N 1.491 120.568 119.070 0.011 0.000 2.538 12 H HA 0.731 5.297 4.556 0.017 0.000 0.353 12 H C -0.879 174.464 175.328 0.025 0.000 1.109 12 H CA -0.478 55.576 56.048 0.010 0.000 1.192 12 H CB 2.059 31.837 29.762 0.027 0.000 1.555 12 H HN 0.413 nan 8.280 nan 0.000 0.518 13 V N 3.090 123.076 119.914 0.119 0.000 2.531 13 V HA 0.192 4.324 4.120 0.020 0.000 0.301 13 V C -0.291 175.871 176.094 0.114 0.000 1.034 13 V CA -0.906 61.449 62.300 0.093 0.000 0.865 13 V CB 1.764 33.614 31.823 0.044 0.000 0.995 13 V HN 0.793 nan 8.190 nan 0.000 0.424 14 E N 4.082 124.349 120.200 0.113 0.000 2.194 14 E HA 0.341 4.703 4.350 0.020 0.000 0.284 14 E C -1.062 175.619 176.600 0.135 0.000 1.035 14 E CA -0.762 55.712 56.400 0.122 0.000 0.836 14 E CB 1.380 31.150 29.700 0.117 0.000 1.070 14 E HN 0.274 nan 8.360 nan 0.000 0.401 15 L N 3.797 125.118 121.223 0.163 0.000 2.349 15 L HA 0.057 4.409 4.340 0.020 0.000 0.275 15 L C 0.905 177.931 176.870 0.260 0.000 1.115 15 L CA 0.118 55.113 54.840 0.258 0.000 0.820 15 L CB 0.508 42.738 42.059 0.285 0.000 1.135 15 L HN 0.462 nan 8.230 nan 0.000 0.445 16 K N 1.011 121.638 120.400 0.378 0.000 3.001 16 K HA 0.213 4.545 4.320 0.020 0.000 0.257 16 K C 0.081 176.856 176.600 0.293 0.000 1.290 16 K CA -0.410 56.048 56.287 0.286 0.000 1.252 16 K CB -0.564 32.056 32.500 0.199 0.000 1.656 16 K HN 0.647 nan 8.250 nan 0.000 0.351 17 T N -2.085 112.521 114.554 0.087 0.000 2.754 17 T HA 0.092 4.454 4.350 0.020 0.000 0.286 17 T C 0.577 175.241 174.700 -0.060 0.000 0.997 17 T CA -0.497 61.498 62.100 -0.176 0.000 0.982 17 T CB 1.014 69.705 68.868 -0.295 0.000 1.027 17 T HN 0.146 nan 8.240 nan 0.000 0.529 18 D N 0.486 120.831 120.400 -0.093 0.000 2.137 18 D HA 0.050 4.702 4.640 0.020 0.000 0.202 18 D C 1.340 177.633 176.300 -0.012 0.000 0.970 18 D CA 1.113 55.094 54.000 -0.031 0.000 0.837 18 D CB -0.131 40.646 40.800 -0.039 0.000 0.981 18 D HN 0.703 nan 8.370 nan 0.000 0.475 19 S N -0.593 115.078 115.700 -0.048 0.000 2.689 19 S HA 0.478 4.960 4.470 0.020 0.000 0.306 19 S C 0.084 174.656 174.600 -0.046 0.000 1.104 19 S CA -0.981 57.200 58.200 -0.033 0.000 0.973 19 S CB 2.563 65.735 63.200 -0.046 0.000 1.121 19 S HN -0.188 nan 8.310 nan 0.000 0.523 20 K N -0.168 120.212 120.400 -0.033 0.000 2.156 20 K HA 0.136 4.468 4.320 0.020 0.000 0.242 20 K C 1.108 177.625 176.600 -0.138 0.000 1.033 20 K CA -0.379 55.878 56.287 -0.050 0.000 0.878 20 K CB 0.022 32.511 32.500 -0.017 0.000 1.057 20 K HN 0.634 nan 8.250 nan 0.000 0.505 21 M N 0.241 119.707 119.600 -0.224 0.000 2.099 21 M HA -0.057 4.435 4.480 0.020 0.000 0.262 21 M C 0.530 176.394 176.300 -0.728 0.000 1.067 21 M CA 1.963 56.934 55.300 -0.548 0.000 1.124 21 M CB 0.181 32.306 32.600 -0.792 0.000 1.353 21 M HN 0.547 nan 8.290 nan 0.000 0.410 22 F N -1.144 118.766 119.950 -0.066 0.000 2.724 22 F HA 0.459 4.997 4.527 0.018 0.000 0.310 22 F C 0.369 176.132 175.800 -0.062 0.000 1.107 22 F CA -0.451 57.494 58.000 -0.091 0.000 1.218 22 F CB 0.095 39.029 39.000 -0.110 0.000 1.042 22 F HN 0.054 nan 8.300 nan 0.000 0.540 23 S N 0.954 116.685 115.700 0.051 0.000 2.549 23 S HA 0.465 4.947 4.470 0.020 0.000 0.280 23 S C -2.271 172.324 174.600 -0.008 0.000 1.109 23 S CA -1.415 56.801 58.200 0.026 0.000 0.905 23 S CB 1.917 65.133 63.200 0.026 0.000 1.081 23 S HN -0.110 nan 8.310 nan 0.000 0.477 24 P HA 0.099 nan 4.420 nan 0.000 0.249 24 P C 0.351 177.643 177.300 -0.013 0.000 1.229 24 P CA 0.043 63.133 63.100 -0.017 0.000 0.788 24 P CB -0.279 31.411 31.700 -0.016 0.000 1.072 25 S N 0.591 116.286 115.700 -0.008 0.000 2.584 25 S HA 0.276 4.758 4.470 0.020 0.000 0.270 25 S C -2.495 172.115 174.600 0.017 0.000 1.346 25 S CA -1.271 56.930 58.200 0.000 0.000 1.018 25 S CB -0.853 62.343 63.200 -0.006 0.000 0.899 25 S HN -0.034 nan 8.310 nan 0.000 0.542 26 P HA 0.214 nan 4.420 nan 0.000 0.268 26 P C 0.153 177.521 177.300 0.113 0.000 1.205 26 P CA -0.059 63.085 63.100 0.072 0.000 0.771 26 P CB 0.418 32.173 31.700 0.091 0.000 0.858 27 A N 2.420 125.313 122.820 0.122 0.000 2.072 27 A HA -0.057 4.275 4.320 0.020 0.000 0.216 27 A C 0.698 178.447 177.584 0.275 0.000 1.156 27 A CA 1.244 53.378 52.037 0.162 0.000 0.701 27 A CB -0.898 18.165 19.000 0.105 0.000 0.816 27 A HN 0.622 nan 8.150 nan 0.000 0.458 28 H N -0.656 118.484 119.070 0.116 0.000 2.459 28 H HA 0.553 5.121 4.556 0.020 0.000 0.332 28 H C -0.735 174.662 175.328 0.116 0.000 1.094 28 H CA -1.450 54.618 56.048 0.034 0.000 1.224 28 H CB 0.556 30.301 29.762 -0.029 0.000 1.449 28 H HN 0.246 nan 8.280 nan 0.000 0.484 29 F N 1.656 121.364 119.950 -0.402 0.000 2.631 29 F HA 0.815 5.354 4.527 0.019 0.000 0.328 29 F C 0.494 176.098 175.800 -0.326 0.000 1.067 29 F CA -0.820 57.022 58.000 -0.264 0.000 0.969 29 F CB 0.544 39.465 39.000 -0.132 0.000 1.332 29 F HN 0.575 nan 8.300 nan 0.000 0.490 30 G N -0.427 108.400 108.800 0.045 0.000 2.695 30 G HA2 0.485 4.457 3.960 0.020 0.000 0.213 30 G HA3 0.485 4.457 3.960 0.020 0.000 0.213 30 G C 0.342 175.296 174.900 0.090 0.000 1.406 30 G CA -0.468 44.625 45.100 -0.012 0.000 1.049 30 G HN 1.027 nan 8.290 nan 0.000 0.573 31 A N -1.390 121.464 122.820 0.057 0.000 2.030 31 A HA 0.265 4.597 4.320 0.020 0.000 0.215 31 A C 1.186 178.815 177.584 0.074 0.000 1.164 31 A CA 0.543 52.622 52.037 0.071 0.000 0.697 31 A CB -0.311 18.712 19.000 0.037 0.000 0.827 31 A HN 0.569 nan 8.150 nan 0.000 0.457 32 E N 1.537 121.772 120.200 0.059 0.000 2.328 32 E HA 0.177 4.539 4.350 0.020 0.000 0.265 32 E C -2.493 174.126 176.600 0.032 0.000 1.057 32 E CA -2.115 54.309 56.400 0.039 0.000 0.916 32 E CB 0.472 30.189 29.700 0.027 0.000 0.993 32 E HN 0.154 nan 8.360 nan 0.000 0.446 33 P HA -0.062 nan 4.420 nan 0.000 0.266 33 P C -0.846 176.439 177.300 -0.025 0.000 1.195 33 P CA 0.189 63.285 63.100 -0.006 0.000 0.768 33 P CB 0.394 32.097 31.700 0.005 0.000 0.838 34 N N 0.386 119.050 118.700 -0.060 0.000 2.716 34 N HA -0.164 4.588 4.740 0.020 0.000 0.250 34 N C 0.325 175.808 175.510 -0.044 0.000 1.033 34 N CA 1.377 54.390 53.050 -0.061 0.000 0.727 34 N CB -1.337 37.127 38.487 -0.038 0.000 0.950 34 N HN 0.548 nan 8.380 nan 0.000 0.541 35 S N -2.165 113.512 115.700 -0.039 0.000 2.523 35 S HA 0.124 4.606 4.470 0.020 0.000 0.217 35 S C 0.660 175.250 174.600 -0.016 0.000 0.996 35 S CA -0.202 57.988 58.200 -0.016 0.000 0.921 35 S CB 0.522 63.726 63.200 0.006 0.000 0.829 35 S HN 0.302 nan 8.310 nan 0.000 0.495 36 N N 2.506 121.181 118.700 -0.042 0.000 2.699 36 N HA 0.271 5.023 4.740 0.020 0.000 0.317 36 N C -0.526 174.947 175.510 -0.062 0.000 1.661 36 N CA 0.106 53.137 53.050 -0.032 0.000 0.979 36 N CB 0.765 39.246 38.487 -0.011 0.000 1.329 36 N HN 0.544 nan 8.380 nan 0.000 0.497 37 T N -2.047 112.474 114.554 -0.055 0.000 2.865 37 T HA 0.698 5.060 4.350 0.020 0.000 0.294 37 T C -0.611 174.054 174.700 -0.058 0.000 1.119 37 T CA -0.832 61.233 62.100 -0.059 0.000 1.007 37 T CB 1.848 70.677 68.868 -0.064 0.000 1.225 37 T HN 0.261 nan 8.240 nan 0.000 0.515 38 N N -0.856 117.805 118.700 -0.064 0.000 2.902 38 N HA 0.409 5.161 4.740 0.020 0.000 0.268 38 N C 1.268 176.711 175.510 -0.113 0.000 1.450 38 N CA -0.424 52.574 53.050 -0.087 0.000 0.819 38 N CB 0.499 38.948 38.487 -0.063 0.000 1.540 38 N HN 0.740 nan 8.380 nan 0.000 0.545 39 V N -1.920 117.891 119.914 -0.171 0.000 2.568 39 V HA -0.137 3.995 4.120 0.020 0.000 0.253 39 V C 1.785 177.858 176.094 -0.034 0.000 1.072 39 V CA 1.391 63.564 62.300 -0.212 0.000 1.084 39 V CB -1.159 30.499 31.823 -0.275 0.000 0.676 39 V HN 0.639 nan 8.190 nan 0.000 0.469 40 I N 0.912 121.466 120.570 -0.028 0.000 2.163 40 I HA -0.148 4.034 4.170 0.020 0.000 0.240 40 I C 2.510 178.623 176.117 -0.007 0.000 1.081 40 I CA 1.973 63.272 61.300 -0.002 0.000 1.353 40 I CB -0.656 37.346 38.000 0.003 0.000 1.054 40 I HN 0.260 nan 8.210 nan 0.000 0.407 41 D N 1.077 121.468 120.400 -0.015 0.000 2.182 41 D HA -0.138 4.514 4.640 0.020 0.000 0.201 41 D C 2.101 178.389 176.300 -0.019 0.000 0.986 41 D CA 1.267 55.253 54.000 -0.023 0.000 0.847 41 D CB -0.274 40.505 40.800 -0.034 0.000 0.942 41 D HN 0.351 nan 8.370 nan 0.000 0.467 42 L N 0.095 121.327 121.223 0.016 0.000 2.599 42 L HA 0.175 4.527 4.340 0.020 0.000 0.230 42 L C 0.905 177.840 176.870 0.109 0.000 1.141 42 L CA 0.077 54.967 54.840 0.083 0.000 0.877 42 L CB -0.370 41.790 42.059 0.167 0.000 1.009 42 L HN -0.056 nan 8.230 nan 0.000 0.447 43 A N -1.046 121.801 122.820 0.045 0.000 2.745 43 A HA -0.271 4.061 4.320 0.020 0.000 0.296 43 A C 0.145 177.762 177.584 0.056 0.000 1.500 43 A CA 0.417 52.448 52.037 -0.010 0.000 0.766 43 A CB -2.615 16.321 19.000 -0.107 0.000 1.030 43 A HN 0.346 nan 8.150 nan 0.000 0.489 44 Y N -0.624 119.645 120.300 -0.052 0.000 2.457 44 Y HA 0.375 4.937 4.550 0.020 0.000 0.341 44 Y C -1.462 174.423 175.900 -0.025 0.000 1.240 44 Y CA -0.803 57.276 58.100 -0.034 0.000 1.437 44 Y CB 0.190 38.634 38.460 -0.026 0.000 1.328 44 Y HN 0.293 nan 8.280 nan 0.000 0.588 45 P HA 0.134 nan 4.420 nan 0.000 0.265 45 P C 0.395 177.733 177.300 0.065 0.000 1.193 45 P CA 1.543 64.646 63.100 0.004 0.000 0.765 45 P CB 0.489 32.165 31.700 -0.040 0.000 0.823 46 G N 1.221 110.051 108.800 0.051 0.000 2.199 46 G HA2 -0.227 3.745 3.960 0.020 0.000 0.254 46 G HA3 -0.227 3.745 3.960 0.020 0.000 0.254 46 G C 0.250 175.182 174.900 0.054 0.000 0.982 46 G CA 0.167 45.298 45.100 0.053 0.000 0.632 46 G HN 0.683 nan 8.290 nan 0.000 0.529 47 V N -1.464 118.487 119.914 0.062 0.000 3.133 47 V HA 0.844 4.976 4.120 0.020 0.000 0.305 47 V C 0.479 176.595 176.094 0.036 0.000 1.084 47 V CA -0.969 61.360 62.300 0.047 0.000 1.089 47 V CB 1.647 33.500 31.823 0.050 0.000 1.073 47 V HN 0.357 nan 8.190 nan 0.000 0.477 48 L N 2.607 123.847 121.223 0.027 0.000 2.350 48 L HA 0.744 5.096 4.340 0.020 0.000 0.260 48 L C -2.508 174.373 176.870 0.018 0.000 1.015 48 L CA -1.902 52.952 54.840 0.023 0.000 0.821 48 L CB 2.030 44.103 42.059 0.024 0.000 1.370 48 L HN 0.683 nan 8.230 nan 0.000 0.416 49 P HA 0.415 nan 4.420 nan 0.000 0.290 49 P C -1.252 176.079 177.300 0.051 0.000 1.276 49 P CA -0.423 62.685 63.100 0.014 0.000 0.808 49 P CB 1.614 33.227 31.700 -0.146 0.000 0.966 50 V N 1.498 121.475 119.914 0.105 0.000 2.357 50 V HA 0.267 4.399 4.120 0.020 0.000 0.281 50 V C 0.152 176.301 176.094 0.092 0.000 1.015 50 V CA -1.137 61.209 62.300 0.076 0.000 0.827 50 V CB 1.120 32.966 31.823 0.039 0.000 1.018 50 V HN 0.357 nan 8.190 nan 0.000 0.432 51 V N 4.515 124.490 119.914 0.102 0.000 2.599 51 V HA 0.171 4.303 4.120 0.020 0.000 0.300 51 V C 0.812 176.880 176.094 -0.044 0.000 1.034 51 V CA 0.321 62.631 62.300 0.017 0.000 1.115 51 V CB 1.111 32.938 31.823 0.008 0.000 0.934 51 V HN 1.063 nan 8.190 nan 0.000 0.485 52 N N 5.638 124.251 118.700 -0.145 0.000 2.431 52 N HA 0.039 4.791 4.740 0.020 0.000 0.265 52 N C 0.917 176.387 175.510 -0.066 0.000 1.184 52 N CA 0.404 53.379 53.050 -0.126 0.000 0.943 52 N CB 0.888 39.257 38.487 -0.197 0.000 1.080 52 N HN 0.847 nan 8.380 nan 0.000 0.477 53 K N 3.928 124.302 120.400 -0.043 0.000 2.032 53 K HA -0.164 4.168 4.320 0.020 0.000 0.209 53 K C 1.754 178.341 176.600 -0.022 0.000 1.048 53 K CA 1.055 57.345 56.287 0.005 0.000 0.927 53 K CB 0.058 32.541 32.500 -0.028 0.000 0.712 53 K HN 0.529 nan 8.250 nan 0.000 0.441 54 R N 0.124 120.525 120.500 -0.165 0.000 2.096 54 R HA -0.107 4.245 4.340 0.020 0.000 0.235 54 R C 2.112 178.173 176.300 -0.398 0.000 1.127 54 R CA 1.266 57.150 56.100 -0.360 0.000 0.968 54 R CB -0.253 29.680 30.300 -0.610 0.000 0.861 54 R HN 0.275 nan 8.270 nan 0.000 0.440 55 A N 0.275 122.941 122.820 -0.256 0.000 1.908 55 A HA -0.128 4.204 4.320 0.020 0.000 0.218 55 A C 2.227 179.853 177.584 0.069 0.000 1.181 55 A CA 1.750 53.724 52.037 -0.105 0.000 0.627 55 A CB -0.585 18.349 19.000 -0.110 0.000 0.818 55 A HN 0.225 nan 8.150 nan 0.000 0.445 56 V N 0.591 120.572 119.914 0.112 0.000 2.295 56 V HA -0.238 3.894 4.120 0.020 0.000 0.246 56 V C 2.193 178.407 176.094 0.200 0.000 1.049 56 V CA 2.249 64.666 62.300 0.194 0.000 1.024 56 V CB -0.874 31.134 31.823 0.308 0.000 0.648 56 V HN 0.488 nan 8.190 nan 0.000 0.447 57 D N -0.946 119.613 120.400 0.264 0.000 2.123 57 D HA -0.189 4.463 4.640 0.020 0.000 0.196 57 D C 1.921 178.443 176.300 0.370 0.000 0.992 57 D CA 1.288 55.487 54.000 0.331 0.000 0.833 57 D CB -0.265 40.746 40.800 0.352 0.000 0.954 57 D HN 0.528 nan 8.370 nan 0.000 0.455 58 W N 1.408 122.749 121.300 0.068 0.000 2.388 58 W HA 0.119 4.790 4.660 0.019 0.000 0.294 58 W C 2.532 179.058 176.519 0.013 0.000 1.212 58 W CA 0.501 57.867 57.345 0.035 0.000 1.271 58 W CB -1.111 28.369 29.460 0.032 0.000 1.126 58 W HN -0.044 nan 8.180 nan 0.000 0.535 59 A N -0.303 122.663 122.820 0.243 0.000 1.898 59 A HA -0.190 4.142 4.320 0.020 0.000 0.216 59 A C 2.046 179.657 177.584 0.045 0.000 1.181 59 A CA 1.874 53.982 52.037 0.119 0.000 0.620 59 A CB -0.771 18.290 19.000 0.103 0.000 0.819 59 A HN 0.205 nan 8.150 nan 0.000 0.442 60 M N -1.492 118.127 119.600 0.031 0.000 2.117 60 M HA -0.143 4.349 4.480 0.020 0.000 0.262 60 M C 2.400 178.684 176.300 -0.027 0.000 1.065 60 M CA 1.917 57.188 55.300 -0.048 0.000 1.114 60 M CB -0.268 32.264 32.600 -0.114 0.000 1.361 60 M HN 0.469 nan 8.290 nan 0.000 0.408 61 R N 0.433 120.948 120.500 0.025 0.000 2.073 61 R HA -0.124 4.228 4.340 0.020 0.000 0.234 61 R C 2.179 178.453 176.300 -0.043 0.000 1.134 61 R CA 1.732 57.829 56.100 -0.004 0.000 0.952 61 R CB -0.299 30.001 30.300 0.001 0.000 0.850 61 R HN 0.360 nan 8.270 nan 0.000 0.433 62 A N 0.553 123.351 122.820 -0.036 0.000 1.902 62 A HA -0.113 4.219 4.320 0.020 0.000 0.217 62 A C 2.358 179.896 177.584 -0.076 0.000 1.181 62 A CA 1.725 53.726 52.037 -0.061 0.000 0.623 62 A CB -0.911 18.065 19.000 -0.039 0.000 0.818 62 A HN 0.539 nan 8.150 nan 0.000 0.443 63 A N -0.455 122.325 122.820 -0.066 0.000 1.877 63 A HA -0.152 4.180 4.320 0.020 0.000 0.216 63 A C 2.279 179.803 177.584 -0.101 0.000 1.186 63 A CA 1.903 53.890 52.037 -0.083 0.000 0.620 63 A CB -0.578 18.375 19.000 -0.078 0.000 0.822 63 A HN 0.544 nan 8.150 nan 0.000 0.443 64 M N -0.545 119.001 119.600 -0.091 0.000 2.117 64 M HA -0.149 4.343 4.480 0.020 0.000 0.262 64 M C 2.478 178.709 176.300 -0.116 0.000 1.065 64 M CA 1.436 56.679 55.300 -0.095 0.000 1.114 64 M CB -0.464 32.092 32.600 -0.072 0.000 1.361 64 M HN 0.468 nan 8.290 nan 0.000 0.408 65 A N 0.179 122.931 122.820 -0.112 0.000 2.070 65 A HA -0.070 4.262 4.320 0.020 0.000 0.220 65 A C 1.843 179.317 177.584 -0.183 0.000 1.159 65 A CA 1.139 53.096 52.037 -0.133 0.000 0.656 65 A CB -0.743 18.187 19.000 -0.117 0.000 0.800 65 A HN 0.503 nan 8.150 nan 0.000 0.453 66 L N -0.446 120.665 121.223 -0.186 0.000 2.685 66 L HA 0.092 4.444 4.340 0.020 0.000 0.233 66 L C -0.123 176.552 176.870 -0.326 0.000 1.173 66 L CA -0.245 54.453 54.840 -0.236 0.000 0.961 66 L CB -0.442 41.513 42.059 -0.173 0.000 1.217 66 L HN 0.409 nan 8.230 nan 0.000 0.478 67 N N 0.067 118.583 118.700 -0.307 0.000 2.725 67 N HA -0.190 4.562 4.740 0.020 0.000 0.249 67 N C -0.019 175.374 175.510 -0.195 0.000 1.103 67 N CA 1.046 53.902 53.050 -0.323 0.000 0.707 67 N CB -1.210 36.843 38.487 -0.724 0.000 1.043 67 N HN 0.429 nan 8.380 nan 0.000 0.553 68 M N 0.540 120.057 119.600 -0.138 0.000 2.368 68 M HA 0.196 4.688 4.480 0.020 0.000 0.311 68 M C 0.674 176.935 176.300 -0.066 0.000 1.168 68 M CA -0.162 55.087 55.300 -0.084 0.000 1.044 68 M CB 0.937 33.488 32.600 -0.083 0.000 1.506 68 M HN -0.061 nan 8.290 nan 0.000 0.475 69 E N 1.667 121.837 120.200 -0.050 0.000 2.259 69 E HA 0.265 4.627 4.350 0.020 0.000 0.281 69 E C -0.978 175.578 176.600 -0.074 0.000 1.037 69 E CA -0.378 55.992 56.400 -0.051 0.000 0.854 69 E CB 0.837 30.515 29.700 -0.037 0.000 1.051 69 E HN 0.293 nan 8.360 nan 0.000 0.409 70 I N 2.665 123.181 120.570 -0.090 0.000 2.342 70 I HA 0.202 4.384 4.170 0.020 0.000 0.291 70 I C 0.758 176.794 176.117 -0.135 0.000 1.010 70 I CA -0.728 60.498 61.300 -0.124 0.000 1.308 70 I CB 0.550 38.460 38.000 -0.150 0.000 1.400 70 I HN 0.519 nan 8.210 nan 0.000 0.488 71 A N 5.064 127.797 122.820 -0.145 0.000 2.507 71 A HA 0.282 4.614 4.320 0.020 0.000 0.235 71 A C 1.154 178.628 177.584 -0.182 0.000 1.070 71 A CA 0.250 52.203 52.037 -0.140 0.000 0.768 71 A CB 0.086 19.005 19.000 -0.136 0.000 1.011 71 A HN 0.852 nan 8.150 nan 0.000 0.502 72 T N 0.793 115.255 114.554 -0.154 0.000 3.046 72 T HA 0.105 4.467 4.350 0.020 0.000 0.242 72 T C 0.434 175.026 174.700 -0.180 0.000 1.018 72 T CA 0.864 62.830 62.100 -0.225 0.000 1.131 72 T CB -0.017 68.755 68.868 -0.161 0.000 0.904 72 T HN 0.751 nan 8.240 nan 0.000 0.459 73 E N 1.502 121.672 120.200 -0.049 0.000 2.133 73 E HA 0.602 4.964 4.350 0.020 0.000 0.274 73 E C -1.059 175.530 176.600 -0.019 0.000 0.930 73 E CA -0.286 56.137 56.400 0.038 0.000 0.770 73 E CB 1.834 31.589 29.700 0.092 0.000 1.104 73 E HN 0.044 nan 8.360 nan 0.000 0.403 74 S N 2.735 118.425 115.700 -0.017 0.000 2.564 74 S HA 0.598 5.080 4.470 0.020 0.000 0.274 74 S C -1.546 173.019 174.600 -0.057 0.000 1.124 74 S CA -0.798 57.353 58.200 -0.081 0.000 0.869 74 S CB 1.022 64.130 63.200 -0.153 0.000 1.105 74 S HN 0.562 nan 8.310 nan 0.000 0.472 75 K N 0.998 121.317 120.400 -0.136 0.000 2.533 75 K HA 0.670 5.002 4.320 0.020 0.000 0.284 75 K C -1.692 174.753 176.600 -0.259 0.000 1.025 75 K CA -0.901 55.349 56.287 -0.063 0.000 0.900 75 K CB 0.635 33.170 32.500 0.058 0.000 1.519 75 K HN 0.357 nan 8.250 nan 0.000 0.432 76 F N 0.478 120.473 119.950 0.074 0.000 2.483 76 F HA 0.462 5.001 4.527 0.019 0.000 0.329 76 F C -0.579 175.227 175.800 0.009 0.000 1.064 76 F CA -0.116 57.918 58.000 0.057 0.000 0.986 76 F CB 1.943 40.973 39.000 0.049 0.000 1.218 76 F HN 0.582 nan 8.300 nan 0.000 0.484 77 D N -0.573 119.928 120.400 0.168 0.000 2.581 77 D HA 0.447 5.099 4.640 0.020 0.000 0.232 77 D C -1.128 175.151 176.300 -0.035 0.000 1.143 77 D CA -0.933 53.095 54.000 0.046 0.000 0.881 77 D CB 1.571 42.446 40.800 0.125 0.000 1.500 77 D HN 0.268 nan 8.370 nan 0.000 0.458 78 R N 1.114 121.418 120.500 -0.327 0.000 2.254 78 R HA 0.340 4.692 4.340 0.020 0.000 0.318 78 R C -0.314 175.788 176.300 -0.331 0.000 1.031 78 R CA -0.670 55.172 56.100 -0.430 0.000 0.905 78 R CB 1.265 30.934 30.300 -1.051 0.000 1.050 78 R HN 0.242 nan 8.270 nan 0.000 0.456 79 K N 3.632 123.919 120.400 -0.189 0.000 2.300 79 K HA 0.146 4.478 4.320 0.020 0.000 0.264 79 K C -0.725 175.828 176.600 -0.079 0.000 1.083 79 K CA -0.454 55.604 56.287 -0.382 0.000 0.958 79 K CB 0.475 32.804 32.500 -0.283 0.000 1.318 79 K HN 0.498 nan 8.250 nan 0.000 0.448 80 N N 4.617 123.275 118.700 -0.069 0.000 2.430 80 N HA 0.109 4.861 4.740 0.020 0.000 0.265 80 N C -1.145 174.534 175.510 0.282 0.000 1.100 80 N CA 0.136 53.218 53.050 0.054 0.000 0.961 80 N CB 0.696 39.190 38.487 0.012 0.000 1.075 80 N HN 0.528 nan 8.380 nan 0.000 0.478 81 Y N -0.342 119.959 120.300 0.001 0.000 2.521 81 Y HA 0.449 5.018 4.550 0.032 0.000 0.326 81 Y C -1.941 173.955 175.900 -0.007 0.000 1.176 81 Y CA -1.406 56.758 58.100 0.106 0.000 1.079 81 Y CB 0.043 38.658 38.460 0.258 0.000 1.341 81 Y HN 0.126 nan 8.280 nan 0.000 0.456 82 F N 4.141 124.201 119.950 0.185 0.000 2.411 82 F HA 0.625 5.161 4.527 0.016 0.000 0.350 82 F C -0.571 175.401 175.800 0.287 0.000 1.114 82 F CA -0.284 57.782 58.000 0.109 0.000 1.135 82 F CB 0.947 40.004 39.000 0.096 0.000 1.120 82 F HN 0.601 nan 8.300 nan 0.000 0.495 83 Y N 4.327 124.700 120.300 0.122 0.000 2.465 83 Y HA 0.251 4.819 4.550 0.029 0.000 0.323 83 Y C -2.226 173.703 175.900 0.049 0.000 1.191 83 Y CA -2.265 55.920 58.100 0.143 0.000 1.082 83 Y CB 1.877 40.497 38.460 0.267 0.000 1.334 83 Y HN 0.233 nan 8.280 nan 0.000 0.449 84 P HA -0.170 nan 4.420 nan 0.000 0.217 84 P C 0.474 177.726 177.300 -0.080 0.000 1.148 84 P CA 2.274 65.251 63.100 -0.205 0.000 0.834 84 P CB 0.251 31.766 31.700 -0.309 0.000 0.783 85 D N -3.100 117.317 120.400 0.029 0.000 2.328 85 D HA -0.016 4.636 4.640 0.020 0.000 0.221 85 D C 0.309 176.651 176.300 0.070 0.000 1.072 85 D CA 0.115 54.168 54.000 0.088 0.000 0.850 85 D CB -1.021 39.889 40.800 0.182 0.000 0.922 85 D HN 0.054 nan 8.370 nan 0.000 0.516 86 N N 0.772 119.488 118.700 0.028 0.000 2.844 86 N HA 0.182 4.934 4.740 0.020 0.000 0.268 86 N C -1.795 173.591 175.510 -0.207 0.000 1.574 86 N CA -1.963 51.012 53.050 -0.125 0.000 0.838 86 N CB 1.111 39.418 38.487 -0.301 0.000 1.177 86 N HN -0.207 nan 8.380 nan 0.000 0.495 87 P HA -0.241 nan 4.420 nan 0.000 0.216 87 P C 0.482 177.637 177.300 -0.242 0.000 1.154 87 P CA 1.477 64.481 63.100 -0.160 0.000 0.865 87 P CB 0.405 32.039 31.700 -0.110 0.000 0.789 88 K N -1.003 119.171 120.400 -0.376 0.000 2.439 88 K HA 0.178 4.510 4.320 0.020 0.000 0.197 88 K C 1.230 177.492 176.600 -0.563 0.000 1.041 88 K CA 0.748 56.700 56.287 -0.558 0.000 0.970 88 K CB -0.223 31.659 32.500 -1.031 0.000 0.773 88 K HN 0.076 nan 8.250 nan 0.000 0.479 89 A N 0.553 123.054 122.820 -0.531 0.000 3.028 89 A HA -0.217 4.115 4.320 0.020 0.000 0.248 89 A C -0.461 176.825 177.584 -0.496 0.000 1.316 89 A CA 1.501 53.154 52.037 -0.641 0.000 1.003 89 A CB -2.594 15.903 19.000 -0.838 0.000 1.148 89 A HN 0.566 nan 8.150 nan 0.000 0.828 90 Y N -2.982 117.036 120.300 -0.469 0.000 2.474 90 Y HA 0.679 5.240 4.550 0.018 0.000 0.326 90 Y C -0.966 174.767 175.900 -0.278 0.000 1.160 90 Y CA -0.454 57.423 58.100 -0.372 0.000 1.056 90 Y CB 0.500 38.781 38.460 -0.299 0.000 1.330 90 Y HN 0.508 nan 8.280 nan 0.000 0.447 91 Q N 4.476 124.279 119.800 0.005 0.000 2.290 91 Q HA 0.560 4.912 4.340 0.020 0.000 0.259 91 Q C -1.160 174.920 176.000 0.134 0.000 0.941 91 Q CA -0.735 55.108 55.803 0.066 0.000 0.912 91 Q CB 1.186 30.040 28.738 0.194 0.000 1.244 91 Q HN 0.883 nan 8.270 nan 0.000 0.441 92 I N 3.156 123.778 120.570 0.086 0.000 2.452 92 I HA 0.116 4.298 4.170 0.020 0.000 0.287 92 I C 0.364 176.633 176.117 0.253 0.000 1.079 92 I CA 0.219 61.520 61.300 0.000 0.000 1.387 92 I CB 1.082 38.718 38.000 -0.606 0.000 1.404 92 I HN 0.645 nan 8.210 nan 0.000 0.522 93 S N 5.221 121.099 115.700 0.298 0.000 3.359 93 S HA 0.527 5.009 4.470 0.020 0.000 0.323 93 S C -1.362 173.398 174.600 0.267 0.000 1.143 93 S CA -0.558 57.863 58.200 0.367 0.000 0.989 93 S CB 1.723 65.093 63.200 0.284 0.000 1.375 93 S HN 0.646 nan 8.310 nan 0.000 0.728 94 Q N 0.198 119.986 119.800 -0.020 0.000 2.305 94 Q HA 0.418 4.770 4.340 0.020 0.000 0.271 94 Q C -1.069 174.768 176.000 -0.272 0.000 1.046 94 Q CA -0.474 55.233 55.803 -0.159 0.000 0.798 94 Q CB 2.079 30.677 28.738 -0.233 0.000 1.286 94 Q HN 0.613 nan 8.270 nan 0.000 0.435 95 F N 2.812 122.568 119.950 -0.323 0.000 2.414 95 F HA 0.047 4.584 4.527 0.016 0.000 0.255 95 F C 1.635 177.255 175.800 -0.301 0.000 1.032 95 F CA 1.313 59.048 58.000 -0.440 0.000 1.049 95 F CB 0.266 38.981 39.000 -0.474 0.000 1.140 95 F HN 0.681 nan 8.300 nan 0.000 0.643 96 D N -0.344 119.896 120.400 -0.266 0.000 2.349 96 D HA -0.051 4.601 4.640 0.020 0.000 0.215 96 D C 0.092 176.282 176.300 -0.182 0.000 1.016 96 D CA 0.508 54.321 54.000 -0.312 0.000 0.870 96 D CB -0.346 40.389 40.800 -0.108 0.000 0.917 96 D HN 0.458 nan 8.370 nan 0.000 0.524 97 Q N 1.420 121.134 119.800 -0.143 0.000 2.831 97 Q HA 0.255 4.607 4.340 0.020 0.000 0.366 97 Q C -2.510 173.400 176.000 -0.151 0.000 0.899 97 Q CA -1.639 54.090 55.803 -0.123 0.000 0.987 97 Q CB 2.019 30.707 28.738 -0.083 0.000 1.382 97 Q HN 0.227 nan 8.270 nan 0.000 0.403 98 P HA 0.014 nan 4.420 nan 0.000 0.269 98 P C 0.917 178.153 177.300 -0.106 0.000 1.215 98 P CA -0.270 62.768 63.100 -0.104 0.000 0.780 98 P CB 1.305 32.978 31.700 -0.046 0.000 0.898 99 I N 0.195 120.707 120.570 -0.096 0.000 2.194 99 I HA -0.124 4.058 4.170 0.020 0.000 0.246 99 I C 1.509 177.563 176.117 -0.106 0.000 1.093 99 I CA 1.841 63.071 61.300 -0.116 0.000 1.355 99 I CB -1.609 36.339 38.000 -0.087 0.000 1.046 99 I HN 0.465 nan 8.210 nan 0.000 0.413 100 G N 0.339 109.093 108.800 -0.076 0.000 2.563 100 G HA2 0.614 4.586 3.960 0.020 0.000 0.302 100 G HA3 0.614 4.586 3.960 0.020 0.000 0.302 100 G C -0.942 173.921 174.900 -0.062 0.000 1.301 100 G CA -0.325 44.730 45.100 -0.075 0.000 0.965 100 G HN 0.180 nan 8.290 nan 0.000 0.480 101 E N 0.453 120.618 120.200 -0.060 0.000 2.390 101 E HA 0.266 4.628 4.350 0.020 0.000 0.277 101 E C -0.820 175.761 176.600 -0.031 0.000 0.939 101 E CA -1.135 55.237 56.400 -0.048 0.000 0.769 101 E CB 1.946 31.613 29.700 -0.055 0.000 1.251 101 E HN 0.451 nan 8.360 nan 0.000 0.450 102 N N 0.707 119.397 118.700 -0.016 0.000 2.667 102 N HA -0.166 4.586 4.740 0.020 0.000 0.263 102 N C -0.361 175.174 175.510 0.043 0.000 1.038 102 N CA 1.200 54.259 53.050 0.015 0.000 0.749 102 N CB -0.948 37.546 38.487 0.012 0.000 0.892 102 N HN 0.722 nan 8.380 nan 0.000 0.546 103 G N -0.580 108.237 108.800 0.029 0.000 2.857 103 G HA2 0.785 4.757 3.960 0.020 0.000 0.217 103 G HA3 0.785 4.757 3.960 0.020 0.000 0.217 103 G C -0.537 174.431 174.900 0.113 0.000 1.357 103 G CA -0.169 44.924 45.100 -0.011 0.000 1.033 103 G HN 0.498 nan 8.290 nan 0.000 0.571 104 Y N -2.240 118.056 120.300 -0.006 0.000 2.841 104 Y HA 0.567 5.128 4.550 0.019 0.000 0.373 104 Y C -1.334 174.564 175.900 -0.003 0.000 1.170 104 Y CA -1.917 56.191 58.100 0.012 0.000 1.196 104 Y CB 0.364 38.827 38.460 0.005 0.000 1.433 104 Y HN 0.963 nan 8.280 nan 0.000 0.479 105 I N -0.360 120.348 120.570 0.230 0.000 2.802 105 I HA 0.676 4.858 4.170 0.020 0.000 0.298 105 I C -1.601 174.633 176.117 0.195 0.000 1.176 105 I CA -1.000 60.367 61.300 0.111 0.000 1.025 105 I CB 2.695 40.662 38.000 -0.056 0.000 1.243 105 I HN 0.569 nan 8.210 nan 0.000 0.424 106 D N 5.896 126.379 120.400 0.138 0.000 2.177 106 D HA 0.642 5.294 4.640 0.020 0.000 0.247 106 D C -0.247 176.091 176.300 0.063 0.000 1.063 106 D CA 0.034 54.096 54.000 0.103 0.000 0.867 106 D CB 2.611 43.462 40.800 0.084 0.000 1.168 106 D HN 0.669 nan 8.370 nan 0.000 0.445 107 I N -2.263 118.348 120.570 0.068 0.000 3.002 107 I HA 0.567 4.749 4.170 0.020 0.000 0.310 107 I C -0.546 175.601 176.117 0.050 0.000 1.087 107 I CA -0.865 60.473 61.300 0.064 0.000 1.017 107 I CB 2.644 40.699 38.000 0.092 0.000 1.226 107 I HN -0.116 nan 8.210 nan 0.000 0.443 108 E N 2.478 122.707 120.200 0.047 0.000 2.191 108 E HA 0.372 4.734 4.350 0.020 0.000 0.263 108 E C 0.085 176.698 176.600 0.022 0.000 0.881 108 E CA -0.300 56.116 56.400 0.026 0.000 0.757 108 E CB 2.423 32.130 29.700 0.012 0.000 1.147 108 E HN 0.686 nan 8.360 nan 0.000 0.414 109 V N -0.652 119.271 119.914 0.014 0.000 3.029 109 V HA 0.441 4.573 4.120 0.020 0.000 0.230 109 V C 0.040 176.129 176.094 -0.008 0.000 1.254 109 V CA 0.268 62.572 62.300 0.007 0.000 1.276 109 V CB 0.748 32.582 31.823 0.017 0.000 1.080 109 V HN 0.342 nan 8.190 nan 0.000 0.495 110 D N 0.108 120.503 120.400 -0.007 0.000 2.354 110 D HA 0.507 5.160 4.640 0.020 0.000 0.230 110 D C 0.497 176.790 176.300 -0.011 0.000 1.361 110 D CA 0.851 54.843 54.000 -0.014 0.000 0.992 110 D CB 1.368 42.158 40.800 -0.016 0.000 1.409 110 D HN 0.708 nan 8.370 nan 0.000 0.573 111 G N 3.365 112.158 108.800 -0.012 0.000 3.127 111 G HA2 -0.281 3.691 3.960 0.020 0.000 0.280 111 G HA3 -0.281 3.691 3.960 0.020 0.000 0.280 111 G C 0.263 175.160 174.900 -0.005 0.000 1.491 111 G CA 0.312 45.407 45.100 -0.009 0.000 1.029 111 G HN 0.530 nan 8.290 nan 0.000 0.582 112 E N 2.094 122.292 120.200 -0.004 0.000 2.349 112 E HA 0.574 4.936 4.350 0.020 0.000 0.265 112 E C 1.003 177.605 176.600 0.003 0.000 1.064 112 E CA 0.447 56.846 56.400 -0.002 0.000 0.886 112 E CB 0.723 30.420 29.700 -0.005 0.000 1.036 112 E HN 0.911 nan 8.360 nan 0.000 0.413 113 T N 1.202 115.759 114.554 0.005 0.000 2.913 113 T HA 0.292 4.654 4.350 0.020 0.000 0.297 113 T C 0.019 174.725 174.700 0.011 0.000 1.029 113 T CA -0.698 61.410 62.100 0.012 0.000 1.104 113 T CB 0.767 69.644 68.868 0.015 0.000 0.964 113 T HN 0.403 nan 8.240 nan 0.000 0.532 114 K N 1.393 121.805 120.400 0.022 0.000 2.324 114 K HA 0.406 4.738 4.320 0.020 0.000 0.253 114 K C -0.507 176.114 176.600 0.035 0.000 0.932 114 K CA -0.984 55.316 56.287 0.020 0.000 0.799 114 K CB 1.601 34.116 32.500 0.025 0.000 1.154 114 K HN 0.734 nan 8.250 nan 0.000 0.425 115 R N 5.381 125.890 120.500 0.014 0.000 2.221 115 R HA 0.261 4.613 4.340 0.020 0.000 0.327 115 R C -0.590 175.742 176.300 0.054 0.000 1.033 115 R CA -0.504 55.612 56.100 0.027 0.000 0.887 115 R CB 0.505 30.756 30.300 -0.083 0.000 1.057 115 R HN 0.486 nan 8.270 nan 0.000 0.455 116 I N 4.536 125.183 120.570 0.127 0.000 2.312 116 I HA 0.269 4.451 4.170 0.020 0.000 0.290 116 I C 0.990 177.207 176.117 0.166 0.000 1.008 116 I CA -0.435 60.937 61.300 0.121 0.000 1.226 116 I CB 0.918 39.023 38.000 0.174 0.000 1.371 116 I HN 0.772 nan 8.210 nan 0.000 0.468 117 G N 7.024 115.883 108.800 0.099 0.000 2.527 117 G HA2 0.522 4.494 3.960 0.020 0.000 0.248 117 G HA3 0.522 4.494 3.960 0.020 0.000 0.248 117 G C -0.262 174.700 174.900 0.102 0.000 1.231 117 G CA -0.379 44.791 45.100 0.118 0.000 0.838 117 G HN 0.563 nan 8.290 nan 0.000 0.570 118 I N 1.636 122.268 120.570 0.104 0.000 2.448 118 I HA 0.120 4.302 4.170 0.020 0.000 0.281 118 I C 1.276 177.408 176.117 0.026 0.000 1.027 118 I CA -0.566 60.778 61.300 0.073 0.000 1.111 118 I CB 1.813 39.861 38.000 0.080 0.000 1.236 118 I HN 0.509 nan 8.210 nan 0.000 0.452 119 T N 5.043 119.598 114.554 0.002 0.000 2.665 119 T HA -0.148 4.214 4.350 0.020 0.000 0.268 119 T C 0.745 175.429 174.700 -0.026 0.000 1.035 119 T CA 1.542 63.631 62.100 -0.018 0.000 1.151 119 T CB -0.121 68.727 68.868 -0.033 0.000 0.862 119 T HN 0.716 nan 8.240 nan 0.000 0.438 120 R N -0.833 119.651 120.500 -0.026 0.000 2.728 120 R HA 0.692 5.044 4.340 0.020 0.000 0.274 120 R C -2.226 174.049 176.300 -0.042 0.000 1.030 120 R CA -1.010 55.073 56.100 -0.028 0.000 0.876 120 R CB 1.078 31.372 30.300 -0.011 0.000 1.259 120 R HN 0.211 nan 8.270 nan 0.000 0.468 121 L N 2.060 123.259 121.223 -0.041 0.000 2.476 121 L HA 0.564 4.916 4.340 0.020 0.000 0.269 121 L C -1.242 175.618 176.870 -0.016 0.000 0.965 121 L CA -0.453 54.340 54.840 -0.079 0.000 0.845 121 L CB 1.772 43.788 42.059 -0.072 0.000 1.259 121 L HN 0.921 nan 8.230 nan 0.000 0.403 122 H N 3.359 122.407 119.070 -0.035 0.000 2.946 122 H HA 0.545 5.112 4.556 0.018 0.000 0.365 122 H C -1.606 173.755 175.328 0.054 0.000 1.197 122 H CA -1.321 54.715 56.048 -0.019 0.000 1.131 122 H CB 1.877 31.619 29.762 -0.033 0.000 1.849 122 H HN 0.522 nan 8.280 nan 0.000 0.555 123 M N 1.734 121.518 119.600 0.306 0.000 2.318 123 M HA 0.298 4.790 4.480 0.020 0.000 0.347 123 M C -0.527 176.098 176.300 0.542 0.000 1.175 123 M CA 0.082 55.595 55.300 0.356 0.000 1.075 123 M CB 1.706 34.549 32.600 0.405 0.000 1.614 123 M HN 0.776 nan 8.290 nan 0.000 0.456 124 E N 0.757 121.226 120.200 0.449 0.000 2.439 124 E HA 0.409 4.771 4.350 0.020 0.000 0.279 124 E C -1.839 174.975 176.600 0.356 0.000 1.077 124 E CA -1.202 55.498 56.400 0.499 0.000 0.849 124 E CB 1.233 31.216 29.700 0.472 0.000 1.408 124 E HN 0.682 nan 8.360 nan 0.000 0.457 125 E N 1.003 121.438 120.200 0.392 0.000 2.202 125 E HA 0.394 4.756 4.350 0.020 0.000 0.272 125 E C -1.026 175.684 176.600 0.184 0.000 0.951 125 E CA -0.819 55.737 56.400 0.260 0.000 0.813 125 E CB 1.626 31.539 29.700 0.354 0.000 1.151 125 E HN 0.417 nan 8.360 nan 0.000 0.398 126 D N 0.791 121.266 120.400 0.126 0.000 2.354 126 D HA 0.405 5.057 4.640 0.020 0.000 0.247 126 D C -0.714 175.635 176.300 0.081 0.000 1.138 126 D CA -0.242 53.813 54.000 0.093 0.000 0.958 126 D CB 1.472 42.323 40.800 0.085 0.000 1.144 126 D HN 0.593 nan 8.370 nan 0.000 0.458 127 A N 0.761 123.625 122.820 0.074 0.000 2.239 127 A HA 0.708 5.040 4.320 0.020 0.000 0.303 127 A C 0.743 178.356 177.584 0.048 0.000 1.114 127 A CA -0.007 52.076 52.037 0.076 0.000 0.871 127 A CB 0.384 19.461 19.000 0.129 0.000 1.201 127 A HN 0.549 nan 8.150 nan 0.000 0.506 128 G N -0.866 107.956 108.800 0.037 0.000 2.504 128 G HA2 0.483 4.455 3.960 0.020 0.000 0.257 128 G HA3 0.483 4.455 3.960 0.020 0.000 0.257 128 G C -0.462 174.459 174.900 0.034 0.000 1.451 128 G CA -0.135 44.964 45.100 -0.003 0.000 1.059 128 G HN 0.703 nan 8.290 nan 0.000 0.550 129 K N -1.041 119.369 120.400 0.017 0.000 2.427 129 K HA 0.582 4.914 4.320 0.020 0.000 0.252 129 K C -1.076 175.556 176.600 0.054 0.000 0.931 129 K CA -0.359 55.959 56.287 0.052 0.000 0.793 129 K CB 1.902 34.428 32.500 0.043 0.000 1.211 129 K HN 0.330 nan 8.250 nan 0.000 0.426 130 S N 1.825 117.579 115.700 0.090 0.000 2.478 130 S HA 0.521 5.004 4.470 0.020 0.000 0.312 130 S C -1.060 173.612 174.600 0.121 0.000 1.094 130 S CA -0.692 57.556 58.200 0.079 0.000 1.081 130 S CB 1.547 64.784 63.200 0.063 0.000 1.007 130 S HN 0.594 nan 8.310 nan 0.000 0.475 131 T N 3.164 117.778 114.554 0.100 0.000 2.823 131 T HA 0.402 4.764 4.350 0.020 0.000 0.279 131 T C -0.175 174.606 174.700 0.135 0.000 0.998 131 T CA -0.550 61.622 62.100 0.121 0.000 0.994 131 T CB 0.516 69.424 68.868 0.067 0.000 0.960 131 T HN 0.569 nan 8.240 nan 0.000 0.448 132 H N 1.633 120.668 119.070 -0.059 0.000 2.603 132 H HA 0.440 5.006 4.556 0.016 0.000 0.370 132 H C -0.145 175.063 175.328 -0.201 0.000 1.225 132 H CA -0.553 55.420 56.048 -0.124 0.000 1.410 132 H CB 0.671 30.377 29.762 -0.095 0.000 1.495 132 H HN 0.238 nan 8.280 nan 0.000 0.602 133 K N 0.595 120.831 120.400 -0.275 0.000 2.792 133 K HA 0.199 4.531 4.320 0.020 0.000 0.264 133 K C -0.132 176.016 176.600 -0.754 0.000 1.373 133 K CA 0.609 56.640 56.287 -0.428 0.000 0.940 133 K CB 0.725 32.973 32.500 -0.420 0.000 1.377 133 K HN 1.041 nan 8.250 nan 0.000 0.527 134 G N 1.364 109.958 108.800 -0.343 0.000 2.520 134 G HA2 -0.260 3.712 3.960 0.020 0.000 0.248 134 G HA3 -0.260 3.712 3.960 0.020 0.000 0.248 134 G C 0.218 175.009 174.900 -0.182 0.000 1.161 134 G CA -0.016 44.947 45.100 -0.228 0.000 0.946 134 G HN 0.328 nan 8.290 nan 0.000 0.565 135 E N 0.954 121.120 120.200 -0.057 0.000 2.489 135 E HA 0.242 4.605 4.350 0.020 0.000 0.193 135 E C 0.465 177.101 176.600 0.061 0.000 1.057 135 E CA 0.895 57.308 56.400 0.023 0.000 0.866 135 E CB 0.040 29.794 29.700 0.089 0.000 0.916 135 E HN 0.556 nan 8.360 nan 0.000 0.500 136 Y N -2.855 117.414 120.300 -0.052 0.000 2.665 136 Y HA 0.711 5.274 4.550 0.021 0.000 0.336 136 Y C -0.131 175.710 175.900 -0.098 0.000 1.085 136 Y CA -1.496 56.560 58.100 -0.073 0.000 1.096 136 Y CB 0.821 39.252 38.460 -0.048 0.000 1.301 136 Y HN -0.384 nan 8.280 nan 0.000 0.493 137 S N 1.001 116.719 115.700 0.030 0.000 2.542 137 S HA 0.696 5.178 4.470 0.020 0.000 0.293 137 S C -1.200 173.452 174.600 0.085 0.000 1.089 137 S CA -0.871 57.297 58.200 -0.053 0.000 0.961 137 S CB 1.317 64.432 63.200 -0.142 0.000 1.062 137 S HN 0.587 nan 8.310 nan 0.000 0.483 138 L N 2.274 123.538 121.223 0.068 0.000 2.322 138 L HA 0.627 4.979 4.340 0.020 0.000 0.281 138 L C -0.968 175.924 176.870 0.036 0.000 1.014 138 L CA -0.923 53.967 54.840 0.083 0.000 0.815 138 L CB 1.585 43.706 42.059 0.104 0.000 1.247 138 L HN 0.316 nan 8.230 nan 0.000 0.421 139 V N 1.441 121.364 119.914 0.016 0.000 2.398 139 V HA 0.331 4.463 4.120 0.020 0.000 0.286 139 V C -0.570 175.517 176.094 -0.012 0.000 1.026 139 V CA -0.467 61.830 62.300 -0.005 0.000 0.868 139 V CB 1.794 33.601 31.823 -0.027 0.000 0.982 139 V HN 0.627 nan 8.190 nan 0.000 0.443 140 D N 4.031 124.418 120.400 -0.022 0.000 2.425 140 D HA 0.396 5.048 4.640 0.020 0.000 0.240 140 D C 0.214 176.458 176.300 -0.092 0.000 1.080 140 D CA -0.370 53.597 54.000 -0.054 0.000 0.836 140 D CB 1.827 42.597 40.800 -0.050 0.000 1.125 140 D HN 0.421 nan 8.370 nan 0.000 0.525 141 L N 3.492 124.651 121.223 -0.107 0.000 2.653 141 L HA 0.152 4.504 4.340 0.020 0.000 0.231 141 L C 1.590 178.333 176.870 -0.212 0.000 1.153 141 L CA -0.294 54.472 54.840 -0.123 0.000 0.933 141 L CB -0.171 41.842 42.059 -0.078 0.000 1.175 141 L HN 0.263 nan 8.230 nan 0.000 0.473 142 N N 1.245 119.739 118.700 -0.343 0.000 2.094 142 N HA -0.230 4.522 4.740 0.020 0.000 0.191 142 N C 1.869 176.957 175.510 -0.703 0.000 1.023 142 N CA 1.360 54.057 53.050 -0.588 0.000 0.857 142 N CB -0.112 37.781 38.487 -0.991 0.000 1.013 142 N HN 0.341 nan 8.380 nan 0.000 0.426 143 R N 0.726 120.830 120.500 -0.660 0.000 2.240 143 R HA 0.024 4.376 4.340 0.020 0.000 0.203 143 R C 0.366 176.613 176.300 -0.088 0.000 1.011 143 R CA 0.007 55.928 56.100 -0.299 0.000 1.007 143 R CB 0.137 30.379 30.300 -0.097 0.000 0.911 143 R HN 0.141 nan 8.270 nan 0.000 0.468 144 Q N 0.558 120.297 119.800 -0.102 0.000 2.286 144 Q HA -0.018 4.334 4.340 0.020 0.000 0.290 144 Q C 0.412 176.408 176.000 -0.007 0.000 1.049 144 Q CA 1.665 57.448 55.803 -0.035 0.000 0.923 144 Q CB 0.835 29.544 28.738 -0.047 0.000 1.183 144 Q HN 0.562 nan 8.270 nan 0.000 0.383 145 G N 2.944 111.766 108.800 0.038 0.000 2.217 145 G HA2 -0.292 3.680 3.960 0.020 0.000 0.246 145 G HA3 -0.292 3.680 3.960 0.020 0.000 0.246 145 G C 0.260 175.186 174.900 0.042 0.000 0.990 145 G CA 0.464 45.603 45.100 0.064 0.000 0.627 145 G HN 0.893 nan 8.290 nan 0.000 0.522 146 T N 0.715 115.300 114.554 0.053 0.000 2.940 146 T HA 0.482 4.844 4.350 0.020 0.000 0.309 146 T C -2.202 172.526 174.700 0.047 0.000 1.056 146 T CA -0.734 61.405 62.100 0.064 0.000 1.137 146 T CB 1.376 70.319 68.868 0.125 0.000 0.976 146 T HN 0.169 nan 8.240 nan 0.000 0.547 147 P HA 0.365 nan 4.420 nan 0.000 0.267 147 P C -0.967 176.382 177.300 0.081 0.000 1.205 147 P CA -0.406 62.697 63.100 0.006 0.000 0.765 147 P CB 0.333 32.022 31.700 -0.019 0.000 0.828 148 L N 4.466 125.754 121.223 0.108 0.000 2.409 148 L HA 0.587 4.939 4.340 0.020 0.000 0.262 148 L C -0.446 176.510 176.870 0.143 0.000 0.992 148 L CA -0.718 54.210 54.840 0.148 0.000 0.817 148 L CB 1.905 44.080 42.059 0.193 0.000 1.350 148 L HN 0.320 nan 8.230 nan 0.000 0.411 149 I N -1.259 119.370 120.570 0.099 0.000 2.498 149 I HA 0.640 4.822 4.170 0.020 0.000 0.290 149 I C -0.706 175.345 176.117 -0.111 0.000 1.032 149 I CA -0.623 60.685 61.300 0.013 0.000 1.073 149 I CB 2.045 40.052 38.000 0.013 0.000 1.251 149 I HN 0.618 nan 8.210 nan 0.000 0.426 150 E N 6.483 126.472 120.200 -0.351 0.000 2.175 150 E HA 0.594 4.956 4.350 0.020 0.000 0.278 150 E C -1.401 174.923 176.600 -0.461 0.000 0.969 150 E CA -0.796 55.244 56.400 -0.600 0.000 0.796 150 E CB 1.812 30.992 29.700 -0.865 0.000 1.104 150 E HN 0.694 nan 8.360 nan 0.000 0.395 151 I N 4.817 125.189 120.570 -0.329 0.000 2.411 151 I HA 0.259 4.441 4.170 0.020 0.000 0.284 151 I C -0.864 175.181 176.117 -0.120 0.000 1.012 151 I CA -0.983 60.212 61.300 -0.174 0.000 1.119 151 I CB 1.732 39.669 38.000 -0.105 0.000 1.261 151 I HN 0.247 nan 8.210 nan 0.000 0.448 152 V N 5.064 124.927 119.914 -0.083 0.000 2.398 152 V HA 0.343 4.475 4.120 0.020 0.000 0.286 152 V C 0.468 176.549 176.094 -0.021 0.000 1.026 152 V CA -0.547 61.722 62.300 -0.052 0.000 0.868 152 V CB 1.636 33.433 31.823 -0.044 0.000 0.982 152 V HN 0.876 nan 8.190 nan 0.000 0.443 153 S N 3.964 119.639 115.700 -0.041 0.000 2.617 153 S HA 0.449 4.931 4.470 0.020 0.000 0.269 153 S C -0.075 174.469 174.600 -0.094 0.000 1.292 153 S CA -0.698 57.456 58.200 -0.078 0.000 1.010 153 S CB 1.173 64.159 63.200 -0.358 0.000 0.944 153 S HN 0.651 nan 8.310 nan 0.000 0.536 154 E N 1.742 121.899 120.200 -0.071 0.000 2.408 154 E HA 0.192 4.554 4.350 0.020 0.000 0.259 154 E C -1.987 174.558 176.600 -0.093 0.000 1.110 154 E CA -1.963 54.401 56.400 -0.059 0.000 0.929 154 E CB 0.216 29.899 29.700 -0.029 0.000 0.971 154 E HN 0.519 nan 8.360 nan 0.000 0.438 155 P HA 0.112 nan 4.420 nan 0.000 0.225 155 P C -0.541 176.730 177.300 -0.049 0.000 1.768 155 P CA 0.073 63.128 63.100 -0.074 0.000 0.943 155 P CB 0.008 31.669 31.700 -0.065 0.000 1.936 156 D N -0.183 120.175 120.400 -0.070 0.000 2.350 156 D HA 0.062 4.714 4.640 0.020 0.000 0.213 156 D C 0.988 177.262 176.300 -0.044 0.000 1.031 156 D CA 0.195 54.170 54.000 -0.040 0.000 0.861 156 D CB 0.365 41.146 40.800 -0.031 0.000 0.926 156 D HN 0.212 nan 8.370 nan 0.000 0.520 157 I N 1.392 121.911 120.570 -0.085 0.000 2.556 157 I HA 0.045 4.227 4.170 0.020 0.000 0.284 157 I C 1.436 177.546 176.117 -0.012 0.000 1.114 157 I CA 0.241 61.500 61.300 -0.069 0.000 1.418 157 I CB 0.668 38.593 38.000 -0.124 0.000 1.394 157 I HN -0.201 nan 8.210 nan 0.000 0.552 158 R N 3.361 123.867 120.500 0.010 0.000 2.476 158 R HA 0.207 4.559 4.340 0.020 0.000 0.276 158 R C -0.128 176.196 176.300 0.040 0.000 0.941 158 R CA 0.044 56.164 56.100 0.034 0.000 1.088 158 R CB 0.348 30.672 30.300 0.039 0.000 1.216 158 R HN 0.814 nan 8.270 nan 0.000 0.533 159 S N -1.970 113.750 115.700 0.034 0.000 2.578 159 S HA 0.358 4.840 4.470 0.020 0.000 0.272 159 S C -2.743 171.885 174.600 0.047 0.000 1.145 159 S CA -1.042 57.183 58.200 0.042 0.000 0.835 159 S CB 2.585 65.804 63.200 0.032 0.000 1.104 159 S HN -0.305 nan 8.310 nan 0.000 0.458 160 P HA -0.011 nan 4.420 nan 0.000 0.216 160 P C 1.204 178.554 177.300 0.084 0.000 1.150 160 P CA 1.180 64.323 63.100 0.071 0.000 0.837 160 P CB 0.069 31.817 31.700 0.080 0.000 0.786 161 K N 0.124 120.560 120.400 0.061 0.000 2.057 161 K HA -0.147 4.185 4.320 0.020 0.000 0.207 161 K C 2.003 178.660 176.600 0.094 0.000 1.049 161 K CA 1.523 57.843 56.287 0.056 0.000 0.931 161 K CB -0.752 31.754 32.500 0.011 0.000 0.714 161 K HN 0.163 nan 8.250 nan 0.000 0.440 162 E N -0.698 119.543 120.200 0.070 0.000 2.153 162 E HA -0.169 4.193 4.350 0.020 0.000 0.194 162 E C 1.831 178.487 176.600 0.095 0.000 0.988 162 E CA 0.966 57.411 56.400 0.074 0.000 0.811 162 E CB -0.092 29.634 29.700 0.043 0.000 0.746 162 E HN 0.368 nan 8.360 nan 0.000 0.466 163 A N 0.515 123.379 122.820 0.073 0.000 1.933 163 A HA -0.208 4.124 4.320 0.020 0.000 0.218 163 A C 1.977 179.603 177.584 0.070 0.000 1.175 163 A CA 1.217 53.285 52.037 0.051 0.000 0.628 163 A CB -0.628 18.386 19.000 0.023 0.000 0.814 163 A HN 0.391 nan 8.150 nan 0.000 0.444 164 Y N 0.532 120.812 120.300 -0.033 0.000 2.200 164 Y HA 0.000 4.561 4.550 0.019 0.000 0.290 164 Y C 2.615 178.465 175.900 -0.083 0.000 1.137 164 Y CA 0.976 59.026 58.100 -0.084 0.000 1.163 164 Y CB -0.511 37.937 38.460 -0.020 0.000 0.988 164 Y HN 0.295 nan 8.280 nan 0.000 0.518 165 A N -0.696 122.282 122.820 0.263 0.000 1.930 165 A HA -0.225 4.107 4.320 0.020 0.000 0.217 165 A C 2.132 179.763 177.584 0.079 0.000 1.175 165 A CA 1.603 53.753 52.037 0.187 0.000 0.627 165 A CB -1.503 17.586 19.000 0.149 0.000 0.815 165 A HN 0.707 nan 8.150 nan 0.000 0.443 166 Y N -0.198 120.069 120.300 -0.055 0.000 2.145 166 Y HA -0.155 4.408 4.550 0.021 0.000 0.286 166 Y C 1.968 177.763 175.900 -0.175 0.000 1.145 166 Y CA 1.860 59.907 58.100 -0.089 0.000 1.148 166 Y CB -0.379 38.032 38.460 -0.081 0.000 0.981 166 Y HN 0.205 nan 8.280 nan 0.000 0.507 167 L N 0.994 122.064 121.223 -0.254 0.000 2.046 167 L HA -0.192 4.160 4.340 0.020 0.000 0.208 167 L C 2.501 179.004 176.870 -0.613 0.000 1.077 167 L CA 2.252 56.739 54.840 -0.590 0.000 0.747 167 L CB -0.968 40.516 42.059 -0.958 0.000 0.896 167 L HN 0.446 nan 8.230 nan 0.000 0.432 168 E N -0.895 119.027 120.200 -0.463 0.000 2.077 168 E HA -0.301 4.061 4.350 0.020 0.000 0.193 168 E C 2.152 178.732 176.600 -0.033 0.000 0.989 168 E CA 1.252 57.621 56.400 -0.051 0.000 0.800 168 E CB 0.050 29.824 29.700 0.122 0.000 0.746 168 E HN 0.224 nan 8.360 nan 0.000 0.452 169 K N 0.650 120.984 120.400 -0.110 0.000 2.025 169 K HA -0.139 4.193 4.320 0.020 0.000 0.207 169 K C 2.085 178.560 176.600 -0.209 0.000 1.049 169 K CA 0.969 57.178 56.287 -0.131 0.000 0.933 169 K CB -0.660 31.768 32.500 -0.121 0.000 0.714 169 K HN 0.166 nan 8.250 nan 0.000 0.438 170 L N 1.341 122.358 121.223 -0.343 0.000 2.012 170 L HA -0.140 4.212 4.340 0.020 0.000 0.210 170 L C 2.408 179.164 176.870 -0.190 0.000 1.073 170 L CA 1.836 56.460 54.840 -0.360 0.000 0.748 170 L CB -0.746 40.968 42.059 -0.574 0.000 0.891 170 L HN 0.223 nan 8.230 nan 0.000 0.431 171 R N -0.713 119.722 120.500 -0.108 0.000 2.083 171 R HA -0.174 4.178 4.340 0.020 0.000 0.237 171 R C 2.450 178.755 176.300 0.007 0.000 1.137 171 R CA 1.827 57.940 56.100 0.022 0.000 0.951 171 R CB -0.885 29.555 30.300 0.233 0.000 0.851 171 R HN 0.560 nan 8.270 nan 0.000 0.434 172 S N 0.275 115.968 115.700 -0.012 0.000 2.356 172 S HA -0.076 4.406 4.470 0.020 0.000 0.223 172 S C 2.162 176.735 174.600 -0.046 0.000 1.032 172 S CA 1.283 59.482 58.200 -0.001 0.000 1.005 172 S CB -0.165 62.998 63.200 -0.061 0.000 0.867 172 S HN 0.363 nan 8.310 nan 0.000 0.449 173 I N 1.492 121.964 120.570 -0.164 0.000 2.179 173 I HA -0.172 4.010 4.170 0.020 0.000 0.242 173 I C 2.085 178.150 176.117 -0.087 0.000 1.088 173 I CA 0.910 62.085 61.300 -0.209 0.000 1.357 173 I CB -0.334 37.532 38.000 -0.224 0.000 1.051 173 I HN 0.338 nan 8.210 nan 0.000 0.409 174 I N 0.379 120.905 120.570 -0.074 0.000 2.226 174 I HA -0.268 3.914 4.170 0.020 0.000 0.245 174 I C 2.572 178.674 176.117 -0.024 0.000 1.100 174 I CA 1.437 62.702 61.300 -0.057 0.000 1.374 174 I CB -1.419 36.546 38.000 -0.058 0.000 1.057 174 I HN 0.408 nan 8.210 nan 0.000 0.413 175 Q N 0.539 120.353 119.800 0.023 0.000 2.135 175 Q HA -0.247 4.105 4.340 0.020 0.000 0.204 175 Q C 2.270 178.300 176.000 0.050 0.000 0.981 175 Q CA 1.815 57.635 55.803 0.029 0.000 0.856 175 Q CB -0.314 28.458 28.738 0.056 0.000 0.902 175 Q HN 0.461 nan 8.270 nan 0.000 0.425 176 Y N 0.581 120.820 120.300 -0.102 0.000 2.274 176 Y HA -0.162 4.400 4.550 0.020 0.000 0.290 176 Y C 2.667 178.491 175.900 -0.126 0.000 1.145 176 Y CA 1.864 59.905 58.100 -0.098 0.000 1.203 176 Y CB -0.616 37.791 38.460 -0.089 0.000 0.984 176 Y HN 0.345 nan 8.280 nan 0.000 0.533 177 T N -4.025 110.531 114.554 0.003 0.000 2.995 177 T HA 0.100 4.462 4.350 0.020 0.000 0.269 177 T C 1.914 176.458 174.700 -0.259 0.000 1.091 177 T CA 0.837 62.865 62.100 -0.120 0.000 1.128 177 T CB -0.674 68.105 68.868 -0.150 0.000 0.891 177 T HN 0.492 nan 8.240 nan 0.000 0.492 178 G N 0.726 109.379 108.800 -0.247 0.000 2.153 178 G HA2 -0.304 3.668 3.960 0.020 0.000 0.252 178 G HA3 -0.304 3.668 3.960 0.020 0.000 0.252 178 G C 0.857 175.386 174.900 -0.619 0.000 0.994 178 G CA 0.690 45.587 45.100 -0.338 0.000 0.698 178 G HN 1.433 nan 8.290 nan 0.000 0.521 179 V N -3.216 116.327 119.914 -0.617 0.000 3.406 179 V HA 0.642 4.774 4.120 0.020 0.000 0.263 179 V C 0.849 176.829 176.094 -0.191 0.000 1.172 179 V CA 1.365 63.205 62.300 -0.766 0.000 1.140 179 V CB 0.587 32.181 31.823 -0.383 0.000 0.784 179 V HN 1.401 nan 8.190 nan 0.000 0.467 180 S N -1.100 114.520 115.700 -0.134 0.000 2.567 180 S HA 0.392 4.874 4.470 0.020 0.000 0.270 180 S C -0.528 174.051 174.600 -0.035 0.000 1.152 180 S CA -0.168 58.023 58.200 -0.015 0.000 0.835 180 S CB 1.873 65.088 63.200 0.025 0.000 1.115 180 S HN 0.267 nan 8.310 nan 0.000 0.459 181 D N 1.128 121.522 120.400 -0.010 0.000 2.348 181 D HA 0.070 4.722 4.640 0.020 0.000 0.211 181 D C 0.850 177.141 176.300 -0.015 0.000 0.998 181 D CA 1.200 55.187 54.000 -0.022 0.000 0.873 181 D CB -0.102 40.686 40.800 -0.021 0.000 0.925 181 D HN 1.011 nan 8.370 nan 0.000 0.524 182 V N -0.217 119.700 119.914 0.004 0.000 5.771 182 V HA -0.305 3.827 4.120 0.020 0.000 0.180 182 V C -0.274 175.820 176.094 -0.001 0.000 0.710 182 V CA 0.575 62.885 62.300 0.017 0.000 0.522 182 V CB -2.187 29.649 31.823 0.022 0.000 0.231 182 V HN 0.135 nan 8.190 nan 0.000 0.424 183 K N 3.096 123.492 120.400 -0.007 0.000 2.450 183 K HA 0.622 4.954 4.320 0.020 0.000 0.257 183 K C 0.930 177.520 176.600 -0.016 0.000 0.953 183 K CA -0.756 55.504 56.287 -0.045 0.000 0.844 183 K CB 1.777 34.248 32.500 -0.047 0.000 1.103 183 K HN 0.384 nan 8.250 nan 0.000 0.429 184 M N 1.686 121.268 119.600 -0.031 0.000 2.159 184 M HA -0.195 4.297 4.480 0.020 0.000 0.263 184 M C 1.908 178.224 176.300 0.025 0.000 1.063 184 M CA 1.632 56.949 55.300 0.029 0.000 1.110 184 M CB -0.216 32.421 32.600 0.061 0.000 1.374 184 M HN 0.618 nan 8.290 nan 0.000 0.411 185 E N 0.889 121.084 120.200 -0.008 0.000 2.265 185 E HA -0.210 4.152 4.350 0.020 0.000 0.196 185 E C 0.687 177.298 176.600 0.018 0.000 0.996 185 E CA 1.340 57.746 56.400 0.009 0.000 0.832 185 E CB -0.458 29.234 29.700 -0.013 0.000 0.756 185 E HN 0.646 nan 8.360 nan 0.000 0.491 186 E N -0.322 119.886 120.200 0.014 0.000 2.498 186 E HA 0.223 4.585 4.350 0.020 0.000 0.203 186 E C 0.773 177.397 176.600 0.041 0.000 1.013 186 E CA 0.220 56.633 56.400 0.022 0.000 0.927 186 E CB 0.775 30.481 29.700 0.010 0.000 1.012 186 E HN 0.438 nan 8.360 nan 0.000 0.482 187 G N 1.864 110.693 108.800 0.049 0.000 2.179 187 G HA2 -0.364 3.608 3.960 0.020 0.000 0.260 187 G HA3 -0.364 3.608 3.960 0.020 0.000 0.260 187 G C 1.143 176.088 174.900 0.075 0.000 0.977 187 G CA 0.730 45.870 45.100 0.067 0.000 0.641 187 G HN 0.396 nan 8.290 nan 0.000 0.533 188 S N -1.344 114.394 115.700 0.063 0.000 2.607 188 S HA 0.513 4.995 4.470 0.020 0.000 0.224 188 S C 0.504 175.149 174.600 0.076 0.000 0.969 188 S CA 1.079 59.321 58.200 0.069 0.000 0.927 188 S CB 0.559 63.789 63.200 0.050 0.000 0.772 188 S HN 1.300 nan 8.310 nan 0.000 0.533 189 L N 1.568 122.840 121.223 0.082 0.000 2.476 189 L HA 0.601 4.953 4.340 0.020 0.000 0.269 189 L C -1.069 175.872 176.870 0.119 0.000 0.965 189 L CA -0.649 54.252 54.840 0.101 0.000 0.845 189 L CB 1.900 44.025 42.059 0.110 0.000 1.259 189 L HN 0.072 nan 8.230 nan 0.000 0.403 190 R N 3.625 124.206 120.500 0.134 0.000 2.795 190 R HA 0.863 5.215 4.340 0.020 0.000 0.275 190 R C -1.603 174.781 176.300 0.140 0.000 0.981 190 R CA -0.798 55.386 56.100 0.139 0.000 0.917 190 R CB 2.134 32.522 30.300 0.147 0.000 1.202 190 R HN 0.664 nan 8.270 nan 0.000 0.469 191 C N 1.421 120.792 119.300 0.118 0.000 2.752 191 C HA 0.438 4.910 4.460 0.020 0.000 0.360 191 C C -1.627 173.408 174.990 0.076 0.000 1.081 191 C CA -0.568 58.503 59.018 0.089 0.000 1.272 191 C CB 1.121 28.889 27.740 0.048 0.000 1.754 191 C HN 0.789 nan 8.230 nan 0.000 0.483 192 D N 3.069 123.516 120.400 0.079 0.000 2.248 192 D HA 0.755 5.407 4.640 0.020 0.000 0.246 192 D C -0.304 176.018 176.300 0.036 0.000 1.027 192 D CA 0.259 54.297 54.000 0.062 0.000 0.853 192 D CB 2.125 42.973 40.800 0.080 0.000 1.243 192 D HN 0.930 nan 8.370 nan 0.000 0.462 193 A N 2.285 125.121 122.820 0.028 0.000 2.350 193 A HA 0.634 4.966 4.320 0.020 0.000 0.324 193 A C -0.645 176.948 177.584 0.015 0.000 1.118 193 A CA -0.778 51.266 52.037 0.012 0.000 0.783 193 A CB 0.940 19.947 19.000 0.012 0.000 1.236 193 A HN 0.487 nan 8.150 nan 0.000 0.457 194 N N 1.328 120.026 118.700 -0.004 0.000 2.354 194 N HA 0.548 5.300 4.740 0.020 0.000 0.287 194 N C -1.526 173.978 175.510 -0.011 0.000 1.016 194 N CA -0.112 52.934 53.050 -0.007 0.000 0.871 194 N CB 2.279 40.752 38.487 -0.023 0.000 1.299 194 N HN 0.731 nan 8.380 nan 0.000 0.482 195 I N 0.296 120.869 120.570 0.005 0.000 2.722 195 I HA 0.493 4.675 4.170 0.020 0.000 0.295 195 I C -1.226 174.908 176.117 0.028 0.000 1.161 195 I CA -0.348 60.964 61.300 0.020 0.000 1.032 195 I CB 2.014 40.041 38.000 0.044 0.000 1.244 195 I HN 0.382 nan 8.210 nan 0.000 0.421 196 S N 5.890 121.629 115.700 0.065 0.000 2.537 196 S HA 0.691 5.173 4.470 0.020 0.000 0.271 196 S C -1.739 173.016 174.600 0.258 0.000 1.148 196 S CA -0.491 57.786 58.200 0.129 0.000 0.868 196 S CB 1.477 64.721 63.200 0.073 0.000 1.115 196 S HN 0.439 nan 8.310 nan 0.000 0.461 197 L N 3.315 124.642 121.223 0.174 0.000 2.325 197 L HA 0.672 5.024 4.340 0.020 0.000 0.278 197 L C 0.307 177.117 176.870 -0.100 0.000 1.023 197 L CA -0.164 54.704 54.840 0.047 0.000 0.811 197 L CB 1.378 43.308 42.059 -0.215 0.000 1.249 197 L HN 0.676 nan 8.230 nan 0.000 0.431 198 R N 3.348 123.663 120.500 -0.307 0.000 2.435 198 R HA 0.491 4.843 4.340 0.020 0.000 0.308 198 R C -2.638 173.435 176.300 -0.379 0.000 0.975 198 R CA -1.667 54.064 56.100 -0.615 0.000 0.867 198 R CB 1.639 31.225 30.300 -1.191 0.000 1.171 198 R HN 0.318 nan 8.270 nan 0.000 0.470 199 P HA -0.047 nan 4.420 nan 0.000 0.263 199 P C -0.925 176.306 177.300 -0.115 0.000 1.195 199 P CA 0.205 63.257 63.100 -0.079 0.000 0.762 199 P CB 0.171 31.861 31.700 -0.017 0.000 0.799 200 Y N 2.232 122.554 120.300 0.036 0.000 2.788 200 Y HA 0.216 4.780 4.550 0.024 0.000 0.341 200 Y C 2.156 178.047 175.900 -0.015 0.000 1.258 200 Y CA 2.145 60.245 58.100 0.001 0.000 1.503 200 Y CB -0.322 38.152 38.460 0.023 0.000 1.325 200 Y HN 0.791 nan 8.280 nan 0.000 0.614 201 G N 1.190 110.083 108.800 0.155 0.000 2.349 201 G HA2 -0.214 3.758 3.960 0.020 0.000 0.213 201 G HA3 -0.214 3.758 3.960 0.020 0.000 0.213 201 G C -0.047 174.870 174.900 0.028 0.000 1.044 201 G CA 0.262 45.404 45.100 0.070 0.000 0.633 201 G HN 0.751 nan 8.290 nan 0.000 0.506 202 Q N -0.212 119.588 119.800 0.000 0.000 2.814 202 Q HA 0.765 5.117 4.340 0.020 0.000 0.283 202 Q C 0.618 176.582 176.000 -0.060 0.000 1.071 202 Q CA 0.020 55.810 55.803 -0.021 0.000 0.849 202 Q CB 0.746 29.470 28.738 -0.022 0.000 1.437 202 Q HN 0.233 nan 8.270 nan 0.000 0.492 203 E N -0.156 120.015 120.200 -0.048 0.000 2.511 203 E HA 0.200 4.562 4.350 0.020 0.000 0.209 203 E C -0.622 175.944 176.600 -0.055 0.000 0.986 203 E CA 0.039 56.407 56.400 -0.052 0.000 0.974 203 E CB 0.255 29.968 29.700 0.021 0.000 1.030 203 E HN 0.539 nan 8.360 nan 0.000 0.490 204 K N 0.640 121.008 120.400 -0.053 0.000 2.270 204 K HA 0.324 4.656 4.320 0.020 0.000 0.276 204 K C -0.599 175.948 176.600 -0.088 0.000 1.023 204 K CA -0.280 56.013 56.287 0.010 0.000 0.955 204 K CB 0.639 33.148 32.500 0.014 0.000 0.975 204 K HN -0.106 nan 8.250 nan 0.000 0.471 205 F N 0.010 119.947 119.950 -0.021 0.000 2.440 205 F HA 0.348 4.889 4.527 0.023 0.000 0.328 205 F C 1.288 177.064 175.800 -0.041 0.000 1.070 205 F CA -0.147 57.833 58.000 -0.034 0.000 1.011 205 F CB 1.274 40.257 39.000 -0.028 0.000 1.226 205 F HN 0.612 nan 8.300 nan 0.000 0.491 206 G N -0.158 108.715 108.800 0.122 0.000 2.494 206 G HA2 0.266 4.238 3.960 0.020 0.000 0.270 206 G HA3 0.266 4.238 3.960 0.020 0.000 0.270 206 G C -0.287 174.651 174.900 0.064 0.000 1.423 206 G CA -0.439 44.684 45.100 0.037 0.000 1.055 206 G HN 0.581 nan 8.290 nan 0.000 0.536 207 T N -0.856 113.709 114.554 0.019 0.000 2.906 207 T HA 0.243 4.605 4.350 0.020 0.000 0.320 207 T C 0.138 174.854 174.700 0.026 0.000 1.088 207 T CA 0.299 62.410 62.100 0.019 0.000 1.120 207 T CB 0.178 69.049 68.868 0.004 0.000 1.000 207 T HN 0.476 nan 8.240 nan 0.000 0.550 208 K N 1.840 122.248 120.400 0.013 0.000 2.270 208 K HA 0.689 5.021 4.320 0.020 0.000 0.255 208 K C -1.285 175.318 176.600 0.006 0.000 0.936 208 K CA -0.836 55.450 56.287 -0.001 0.000 0.809 208 K CB 1.347 33.823 32.500 -0.040 0.000 1.131 208 K HN 0.671 nan 8.250 nan 0.000 0.427 209 A N 3.146 125.973 122.820 0.013 0.000 2.414 209 A HA 0.360 4.692 4.320 0.020 0.000 0.306 209 A C -1.427 176.173 177.584 0.027 0.000 1.054 209 A CA -0.708 51.345 52.037 0.026 0.000 0.724 209 A CB 1.380 20.406 19.000 0.044 0.000 1.267 209 A HN 0.842 nan 8.150 nan 0.000 0.418 210 E N 2.735 122.954 120.200 0.031 0.000 2.133 210 E HA 0.538 4.900 4.350 0.020 0.000 0.274 210 E C -1.419 175.210 176.600 0.048 0.000 0.930 210 E CA -0.424 55.997 56.400 0.034 0.000 0.770 210 E CB 0.695 30.414 29.700 0.032 0.000 1.104 210 E HN 0.628 nan 8.360 nan 0.000 0.403 211 L N 5.022 126.278 121.223 0.056 0.000 2.264 211 L HA 0.446 4.798 4.340 0.020 0.000 0.289 211 L C 0.243 177.154 176.870 0.068 0.000 1.044 211 L CA -0.561 54.324 54.840 0.076 0.000 0.807 211 L CB 1.057 43.170 42.059 0.091 0.000 1.192 211 L HN 0.459 nan 8.230 nan 0.000 0.425 212 K N 1.797 122.241 120.400 0.074 0.000 2.258 212 K HA 0.333 4.665 4.320 0.020 0.000 0.236 212 K C 0.096 176.744 176.600 0.080 0.000 1.008 212 K CA -0.989 55.336 56.287 0.063 0.000 0.869 212 K CB 1.172 33.699 32.500 0.045 0.000 1.171 212 K HN 0.478 nan 8.250 nan 0.000 0.447 213 N N 0.618 119.354 118.700 0.059 0.000 2.758 213 N HA -0.171 4.581 4.740 0.020 0.000 0.248 213 N C -1.577 173.956 175.510 0.038 0.000 1.076 213 N CA 0.258 53.342 53.050 0.056 0.000 0.696 213 N CB -1.204 37.323 38.487 0.067 0.000 0.979 213 N HN 0.445 nan 8.380 nan 0.000 0.550 214 L N 0.415 121.644 121.223 0.009 0.000 2.314 214 L HA 0.346 4.698 4.340 0.020 0.000 0.275 214 L C 0.783 177.678 176.870 0.043 0.000 1.068 214 L CA -0.571 54.239 54.840 -0.052 0.000 0.894 214 L CB 0.753 42.783 42.059 -0.048 0.000 1.275 214 L HN 0.195 nan 8.230 nan 0.000 0.432 215 N N 0.960 119.705 118.700 0.075 0.000 2.314 215 N HA 0.032 4.784 4.740 0.020 0.000 0.200 215 N C 0.216 175.854 175.510 0.214 0.000 1.135 215 N CA 0.104 53.236 53.050 0.136 0.000 0.835 215 N CB 0.931 39.478 38.487 0.100 0.000 0.989 215 N HN 0.533 nan 8.380 nan 0.000 0.478 216 S N -1.240 114.618 115.700 0.264 0.000 2.587 216 S HA 0.324 4.806 4.470 0.020 0.000 0.269 216 S C -0.009 174.749 174.600 0.263 0.000 1.154 216 S CA -0.542 57.786 58.200 0.213 0.000 0.824 216 S CB 0.062 63.338 63.200 0.127 0.000 1.118 216 S HN -0.169 nan 8.310 nan 0.000 0.462 217 F N 2.383 122.276 119.950 -0.095 0.000 2.161 217 F HA 0.023 4.561 4.527 0.020 0.000 0.300 217 F C 2.358 178.142 175.800 -0.027 0.000 1.089 217 F CA 1.781 59.648 58.000 -0.222 0.000 1.282 217 F CB -1.162 37.538 39.000 -0.500 0.000 1.010 217 F HN 0.726 nan 8.300 nan 0.000 0.485 218 N N -0.774 118.059 118.700 0.221 0.000 2.216 218 N HA -0.199 4.553 4.740 0.020 0.000 0.183 218 N C 1.729 177.233 175.510 -0.010 0.000 1.017 218 N CA 1.164 54.290 53.050 0.127 0.000 0.861 218 N CB -0.462 37.981 38.487 -0.075 0.000 0.986 218 N HN 0.098 nan 8.380 nan 0.000 0.428 219 Y N -0.125 120.154 120.300 -0.035 0.000 2.352 219 Y HA 0.020 4.584 4.550 0.023 0.000 0.292 219 Y C 2.204 177.847 175.900 -0.428 0.000 1.136 219 Y CA 0.344 58.242 58.100 -0.338 0.000 1.227 219 Y CB -0.445 37.801 38.460 -0.356 0.000 0.991 219 Y HN -0.051 nan 8.280 nan 0.000 0.545 220 V N -0.020 119.879 119.914 -0.026 0.000 2.283 220 V HA -0.256 3.876 4.120 0.020 0.000 0.243 220 V C 2.533 178.630 176.094 0.004 0.000 1.039 220 V CA 2.080 64.355 62.300 -0.042 0.000 1.016 220 V CB -0.535 31.273 31.823 -0.026 0.000 0.650 220 V HN 0.250 nan 8.190 nan 0.000 0.449 221 R N 0.101 120.655 120.500 0.091 0.000 2.081 221 R HA -0.168 4.184 4.340 0.020 0.000 0.235 221 R C 2.322 178.686 176.300 0.106 0.000 1.131 221 R CA 1.377 57.555 56.100 0.131 0.000 0.960 221 R CB -0.104 30.331 30.300 0.225 0.000 0.856 221 R HN 0.293 nan 8.270 nan 0.000 0.436 222 K N -0.311 120.145 120.400 0.093 0.000 2.155 222 K HA -0.007 4.325 4.320 0.020 0.000 0.203 222 K C 1.960 178.705 176.600 0.242 0.000 1.052 222 K CA 1.277 57.665 56.287 0.167 0.000 0.948 222 K CB -0.415 32.213 32.500 0.215 0.000 0.728 222 K HN 0.409 nan 8.250 nan 0.000 0.448 223 G N 1.178 110.001 108.800 0.038 0.000 2.394 223 G HA2 -0.168 3.804 3.960 0.020 0.000 0.215 223 G HA3 -0.168 3.804 3.960 0.020 0.000 0.215 223 G C 1.657 176.704 174.900 0.245 0.000 1.165 223 G CA 0.251 45.459 45.100 0.180 0.000 0.784 223 G HN 0.147 nan 8.290 nan 0.000 0.535 224 L N 0.080 121.388 121.223 0.143 0.000 2.093 224 L HA -0.002 4.350 4.340 0.020 0.000 0.208 224 L C 2.852 179.817 176.870 0.158 0.000 1.085 224 L CA 0.955 55.876 54.840 0.135 0.000 0.755 224 L CB -0.349 41.762 42.059 0.087 0.000 0.904 224 L HN 0.279 nan 8.230 nan 0.000 0.435 225 E N -0.627 119.676 120.200 0.172 0.000 2.051 225 E HA -0.273 4.089 4.350 0.020 0.000 0.192 225 E C 2.029 178.739 176.600 0.185 0.000 0.991 225 E CA 1.559 58.054 56.400 0.159 0.000 0.799 225 E CB -0.189 29.603 29.700 0.153 0.000 0.748 225 E HN 0.435 nan 8.360 nan 0.000 0.449 226 Y N 1.679 122.060 120.300 0.136 0.000 2.200 226 Y HA -0.200 4.357 4.550 0.011 0.000 0.290 226 Y C 2.284 178.242 175.900 0.097 0.000 1.137 226 Y CA 1.746 59.920 58.100 0.123 0.000 1.163 226 Y CB 0.113 38.669 38.460 0.160 0.000 0.988 226 Y HN -0.063 nan 8.280 nan 0.000 0.518 227 E N 0.774 121.163 120.200 0.314 0.000 2.106 227 E HA -0.221 4.141 4.350 0.020 0.000 0.192 227 E C 2.153 178.788 176.600 0.059 0.000 0.984 227 E CA 1.663 58.180 56.400 0.195 0.000 0.806 227 E CB -0.381 29.438 29.700 0.197 0.000 0.750 227 E HN 0.657 nan 8.360 nan 0.000 0.458 228 E N -0.245 119.998 120.200 0.071 0.000 2.110 228 E HA -0.267 4.095 4.350 0.020 0.000 0.193 228 E C 1.762 178.365 176.600 0.006 0.000 0.988 228 E CA 1.370 57.804 56.400 0.057 0.000 0.804 228 E CB -0.030 29.733 29.700 0.106 0.000 0.745 228 E HN -0.023 nan 8.360 nan 0.000 0.458 229 K N 0.962 121.341 120.400 -0.034 0.000 2.062 229 K HA -0.073 4.259 4.320 0.020 0.000 0.205 229 K C 2.190 178.693 176.600 -0.162 0.000 1.051 229 K CA 1.131 57.368 56.287 -0.083 0.000 0.941 229 K CB -0.179 32.248 32.500 -0.123 0.000 0.719 229 K HN -0.008 nan 8.250 nan 0.000 0.440 230 R N 0.305 120.662 120.500 -0.238 0.000 2.081 230 R HA -0.135 4.217 4.340 0.020 0.000 0.235 230 R C 2.128 178.351 176.300 -0.127 0.000 1.131 230 R CA 1.858 57.833 56.100 -0.208 0.000 0.960 230 R CB -0.108 30.090 30.300 -0.170 0.000 0.856 230 R HN 0.326 nan 8.270 nan 0.000 0.436 231 Q N -0.229 119.502 119.800 -0.114 0.000 2.167 231 Q HA -0.198 4.154 4.340 0.020 0.000 0.202 231 Q C 1.942 177.791 176.000 -0.252 0.000 0.970 231 Q CA 1.583 57.301 55.803 -0.141 0.000 0.855 231 Q CB 0.032 28.701 28.738 -0.115 0.000 0.911 231 Q HN 0.483 nan 8.270 nan 0.000 0.438 232 E N 1.226 121.252 120.200 -0.290 0.000 2.051 232 E HA -0.226 4.136 4.350 0.020 0.000 0.192 232 E C 1.543 178.016 176.600 -0.211 0.000 0.991 232 E CA 1.145 57.302 56.400 -0.405 0.000 0.799 232 E CB 0.131 29.739 29.700 -0.153 0.000 0.748 232 E HN 0.348 nan 8.360 nan 0.000 0.449 233 E N 0.171 120.295 120.200 -0.128 0.000 2.077 233 E HA -0.198 4.164 4.350 0.020 0.000 0.193 233 E C 2.144 178.696 176.600 -0.080 0.000 0.989 233 E CA 1.029 57.380 56.400 -0.081 0.000 0.800 233 E CB -0.014 29.643 29.700 -0.073 0.000 0.746 233 E HN 0.279 nan 8.360 nan 0.000 0.452 234 E N 0.608 120.752 120.200 -0.094 0.000 2.110 234 E HA -0.162 4.201 4.350 0.020 0.000 0.193 234 E C 2.108 178.658 176.600 -0.083 0.000 0.988 234 E CA 0.529 56.885 56.400 -0.073 0.000 0.804 234 E CB -0.142 29.518 29.700 -0.066 0.000 0.745 234 E HN 0.157 nan 8.360 nan 0.000 0.458 235 L N 0.432 121.574 121.223 -0.134 0.000 2.017 235 L HA -0.149 4.203 4.340 0.020 0.000 0.208 235 L C 2.245 179.067 176.870 -0.080 0.000 1.073 235 L CA 1.326 56.083 54.840 -0.138 0.000 0.745 235 L CB -0.959 40.941 42.059 -0.265 0.000 0.894 235 L HN 0.116 nan 8.230 nan 0.000 0.432 236 L N -0.542 120.641 121.223 -0.067 0.000 2.217 236 L HA -0.080 4.272 4.340 0.020 0.000 0.211 236 L C 1.942 178.802 176.870 -0.017 0.000 1.107 236 L CA 1.082 55.909 54.840 -0.021 0.000 0.783 236 L CB -0.878 41.181 42.059 -0.001 0.000 0.919 236 L HN 0.309 nan 8.230 nan 0.000 0.442 237 N N -0.071 118.613 118.700 -0.027 0.000 2.398 237 N HA 0.042 4.794 4.740 0.020 0.000 0.188 237 N C 1.351 176.851 175.510 -0.017 0.000 1.122 237 N CA 0.913 53.952 53.050 -0.018 0.000 0.866 237 N CB 0.290 38.765 38.487 -0.020 0.000 0.970 237 N HN 0.354 nan 8.380 nan 0.000 0.462 238 G N 0.577 109.363 108.800 -0.022 0.000 2.179 238 G HA2 -0.247 3.725 3.960 0.020 0.000 0.257 238 G HA3 -0.247 3.725 3.960 0.020 0.000 0.257 238 G C 0.593 175.484 174.900 -0.016 0.000 1.010 238 G CA 0.261 45.351 45.100 -0.018 0.000 0.736 238 G HN 0.567 nan 8.290 nan 0.000 0.513 239 G N -0.745 108.043 108.800 -0.021 0.000 2.690 239 G HA2 0.419 4.391 3.960 0.020 0.000 0.239 239 G HA3 0.419 4.391 3.960 0.020 0.000 0.239 239 G C 0.250 175.143 174.900 -0.012 0.000 1.233 239 G CA -0.073 45.017 45.100 -0.016 0.000 0.847 239 G HN 0.573 nan 8.290 nan 0.000 0.588 240 E N -0.710 119.486 120.200 -0.006 0.000 2.413 240 E HA 0.105 4.467 4.350 0.020 0.000 0.263 240 E C 0.103 176.702 176.600 -0.001 0.000 1.015 240 E CA 0.288 56.687 56.400 -0.002 0.000 0.916 240 E CB 1.020 30.721 29.700 0.001 0.000 0.947 240 E HN 0.244 nan 8.360 nan 0.000 0.440 241 I N 1.558 122.130 120.570 0.003 0.000 2.499 241 I HA 0.499 4.681 4.170 0.020 0.000 0.296 241 I C 0.728 176.851 176.117 0.011 0.000 0.992 241 I CA 0.114 61.419 61.300 0.009 0.000 1.297 241 I CB 1.551 39.561 38.000 0.016 0.000 1.410 241 I HN 0.604 nan 8.210 nan 0.000 0.507 242 G N 3.563 112.371 108.800 0.012 0.000 2.349 242 G HA2 0.319 4.291 3.960 0.020 0.000 0.294 242 G HA3 0.319 4.291 3.960 0.020 0.000 0.294 242 G C -1.939 172.966 174.900 0.008 0.000 1.380 242 G CA -0.659 44.447 45.100 0.010 0.000 0.811 242 G HN 0.316 nan 8.290 nan 0.000 0.519 243 Q N 0.701 120.504 119.800 0.006 0.000 2.360 243 Q HA 0.528 4.880 4.340 0.020 0.000 0.254 243 Q C -0.259 175.746 176.000 0.009 0.000 0.975 243 Q CA 0.091 55.896 55.803 0.004 0.000 0.912 243 Q CB 1.092 29.831 28.738 0.001 0.000 1.212 243 Q HN 0.517 nan 8.270 nan 0.000 0.452 244 E N 0.901 121.109 120.200 0.013 0.000 2.221 244 E HA 0.580 4.942 4.350 0.020 0.000 0.268 244 E C -0.828 175.786 176.600 0.024 0.000 0.933 244 E CA -0.757 55.655 56.400 0.019 0.000 0.809 244 E CB 1.795 31.509 29.700 0.024 0.000 1.190 244 E HN 0.312 nan 8.360 nan 0.000 0.406 245 T N 2.601 117.170 114.554 0.025 0.000 2.833 245 T HA 0.418 4.780 4.350 0.020 0.000 0.297 245 T C -0.463 174.258 174.700 0.034 0.000 1.015 245 T CA -0.751 61.366 62.100 0.029 0.000 0.963 245 T CB 0.561 69.443 68.868 0.022 0.000 0.955 245 T HN 0.258 nan 8.240 nan 0.000 0.449 246 R N 1.938 122.465 120.500 0.045 0.000 2.803 246 R HA 0.690 5.042 4.340 0.020 0.000 0.276 246 R C -0.155 176.180 176.300 0.058 0.000 0.978 246 R CA -1.231 54.899 56.100 0.050 0.000 0.939 246 R CB 2.170 32.510 30.300 0.066 0.000 1.179 246 R HN 0.585 nan 8.270 nan 0.000 0.472 247 R N 1.419 121.945 120.500 0.043 0.000 2.445 247 R HA 0.326 4.678 4.340 0.020 0.000 0.308 247 R C -1.006 175.325 176.300 0.052 0.000 0.961 247 R CA -0.621 55.511 56.100 0.052 0.000 0.862 247 R CB 1.008 31.320 30.300 0.021 0.000 1.144 247 R HN 0.481 nan 8.270 nan 0.000 0.447 248 F N 2.673 122.588 119.950 -0.058 0.000 2.471 248 F HA 0.131 4.664 4.527 0.009 0.000 0.353 248 F C 0.001 175.718 175.800 -0.139 0.000 1.113 248 F CA 0.118 58.061 58.000 -0.095 0.000 1.262 248 F CB 1.007 39.964 39.000 -0.072 0.000 1.146 248 F HN 0.606 nan 8.300 nan 0.000 0.578 249 D N 5.275 125.078 120.400 -0.996 0.000 2.392 249 D HA 0.117 4.769 4.640 0.020 0.000 0.228 249 D C 0.409 176.167 176.300 -0.904 0.000 1.074 249 D CA -0.109 53.473 54.000 -0.697 0.000 0.838 249 D CB 1.156 41.654 40.800 -0.504 0.000 1.067 249 D HN 0.757 nan 8.370 nan 0.000 0.511 250 E N 1.037 120.993 120.200 -0.407 0.000 2.150 250 E HA -0.132 4.230 4.350 0.020 0.000 0.193 250 E C 1.539 178.096 176.600 -0.073 0.000 0.985 250 E CA 0.819 57.105 56.400 -0.189 0.000 0.814 250 E CB 0.167 29.696 29.700 -0.286 0.000 0.752 250 E HN 0.424 nan 8.360 nan 0.000 0.466 251 S N -0.585 115.040 115.700 -0.124 0.000 2.650 251 S HA 0.082 4.564 4.470 0.020 0.000 0.219 251 S C 1.219 175.761 174.600 -0.095 0.000 0.960 251 S CA 0.376 58.537 58.200 -0.066 0.000 0.925 251 S CB 0.436 63.600 63.200 -0.060 0.000 0.775 251 S HN 0.041 nan 8.310 nan 0.000 0.525 252 T N -0.695 113.748 114.554 -0.184 0.000 3.100 252 T HA 0.446 4.808 4.350 0.020 0.000 0.255 252 T C 1.202 175.757 174.700 -0.241 0.000 0.893 252 T CA 0.164 62.149 62.100 -0.192 0.000 0.882 252 T CB 0.293 69.021 68.868 -0.232 0.000 1.266 252 T HN 0.787 nan 8.240 nan 0.000 0.528 253 G N 2.509 111.051 108.800 -0.430 0.000 2.143 253 G HA2 -0.238 3.734 3.960 0.020 0.000 0.249 253 G HA3 -0.238 3.734 3.960 0.020 0.000 0.249 253 G C -0.042 174.452 174.900 -0.677 0.000 0.981 253 G CA 0.427 45.308 45.100 -0.365 0.000 0.665 253 G HN 0.500 nan 8.290 nan 0.000 0.528 254 K N -0.182 119.641 120.400 -0.962 0.000 2.288 254 K HA 0.738 5.070 4.320 0.020 0.000 0.234 254 K C 0.149 176.238 176.600 -0.852 0.000 1.037 254 K CA -0.086 55.398 56.287 -1.338 0.000 0.914 254 K CB 1.201 33.181 32.500 -0.867 0.000 1.197 254 K HN 0.308 nan 8.250 nan 0.000 0.471 255 T N -1.010 113.230 114.554 -0.523 0.000 2.812 255 T HA 0.565 4.927 4.350 0.020 0.000 0.282 255 T C -0.462 174.202 174.700 -0.059 0.000 0.990 255 T CA -0.823 61.199 62.100 -0.129 0.000 0.960 255 T CB 0.372 69.305 68.868 0.107 0.000 0.948 255 T HN 0.198 nan 8.240 nan 0.000 0.438 256 I N 3.349 123.883 120.570 -0.059 0.000 2.392 256 I HA 0.380 4.562 4.170 0.020 0.000 0.295 256 I C -0.066 176.054 176.117 0.005 0.000 0.985 256 I CA -1.175 60.107 61.300 -0.029 0.000 1.221 256 I CB 1.504 39.472 38.000 -0.053 0.000 1.366 256 I HN 0.618 nan 8.210 nan 0.000 0.467 257 L N 6.755 127.988 121.223 0.017 0.000 2.500 257 L HA 0.170 4.522 4.340 0.020 0.000 0.272 257 L C 0.804 177.685 176.870 0.017 0.000 1.149 257 L CA 0.984 55.837 54.840 0.023 0.000 0.897 257 L CB 0.162 42.235 42.059 0.023 0.000 1.178 257 L HN 0.681 nan 8.230 nan 0.000 0.473 258 M N 4.714 124.327 119.600 0.021 0.000 2.325 258 M HA 0.143 4.635 4.480 0.020 0.000 0.265 258 M C 0.406 176.719 176.300 0.021 0.000 1.094 258 M CA 0.811 56.124 55.300 0.021 0.000 1.161 258 M CB 0.040 32.654 32.600 0.023 0.000 1.358 258 M HN 0.683 nan 8.290 nan 0.000 0.446 259 R N -1.170 119.342 120.500 0.020 0.000 2.709 259 R HA 0.519 4.871 4.340 0.020 0.000 0.270 259 R C -1.710 174.599 176.300 0.015 0.000 1.038 259 R CA -0.926 55.185 56.100 0.017 0.000 0.872 259 R CB 1.327 31.637 30.300 0.016 0.000 1.259 259 R HN -0.164 nan 8.270 nan 0.000 0.473 260 V N 2.245 122.166 119.914 0.012 0.000 2.277 260 V HA 0.269 4.401 4.120 0.020 0.000 0.269 260 V C 0.118 176.217 176.094 0.007 0.000 1.036 260 V CA -0.645 61.661 62.300 0.011 0.000 0.821 260 V CB 0.829 32.658 31.823 0.010 0.000 1.052 260 V HN 0.685 nan 8.190 nan 0.000 0.462 261 K N 4.660 125.064 120.400 0.006 0.000 2.472 261 K HA 0.046 4.378 4.320 0.020 0.000 0.280 261 K C 0.442 177.042 176.600 -0.000 0.000 1.028 261 K CA 0.256 56.544 56.287 0.001 0.000 1.045 261 K CB 0.394 32.895 32.500 0.002 0.000 0.902 261 K HN 0.828 nan 8.250 nan 0.000 0.478 262 E N 4.488 124.686 120.200 -0.004 0.000 2.101 262 E HA 0.346 4.708 4.350 0.020 0.000 0.260 262 E C 0.408 177.003 176.600 -0.007 0.000 0.897 262 E CA -0.553 55.845 56.400 -0.003 0.000 0.744 262 E CB 1.186 30.884 29.700 -0.002 0.000 1.140 262 E HN 0.858 nan 8.360 nan 0.000 0.419 263 G N 3.364 112.162 108.800 -0.004 0.000 2.754 263 G HA2 -0.218 3.754 3.960 0.020 0.000 0.241 263 G HA3 -0.218 3.754 3.960 0.020 0.000 0.241 263 G C -0.402 174.494 174.900 -0.007 0.000 1.281 263 G CA -0.162 44.935 45.100 -0.005 0.000 0.971 263 G HN 0.669 nan 8.290 nan 0.000 0.569 264 S N 0.958 116.648 115.700 -0.017 0.000 2.543 264 S HA 0.511 4.993 4.470 0.020 0.000 0.273 264 S C -1.522 173.033 174.600 -0.074 0.000 1.152 264 S CA -0.672 57.515 58.200 -0.021 0.000 0.910 264 S CB 1.950 65.155 63.200 0.008 0.000 1.105 264 S HN 0.711 nan 8.310 nan 0.000 0.465 265 D N 2.270 122.592 120.400 -0.130 0.000 2.458 265 D HA 0.053 4.705 4.640 0.020 0.000 0.243 265 D C -0.535 175.518 176.300 -0.410 0.000 1.146 265 D CA 0.577 54.380 54.000 -0.328 0.000 0.877 265 D CB 0.555 41.051 40.800 -0.506 0.000 1.176 265 D HN 0.363 nan 8.370 nan 0.000 0.461 266 D N 2.028 122.205 120.400 -0.373 0.000 2.443 266 D HA 0.050 4.702 4.640 0.020 0.000 0.221 266 D C -0.119 176.002 176.300 -0.298 0.000 1.097 266 D CA -0.525 53.334 54.000 -0.235 0.000 0.865 266 D CB 0.223 40.967 40.800 -0.093 0.000 1.034 266 D HN 0.255 nan 8.370 nan 0.000 0.511 267 Y N 2.480 122.731 120.300 -0.080 0.000 2.461 267 Y HA 0.205 4.763 4.550 0.013 0.000 0.277 267 Y C 0.943 176.679 175.900 -0.273 0.000 1.182 267 Y CA -0.235 57.719 58.100 -0.243 0.000 1.276 267 Y CB -0.058 38.049 38.460 -0.589 0.000 1.087 267 Y HN 0.298 nan 8.280 nan 0.000 0.519 268 R N -0.410 120.087 120.500 -0.005 0.000 3.225 268 R HA -0.261 4.091 4.340 0.020 0.000 0.245 268 R C -1.165 175.166 176.300 0.053 0.000 0.928 268 R CA 0.179 56.311 56.100 0.053 0.000 0.632 268 R CB -2.432 27.930 30.300 0.104 0.000 1.038 268 R HN 0.276 nan 8.270 nan 0.000 0.461 269 Y N 1.090 121.334 120.300 -0.092 0.000 2.632 269 Y HA 0.107 4.667 4.550 0.016 0.000 0.329 269 Y C 0.829 176.661 175.900 -0.113 0.000 1.174 269 Y CA 0.602 58.544 58.100 -0.264 0.000 1.469 269 Y CB 0.261 38.275 38.460 -0.744 0.000 1.242 269 Y HN 0.238 nan 8.280 nan 0.000 0.540 270 F N 2.480 122.422 119.950 -0.014 0.000 2.641 270 F HA 0.678 5.217 4.527 0.020 0.000 0.308 270 F C -3.398 172.397 175.800 -0.008 0.000 1.105 270 F CA -3.733 54.247 58.000 -0.033 0.000 0.964 270 F CB 1.014 39.980 39.000 -0.057 0.000 1.294 270 F HN 0.111 nan 8.300 nan 0.000 0.442 271 P HA 0.029 nan 4.420 nan 0.000 0.261 271 P C -0.740 176.642 177.300 0.137 0.000 1.183 271 P CA 0.353 63.546 63.100 0.156 0.000 0.761 271 P CB 0.546 32.343 31.700 0.161 0.000 0.785 272 E N 6.624 126.841 120.200 0.028 0.000 2.220 272 E HA 0.044 4.406 4.350 0.020 0.000 0.272 272 E C -1.728 174.911 176.600 0.065 0.000 1.099 272 E CA -1.592 54.795 56.400 -0.021 0.000 0.907 272 E CB -0.001 29.675 29.700 -0.040 0.000 1.022 272 E HN 0.299 nan 8.360 nan 0.000 0.428 273 P HA -0.043 nan 4.420 nan 0.000 0.221 273 P C 0.101 177.436 177.300 0.058 0.000 1.150 273 P CA 0.678 63.827 63.100 0.082 0.000 0.800 273 P CB 0.343 32.095 31.700 0.087 0.000 0.787 274 D N -0.706 119.714 120.400 0.034 0.000 2.348 274 D HA 0.013 4.665 4.640 0.020 0.000 0.216 274 D C 0.700 177.014 176.300 0.024 0.000 0.970 274 D CA 0.800 54.814 54.000 0.023 0.000 0.889 274 D CB 0.100 40.904 40.800 0.007 0.000 0.912 274 D HN 0.271 nan 8.370 nan 0.000 0.524 275 I N 1.684 122.278 120.570 0.039 0.000 2.382 275 I HA 0.099 4.281 4.170 0.020 0.000 0.286 275 I C 0.308 176.508 176.117 0.139 0.000 1.002 275 I CA -1.113 60.232 61.300 0.075 0.000 1.135 275 I CB 2.123 40.150 38.000 0.044 0.000 1.288 275 I HN -0.281 nan 8.210 nan 0.000 0.448 276 V N 4.523 124.516 119.914 0.133 0.000 2.963 276 V HA 0.339 4.471 4.120 0.020 0.000 0.306 276 V C -2.232 173.978 176.094 0.193 0.000 1.077 276 V CA -1.269 61.114 62.300 0.139 0.000 1.124 276 V CB -0.480 31.411 31.823 0.113 0.000 0.987 276 V HN 0.519 nan 8.190 nan 0.000 0.487 277 P HA 0.262 nan 4.420 nan 0.000 0.268 277 P C -0.836 176.601 177.300 0.229 0.000 1.208 277 P CA -0.261 62.951 63.100 0.187 0.000 0.777 277 P CB 0.222 32.010 31.700 0.147 0.000 0.875 278 L N 2.825 124.183 121.223 0.224 0.000 2.289 278 L HA 0.326 4.678 4.340 0.020 0.000 0.285 278 L C -0.626 176.397 176.870 0.256 0.000 1.049 278 L CA -0.405 54.592 54.840 0.261 0.000 0.804 278 L CB 0.141 42.307 42.059 0.178 0.000 1.195 278 L HN 0.323 nan 8.230 nan 0.000 0.428 279 Y N 4.923 125.351 120.300 0.213 0.000 2.555 279 Y HA 0.513 5.075 4.550 0.020 0.000 0.326 279 Y C -0.360 175.689 175.900 0.247 0.000 0.984 279 Y CA -0.910 57.289 58.100 0.165 0.000 1.298 279 Y CB 0.621 39.170 38.460 0.148 0.000 1.094 279 Y HN 0.460 nan 8.280 nan 0.000 0.500 280 I N 7.075 127.460 120.570 -0.309 0.000 2.278 280 I HA 0.110 4.292 4.170 0.020 0.000 0.296 280 I C 0.199 176.101 176.117 -0.359 0.000 1.121 280 I CA -0.307 60.797 61.300 -0.326 0.000 1.267 280 I CB -0.076 37.563 38.000 -0.601 0.000 1.447 280 I HN 0.560 nan 8.210 nan 0.000 0.509 281 D N 4.485 124.828 120.400 -0.095 0.000 2.398 281 D HA 0.030 4.682 4.640 0.020 0.000 0.247 281 D C 0.236 176.554 176.300 0.030 0.000 1.227 281 D CA -0.504 53.456 54.000 -0.066 0.000 0.980 281 D CB 1.355 42.242 40.800 0.144 0.000 1.106 281 D HN 0.314 nan 8.370 nan 0.000 0.493 282 D N 0.326 120.749 120.400 0.038 0.000 2.092 282 D HA -0.157 4.495 4.640 0.020 0.000 0.193 282 D C 2.041 178.394 176.300 0.088 0.000 0.994 282 D CA 2.144 56.170 54.000 0.044 0.000 0.828 282 D CB -0.735 40.091 40.800 0.044 0.000 0.963 282 D HN 0.599 nan 8.370 nan 0.000 0.450 283 A N 0.821 123.709 122.820 0.113 0.000 1.948 283 A HA -0.214 4.118 4.320 0.020 0.000 0.220 283 A C 2.120 179.821 177.584 0.196 0.000 1.177 283 A CA 1.550 53.661 52.037 0.122 0.000 0.636 283 A CB -1.073 17.987 19.000 0.100 0.000 0.815 283 A HN 0.371 nan 8.150 nan 0.000 0.449 284 W N 0.957 122.259 121.300 0.002 0.000 2.378 284 W HA -0.109 4.563 4.660 0.021 0.000 0.313 284 W C 2.026 178.546 176.519 0.002 0.000 1.197 284 W CA 1.805 59.153 57.345 0.005 0.000 1.304 284 W CB -0.672 28.785 29.460 -0.005 0.000 1.148 284 W HN 0.356 nan 8.180 nan 0.000 0.494 285 K N -0.268 120.219 120.400 0.145 0.000 2.063 285 K HA -0.242 4.090 4.320 0.020 0.000 0.208 285 K C 1.841 178.472 176.600 0.051 0.000 1.048 285 K CA 1.887 58.170 56.287 -0.005 0.000 0.928 285 K CB -0.420 32.039 32.500 -0.068 0.000 0.713 285 K HN -0.049 nan 8.250 nan 0.000 0.442 286 E N 1.296 121.541 120.200 0.075 0.000 2.106 286 E HA -0.150 4.212 4.350 0.020 0.000 0.192 286 E C 1.939 178.588 176.600 0.082 0.000 0.984 286 E CA 1.224 57.662 56.400 0.063 0.000 0.806 286 E CB 0.020 29.755 29.700 0.059 0.000 0.750 286 E HN 0.109 nan 8.360 nan 0.000 0.458 287 R N -0.365 120.210 120.500 0.125 0.000 2.073 287 R HA -0.107 4.245 4.340 0.020 0.000 0.234 287 R C 2.174 178.554 176.300 0.134 0.000 1.134 287 R CA 1.650 57.828 56.100 0.130 0.000 0.952 287 R CB -0.278 30.122 30.300 0.166 0.000 0.850 287 R HN 0.167 nan 8.270 nan 0.000 0.433 288 V N 0.583 120.596 119.914 0.164 0.000 2.379 288 V HA -0.191 3.941 4.120 0.020 0.000 0.245 288 V C 2.481 178.617 176.094 0.070 0.000 1.044 288 V CA 1.811 64.192 62.300 0.134 0.000 1.036 288 V CB -0.601 31.298 31.823 0.126 0.000 0.664 288 V HN 0.375 nan 8.190 nan 0.000 0.453 289 R N 0.046 120.573 120.500 0.045 0.000 2.139 289 R HA -0.202 4.150 4.340 0.020 0.000 0.243 289 R C 2.177 178.491 176.300 0.023 0.000 1.145 289 R CA 1.431 57.542 56.100 0.019 0.000 0.976 289 R CB -0.128 30.177 30.300 0.009 0.000 0.866 289 R HN 0.445 nan 8.270 nan 0.000 0.449 290 Q N -0.384 119.439 119.800 0.038 0.000 2.488 290 Q HA -0.063 4.289 4.340 0.020 0.000 0.211 290 Q C 1.428 177.449 176.000 0.034 0.000 0.967 290 Q CA 1.562 57.386 55.803 0.034 0.000 0.926 290 Q CB 0.379 29.141 28.738 0.040 0.000 0.992 290 Q HN 0.513 nan 8.270 nan 0.000 0.506 291 T N -3.431 111.146 114.554 0.038 0.000 3.086 291 T HA 0.278 4.640 4.350 0.020 0.000 0.250 291 T C 0.797 175.502 174.700 0.008 0.000 1.074 291 T CA -0.211 61.908 62.100 0.032 0.000 0.988 291 T CB -0.017 68.884 68.868 0.055 0.000 0.988 291 T HN 0.003 nan 8.240 nan 0.000 0.530 292 I N 4.286 124.860 120.570 0.005 0.000 2.325 292 I HA 0.358 4.540 4.170 0.020 0.000 0.291 292 I C -1.758 174.365 176.117 0.010 0.000 1.019 292 I CA -2.334 58.963 61.300 -0.004 0.000 1.302 292 I CB 1.046 39.037 38.000 -0.016 0.000 1.401 292 I HN 0.129 nan 8.210 nan 0.000 0.485 293 P HA 0.214 nan 4.420 nan 0.000 0.279 293 P C -0.536 176.805 177.300 0.067 0.000 1.276 293 P CA -0.651 62.479 63.100 0.049 0.000 0.801 293 P CB 0.713 32.448 31.700 0.057 0.000 1.127 294 E N 0.005 120.250 120.200 0.075 0.000 2.480 294 E HA 0.073 4.435 4.350 0.020 0.000 0.258 294 E C -0.053 176.602 176.600 0.093 0.000 0.984 294 E CA 0.135 56.570 56.400 0.060 0.000 0.930 294 E CB 0.143 29.882 29.700 0.065 0.000 0.936 294 E HN 0.278 nan 8.360 nan 0.000 0.466 295 L N 5.033 126.227 121.223 -0.049 0.000 2.454 295 L HA 0.181 4.533 4.340 0.020 0.000 0.256 295 L C -1.482 175.146 176.870 -0.403 0.000 1.136 295 L CA -1.853 52.821 54.840 -0.277 0.000 0.804 295 L CB 0.107 42.003 42.059 -0.272 0.000 1.181 295 L HN 0.347 nan 8.230 nan 0.000 0.469 296 P HA -0.212 nan 4.420 nan 0.000 0.214 296 P C 0.665 177.796 177.300 -0.281 0.000 1.172 296 P CA 1.427 64.217 63.100 -0.516 0.000 0.925 296 P CB 0.143 31.515 31.700 -0.546 0.000 0.793 297 D N -1.057 119.208 120.400 -0.225 0.000 2.133 297 D HA -0.195 4.457 4.640 0.020 0.000 0.192 297 D C 1.884 178.111 176.300 -0.121 0.000 1.001 297 D CA 1.377 55.295 54.000 -0.136 0.000 0.844 297 D CB -0.641 40.103 40.800 -0.094 0.000 0.944 297 D HN 0.234 nan 8.370 nan 0.000 0.447 298 E N -0.076 120.051 120.200 -0.121 0.000 2.106 298 E HA -0.054 4.308 4.350 0.020 0.000 0.192 298 E C 2.163 178.693 176.600 -0.116 0.000 0.984 298 E CA 0.694 57.042 56.400 -0.086 0.000 0.806 298 E CB -0.003 29.661 29.700 -0.060 0.000 0.750 298 E HN 0.261 nan 8.360 nan 0.000 0.458 299 R N 0.578 120.966 120.500 -0.187 0.000 2.066 299 R HA -0.095 4.257 4.340 0.020 0.000 0.232 299 R C 2.298 178.226 176.300 -0.620 0.000 1.131 299 R CA 1.669 57.559 56.100 -0.350 0.000 0.955 299 R CB -0.384 29.708 30.300 -0.347 0.000 0.851 299 R HN 0.215 nan 8.270 nan 0.000 0.432 300 K N 0.643 120.759 120.400 -0.473 0.000 2.147 300 K HA -0.005 4.327 4.320 0.020 0.000 0.205 300 K C 2.057 178.590 176.600 -0.111 0.000 1.049 300 K CA 1.471 57.557 56.287 -0.335 0.000 0.936 300 K CB -0.219 32.184 32.500 -0.160 0.000 0.722 300 K HN 0.058 nan 8.250 nan 0.000 0.446 301 A N 2.016 124.785 122.820 -0.085 0.000 1.902 301 A HA -0.164 4.168 4.320 0.020 0.000 0.217 301 A C 1.953 179.561 177.584 0.042 0.000 1.181 301 A CA 1.713 53.745 52.037 -0.009 0.000 0.623 301 A CB -0.373 18.618 19.000 -0.014 0.000 0.818 301 A HN 0.378 nan 8.150 nan 0.000 0.443 302 K N -1.430 118.997 120.400 0.046 0.000 2.062 302 K HA -0.092 4.240 4.320 0.020 0.000 0.205 302 K C 1.841 178.617 176.600 0.294 0.000 1.051 302 K CA 1.373 57.749 56.287 0.148 0.000 0.941 302 K CB -0.351 32.249 32.500 0.167 0.000 0.719 302 K HN 0.523 nan 8.250 nan 0.000 0.440 303 Y N 0.803 121.160 120.300 0.095 0.000 2.256 303 Y HA -0.173 4.389 4.550 0.020 0.000 0.288 303 Y C 2.259 178.209 175.900 0.085 0.000 1.155 303 Y CA 0.318 58.489 58.100 0.118 0.000 1.203 303 Y CB -0.769 37.743 38.460 0.088 0.000 0.980 303 Y HN -0.175 nan 8.280 nan 0.000 0.530 304 V N -0.017 120.030 119.914 0.221 0.000 2.374 304 V HA -0.156 3.976 4.120 0.020 0.000 0.241 304 V C 1.956 178.114 176.094 0.107 0.000 1.034 304 V CA 1.517 63.899 62.300 0.137 0.000 1.037 304 V CB -0.355 31.526 31.823 0.097 0.000 0.682 304 V HN 0.342 nan 8.190 nan 0.000 0.463 305 N N -0.063 118.695 118.700 0.096 0.000 2.354 305 N HA -0.074 4.678 4.740 0.020 0.000 0.179 305 N C 1.674 177.231 175.510 0.078 0.000 1.021 305 N CA 1.061 54.156 53.050 0.074 0.000 0.887 305 N CB 0.236 38.758 38.487 0.058 0.000 0.974 305 N HN 0.614 nan 8.380 nan 0.000 0.437 306 E N 0.227 120.488 120.200 0.103 0.000 2.175 306 E HA 0.172 4.534 4.350 0.020 0.000 0.195 306 E C 1.642 178.297 176.600 0.092 0.000 0.934 306 E CA 0.143 56.598 56.400 0.093 0.000 0.870 306 E CB 0.272 30.035 29.700 0.106 0.000 0.838 306 E HN 0.158 nan 8.360 nan 0.000 0.474 307 L N 0.000 121.298 121.223 0.124 0.000 2.509 307 L HA 0.207 4.559 4.340 0.020 0.000 0.222 307 L C 1.387 178.314 176.870 0.095 0.000 1.123 307 L CA 0.472 55.376 54.840 0.106 0.000 0.856 307 L CB -0.013 42.124 42.059 0.130 0.000 0.985 307 L HN 0.332 nan 8.230 nan 0.000 0.456 308 G N 0.932 109.790 108.800 0.097 0.000 2.155 308 G HA2 -0.297 3.675 3.960 0.020 0.000 0.257 308 G HA3 -0.297 3.675 3.960 0.020 0.000 0.257 308 G C 0.331 175.281 174.900 0.084 0.000 0.983 308 G CA 0.023 45.171 45.100 0.079 0.000 0.676 308 G HN 0.239 nan 8.290 nan 0.000 0.528 309 L N 0.724 122.009 121.223 0.104 0.000 2.467 309 L HA 0.310 4.662 4.340 0.020 0.000 0.270 309 L C -1.382 175.544 176.870 0.094 0.000 1.205 309 L CA -1.770 53.127 54.840 0.095 0.000 0.828 309 L CB 0.470 42.584 42.059 0.091 0.000 1.101 309 L HN -0.058 nan 8.230 nan 0.000 0.479 310 P HA 0.006 nan 4.420 nan 0.000 0.269 310 P C -0.048 177.320 177.300 0.115 0.000 1.215 310 P CA -0.075 63.084 63.100 0.098 0.000 0.780 310 P CB 0.771 32.538 31.700 0.112 0.000 0.898 311 A N 2.163 125.048 122.820 0.109 0.000 1.978 311 A HA -0.265 4.067 4.320 0.020 0.000 0.220 311 A C 2.007 179.677 177.584 0.144 0.000 1.170 311 A CA 1.640 53.742 52.037 0.107 0.000 0.636 311 A CB -1.838 17.210 19.000 0.080 0.000 0.810 311 A HN 0.658 nan 8.150 nan 0.000 0.448 312 Y N 1.353 121.672 120.300 0.030 0.000 2.114 312 Y HA -0.239 4.322 4.550 0.020 0.000 0.284 312 Y C 1.873 177.822 175.900 0.080 0.000 1.143 312 Y CA 2.133 60.254 58.100 0.036 0.000 1.135 312 Y CB -0.591 37.871 38.460 0.004 0.000 0.980 312 Y HN 0.426 nan 8.280 nan 0.000 0.499 313 D N 0.160 120.580 120.400 0.034 0.000 2.092 313 D HA -0.221 4.431 4.640 0.020 0.000 0.193 313 D C 2.329 178.578 176.300 -0.084 0.000 0.994 313 D CA 1.892 55.839 54.000 -0.089 0.000 0.828 313 D CB -0.741 40.050 40.800 -0.016 0.000 0.963 313 D HN 0.457 nan 8.370 nan 0.000 0.450 314 A N 0.488 123.333 122.820 0.040 0.000 1.940 314 A HA -0.279 4.053 4.320 0.020 0.000 0.219 314 A C 2.083 179.681 177.584 0.023 0.000 1.176 314 A CA 1.978 54.086 52.037 0.119 0.000 0.631 314 A CB -0.917 18.160 19.000 0.130 0.000 0.814 314 A HN 0.484 nan 8.150 nan 0.000 0.446 315 H N -0.129 118.888 119.070 -0.089 0.000 2.326 315 H HA -0.065 4.503 4.556 0.019 0.000 0.301 315 H C 1.962 177.209 175.328 -0.136 0.000 1.081 315 H CA 2.092 58.077 56.048 -0.105 0.000 1.334 315 H CB -0.305 29.404 29.762 -0.089 0.000 1.385 315 H HN 0.217 nan 8.280 nan 0.000 0.504 316 V N 1.380 121.125 119.914 -0.281 0.000 2.343 316 V HA -0.221 3.911 4.120 0.020 0.000 0.247 316 V C 2.886 178.837 176.094 -0.239 0.000 1.051 316 V CA 1.186 63.287 62.300 -0.332 0.000 1.036 316 V CB -0.635 30.983 31.823 -0.342 0.000 0.654 316 V HN 0.246 nan 8.190 nan 0.000 0.451 317 L N 0.989 122.102 121.223 -0.184 0.000 2.275 317 L HA -0.077 4.275 4.340 0.020 0.000 0.215 317 L C 2.300 179.186 176.870 0.027 0.000 1.119 317 L CA 2.370 57.145 54.840 -0.108 0.000 0.790 317 L CB -1.315 40.598 42.059 -0.243 0.000 0.919 317 L HN 0.669 nan 8.230 nan 0.000 0.443 318 T N -5.515 109.023 114.554 -0.027 0.000 3.134 318 T HA 0.087 4.449 4.350 0.020 0.000 0.260 318 T C 1.625 176.361 174.700 0.059 0.000 1.027 318 T CA -0.208 61.919 62.100 0.044 0.000 0.913 318 T CB -0.057 68.756 68.868 -0.092 0.000 1.046 318 T HN -0.033 nan 8.240 nan 0.000 0.553 319 L N 3.132 124.317 121.223 -0.064 0.000 2.131 319 L HA 0.177 4.529 4.340 0.020 0.000 0.210 319 L C 1.189 178.119 176.870 0.101 0.000 1.092 319 L CA 1.483 56.282 54.840 -0.068 0.000 0.759 319 L CB -0.653 41.317 42.059 -0.147 0.000 0.903 319 L HN 0.699 nan 8.230 nan 0.000 0.435 320 T N -5.871 108.743 114.554 0.099 0.000 2.906 320 T HA 0.244 4.606 4.350 0.020 0.000 0.295 320 T C 0.683 175.235 174.700 -0.246 0.000 1.075 320 T CA -0.681 61.430 62.100 0.018 0.000 1.005 320 T CB 1.857 70.697 68.868 -0.047 0.000 1.136 320 T HN 0.006 nan 8.240 nan 0.000 0.498 321 K N 0.187 120.161 120.400 -0.710 0.000 2.097 321 K HA -0.099 4.233 4.320 0.020 0.000 0.205 321 K C 1.575 177.976 176.600 -0.332 0.000 1.050 321 K CA 1.426 57.138 56.287 -0.957 0.000 0.938 321 K CB -0.069 31.853 32.500 -0.964 0.000 0.718 321 K HN 0.634 nan 8.250 nan 0.000 0.442 322 E N 0.564 120.651 120.200 -0.187 0.000 2.051 322 E HA -0.199 4.163 4.350 0.020 0.000 0.192 322 E C 1.745 178.380 176.600 0.058 0.000 0.991 322 E CA 1.403 57.780 56.400 -0.038 0.000 0.799 322 E CB -0.218 29.468 29.700 -0.023 0.000 0.748 322 E HN 0.236 nan 8.360 nan 0.000 0.449 323 M N 0.306 119.919 119.600 0.022 0.000 2.080 323 M HA -0.144 4.348 4.480 0.020 0.000 0.260 323 M C 2.248 178.661 176.300 0.188 0.000 1.068 323 M CA 1.746 57.092 55.300 0.076 0.000 1.109 323 M CB -0.697 31.912 32.600 0.016 0.000 1.342 323 M HN 0.081 nan 8.290 nan 0.000 0.405 324 S N -0.182 115.611 115.700 0.155 0.000 2.356 324 S HA -0.178 4.304 4.470 0.020 0.000 0.223 324 S C 1.697 176.484 174.600 0.311 0.000 1.032 324 S CA 1.835 60.213 58.200 0.297 0.000 1.005 324 S CB -0.626 62.717 63.200 0.238 0.000 0.867 324 S HN 0.598 nan 8.310 nan 0.000 0.449 325 D N 0.132 120.631 120.400 0.165 0.000 2.117 325 D HA -0.078 4.574 4.640 0.020 0.000 0.197 325 D C 1.601 177.987 176.300 0.142 0.000 0.987 325 D CA 0.964 55.037 54.000 0.121 0.000 0.829 325 D CB -0.503 40.324 40.800 0.045 0.000 0.961 325 D HN 0.465 nan 8.370 nan 0.000 0.460 326 F N 0.660 120.647 119.950 0.062 0.000 2.134 326 F HA -0.184 4.355 4.527 0.020 0.000 0.299 326 F C 2.129 177.977 175.800 0.079 0.000 1.097 326 F CA 0.914 58.943 58.000 0.049 0.000 1.264 326 F CB -0.402 38.629 39.000 0.052 0.000 1.001 326 F HN -0.127 nan 8.300 nan 0.000 0.479 327 F N 1.346 121.451 119.950 0.258 0.000 2.069 327 F HA -0.201 4.339 4.527 0.020 0.000 0.298 327 F C 2.279 178.093 175.800 0.023 0.000 1.113 327 F CA 2.237 60.314 58.000 0.129 0.000 1.214 327 F CB -0.901 38.136 39.000 0.061 0.000 0.978 327 F HN 0.045 nan 8.300 nan 0.000 0.474 328 E N -0.665 119.441 120.200 -0.156 0.000 2.110 328 E HA -0.212 4.150 4.350 0.020 0.000 0.193 328 E C 2.386 178.858 176.600 -0.212 0.000 0.988 328 E CA 1.324 57.554 56.400 -0.283 0.000 0.804 328 E CB -0.381 29.316 29.700 -0.004 0.000 0.745 328 E HN 0.392 nan 8.360 nan 0.000 0.458 329 S N -0.348 115.267 115.700 -0.141 0.000 2.406 329 S HA -0.107 4.375 4.470 0.020 0.000 0.228 329 S C 1.963 176.491 174.600 -0.120 0.000 1.020 329 S CA 1.419 59.545 58.200 -0.123 0.000 0.965 329 S CB -0.107 62.966 63.200 -0.213 0.000 0.798 329 S HN 0.191 nan 8.310 nan 0.000 0.488 330 T N 2.989 117.409 114.554 -0.223 0.000 2.851 330 T HA 0.069 4.431 4.350 0.020 0.000 0.262 330 T C 1.740 176.370 174.700 -0.117 0.000 1.043 330 T CA 1.347 63.332 62.100 -0.191 0.000 1.140 330 T CB -0.404 68.422 68.868 -0.070 0.000 0.872 330 T HN 0.727 nan 8.240 nan 0.000 0.446 331 I N 1.162 121.585 120.570 -0.245 0.000 2.830 331 I HA 0.008 4.190 4.170 0.020 0.000 0.263 331 I C 2.257 178.292 176.117 -0.137 0.000 1.230 331 I CA 1.290 62.450 61.300 -0.233 0.000 1.480 331 I CB -0.569 37.160 38.000 -0.452 0.000 1.095 331 I HN 0.327 nan 8.210 nan 0.000 0.455 332 E N 0.744 120.886 120.200 -0.096 0.000 2.371 332 E HA -0.184 4.178 4.350 0.020 0.000 0.194 332 E C 1.193 177.751 176.600 -0.069 0.000 1.012 332 E CA 0.639 56.993 56.400 -0.076 0.000 0.860 332 E CB -0.446 29.210 29.700 -0.074 0.000 0.811 332 E HN 0.586 nan 8.360 nan 0.000 0.502 333 H N -0.145 118.852 119.070 -0.121 0.000 2.533 333 H HA 0.255 4.823 4.556 0.020 0.000 0.271 333 H C 1.041 176.323 175.328 -0.078 0.000 1.000 333 H CA 0.782 56.772 56.048 -0.097 0.000 1.149 333 H CB 0.906 30.604 29.762 -0.105 0.000 1.375 333 H HN 0.438 nan 8.280 nan 0.000 0.582 334 G N -0.633 108.171 108.800 0.007 0.000 2.175 334 G HA2 -0.238 3.734 3.960 0.020 0.000 0.244 334 G HA3 -0.238 3.734 3.960 0.020 0.000 0.244 334 G C 0.514 175.411 174.900 -0.005 0.000 0.982 334 G CA 0.016 45.110 45.100 -0.011 0.000 0.641 334 G HN 0.664 nan 8.290 nan 0.000 0.527 335 A N 0.248 123.066 122.820 -0.002 0.000 2.440 335 A HA 0.546 4.878 4.320 0.020 0.000 0.251 335 A C 0.377 177.961 177.584 0.000 0.000 1.089 335 A CA 0.654 52.690 52.037 -0.001 0.000 0.779 335 A CB 0.242 19.241 19.000 -0.002 0.000 1.022 335 A HN 0.761 nan 8.150 nan 0.000 0.492 336 D N 2.180 122.594 120.400 0.023 0.000 2.531 336 D HA 0.107 4.759 4.640 0.020 0.000 0.239 336 D C 1.200 177.538 176.300 0.062 0.000 1.144 336 D CA 0.275 54.298 54.000 0.038 0.000 0.869 336 D CB 0.644 41.477 40.800 0.055 0.000 1.160 336 D HN 0.165 nan 8.370 nan 0.000 0.484 337 V N 4.719 124.665 119.914 0.053 0.000 2.252 337 V HA -0.247 3.885 4.120 0.020 0.000 0.249 337 V C 2.497 178.701 176.094 0.184 0.000 1.056 337 V CA 1.496 63.859 62.300 0.105 0.000 1.022 337 V CB -0.565 31.308 31.823 0.084 0.000 0.641 337 V HN 0.646 nan 8.190 nan 0.000 0.445 338 K N -0.393 120.083 120.400 0.126 0.000 2.063 338 K HA -0.138 4.194 4.320 0.020 0.000 0.208 338 K C 2.017 178.695 176.600 0.129 0.000 1.048 338 K CA 1.520 57.874 56.287 0.113 0.000 0.928 338 K CB -0.685 31.863 32.500 0.080 0.000 0.713 338 K HN 0.298 nan 8.250 nan 0.000 0.442 339 L N 0.595 121.905 121.223 0.145 0.000 2.056 339 L HA -0.129 4.223 4.340 0.020 0.000 0.207 339 L C 2.358 179.399 176.870 0.285 0.000 1.078 339 L CA 1.697 56.662 54.840 0.207 0.000 0.749 339 L CB -1.092 41.085 42.059 0.197 0.000 0.901 339 L HN 0.144 nan 8.230 nan 0.000 0.433 340 T N -1.764 112.937 114.554 0.245 0.000 2.746 340 T HA -0.217 4.145 4.350 0.020 0.000 0.267 340 T C 2.172 177.058 174.700 0.310 0.000 1.039 340 T CA 1.625 63.899 62.100 0.290 0.000 1.142 340 T CB -0.331 68.693 68.868 0.261 0.000 0.866 340 T HN 0.345 nan 8.240 nan 0.000 0.444 341 S N 1.387 117.244 115.700 0.261 0.000 2.359 341 S HA -0.180 4.302 4.470 0.020 0.000 0.224 341 S C 2.072 176.685 174.600 0.022 0.000 1.035 341 S CA 1.253 59.483 58.200 0.051 0.000 1.018 341 S CB -0.516 62.668 63.200 -0.028 0.000 0.876 341 S HN 0.414 nan 8.310 nan 0.000 0.448 342 N N 0.153 118.878 118.700 0.042 0.000 2.084 342 N HA -0.109 4.643 4.740 0.020 0.000 0.190 342 N C 1.396 176.808 175.510 -0.162 0.000 1.030 342 N CA 1.462 54.474 53.050 -0.064 0.000 0.849 342 N CB -0.669 37.760 38.487 -0.097 0.000 1.012 342 N HN 0.582 nan 8.380 nan 0.000 0.423 343 W N 1.053 122.312 121.300 -0.068 0.000 2.363 343 W HA -0.015 4.657 4.660 0.020 0.000 0.296 343 W C 1.973 178.392 176.519 -0.167 0.000 1.212 343 W CA 0.153 57.402 57.345 -0.159 0.000 1.260 343 W CB -0.424 28.934 29.460 -0.169 0.000 1.131 343 W HN 0.023 nan 8.180 nan 0.000 0.530 344 L N -0.662 120.629 121.223 0.114 0.000 2.027 344 L HA -0.200 4.152 4.340 0.020 0.000 0.206 344 L C 2.294 179.145 176.870 -0.032 0.000 1.074 344 L CA 1.813 56.678 54.840 0.041 0.000 0.745 344 L CB -1.336 40.765 42.059 0.069 0.000 0.898 344 L HN 0.003 nan 8.230 nan 0.000 0.433 345 M N -1.640 117.923 119.600 -0.062 0.000 2.229 345 M HA -0.070 4.422 4.480 0.020 0.000 0.264 345 M C 1.826 178.081 176.300 -0.075 0.000 1.063 345 M CA 1.598 56.851 55.300 -0.078 0.000 1.114 345 M CB -0.678 31.875 32.600 -0.079 0.000 1.387 345 M HN 0.384 nan 8.290 nan 0.000 0.420 346 G N -0.640 108.079 108.800 -0.135 0.000 2.543 346 G HA2 0.237 4.209 3.960 0.020 0.000 0.221 346 G HA3 0.237 4.209 3.960 0.020 0.000 0.221 346 G C 1.295 176.082 174.900 -0.188 0.000 1.902 346 G CA 0.450 45.441 45.100 -0.180 0.000 0.838 346 G HN 0.393 nan 8.290 nan 0.000 0.650 347 G N 0.362 108.940 108.800 -0.370 0.000 2.574 347 G HA2 -0.241 3.731 3.960 0.020 0.000 0.220 347 G HA3 -0.241 3.731 3.960 0.020 0.000 0.220 347 G C 1.781 176.628 174.900 -0.088 0.000 1.173 347 G CA 2.014 46.926 45.100 -0.312 0.000 0.772 347 G HN 0.367 nan 8.290 nan 0.000 0.585 348 V N 1.351 121.205 119.914 -0.100 0.000 2.237 348 V HA -0.214 3.918 4.120 0.020 0.000 0.245 348 V C 2.692 178.892 176.094 0.176 0.000 1.046 348 V CA 2.015 64.411 62.300 0.161 0.000 1.007 348 V CB -0.632 31.240 31.823 0.081 0.000 0.638 348 V HN 0.323 nan 8.190 nan 0.000 0.445 349 N N 0.012 118.749 118.700 0.061 0.000 2.104 349 N HA -0.201 4.552 4.740 0.020 0.000 0.190 349 N C 1.885 177.440 175.510 0.076 0.000 1.024 349 N CA 1.679 54.758 53.050 0.048 0.000 0.853 349 N CB -0.269 38.219 38.487 0.001 0.000 1.008 349 N HN 0.612 nan 8.380 nan 0.000 0.424 350 E N -0.573 119.672 120.200 0.076 0.000 2.077 350 E HA -0.208 4.154 4.350 0.020 0.000 0.193 350 E C 1.723 178.405 176.600 0.135 0.000 0.989 350 E CA 0.926 57.372 56.400 0.076 0.000 0.800 350 E CB -0.193 29.537 29.700 0.050 0.000 0.746 350 E HN 0.434 nan 8.360 nan 0.000 0.452 351 Y N 0.924 121.298 120.300 0.123 0.000 2.200 351 Y HA -0.215 4.348 4.550 0.020 0.000 0.290 351 Y C 1.831 177.777 175.900 0.076 0.000 1.137 351 Y CA 1.074 59.266 58.100 0.154 0.000 1.163 351 Y CB -0.101 38.555 38.460 0.328 0.000 0.988 351 Y HN -0.034 nan 8.280 nan 0.000 0.518 352 L N 0.924 122.312 121.223 0.273 0.000 2.046 352 L HA -0.252 4.100 4.340 0.020 0.000 0.208 352 L C 2.122 178.993 176.870 0.001 0.000 1.077 352 L CA 1.697 56.616 54.840 0.133 0.000 0.747 352 L CB -1.237 40.888 42.059 0.110 0.000 0.896 352 L HN 0.305 nan 8.230 nan 0.000 0.432 353 N N -0.308 118.393 118.700 0.001 0.000 2.142 353 N HA -0.200 4.552 4.740 0.020 0.000 0.186 353 N C 1.853 177.328 175.510 -0.059 0.000 1.023 353 N CA 1.037 54.071 53.050 -0.026 0.000 0.852 353 N CB -0.216 38.263 38.487 -0.012 0.000 0.998 353 N HN 0.392 nan 8.380 nan 0.000 0.424 354 K N 0.819 121.168 120.400 -0.085 0.000 2.147 354 K HA -0.004 4.328 4.320 0.020 0.000 0.205 354 K C 0.651 177.153 176.600 -0.163 0.000 1.049 354 K CA 1.049 57.266 56.287 -0.116 0.000 0.936 354 K CB 0.143 32.566 32.500 -0.128 0.000 0.722 354 K HN 0.101 nan 8.250 nan 0.000 0.446 355 N N 0.852 119.412 118.700 -0.233 0.000 2.203 355 N HA -0.014 4.738 4.740 0.020 0.000 0.207 355 N C -0.712 174.726 175.510 -0.120 0.000 1.130 355 N CA 0.102 53.020 53.050 -0.221 0.000 0.861 355 N CB 0.854 39.114 38.487 -0.379 0.000 1.005 355 N HN 0.111 nan 8.380 nan 0.000 0.507 356 Q N 0.514 120.262 119.800 -0.087 0.000 2.437 356 Q HA -0.159 4.193 4.340 0.020 0.000 0.354 356 Q C -1.016 174.961 176.000 -0.039 0.000 1.402 356 Q CA 0.613 56.385 55.803 -0.052 0.000 1.020 356 Q CB -1.526 27.185 28.738 -0.044 0.000 1.220 356 Q HN 0.129 nan 8.270 nan 0.000 0.368 357 V N 0.570 120.469 119.914 -0.026 0.000 2.888 357 V HA 0.304 4.436 4.120 0.020 0.000 0.309 357 V C -0.127 175.978 176.094 0.019 0.000 1.114 357 V CA -0.747 61.554 62.300 0.001 0.000 0.940 357 V CB 2.447 34.284 31.823 0.024 0.000 1.021 357 V HN 0.426 nan 8.190 nan 0.000 0.426 358 E N 1.947 122.153 120.200 0.010 0.000 2.349 358 E HA 0.221 4.583 4.350 0.020 0.000 0.265 358 E C 0.635 177.240 176.600 0.009 0.000 1.064 358 E CA -0.394 56.008 56.400 0.002 0.000 0.886 358 E CB 1.408 31.102 29.700 -0.011 0.000 1.036 358 E HN 0.601 nan 8.360 nan 0.000 0.413 359 L N 3.776 124.990 121.223 -0.014 0.000 1.997 359 L HA -0.242 4.110 4.340 0.020 0.000 0.216 359 L C 1.521 178.381 176.870 -0.016 0.000 1.074 359 L CA 1.910 56.717 54.840 -0.055 0.000 0.763 359 L CB -0.417 41.572 42.059 -0.118 0.000 0.890 359 L HN 0.688 nan 8.230 nan 0.000 0.434 360 L N -0.678 120.559 121.223 0.022 0.000 2.549 360 L HA -0.101 4.251 4.340 0.020 0.000 0.229 360 L C 1.128 178.019 176.870 0.034 0.000 1.158 360 L CA 0.435 55.307 54.840 0.054 0.000 0.842 360 L CB -0.646 41.441 42.059 0.047 0.000 0.952 360 L HN 0.297 nan 8.230 nan 0.000 0.452 361 D N -0.750 119.663 120.400 0.022 0.000 2.349 361 D HA 0.018 4.670 4.640 0.020 0.000 0.214 361 D C 1.288 177.603 176.300 0.025 0.000 1.063 361 D CA 0.305 54.317 54.000 0.019 0.000 0.847 361 D CB 0.276 41.084 40.800 0.014 0.000 0.933 361 D HN 0.319 nan 8.370 nan 0.000 0.513 362 T N -2.470 112.098 114.554 0.022 0.000 2.888 362 T HA 0.294 4.656 4.350 0.020 0.000 0.283 362 T C 0.985 175.677 174.700 -0.013 0.000 1.013 362 T CA -0.521 61.582 62.100 0.005 0.000 0.938 362 T CB 1.606 70.450 68.868 -0.041 0.000 1.298 362 T HN -0.373 nan 8.240 nan 0.000 0.580 363 K N -0.370 119.998 120.400 -0.054 0.000 2.372 363 K HA 0.333 4.665 4.320 0.020 0.000 0.200 363 K C 0.157 176.729 176.600 -0.046 0.000 1.022 363 K CA -0.336 55.924 56.287 -0.045 0.000 1.125 363 K CB -0.418 32.045 32.500 -0.061 0.000 0.855 363 K HN 0.467 nan 8.250 nan 0.000 0.524 364 L N 1.925 123.115 121.223 -0.056 0.000 2.426 364 L HA 0.094 4.446 4.340 0.020 0.000 0.271 364 L C 0.253 177.266 176.870 0.238 0.000 1.169 364 L CA 0.613 55.463 54.840 0.016 0.000 0.836 364 L CB 0.779 42.797 42.059 -0.070 0.000 1.112 364 L HN 0.207 nan 8.230 nan 0.000 0.465 365 T N 0.783 115.475 114.554 0.230 0.000 2.896 365 T HA 0.510 4.872 4.350 0.020 0.000 0.297 365 T C -2.265 172.299 174.700 -0.227 0.000 1.108 365 T CA -1.678 60.446 62.100 0.039 0.000 1.004 365 T CB 1.665 70.483 68.868 -0.084 0.000 1.159 365 T HN 0.324 nan 8.240 nan 0.000 0.499 366 P HA -0.085 nan 4.420 nan 0.000 0.219 366 P C 1.296 178.179 177.300 -0.695 0.000 1.146 366 P CA 1.000 63.560 63.100 -0.899 0.000 0.808 366 P CB 0.259 31.387 31.700 -0.953 0.000 0.779 367 E N 0.362 120.197 120.200 -0.608 0.000 2.008 367 E HA -0.210 4.152 4.350 0.020 0.000 0.191 367 E C 1.696 178.190 176.600 -0.176 0.000 0.986 367 E CA 1.550 57.711 56.400 -0.398 0.000 0.807 367 E CB -0.410 29.184 29.700 -0.176 0.000 0.766 367 E HN 0.188 nan 8.360 nan 0.000 0.450 368 N N 0.675 119.305 118.700 -0.117 0.000 2.381 368 N HA -0.178 4.574 4.740 0.020 0.000 0.182 368 N C 1.782 177.257 175.510 -0.057 0.000 1.025 368 N CA 0.910 53.917 53.050 -0.071 0.000 0.888 368 N CB -0.341 38.109 38.487 -0.061 0.000 0.965 368 N HN 0.233 nan 8.380 nan 0.000 0.438 369 L N -0.004 121.204 121.223 -0.025 0.000 2.095 369 L HA 0.291 4.643 4.340 0.020 0.000 0.204 369 L C 2.262 179.107 176.870 -0.042 0.000 1.080 369 L CA 1.406 56.260 54.840 0.024 0.000 0.759 369 L CB -1.052 41.137 42.059 0.217 0.000 0.914 369 L HN 0.233 nan 8.230 nan 0.000 0.439 370 A N -0.494 122.286 122.820 -0.067 0.000 1.972 370 A HA -0.039 4.293 4.320 0.020 0.000 0.219 370 A C 2.301 179.856 177.584 -0.048 0.000 1.169 370 A CA 1.412 53.417 52.037 -0.054 0.000 0.635 370 A CB -1.510 17.459 19.000 -0.051 0.000 0.810 370 A HN 0.521 nan 8.150 nan 0.000 0.446 371 G N -0.541 108.226 108.800 -0.055 0.000 2.421 371 G HA2 -0.278 3.694 3.960 0.020 0.000 0.216 371 G HA3 -0.278 3.694 3.960 0.020 0.000 0.216 371 G C 1.664 176.523 174.900 -0.067 0.000 1.171 371 G CA 1.240 46.311 45.100 -0.048 0.000 0.775 371 G HN 0.498 nan 8.290 nan 0.000 0.543 372 M N 0.117 119.658 119.600 -0.100 0.000 2.086 372 M HA -0.006 4.486 4.480 0.020 0.000 0.261 372 M C 2.525 178.724 176.300 -0.169 0.000 1.067 372 M CA 1.467 56.678 55.300 -0.148 0.000 1.116 372 M CB -0.251 32.219 32.600 -0.216 0.000 1.348 372 M HN 0.246 nan 8.290 nan 0.000 0.407 373 I N 0.301 120.766 120.570 -0.174 0.000 2.264 373 I HA -0.339 3.843 4.170 0.020 0.000 0.248 373 I C 2.227 178.316 176.117 -0.048 0.000 1.111 373 I CA 1.433 62.658 61.300 -0.126 0.000 1.382 373 I CB -0.499 37.462 38.000 -0.065 0.000 1.060 373 I HN 0.343 nan 8.210 nan 0.000 0.418 374 K N 0.319 120.695 120.400 -0.039 0.000 2.097 374 K HA -0.156 4.176 4.320 0.020 0.000 0.206 374 K C 1.962 178.553 176.600 -0.015 0.000 1.049 374 K CA 1.164 57.440 56.287 -0.017 0.000 0.933 374 K CB -0.114 32.377 32.500 -0.015 0.000 0.717 374 K HN 0.121 nan 8.250 nan 0.000 0.442 375 L N 0.721 121.927 121.223 -0.029 0.000 2.201 375 L HA -0.105 4.247 4.340 0.020 0.000 0.212 375 L C 1.935 178.801 176.870 -0.006 0.000 1.105 375 L CA 1.467 56.295 54.840 -0.020 0.000 0.775 375 L CB -0.263 41.777 42.059 -0.031 0.000 0.913 375 L HN 0.168 nan 8.230 nan 0.000 0.440 376 I N -1.275 119.290 120.570 -0.008 0.000 2.716 376 I HA -0.173 4.009 4.170 0.020 0.000 0.259 376 I C 2.411 178.553 176.117 0.042 0.000 1.172 376 I CA 0.626 61.944 61.300 0.030 0.000 1.478 376 I CB -0.121 37.914 38.000 0.060 0.000 1.104 376 I HN 0.345 nan 8.210 nan 0.000 0.439 377 E N 1.624 121.843 120.200 0.030 0.000 2.072 377 E HA -0.263 4.099 4.350 0.020 0.000 0.190 377 E C 1.458 178.073 176.600 0.025 0.000 0.982 377 E CA 1.682 58.102 56.400 0.033 0.000 0.803 377 E CB 0.106 29.822 29.700 0.027 0.000 0.755 377 E HN 0.568 nan 8.360 nan 0.000 0.453 378 D N -1.460 118.950 120.400 0.017 0.000 2.347 378 D HA 0.038 4.690 4.640 0.020 0.000 0.213 378 D C 1.248 177.557 176.300 0.016 0.000 0.985 378 D CA 0.908 54.916 54.000 0.014 0.000 0.879 378 D CB 0.347 41.152 40.800 0.008 0.000 0.919 378 D HN 0.319 nan 8.370 nan 0.000 0.526 379 G N -0.894 107.918 108.800 0.020 0.000 2.159 379 G HA2 -0.301 3.671 3.960 0.020 0.000 0.227 379 G HA3 -0.301 3.671 3.960 0.020 0.000 0.227 379 G C 1.113 176.024 174.900 0.019 0.000 0.986 379 G CA 0.504 45.618 45.100 0.023 0.000 0.651 379 G HN 0.338 nan 8.290 nan 0.000 0.523 380 T N -0.199 114.364 114.554 0.014 0.000 2.904 380 T HA 0.254 4.616 4.350 0.020 0.000 0.267 380 T C 1.115 175.822 174.700 0.013 0.000 1.059 380 T CA 1.556 63.663 62.100 0.011 0.000 1.137 380 T CB 0.080 68.951 68.868 0.005 0.000 0.879 380 T HN 0.514 nan 8.240 nan 0.000 0.467 381 M N 1.952 121.561 119.600 0.015 0.000 2.259 381 M HA 0.411 4.903 4.480 0.020 0.000 0.304 381 M C -0.339 175.986 176.300 0.041 0.000 1.019 381 M CA -0.666 54.647 55.300 0.020 0.000 0.922 381 M CB 1.621 34.223 32.600 0.004 0.000 1.600 381 M HN 0.134 nan 8.290 nan 0.000 0.433 382 S N 2.208 117.937 115.700 0.048 0.000 2.645 382 S HA 0.279 4.761 4.470 0.020 0.000 0.266 382 S C 1.045 175.706 174.600 0.100 0.000 1.258 382 S CA -0.058 58.180 58.200 0.063 0.000 0.990 382 S CB 1.233 64.462 63.200 0.048 0.000 0.967 382 S HN 0.850 nan 8.310 nan 0.000 0.556 383 S N 0.475 116.243 115.700 0.114 0.000 2.402 383 S HA -0.149 4.333 4.470 0.020 0.000 0.229 383 S C 1.686 176.376 174.600 0.149 0.000 1.021 383 S CA 1.057 59.356 58.200 0.166 0.000 0.974 383 S CB -0.610 62.655 63.200 0.109 0.000 0.800 383 S HN 0.804 nan 8.310 nan 0.000 0.484 384 K N 1.030 121.488 120.400 0.095 0.000 2.057 384 K HA 0.110 4.442 4.320 0.020 0.000 0.206 384 K C 2.029 178.684 176.600 0.091 0.000 1.050 384 K CA 1.377 57.713 56.287 0.081 0.000 0.935 384 K CB -0.271 32.260 32.500 0.051 0.000 0.715 384 K HN 0.462 nan 8.250 nan 0.000 0.439 385 I N 0.769 121.388 120.570 0.082 0.000 2.439 385 I HA -0.179 4.003 4.170 0.020 0.000 0.251 385 I C 2.381 178.555 176.117 0.095 0.000 1.139 385 I CA 0.812 62.154 61.300 0.070 0.000 1.438 385 I CB -0.301 37.727 38.000 0.046 0.000 1.085 385 I HN 0.214 nan 8.210 nan 0.000 0.427 386 A N 1.100 123.999 122.820 0.132 0.000 1.940 386 A HA -0.229 4.103 4.320 0.020 0.000 0.219 386 A C 2.251 179.999 177.584 0.274 0.000 1.176 386 A CA 1.592 53.725 52.037 0.160 0.000 0.631 386 A CB -0.454 18.711 19.000 0.275 0.000 0.814 386 A HN 0.332 nan 8.150 nan 0.000 0.446 387 K N -0.446 120.127 120.400 0.287 0.000 2.360 387 K HA -0.101 4.231 4.320 0.020 0.000 0.201 387 K C 1.778 178.510 176.600 0.220 0.000 1.046 387 K CA 1.351 57.807 56.287 0.282 0.000 0.945 387 K CB -0.059 32.550 32.500 0.182 0.000 0.750 387 K HN 0.480 nan 8.250 nan 0.000 0.464 388 K N -0.076 120.418 120.400 0.156 0.000 2.168 388 K HA 0.026 4.358 4.320 0.020 0.000 0.201 388 K C 1.982 178.634 176.600 0.087 0.000 1.049 388 K CA 0.443 56.794 56.287 0.108 0.000 0.974 388 K CB 0.317 32.860 32.500 0.070 0.000 0.792 388 K HN -0.112 nan 8.250 nan 0.000 0.463 389 V N 1.302 121.263 119.914 0.077 0.000 2.323 389 V HA -0.198 3.934 4.120 0.020 0.000 0.244 389 V C 1.957 178.054 176.094 0.006 0.000 1.041 389 V CA 1.433 63.748 62.300 0.025 0.000 1.025 389 V CB -0.479 31.342 31.823 -0.003 0.000 0.656 389 V HN 0.185 nan 8.190 nan 0.000 0.451 390 F N 3.052 122.952 119.950 -0.082 0.000 2.063 390 F HA -0.152 4.387 4.527 0.020 0.000 0.298 390 F C 0.174 175.913 175.800 -0.102 0.000 1.109 390 F CA 2.415 60.339 58.000 -0.126 0.000 1.212 390 F CB -1.611 37.347 39.000 -0.070 0.000 0.973 390 F HN 0.227 nan 8.300 nan 0.000 0.480 391 P HA -0.221 nan 4.420 nan 0.000 0.216 391 P C 1.342 178.524 177.300 -0.196 0.000 1.150 391 P CA 1.946 64.958 63.100 -0.146 0.000 0.837 391 P CB -0.096 31.712 31.700 0.180 0.000 0.786 392 E N -0.083 120.039 120.200 -0.131 0.000 2.072 392 E HA -0.137 4.225 4.350 0.020 0.000 0.191 392 E C 2.000 178.492 176.600 -0.180 0.000 0.985 392 E CA 0.619 56.956 56.400 -0.105 0.000 0.801 392 E CB -1.181 28.484 29.700 -0.058 0.000 0.750 392 E HN 0.018 nan 8.360 nan 0.000 0.452 393 L N 0.126 121.193 121.223 -0.260 0.000 2.046 393 L HA 0.004 4.356 4.340 0.020 0.000 0.208 393 L C 2.136 178.784 176.870 -0.370 0.000 1.077 393 L CA 2.150 56.825 54.840 -0.275 0.000 0.747 393 L CB -0.920 40.979 42.059 -0.267 0.000 0.896 393 L HN 0.192 nan 8.230 nan 0.000 0.432 394 A N -0.980 121.443 122.820 -0.660 0.000 1.930 394 A HA 0.009 4.341 4.320 0.020 0.000 0.217 394 A C 2.372 179.725 177.584 -0.386 0.000 1.175 394 A CA 1.524 53.114 52.037 -0.744 0.000 0.627 394 A CB -0.889 17.161 19.000 -1.582 0.000 0.815 394 A HN 0.518 nan 8.150 nan 0.000 0.443 395 A N -0.562 122.112 122.820 -0.243 0.000 1.898 395 A HA 0.043 4.375 4.320 0.020 0.000 0.214 395 A C 1.874 179.430 177.584 -0.047 0.000 1.183 395 A CA 1.488 53.504 52.037 -0.035 0.000 0.622 395 A CB -0.101 18.924 19.000 0.042 0.000 0.824 395 A HN 0.454 nan 8.150 nan 0.000 0.444 396 K N -1.383 118.971 120.400 -0.076 0.000 2.447 396 K HA 0.382 4.715 4.320 0.020 0.000 0.205 396 K C 0.825 177.386 176.600 -0.065 0.000 1.059 396 K CA 0.269 56.523 56.287 -0.055 0.000 1.065 396 K CB 0.844 33.320 32.500 -0.041 0.000 0.885 396 K HN 0.581 nan 8.250 nan 0.000 0.545 397 G N 1.173 109.915 108.800 -0.095 0.000 2.601 397 G HA2 -0.086 3.886 3.960 0.020 0.000 0.261 397 G HA3 -0.086 3.886 3.960 0.020 0.000 0.261 397 G C 0.433 175.289 174.900 -0.075 0.000 1.289 397 G CA -0.179 44.870 45.100 -0.085 0.000 0.920 397 G HN 0.690 nan 8.290 nan 0.000 0.571 398 G N -0.962 107.803 108.800 -0.058 0.000 2.464 398 G HA2 0.417 4.389 3.960 0.020 0.000 0.216 398 G HA3 0.417 4.389 3.960 0.020 0.000 0.216 398 G C -0.330 174.539 174.900 -0.052 0.000 1.186 398 G CA 0.774 45.844 45.100 -0.049 0.000 1.010 398 G HN 2.897 nan 8.290 nan 0.000 0.585 399 N N -0.773 117.898 118.700 -0.049 0.000 2.369 399 N HA 0.743 5.495 4.740 0.020 0.000 0.287 399 N C 0.814 176.294 175.510 -0.050 0.000 1.067 399 N CA 0.647 53.668 53.050 -0.049 0.000 0.888 399 N CB 1.751 40.215 38.487 -0.037 0.000 1.616 399 N HN 1.520 nan 8.380 nan 0.000 0.482 400 A N 2.175 124.960 122.820 -0.058 0.000 1.881 400 A HA -0.338 3.994 4.320 0.020 0.000 0.219 400 A C 2.038 179.597 177.584 -0.041 0.000 1.215 400 A CA 2.348 54.351 52.037 -0.058 0.000 0.648 400 A CB -0.933 18.023 19.000 -0.072 0.000 0.832 400 A HN 0.808 nan 8.150 nan 0.000 0.455 401 K N -0.955 119.424 120.400 -0.035 0.000 2.015 401 K HA -0.269 4.063 4.320 0.020 0.000 0.216 401 K C 2.274 178.862 176.600 -0.020 0.000 1.052 401 K CA 2.368 58.641 56.287 -0.024 0.000 0.937 401 K CB -0.463 32.025 32.500 -0.021 0.000 0.719 401 K HN 0.431 nan 8.250 nan 0.000 0.446 402 Q N 0.345 120.131 119.800 -0.022 0.000 2.061 402 Q HA -0.073 4.279 4.340 0.020 0.000 0.204 402 Q C 2.042 178.030 176.000 -0.019 0.000 0.984 402 Q CA 2.152 57.943 55.803 -0.019 0.000 0.846 402 Q CB -0.268 28.457 28.738 -0.022 0.000 0.902 402 Q HN 0.511 nan 8.270 nan 0.000 0.421 403 I N -0.383 120.172 120.570 -0.026 0.000 2.226 403 I HA -0.304 3.878 4.170 0.020 0.000 0.245 403 I C 2.454 178.562 176.117 -0.016 0.000 1.100 403 I CA 1.363 62.648 61.300 -0.024 0.000 1.374 403 I CB -0.360 37.619 38.000 -0.036 0.000 1.057 403 I HN 0.361 nan 8.210 nan 0.000 0.413 404 M N 0.983 120.574 119.600 -0.016 0.000 2.086 404 M HA -0.256 4.236 4.480 0.020 0.000 0.261 404 M C 2.310 178.608 176.300 -0.004 0.000 1.067 404 M CA 2.114 57.410 55.300 -0.008 0.000 1.116 404 M CB -0.152 32.443 32.600 -0.009 0.000 1.348 404 M HN 0.260 nan 8.290 nan 0.000 0.407 405 E N -1.339 118.858 120.200 -0.005 0.000 2.170 405 E HA -0.143 4.219 4.350 0.020 0.000 0.191 405 E C 0.707 177.306 176.600 -0.002 0.000 0.981 405 E CA 0.967 57.366 56.400 -0.001 0.000 0.830 405 E CB -0.465 29.235 29.700 -0.000 0.000 0.775 405 E HN 0.451 nan 8.360 nan 0.000 0.470 406 D N 0.839 121.236 120.400 -0.005 0.000 2.371 406 D HA 0.003 4.655 4.640 0.020 0.000 0.234 406 D C 0.509 176.807 176.300 -0.004 0.000 1.049 406 D CA 0.375 54.372 54.000 -0.005 0.000 0.907 406 D CB -0.023 40.772 40.800 -0.008 0.000 0.891 406 D HN 0.214 nan 8.370 nan 0.000 0.531 407 N N -1.027 117.671 118.700 -0.002 0.000 2.118 407 N HA 0.095 4.847 4.740 0.020 0.000 0.226 407 N C 0.765 176.275 175.510 0.000 0.000 1.305 407 N CA 0.362 53.412 53.050 -0.001 0.000 0.890 407 N CB 1.603 40.090 38.487 -0.000 0.000 1.118 407 N HN 0.074 nan 8.380 nan 0.000 0.511 408 G N 1.752 110.553 108.800 0.001 0.000 2.272 408 G HA2 -0.233 3.739 3.960 0.020 0.000 0.280 408 G HA3 -0.233 3.739 3.960 0.020 0.000 0.280 408 G C 0.298 175.198 174.900 -0.001 0.000 1.067 408 G CA 0.033 45.134 45.100 0.001 0.000 0.902 408 G HN 0.188 nan 8.290 nan 0.000 0.500 409 L N 0.089 121.313 121.223 0.002 0.000 2.667 409 L HA 0.325 4.677 4.340 0.020 0.000 0.232 409 L C 1.597 178.470 176.870 0.005 0.000 1.138 409 L CA 0.390 55.232 54.840 0.003 0.000 0.921 409 L CB 0.791 42.854 42.059 0.007 0.000 1.180 409 L HN 0.606 nan 8.230 nan 0.000 0.487 410 V N -0.512 119.406 119.914 0.005 0.000 2.470 410 V HA 0.234 4.366 4.120 0.020 0.000 0.276 410 V C 0.165 176.265 176.094 0.010 0.000 1.040 410 V CA -0.413 61.892 62.300 0.009 0.000 1.008 410 V CB 0.795 32.626 31.823 0.014 0.000 0.990 410 V HN 0.455 nan 8.190 nan 0.000 0.477 411 Q N 5.154 124.960 119.800 0.010 0.000 2.267 411 Q HA 0.519 4.872 4.340 0.020 0.000 0.255 411 Q C -0.751 175.261 176.000 0.020 0.000 0.923 411 Q CA -0.669 55.138 55.803 0.007 0.000 0.925 411 Q CB 1.348 30.090 28.738 0.006 0.000 1.195 411 Q HN 0.909 nan 8.270 nan 0.000 0.417 412 I N 3.621 124.206 120.570 0.026 0.000 2.297 412 I HA 0.116 4.298 4.170 0.020 0.000 0.291 412 I C 0.205 176.352 176.117 0.049 0.000 1.033 412 I CA -0.066 61.270 61.300 0.061 0.000 1.253 412 I CB 1.337 39.414 38.000 0.130 0.000 1.396 412 I HN 0.694 nan 8.210 nan 0.000 0.476 413 S N 2.635 118.361 115.700 0.044 0.000 2.632 413 S HA 0.036 4.518 4.470 0.020 0.000 0.237 413 S C 0.053 174.674 174.600 0.036 0.000 1.037 413 S CA -0.524 57.696 58.200 0.034 0.000 1.009 413 S CB -0.037 63.177 63.200 0.023 0.000 0.974 413 S HN 0.857 nan 8.310 nan 0.000 0.544 414 D N 1.894 122.317 120.400 0.039 0.000 2.371 414 D HA 0.115 4.767 4.640 0.020 0.000 0.256 414 D C 0.771 177.091 176.300 0.033 0.000 1.193 414 D CA -0.321 53.697 54.000 0.029 0.000 0.881 414 D CB 0.578 41.391 40.800 0.023 0.000 1.143 414 D HN 0.123 nan 8.370 nan 0.000 0.473 415 E N 2.463 122.677 120.200 0.024 0.000 2.233 415 E HA -0.353 4.009 4.350 0.020 0.000 0.199 415 E C 1.759 178.368 176.600 0.015 0.000 1.004 415 E CA 1.262 57.676 56.400 0.022 0.000 0.819 415 E CB -0.062 29.646 29.700 0.014 0.000 0.738 415 E HN 0.694 nan 8.360 nan 0.000 0.478 416 A N 0.260 123.084 122.820 0.006 0.000 1.834 416 A HA -0.209 4.123 4.320 0.020 0.000 0.216 416 A C 2.448 180.015 177.584 -0.028 0.000 1.203 416 A CA 2.252 54.282 52.037 -0.012 0.000 0.621 416 A CB -1.214 17.777 19.000 -0.016 0.000 0.841 416 A HN 0.352 nan 8.150 nan 0.000 0.446 417 T N 0.618 115.157 114.554 -0.025 0.000 2.788 417 T HA -0.083 4.279 4.350 0.020 0.000 0.268 417 T C 1.787 176.472 174.700 -0.025 0.000 1.044 417 T CA 1.475 63.532 62.100 -0.072 0.000 1.139 417 T CB -0.449 68.410 68.868 -0.016 0.000 0.867 417 T HN 0.343 nan 8.240 nan 0.000 0.454 418 L N 0.341 121.627 121.223 0.106 0.000 2.131 418 L HA -0.060 4.292 4.340 0.020 0.000 0.210 418 L C 2.402 179.343 176.870 0.119 0.000 1.092 418 L CA 0.686 55.646 54.840 0.201 0.000 0.759 418 L CB -0.543 41.591 42.059 0.125 0.000 0.903 418 L HN 0.235 nan 8.230 nan 0.000 0.435 419 L N -0.008 121.236 121.223 0.034 0.000 2.141 419 L HA -0.169 4.183 4.340 0.020 0.000 0.209 419 L C 2.440 179.297 176.870 -0.021 0.000 1.094 419 L CA 1.706 56.552 54.840 0.009 0.000 0.763 419 L CB -0.456 41.598 42.059 -0.008 0.000 0.908 419 L HN 0.087 nan 8.230 nan 0.000 0.437 420 K N -1.364 118.980 120.400 -0.095 0.000 2.057 420 K HA -0.156 4.176 4.320 0.020 0.000 0.207 420 K C 1.994 178.491 176.600 -0.172 0.000 1.049 420 K CA 1.643 57.819 56.287 -0.185 0.000 0.931 420 K CB -0.327 31.974 32.500 -0.333 0.000 0.714 420 K HN 0.188 nan 8.250 nan 0.000 0.440 421 F N 0.673 120.608 119.950 -0.024 0.000 2.146 421 F HA -0.179 4.360 4.527 0.020 0.000 0.298 421 F C 2.310 178.089 175.800 -0.034 0.000 1.096 421 F CA 0.761 58.743 58.000 -0.030 0.000 1.275 421 F CB -0.801 38.179 39.000 -0.033 0.000 1.008 421 F HN -0.233 nan 8.300 nan 0.000 0.480 422 V N 0.455 120.459 119.914 0.150 0.000 2.295 422 V HA -0.312 3.820 4.120 0.020 0.000 0.246 422 V C 2.192 178.308 176.094 0.036 0.000 1.049 422 V CA 2.068 64.408 62.300 0.066 0.000 1.024 422 V CB -0.644 31.201 31.823 0.037 0.000 0.648 422 V HN 0.322 nan 8.190 nan 0.000 0.447 423 N N -0.062 118.649 118.700 0.019 0.000 2.166 423 N HA -0.200 4.552 4.740 0.020 0.000 0.186 423 N C 1.892 177.408 175.510 0.011 0.000 1.019 423 N CA 1.647 54.700 53.050 0.005 0.000 0.856 423 N CB -0.312 38.167 38.487 -0.015 0.000 0.993 423 N HN 0.701 nan 8.380 nan 0.000 0.426 424 E N 0.746 120.955 120.200 0.016 0.000 2.072 424 E HA -0.088 4.274 4.350 0.020 0.000 0.191 424 E C 1.815 178.438 176.600 0.039 0.000 0.985 424 E CA 1.010 57.425 56.400 0.024 0.000 0.801 424 E CB -0.019 29.702 29.700 0.035 0.000 0.750 424 E HN 0.292 nan 8.360 nan 0.000 0.452 425 A N 1.230 124.078 122.820 0.047 0.000 1.902 425 A HA -0.157 4.176 4.320 0.020 0.000 0.217 425 A C 2.139 179.747 177.584 0.040 0.000 1.181 425 A CA 1.082 53.137 52.037 0.029 0.000 0.623 425 A CB -0.514 18.490 19.000 0.007 0.000 0.818 425 A HN 0.307 nan 8.150 nan 0.000 0.443 426 L N 0.181 121.425 121.223 0.036 0.000 2.017 426 L HA -0.160 4.193 4.340 0.020 0.000 0.208 426 L C 1.990 178.896 176.870 0.060 0.000 1.073 426 L CA 2.077 56.945 54.840 0.046 0.000 0.745 426 L CB -1.716 40.363 42.059 0.033 0.000 0.894 426 L HN 0.351 nan 8.230 nan 0.000 0.432 427 D N -0.247 120.181 120.400 0.045 0.000 2.144 427 D HA -0.142 4.510 4.640 0.020 0.000 0.199 427 D C 1.697 178.030 176.300 0.054 0.000 0.984 427 D CA 0.884 54.910 54.000 0.044 0.000 0.834 427 D CB -0.135 40.678 40.800 0.021 0.000 0.955 427 D HN 0.308 nan 8.370 nan 0.000 0.465 428 N N 0.716 119.449 118.700 0.056 0.000 2.398 428 N HA 0.006 4.758 4.740 0.020 0.000 0.188 428 N C -0.223 175.347 175.510 0.100 0.000 1.122 428 N CA 0.261 53.350 53.050 0.065 0.000 0.866 428 N CB 0.312 38.830 38.487 0.053 0.000 0.970 428 N HN 0.197 nan 8.380 nan 0.000 0.462 429 N N 0.465 119.235 118.700 0.118 0.000 2.664 429 N HA -0.001 4.752 4.740 0.020 0.000 0.287 429 N C 0.566 176.158 175.510 0.136 0.000 1.869 429 N CA -0.023 53.130 53.050 0.171 0.000 0.832 429 N CB 1.159 39.812 38.487 0.277 0.000 1.293 429 N HN 0.279 nan 8.380 nan 0.000 0.498 430 E N 0.891 121.156 120.200 0.109 0.000 2.058 430 E HA -0.283 4.079 4.350 0.020 0.000 0.194 430 E C 1.625 178.266 176.600 0.068 0.000 0.997 430 E CA 1.613 58.072 56.400 0.099 0.000 0.801 430 E CB 0.359 30.126 29.700 0.112 0.000 0.746 430 E HN 0.170 nan 8.360 nan 0.000 0.450 431 Q N 0.450 120.278 119.800 0.045 0.000 2.135 431 Q HA -0.110 4.242 4.340 0.020 0.000 0.204 431 Q C 2.114 178.121 176.000 0.012 0.000 0.981 431 Q CA 2.201 58.009 55.803 0.008 0.000 0.856 431 Q CB -0.362 28.362 28.738 -0.023 0.000 0.902 431 Q HN 0.169 nan 8.270 nan 0.000 0.425 432 S N -1.012 114.709 115.700 0.034 0.000 2.368 432 S HA -0.088 4.394 4.470 0.020 0.000 0.224 432 S C 1.888 176.564 174.600 0.127 0.000 1.029 432 S CA 1.036 59.273 58.200 0.062 0.000 0.988 432 S CB -0.306 63.003 63.200 0.182 0.000 0.838 432 S HN 0.276 nan 8.310 nan 0.000 0.462 433 V N 1.690 121.680 119.914 0.126 0.000 2.282 433 V HA -0.239 3.893 4.120 0.020 0.000 0.249 433 V C 2.442 178.630 176.094 0.158 0.000 1.057 433 V CA 2.227 64.607 62.300 0.133 0.000 1.032 433 V CB -0.596 31.293 31.823 0.110 0.000 0.645 433 V HN 0.518 nan 8.190 nan 0.000 0.447 434 E N -0.203 120.056 120.200 0.099 0.000 2.106 434 E HA -0.223 4.139 4.350 0.020 0.000 0.192 434 E C 1.886 178.526 176.600 0.066 0.000 0.984 434 E CA 1.208 57.650 56.400 0.069 0.000 0.806 434 E CB -0.114 29.596 29.700 0.017 0.000 0.750 434 E HN 0.583 nan 8.360 nan 0.000 0.458 435 D N -0.281 120.157 120.400 0.064 0.000 2.182 435 D HA -0.201 4.451 4.640 0.020 0.000 0.201 435 D C 1.544 177.892 176.300 0.079 0.000 0.986 435 D CA 0.914 54.941 54.000 0.045 0.000 0.847 435 D CB -0.228 40.586 40.800 0.024 0.000 0.942 435 D HN 0.330 nan 8.370 nan 0.000 0.467 436 Y N 1.720 122.031 120.300 0.019 0.000 2.163 436 Y HA -0.140 4.422 4.550 0.020 0.000 0.288 436 Y C 2.095 178.007 175.900 0.019 0.000 1.136 436 Y CA 1.357 59.472 58.100 0.027 0.000 1.147 436 Y CB 0.004 38.489 38.460 0.041 0.000 0.987 436 Y HN -0.283 nan 8.280 nan 0.000 0.509 437 K N 0.533 120.941 120.400 0.013 0.000 2.280 437 K HA -0.120 4.212 4.320 0.020 0.000 0.202 437 K C 0.460 176.996 176.600 -0.106 0.000 1.047 437 K CA 1.256 57.501 56.287 -0.069 0.000 0.942 437 K CB -0.244 32.283 32.500 0.044 0.000 0.739 437 K HN 0.489 nan 8.250 nan 0.000 0.457 438 N N -0.374 118.280 118.700 -0.076 0.000 2.184 438 N HA 0.035 4.787 4.740 0.020 0.000 0.206 438 N C 0.264 175.727 175.510 -0.078 0.000 1.151 438 N CA 0.677 53.688 53.050 -0.065 0.000 0.878 438 N CB 0.830 39.296 38.487 -0.034 0.000 1.014 438 N HN 0.220 nan 8.380 nan 0.000 0.512 439 G N 2.271 111.003 108.800 -0.114 0.000 2.371 439 G HA2 -0.320 3.652 3.960 0.020 0.000 0.299 439 G HA3 -0.320 3.652 3.960 0.020 0.000 0.299 439 G C 0.753 175.629 174.900 -0.041 0.000 1.014 439 G CA 0.653 45.698 45.100 -0.092 0.000 1.097 439 G HN 0.211 nan 8.290 nan 0.000 0.512 440 K N -0.130 120.258 120.400 -0.021 0.000 2.458 440 K HA 0.475 4.807 4.320 0.020 0.000 0.194 440 K C 1.647 178.241 176.600 -0.010 0.000 1.024 440 K CA 1.390 57.666 56.287 -0.017 0.000 1.108 440 K CB -0.190 32.299 32.500 -0.019 0.000 0.846 440 K HN 1.365 nan 8.250 nan 0.000 0.518 441 G N -0.597 108.206 108.800 0.005 0.000 2.480 441 G HA2 -0.024 3.948 3.960 0.020 0.000 0.109 441 G HA3 -0.024 3.948 3.960 0.020 0.000 0.109 441 G C -1.443 173.485 174.900 0.046 0.000 1.172 441 G CA -0.782 44.327 45.100 0.015 0.000 1.091 441 G HN -0.084 nan 8.290 nan 0.000 0.464 442 K N 1.682 122.117 120.400 0.058 0.000 2.778 442 K HA 0.597 4.929 4.320 0.020 0.000 0.238 442 K C 1.320 178.007 176.600 0.146 0.000 1.233 442 K CA 0.262 56.607 56.287 0.096 0.000 1.195 442 K CB 0.640 33.191 32.500 0.086 0.000 1.743 442 K HN 0.611 nan 8.250 nan 0.000 0.418 443 A N 1.197 124.119 122.820 0.171 0.000 1.877 443 A HA -0.207 4.125 4.320 0.020 0.000 0.216 443 A C 2.178 179.894 177.584 0.219 0.000 1.186 443 A CA 1.392 53.560 52.037 0.220 0.000 0.620 443 A CB -0.195 18.965 19.000 0.267 0.000 0.822 443 A HN 0.458 nan 8.150 nan 0.000 0.443 444 M N 0.357 120.065 119.600 0.181 0.000 2.065 444 M HA -0.088 4.404 4.480 0.020 0.000 0.259 444 M C 2.020 178.359 176.300 0.066 0.000 1.069 444 M CA 2.105 57.444 55.300 0.066 0.000 1.110 444 M CB -0.999 31.653 32.600 0.086 0.000 1.328 444 M HN 0.341 nan 8.290 nan 0.000 0.405 445 G N -1.091 107.768 108.800 0.098 0.000 2.442 445 G HA2 -0.286 3.686 3.960 0.020 0.000 0.219 445 G HA3 -0.286 3.686 3.960 0.020 0.000 0.219 445 G C 1.441 176.392 174.900 0.086 0.000 1.141 445 G CA 1.031 46.177 45.100 0.076 0.000 0.763 445 G HN 0.542 nan 8.290 nan 0.000 0.554 446 F N 1.261 121.217 119.950 0.010 0.000 2.113 446 F HA 0.056 4.595 4.527 0.020 0.000 0.297 446 F C 2.447 178.245 175.800 -0.003 0.000 1.103 446 F CA 1.132 59.136 58.000 0.007 0.000 1.248 446 F CB -0.271 38.739 39.000 0.016 0.000 0.999 446 F HN 0.049 nan 8.300 nan 0.000 0.475 447 L N -0.501 120.683 121.223 -0.066 0.000 2.046 447 L HA -0.221 4.131 4.340 0.020 0.000 0.208 447 L C 2.382 179.135 176.870 -0.195 0.000 1.077 447 L CA 1.104 55.844 54.840 -0.166 0.000 0.747 447 L CB -1.006 41.037 42.059 -0.027 0.000 0.896 447 L HN 0.024 nan 8.230 nan 0.000 0.432 448 V N 0.340 120.178 119.914 -0.127 0.000 2.490 448 V HA -0.208 3.924 4.120 0.020 0.000 0.250 448 V C 2.612 178.612 176.094 -0.158 0.000 1.061 448 V CA 1.928 64.158 62.300 -0.116 0.000 1.064 448 V CB -1.224 30.556 31.823 -0.070 0.000 0.670 448 V HN 0.582 nan 8.190 nan 0.000 0.461 449 G N -1.047 107.635 108.800 -0.197 0.000 2.418 449 G HA2 -0.225 3.747 3.960 0.020 0.000 0.217 449 G HA3 -0.225 3.747 3.960 0.020 0.000 0.217 449 G C 1.484 176.228 174.900 -0.260 0.000 1.158 449 G CA 0.436 45.411 45.100 -0.209 0.000 0.771 449 G HN 0.444 nan 8.290 nan 0.000 0.545 450 Q N 0.206 119.778 119.800 -0.380 0.000 2.124 450 Q HA 0.015 4.367 4.340 0.020 0.000 0.202 450 Q C 2.697 178.581 176.000 -0.193 0.000 0.977 450 Q CA 0.753 56.369 55.803 -0.311 0.000 0.850 450 Q CB -0.260 28.251 28.738 -0.379 0.000 0.901 450 Q HN 0.580 nan 8.270 nan 0.000 0.429 451 I N 0.086 120.543 120.570 -0.188 0.000 2.252 451 I HA -0.247 3.935 4.170 0.020 0.000 0.245 451 I C 2.125 178.063 176.117 -0.299 0.000 1.102 451 I CA 0.711 61.892 61.300 -0.199 0.000 1.385 451 I CB -0.247 37.659 38.000 -0.157 0.000 1.064 451 I HN 0.181 nan 8.210 nan 0.000 0.414 452 M N 0.634 120.095 119.600 -0.231 0.000 2.117 452 M HA -0.184 4.308 4.480 0.020 0.000 0.262 452 M C 2.187 178.374 176.300 -0.189 0.000 1.065 452 M CA 1.769 56.942 55.300 -0.211 0.000 1.114 452 M CB -1.067 31.445 32.600 -0.147 0.000 1.361 452 M HN 0.164 nan 8.290 nan 0.000 0.408 453 K N -0.042 120.265 120.400 -0.157 0.000 2.025 453 K HA -0.028 4.304 4.320 0.020 0.000 0.207 453 K C 2.136 178.676 176.600 -0.102 0.000 1.049 453 K CA 1.427 57.647 56.287 -0.111 0.000 0.933 453 K CB -0.303 32.142 32.500 -0.093 0.000 0.714 453 K HN 0.282 nan 8.250 nan 0.000 0.438 454 A N 1.554 124.307 122.820 -0.110 0.000 1.908 454 A HA -0.164 4.168 4.320 0.020 0.000 0.218 454 A C 2.051 179.589 177.584 -0.077 0.000 1.181 454 A CA 2.185 54.205 52.037 -0.028 0.000 0.627 454 A CB -0.549 18.497 19.000 0.077 0.000 0.818 454 A HN 0.394 nan 8.150 nan 0.000 0.445 455 S N -1.243 114.209 115.700 -0.413 0.000 2.631 455 S HA 0.169 4.651 4.470 0.020 0.000 0.217 455 S C 0.463 174.936 174.600 -0.211 0.000 0.958 455 S CA 0.368 58.255 58.200 -0.521 0.000 0.920 455 S CB -0.414 62.151 63.200 -1.058 0.000 0.776 455 S HN 0.479 nan 8.310 nan 0.000 0.517 456 K N 1.034 121.353 120.400 -0.135 0.000 3.156 456 K HA -0.160 4.172 4.320 0.020 0.000 0.266 456 K C 0.670 177.218 176.600 -0.087 0.000 0.966 456 K CA 0.335 56.575 56.287 -0.079 0.000 0.719 456 K CB -2.457 30.022 32.500 -0.035 0.000 1.333 456 K HN 1.062 nan 8.250 nan 0.000 0.468 457 G N 0.540 109.269 108.800 -0.119 0.000 2.314 457 G HA2 -0.330 3.642 3.960 0.020 0.000 0.292 457 G HA3 -0.330 3.642 3.960 0.020 0.000 0.292 457 G C 0.385 175.231 174.900 -0.089 0.000 1.059 457 G CA 0.838 45.879 45.100 -0.099 0.000 0.982 457 G HN 0.634 nan 8.290 nan 0.000 0.505 458 Q N -0.910 118.815 119.800 -0.126 0.000 2.471 458 Q HA 0.459 4.811 4.340 0.020 0.000 0.259 458 Q C 1.692 177.632 176.000 -0.100 0.000 0.850 458 Q CA 0.223 55.973 55.803 -0.089 0.000 0.981 458 Q CB 0.563 29.262 28.738 -0.064 0.000 1.180 458 Q HN 0.989 nan 8.270 nan 0.000 0.571 459 A N 2.710 125.417 122.820 -0.188 0.000 2.567 459 A HA -0.041 4.291 4.320 0.020 0.000 0.240 459 A C 0.189 177.720 177.584 -0.088 0.000 1.053 459 A CA -0.034 51.904 52.037 -0.166 0.000 0.755 459 A CB -0.070 18.751 19.000 -0.299 0.000 0.978 459 A HN 0.258 nan 8.150 nan 0.000 0.507 460 N N 3.705 122.380 118.700 -0.042 0.000 2.427 460 N HA 0.059 4.811 4.740 0.020 0.000 0.269 460 N C -1.729 173.763 175.510 -0.030 0.000 1.235 460 N CA -1.530 51.505 53.050 -0.024 0.000 0.934 460 N CB 0.748 39.233 38.487 -0.003 0.000 1.121 460 N HN 0.225 nan 8.380 nan 0.000 0.480 461 P HA -0.238 nan 4.420 nan 0.000 0.216 461 P C 1.312 178.600 177.300 -0.020 0.000 1.167 461 P CA 1.585 64.666 63.100 -0.031 0.000 0.914 461 P CB 0.165 31.850 31.700 -0.025 0.000 0.793 462 Q N -0.654 119.140 119.800 -0.010 0.000 2.096 462 Q HA -0.165 4.187 4.340 0.020 0.000 0.204 462 Q C 2.040 178.039 176.000 -0.003 0.000 0.982 462 Q CA 1.411 57.212 55.803 -0.004 0.000 0.850 462 Q CB -0.507 28.232 28.738 0.001 0.000 0.901 462 Q HN 0.227 nan 8.270 nan 0.000 0.422 463 L N -0.366 120.856 121.223 -0.002 0.000 2.109 463 L HA -0.109 4.243 4.340 0.020 0.000 0.207 463 L C 2.411 179.282 176.870 0.001 0.000 1.086 463 L CA 0.417 55.259 54.840 0.003 0.000 0.760 463 L CB -0.366 41.699 42.059 0.009 0.000 0.910 463 L HN 0.115 nan 8.230 nan 0.000 0.437 464 V N 0.298 120.207 119.914 -0.009 0.000 2.261 464 V HA -0.278 3.854 4.120 0.020 0.000 0.246 464 V C 2.295 178.377 176.094 -0.020 0.000 1.047 464 V CA 1.776 64.068 62.300 -0.014 0.000 1.015 464 V CB -0.638 31.160 31.823 -0.041 0.000 0.642 464 V HN 0.496 nan 8.190 nan 0.000 0.446 465 N N -0.249 118.438 118.700 -0.021 0.000 2.036 465 N HA -0.275 4.477 4.740 0.020 0.000 0.195 465 N C 1.960 177.461 175.510 -0.015 0.000 1.037 465 N CA 2.003 55.042 53.050 -0.020 0.000 0.855 465 N CB -0.190 38.291 38.487 -0.010 0.000 1.033 465 N HN 0.593 nan 8.380 nan 0.000 0.423 466 Q N 0.400 120.197 119.800 -0.005 0.000 2.020 466 Q HA -0.132 4.220 4.340 0.020 0.000 0.202 466 Q C 2.234 178.232 176.000 -0.003 0.000 0.982 466 Q CA 1.022 56.825 55.803 0.000 0.000 0.838 466 Q CB -0.186 28.555 28.738 0.006 0.000 0.899 466 Q HN 0.202 nan 8.270 nan 0.000 0.423 467 L N 0.487 121.708 121.223 -0.002 0.000 2.042 467 L HA -0.199 4.153 4.340 0.020 0.000 0.210 467 L C 2.079 178.940 176.870 -0.016 0.000 1.076 467 L CA 1.445 56.284 54.840 -0.001 0.000 0.749 467 L CB -0.576 41.489 42.059 0.009 0.000 0.893 467 L HN 0.200 nan 8.230 nan 0.000 0.432 468 L N -0.307 120.898 121.223 -0.030 0.000 1.989 468 L HA -0.280 4.072 4.340 0.020 0.000 0.211 468 L C 2.672 179.481 176.870 -0.101 0.000 1.071 468 L CA 2.270 57.071 54.840 -0.065 0.000 0.749 468 L CB -0.586 41.425 42.059 -0.079 0.000 0.890 468 L HN 0.325 nan 8.230 nan 0.000 0.431 469 K N -0.936 119.416 120.400 -0.080 0.000 2.032 469 K HA -0.290 4.042 4.320 0.020 0.000 0.209 469 K C 2.190 178.777 176.600 -0.022 0.000 1.048 469 K CA 1.943 58.190 56.287 -0.066 0.000 0.927 469 K CB -0.239 32.261 32.500 0.001 0.000 0.712 469 K HN 0.408 nan 8.250 nan 0.000 0.441 470 Q N 0.166 119.962 119.800 -0.007 0.000 2.014 470 Q HA -0.228 4.124 4.340 0.020 0.000 0.207 470 Q C 1.737 177.742 176.000 0.008 0.000 0.993 470 Q CA 1.914 57.723 55.803 0.010 0.000 0.850 470 Q CB -0.009 28.734 28.738 0.008 0.000 0.916 470 Q HN 0.325 nan 8.270 nan 0.000 0.417 471 E N 0.531 120.726 120.200 -0.009 0.000 2.106 471 E HA -0.143 4.219 4.350 0.020 0.000 0.192 471 E C 2.187 178.784 176.600 -0.005 0.000 0.984 471 E CA 0.771 57.168 56.400 -0.005 0.000 0.806 471 E CB -0.274 29.418 29.700 -0.012 0.000 0.750 471 E HN 0.453 nan 8.360 nan 0.000 0.458 472 L N 1.144 122.336 121.223 -0.052 0.000 2.046 472 L HA -0.201 4.151 4.340 0.020 0.000 0.208 472 L C 1.988 178.921 176.870 0.105 0.000 1.077 472 L CA 1.186 55.986 54.840 -0.067 0.000 0.747 472 L CB -0.310 41.484 42.059 -0.441 0.000 0.896 472 L HN 0.015 nan 8.230 nan 0.000 0.432 473 D N 0.141 120.611 120.400 0.117 0.000 2.144 473 D HA -0.154 4.498 4.640 0.020 0.000 0.200 473 D C 2.105 178.464 176.300 0.098 0.000 0.978 473 D CA 1.065 55.157 54.000 0.153 0.000 0.833 473 D CB -0.022 40.850 40.800 0.120 0.000 0.961 473 D HN 0.273 nan 8.370 nan 0.000 0.470 474 K N 0.262 120.702 120.400 0.066 0.000 2.362 474 K HA -0.010 4.322 4.320 0.020 0.000 0.200 474 K C 1.029 177.663 176.600 0.056 0.000 1.046 474 K CA 0.582 56.899 56.287 0.050 0.000 0.952 474 K CB 0.124 32.644 32.500 0.034 0.000 0.753 474 K HN 0.019 nan 8.250 nan 0.000 0.466 475 R N 0.860 121.404 120.500 0.073 0.000 3.179 475 R HA 0.135 4.487 4.340 0.020 0.000 0.317 475 R C 0.348 176.703 176.300 0.092 0.000 1.331 475 R CA -0.225 55.922 56.100 0.079 0.000 1.184 475 R CB 0.091 30.439 30.300 0.079 0.000 1.408 475 R HN 0.014 nan 8.270 nan 0.000 0.598 476 L N 0.737 122.008 121.223 0.080 0.000 2.650 476 L HA 0.360 4.712 4.340 0.020 0.000 0.239 476 L C 0.785 177.689 176.870 0.057 0.000 1.412 476 L CA 0.653 55.534 54.840 0.068 0.000 1.219 476 L CB -1.453 40.636 42.059 0.050 0.000 1.534 476 L HN 0.531 nan 8.230 nan 0.000 0.430 477 E N -1.476 118.766 120.200 0.070 0.000 2.573 477 E HA 0.942 5.304 4.350 0.020 0.000 0.218 477 E C 0.157 176.808 176.600 0.084 0.000 0.777 477 E CA 0.598 57.040 56.400 0.071 0.000 0.970 477 E CB 0.694 30.440 29.700 0.076 0.000 1.666 477 E HN 2.357 nan 8.360 nan 0.000 0.384 478 H N -1.290 117.848 119.070 0.113 0.000 2.921 478 H HA 0.722 5.290 4.556 0.020 0.000 0.287 478 H C -0.571 174.873 175.328 0.192 0.000 1.434 478 H CA 0.008 56.124 56.048 0.114 0.000 1.178 478 H CB 0.896 30.679 29.762 0.034 0.000 1.836 478 H HN 1.522 nan 8.280 nan 0.000 0.495 479 H N -0.201 118.890 119.070 0.035 0.000 2.887 479 H HA 0.593 5.161 4.556 0.020 0.000 0.290 479 H C -1.778 173.584 175.328 0.056 0.000 1.429 479 H CA -0.099 55.977 56.048 0.047 0.000 1.137 479 H CB 1.073 30.865 29.762 0.049 0.000 1.824 479 H HN 1.116 nan 8.280 nan 0.000 0.520 480 H N 0.143 119.188 119.070 -0.041 0.000 2.985 480 H HA 0.480 5.048 4.556 0.020 0.000 0.360 480 H C -1.360 173.937 175.328 -0.052 0.000 1.221 480 H CA -0.119 55.815 56.048 -0.190 0.000 1.121 480 H CB 2.556 32.209 29.762 -0.182 0.000 1.854 480 H HN 1.021 nan 8.280 nan 0.000 0.551 481 H N 0.045 118.732 119.070 -0.639 0.000 3.068 481 H HA 0.364 4.932 4.556 0.020 0.000 0.342 481 H C -1.079 173.935 175.328 -0.522 0.000 1.284 481 H CA -0.769 55.065 56.048 -0.356 0.000 1.181 481 H CB 0.666 30.360 29.762 -0.113 0.000 1.898 481 H HN 0.455 nan 8.280 nan 0.000 0.540 482 H N 0.000 119.199 119.070 0.214 0.000 2.539 482 H HA 0.000 4.568 4.556 0.020 0.000 0.296 482 H CA 0.000 56.153 56.048 0.174 0.000 1.023 482 H CB 0.000 29.859 29.762 0.161 0.000 1.292 482 H HN 0.000 nan 8.280 nan 0.000 0.496