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 2uwh_1_C DATA FIRST_RESID 1 DATA SEQUENCE TIKEMPQPKT FGELKNLPLL NTDKPVQALM KIADELGEIF KFEAPGRVTR DATA SEQUENCE YLSSQRLIKE ACDESRFDKN LSQALKFVRD FFGDGLFTSW THEKNWKKAH DATA SEQUENCE NILLPSFSQQ AMKGYHAMMV DIAVQLVQKW ERLNADEHIE VPEDMTRLTL DATA SEQUENCE DTIGLCGFNY RFNSFYRDQP HPFITSMVRA LDEAMNKLQR ANPDDPAYDE DATA SEQUENCE NKRQFQEDIK VMNDLVDKII ADRKASGEQS DDLLTHMLNG KDPETGEPLD DATA SEQUENCE DENIRYQIIT FLIAGHETTS GLLSFALYFL VKNPHVLQKA AEEAARVLVD DATA SEQUENCE PVPSYKQVKQ LKYVGMVLNE ALRLWPTAPA FSLYAKEDTV LGGEYPLEKG DATA SEQUENCE DELMVLIPQL HRDKTIWGDD VEEFRPERFE NPSAIPQHAF KPFGNGQRAC DATA SEQUENCE IGQQFALHEA TLVLGMMLKH FDFEDHTNYE LDIKETLTLK PEGFVVKAKS DATA SEQUENCE KKIPLGGI 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.668 174.700 -0.053 0.000 1.109 1 T CA 0.000 62.080 62.100 -0.033 0.000 1.349 1 T CB 0.000 68.851 68.868 -0.028 0.000 0.612 2 I N 0.761 121.290 120.570 -0.068 0.000 2.454 2 I HA 0.270 4.590 4.170 0.250 0.000 0.254 2 I C 0.458 176.469 176.117 -0.177 0.000 1.156 2 I CA 1.932 63.170 61.300 -0.104 0.000 1.433 2 I CB -0.373 37.570 38.000 -0.096 0.000 1.082 2 I HN 0.605 nan 8.210 nan 0.000 0.432 3 K N 0.545 120.833 120.400 -0.187 0.000 2.931 3 K HA 0.026 4.496 4.320 0.250 0.000 0.321 3 K C -0.532 175.988 176.600 -0.133 0.000 1.191 3 K CA -0.359 55.799 56.287 -0.216 0.000 0.954 3 K CB 0.800 33.057 32.500 -0.404 0.000 1.350 3 K HN 0.251 nan 8.250 nan 0.000 0.396 4 E N 3.574 123.760 120.200 -0.023 0.000 2.819 4 E HA -0.222 4.278 4.350 0.250 0.000 0.291 4 E C -0.767 175.957 176.600 0.206 0.000 1.243 4 E CA 0.728 57.175 56.400 0.078 0.000 1.175 4 E CB 0.455 30.218 29.700 0.104 0.000 1.175 4 E HN 0.501 nan 8.360 nan 0.000 0.473 5 M N 1.218 120.940 119.600 0.204 0.000 2.221 5 M HA 0.263 4.893 4.480 0.250 0.000 0.259 5 M C -2.634 173.761 176.300 0.159 0.000 1.001 5 M CA -1.861 53.590 55.300 0.251 0.000 1.009 5 M CB 2.089 34.822 32.600 0.221 0.000 1.939 5 M HN 0.328 nan 8.290 nan 0.000 0.477 6 P HA -0.001 nan 4.420 nan 0.000 0.266 6 P C -1.624 175.768 177.300 0.152 0.000 1.186 6 P CA 0.435 63.616 63.100 0.134 0.000 0.767 6 P CB 0.386 32.179 31.700 0.155 0.000 0.820 7 Q N 2.634 122.481 119.800 0.078 0.000 2.295 7 Q HA 0.391 4.881 4.340 0.250 0.000 0.268 7 Q C -2.697 173.277 176.000 -0.043 0.000 1.010 7 Q CA -1.799 54.040 55.803 0.060 0.000 0.856 7 Q CB 1.910 30.668 28.738 0.032 0.000 1.349 7 Q HN 0.240 nan 8.270 nan 0.000 0.412 8 P HA 0.145 nan 4.420 nan 0.000 0.289 8 P C -0.959 176.221 177.300 -0.200 0.000 1.299 8 P CA -0.450 62.560 63.100 -0.150 0.000 0.766 8 P CB 0.640 32.242 31.700 -0.163 0.000 1.226 9 K N 0.368 120.622 120.400 -0.244 0.000 2.491 9 K HA 0.092 4.562 4.320 0.250 0.000 0.279 9 K C 0.425 176.527 176.600 -0.829 0.000 1.026 9 K CA 0.706 56.720 56.287 -0.455 0.000 1.070 9 K CB -0.242 32.027 32.500 -0.385 0.000 0.887 9 K HN 0.557 nan 8.250 nan 0.000 0.481 10 T N 0.154 114.259 114.554 -0.749 0.000 2.929 10 T HA 0.537 5.037 4.350 0.250 0.000 0.284 10 T C -0.145 174.061 174.700 -0.823 0.000 1.014 10 T CA -0.775 60.890 62.100 -0.725 0.000 1.051 10 T CB 0.564 69.231 68.868 -0.336 0.000 1.028 10 T HN 0.292 nan 8.240 nan 0.000 0.485 11 F N 1.243 121.162 119.950 -0.052 0.000 2.564 11 F HA 0.602 5.218 4.527 0.149 0.000 0.329 11 F C 1.401 177.184 175.800 -0.028 0.000 1.458 11 F CA -0.481 57.499 58.000 -0.034 0.000 1.117 11 F CB 0.251 39.234 39.000 -0.028 0.000 1.383 11 F HN 1.255 nan 8.300 nan 0.000 0.571 12 G N 0.601 109.447 108.800 0.076 0.000 2.582 12 G HA2 -0.334 3.777 3.960 0.250 0.000 0.288 12 G HA3 -0.334 3.777 3.960 0.250 0.000 0.288 12 G C 1.253 176.176 174.900 0.038 0.000 1.247 12 G CA 0.480 45.609 45.100 0.048 0.000 0.972 12 G HN 0.300 nan 8.290 nan 0.000 0.557 13 E N -0.566 119.658 120.200 0.039 0.000 2.113 13 E HA -0.205 4.295 4.350 0.250 0.000 0.210 13 E C 2.821 179.444 176.600 0.038 0.000 1.040 13 E CA 2.079 58.499 56.400 0.033 0.000 0.847 13 E CB -0.290 29.431 29.700 0.035 0.000 0.755 13 E HN 0.399 nan 8.360 nan 0.000 0.459 14 L N 0.549 121.810 121.223 0.063 0.000 2.275 14 L HA -0.148 4.342 4.340 0.250 0.000 0.215 14 L C 1.306 178.204 176.870 0.047 0.000 1.119 14 L CA 1.075 55.959 54.840 0.074 0.000 0.790 14 L CB -0.308 41.816 42.059 0.108 0.000 0.919 14 L HN 0.038 nan 8.230 nan 0.000 0.443 15 K N -0.869 119.540 120.400 0.016 0.000 1.979 15 K HA -0.358 4.112 4.320 0.250 0.000 0.143 15 K C 1.092 177.582 176.600 -0.182 0.000 1.185 15 K CA 2.073 58.298 56.287 -0.104 0.000 0.336 15 K CB -1.556 30.862 32.500 -0.136 0.000 0.680 15 K HN 0.257 nan 8.250 nan 0.000 0.783 16 N N 0.973 119.455 118.700 -0.363 0.000 2.373 16 N HA 0.045 4.935 4.740 0.250 0.000 0.181 16 N C 1.515 176.906 175.510 -0.198 0.000 1.082 16 N CA 0.224 52.986 53.050 -0.480 0.000 0.885 16 N CB 0.037 37.884 38.487 -1.067 0.000 0.977 16 N HN 0.217 nan 8.380 nan 0.000 0.462 17 L N 1.856 123.039 121.223 -0.067 0.000 2.051 17 L HA -0.132 4.358 4.340 0.250 0.000 0.214 17 L C -0.960 176.043 176.870 0.222 0.000 1.076 17 L CA 2.078 57.026 54.840 0.180 0.000 0.758 17 L CB -1.025 41.121 42.059 0.146 0.000 0.890 17 L HN 0.089 nan 8.230 nan 0.000 0.433 18 P HA -0.198 nan 4.420 nan 0.000 0.216 18 P C 2.030 179.435 177.300 0.176 0.000 1.150 18 P CA 1.404 64.600 63.100 0.159 0.000 0.843 18 P CB -0.066 31.688 31.700 0.090 0.000 0.787 19 L N -1.979 119.402 121.223 0.263 0.000 2.081 19 L HA -0.150 4.340 4.340 0.250 0.000 0.212 19 L C 1.291 178.260 176.870 0.165 0.000 1.080 19 L CA 0.894 55.863 54.840 0.214 0.000 0.754 19 L CB -0.957 41.244 42.059 0.236 0.000 0.893 19 L HN -0.017 nan 8.230 nan 0.000 0.433 20 L N 1.417 122.766 121.223 0.210 0.000 2.356 20 L HA 0.086 4.577 4.340 0.250 0.000 0.282 20 L C 0.758 177.687 176.870 0.098 0.000 1.132 20 L CA -0.068 54.849 54.840 0.128 0.000 0.923 20 L CB 0.138 42.280 42.059 0.138 0.000 1.278 20 L HN 0.324 nan 8.230 nan 0.000 0.436 21 N N -0.401 118.335 118.700 0.059 0.000 2.594 21 N HA -0.017 4.873 4.740 0.250 0.000 0.237 21 N C 0.860 176.380 175.510 0.018 0.000 1.057 21 N CA -0.333 52.738 53.050 0.036 0.000 0.883 21 N CB 0.106 38.608 38.487 0.025 0.000 1.538 21 N HN 0.281 nan 8.380 nan 0.000 0.451 22 T N 0.274 114.835 114.554 0.012 0.000 2.906 22 T HA -0.086 4.414 4.350 0.250 0.000 0.329 22 T C 0.242 174.939 174.700 -0.005 0.000 1.091 22 T CA 0.337 62.437 62.100 -0.000 0.000 1.127 22 T CB 0.129 68.995 68.868 -0.003 0.000 1.035 22 T HN 0.202 nan 8.240 nan 0.000 0.547 23 D N 3.203 123.595 120.400 -0.013 0.000 2.352 23 D HA 0.023 4.813 4.640 0.250 0.000 0.232 23 D C 0.382 176.669 176.300 -0.021 0.000 1.055 23 D CA 0.641 54.630 54.000 -0.018 0.000 0.891 23 D CB 0.247 41.033 40.800 -0.022 0.000 0.897 23 D HN 0.548 nan 8.370 nan 0.000 0.529 24 K N 1.015 121.404 120.400 -0.019 0.000 3.163 24 K HA 0.152 4.623 4.320 0.250 0.000 0.186 24 K C -1.856 174.736 176.600 -0.013 0.000 1.111 24 K CA -1.215 55.060 56.287 -0.020 0.000 0.918 24 K CB 1.819 34.302 32.500 -0.029 0.000 1.059 24 K HN -0.102 nan 8.250 nan 0.000 0.558 25 P HA -0.172 nan 4.420 nan 0.000 0.215 25 P C 1.473 178.745 177.300 -0.047 0.000 1.153 25 P CA 0.915 63.994 63.100 -0.034 0.000 0.853 25 P CB 0.271 31.948 31.700 -0.038 0.000 0.788 26 V N 0.760 120.666 119.914 -0.014 0.000 2.231 26 V HA -0.285 3.985 4.120 0.250 0.000 0.248 26 V C 2.899 179.013 176.094 0.033 0.000 1.054 26 V CA 2.189 64.496 62.300 0.012 0.000 1.015 26 V CB -1.557 30.305 31.823 0.065 0.000 0.638 26 V HN 0.120 nan 8.190 nan 0.000 0.444 27 Q N -0.616 119.222 119.800 0.064 0.000 2.135 27 Q HA -0.209 4.281 4.340 0.250 0.000 0.204 27 Q C 2.360 178.383 176.000 0.039 0.000 0.981 27 Q CA 1.804 57.662 55.803 0.092 0.000 0.856 27 Q CB -0.443 28.337 28.738 0.071 0.000 0.902 27 Q HN 0.712 nan 8.270 nan 0.000 0.425 28 A N 0.809 123.629 122.820 0.000 0.000 1.851 28 A HA -0.204 4.266 4.320 0.250 0.000 0.216 28 A C 2.031 179.584 177.584 -0.053 0.000 1.195 28 A CA 1.369 53.393 52.037 -0.022 0.000 0.622 28 A CB -0.880 18.105 19.000 -0.025 0.000 0.831 28 A HN 0.340 nan 8.150 nan 0.000 0.444 29 L N -1.036 120.128 121.223 -0.098 0.000 2.189 29 L HA -0.239 4.251 4.340 0.250 0.000 0.214 29 L C 2.804 179.650 176.870 -0.040 0.000 1.097 29 L CA 1.369 56.119 54.840 -0.150 0.000 0.764 29 L CB -0.395 41.453 42.059 -0.352 0.000 0.900 29 L HN 0.461 nan 8.230 nan 0.000 0.436 30 M N -1.029 118.567 119.600 -0.006 0.000 2.156 30 M HA -0.192 4.438 4.480 0.250 0.000 0.264 30 M C 2.245 178.551 176.300 0.011 0.000 1.067 30 M CA 1.643 56.958 55.300 0.026 0.000 1.131 30 M CB -0.233 32.401 32.600 0.057 0.000 1.368 30 M HN 0.080 nan 8.290 nan 0.000 0.416 31 K N 0.482 120.880 120.400 -0.005 0.000 2.147 31 K HA -0.086 4.385 4.320 0.250 0.000 0.205 31 K C 1.739 178.296 176.600 -0.072 0.000 1.049 31 K CA 1.155 57.428 56.287 -0.022 0.000 0.936 31 K CB -0.214 32.276 32.500 -0.017 0.000 0.722 31 K HN 0.360 nan 8.250 nan 0.000 0.446 32 I N 0.819 121.310 120.570 -0.133 0.000 2.315 32 I HA -0.215 4.105 4.170 0.250 0.000 0.248 32 I C 2.433 178.368 176.117 -0.302 0.000 1.117 32 I CA 0.842 61.956 61.300 -0.309 0.000 1.404 32 I CB -0.329 37.347 38.000 -0.540 0.000 1.071 32 I HN 0.096 nan 8.210 nan 0.000 0.419 33 A N 0.434 123.223 122.820 -0.052 0.000 2.019 33 A HA -0.206 4.264 4.320 0.250 0.000 0.219 33 A C 1.899 179.517 177.584 0.057 0.000 1.164 33 A CA 1.714 53.845 52.037 0.157 0.000 0.644 33 A CB -0.473 18.664 19.000 0.229 0.000 0.805 33 A HN 0.351 nan 8.150 nan 0.000 0.449 34 D N 0.045 120.449 120.400 0.006 0.000 2.097 34 D HA -0.123 4.667 4.640 0.250 0.000 0.197 34 D C 1.880 178.176 176.300 -0.007 0.000 0.984 34 D CA 1.548 55.551 54.000 0.005 0.000 0.826 34 D CB -0.268 40.531 40.800 -0.000 0.000 0.973 34 D HN 0.695 nan 8.370 nan 0.000 0.460 35 E N 0.889 121.064 120.200 -0.041 0.000 1.998 35 E HA -0.050 4.450 4.350 0.250 0.000 0.195 35 E C 2.499 179.080 176.600 -0.031 0.000 0.994 35 E CA 0.410 56.783 56.400 -0.046 0.000 0.835 35 E CB -0.349 29.302 29.700 -0.081 0.000 0.786 35 E HN 0.137 nan 8.360 nan 0.000 0.467 36 L N 0.384 121.564 121.223 -0.071 0.000 2.127 36 L HA -0.108 4.382 4.340 0.250 0.000 0.211 36 L C 1.458 178.371 176.870 0.073 0.000 1.089 36 L CA 1.098 55.926 54.840 -0.020 0.000 0.757 36 L CB -0.980 41.018 42.059 -0.101 0.000 0.899 36 L HN 0.472 nan 8.230 nan 0.000 0.434 37 G N 0.179 109.040 108.800 0.100 0.000 2.337 37 G HA2 -0.217 3.893 3.960 0.250 0.000 0.197 37 G HA3 -0.217 3.893 3.960 0.250 0.000 0.197 37 G C 0.394 175.372 174.900 0.129 0.000 1.238 37 G CA 0.029 45.191 45.100 0.104 0.000 1.119 37 G HN 0.354 nan 8.290 nan 0.000 0.514 38 E N -0.371 119.877 120.200 0.079 0.000 2.409 38 E HA 0.182 4.682 4.350 0.250 0.000 0.198 38 E C 1.134 177.718 176.600 -0.027 0.000 1.024 38 E CA 1.320 57.740 56.400 0.033 0.000 0.861 38 E CB 0.606 30.320 29.700 0.023 0.000 0.788 38 E HN 1.055 nan 8.360 nan 0.000 0.521 39 I N 0.054 120.620 120.570 -0.008 0.000 2.710 39 I HA 0.417 4.737 4.170 0.250 0.000 0.290 39 I C -1.831 174.311 176.117 0.041 0.000 1.318 39 I CA -1.231 59.986 61.300 -0.138 0.000 1.045 39 I CB 1.345 39.105 38.000 -0.399 0.000 1.307 39 I HN 0.066 nan 8.210 nan 0.000 0.424 40 F N 4.929 124.860 119.950 -0.031 0.000 2.645 40 F HA 0.596 5.278 4.527 0.259 0.000 0.310 40 F C -1.434 174.412 175.800 0.077 0.000 1.102 40 F CA -1.010 57.002 58.000 0.019 0.000 0.952 40 F CB 1.188 40.211 39.000 0.038 0.000 1.326 40 F HN 0.389 nan 8.300 nan 0.000 0.456 41 K N 1.657 122.241 120.400 0.308 0.000 2.144 41 K HA 0.556 5.026 4.320 0.250 0.000 0.270 41 K C -2.066 174.798 176.600 0.440 0.000 1.005 41 K CA -0.527 55.902 56.287 0.237 0.000 0.932 41 K CB 1.092 33.676 32.500 0.139 0.000 1.021 41 K HN 0.725 nan 8.250 nan 0.000 0.462 42 F N 2.650 122.726 119.950 0.211 0.000 2.557 42 F HA 0.332 4.891 4.527 0.054 0.000 0.316 42 F C -1.174 174.705 175.800 0.131 0.000 1.141 42 F CA -0.418 57.716 58.000 0.224 0.000 0.922 42 F CB 1.699 40.903 39.000 0.341 0.000 1.194 42 F HN 0.576 nan 8.300 nan 0.000 0.443 43 E N 3.862 123.820 120.200 -0.403 0.000 2.312 43 E HA 0.874 5.375 4.350 0.250 0.000 0.267 43 E C -1.381 175.012 176.600 -0.345 0.000 0.894 43 E CA -1.342 54.928 56.400 -0.218 0.000 0.773 43 E CB 2.354 31.969 29.700 -0.142 0.000 1.241 43 E HN 0.736 nan 8.360 nan 0.000 0.432 44 A N 1.835 124.607 122.820 -0.080 0.000 2.602 44 A HA 0.602 5.072 4.320 0.250 0.000 0.290 44 A C -2.758 174.840 177.584 0.024 0.000 1.114 44 A CA -1.597 50.431 52.037 -0.015 0.000 0.683 44 A CB 0.986 20.059 19.000 0.122 0.000 1.281 44 A HN 0.357 nan 8.150 nan 0.000 0.416 45 P HA 0.221 nan 4.420 nan 0.000 0.253 45 P C 0.901 178.229 177.300 0.047 0.000 1.170 45 P CA 2.579 65.705 63.100 0.043 0.000 0.806 45 P CB -0.070 31.663 31.700 0.056 0.000 0.775 46 G N 2.589 111.409 108.800 0.033 0.000 2.141 46 G HA2 -0.228 3.882 3.960 0.250 0.000 0.242 46 G HA3 -0.228 3.882 3.960 0.250 0.000 0.242 46 G C -0.031 174.885 174.900 0.027 0.000 0.982 46 G CA -0.094 45.023 45.100 0.028 0.000 0.662 46 G HN 0.758 nan 8.290 nan 0.000 0.527 47 R N -2.037 118.486 120.500 0.037 0.000 2.663 47 R HA 0.808 5.298 4.340 0.250 0.000 0.267 47 R C -1.786 174.554 176.300 0.065 0.000 1.038 47 R CA -0.585 55.544 56.100 0.047 0.000 0.886 47 R CB 2.152 32.485 30.300 0.056 0.000 1.249 47 R HN 1.066 nan 8.270 nan 0.000 0.463 48 V N 0.462 120.417 119.914 0.069 0.000 2.817 48 V HA 0.700 4.970 4.120 0.250 0.000 0.303 48 V C -1.656 174.482 176.094 0.074 0.000 1.151 48 V CA 0.064 62.413 62.300 0.081 0.000 0.929 48 V CB 2.296 34.146 31.823 0.045 0.000 1.030 48 V HN 1.065 nan 8.190 nan 0.000 0.427 49 T N 5.512 120.129 114.554 0.104 0.000 2.762 49 T HA 0.694 5.194 4.350 0.250 0.000 0.301 49 T C -1.429 173.261 174.700 -0.017 0.000 1.299 49 T CA -0.684 61.416 62.100 0.001 0.000 1.005 49 T CB 1.878 70.685 68.868 -0.101 0.000 1.377 49 T HN 0.852 nan 8.240 nan 0.000 0.504 50 R N 1.295 121.684 120.500 -0.185 0.000 2.439 50 R HA 0.492 4.982 4.340 0.250 0.000 0.310 50 R C -1.500 174.516 176.300 -0.473 0.000 0.955 50 R CA -0.590 55.366 56.100 -0.240 0.000 0.853 50 R CB 1.243 31.416 30.300 -0.213 0.000 1.171 50 R HN 0.492 nan 8.270 nan 0.000 0.449 51 Y N 3.344 123.243 120.300 -0.668 0.000 2.336 51 Y HA 0.327 5.048 4.550 0.285 0.000 0.335 51 Y C 0.089 175.624 175.900 -0.608 0.000 1.046 51 Y CA -0.249 57.392 58.100 -0.764 0.000 1.198 51 Y CB 0.910 38.626 38.460 -1.241 0.000 1.182 51 Y HN 0.277 nan 8.280 nan 0.000 0.502 52 L N 2.341 123.359 121.223 -0.342 0.000 2.346 52 L HA 0.504 4.994 4.340 0.250 0.000 0.274 52 L C 0.380 177.145 176.870 -0.175 0.000 1.007 52 L CA -0.370 54.310 54.840 -0.265 0.000 0.818 52 L CB 1.927 43.801 42.059 -0.309 0.000 1.284 52 L HN 0.581 nan 8.230 nan 0.000 0.424 53 S N -0.907 114.730 115.700 -0.105 0.000 2.679 53 S HA 0.057 4.677 4.470 0.250 0.000 0.258 53 S C 0.334 174.922 174.600 -0.019 0.000 1.068 53 S CA -0.323 57.847 58.200 -0.051 0.000 1.115 53 S CB 0.767 63.968 63.200 0.002 0.000 1.078 53 S HN 0.740 nan 8.310 nan 0.000 0.603 54 S N 1.946 117.630 115.700 -0.027 0.000 2.499 54 S HA 0.348 4.968 4.470 0.250 0.000 0.279 54 S C 0.844 175.445 174.600 0.002 0.000 1.219 54 S CA -0.537 57.665 58.200 0.003 0.000 1.062 54 S CB 1.441 64.644 63.200 0.006 0.000 0.978 54 S HN 0.160 nan 8.310 nan 0.000 0.489 55 Q N 3.069 122.891 119.800 0.036 0.000 2.152 55 Q HA -0.263 4.227 4.340 0.250 0.000 0.206 55 Q C 2.117 178.136 176.000 0.032 0.000 0.985 55 Q CA 2.248 58.080 55.803 0.048 0.000 0.863 55 Q CB -0.277 28.487 28.738 0.044 0.000 0.904 55 Q HN 0.977 nan 8.270 nan 0.000 0.422 56 R N -0.468 120.044 120.500 0.019 0.000 2.081 56 R HA -0.092 4.398 4.340 0.250 0.000 0.235 56 R C 2.421 178.728 176.300 0.011 0.000 1.131 56 R CA 1.606 57.719 56.100 0.021 0.000 0.960 56 R CB -0.637 29.677 30.300 0.023 0.000 0.856 56 R HN 0.269 nan 8.270 nan 0.000 0.436 57 L N 0.301 121.513 121.223 -0.017 0.000 2.179 57 L HA 0.039 4.530 4.340 0.250 0.000 0.208 57 L C 2.469 179.267 176.870 -0.119 0.000 1.096 57 L CA 0.697 55.500 54.840 -0.063 0.000 0.779 57 L CB -0.176 41.822 42.059 -0.102 0.000 0.922 57 L HN 0.172 nan 8.230 nan 0.000 0.443 58 I N 0.400 120.908 120.570 -0.103 0.000 2.353 58 I HA -0.276 4.044 4.170 0.250 0.000 0.248 58 I C 2.649 178.702 176.117 -0.107 0.000 1.119 58 I CA 1.114 62.332 61.300 -0.137 0.000 1.417 58 I CB -0.194 37.745 38.000 -0.102 0.000 1.078 58 I HN 0.263 nan 8.210 nan 0.000 0.421 59 K N 1.351 121.755 120.400 0.007 0.000 2.103 59 K HA -0.218 4.252 4.320 0.250 0.000 0.207 59 K C 1.687 178.306 176.600 0.032 0.000 1.048 59 K CA 1.701 58.056 56.287 0.114 0.000 0.930 59 K CB -0.234 32.402 32.500 0.227 0.000 0.716 59 K HN 0.356 nan 8.250 nan 0.000 0.444 60 E N 0.515 120.719 120.200 0.006 0.000 2.072 60 E HA -0.127 4.373 4.350 0.250 0.000 0.191 60 E C 2.164 178.762 176.600 -0.003 0.000 0.985 60 E CA 0.943 57.371 56.400 0.046 0.000 0.801 60 E CB -0.144 29.596 29.700 0.067 0.000 0.750 60 E HN 0.530 nan 8.360 nan 0.000 0.452 61 A N 0.677 123.334 122.820 -0.272 0.000 1.940 61 A HA -0.200 4.270 4.320 0.250 0.000 0.219 61 A C 2.237 179.702 177.584 -0.199 0.000 1.176 61 A CA 1.128 52.835 52.037 -0.550 0.000 0.631 61 A CB -0.682 17.986 19.000 -0.554 0.000 0.814 61 A HN 0.357 nan 8.150 nan 0.000 0.446 62 C N 0.383 119.548 119.300 -0.224 0.000 2.576 62 C HA 0.075 4.685 4.460 0.250 0.000 0.267 62 C C 0.880 175.774 174.990 -0.161 0.000 1.364 62 C CA -0.234 58.601 59.018 -0.305 0.000 1.723 62 C CB -1.512 25.700 27.740 -0.880 0.000 1.778 62 C HN 0.584 nan 8.230 nan 0.000 0.572 63 D N 1.746 122.149 120.400 0.004 0.000 2.342 63 D HA -0.016 4.774 4.640 0.250 0.000 0.260 63 D C 1.269 177.616 176.300 0.079 0.000 1.278 63 D CA 0.135 54.184 54.000 0.082 0.000 0.910 63 D CB 0.445 41.321 40.800 0.126 0.000 1.079 63 D HN 0.636 nan 8.370 nan 0.000 0.496 64 E N 1.414 121.629 120.200 0.025 0.000 2.502 64 E HA -0.083 4.417 4.350 0.250 0.000 0.194 64 E C 0.882 177.450 176.600 -0.053 0.000 1.062 64 E CA 0.094 56.485 56.400 -0.016 0.000 0.867 64 E CB -0.071 29.610 29.700 -0.031 0.000 0.888 64 E HN 0.329 nan 8.360 nan 0.000 0.510 65 S N 0.226 115.897 115.700 -0.049 0.000 2.558 65 S HA 0.132 4.752 4.470 0.250 0.000 0.217 65 S C 1.761 176.265 174.600 -0.161 0.000 0.975 65 S CA -0.219 57.933 58.200 -0.080 0.000 0.912 65 S CB 0.158 63.329 63.200 -0.049 0.000 0.776 65 S HN 0.207 nan 8.310 nan 0.000 0.526 66 R N -1.066 119.299 120.500 -0.224 0.000 2.350 66 R HA 0.417 4.907 4.340 0.250 0.000 0.199 66 R C -0.888 174.890 176.300 -0.869 0.000 0.876 66 R CA 0.288 56.069 56.100 -0.531 0.000 1.062 66 R CB 0.486 30.449 30.300 -0.560 0.000 1.263 66 R HN 0.376 nan 8.270 nan 0.000 0.641 67 F N 0.456 120.304 119.950 -0.170 0.000 2.529 67 F HA 0.352 5.030 4.527 0.253 0.000 0.320 67 F C -0.464 175.175 175.800 -0.268 0.000 1.118 67 F CA -1.209 56.646 58.000 -0.242 0.000 0.915 67 F CB 1.907 40.806 39.000 -0.167 0.000 1.161 67 F HN -0.218 nan 8.300 nan 0.000 0.445 68 D N 1.472 121.700 120.400 -0.287 0.000 2.299 68 D HA 0.278 5.068 4.640 0.250 0.000 0.243 68 D C -0.745 175.524 176.300 -0.051 0.000 0.982 68 D CA -0.774 53.089 54.000 -0.228 0.000 0.924 68 D CB 1.367 41.978 40.800 -0.315 0.000 1.238 68 D HN 0.493 nan 8.370 nan 0.000 0.484 69 K N 1.645 122.038 120.400 -0.012 0.000 2.524 69 K HA -0.003 4.467 4.320 0.250 0.000 0.279 69 K C -0.729 175.995 176.600 0.206 0.000 0.993 69 K CA 0.073 56.366 56.287 0.010 0.000 1.030 69 K CB 0.286 32.673 32.500 -0.188 0.000 0.891 69 K HN 0.405 nan 8.250 nan 0.000 0.488 70 N N 3.635 122.417 118.700 0.138 0.000 2.269 70 N HA 0.247 5.137 4.740 0.250 0.000 0.304 70 N C -1.351 173.986 175.510 -0.288 0.000 1.072 70 N CA -0.717 52.411 53.050 0.130 0.000 0.802 70 N CB 0.991 39.648 38.487 0.284 0.000 1.348 70 N HN 0.502 nan 8.380 nan 0.000 0.484 71 L N 2.766 123.544 121.223 -0.742 0.000 2.385 71 L HA 0.227 4.717 4.340 0.250 0.000 0.281 71 L C 0.727 177.438 176.870 -0.264 0.000 1.106 71 L CA -0.491 53.980 54.840 -0.615 0.000 0.856 71 L CB 0.123 41.642 42.059 -0.900 0.000 1.186 71 L HN 0.697 nan 8.230 nan 0.000 0.453 72 S N 1.876 117.459 115.700 -0.194 0.000 2.596 72 S HA -0.009 4.611 4.470 0.250 0.000 0.260 72 S C 0.832 175.325 174.600 -0.177 0.000 1.336 72 S CA -0.469 57.647 58.200 -0.140 0.000 0.993 72 S CB 1.417 64.548 63.200 -0.115 0.000 0.923 72 S HN 0.617 nan 8.310 nan 0.000 0.567 73 Q N 1.428 121.129 119.800 -0.165 0.000 2.096 73 Q HA -0.067 4.423 4.340 0.250 0.000 0.204 73 Q C 2.291 178.092 176.000 -0.332 0.000 0.982 73 Q CA 2.445 58.071 55.803 -0.295 0.000 0.850 73 Q CB -1.312 27.311 28.738 -0.192 0.000 0.901 73 Q HN 0.930 nan 8.270 nan 0.000 0.422 74 A N 0.202 122.957 122.820 -0.108 0.000 1.873 74 A HA -0.204 4.266 4.320 0.250 0.000 0.218 74 A C 2.184 179.721 177.584 -0.077 0.000 1.193 74 A CA 1.747 53.781 52.037 -0.005 0.000 0.629 74 A CB -0.977 18.022 19.000 -0.003 0.000 0.826 74 A HN 0.462 nan 8.150 nan 0.000 0.447 75 L N -1.037 120.099 121.223 -0.145 0.000 2.093 75 L HA -0.189 4.301 4.340 0.250 0.000 0.208 75 L C 2.579 179.307 176.870 -0.238 0.000 1.085 75 L CA 1.636 56.358 54.840 -0.197 0.000 0.755 75 L CB -0.465 41.493 42.059 -0.169 0.000 0.904 75 L HN 0.409 nan 8.230 nan 0.000 0.435 76 K N -0.477 119.760 120.400 -0.272 0.000 2.152 76 K HA -0.184 4.286 4.320 0.250 0.000 0.206 76 K C 1.886 178.361 176.600 -0.208 0.000 1.048 76 K CA 1.395 57.513 56.287 -0.283 0.000 0.933 76 K CB -0.120 32.158 32.500 -0.371 0.000 0.721 76 K HN 0.132 nan 8.250 nan 0.000 0.447 77 F N -0.235 119.652 119.950 -0.106 0.000 2.512 77 F HA -0.053 4.620 4.527 0.243 0.000 0.296 77 F C 2.009 177.745 175.800 -0.107 0.000 1.110 77 F CA 0.305 58.259 58.000 -0.077 0.000 1.446 77 F CB -0.347 38.596 39.000 -0.095 0.000 1.092 77 F HN -0.252 nan 8.300 nan 0.000 0.554 78 V N -0.209 119.623 119.914 -0.138 0.000 2.871 78 V HA -0.146 4.124 4.120 0.250 0.000 0.256 78 V C 2.488 178.127 176.094 -0.759 0.000 1.082 78 V CA 1.103 63.022 62.300 -0.635 0.000 1.105 78 V CB -0.578 30.757 31.823 -0.814 0.000 0.713 78 V HN 0.212 nan 8.190 nan 0.000 0.473 79 R N 0.278 120.571 120.500 -0.345 0.000 2.193 79 R HA -0.162 4.329 4.340 0.250 0.000 0.229 79 R C 1.612 177.826 176.300 -0.143 0.000 1.110 79 R CA 1.269 57.234 56.100 -0.225 0.000 0.988 79 R CB -0.176 30.036 30.300 -0.147 0.000 0.871 79 R HN 0.460 nan 8.270 nan 0.000 0.458 80 D N -0.292 120.097 120.400 -0.019 0.000 2.309 80 D HA -0.148 4.642 4.640 0.250 0.000 0.212 80 D C 0.879 177.340 176.300 0.268 0.000 0.968 80 D CA 1.067 55.185 54.000 0.197 0.000 0.882 80 D CB 0.110 41.185 40.800 0.458 0.000 0.918 80 D HN 0.496 nan 8.370 nan 0.000 0.503 81 F N -4.483 115.568 119.950 0.170 0.000 2.925 81 F HA 0.363 5.039 4.527 0.248 0.000 0.355 81 F C 1.293 177.323 175.800 0.384 0.000 1.073 81 F CA -0.610 57.526 58.000 0.227 0.000 1.127 81 F CB -0.409 38.640 39.000 0.081 0.000 1.123 81 F HN -0.214 nan 8.300 nan 0.000 0.551 82 F N 1.462 121.190 119.950 -0.370 0.000 2.619 82 F HA 0.413 5.092 4.527 0.254 0.000 0.293 82 F C 2.155 177.641 175.800 -0.523 0.000 1.119 82 F CA 0.512 58.352 58.000 -0.267 0.000 1.445 82 F CB -0.040 38.754 39.000 -0.343 0.000 1.119 82 F HN 0.255 nan 8.300 nan 0.000 0.573 83 G N 1.591 109.974 108.800 -0.695 0.000 2.634 83 G HA2 -0.423 3.688 3.960 0.250 0.000 0.309 83 G HA3 -0.423 3.688 3.960 0.250 0.000 0.309 83 G C 0.014 174.593 174.900 -0.536 0.000 1.265 83 G CA 0.634 44.972 45.100 -1.271 0.000 0.998 83 G HN 0.405 nan 8.290 nan 0.000 0.551 84 D N 1.344 121.510 120.400 -0.389 0.000 2.738 84 D HA 0.482 5.272 4.640 0.250 0.000 0.246 84 D C 0.998 177.353 176.300 0.092 0.000 1.270 84 D CA 0.720 54.702 54.000 -0.031 0.000 0.833 84 D CB -0.304 40.547 40.800 0.085 0.000 1.040 84 D HN 0.800 nan 8.370 nan 0.000 0.487 85 G N -0.095 108.751 108.800 0.077 0.000 2.616 85 G HA2 0.247 4.357 3.960 0.250 0.000 0.268 85 G HA3 0.247 4.357 3.960 0.250 0.000 0.268 85 G C 1.048 176.075 174.900 0.212 0.000 1.213 85 G CA -0.763 44.439 45.100 0.171 0.000 0.926 85 G HN 0.251 nan 8.290 nan 0.000 0.523 86 L N -0.848 120.518 121.223 0.238 0.000 2.189 86 L HA -0.127 4.363 4.340 0.250 0.000 0.214 86 L C 2.416 179.439 176.870 0.255 0.000 1.097 86 L CA 1.024 56.037 54.840 0.288 0.000 0.764 86 L CB -0.266 41.929 42.059 0.227 0.000 0.900 86 L HN 0.526 nan 8.230 nan 0.000 0.436 87 F N 0.174 120.173 119.950 0.082 0.000 2.270 87 F HA -0.112 4.564 4.527 0.248 0.000 0.295 87 F C 2.252 178.047 175.800 -0.008 0.000 1.087 87 F CA 1.492 59.529 58.000 0.061 0.000 1.365 87 F CB 0.128 39.221 39.000 0.154 0.000 1.056 87 F HN 0.045 nan 8.300 nan 0.000 0.506 88 T N -2.506 112.180 114.554 0.221 0.000 3.252 88 T HA 0.284 4.785 4.350 0.250 0.000 0.286 88 T C 0.162 174.763 174.700 -0.165 0.000 1.013 88 T CA 0.055 62.150 62.100 -0.008 0.000 0.914 88 T CB -0.662 68.211 68.868 0.007 0.000 1.131 88 T HN 0.106 nan 8.240 nan 0.000 0.529 89 S N 0.083 115.721 115.700 -0.104 0.000 2.509 89 S HA 0.688 5.308 4.470 0.250 0.000 0.297 89 S C -0.587 173.864 174.600 -0.248 0.000 1.118 89 S CA -1.101 57.048 58.200 -0.085 0.000 1.074 89 S CB 0.732 64.030 63.200 0.163 0.000 1.038 89 S HN 0.480 nan 8.310 nan 0.000 0.498 90 W N 1.578 122.755 121.300 -0.204 0.000 2.170 90 W HA 0.283 5.092 4.660 0.248 0.000 0.336 90 W C 1.744 177.999 176.519 -0.440 0.000 1.283 90 W CA -0.275 56.810 57.345 -0.433 0.000 1.224 90 W CB 0.069 29.023 29.460 -0.842 0.000 1.132 90 W HN 0.761 nan 8.180 nan 0.000 0.571 91 T N 0.587 114.969 114.554 -0.286 0.000 2.699 91 T HA -0.300 4.200 4.350 0.250 0.000 0.268 91 T C 1.455 176.155 174.700 -0.000 0.000 1.036 91 T CA 1.965 63.847 62.100 -0.363 0.000 1.147 91 T CB -0.502 68.155 68.868 -0.353 0.000 0.862 91 T HN 0.577 nan 8.240 nan 0.000 0.446 92 H N 0.777 119.933 119.070 0.145 0.000 2.556 92 H HA 0.269 4.975 4.556 0.250 0.000 0.273 92 H C 0.152 175.575 175.328 0.158 0.000 1.030 92 H CA 0.093 56.217 56.048 0.126 0.000 1.156 92 H CB -0.172 29.626 29.762 0.060 0.000 1.326 92 H HN 0.403 nan 8.280 nan 0.000 0.609 93 E N 1.871 122.178 120.200 0.178 0.000 2.249 93 E HA 0.068 4.568 4.350 0.250 0.000 0.280 93 E C 0.630 177.385 176.600 0.258 0.000 1.016 93 E CA -0.493 56.052 56.400 0.243 0.000 0.830 93 E CB 2.294 32.139 29.700 0.242 0.000 1.081 93 E HN 0.241 nan 8.360 nan 0.000 0.395 94 K N 2.751 123.277 120.400 0.210 0.000 2.032 94 K HA -0.213 4.257 4.320 0.250 0.000 0.209 94 K C 1.136 177.843 176.600 0.178 0.000 1.048 94 K CA 1.682 58.073 56.287 0.174 0.000 0.927 94 K CB -0.014 32.568 32.500 0.137 0.000 0.712 94 K HN 0.428 nan 8.250 nan 0.000 0.441 95 N N -0.580 118.232 118.700 0.186 0.000 2.550 95 N HA -0.129 4.761 4.740 0.250 0.000 0.186 95 N C 0.960 176.586 175.510 0.193 0.000 1.110 95 N CA 0.296 53.449 53.050 0.170 0.000 0.912 95 N CB 0.020 38.612 38.487 0.174 0.000 0.968 95 N HN 0.322 nan 8.380 nan 0.000 0.448 96 W N 2.014 123.373 121.300 0.097 0.000 2.424 96 W HA -0.077 4.734 4.660 0.252 0.000 0.323 96 W C 2.339 178.927 176.519 0.115 0.000 1.175 96 W CA 1.266 58.664 57.345 0.089 0.000 1.312 96 W CB -0.476 29.012 29.460 0.047 0.000 1.186 96 W HN -0.223 nan 8.180 nan 0.000 0.463 97 K N 1.215 121.609 120.400 -0.011 0.000 2.103 97 K HA -0.227 4.243 4.320 0.250 0.000 0.207 97 K C 2.132 178.622 176.600 -0.183 0.000 1.048 97 K CA 2.116 58.218 56.287 -0.309 0.000 0.930 97 K CB -0.627 31.930 32.500 0.095 0.000 0.716 97 K HN 0.145 nan 8.250 nan 0.000 0.444 98 K N -0.400 119.975 120.400 -0.042 0.000 2.001 98 K HA -0.180 4.290 4.320 0.250 0.000 0.214 98 K C 1.960 178.540 176.600 -0.034 0.000 1.050 98 K CA 1.703 57.986 56.287 -0.007 0.000 0.934 98 K CB -0.411 32.115 32.500 0.043 0.000 0.718 98 K HN 0.205 nan 8.250 nan 0.000 0.443 99 A N 0.447 123.241 122.820 -0.044 0.000 1.877 99 A HA -0.238 4.232 4.320 0.250 0.000 0.216 99 A C 1.968 179.506 177.584 -0.077 0.000 1.186 99 A CA 2.071 54.094 52.037 -0.022 0.000 0.620 99 A CB -1.047 17.976 19.000 0.039 0.000 0.822 99 A HN 0.686 nan 8.150 nan 0.000 0.443 100 H N 0.472 119.323 119.070 -0.364 0.000 2.252 100 H HA -0.192 4.514 4.556 0.250 0.000 0.292 100 H C 2.045 177.257 175.328 -0.194 0.000 1.082 100 H CA 2.457 58.262 56.048 -0.404 0.000 1.229 100 H CB -0.153 29.051 29.762 -0.929 0.000 1.353 100 H HN 0.416 nan 8.280 nan 0.000 0.488 101 N N 0.238 118.913 118.700 -0.041 0.000 2.149 101 N HA -0.150 4.741 4.740 0.250 0.000 0.188 101 N C 2.158 177.644 175.510 -0.040 0.000 1.019 101 N CA 1.533 54.578 53.050 -0.009 0.000 0.857 101 N CB -0.244 38.264 38.487 0.035 0.000 0.997 101 N HN 0.493 nan 8.380 nan 0.000 0.426 102 I N 0.350 120.900 120.570 -0.032 0.000 2.315 102 I HA -0.185 4.135 4.170 0.250 0.000 0.248 102 I C 1.699 177.827 176.117 0.019 0.000 1.117 102 I CA 0.923 62.221 61.300 -0.002 0.000 1.404 102 I CB 0.044 38.046 38.000 0.004 0.000 1.071 102 I HN 0.054 nan 8.210 nan 0.000 0.419 103 L N -0.972 120.233 121.223 -0.031 0.000 2.515 103 L HA 0.010 4.500 4.340 0.250 0.000 0.223 103 L C 2.191 179.058 176.870 -0.005 0.000 1.079 103 L CA -0.063 54.762 54.840 -0.025 0.000 0.857 103 L CB -0.124 41.934 42.059 -0.002 0.000 1.050 103 L HN 0.168 nan 8.230 nan 0.000 0.476 104 L N 1.829 122.991 121.223 -0.103 0.000 2.021 104 L HA -0.158 4.332 4.340 0.250 0.000 0.215 104 L C -0.575 176.308 176.870 0.022 0.000 1.074 104 L CA 2.323 57.111 54.840 -0.086 0.000 0.760 104 L CB -1.204 40.685 42.059 -0.284 0.000 0.889 104 L HN 0.126 nan 8.230 nan 0.000 0.433 105 P HA -0.042 nan 4.420 nan 0.000 0.226 105 P C 1.512 178.712 177.300 -0.167 0.000 1.153 105 P CA 1.012 64.087 63.100 -0.041 0.000 0.777 105 P CB -0.014 31.693 31.700 0.012 0.000 0.794 106 S N -1.703 113.805 115.700 -0.319 0.000 2.603 106 S HA 0.055 4.675 4.470 0.250 0.000 0.229 106 S C 0.498 174.673 174.600 -0.708 0.000 0.972 106 S CA 0.708 58.539 58.200 -0.615 0.000 0.935 106 S CB -0.759 61.942 63.200 -0.832 0.000 0.769 106 S HN 0.154 nan 8.310 nan 0.000 0.536 107 F N 0.671 120.619 119.950 -0.003 0.000 2.825 107 F HA 0.276 4.954 4.527 0.251 0.000 0.322 107 F C 1.162 176.998 175.800 0.060 0.000 1.127 107 F CA -0.655 57.400 58.000 0.091 0.000 1.164 107 F CB -0.170 38.871 39.000 0.069 0.000 1.101 107 F HN 0.021 nan 8.300 nan 0.000 0.529 108 S N -0.065 115.695 115.700 0.099 0.000 2.606 108 S HA 0.050 4.670 4.470 0.250 0.000 0.257 108 S C 1.386 176.007 174.600 0.035 0.000 1.327 108 S CA -0.432 57.800 58.200 0.053 0.000 0.984 108 S CB 0.785 63.982 63.200 -0.005 0.000 0.941 108 S HN 0.214 nan 8.310 nan 0.000 0.576 109 Q N 0.134 119.946 119.800 0.020 0.000 2.079 109 Q HA -0.129 4.361 4.340 0.250 0.000 0.200 109 Q C 2.225 178.162 176.000 -0.104 0.000 0.974 109 Q CA 1.790 57.597 55.803 0.007 0.000 0.840 109 Q CB -0.787 27.972 28.738 0.035 0.000 0.898 109 Q HN 0.920 nan 8.270 nan 0.000 0.430 110 Q N 0.809 120.536 119.800 -0.121 0.000 2.226 110 Q HA -0.063 4.427 4.340 0.250 0.000 0.204 110 Q C 1.745 177.589 176.000 -0.261 0.000 0.975 110 Q CA 1.611 57.301 55.803 -0.187 0.000 0.866 110 Q CB -0.353 28.302 28.738 -0.138 0.000 0.915 110 Q HN 0.317 nan 8.270 nan 0.000 0.440 111 A N 0.028 122.697 122.820 -0.251 0.000 1.898 111 A HA -0.148 4.322 4.320 0.250 0.000 0.216 111 A C 1.965 179.233 177.584 -0.527 0.000 1.181 111 A CA 1.682 53.466 52.037 -0.423 0.000 0.620 111 A CB -0.475 18.319 19.000 -0.344 0.000 0.819 111 A HN 0.423 nan 8.150 nan 0.000 0.442 112 M N -0.258 119.220 119.600 -0.204 0.000 2.080 112 M HA -0.147 4.483 4.480 0.250 0.000 0.260 112 M C 2.087 178.264 176.300 -0.204 0.000 1.068 112 M CA 1.977 57.257 55.300 -0.033 0.000 1.109 112 M CB -1.231 31.408 32.600 0.066 0.000 1.342 112 M HN 0.546 nan 8.290 nan 0.000 0.405 113 K N -0.043 120.038 120.400 -0.532 0.000 2.113 113 K HA -0.147 4.323 4.320 0.250 0.000 0.208 113 K C 1.978 178.418 176.600 -0.267 0.000 1.047 113 K CA 1.630 57.529 56.287 -0.648 0.000 0.928 113 K CB -0.346 31.709 32.500 -0.742 0.000 0.716 113 K HN 0.414 nan 8.250 nan 0.000 0.446 114 G N -0.275 108.339 108.800 -0.310 0.000 2.402 114 G HA2 -0.225 3.885 3.960 0.250 0.000 0.216 114 G HA3 -0.225 3.885 3.960 0.250 0.000 0.216 114 G C 1.021 175.858 174.900 -0.104 0.000 1.162 114 G CA 0.677 45.625 45.100 -0.254 0.000 0.777 114 G HN 0.278 nan 8.290 nan 0.000 0.539 115 Y N 0.269 120.581 120.300 0.020 0.000 2.293 115 Y HA -0.047 4.653 4.550 0.251 0.000 0.291 115 Y C 2.503 178.471 175.900 0.113 0.000 1.137 115 Y CA 0.362 58.508 58.100 0.077 0.000 1.202 115 Y CB -0.964 37.575 38.460 0.132 0.000 0.990 115 Y HN 0.347 nan 8.280 nan 0.000 0.537 116 H N 0.339 119.536 119.070 0.211 0.000 2.265 116 H HA -0.261 4.445 4.556 0.250 0.000 0.293 116 H C 2.216 177.652 175.328 0.180 0.000 1.089 116 H CA 1.914 58.117 56.048 0.260 0.000 1.244 116 H CB -0.253 29.706 29.762 0.328 0.000 1.355 116 H HN 0.318 nan 8.280 nan 0.000 0.485 117 A N 0.890 123.872 122.820 0.270 0.000 1.978 117 A HA -0.186 4.284 4.320 0.250 0.000 0.220 117 A C 2.783 180.416 177.584 0.081 0.000 1.170 117 A CA 1.931 54.071 52.037 0.172 0.000 0.636 117 A CB -0.682 18.407 19.000 0.147 0.000 0.810 117 A HN 0.514 nan 8.150 nan 0.000 0.448 118 M N -1.541 118.119 119.600 0.101 0.000 2.288 118 M HA 0.001 4.632 4.480 0.250 0.000 0.266 118 M C 2.255 178.590 176.300 0.058 0.000 1.072 118 M CA 1.060 56.414 55.300 0.091 0.000 1.132 118 M CB -0.320 32.361 32.600 0.136 0.000 1.386 118 M HN 0.407 nan 8.290 nan 0.000 0.432 119 M N -0.428 119.185 119.600 0.022 0.000 2.213 119 M HA -0.160 4.470 4.480 0.250 0.000 0.263 119 M C 2.059 178.312 176.300 -0.078 0.000 1.062 119 M CA 1.155 56.431 55.300 -0.040 0.000 1.105 119 M CB -0.414 32.126 32.600 -0.101 0.000 1.385 119 M HN 0.125 nan 8.290 nan 0.000 0.417 120 V N 0.200 120.046 119.914 -0.113 0.000 2.427 120 V HA -0.266 4.004 4.120 0.250 0.000 0.248 120 V C 2.117 178.189 176.094 -0.037 0.000 1.051 120 V CA 1.793 64.041 62.300 -0.087 0.000 1.048 120 V CB -0.733 31.050 31.823 -0.066 0.000 0.666 120 V HN 0.502 nan 8.190 nan 0.000 0.456 121 D N 0.478 120.877 120.400 -0.003 0.000 2.133 121 D HA -0.200 4.590 4.640 0.250 0.000 0.192 121 D C 2.000 178.306 176.300 0.010 0.000 1.001 121 D CA 1.718 55.727 54.000 0.014 0.000 0.844 121 D CB 0.068 40.894 40.800 0.044 0.000 0.944 121 D HN 0.333 nan 8.370 nan 0.000 0.447 122 I N 0.912 121.503 120.570 0.035 0.000 2.500 122 I HA -0.094 4.226 4.170 0.250 0.000 0.252 122 I C 2.638 178.739 176.117 -0.026 0.000 1.142 122 I CA 0.520 61.865 61.300 0.075 0.000 1.451 122 I CB -1.546 36.544 38.000 0.150 0.000 1.093 122 I HN -0.063 nan 8.210 nan 0.000 0.430 123 A N 1.138 123.922 122.820 -0.060 0.000 1.873 123 A HA -0.102 4.369 4.320 0.250 0.000 0.215 123 A C 2.559 180.031 177.584 -0.186 0.000 1.186 123 A CA 1.494 53.462 52.037 -0.115 0.000 0.616 123 A CB -0.958 17.992 19.000 -0.084 0.000 0.823 123 A HN 0.199 nan 8.150 nan 0.000 0.442 124 V N 0.172 119.997 119.914 -0.148 0.000 2.332 124 V HA -0.358 3.912 4.120 0.250 0.000 0.248 124 V C 2.677 178.615 176.094 -0.260 0.000 1.055 124 V CA 2.384 64.583 62.300 -0.169 0.000 1.038 124 V CB -0.895 30.865 31.823 -0.105 0.000 0.651 124 V HN 0.640 nan 8.190 nan 0.000 0.450 125 Q N -1.106 118.513 119.800 -0.301 0.000 2.135 125 Q HA -0.239 4.251 4.340 0.250 0.000 0.204 125 Q C 2.241 177.707 176.000 -0.890 0.000 0.981 125 Q CA 1.810 57.318 55.803 -0.491 0.000 0.856 125 Q CB -0.245 28.253 28.738 -0.399 0.000 0.902 125 Q HN 0.565 nan 8.270 nan 0.000 0.425 126 L N -0.205 120.467 121.223 -0.918 0.000 2.005 126 L HA -0.132 4.358 4.340 0.250 0.000 0.207 126 L C 2.120 178.460 176.870 -0.885 0.000 1.072 126 L CA 1.354 55.554 54.840 -1.066 0.000 0.744 126 L CB -0.506 41.105 42.059 -0.747 0.000 0.895 126 L HN -0.045 nan 8.230 nan 0.000 0.433 127 V N -0.141 119.461 119.914 -0.521 0.000 2.287 127 V HA -0.361 3.909 4.120 0.250 0.000 0.248 127 V C 2.596 178.643 176.094 -0.077 0.000 1.053 127 V CA 2.220 64.415 62.300 -0.174 0.000 1.027 127 V CB -0.786 30.965 31.823 -0.119 0.000 0.646 127 V HN 0.575 nan 8.190 nan 0.000 0.447 128 Q N -0.431 119.247 119.800 -0.205 0.000 2.170 128 Q HA -0.251 4.240 4.340 0.250 0.000 0.203 128 Q C 2.392 178.313 176.000 -0.131 0.000 0.976 128 Q CA 1.592 57.309 55.803 -0.142 0.000 0.858 128 Q CB -0.230 28.406 28.738 -0.170 0.000 0.907 128 Q HN 0.597 nan 8.270 nan 0.000 0.433 129 K N 0.108 120.347 120.400 -0.268 0.000 2.026 129 K HA -0.179 4.291 4.320 0.250 0.000 0.208 129 K C 1.609 178.257 176.600 0.081 0.000 1.048 129 K CA 1.364 57.558 56.287 -0.155 0.000 0.929 129 K CB 0.006 32.357 32.500 -0.248 0.000 0.713 129 K HN 0.238 nan 8.250 nan 0.000 0.439 130 W N 1.768 122.980 121.300 -0.147 0.000 2.436 130 W HA -0.034 4.775 4.660 0.249 0.000 0.284 130 W C 1.821 178.327 176.519 -0.020 0.000 1.225 130 W CA 0.300 57.522 57.345 -0.205 0.000 1.271 130 W CB -0.568 28.539 29.460 -0.587 0.000 1.114 130 W HN 0.198 nan 8.180 nan 0.000 0.559 131 E N 0.125 120.536 120.200 0.351 0.000 2.268 131 E HA -0.124 4.376 4.350 0.250 0.000 0.195 131 E C 1.381 178.058 176.600 0.128 0.000 0.995 131 E CA 0.892 57.459 56.400 0.279 0.000 0.836 131 E CB -0.216 29.581 29.700 0.162 0.000 0.763 131 E HN 0.347 nan 8.360 nan 0.000 0.491 132 R N 0.235 120.786 120.500 0.085 0.000 2.466 132 R HA 0.265 4.755 4.340 0.250 0.000 0.279 132 R C 0.226 176.542 176.300 0.026 0.000 0.976 132 R CA -0.182 55.940 56.100 0.035 0.000 1.081 132 R CB 0.347 30.649 30.300 0.004 0.000 1.215 132 R HN -0.026 nan 8.270 nan 0.000 0.546 133 L N 1.439 122.683 121.223 0.036 0.000 2.350 133 L HA 0.216 4.706 4.340 0.250 0.000 0.275 133 L C 0.261 177.124 176.870 -0.012 0.000 1.099 133 L CA -0.577 54.261 54.840 -0.004 0.000 0.808 133 L CB 0.732 42.768 42.059 -0.039 0.000 1.149 133 L HN 0.153 nan 8.230 nan 0.000 0.442 134 N N 1.240 119.926 118.700 -0.024 0.000 2.445 134 N HA 0.165 5.055 4.740 0.250 0.000 0.264 134 N C 0.717 176.208 175.510 -0.031 0.000 1.227 134 N CA -0.020 53.018 53.050 -0.020 0.000 0.963 134 N CB 1.424 39.901 38.487 -0.017 0.000 1.188 134 N HN 0.714 nan 8.380 nan 0.000 0.491 135 A N 0.724 123.530 122.820 -0.025 0.000 1.972 135 A HA -0.197 4.273 4.320 0.250 0.000 0.219 135 A C 1.572 179.133 177.584 -0.038 0.000 1.169 135 A CA 1.647 53.665 52.037 -0.032 0.000 0.635 135 A CB -0.418 18.569 19.000 -0.021 0.000 0.810 135 A HN 0.836 nan 8.150 nan 0.000 0.446 136 D N 0.881 121.266 120.400 -0.025 0.000 2.183 136 D HA -0.134 4.656 4.640 0.250 0.000 0.203 136 D C 0.763 177.058 176.300 -0.007 0.000 0.969 136 D CA 0.967 54.958 54.000 -0.014 0.000 0.842 136 D CB -0.577 40.222 40.800 -0.002 0.000 0.957 136 D HN 0.763 nan 8.370 nan 0.000 0.484 137 E N 0.863 121.047 120.200 -0.027 0.000 2.322 137 E HA 0.216 4.716 4.350 0.250 0.000 0.257 137 E C 0.479 177.035 176.600 -0.074 0.000 1.155 137 E CA -0.620 55.758 56.400 -0.036 0.000 0.936 137 E CB 0.793 30.434 29.700 -0.098 0.000 1.130 137 E HN 0.396 nan 8.360 nan 0.000 0.465 138 H N -1.405 117.550 119.070 -0.191 0.000 2.959 138 H HA 0.525 5.231 4.556 0.250 0.000 0.296 138 H C -1.032 174.139 175.328 -0.261 0.000 1.421 138 H CA -1.206 54.668 56.048 -0.290 0.000 1.206 138 H CB 0.676 30.236 29.762 -0.336 0.000 1.891 138 H HN 0.411 nan 8.280 nan 0.000 0.573 139 I N 1.137 121.539 120.570 -0.280 0.000 2.354 139 I HA 0.146 4.466 4.170 0.250 0.000 0.292 139 I C -0.121 175.880 176.117 -0.194 0.000 0.989 139 I CA -0.433 60.646 61.300 -0.367 0.000 1.188 139 I CB 1.730 39.299 38.000 -0.718 0.000 1.342 139 I HN 0.409 nan 8.210 nan 0.000 0.457 140 E N 5.178 125.287 120.200 -0.152 0.000 2.052 140 E HA 0.128 4.628 4.350 0.250 0.000 0.283 140 E C 0.645 177.172 176.600 -0.121 0.000 1.071 140 E CA -0.280 56.056 56.400 -0.106 0.000 0.851 140 E CB 1.367 31.036 29.700 -0.052 0.000 1.066 140 E HN 0.463 nan 8.360 nan 0.000 0.396 141 V N 5.977 125.730 119.914 -0.267 0.000 2.229 141 V HA -0.163 4.107 4.120 0.250 0.000 0.243 141 V C -0.848 175.227 176.094 -0.032 0.000 1.042 141 V CA 1.544 63.714 62.300 -0.217 0.000 1.000 141 V CB -1.159 30.330 31.823 -0.556 0.000 0.637 141 V HN 0.649 nan 8.190 nan 0.000 0.446 142 P HA -0.122 nan 4.420 nan 0.000 0.222 142 P C 1.131 178.438 177.300 0.013 0.000 1.147 142 P CA 1.250 64.346 63.100 -0.006 0.000 0.790 142 P CB 0.120 31.790 31.700 -0.049 0.000 0.780 143 E N 0.175 120.378 120.200 0.004 0.000 2.072 143 E HA -0.125 4.375 4.350 0.250 0.000 0.191 143 E C 1.679 178.297 176.600 0.030 0.000 0.985 143 E CA 1.171 57.578 56.400 0.012 0.000 0.801 143 E CB -0.768 28.933 29.700 0.001 0.000 0.750 143 E HN 0.201 nan 8.360 nan 0.000 0.452 144 D N -0.943 119.514 120.400 0.096 0.000 2.249 144 D HA -0.019 4.771 4.640 0.250 0.000 0.205 144 D C 1.554 177.950 176.300 0.159 0.000 0.962 144 D CA 0.530 54.637 54.000 0.178 0.000 0.860 144 D CB 0.085 41.126 40.800 0.402 0.000 0.955 144 D HN 0.087 nan 8.370 nan 0.000 0.505 145 M N 0.050 119.735 119.600 0.141 0.000 2.200 145 M HA -0.044 4.586 4.480 0.250 0.000 0.265 145 M C 2.015 178.380 176.300 0.109 0.000 1.066 145 M CA 1.018 56.398 55.300 0.132 0.000 1.127 145 M CB -1.249 31.426 32.600 0.126 0.000 1.379 145 M HN -0.090 nan 8.290 nan 0.000 0.420 146 T N 0.523 115.128 114.554 0.085 0.000 2.759 146 T HA -0.124 4.376 4.350 0.250 0.000 0.269 146 T C 2.046 176.740 174.700 -0.010 0.000 1.042 146 T CA 1.177 63.340 62.100 0.105 0.000 1.140 146 T CB -0.135 68.787 68.868 0.091 0.000 0.864 146 T HN 0.362 nan 8.240 nan 0.000 0.455 147 R N 0.139 120.561 120.500 -0.129 0.000 2.073 147 R HA -0.004 4.486 4.340 0.250 0.000 0.234 147 R C 2.476 178.582 176.300 -0.322 0.000 1.134 147 R CA 1.182 57.029 56.100 -0.421 0.000 0.952 147 R CB -0.584 29.191 30.300 -0.875 0.000 0.850 147 R HN 0.307 nan 8.270 nan 0.000 0.433 148 L N 0.758 121.971 121.223 -0.016 0.000 2.005 148 L HA -0.164 4.326 4.340 0.250 0.000 0.207 148 L C 2.471 179.419 176.870 0.131 0.000 1.072 148 L CA 2.273 57.224 54.840 0.186 0.000 0.744 148 L CB -0.630 41.559 42.059 0.217 0.000 0.895 148 L HN 0.267 nan 8.230 nan 0.000 0.433 149 T N -2.226 112.409 114.554 0.136 0.000 2.821 149 T HA -0.209 4.291 4.350 0.250 0.000 0.267 149 T C 1.884 176.693 174.700 0.182 0.000 1.046 149 T CA 1.409 63.629 62.100 0.200 0.000 1.139 149 T CB -0.766 68.253 68.868 0.251 0.000 0.871 149 T HN 0.301 nan 8.240 nan 0.000 0.454 150 L N 1.538 122.760 121.223 -0.002 0.000 2.093 150 L HA 0.049 4.539 4.340 0.250 0.000 0.208 150 L C 1.795 178.593 176.870 -0.121 0.000 1.085 150 L CA 1.867 56.510 54.840 -0.328 0.000 0.755 150 L CB -0.585 41.010 42.059 -0.774 0.000 0.904 150 L HN 0.076 nan 8.230 nan 0.000 0.435 151 D N -1.458 118.949 120.400 0.012 0.000 2.183 151 D HA -0.112 4.678 4.640 0.250 0.000 0.203 151 D C 2.085 178.518 176.300 0.222 0.000 0.969 151 D CA 1.456 55.568 54.000 0.186 0.000 0.842 151 D CB -0.105 40.798 40.800 0.171 0.000 0.957 151 D HN 0.322 nan 8.370 nan 0.000 0.484 152 T N 0.624 115.297 114.554 0.198 0.000 2.708 152 T HA -0.149 4.351 4.350 0.250 0.000 0.266 152 T C 1.918 176.792 174.700 0.289 0.000 1.037 152 T CA 0.596 62.827 62.100 0.218 0.000 1.146 152 T CB -0.192 68.790 68.868 0.190 0.000 0.865 152 T HN 0.073 nan 8.240 nan 0.000 0.435 153 I N 1.373 122.130 120.570 0.311 0.000 2.546 153 I HA 0.121 4.441 4.170 0.250 0.000 0.255 153 I C 2.341 178.648 176.117 0.316 0.000 1.163 153 I CA 0.631 62.098 61.300 0.279 0.000 1.457 153 I CB -0.650 37.523 38.000 0.287 0.000 1.092 153 I HN 0.239 nan 8.210 nan 0.000 0.434 154 G N 0.218 109.280 108.800 0.437 0.000 2.404 154 G HA2 -0.217 3.893 3.960 0.250 0.000 0.215 154 G HA3 -0.217 3.893 3.960 0.250 0.000 0.215 154 G C 1.550 176.659 174.900 0.348 0.000 1.174 154 G CA 0.920 46.368 45.100 0.580 0.000 0.780 154 G HN 0.390 nan 8.290 nan 0.000 0.537 155 L N 0.322 121.689 121.223 0.240 0.000 2.068 155 L HA 0.132 4.622 4.340 0.250 0.000 0.204 155 L C 2.734 179.672 176.870 0.112 0.000 1.076 155 L CA 1.398 56.331 54.840 0.155 0.000 0.753 155 L CB -0.642 41.498 42.059 0.135 0.000 0.910 155 L HN 0.237 nan 8.230 nan 0.000 0.439 156 C N -0.174 119.187 119.300 0.102 0.000 2.466 156 C HA 0.074 4.684 4.460 0.250 0.000 0.278 156 C C 2.640 177.546 174.990 -0.140 0.000 1.288 156 C CA 0.633 59.687 59.018 0.061 0.000 1.722 156 C CB -1.722 26.035 27.740 0.029 0.000 2.017 156 C HN 0.729 nan 8.230 nan 0.000 0.488 157 G N -1.210 107.369 108.800 -0.370 0.000 2.492 157 G HA2 0.091 4.201 3.960 0.250 0.000 0.214 157 G HA3 0.091 4.201 3.960 0.250 0.000 0.214 157 G C 0.823 175.117 174.900 -1.009 0.000 1.147 157 G CA 0.499 45.069 45.100 -0.883 0.000 0.809 157 G HN 0.520 nan 8.290 nan 0.000 0.533 158 F N -0.597 119.352 119.950 -0.002 0.000 2.817 158 F HA 0.347 5.024 4.527 0.250 0.000 0.319 158 F C 0.801 176.624 175.800 0.038 0.000 1.136 158 F CA -1.419 56.578 58.000 -0.005 0.000 1.177 158 F CB -0.284 38.693 39.000 -0.039 0.000 1.088 158 F HN 0.007 nan 8.300 nan 0.000 0.520 159 N N 1.365 120.147 118.700 0.137 0.000 2.693 159 N HA -0.328 4.562 4.740 0.250 0.000 0.250 159 N C -0.887 174.701 175.510 0.130 0.000 1.033 159 N CA 0.623 53.739 53.050 0.110 0.000 0.747 159 N CB -1.269 37.261 38.487 0.071 0.000 0.964 159 N HN 0.527 nan 8.380 nan 0.000 0.540 160 Y N -0.018 120.284 120.300 0.004 0.000 2.409 160 Y HA 0.539 5.240 4.550 0.250 0.000 0.339 160 Y C 0.070 175.882 175.900 -0.145 0.000 1.033 160 Y CA -1.025 57.001 58.100 -0.124 0.000 1.094 160 Y CB 1.053 39.363 38.460 -0.250 0.000 1.210 160 Y HN 0.011 nan 8.280 nan 0.000 0.456 161 R N 6.112 126.192 120.500 -0.700 0.000 2.239 161 R HA 0.225 4.716 4.340 0.250 0.000 0.332 161 R C -0.189 175.767 176.300 -0.574 0.000 0.988 161 R CA -0.361 55.484 56.100 -0.424 0.000 0.859 161 R CB 0.498 30.648 30.300 -0.250 0.000 1.148 161 R HN 0.772 nan 8.270 nan 0.000 0.482 162 F N 1.309 121.160 119.950 -0.164 0.000 2.407 162 F HA -0.064 4.613 4.527 0.251 0.000 0.299 162 F C 0.757 176.588 175.800 0.053 0.000 1.097 162 F CA 0.388 58.350 58.000 -0.063 0.000 1.422 162 F CB 0.079 38.957 39.000 -0.203 0.000 1.067 162 F HN 0.533 nan 8.300 nan 0.000 0.539 163 N N 0.253 119.078 118.700 0.208 0.000 2.738 163 N HA -0.197 4.693 4.740 0.250 0.000 0.249 163 N C 0.993 176.693 175.510 0.316 0.000 1.047 163 N CA 0.794 54.007 53.050 0.272 0.000 0.707 163 N CB -1.356 37.188 38.487 0.095 0.000 0.937 163 N HN 0.159 nan 8.380 nan 0.000 0.545 164 S N -0.899 114.892 115.700 0.151 0.000 2.419 164 S HA -0.031 4.589 4.470 0.250 0.000 0.233 164 S C 1.270 175.770 174.600 -0.167 0.000 1.016 164 S CA 0.705 58.870 58.200 -0.057 0.000 0.974 164 S CB -0.082 62.927 63.200 -0.317 0.000 0.786 164 S HN 0.440 nan 8.310 nan 0.000 0.492 165 F N -0.440 119.565 119.950 0.092 0.000 2.811 165 F HA 0.194 4.871 4.527 0.251 0.000 0.301 165 F C 0.750 176.417 175.800 -0.223 0.000 1.151 165 F CA 0.080 58.026 58.000 -0.089 0.000 1.412 165 F CB -0.323 38.566 39.000 -0.185 0.000 1.113 165 F HN 0.218 nan 8.300 nan 0.000 0.579 166 Y N -0.190 120.196 120.300 0.143 0.000 2.607 166 Y HA 0.335 5.035 4.550 0.250 0.000 0.266 166 Y C 0.151 176.085 175.900 0.058 0.000 1.178 166 Y CA -0.380 57.775 58.100 0.093 0.000 1.226 166 Y CB 0.084 38.589 38.460 0.074 0.000 1.144 166 Y HN -0.232 nan 8.280 nan 0.000 0.528 167 R N 0.518 121.101 120.500 0.139 0.000 2.574 167 R HA 0.180 4.670 4.340 0.250 0.000 0.288 167 R C -0.053 176.272 176.300 0.043 0.000 1.004 167 R CA -0.390 55.758 56.100 0.081 0.000 0.895 167 R CB 1.253 31.596 30.300 0.071 0.000 1.191 167 R HN 0.203 nan 8.270 nan 0.000 0.444 168 D N 1.169 121.588 120.400 0.032 0.000 2.333 168 D HA -0.058 4.733 4.640 0.250 0.000 0.208 168 D C -0.171 176.135 176.300 0.009 0.000 0.984 168 D CA 0.565 54.576 54.000 0.018 0.000 0.873 168 D CB 0.701 41.509 40.800 0.012 0.000 0.935 168 D HN 0.275 nan 8.370 nan 0.000 0.521 169 Q N 0.984 120.790 119.800 0.010 0.000 2.195 169 Q HA 0.432 4.922 4.340 0.250 0.000 0.250 169 Q C -2.445 173.561 176.000 0.011 0.000 0.988 169 Q CA -2.014 53.792 55.803 0.006 0.000 0.911 169 Q CB 1.104 29.844 28.738 0.003 0.000 1.258 169 Q HN 0.024 nan 8.270 nan 0.000 0.475 170 P HA -0.017 nan 4.420 nan 0.000 0.269 170 P C -0.334 177.007 177.300 0.068 0.000 1.209 170 P CA -0.003 63.117 63.100 0.034 0.000 0.776 170 P CB 0.327 32.045 31.700 0.030 0.000 0.876 171 H N 4.863 123.938 119.070 0.007 0.000 3.001 171 H HA -0.008 4.698 4.556 0.250 0.000 0.334 171 H C -1.395 173.982 175.328 0.081 0.000 1.034 171 H CA -1.028 55.054 56.048 0.058 0.000 1.420 171 H CB 0.401 30.201 29.762 0.063 0.000 1.405 171 H HN 0.259 nan 8.280 nan 0.000 0.593 172 P HA -0.213 nan 4.420 nan 0.000 0.217 172 P C 1.414 178.853 177.300 0.231 0.000 1.148 172 P CA 1.183 64.324 63.100 0.068 0.000 0.834 172 P CB -0.201 31.485 31.700 -0.025 0.000 0.783 173 F N -0.053 120.129 119.950 0.388 0.000 2.134 173 F HA -0.185 4.493 4.527 0.251 0.000 0.299 173 F C 1.966 177.792 175.800 0.043 0.000 1.097 173 F CA 1.347 59.453 58.000 0.177 0.000 1.264 173 F CB -0.399 38.645 39.000 0.075 0.000 1.001 173 F HN -0.223 nan 8.300 nan 0.000 0.479 174 I N -0.310 120.358 120.570 0.165 0.000 2.252 174 I HA -0.220 4.100 4.170 0.250 0.000 0.245 174 I C 2.279 178.388 176.117 -0.012 0.000 1.102 174 I CA 1.558 62.893 61.300 0.058 0.000 1.385 174 I CB -1.998 36.052 38.000 0.084 0.000 1.064 174 I HN 0.113 nan 8.210 nan 0.000 0.414 175 T N 0.531 115.086 114.554 0.002 0.000 2.788 175 T HA -0.112 4.388 4.350 0.250 0.000 0.268 175 T C 2.208 176.864 174.700 -0.075 0.000 1.044 175 T CA 1.590 63.675 62.100 -0.025 0.000 1.139 175 T CB -0.159 68.704 68.868 -0.009 0.000 0.867 175 T HN 0.228 nan 8.240 nan 0.000 0.454 176 S N 0.931 116.555 115.700 -0.127 0.000 2.355 176 S HA 0.029 4.649 4.470 0.250 0.000 0.222 176 S C 2.011 176.447 174.600 -0.274 0.000 1.031 176 S CA 0.966 59.041 58.200 -0.208 0.000 0.993 176 S CB -0.381 62.660 63.200 -0.265 0.000 0.859 176 S HN 0.448 nan 8.310 nan 0.000 0.453 177 M N 1.382 120.786 119.600 -0.326 0.000 2.073 177 M HA -0.150 4.480 4.480 0.250 0.000 0.258 177 M C 1.965 178.192 176.300 -0.122 0.000 1.070 177 M CA 1.738 56.877 55.300 -0.267 0.000 1.103 177 M CB -0.478 32.005 32.600 -0.196 0.000 1.321 177 M HN 0.168 nan 8.290 nan 0.000 0.405 178 V N 0.792 120.663 119.914 -0.072 0.000 2.324 178 V HA -0.320 3.950 4.120 0.250 0.000 0.250 178 V C 2.455 178.530 176.094 -0.032 0.000 1.060 178 V CA 2.105 64.386 62.300 -0.032 0.000 1.042 178 V CB -0.881 30.931 31.823 -0.019 0.000 0.650 178 V HN 0.513 nan 8.190 nan 0.000 0.450 179 R N -0.489 119.981 120.500 -0.051 0.000 2.090 179 R HA -0.048 4.443 4.340 0.250 0.000 0.228 179 R C 2.401 178.710 176.300 0.015 0.000 1.110 179 R CA 1.291 57.375 56.100 -0.026 0.000 0.973 179 R CB -0.456 29.823 30.300 -0.036 0.000 0.869 179 R HN 0.552 nan 8.270 nan 0.000 0.440 180 A N 1.225 124.017 122.820 -0.047 0.000 1.898 180 A HA -0.094 4.377 4.320 0.250 0.000 0.216 180 A C 2.155 179.876 177.584 0.228 0.000 1.181 180 A CA 1.001 53.058 52.037 0.033 0.000 0.620 180 A CB -0.423 18.200 19.000 -0.628 0.000 0.819 180 A HN 0.147 nan 8.150 nan 0.000 0.442 181 L N -0.936 120.355 121.223 0.114 0.000 2.056 181 L HA -0.164 4.326 4.340 0.250 0.000 0.207 181 L C 2.325 179.222 176.870 0.045 0.000 1.078 181 L CA 1.807 56.714 54.840 0.112 0.000 0.749 181 L CB -0.707 41.384 42.059 0.054 0.000 0.901 181 L HN 0.386 nan 8.230 nan 0.000 0.433 182 D N -0.115 120.293 120.400 0.014 0.000 2.144 182 D HA -0.230 4.560 4.640 0.250 0.000 0.199 182 D C 2.053 178.315 176.300 -0.063 0.000 0.984 182 D CA 0.919 54.906 54.000 -0.021 0.000 0.834 182 D CB 0.268 41.054 40.800 -0.022 0.000 0.955 182 D HN 0.190 nan 8.370 nan 0.000 0.465 183 E N 0.296 120.455 120.200 -0.068 0.000 2.031 183 E HA -0.111 4.389 4.350 0.250 0.000 0.193 183 E C 1.913 178.310 176.600 -0.339 0.000 0.994 183 E CA 1.565 57.834 56.400 -0.218 0.000 0.800 183 E CB -0.679 28.874 29.700 -0.245 0.000 0.752 183 E HN 0.226 nan 8.360 nan 0.000 0.447 184 A N 0.896 123.583 122.820 -0.221 0.000 1.903 184 A HA -0.290 4.180 4.320 0.250 0.000 0.219 184 A C 2.439 179.957 177.584 -0.111 0.000 1.191 184 A CA 2.375 54.317 52.037 -0.158 0.000 0.638 184 A CB -0.813 18.247 19.000 0.101 0.000 0.823 184 A HN 0.509 nan 8.150 nan 0.000 0.451 185 M N -0.855 118.706 119.600 -0.066 0.000 2.099 185 M HA -0.155 4.475 4.480 0.250 0.000 0.262 185 M C 1.739 177.990 176.300 -0.082 0.000 1.067 185 M CA 1.892 57.169 55.300 -0.039 0.000 1.124 185 M CB -0.333 32.253 32.600 -0.024 0.000 1.353 185 M HN 0.432 nan 8.290 nan 0.000 0.410 186 N N 0.907 119.524 118.700 -0.137 0.000 2.104 186 N HA -0.171 4.719 4.740 0.250 0.000 0.190 186 N C 1.451 176.818 175.510 -0.239 0.000 1.024 186 N CA 1.322 54.275 53.050 -0.162 0.000 0.853 186 N CB -0.423 37.962 38.487 -0.171 0.000 1.008 186 N HN 0.377 nan 8.380 nan 0.000 0.424 187 K N 0.319 120.482 120.400 -0.394 0.000 2.160 187 K HA -0.091 4.379 4.320 0.250 0.000 0.206 187 K C 1.669 178.140 176.600 -0.215 0.000 1.047 187 K CA 0.687 56.652 56.287 -0.537 0.000 0.930 187 K CB -0.049 31.740 32.500 -1.184 0.000 0.720 187 K HN 0.114 nan 8.250 nan 0.000 0.450 188 L N 0.624 121.828 121.223 -0.032 0.000 2.046 188 L HA -0.176 4.314 4.340 0.250 0.000 0.208 188 L C 0.985 177.917 176.870 0.103 0.000 1.077 188 L CA 1.708 56.636 54.840 0.146 0.000 0.747 188 L CB -0.896 41.249 42.059 0.144 0.000 0.896 188 L HN 0.236 nan 8.230 nan 0.000 0.432 189 Q N -0.019 119.805 119.800 0.040 0.000 2.894 189 Q HA 0.244 4.734 4.340 0.250 0.000 0.358 189 Q C -0.246 175.772 176.000 0.031 0.000 1.155 189 Q CA 0.174 56.012 55.803 0.059 0.000 0.960 189 Q CB 0.182 28.948 28.738 0.046 0.000 1.428 189 Q HN 0.140 nan 8.270 nan 0.000 0.437 190 R N 0.306 120.823 120.500 0.029 0.000 2.538 190 R HA 0.617 5.107 4.340 0.250 0.000 0.292 190 R C -1.346 174.988 176.300 0.057 0.000 1.008 190 R CA -0.416 55.689 56.100 0.008 0.000 0.896 190 R CB 1.368 31.584 30.300 -0.139 0.000 1.187 190 R HN 0.326 nan 8.270 nan 0.000 0.440 191 A N 4.057 126.930 122.820 0.088 0.000 2.347 191 A HA 0.266 4.737 4.320 0.250 0.000 0.287 191 A C -0.505 177.151 177.584 0.121 0.000 1.199 191 A CA 0.065 52.157 52.037 0.091 0.000 0.851 191 A CB -0.419 18.628 19.000 0.079 0.000 1.118 191 A HN 1.026 nan 8.150 nan 0.000 0.525 192 N N 1.604 120.363 118.700 0.098 0.000 2.493 192 N HA -0.146 4.744 4.740 0.250 0.000 0.300 192 N C -2.385 173.218 175.510 0.156 0.000 1.407 192 N CA 0.485 53.599 53.050 0.108 0.000 0.656 192 N CB -0.985 37.558 38.487 0.094 0.000 0.995 192 N HN 0.325 nan 8.380 nan 0.000 0.497 193 P HA -0.059 nan 4.420 nan 0.000 0.225 193 P C 0.191 177.575 177.300 0.140 0.000 1.148 193 P CA 0.977 64.074 63.100 -0.005 0.000 0.779 193 P CB 0.161 31.806 31.700 -0.091 0.000 0.780 194 D N -1.196 119.283 120.400 0.132 0.000 2.312 194 D HA -0.084 4.706 4.640 0.250 0.000 0.211 194 D C 0.638 177.007 176.300 0.115 0.000 0.964 194 D CA 0.571 54.636 54.000 0.108 0.000 0.877 194 D CB -0.803 40.042 40.800 0.074 0.000 0.924 194 D HN 0.152 nan 8.370 nan 0.000 0.515 195 D N 0.690 121.176 120.400 0.144 0.000 2.772 195 D HA -0.100 4.691 4.640 0.250 0.000 0.227 195 D C -1.614 174.682 176.300 -0.006 0.000 1.114 195 D CA -0.701 53.312 54.000 0.021 0.000 0.832 195 D CB 1.253 41.977 40.800 -0.127 0.000 1.154 195 D HN 0.042 nan 8.370 nan 0.000 0.514 196 P HA 0.003 nan 4.420 nan 0.000 0.230 196 P C 0.476 177.748 177.300 -0.046 0.000 1.158 196 P CA 0.570 63.661 63.100 -0.015 0.000 0.769 196 P CB 0.202 31.892 31.700 -0.016 0.000 0.807 197 A N -2.156 120.581 122.820 -0.138 0.000 2.259 197 A HA -0.007 4.464 4.320 0.250 0.000 0.208 197 A C 0.824 178.286 177.584 -0.204 0.000 1.201 197 A CA 0.548 52.473 52.037 -0.186 0.000 0.824 197 A CB -1.068 17.779 19.000 -0.256 0.000 0.838 197 A HN 0.096 nan 8.150 nan 0.000 0.485 198 Y N -0.579 119.709 120.300 -0.021 0.000 2.444 198 Y HA 0.100 4.800 4.550 0.248 0.000 0.249 198 Y C 1.056 176.942 175.900 -0.024 0.000 1.134 198 Y CA -0.718 57.362 58.100 -0.032 0.000 1.261 198 Y CB 0.158 38.590 38.460 -0.047 0.000 1.143 198 Y HN 0.286 nan 8.280 nan 0.000 0.523 199 D N 0.307 120.779 120.400 0.120 0.000 2.218 199 D HA -0.168 4.623 4.640 0.250 0.000 0.204 199 D C 1.984 178.324 176.300 0.068 0.000 0.976 199 D CA 1.139 55.186 54.000 0.079 0.000 0.853 199 D CB 0.141 40.971 40.800 0.051 0.000 0.939 199 D HN 0.317 nan 8.370 nan 0.000 0.481 200 E N 0.895 121.134 120.200 0.064 0.000 2.046 200 E HA -0.097 4.403 4.350 0.250 0.000 0.190 200 E C 1.698 178.335 176.600 0.060 0.000 0.982 200 E CA 0.894 57.325 56.400 0.052 0.000 0.800 200 E CB -0.237 29.486 29.700 0.039 0.000 0.756 200 E HN 0.074 nan 8.360 nan 0.000 0.449 201 N N 0.558 119.302 118.700 0.072 0.000 2.091 201 N HA -0.213 4.677 4.740 0.250 0.000 0.193 201 N C 1.663 177.200 175.510 0.046 0.000 1.021 201 N CA 1.393 54.468 53.050 0.040 0.000 0.862 201 N CB -0.192 38.299 38.487 0.007 0.000 1.018 201 N HN 0.200 nan 8.380 nan 0.000 0.429 202 K N 0.787 121.221 120.400 0.057 0.000 2.155 202 K HA -0.004 4.467 4.320 0.250 0.000 0.203 202 K C 2.051 178.726 176.600 0.125 0.000 1.052 202 K CA 0.439 56.777 56.287 0.085 0.000 0.948 202 K CB 0.195 32.736 32.500 0.068 0.000 0.728 202 K HN -0.023 nan 8.250 nan 0.000 0.448 203 R N 0.763 121.316 120.500 0.089 0.000 2.119 203 R HA -0.088 4.403 4.340 0.250 0.000 0.222 203 R C 2.044 178.384 176.300 0.066 0.000 1.088 203 R CA 1.245 57.388 56.100 0.071 0.000 0.984 203 R CB 0.030 30.359 30.300 0.048 0.000 0.884 203 R HN 0.182 nan 8.270 nan 0.000 0.447 204 Q N -0.239 119.605 119.800 0.074 0.000 2.079 204 Q HA -0.130 4.360 4.340 0.250 0.000 0.200 204 Q C 1.716 177.763 176.000 0.079 0.000 0.974 204 Q CA 1.569 57.406 55.803 0.057 0.000 0.840 204 Q CB -0.547 28.221 28.738 0.050 0.000 0.898 204 Q HN 0.246 nan 8.270 nan 0.000 0.430 205 F N 0.509 120.428 119.950 -0.052 0.000 2.202 205 F HA -0.171 4.509 4.527 0.255 0.000 0.301 205 F C 2.108 177.879 175.800 -0.049 0.000 1.082 205 F CA 1.631 59.591 58.000 -0.067 0.000 1.313 205 F CB -0.178 38.794 39.000 -0.047 0.000 1.024 205 F HN 0.204 nan 8.300 nan 0.000 0.495 206 Q N 0.486 120.305 119.800 0.031 0.000 2.123 206 Q HA -0.165 4.325 4.340 0.250 0.000 0.199 206 Q C 2.263 178.214 176.000 -0.082 0.000 0.966 206 Q CA 1.846 57.626 55.803 -0.038 0.000 0.845 206 Q CB -0.397 28.363 28.738 0.036 0.000 0.907 206 Q HN 0.609 nan 8.270 nan 0.000 0.439 207 E N -0.412 119.754 120.200 -0.057 0.000 2.072 207 E HA -0.182 4.318 4.350 0.250 0.000 0.190 207 E C 1.008 177.545 176.600 -0.105 0.000 0.982 207 E CA 1.221 57.586 56.400 -0.059 0.000 0.803 207 E CB 0.060 29.742 29.700 -0.030 0.000 0.755 207 E HN 0.374 nan 8.360 nan 0.000 0.453 208 D N 0.767 121.075 120.400 -0.155 0.000 2.104 208 D HA -0.178 4.612 4.640 0.250 0.000 0.194 208 D C 2.127 178.245 176.300 -0.303 0.000 0.994 208 D CA 1.121 54.984 54.000 -0.229 0.000 0.830 208 D CB -0.281 40.355 40.800 -0.273 0.000 0.959 208 D HN 0.325 nan 8.370 nan 0.000 0.452 209 I N 0.862 121.206 120.570 -0.378 0.000 2.163 209 I HA -0.295 4.025 4.170 0.250 0.000 0.243 209 I C 2.380 178.410 176.117 -0.145 0.000 1.085 209 I CA 1.104 62.214 61.300 -0.316 0.000 1.347 209 I CB -0.247 37.567 38.000 -0.310 0.000 1.044 209 I HN -0.047 nan 8.210 nan 0.000 0.408 210 K N 1.254 121.590 120.400 -0.107 0.000 2.160 210 K HA -0.161 4.309 4.320 0.250 0.000 0.206 210 K C 1.756 178.335 176.600 -0.035 0.000 1.047 210 K CA 1.588 57.844 56.287 -0.051 0.000 0.930 210 K CB -0.486 31.992 32.500 -0.037 0.000 0.720 210 K HN 0.148 nan 8.250 nan 0.000 0.450 211 V N 1.081 120.962 119.914 -0.054 0.000 2.323 211 V HA -0.233 4.037 4.120 0.250 0.000 0.244 211 V C 2.324 178.444 176.094 0.043 0.000 1.041 211 V CA 2.128 64.421 62.300 -0.012 0.000 1.025 211 V CB -0.417 31.387 31.823 -0.031 0.000 0.656 211 V HN 0.395 nan 8.190 nan 0.000 0.451 212 M N -0.024 119.563 119.600 -0.022 0.000 2.108 212 M HA -0.178 4.453 4.480 0.250 0.000 0.261 212 M C 2.065 178.472 176.300 0.177 0.000 1.066 212 M CA 1.700 57.060 55.300 0.100 0.000 1.107 212 M CB -0.841 31.686 32.600 -0.122 0.000 1.356 212 M HN 0.372 nan 8.290 nan 0.000 0.406 213 N N 0.850 119.588 118.700 0.063 0.000 2.142 213 N HA -0.139 4.752 4.740 0.250 0.000 0.186 213 N C 1.247 176.765 175.510 0.014 0.000 1.023 213 N CA 1.306 54.375 53.050 0.032 0.000 0.852 213 N CB -0.498 37.992 38.487 0.005 0.000 0.998 213 N HN 0.342 nan 8.380 nan 0.000 0.424 214 D N 0.955 121.369 120.400 0.024 0.000 2.221 214 D HA -0.132 4.658 4.640 0.250 0.000 0.204 214 D C 2.031 178.337 176.300 0.010 0.000 0.982 214 D CA 0.388 54.397 54.000 0.015 0.000 0.857 214 D CB -0.035 40.781 40.800 0.026 0.000 0.934 214 D HN 0.242 nan 8.370 nan 0.000 0.475 215 L N -0.002 121.249 121.223 0.045 0.000 2.162 215 L HA -0.078 4.412 4.340 0.250 0.000 0.205 215 L C 2.234 178.982 176.870 -0.203 0.000 1.086 215 L CA 0.558 55.380 54.840 -0.029 0.000 0.778 215 L CB 0.100 42.226 42.059 0.111 0.000 0.928 215 L HN -0.192 nan 8.230 nan 0.000 0.446 216 V N 0.125 119.960 119.914 -0.131 0.000 2.407 216 V HA -0.296 3.974 4.120 0.250 0.000 0.248 216 V C 2.145 178.131 176.094 -0.180 0.000 1.055 216 V CA 1.955 64.133 62.300 -0.202 0.000 1.049 216 V CB -0.712 31.042 31.823 -0.115 0.000 0.662 216 V HN 0.493 nan 8.190 nan 0.000 0.455 217 D N 0.065 120.398 120.400 -0.113 0.000 2.133 217 D HA -0.192 4.598 4.640 0.250 0.000 0.195 217 D C 2.272 178.510 176.300 -0.104 0.000 0.997 217 D CA 1.439 55.386 54.000 -0.088 0.000 0.840 217 D CB -0.135 40.635 40.800 -0.051 0.000 0.947 217 D HN 0.423 nan 8.370 nan 0.000 0.452 218 K N 0.058 120.381 120.400 -0.129 0.000 2.057 218 K HA -0.013 4.458 4.320 0.250 0.000 0.206 218 K C 2.327 178.816 176.600 -0.186 0.000 1.050 218 K CA 0.416 56.632 56.287 -0.119 0.000 0.935 218 K CB -0.003 32.448 32.500 -0.081 0.000 0.715 218 K HN 0.129 nan 8.250 nan 0.000 0.439 219 I N 1.037 121.377 120.570 -0.384 0.000 2.163 219 I HA -0.321 4.000 4.170 0.250 0.000 0.243 219 I C 2.101 178.118 176.117 -0.167 0.000 1.085 219 I CA 1.403 62.460 61.300 -0.405 0.000 1.347 219 I CB -0.269 37.372 38.000 -0.598 0.000 1.044 219 I HN 0.139 nan 8.210 nan 0.000 0.408 220 I N 0.558 121.042 120.570 -0.143 0.000 2.179 220 I HA -0.269 4.051 4.170 0.250 0.000 0.242 220 I C 2.832 178.923 176.117 -0.045 0.000 1.088 220 I CA 1.286 62.541 61.300 -0.075 0.000 1.357 220 I CB -0.652 37.306 38.000 -0.070 0.000 1.051 220 I HN 0.171 nan 8.210 nan 0.000 0.409 221 A N 1.029 123.820 122.820 -0.047 0.000 1.865 221 A HA -0.272 4.198 4.320 0.250 0.000 0.217 221 A C 1.897 179.475 177.584 -0.009 0.000 1.191 221 A CA 2.427 54.449 52.037 -0.025 0.000 0.623 221 A CB -0.831 18.155 19.000 -0.023 0.000 0.826 221 A HN 0.366 nan 8.150 nan 0.000 0.444 222 D N -1.291 119.111 120.400 0.004 0.000 2.263 222 D HA -0.109 4.681 4.640 0.250 0.000 0.208 222 D C 2.028 178.342 176.300 0.024 0.000 0.971 222 D CA 1.239 55.256 54.000 0.027 0.000 0.867 222 D CB -0.148 40.698 40.800 0.078 0.000 0.929 222 D HN 0.386 nan 8.370 nan 0.000 0.492 223 R N 1.191 121.700 120.500 0.016 0.000 2.062 223 R HA 0.053 4.543 4.340 0.250 0.000 0.226 223 R C 1.709 178.014 176.300 0.007 0.000 1.125 223 R CA 1.314 57.425 56.100 0.018 0.000 0.966 223 R CB -0.162 30.151 30.300 0.021 0.000 0.861 223 R HN -0.012 nan 8.270 nan 0.000 0.433 224 K N 0.031 120.430 120.400 -0.000 0.000 1.991 224 K HA -0.105 4.365 4.320 0.250 0.000 0.212 224 K C 2.043 178.641 176.600 -0.003 0.000 1.049 224 K CA 1.731 58.016 56.287 -0.004 0.000 0.932 224 K CB -0.444 32.051 32.500 -0.008 0.000 0.717 224 K HN 0.262 nan 8.250 nan 0.000 0.441 225 A N 1.343 124.162 122.820 -0.002 0.000 1.997 225 A HA -0.135 4.335 4.320 0.250 0.000 0.221 225 A C 1.221 178.804 177.584 -0.002 0.000 1.172 225 A CA 1.290 53.326 52.037 -0.003 0.000 0.645 225 A CB -0.374 18.625 19.000 -0.002 0.000 0.813 225 A HN 0.211 nan 8.150 nan 0.000 0.454 226 S N -0.565 115.135 115.700 0.001 0.000 2.548 226 S HA 0.424 5.044 4.470 0.250 0.000 0.277 226 S C 0.731 175.330 174.600 -0.002 0.000 1.315 226 S CA 0.068 58.269 58.200 0.000 0.000 1.050 226 S CB 1.213 64.416 63.200 0.005 0.000 0.918 226 S HN 0.580 nan 8.310 nan 0.000 0.497 227 G N 2.858 111.656 108.800 -0.004 0.000 3.343 227 G HA2 0.405 4.516 3.960 0.250 0.000 0.279 227 G HA3 0.405 4.516 3.960 0.250 0.000 0.279 227 G C -0.328 174.570 174.900 -0.004 0.000 0.919 227 G CA -0.647 44.450 45.100 -0.005 0.000 1.812 227 G HN 0.720 nan 8.290 nan 0.000 0.584 228 E N 0.379 120.578 120.200 -0.002 0.000 2.176 228 E HA 0.425 4.925 4.350 0.250 0.000 0.267 228 E C -0.217 176.382 176.600 -0.001 0.000 0.893 228 E CA -1.112 55.287 56.400 -0.000 0.000 0.761 228 E CB 1.612 31.315 29.700 0.005 0.000 1.133 228 E HN 0.120 nan 8.360 nan 0.000 0.409 229 Q N 2.367 122.164 119.800 -0.004 0.000 2.274 229 Q HA 0.188 4.679 4.340 0.250 0.000 0.280 229 Q C -1.052 174.946 176.000 -0.004 0.000 1.047 229 Q CA 0.405 56.203 55.803 -0.007 0.000 0.907 229 Q CB 0.841 29.573 28.738 -0.010 0.000 1.171 229 Q HN 0.549 nan 8.270 nan 0.000 0.381 230 S N 3.176 118.874 115.700 -0.003 0.000 2.546 230 S HA 0.446 5.066 4.470 0.250 0.000 0.272 230 S C -1.970 172.632 174.600 0.004 0.000 1.140 230 S CA -0.741 57.461 58.200 0.002 0.000 0.920 230 S CB 1.224 64.430 63.200 0.011 0.000 1.083 230 S HN 0.722 nan 8.310 nan 0.000 0.476 231 D N 2.587 122.989 120.400 0.002 0.000 2.978 231 D HA 0.282 5.073 4.640 0.250 0.000 0.268 231 D C -1.050 175.239 176.300 -0.019 0.000 1.252 231 D CA -0.258 53.755 54.000 0.021 0.000 0.771 231 D CB 0.348 41.149 40.800 0.002 0.000 1.361 231 D HN 0.601 nan 8.370 nan 0.000 0.558 232 D N -0.518 119.872 120.400 -0.017 0.000 2.727 232 D HA 0.123 4.914 4.640 0.250 0.000 0.264 232 D C 1.222 177.408 176.300 -0.189 0.000 1.101 232 D CA -0.751 53.194 54.000 -0.091 0.000 1.122 232 D CB 0.348 41.119 40.800 -0.047 0.000 1.390 232 D HN 0.039 nan 8.370 nan 0.000 0.606 233 L N -0.287 120.733 121.223 -0.339 0.000 2.043 233 L HA -0.093 4.397 4.340 0.250 0.000 0.212 233 L C 2.115 178.833 176.870 -0.254 0.000 1.075 233 L CA 1.632 56.189 54.840 -0.471 0.000 0.752 233 L CB -1.054 40.547 42.059 -0.763 0.000 0.891 233 L HN 0.566 nan 8.230 nan 0.000 0.432 234 L N -1.200 119.924 121.223 -0.165 0.000 2.056 234 L HA -0.168 4.322 4.340 0.250 0.000 0.207 234 L C 2.334 179.233 176.870 0.048 0.000 1.078 234 L CA 2.338 57.209 54.840 0.052 0.000 0.749 234 L CB -1.050 41.128 42.059 0.198 0.000 0.901 234 L HN 0.335 nan 8.230 nan 0.000 0.433 235 T N -1.278 113.305 114.554 0.049 0.000 2.699 235 T HA -0.255 4.245 4.350 0.250 0.000 0.268 235 T C 1.703 176.447 174.700 0.072 0.000 1.036 235 T CA 2.066 64.208 62.100 0.069 0.000 1.147 235 T CB -0.517 68.408 68.868 0.095 0.000 0.862 235 T HN 0.474 nan 8.240 nan 0.000 0.446 236 H N 0.129 119.146 119.070 -0.087 0.000 2.462 236 H HA 0.246 4.952 4.556 0.250 0.000 0.292 236 H C 2.178 177.467 175.328 -0.065 0.000 1.049 236 H CA 0.818 56.814 56.048 -0.087 0.000 1.334 236 H CB -0.320 29.368 29.762 -0.124 0.000 1.404 236 H HN 0.306 nan 8.280 nan 0.000 0.544 237 M N -0.530 119.105 119.600 0.059 0.000 2.175 237 M HA -0.081 4.550 4.480 0.250 0.000 0.264 237 M C 1.469 177.781 176.300 0.020 0.000 1.063 237 M CA 1.344 56.664 55.300 0.034 0.000 1.119 237 M CB 0.056 32.683 32.600 0.044 0.000 1.377 237 M HN 0.209 nan 8.290 nan 0.000 0.415 238 L N -0.814 120.416 121.223 0.012 0.000 2.298 238 L HA -0.027 4.463 4.340 0.250 0.000 0.209 238 L C 1.556 178.414 176.870 -0.020 0.000 1.084 238 L CA 0.487 55.327 54.840 -0.001 0.000 0.816 238 L CB -0.319 41.741 42.059 0.002 0.000 0.967 238 L HN 0.284 nan 8.230 nan 0.000 0.460 239 N N -0.393 118.281 118.700 -0.043 0.000 2.397 239 N HA 0.081 4.972 4.740 0.250 0.000 0.190 239 N C 0.957 176.408 175.510 -0.099 0.000 1.099 239 N CA 0.399 53.407 53.050 -0.071 0.000 0.876 239 N CB 0.021 38.455 38.487 -0.089 0.000 1.143 239 N HN 0.097 nan 8.380 nan 0.000 0.468 240 G N 0.936 109.660 108.800 -0.126 0.000 2.414 240 G HA2 0.235 4.345 3.960 0.250 0.000 0.236 240 G HA3 0.235 4.345 3.960 0.250 0.000 0.236 240 G C -0.356 174.506 174.900 -0.064 0.000 1.293 240 G CA 0.059 45.080 45.100 -0.133 0.000 0.869 240 G HN 0.060 nan 8.290 nan 0.000 0.556 241 K N 0.931 121.297 120.400 -0.057 0.000 2.397 241 K HA 0.180 4.650 4.320 0.250 0.000 0.253 241 K C -1.031 175.558 176.600 -0.017 0.000 0.932 241 K CA -0.830 55.439 56.287 -0.029 0.000 0.795 241 K CB 2.142 34.625 32.500 -0.029 0.000 1.159 241 K HN 0.548 nan 8.250 nan 0.000 0.424 242 D N 4.047 124.445 120.400 -0.003 0.000 2.382 242 D HA 0.048 4.838 4.640 0.250 0.000 0.259 242 D C -1.725 174.579 176.300 0.007 0.000 1.224 242 D CA -1.880 52.123 54.000 0.005 0.000 0.894 242 D CB 1.152 41.961 40.800 0.014 0.000 1.127 242 D HN 0.159 nan 8.370 nan 0.000 0.487 243 P HA -0.125 nan 4.420 nan 0.000 0.221 243 P C 0.661 177.971 177.300 0.017 0.000 1.145 243 P CA 1.049 64.155 63.100 0.010 0.000 0.795 243 P CB 0.277 31.984 31.700 0.012 0.000 0.775 244 E N -1.522 118.692 120.200 0.023 0.000 2.140 244 E HA -0.040 4.460 4.350 0.250 0.000 0.191 244 E C 1.474 178.091 176.600 0.030 0.000 0.973 244 E CA 1.582 58.000 56.400 0.030 0.000 0.829 244 E CB -0.070 29.653 29.700 0.039 0.000 0.781 244 E HN 0.338 nan 8.360 nan 0.000 0.466 245 T N -4.226 110.345 114.554 0.029 0.000 3.003 245 T HA 0.325 4.825 4.350 0.250 0.000 0.261 245 T C 1.521 176.234 174.700 0.023 0.000 1.003 245 T CA 0.499 62.617 62.100 0.030 0.000 0.917 245 T CB 1.039 69.930 68.868 0.038 0.000 1.084 245 T HN 0.230 nan 8.240 nan 0.000 0.522 246 G N 1.766 110.576 108.800 0.017 0.000 2.328 246 G HA2 -0.295 3.816 3.960 0.250 0.000 0.256 246 G HA3 -0.295 3.816 3.960 0.250 0.000 0.256 246 G C -0.062 174.843 174.900 0.009 0.000 1.014 246 G CA 0.348 45.455 45.100 0.010 0.000 0.620 246 G HN 0.692 nan 8.290 nan 0.000 0.530 247 E N 2.123 122.332 120.200 0.016 0.000 2.392 247 E HA 0.395 4.895 4.350 0.250 0.000 0.264 247 E C -2.161 174.447 176.600 0.013 0.000 1.024 247 E CA -1.193 55.217 56.400 0.017 0.000 0.903 247 E CB 0.888 30.605 29.700 0.028 0.000 0.963 247 E HN 0.327 nan 8.360 nan 0.000 0.432 248 P HA 0.168 nan 4.420 nan 0.000 0.283 248 P C -0.595 176.718 177.300 0.021 0.000 1.278 248 P CA -0.588 62.516 63.100 0.008 0.000 0.834 248 P CB 0.684 32.383 31.700 -0.001 0.000 1.150 249 L N 1.375 122.613 121.223 0.025 0.000 2.426 249 L HA 0.162 4.652 4.340 0.250 0.000 0.271 249 L C 1.030 177.922 176.870 0.036 0.000 1.169 249 L CA -0.262 54.602 54.840 0.041 0.000 0.836 249 L CB -0.060 42.030 42.059 0.051 0.000 1.112 249 L HN 0.458 nan 8.230 nan 0.000 0.465 250 D N 1.076 121.503 120.400 0.046 0.000 2.344 250 D HA 0.006 4.796 4.640 0.250 0.000 0.244 250 D C 0.132 176.446 176.300 0.023 0.000 1.134 250 D CA -0.538 53.483 54.000 0.035 0.000 0.930 250 D CB 1.128 41.954 40.800 0.044 0.000 1.175 250 D HN 0.411 nan 8.370 nan 0.000 0.437 251 D N 0.247 120.649 120.400 0.004 0.000 2.116 251 D HA -0.222 4.569 4.640 0.250 0.000 0.193 251 D C 1.593 177.862 176.300 -0.050 0.000 0.998 251 D CA 1.282 55.270 54.000 -0.019 0.000 0.836 251 D CB -0.081 40.705 40.800 -0.025 0.000 0.951 251 D HN 0.644 nan 8.370 nan 0.000 0.449 252 E N 0.170 120.341 120.200 -0.049 0.000 2.130 252 E HA -0.234 4.266 4.350 0.250 0.000 0.196 252 E C 1.841 178.357 176.600 -0.140 0.000 0.998 252 E CA 0.869 57.197 56.400 -0.120 0.000 0.806 252 E CB -0.044 29.637 29.700 -0.030 0.000 0.738 252 E HN 0.254 nan 8.360 nan 0.000 0.459 253 N N 0.364 119.091 118.700 0.044 0.000 2.250 253 N HA -0.082 4.808 4.740 0.250 0.000 0.181 253 N C 2.170 177.761 175.510 0.135 0.000 1.017 253 N CA 0.489 53.646 53.050 0.178 0.000 0.866 253 N CB -0.006 38.592 38.487 0.184 0.000 0.985 253 N HN 0.176 nan 8.380 nan 0.000 0.429 254 I N 1.364 121.970 120.570 0.060 0.000 2.163 254 I HA -0.240 4.080 4.170 0.250 0.000 0.243 254 I C 2.316 178.451 176.117 0.030 0.000 1.085 254 I CA 1.093 62.426 61.300 0.054 0.000 1.347 254 I CB -0.154 37.860 38.000 0.024 0.000 1.044 254 I HN 0.088 nan 8.210 nan 0.000 0.408 255 R N -0.625 119.844 120.500 -0.052 0.000 2.193 255 R HA -0.168 4.322 4.340 0.250 0.000 0.229 255 R C 1.969 178.243 176.300 -0.043 0.000 1.110 255 R CA 1.104 57.143 56.100 -0.101 0.000 0.988 255 R CB -0.218 29.967 30.300 -0.192 0.000 0.871 255 R HN 0.347 nan 8.270 nan 0.000 0.458 256 Y N 0.544 120.870 120.300 0.043 0.000 2.420 256 Y HA -0.007 4.693 4.550 0.252 0.000 0.292 256 Y C 2.370 178.281 175.900 0.018 0.000 1.119 256 Y CA 0.497 58.619 58.100 0.037 0.000 1.229 256 Y CB 0.066 38.566 38.460 0.067 0.000 1.026 256 Y HN -0.034 nan 8.280 nan 0.000 0.554 257 Q N -0.136 119.810 119.800 0.244 0.000 2.137 257 Q HA -0.040 4.450 4.340 0.250 0.000 0.198 257 Q C 2.370 178.567 176.000 0.329 0.000 0.960 257 Q CA 1.041 57.031 55.803 0.311 0.000 0.847 257 Q CB -0.251 28.686 28.738 0.331 0.000 0.915 257 Q HN 0.513 nan 8.270 nan 0.000 0.448 258 I N 0.796 121.459 120.570 0.156 0.000 2.163 258 I HA -0.292 4.029 4.170 0.250 0.000 0.243 258 I C 2.319 178.423 176.117 -0.021 0.000 1.085 258 I CA 1.150 62.431 61.300 -0.030 0.000 1.347 258 I CB -0.402 37.441 38.000 -0.261 0.000 1.044 258 I HN 0.095 nan 8.210 nan 0.000 0.408 259 I N 0.341 120.923 120.570 0.019 0.000 2.142 259 I HA -0.288 4.032 4.170 0.250 0.000 0.240 259 I C 2.627 178.661 176.117 -0.137 0.000 1.078 259 I CA 1.736 63.067 61.300 0.052 0.000 1.343 259 I CB -0.767 37.294 38.000 0.102 0.000 1.046 259 I HN 0.238 nan 8.210 nan 0.000 0.405 260 T N 0.923 115.248 114.554 -0.381 0.000 2.635 260 T HA -0.203 4.297 4.350 0.250 0.000 0.267 260 T C 1.685 176.238 174.700 -0.245 0.000 1.040 260 T CA 1.789 63.478 62.100 -0.685 0.000 1.156 260 T CB -0.479 68.115 68.868 -0.457 0.000 0.863 260 T HN 0.139 nan 8.240 nan 0.000 0.430 261 F N 0.767 120.738 119.950 0.035 0.000 2.234 261 F HA 0.129 4.807 4.527 0.252 0.000 0.299 261 F C 2.122 178.058 175.800 0.227 0.000 1.087 261 F CA 0.574 58.680 58.000 0.176 0.000 1.340 261 F CB -0.505 38.678 39.000 0.306 0.000 1.031 261 F HN 0.074 nan 8.300 nan 0.000 0.500 262 L N -0.543 120.882 121.223 0.337 0.000 2.017 262 L HA -0.232 4.259 4.340 0.250 0.000 0.208 262 L C 2.289 179.392 176.870 0.388 0.000 1.073 262 L CA 1.421 56.422 54.840 0.269 0.000 0.745 262 L CB -0.576 41.507 42.059 0.039 0.000 0.894 262 L HN 0.123 nan 8.230 nan 0.000 0.432 263 I N -0.477 120.309 120.570 0.360 0.000 2.235 263 I HA -0.183 4.138 4.170 0.250 0.000 0.241 263 I C 2.658 178.901 176.117 0.211 0.000 1.085 263 I CA 1.069 62.609 61.300 0.401 0.000 1.378 263 I CB -0.359 37.889 38.000 0.414 0.000 1.076 263 I HN 0.136 nan 8.210 nan 0.000 0.415 264 A N 0.479 123.358 122.820 0.099 0.000 2.121 264 A HA -0.012 4.458 4.320 0.250 0.000 0.218 264 A C 2.114 179.747 177.584 0.082 0.000 1.154 264 A CA 1.467 53.514 52.037 0.017 0.000 0.679 264 A CB -0.984 17.989 19.000 -0.045 0.000 0.795 264 A HN 0.485 nan 8.150 nan 0.000 0.458 265 G N -1.632 107.263 108.800 0.159 0.000 3.233 265 G HA2 0.297 4.407 3.960 0.250 0.000 0.227 265 G HA3 0.297 4.407 3.960 0.250 0.000 0.227 265 G C 0.694 175.788 174.900 0.324 0.000 1.175 265 G CA 0.959 46.193 45.100 0.223 0.000 0.781 265 G HN 0.910 nan 8.290 nan 0.000 0.542 266 H N -2.750 116.419 119.070 0.166 0.000 1.933 266 H HA 0.178 4.885 4.556 0.251 0.000 0.174 266 H C 1.835 177.239 175.328 0.128 0.000 0.918 266 H CA 0.732 56.870 56.048 0.150 0.000 0.958 266 H CB -0.046 29.773 29.762 0.095 0.000 1.056 266 H HN 0.071 nan 8.280 nan 0.000 0.350 267 E N 1.918 121.587 120.200 -0.884 0.000 2.048 267 E HA -0.201 4.299 4.350 0.250 0.000 0.202 267 E C 2.019 178.529 176.600 -0.150 0.000 1.021 267 E CA 3.451 59.493 56.400 -0.596 0.000 0.825 267 E CB -0.659 28.780 29.700 -0.436 0.000 0.756 267 E HN 0.680 nan 8.360 nan 0.000 0.454 268 T N -2.546 111.981 114.554 -0.045 0.000 2.867 268 T HA -0.070 4.430 4.350 0.250 0.000 0.268 268 T C 1.970 176.746 174.700 0.127 0.000 1.057 268 T CA 1.487 63.626 62.100 0.065 0.000 1.136 268 T CB -0.748 68.177 68.868 0.096 0.000 0.874 268 T HN 0.134 nan 8.240 nan 0.000 0.466 269 T N 1.892 116.533 114.554 0.145 0.000 2.857 269 T HA -0.061 4.439 4.350 0.250 0.000 0.266 269 T C 2.279 177.076 174.700 0.162 0.000 1.048 269 T CA 1.216 63.429 62.100 0.188 0.000 1.139 269 T CB -0.510 68.495 68.868 0.227 0.000 0.874 269 T HN 0.511 nan 8.240 nan 0.000 0.455 270 S N 1.142 116.918 115.700 0.127 0.000 2.365 270 S HA -0.118 4.502 4.470 0.250 0.000 0.221 270 S C 2.485 177.148 174.600 0.105 0.000 1.037 270 S CA 1.997 60.265 58.200 0.113 0.000 1.060 270 S CB -1.138 62.113 63.200 0.085 0.000 0.974 270 S HN 0.558 nan 8.310 nan 0.000 0.427 271 G N 1.936 110.791 108.800 0.092 0.000 2.513 271 G HA2 -0.245 3.865 3.960 0.250 0.000 0.219 271 G HA3 -0.245 3.865 3.960 0.250 0.000 0.219 271 G C 1.452 176.510 174.900 0.262 0.000 1.160 271 G CA 1.377 46.550 45.100 0.120 0.000 0.767 271 G HN 0.567 nan 8.290 nan 0.000 0.571 272 L N 0.414 121.800 121.223 0.273 0.000 2.012 272 L HA 0.055 4.545 4.340 0.250 0.000 0.210 272 L C 2.683 179.720 176.870 0.278 0.000 1.073 272 L CA 1.544 56.568 54.840 0.308 0.000 0.748 272 L CB -0.669 41.535 42.059 0.241 0.000 0.891 272 L HN 0.232 nan 8.230 nan 0.000 0.431 273 L N -0.873 120.475 121.223 0.209 0.000 2.079 273 L HA -0.214 4.276 4.340 0.250 0.000 0.210 273 L C 2.488 179.466 176.870 0.180 0.000 1.081 273 L CA 1.457 56.407 54.840 0.184 0.000 0.752 273 L CB -0.574 41.579 42.059 0.157 0.000 0.896 273 L HN 0.297 nan 8.230 nan 0.000 0.433 274 S N -0.660 115.126 115.700 0.144 0.000 2.345 274 S HA -0.116 4.504 4.470 0.250 0.000 0.220 274 S C 1.769 176.388 174.600 0.032 0.000 1.031 274 S CA 1.114 59.375 58.200 0.102 0.000 0.996 274 S CB -0.382 62.801 63.200 -0.029 0.000 0.882 274 S HN 0.208 nan 8.310 nan 0.000 0.445 275 F N 2.077 122.045 119.950 0.030 0.000 2.154 275 F HA -0.141 4.534 4.527 0.248 0.000 0.301 275 F C 2.513 178.368 175.800 0.092 0.000 1.087 275 F CA 0.789 58.776 58.000 -0.021 0.000 1.274 275 F CB -0.813 38.271 39.000 0.140 0.000 1.009 275 F HN 0.191 nan 8.300 nan 0.000 0.485 276 A N -0.699 122.334 122.820 0.355 0.000 1.930 276 A HA -0.110 4.360 4.320 0.250 0.000 0.217 276 A C 2.080 179.752 177.584 0.146 0.000 1.175 276 A CA 1.279 53.493 52.037 0.296 0.000 0.627 276 A CB -0.912 18.254 19.000 0.277 0.000 0.815 276 A HN 0.324 nan 8.150 nan 0.000 0.443 277 L N -1.701 119.600 121.223 0.130 0.000 2.156 277 L HA -0.031 4.459 4.340 0.250 0.000 0.208 277 L C 2.243 179.144 176.870 0.052 0.000 1.095 277 L CA 1.862 56.750 54.840 0.081 0.000 0.770 277 L CB -0.781 41.328 42.059 0.083 0.000 0.914 277 L HN 0.553 nan 8.230 nan 0.000 0.439 278 Y N -0.899 119.223 120.300 -0.297 0.000 2.145 278 Y HA -0.288 4.413 4.550 0.252 0.000 0.286 278 Y C 2.037 177.669 175.900 -0.446 0.000 1.145 278 Y CA 1.851 59.506 58.100 -0.742 0.000 1.148 278 Y CB -0.481 37.283 38.460 -1.160 0.000 0.981 278 Y HN 0.164 nan 8.280 nan 0.000 0.507 279 F N -0.104 119.612 119.950 -0.391 0.000 2.365 279 F HA -0.117 4.559 4.527 0.248 0.000 0.300 279 F C 2.053 177.450 175.800 -0.671 0.000 1.090 279 F CA 0.970 58.502 58.000 -0.780 0.000 1.408 279 F CB -0.657 37.479 39.000 -1.439 0.000 1.060 279 F HN 0.114 nan 8.300 nan 0.000 0.534 280 L N -0.601 120.501 121.223 -0.201 0.000 2.068 280 L HA -0.139 4.352 4.340 0.250 0.000 0.204 280 L C 2.507 179.361 176.870 -0.027 0.000 1.076 280 L CA 1.016 55.833 54.840 -0.038 0.000 0.753 280 L CB -0.699 41.390 42.059 0.050 0.000 0.910 280 L HN 0.062 nan 8.230 nan 0.000 0.439 281 V N -3.168 116.709 119.914 -0.062 0.000 2.427 281 V HA -0.168 4.102 4.120 0.250 0.000 0.248 281 V C 2.101 178.144 176.094 -0.085 0.000 1.051 281 V CA 1.279 63.568 62.300 -0.019 0.000 1.048 281 V CB -0.757 31.101 31.823 0.058 0.000 0.666 281 V HN 0.313 nan 8.190 nan 0.000 0.456 282 K N 1.135 121.396 120.400 -0.232 0.000 2.525 282 K HA 0.131 4.601 4.320 0.250 0.000 0.192 282 K C 0.301 176.851 176.600 -0.083 0.000 1.029 282 K CA 0.304 56.461 56.287 -0.216 0.000 1.029 282 K CB -0.380 31.855 32.500 -0.442 0.000 0.814 282 K HN 0.585 nan 8.250 nan 0.000 0.503 283 N N 0.736 119.415 118.700 -0.035 0.000 2.726 283 N HA 0.122 5.012 4.740 0.250 0.000 0.253 283 N C -2.426 173.126 175.510 0.070 0.000 1.530 283 N CA -1.045 52.037 53.050 0.054 0.000 0.772 283 N CB 1.804 40.381 38.487 0.150 0.000 1.220 283 N HN -0.191 nan 8.380 nan 0.000 0.508 284 P HA -0.174 nan 4.420 nan 0.000 0.216 284 P C 0.998 178.319 177.300 0.035 0.000 1.157 284 P CA 1.615 64.699 63.100 -0.026 0.000 0.880 284 P CB 0.234 31.842 31.700 -0.154 0.000 0.791 285 H N -1.691 117.437 119.070 0.096 0.000 2.421 285 H HA -0.075 4.631 4.556 0.250 0.000 0.298 285 H C 1.823 177.224 175.328 0.121 0.000 1.087 285 H CA 0.633 56.734 56.048 0.090 0.000 1.330 285 H CB -0.419 29.387 29.762 0.074 0.000 1.388 285 H HN -0.077 nan 8.280 nan 0.000 0.526 286 V N 0.798 120.890 119.914 0.297 0.000 2.270 286 V HA -0.241 4.029 4.120 0.250 0.000 0.245 286 V C 2.432 178.727 176.094 0.334 0.000 1.043 286 V CA 1.643 64.155 62.300 0.353 0.000 1.014 286 V CB -0.592 31.488 31.823 0.428 0.000 0.645 286 V HN 0.361 nan 8.190 nan 0.000 0.447 287 L N -0.212 121.165 121.223 0.257 0.000 2.051 287 L HA -0.328 4.162 4.340 0.250 0.000 0.214 287 L C 2.675 179.664 176.870 0.199 0.000 1.076 287 L CA 2.330 57.304 54.840 0.223 0.000 0.758 287 L CB -0.333 41.831 42.059 0.174 0.000 0.890 287 L HN 0.436 nan 8.230 nan 0.000 0.433 288 Q N -0.268 119.633 119.800 0.168 0.000 2.096 288 Q HA -0.265 4.225 4.340 0.250 0.000 0.204 288 Q C 2.131 178.182 176.000 0.085 0.000 0.982 288 Q CA 2.050 57.930 55.803 0.128 0.000 0.850 288 Q CB 0.022 28.843 28.738 0.139 0.000 0.901 288 Q HN 0.545 nan 8.270 nan 0.000 0.422 289 K N -0.152 120.279 120.400 0.052 0.000 2.025 289 K HA -0.076 4.394 4.320 0.250 0.000 0.207 289 K C 2.167 178.742 176.600 -0.042 0.000 1.049 289 K CA 1.020 57.231 56.287 -0.126 0.000 0.933 289 K CB -0.234 31.994 32.500 -0.453 0.000 0.714 289 K HN 0.212 nan 8.250 nan 0.000 0.438 290 A N 1.997 124.942 122.820 0.208 0.000 1.908 290 A HA -0.150 4.320 4.320 0.250 0.000 0.218 290 A C 2.464 180.171 177.584 0.205 0.000 1.181 290 A CA 1.982 54.224 52.037 0.343 0.000 0.627 290 A CB -0.743 18.492 19.000 0.392 0.000 0.818 290 A HN 0.350 nan 8.150 nan 0.000 0.445 291 A N -0.824 122.097 122.820 0.169 0.000 1.902 291 A HA -0.165 4.305 4.320 0.250 0.000 0.217 291 A C 2.070 179.704 177.584 0.083 0.000 1.181 291 A CA 1.750 53.869 52.037 0.136 0.000 0.623 291 A CB -0.453 18.629 19.000 0.136 0.000 0.818 291 A HN 0.499 nan 8.150 nan 0.000 0.443 292 E N 0.043 120.277 120.200 0.056 0.000 2.077 292 E HA -0.227 4.273 4.350 0.250 0.000 0.193 292 E C 1.958 178.573 176.600 0.025 0.000 0.989 292 E CA 1.509 57.923 56.400 0.024 0.000 0.800 292 E CB -0.207 29.490 29.700 -0.005 0.000 0.746 292 E HN 0.785 nan 8.360 nan 0.000 0.452 293 E N -0.077 120.148 120.200 0.042 0.000 2.031 293 E HA -0.184 4.316 4.350 0.250 0.000 0.193 293 E C 2.023 178.658 176.600 0.058 0.000 0.994 293 E CA 1.150 57.584 56.400 0.056 0.000 0.800 293 E CB -0.151 29.612 29.700 0.105 0.000 0.752 293 E HN 0.237 nan 8.360 nan 0.000 0.447 294 A N 1.253 124.119 122.820 0.075 0.000 1.917 294 A HA -0.226 4.244 4.320 0.250 0.000 0.219 294 A C 2.392 179.989 177.584 0.022 0.000 1.182 294 A CA 2.274 54.348 52.037 0.061 0.000 0.633 294 A CB -0.918 18.134 19.000 0.086 0.000 0.819 294 A HN 0.444 nan 8.150 nan 0.000 0.448 295 A N -0.343 122.485 122.820 0.013 0.000 1.902 295 A HA -0.157 4.313 4.320 0.250 0.000 0.217 295 A C 2.276 179.855 177.584 -0.009 0.000 1.181 295 A CA 1.845 53.873 52.037 -0.013 0.000 0.623 295 A CB -0.454 18.540 19.000 -0.010 0.000 0.818 295 A HN 0.632 nan 8.150 nan 0.000 0.443 296 R N -0.754 119.748 120.500 0.005 0.000 2.093 296 R HA 0.005 4.495 4.340 0.250 0.000 0.224 296 R C 1.667 177.973 176.300 0.010 0.000 1.101 296 R CA 1.619 57.722 56.100 0.005 0.000 0.979 296 R CB -0.233 30.071 30.300 0.007 0.000 0.877 296 R HN 0.266 nan 8.270 nan 0.000 0.441 297 V N 1.348 121.272 119.914 0.018 0.000 2.374 297 V HA -0.013 4.257 4.120 0.250 0.000 0.241 297 V C 1.389 177.496 176.094 0.022 0.000 1.034 297 V CA 0.815 63.128 62.300 0.023 0.000 1.037 297 V CB -0.093 31.750 31.823 0.033 0.000 0.682 297 V HN 0.222 nan 8.190 nan 0.000 0.463 298 L N 2.285 123.521 121.223 0.021 0.000 2.416 298 L HA 0.055 4.545 4.340 0.250 0.000 0.243 298 L C 1.560 178.434 176.870 0.006 0.000 1.373 298 L CA -0.141 54.712 54.840 0.022 0.000 1.227 298 L CB -0.088 41.987 42.059 0.026 0.000 1.428 298 L HN 0.317 nan 8.230 nan 0.000 0.425 299 V N -3.312 116.609 119.914 0.012 0.000 2.548 299 V HA -0.042 4.228 4.120 0.250 0.000 0.249 299 V C 0.892 176.993 176.094 0.011 0.000 1.055 299 V CA 0.856 63.160 62.300 0.006 0.000 1.065 299 V CB -0.348 31.480 31.823 0.009 0.000 0.681 299 V HN 0.433 nan 8.190 nan 0.000 0.462 300 D N 0.896 121.311 120.400 0.025 0.000 2.312 300 D HA 0.304 5.094 4.640 0.250 0.000 0.248 300 D C -1.659 174.668 176.300 0.046 0.000 1.086 300 D CA -1.865 52.155 54.000 0.033 0.000 0.948 300 D CB 1.150 41.974 40.800 0.040 0.000 1.162 300 D HN 0.069 nan 8.370 nan 0.000 0.446 301 P HA -0.133 nan 4.420 nan 0.000 0.217 301 P C 0.129 177.480 177.300 0.085 0.000 1.151 301 P CA 1.228 64.367 63.100 0.064 0.000 0.849 301 P CB 0.239 31.966 31.700 0.045 0.000 0.787 302 V N -6.558 113.402 119.914 0.077 0.000 2.760 302 V HA 0.608 4.878 4.120 0.250 0.000 0.309 302 V C -2.969 173.193 176.094 0.115 0.000 1.077 302 V CA -3.101 59.252 62.300 0.089 0.000 0.910 302 V CB 1.503 33.369 31.823 0.072 0.000 1.008 302 V HN -0.274 nan 8.190 nan 0.000 0.424 303 P HA 0.341 nan 4.420 nan 0.000 0.272 303 P C -0.149 177.310 177.300 0.265 0.000 1.223 303 P CA 0.123 63.325 63.100 0.170 0.000 0.784 303 P CB 0.668 32.465 31.700 0.162 0.000 0.923 304 S N 1.186 116.974 115.700 0.146 0.000 2.654 304 S HA 0.222 4.842 4.470 0.250 0.000 0.283 304 S C 0.892 175.400 174.600 -0.153 0.000 1.180 304 S CA -0.476 57.732 58.200 0.013 0.000 1.021 304 S CB 0.431 63.639 63.200 0.013 0.000 1.018 304 S HN 0.490 nan 8.310 nan 0.000 0.532 305 Y N 1.959 121.849 120.300 -0.684 0.000 2.139 305 Y HA -0.193 4.507 4.550 0.250 0.000 0.282 305 Y C 2.426 178.296 175.900 -0.051 0.000 1.179 305 Y CA 2.268 60.102 58.100 -0.445 0.000 1.161 305 Y CB -0.088 38.147 38.460 -0.375 0.000 0.970 305 Y HN 0.724 nan 8.280 nan 0.000 0.511 306 K N 0.385 120.788 120.400 0.005 0.000 2.057 306 K HA -0.217 4.253 4.320 0.250 0.000 0.206 306 K C 2.004 178.581 176.600 -0.039 0.000 1.050 306 K CA 2.010 58.291 56.287 -0.009 0.000 0.935 306 K CB -0.234 32.293 32.500 0.046 0.000 0.715 306 K HN 0.545 nan 8.250 nan 0.000 0.439 307 Q N 0.036 119.829 119.800 -0.011 0.000 2.084 307 Q HA -0.122 4.368 4.340 0.250 0.000 0.202 307 Q C 2.130 178.129 176.000 -0.002 0.000 0.978 307 Q CA 1.520 57.328 55.803 0.008 0.000 0.844 307 Q CB -0.063 28.695 28.738 0.034 0.000 0.898 307 Q HN 0.063 nan 8.270 nan 0.000 0.426 308 V N 1.559 121.467 119.914 -0.011 0.000 2.287 308 V HA -0.286 3.984 4.120 0.250 0.000 0.248 308 V C 2.082 178.137 176.094 -0.065 0.000 1.053 308 V CA 1.693 63.963 62.300 -0.049 0.000 1.027 308 V CB -0.524 31.229 31.823 -0.118 0.000 0.646 308 V HN 0.309 nan 8.190 nan 0.000 0.447 309 K N -0.048 120.287 120.400 -0.109 0.000 2.211 309 K HA -0.210 4.260 4.320 0.250 0.000 0.204 309 K C 2.027 178.615 176.600 -0.020 0.000 1.047 309 K CA 1.376 57.613 56.287 -0.083 0.000 0.935 309 K CB -0.266 32.147 32.500 -0.145 0.000 0.728 309 K HN 0.605 nan 8.250 nan 0.000 0.452 310 Q N 0.153 119.947 119.800 -0.009 0.000 2.389 310 Q HA 0.086 4.576 4.340 0.250 0.000 0.204 310 Q C 0.463 176.485 176.000 0.038 0.000 0.944 310 Q CA 0.065 55.879 55.803 0.018 0.000 0.908 310 Q CB 0.169 28.919 28.738 0.018 0.000 1.002 310 Q HN 0.230 nan 8.270 nan 0.000 0.493 311 L N 2.278 123.523 121.223 0.037 0.000 2.382 311 L HA 0.040 4.530 4.340 0.250 0.000 0.259 311 L C 1.503 178.421 176.870 0.080 0.000 1.291 311 L CA 0.023 54.901 54.840 0.064 0.000 1.176 311 L CB -0.094 41.999 42.059 0.057 0.000 1.373 311 L HN 0.108 nan 8.230 nan 0.000 0.426 312 K N 1.111 121.571 120.400 0.099 0.000 2.155 312 K HA -0.201 4.270 4.320 0.250 0.000 0.203 312 K C 1.758 178.438 176.600 0.134 0.000 1.052 312 K CA 1.276 57.625 56.287 0.103 0.000 0.948 312 K CB 0.091 32.652 32.500 0.103 0.000 0.728 312 K HN 0.437 nan 8.250 nan 0.000 0.448 313 Y N 0.738 121.068 120.300 0.050 0.000 2.314 313 Y HA -0.080 4.621 4.550 0.251 0.000 0.294 313 Y C 1.829 177.772 175.900 0.071 0.000 1.119 313 Y CA 0.710 58.845 58.100 0.058 0.000 1.179 313 Y CB 0.090 38.586 38.460 0.060 0.000 1.025 313 Y HN -0.189 nan 8.280 nan 0.000 0.541 314 V N -0.116 119.887 119.914 0.149 0.000 2.324 314 V HA -0.333 3.937 4.120 0.250 0.000 0.250 314 V C 2.543 178.647 176.094 0.017 0.000 1.060 314 V CA 2.077 64.431 62.300 0.090 0.000 1.042 314 V CB -1.507 30.383 31.823 0.112 0.000 0.650 314 V HN 0.616 nan 8.190 nan 0.000 0.450 315 G N -0.947 107.860 108.800 0.010 0.000 2.422 315 G HA2 -0.263 3.847 3.960 0.250 0.000 0.218 315 G HA3 -0.263 3.847 3.960 0.250 0.000 0.218 315 G C 1.607 176.459 174.900 -0.080 0.000 1.146 315 G CA 1.071 46.169 45.100 -0.004 0.000 0.769 315 G HN 0.458 nan 8.290 nan 0.000 0.547 316 M N 0.060 119.568 119.600 -0.152 0.000 2.175 316 M HA -0.017 4.614 4.480 0.250 0.000 0.264 316 M C 2.641 178.736 176.300 -0.342 0.000 1.063 316 M CA 0.669 55.815 55.300 -0.255 0.000 1.119 316 M CB -0.195 32.239 32.600 -0.278 0.000 1.377 316 M HN 0.090 nan 8.290 nan 0.000 0.415 317 V N 0.817 120.548 119.914 -0.305 0.000 2.332 317 V HA -0.271 3.999 4.120 0.250 0.000 0.248 317 V C 2.239 178.369 176.094 0.060 0.000 1.055 317 V CA 1.726 63.979 62.300 -0.079 0.000 1.038 317 V CB -0.700 31.180 31.823 0.096 0.000 0.651 317 V HN 0.468 nan 8.190 nan 0.000 0.450 318 L N -0.072 121.163 121.223 0.019 0.000 2.156 318 L HA -0.104 4.386 4.340 0.250 0.000 0.208 318 L C 2.435 179.307 176.870 0.002 0.000 1.095 318 L CA 1.206 56.094 54.840 0.081 0.000 0.770 318 L CB -0.613 41.506 42.059 0.099 0.000 0.914 318 L HN 0.366 nan 8.230 nan 0.000 0.439 319 N N -0.446 118.125 118.700 -0.215 0.000 2.171 319 N HA -0.156 4.734 4.740 0.250 0.000 0.184 319 N C 1.803 176.923 175.510 -0.650 0.000 1.021 319 N CA 0.856 53.628 53.050 -0.464 0.000 0.854 319 N CB -0.052 37.784 38.487 -1.084 0.000 0.994 319 N HN 0.236 nan 8.380 nan 0.000 0.426 320 E N 1.265 121.075 120.200 -0.649 0.000 2.118 320 E HA -0.099 4.401 4.350 0.250 0.000 0.195 320 E C 1.767 178.281 176.600 -0.143 0.000 0.992 320 E CA 0.742 56.866 56.400 -0.460 0.000 0.804 320 E CB -0.150 29.033 29.700 -0.862 0.000 0.741 320 E HN 0.297 nan 8.360 nan 0.000 0.458 321 A N 0.639 123.566 122.820 0.178 0.000 1.933 321 A HA -0.126 4.344 4.320 0.250 0.000 0.218 321 A C 2.352 180.057 177.584 0.201 0.000 1.175 321 A CA 1.017 53.307 52.037 0.423 0.000 0.628 321 A CB -0.551 18.757 19.000 0.512 0.000 0.814 321 A HN 0.218 nan 8.150 nan 0.000 0.444 322 L N -1.402 119.878 121.223 0.095 0.000 2.240 322 L HA -0.053 4.437 4.340 0.250 0.000 0.211 322 L C 2.687 179.580 176.870 0.039 0.000 1.106 322 L CA 0.966 55.832 54.840 0.043 0.000 0.793 322 L CB -0.359 41.684 42.059 -0.026 0.000 0.927 322 L HN 0.435 nan 8.230 nan 0.000 0.446 323 R N 0.596 121.093 120.500 -0.006 0.000 2.070 323 R HA -0.165 4.325 4.340 0.250 0.000 0.233 323 R C 2.286 178.477 176.300 -0.182 0.000 1.137 323 R CA 1.559 57.498 56.100 -0.269 0.000 0.945 323 R CB -0.186 29.857 30.300 -0.429 0.000 0.845 323 R HN 0.280 nan 8.270 nan 0.000 0.430 324 L N -1.345 119.731 121.223 -0.246 0.000 2.023 324 L HA -0.090 4.400 4.340 0.250 0.000 0.205 324 L C 0.470 176.886 176.870 -0.757 0.000 1.073 324 L CA 1.034 55.603 54.840 -0.452 0.000 0.745 324 L CB -0.093 41.782 42.059 -0.307 0.000 0.900 324 L HN 0.256 nan 8.230 nan 0.000 0.435 325 W N 0.276 121.478 121.300 -0.164 0.000 2.291 325 W HA 0.291 5.096 4.660 0.242 0.000 0.288 325 W C -2.279 174.040 176.519 -0.333 0.000 0.976 325 W CA -1.861 55.218 57.345 -0.443 0.000 1.744 325 W CB 0.424 29.103 29.460 -1.301 0.000 1.815 325 W HN -0.177 nan 8.180 nan 0.000 0.396 326 P HA -0.003 nan 4.420 nan 0.000 0.266 326 P C 1.128 178.461 177.300 0.055 0.000 1.215 326 P CA 0.593 63.703 63.100 0.018 0.000 0.763 326 P CB 1.168 32.872 31.700 0.007 0.000 0.806 327 T N 0.596 115.192 114.554 0.070 0.000 2.962 327 T HA -0.024 4.476 4.350 0.250 0.000 0.270 327 T C 1.013 175.771 174.700 0.097 0.000 1.088 327 T CA 0.684 62.865 62.100 0.136 0.000 1.127 327 T CB -0.185 68.786 68.868 0.172 0.000 0.883 327 T HN 0.460 nan 8.240 nan 0.000 0.493 328 A N 2.971 125.831 122.820 0.067 0.000 2.511 328 A HA 0.593 5.063 4.320 0.250 0.000 0.340 328 A C -1.611 176.021 177.584 0.081 0.000 1.396 328 A CA -1.650 50.443 52.037 0.092 0.000 0.887 328 A CB 0.953 20.043 19.000 0.151 0.000 1.145 328 A HN 0.223 nan 8.150 nan 0.000 0.497 329 P HA 0.245 nan 4.420 nan 0.000 0.249 329 P C 0.185 177.489 177.300 0.007 0.000 1.229 329 P CA 0.902 64.029 63.100 0.045 0.000 0.788 329 P CB 0.417 32.166 31.700 0.082 0.000 1.072 330 A N 0.030 122.871 122.820 0.035 0.000 2.594 330 A HA 0.688 5.158 4.320 0.250 0.000 0.295 330 A C -1.424 176.192 177.584 0.054 0.000 1.071 330 A CA -0.652 51.358 52.037 -0.045 0.000 0.685 330 A CB 0.907 19.869 19.000 -0.063 0.000 1.285 330 A HN 0.064 nan 8.150 nan 0.000 0.405 331 F N -0.423 119.453 119.950 -0.123 0.000 2.599 331 F HA 0.872 5.552 4.527 0.256 0.000 0.311 331 F C -0.207 175.485 175.800 -0.179 0.000 1.076 331 F CA -0.889 57.027 58.000 -0.140 0.000 0.937 331 F CB 1.684 40.597 39.000 -0.144 0.000 1.282 331 F HN 0.459 nan 8.300 nan 0.000 0.460 332 S N 2.357 118.067 115.700 0.016 0.000 2.509 332 S HA 0.855 5.476 4.470 0.250 0.000 0.297 332 S C -0.941 173.668 174.600 0.016 0.000 1.118 332 S CA -0.537 57.612 58.200 -0.085 0.000 1.074 332 S CB 0.846 63.989 63.200 -0.094 0.000 1.038 332 S HN 0.653 nan 8.310 nan 0.000 0.498 333 L N 3.793 125.008 121.223 -0.015 0.000 2.333 333 L HA 0.690 5.180 4.340 0.250 0.000 0.263 333 L C -1.321 175.667 176.870 0.198 0.000 1.014 333 L CA -1.132 53.754 54.840 0.078 0.000 0.820 333 L CB 1.906 43.947 42.059 -0.031 0.000 1.352 333 L HN 0.785 nan 8.230 nan 0.000 0.421 334 Y N 0.075 120.467 120.300 0.152 0.000 2.492 334 Y HA 0.826 5.526 4.550 0.248 0.000 0.346 334 Y C -0.317 175.739 175.900 0.261 0.000 0.997 334 Y CA -1.572 56.635 58.100 0.178 0.000 1.025 334 Y CB 1.301 39.846 38.460 0.141 0.000 1.263 334 Y HN 0.599 nan 8.280 nan 0.000 0.454 335 A N 4.298 127.274 122.820 0.260 0.000 2.515 335 A HA 0.178 4.648 4.320 0.250 0.000 0.263 335 A C 0.771 178.262 177.584 -0.156 0.000 1.096 335 A CA -0.225 51.809 52.037 -0.005 0.000 0.769 335 A CB 0.026 19.077 19.000 0.085 0.000 1.040 335 A HN 1.001 nan 8.150 nan 0.000 0.505 336 K N 0.905 121.073 120.400 -0.386 0.000 2.057 336 K HA -0.045 4.425 4.320 0.250 0.000 0.206 336 K C 0.317 176.838 176.600 -0.131 0.000 1.050 336 K CA 1.180 57.304 56.287 -0.271 0.000 0.935 336 K CB 0.081 32.397 32.500 -0.306 0.000 0.715 336 K HN 0.772 nan 8.250 nan 0.000 0.439 337 E N 0.364 120.459 120.200 -0.175 0.000 2.429 337 E HA 0.148 4.648 4.350 0.250 0.000 0.276 337 E C -1.438 175.101 176.600 -0.102 0.000 0.953 337 E CA -0.738 55.596 56.400 -0.109 0.000 0.787 337 E CB 1.296 30.929 29.700 -0.111 0.000 1.307 337 E HN -0.039 nan 8.360 nan 0.000 0.458 338 D N 0.952 121.319 120.400 -0.055 0.000 2.533 338 D HA 0.230 5.020 4.640 0.250 0.000 0.236 338 D C -0.133 176.136 176.300 -0.053 0.000 1.137 338 D CA 1.099 55.079 54.000 -0.033 0.000 0.867 338 D CB 0.563 41.353 40.800 -0.017 0.000 1.170 338 D HN 0.162 nan 8.370 nan 0.000 0.474 339 T N 0.378 114.912 114.554 -0.032 0.000 2.718 339 T HA 0.405 4.906 4.350 0.250 0.000 0.306 339 T C -1.574 173.151 174.700 0.041 0.000 1.485 339 T CA -0.610 61.472 62.100 -0.031 0.000 0.997 339 T CB 1.069 69.861 68.868 -0.127 0.000 1.504 339 T HN -0.011 nan 8.240 nan 0.000 0.497 340 V N 2.810 122.761 119.914 0.061 0.000 2.409 340 V HA 0.551 4.821 4.120 0.250 0.000 0.291 340 V C -0.341 175.844 176.094 0.152 0.000 1.020 340 V CA -0.770 61.589 62.300 0.099 0.000 0.848 340 V CB 1.335 33.193 31.823 0.058 0.000 0.990 340 V HN 0.741 nan 8.190 nan 0.000 0.430 341 L N 5.105 126.452 121.223 0.207 0.000 2.360 341 L HA 0.650 5.141 4.340 0.250 0.000 0.276 341 L C 1.231 178.225 176.870 0.207 0.000 1.121 341 L CA 1.705 56.669 54.840 0.207 0.000 0.845 341 L CB 0.597 42.744 42.059 0.147 0.000 1.143 341 L HN 0.970 nan 8.230 nan 0.000 0.452 342 G N 3.073 111.962 108.800 0.148 0.000 2.189 342 G HA2 -0.212 3.898 3.960 0.250 0.000 0.267 342 G HA3 -0.212 3.898 3.960 0.250 0.000 0.267 342 G C 1.066 176.020 174.900 0.090 0.000 0.975 342 G CA 0.503 45.681 45.100 0.131 0.000 0.644 342 G HN 2.009 nan 8.290 nan 0.000 0.537 343 G N -1.021 107.823 108.800 0.073 0.000 2.143 343 G HA2 -0.212 3.899 3.960 0.250 0.000 0.248 343 G HA3 -0.212 3.899 3.960 0.250 0.000 0.248 343 G C 0.523 175.408 174.900 -0.024 0.000 0.991 343 G CA 1.454 46.569 45.100 0.025 0.000 0.689 343 G HN 1.007 nan 8.290 nan 0.000 0.522 344 E N -2.115 118.055 120.200 -0.050 0.000 2.550 344 E HA 0.221 4.721 4.350 0.250 0.000 0.206 344 E C -0.374 175.966 176.600 -0.433 0.000 0.845 344 E CA -0.075 56.155 56.400 -0.284 0.000 1.461 344 E CB 0.728 30.163 29.700 -0.441 0.000 1.452 344 E HN 0.477 nan 8.360 nan 0.000 0.780 345 Y N 2.268 122.580 120.300 0.021 0.000 2.345 345 Y HA 0.361 5.063 4.550 0.253 0.000 0.331 345 Y C -2.467 173.454 175.900 0.035 0.000 0.959 345 Y CA -2.988 55.126 58.100 0.023 0.000 1.204 345 Y CB 1.252 39.721 38.460 0.016 0.000 1.135 345 Y HN -0.086 nan 8.280 nan 0.000 0.477 346 P HA 0.361 nan 4.420 nan 0.000 0.297 346 P C -1.020 176.345 177.300 0.107 0.000 1.319 346 P CA -0.350 62.809 63.100 0.099 0.000 0.810 346 P CB 1.409 33.140 31.700 0.052 0.000 0.947 347 L N 2.429 123.716 121.223 0.106 0.000 2.346 347 L HA 0.475 4.965 4.340 0.250 0.000 0.276 347 L C 0.683 177.595 176.870 0.069 0.000 1.006 347 L CA -0.862 54.041 54.840 0.104 0.000 0.817 347 L CB 1.740 43.895 42.059 0.161 0.000 1.272 347 L HN 0.243 nan 8.230 nan 0.000 0.421 348 E N 1.831 122.068 120.200 0.060 0.000 2.349 348 E HA 0.148 4.648 4.350 0.250 0.000 0.265 348 E C -0.447 176.183 176.600 0.050 0.000 1.064 348 E CA -0.714 55.710 56.400 0.041 0.000 0.886 348 E CB 1.034 30.754 29.700 0.034 0.000 1.036 348 E HN 0.310 nan 8.360 nan 0.000 0.413 349 K N 1.060 121.479 120.400 0.031 0.000 2.472 349 K HA -0.040 4.430 4.320 0.250 0.000 0.280 349 K C 0.582 177.233 176.600 0.086 0.000 1.028 349 K CA 1.107 57.422 56.287 0.047 0.000 1.045 349 K CB -0.127 32.385 32.500 0.019 0.000 0.902 349 K HN 0.768 nan 8.250 nan 0.000 0.478 350 G N 3.272 112.180 108.800 0.181 0.000 2.176 350 G HA2 -0.193 3.917 3.960 0.250 0.000 0.232 350 G HA3 -0.193 3.917 3.960 0.250 0.000 0.232 350 G C -0.447 174.547 174.900 0.157 0.000 0.986 350 G CA 0.054 45.259 45.100 0.175 0.000 0.643 350 G HN 0.725 nan 8.290 nan 0.000 0.522 351 D N 1.651 122.143 120.400 0.153 0.000 2.424 351 D HA 0.446 5.236 4.640 0.250 0.000 0.244 351 D C 0.750 177.147 176.300 0.163 0.000 1.134 351 D CA 0.485 54.560 54.000 0.126 0.000 0.881 351 D CB 0.728 41.593 40.800 0.108 0.000 1.191 351 D HN 0.570 nan 8.370 nan 0.000 0.445 352 E N 1.023 121.278 120.200 0.093 0.000 2.222 352 E HA 0.604 5.104 4.350 0.250 0.000 0.272 352 E C -0.350 176.214 176.600 -0.060 0.000 0.982 352 E CA -0.734 55.703 56.400 0.062 0.000 0.842 352 E CB 1.634 31.352 29.700 0.030 0.000 1.144 352 E HN 0.248 nan 8.360 nan 0.000 0.397 353 L N 1.605 122.747 121.223 -0.135 0.000 2.333 353 L HA 0.567 5.057 4.340 0.250 0.000 0.263 353 L C -0.654 175.968 176.870 -0.413 0.000 1.014 353 L CA -1.000 53.660 54.840 -0.299 0.000 0.820 353 L CB 1.680 43.524 42.059 -0.358 0.000 1.352 353 L HN 0.361 nan 8.230 nan 0.000 0.421 354 M N 2.280 121.514 119.600 -0.611 0.000 2.151 354 M HA 0.311 4.942 4.480 0.250 0.000 0.290 354 M C -1.030 174.866 176.300 -0.674 0.000 0.965 354 M CA -0.506 54.344 55.300 -0.750 0.000 0.930 354 M CB 2.059 33.897 32.600 -1.270 0.000 1.560 354 M HN 0.149 nan 8.290 nan 0.000 0.438 355 V N 4.964 124.455 119.914 -0.705 0.000 2.356 355 V HA 0.105 4.375 4.120 0.250 0.000 0.258 355 V C 0.180 175.977 176.094 -0.496 0.000 1.065 355 V CA -0.480 61.407 62.300 -0.689 0.000 0.935 355 V CB 0.567 31.701 31.823 -1.148 0.000 1.061 355 V HN 0.597 nan 8.190 nan 0.000 0.484 356 L N 6.929 127.986 121.223 -0.277 0.000 2.448 356 L HA 0.313 4.803 4.340 0.250 0.000 0.278 356 L C 1.146 177.902 176.870 -0.191 0.000 1.201 356 L CA 0.708 55.470 54.840 -0.129 0.000 1.036 356 L CB -0.160 41.913 42.059 0.024 0.000 1.325 356 L HN 0.546 nan 8.230 nan 0.000 0.441 357 I N 4.773 125.194 120.570 -0.249 0.000 2.163 357 I HA -0.186 4.134 4.170 0.250 0.000 0.243 357 I C -0.519 175.313 176.117 -0.474 0.000 1.085 357 I CA 1.027 62.095 61.300 -0.386 0.000 1.347 357 I CB -1.340 36.459 38.000 -0.335 0.000 1.044 357 I HN 0.488 nan 8.210 nan 0.000 0.408 358 P HA -0.173 nan 4.420 nan 0.000 0.215 358 P C 1.617 178.790 177.300 -0.211 0.000 1.153 358 P CA 1.298 64.239 63.100 -0.264 0.000 0.853 358 P CB -0.063 31.488 31.700 -0.248 0.000 0.788 359 Q N -0.809 118.904 119.800 -0.145 0.000 2.046 359 Q HA -0.131 4.359 4.340 0.250 0.000 0.200 359 Q C 2.170 178.148 176.000 -0.037 0.000 0.975 359 Q CA 1.060 56.818 55.803 -0.075 0.000 0.836 359 Q CB -1.399 27.320 28.738 -0.030 0.000 0.896 359 Q HN 0.204 nan 8.270 nan 0.000 0.428 360 L N 0.699 121.879 121.223 -0.073 0.000 2.021 360 L HA -0.234 4.256 4.340 0.250 0.000 0.215 360 L C 1.871 178.862 176.870 0.203 0.000 1.074 360 L CA 2.025 56.873 54.840 0.014 0.000 0.760 360 L CB -0.828 41.188 42.059 -0.072 0.000 0.889 360 L HN 0.332 nan 8.230 nan 0.000 0.433 361 H N -1.325 117.786 119.070 0.069 0.000 2.561 361 H HA 0.028 4.735 4.556 0.253 0.000 0.278 361 H C 1.210 176.371 175.328 -0.279 0.000 1.014 361 H CA 0.317 56.345 56.048 -0.034 0.000 1.211 361 H CB 0.123 29.794 29.762 -0.151 0.000 1.365 361 H HN 0.350 nan 8.280 nan 0.000 0.594 362 R N 0.583 121.087 120.500 0.008 0.000 2.468 362 R HA 0.010 4.500 4.340 0.250 0.000 0.280 362 R C -0.254 176.119 176.300 0.123 0.000 0.963 362 R CA -0.210 55.876 56.100 -0.024 0.000 1.083 362 R CB 0.503 30.760 30.300 -0.073 0.000 1.200 362 R HN 0.119 nan 8.270 nan 0.000 0.541 363 D N 1.555 122.123 120.400 0.281 0.000 2.349 363 D HA -0.014 4.776 4.640 0.250 0.000 0.266 363 D C 0.466 176.917 176.300 0.251 0.000 1.293 363 D CA 0.429 54.573 54.000 0.240 0.000 0.926 363 D CB 0.878 41.808 40.800 0.217 0.000 1.090 363 D HN 0.003 nan 8.370 nan 0.000 0.502 364 K N 1.245 121.731 120.400 0.143 0.000 2.097 364 K HA -0.135 4.335 4.320 0.250 0.000 0.206 364 K C 1.969 178.609 176.600 0.068 0.000 1.049 364 K CA 1.570 57.924 56.287 0.111 0.000 0.933 364 K CB -0.037 32.503 32.500 0.067 0.000 0.717 364 K HN 0.536 nan 8.250 nan 0.000 0.442 365 T N -0.666 113.913 114.554 0.041 0.000 3.007 365 T HA -0.045 4.455 4.350 0.250 0.000 0.270 365 T C 1.672 176.343 174.700 -0.049 0.000 1.107 365 T CA 0.700 62.800 62.100 0.000 0.000 1.118 365 T CB -0.029 68.840 68.868 0.002 0.000 0.889 365 T HN -0.048 nan 8.240 nan 0.000 0.506 366 I N -1.265 119.260 120.570 -0.075 0.000 2.685 366 I HA 0.255 4.575 4.170 0.250 0.000 0.251 366 I C 1.985 177.916 176.117 -0.310 0.000 1.102 366 I CA 0.435 61.575 61.300 -0.268 0.000 1.442 366 I CB -1.003 36.731 38.000 -0.443 0.000 1.194 366 I HN 0.318 nan 8.210 nan 0.000 0.448 367 W N 1.320 122.590 121.300 -0.050 0.000 2.576 367 W HA 0.334 5.143 4.660 0.249 0.000 0.275 367 W C 1.288 177.755 176.519 -0.086 0.000 1.241 367 W CA 1.244 58.538 57.345 -0.086 0.000 1.328 367 W CB 0.123 29.537 29.460 -0.077 0.000 1.092 367 W HN 0.284 nan 8.180 nan 0.000 0.586 368 G N 0.095 108.986 108.800 0.150 0.000 2.353 368 G HA2 -0.215 3.895 3.960 0.250 0.000 0.615 368 G HA3 -0.215 3.895 3.960 0.250 0.000 0.615 368 G C -0.555 174.388 174.900 0.072 0.000 1.280 368 G CA -0.221 44.925 45.100 0.076 0.000 1.000 368 G HN -0.063 nan 8.290 nan 0.000 0.516 369 D N -0.136 120.289 120.400 0.041 0.000 2.289 369 D HA 0.173 4.963 4.640 0.250 0.000 0.207 369 D C 0.805 177.121 176.300 0.026 0.000 0.966 369 D CA 1.130 55.149 54.000 0.033 0.000 0.868 369 D CB 0.091 40.905 40.800 0.023 0.000 0.943 369 D HN 0.417 nan 8.370 nan 0.000 0.514 370 D N -0.208 120.204 120.400 0.020 0.000 3.110 370 D HA 0.020 4.810 4.640 0.250 0.000 0.254 370 D C 1.650 177.937 176.300 -0.021 0.000 1.283 370 D CA -0.065 53.938 54.000 0.005 0.000 0.944 370 D CB 0.758 41.561 40.800 0.005 0.000 1.066 370 D HN 0.017 nan 8.370 nan 0.000 0.496 371 V N -1.683 118.215 119.914 -0.027 0.000 2.548 371 V HA -0.135 4.135 4.120 0.250 0.000 0.249 371 V C 1.629 177.648 176.094 -0.124 0.000 1.055 371 V CA 1.124 63.370 62.300 -0.090 0.000 1.065 371 V CB -0.117 31.662 31.823 -0.073 0.000 0.681 371 V HN 0.160 nan 8.190 nan 0.000 0.462 372 E N 0.484 120.650 120.200 -0.056 0.000 2.481 372 E HA 0.097 4.597 4.350 0.250 0.000 0.195 372 E C 0.492 177.101 176.600 0.015 0.000 1.047 372 E CA 0.050 56.439 56.400 -0.018 0.000 0.867 372 E CB -0.018 29.704 29.700 0.037 0.000 0.858 372 E HN 0.713 nan 8.360 nan 0.000 0.513 373 E N 0.443 120.636 120.200 -0.012 0.000 2.331 373 E HA 0.086 4.586 4.350 0.250 0.000 0.272 373 E C -0.506 176.073 176.600 -0.034 0.000 1.036 373 E CA -0.428 55.981 56.400 0.016 0.000 0.864 373 E CB 0.700 30.407 29.700 0.011 0.000 1.035 373 E HN -0.041 nan 8.360 nan 0.000 0.408 374 F N 3.382 123.236 119.950 -0.160 0.000 2.406 374 F HA 0.175 4.851 4.527 0.249 0.000 0.358 374 F C 0.149 175.881 175.800 -0.114 0.000 1.161 374 F CA -0.361 57.483 58.000 -0.261 0.000 1.185 374 F CB 0.134 38.942 39.000 -0.320 0.000 1.421 374 F HN 0.118 nan 8.300 nan 0.000 0.576 375 R N 6.963 127.225 120.500 -0.397 0.000 2.402 375 R HA 0.227 4.717 4.340 0.250 0.000 0.290 375 R C -2.142 173.964 176.300 -0.323 0.000 1.321 375 R CA -1.551 54.403 56.100 -0.245 0.000 1.283 375 R CB 0.739 30.962 30.300 -0.129 0.000 1.111 375 R HN 0.341 nan 8.270 nan 0.000 0.578 376 P HA -0.176 nan 4.420 nan 0.000 0.217 376 P C 0.418 177.648 177.300 -0.117 0.000 1.148 376 P CA 1.163 64.040 63.100 -0.372 0.000 0.828 376 P CB 0.384 31.764 31.700 -0.534 0.000 0.783 377 E N -0.977 119.211 120.200 -0.020 0.000 2.472 377 E HA -0.106 4.394 4.350 0.250 0.000 0.200 377 E C 1.848 178.427 176.600 -0.036 0.000 1.046 377 E CA 0.435 56.861 56.400 0.043 0.000 0.871 377 E CB -0.485 29.268 29.700 0.088 0.000 0.806 377 E HN 0.244 nan 8.360 nan 0.000 0.533 378 R N -0.394 120.035 120.500 -0.118 0.000 2.105 378 R HA -0.122 4.368 4.340 0.250 0.000 0.239 378 R C 0.677 176.731 176.300 -0.410 0.000 1.135 378 R CA 1.093 57.023 56.100 -0.283 0.000 0.967 378 R CB -0.261 29.775 30.300 -0.439 0.000 0.861 378 R HN 0.194 nan 8.270 nan 0.000 0.442 379 F N 0.637 120.507 119.950 -0.133 0.000 2.777 379 F HA 0.121 4.797 4.527 0.249 0.000 0.291 379 F C 1.659 177.416 175.800 -0.071 0.000 1.187 379 F CA -0.256 57.666 58.000 -0.129 0.000 1.406 379 F CB 0.121 39.000 39.000 -0.201 0.000 0.982 379 F HN -0.038 nan 8.300 nan 0.000 0.509 380 E N 1.529 121.757 120.200 0.046 0.000 2.072 380 E HA -0.122 4.378 4.350 0.250 0.000 0.191 380 E C -0.241 176.385 176.600 0.042 0.000 0.985 380 E CA 1.212 57.645 56.400 0.055 0.000 0.801 380 E CB 0.009 29.731 29.700 0.036 0.000 0.750 380 E HN 0.406 nan 8.360 nan 0.000 0.452 381 N N -0.085 118.620 118.700 0.008 0.000 2.617 381 N HA 0.192 5.083 4.740 0.250 0.000 0.263 381 N C -2.394 173.113 175.510 -0.004 0.000 1.074 381 N CA -1.160 51.894 53.050 0.007 0.000 0.841 381 N CB 1.990 40.470 38.487 -0.011 0.000 1.221 381 N HN -0.037 nan 8.380 nan 0.000 0.529 382 P HA -0.123 nan 4.420 nan 0.000 0.223 382 P C 1.012 178.332 177.300 0.033 0.000 1.151 382 P CA 0.879 64.023 63.100 0.073 0.000 0.787 382 P CB 0.264 32.053 31.700 0.148 0.000 0.788 383 S N -0.564 115.147 115.700 0.018 0.000 2.474 383 S HA -0.019 4.601 4.470 0.250 0.000 0.235 383 S C 1.935 176.516 174.600 -0.031 0.000 0.997 383 S CA 0.921 59.122 58.200 0.002 0.000 0.949 383 S CB -1.018 62.186 63.200 0.006 0.000 0.766 383 S HN 0.144 nan 8.310 nan 0.000 0.517 384 A N 0.936 123.722 122.820 -0.056 0.000 2.178 384 A HA 0.426 4.897 4.320 0.250 0.000 0.211 384 A C 0.825 178.326 177.584 -0.137 0.000 1.157 384 A CA -0.161 51.823 52.037 -0.088 0.000 0.780 384 A CB -0.386 18.558 19.000 -0.093 0.000 0.828 384 A HN 0.543 nan 8.150 nan 0.000 0.476 385 I N 1.888 122.368 120.570 -0.150 0.000 2.416 385 I HA 0.184 4.504 4.170 0.250 0.000 0.288 385 I C -2.118 173.901 176.117 -0.163 0.000 1.051 385 I CA -1.899 59.265 61.300 -0.227 0.000 1.375 385 I CB 0.826 38.696 38.000 -0.216 0.000 1.407 385 I HN 0.062 nan 8.210 nan 0.000 0.516 386 P HA -0.013 nan 4.420 nan 0.000 0.268 386 P C -0.653 176.584 177.300 -0.105 0.000 1.208 386 P CA -0.301 62.714 63.100 -0.141 0.000 0.777 386 P CB 0.426 32.032 31.700 -0.156 0.000 0.875 387 Q N 1.172 120.896 119.800 -0.127 0.000 2.352 387 Q HA 0.042 4.532 4.340 0.250 0.000 0.260 387 Q C -0.128 175.751 176.000 -0.202 0.000 0.976 387 Q CA -0.050 55.613 55.803 -0.233 0.000 0.881 387 Q CB -0.087 28.408 28.738 -0.405 0.000 1.235 387 Q HN 0.568 nan 8.270 nan 0.000 0.419 388 H N 0.334 119.465 119.070 0.101 0.000 3.022 388 H HA -0.255 4.452 4.556 0.251 0.000 0.258 388 H C 0.310 175.725 175.328 0.145 0.000 1.212 388 H CA 0.262 56.382 56.048 0.120 0.000 1.126 388 H CB -1.512 28.299 29.762 0.082 0.000 1.267 388 H HN 0.643 nan 8.280 nan 0.000 0.345 389 A N 0.169 123.133 122.820 0.240 0.000 1.956 389 A HA 0.237 4.707 4.320 0.250 0.000 0.212 389 A C 0.494 178.443 177.584 0.609 0.000 1.188 389 A CA 0.701 52.890 52.037 0.254 0.000 0.675 389 A CB 0.400 19.364 19.000 -0.061 0.000 0.845 389 A HN 0.238 nan 8.150 nan 0.000 0.455 390 F N 1.237 121.436 119.950 0.414 0.000 2.366 390 F HA 0.511 5.188 4.527 0.250 0.000 0.366 390 F C -0.257 175.821 175.800 0.462 0.000 1.096 390 F CA -1.107 57.211 58.000 0.530 0.000 1.060 390 F CB 1.078 40.383 39.000 0.507 0.000 1.282 390 F HN -0.087 nan 8.300 nan 0.000 0.450 391 K N 7.652 128.224 120.400 0.286 0.000 3.253 391 K HA 0.222 4.692 4.320 0.250 0.000 0.174 391 K C -2.304 174.275 176.600 -0.036 0.000 1.071 391 K CA -1.203 55.148 56.287 0.107 0.000 0.836 391 K CB 1.039 33.695 32.500 0.259 0.000 0.922 391 K HN 0.312 nan 8.250 nan 0.000 0.565 392 P HA -0.007 nan 4.420 nan 0.000 0.235 392 P C 0.176 177.127 177.300 -0.582 0.000 1.177 392 P CA 0.548 63.373 63.100 -0.458 0.000 0.785 392 P CB 0.101 31.349 31.700 -0.752 0.000 0.885 393 F N 0.141 120.025 119.950 -0.110 0.000 2.850 393 F HA 0.499 5.177 4.527 0.253 0.000 0.306 393 F C 1.657 177.336 175.800 -0.201 0.000 1.162 393 F CA 0.099 58.037 58.000 -0.104 0.000 1.327 393 F CB -0.129 38.831 39.000 -0.068 0.000 0.953 393 F HN 0.018 nan 8.300 nan 0.000 0.507 394 G N 1.643 110.307 108.800 -0.226 0.000 2.598 394 G HA2 -0.296 3.814 3.960 0.250 0.000 0.244 394 G HA3 -0.296 3.814 3.960 0.250 0.000 0.244 394 G C -0.855 173.764 174.900 -0.468 0.000 1.302 394 G CA -0.180 44.492 45.100 -0.714 0.000 0.903 394 G HN 0.565 nan 8.290 nan 0.000 0.575 395 N N -0.391 118.004 118.700 -0.509 0.000 2.264 395 N HA 0.672 5.562 4.740 0.250 0.000 0.288 395 N C 0.681 176.109 175.510 -0.137 0.000 1.094 395 N CA 1.569 54.484 53.050 -0.226 0.000 0.817 395 N CB 1.475 39.842 38.487 -0.201 0.000 1.604 395 N HN 2.441 nan 8.380 nan 0.000 0.473 396 G N 2.090 110.876 108.800 -0.023 0.000 2.556 396 G HA2 -0.394 3.716 3.960 0.250 0.000 0.283 396 G HA3 -0.394 3.716 3.960 0.250 0.000 0.283 396 G C 0.672 175.580 174.900 0.013 0.000 1.177 396 G CA 0.797 45.899 45.100 0.003 0.000 0.978 396 G HN 0.848 nan 8.290 nan 0.000 0.554 397 Q N -0.271 119.531 119.800 0.004 0.000 2.230 397 Q HA 0.101 4.591 4.340 0.250 0.000 0.202 397 Q C 1.963 178.026 176.000 0.105 0.000 0.963 397 Q CA 1.312 57.161 55.803 0.077 0.000 0.866 397 Q CB 0.038 28.831 28.738 0.091 0.000 0.931 397 Q HN 0.461 nan 8.270 nan 0.000 0.452 398 R N 0.939 121.387 120.500 -0.086 0.000 2.356 398 R HA 0.375 4.865 4.340 0.250 0.000 0.234 398 R C 0.123 176.324 176.300 -0.164 0.000 0.929 398 R CA 0.395 56.403 56.100 -0.152 0.000 1.084 398 R CB -0.105 29.983 30.300 -0.353 0.000 1.105 398 R HN 0.305 nan 8.270 nan 0.000 0.515 399 A N 0.668 123.431 122.820 -0.095 0.000 2.425 399 A HA 0.052 4.522 4.320 0.250 0.000 0.242 399 A C 0.429 177.977 177.584 -0.060 0.000 1.077 399 A CA -0.435 51.536 52.037 -0.111 0.000 0.781 399 A CB 0.324 19.300 19.000 -0.040 0.000 1.020 399 A HN 0.485 nan 8.150 nan 0.000 0.494 400 C N 2.686 121.955 119.300 -0.052 0.000 2.298 400 C HA -0.041 4.569 4.460 0.250 0.000 0.395 400 C C 1.723 176.669 174.990 -0.075 0.000 1.526 400 C CA 0.509 59.513 59.018 -0.024 0.000 1.458 400 C CB -1.944 25.884 27.740 0.145 0.000 2.506 400 C HN 0.773 nan 8.230 nan 0.000 0.604 401 I N 4.363 124.853 120.570 -0.134 0.000 2.761 401 I HA 0.089 4.409 4.170 0.250 0.000 0.261 401 I C 1.955 177.760 176.117 -0.521 0.000 1.198 401 I CA 1.527 62.675 61.300 -0.253 0.000 1.482 401 I CB -0.052 37.805 38.000 -0.239 0.000 1.100 401 I HN 0.920 nan 8.210 nan 0.000 0.445 402 G N -0.264 108.281 108.800 -0.426 0.000 3.502 402 G HA2 -0.020 4.090 3.960 0.250 0.000 0.267 402 G HA3 -0.020 4.090 3.960 0.250 0.000 0.267 402 G C 1.131 176.005 174.900 -0.043 0.000 1.090 402 G CA -0.275 44.612 45.100 -0.356 0.000 0.795 402 G HN 0.325 nan 8.290 nan 0.000 0.535 403 Q N -0.042 119.645 119.800 -0.189 0.000 2.077 403 Q HA -0.237 4.253 4.340 0.250 0.000 0.206 403 Q C 2.279 178.132 176.000 -0.245 0.000 0.989 403 Q CA 1.777 57.285 55.803 -0.492 0.000 0.853 403 Q CB 0.039 28.291 28.738 -0.812 0.000 0.907 403 Q HN 0.434 nan 8.270 nan 0.000 0.418 404 Q N -0.447 119.321 119.800 -0.052 0.000 2.378 404 Q HA -0.065 4.426 4.340 0.250 0.000 0.205 404 Q C 1.441 177.581 176.000 0.233 0.000 0.954 404 Q CA 0.845 56.695 55.803 0.079 0.000 0.901 404 Q CB -0.317 28.485 28.738 0.107 0.000 0.981 404 Q HN 0.473 nan 8.270 nan 0.000 0.483 405 F N -0.121 119.927 119.950 0.164 0.000 2.098 405 F HA -0.008 4.669 4.527 0.250 0.000 0.294 405 F C 1.919 177.840 175.800 0.202 0.000 1.107 405 F CA 1.361 59.504 58.000 0.237 0.000 1.234 405 F CB -0.460 38.722 39.000 0.303 0.000 1.002 405 F HN 0.132 nan 8.300 nan 0.000 0.472 406 A N 0.711 123.745 122.820 0.356 0.000 1.865 406 A HA -0.186 4.284 4.320 0.250 0.000 0.217 406 A C 2.213 179.904 177.584 0.179 0.000 1.191 406 A CA 2.064 54.265 52.037 0.274 0.000 0.623 406 A CB -1.312 17.889 19.000 0.334 0.000 0.826 406 A HN 0.480 nan 8.150 nan 0.000 0.444 407 L N -1.788 119.528 121.223 0.155 0.000 2.083 407 L HA -0.197 4.293 4.340 0.250 0.000 0.209 407 L C 2.620 179.556 176.870 0.111 0.000 1.083 407 L CA 1.778 56.701 54.840 0.137 0.000 0.752 407 L CB -0.626 41.497 42.059 0.107 0.000 0.899 407 L HN 0.631 nan 8.230 nan 0.000 0.433 408 H N -0.090 118.993 119.070 0.022 0.000 2.321 408 H HA -0.202 4.504 4.556 0.250 0.000 0.300 408 H C 2.239 177.545 175.328 -0.038 0.000 1.087 408 H CA 2.087 58.133 56.048 -0.003 0.000 1.319 408 H CB 0.165 29.940 29.762 0.022 0.000 1.379 408 H HN 0.301 nan 8.280 nan 0.000 0.501 409 E N -0.093 120.070 120.200 -0.061 0.000 2.021 409 E HA -0.249 4.252 4.350 0.250 0.000 0.200 409 E C 2.347 178.911 176.600 -0.060 0.000 1.015 409 E CA 1.214 57.541 56.400 -0.121 0.000 0.824 409 E CB -0.349 29.272 29.700 -0.132 0.000 0.762 409 E HN 0.556 nan 8.360 nan 0.000 0.454 410 A N 0.230 123.062 122.820 0.019 0.000 1.917 410 A HA -0.223 4.247 4.320 0.250 0.000 0.219 410 A C 2.413 180.016 177.584 0.032 0.000 1.182 410 A CA 2.367 54.440 52.037 0.060 0.000 0.633 410 A CB -1.138 17.933 19.000 0.118 0.000 0.819 410 A HN 0.419 nan 8.150 nan 0.000 0.448 411 T N 0.111 114.662 114.554 -0.005 0.000 2.674 411 T HA -0.168 4.332 4.350 0.250 0.000 0.265 411 T C 1.878 176.543 174.700 -0.057 0.000 1.039 411 T CA 1.566 63.652 62.100 -0.023 0.000 1.150 411 T CB -0.515 68.325 68.868 -0.046 0.000 0.864 411 T HN 0.441 nan 8.240 nan 0.000 0.427 412 L N 1.384 122.510 121.223 -0.161 0.000 1.990 412 L HA -0.125 4.366 4.340 0.250 0.000 0.213 412 L C 2.373 179.220 176.870 -0.038 0.000 1.072 412 L CA 1.762 56.517 54.840 -0.142 0.000 0.755 412 L CB -0.706 41.200 42.059 -0.256 0.000 0.889 412 L HN 0.092 nan 8.230 nan 0.000 0.432 413 V N -0.686 119.215 119.914 -0.022 0.000 2.283 413 V HA -0.235 4.035 4.120 0.250 0.000 0.243 413 V C 2.477 178.623 176.094 0.087 0.000 1.039 413 V CA 1.638 63.951 62.300 0.021 0.000 1.016 413 V CB -0.784 31.049 31.823 0.017 0.000 0.650 413 V HN 0.491 nan 8.190 nan 0.000 0.449 414 L N 1.485 122.767 121.223 0.098 0.000 2.081 414 L HA -0.098 4.393 4.340 0.250 0.000 0.212 414 L C 2.351 179.320 176.870 0.164 0.000 1.080 414 L CA 2.344 57.269 54.840 0.142 0.000 0.754 414 L CB -1.375 40.762 42.059 0.129 0.000 0.893 414 L HN 0.316 nan 8.230 nan 0.000 0.433 415 G N -0.826 108.046 108.800 0.121 0.000 2.491 415 G HA2 -0.339 3.771 3.960 0.250 0.000 0.218 415 G HA3 -0.339 3.771 3.960 0.250 0.000 0.218 415 G C 1.551 176.545 174.900 0.157 0.000 1.180 415 G CA 1.256 46.428 45.100 0.120 0.000 0.774 415 G HN 0.426 nan 8.290 nan 0.000 0.562 416 M N -0.362 119.338 119.600 0.167 0.000 2.254 416 M HA 0.118 4.748 4.480 0.250 0.000 0.265 416 M C 2.734 179.265 176.300 0.385 0.000 1.066 416 M CA 0.987 56.434 55.300 0.245 0.000 1.123 416 M CB -0.258 32.453 32.600 0.185 0.000 1.388 416 M HN 0.227 nan 8.290 nan 0.000 0.425 417 M N 0.196 120.041 119.600 0.408 0.000 2.086 417 M HA -0.193 4.437 4.480 0.250 0.000 0.261 417 M C 2.018 178.758 176.300 0.734 0.000 1.067 417 M CA 1.675 57.393 55.300 0.696 0.000 1.116 417 M CB -0.459 32.517 32.600 0.626 0.000 1.348 417 M HN 0.235 nan 8.290 nan 0.000 0.407 418 L N -0.308 121.208 121.223 0.488 0.000 2.201 418 L HA -0.170 4.320 4.340 0.250 0.000 0.212 418 L C 2.496 179.498 176.870 0.221 0.000 1.105 418 L CA 0.964 56.038 54.840 0.390 0.000 0.775 418 L CB -0.652 41.577 42.059 0.282 0.000 0.913 418 L HN 0.305 nan 8.230 nan 0.000 0.440 419 K N -0.452 120.032 120.400 0.140 0.000 2.001 419 K HA -0.163 4.307 4.320 0.250 0.000 0.208 419 K C 2.064 178.533 176.600 -0.219 0.000 1.048 419 K CA 1.285 57.525 56.287 -0.078 0.000 0.932 419 K CB -0.019 32.371 32.500 -0.184 0.000 0.715 419 K HN 0.368 nan 8.250 nan 0.000 0.437 420 H N -1.591 117.431 119.070 -0.079 0.000 2.544 420 H HA 0.110 4.816 4.556 0.250 0.000 0.269 420 H C -0.243 174.575 175.328 -0.851 0.000 0.970 420 H CA 0.509 56.260 56.048 -0.495 0.000 1.219 420 H CB 0.370 29.716 29.762 -0.694 0.000 1.421 420 H HN 0.023 nan 8.280 nan 0.000 0.555 421 F N 0.412 120.389 119.950 0.044 0.000 2.599 421 F HA 0.282 4.959 4.527 0.251 0.000 0.311 421 F C -0.120 175.503 175.800 -0.294 0.000 1.076 421 F CA -1.185 56.677 58.000 -0.230 0.000 0.937 421 F CB 1.774 40.442 39.000 -0.553 0.000 1.282 421 F HN -0.223 nan 8.300 nan 0.000 0.460 422 D N 1.627 121.946 120.400 -0.135 0.000 2.168 422 D HA 0.356 5.146 4.640 0.250 0.000 0.246 422 D C -1.083 175.060 176.300 -0.262 0.000 1.050 422 D CA -0.037 53.909 54.000 -0.090 0.000 0.857 422 D CB 1.813 42.603 40.800 -0.015 0.000 1.169 422 D HN 0.156 nan 8.370 nan 0.000 0.453 423 F N 0.958 120.960 119.950 0.087 0.000 2.443 423 F HA 0.223 4.901 4.527 0.251 0.000 0.335 423 F C 0.871 176.687 175.800 0.027 0.000 1.104 423 F CA -0.769 57.249 58.000 0.030 0.000 1.013 423 F CB 1.679 40.697 39.000 0.030 0.000 1.136 423 F HN 0.161 nan 8.300 nan 0.000 0.470 424 E N 2.176 122.477 120.200 0.169 0.000 2.165 424 E HA 0.118 4.618 4.350 0.250 0.000 0.266 424 E C -1.172 175.535 176.600 0.177 0.000 0.889 424 E CA -0.685 55.793 56.400 0.131 0.000 0.756 424 E CB 1.173 30.916 29.700 0.071 0.000 1.131 424 E HN 0.532 nan 8.360 nan 0.000 0.411 425 D N 3.623 124.119 120.400 0.159 0.000 2.767 425 D HA -0.026 4.764 4.640 0.250 0.000 0.231 425 D C 1.035 177.400 176.300 0.109 0.000 1.105 425 D CA 0.053 54.148 54.000 0.158 0.000 1.024 425 D CB -0.432 40.441 40.800 0.122 0.000 1.123 425 D HN 0.665 nan 8.370 nan 0.000 0.470 426 H N -1.284 117.797 119.070 0.018 0.000 2.518 426 H HA -0.116 4.591 4.556 0.251 0.000 0.292 426 H C 1.341 176.665 175.328 -0.007 0.000 1.068 426 H CA 1.655 57.699 56.048 -0.007 0.000 1.275 426 H CB -0.042 29.697 29.762 -0.038 0.000 1.375 426 H HN 0.184 nan 8.280 nan 0.000 0.563 427 T N -3.351 110.924 114.554 -0.464 0.000 3.085 427 T HA 0.055 4.555 4.350 0.250 0.000 0.264 427 T C 0.544 175.186 174.700 -0.098 0.000 1.019 427 T CA -0.032 61.877 62.100 -0.319 0.000 0.910 427 T CB -0.390 68.237 68.868 -0.401 0.000 1.059 427 T HN 0.465 nan 8.240 nan 0.000 0.542 428 N N 1.392 120.074 118.700 -0.029 0.000 2.688 428 N HA -0.236 4.654 4.740 0.250 0.000 0.258 428 N C -0.533 175.007 175.510 0.050 0.000 1.016 428 N CA 0.211 53.273 53.050 0.019 0.000 0.747 428 N CB -2.296 36.187 38.487 -0.007 0.000 0.895 428 N HN 0.807 nan 8.380 nan 0.000 0.543 429 Y N 0.773 121.079 120.300 0.009 0.000 2.717 429 Y HA 0.110 4.810 4.550 0.250 0.000 0.330 429 Y C 0.726 176.658 175.900 0.052 0.000 1.217 429 Y CA 0.184 58.310 58.100 0.044 0.000 1.506 429 Y CB 0.453 39.021 38.460 0.180 0.000 1.268 429 Y HN 0.316 nan 8.280 nan 0.000 0.561 430 E N 6.653 126.427 120.200 -0.709 0.000 2.174 430 E HA 0.200 4.700 4.350 0.250 0.000 0.282 430 E C -1.183 174.731 176.600 -1.143 0.000 0.992 430 E CA -1.113 54.905 56.400 -0.637 0.000 0.803 430 E CB 0.782 30.273 29.700 -0.347 0.000 1.090 430 E HN 0.741 nan 8.360 nan 0.000 0.396 431 L N 4.668 125.441 121.223 -0.750 0.000 2.559 431 L HA 0.032 4.522 4.340 0.250 0.000 0.274 431 L C -0.678 175.894 176.870 -0.496 0.000 1.205 431 L CA 1.104 55.510 54.840 -0.723 0.000 0.907 431 L CB 0.469 42.172 42.059 -0.594 0.000 1.153 431 L HN 0.522 nan 8.230 nan 0.000 0.490 432 D N 4.797 124.986 120.400 -0.353 0.000 2.336 432 D HA 0.304 5.094 4.640 0.250 0.000 0.248 432 D C -0.815 175.358 176.300 -0.212 0.000 1.326 432 D CA -0.224 53.642 54.000 -0.224 0.000 0.973 432 D CB 0.370 41.089 40.800 -0.134 0.000 1.255 432 D HN 0.417 nan 8.370 nan 0.000 0.558 433 I N 2.883 123.285 120.570 -0.280 0.000 2.396 433 I HA 0.207 4.527 4.170 0.250 0.000 0.289 433 I C 0.720 176.734 176.117 -0.172 0.000 1.056 433 I CA -0.453 60.677 61.300 -0.282 0.000 1.365 433 I CB 0.907 38.667 38.000 -0.401 0.000 1.407 433 I HN 0.162 nan 8.210 nan 0.000 0.509 434 K N 6.435 126.753 120.400 -0.137 0.000 2.143 434 K HA 0.324 4.794 4.320 0.250 0.000 0.272 434 K C -0.604 175.962 176.600 -0.057 0.000 1.001 434 K CA -0.454 55.782 56.287 -0.084 0.000 0.915 434 K CB 0.853 33.310 32.500 -0.072 0.000 1.047 434 K HN 0.518 nan 8.250 nan 0.000 0.458 435 E N 2.778 122.955 120.200 -0.038 0.000 2.145 435 E HA 0.111 4.611 4.350 0.250 0.000 0.262 435 E C -0.937 175.655 176.600 -0.014 0.000 0.883 435 E CA -0.528 55.862 56.400 -0.016 0.000 0.748 435 E CB 1.528 31.221 29.700 -0.011 0.000 1.140 435 E HN 0.647 nan 8.360 nan 0.000 0.417 436 T N 1.157 115.706 114.554 -0.008 0.000 3.350 436 T HA 0.309 4.809 4.350 0.250 0.000 0.246 436 T C 1.060 175.756 174.700 -0.006 0.000 1.284 436 T CA -0.413 61.681 62.100 -0.008 0.000 1.329 436 T CB -0.438 68.424 68.868 -0.010 0.000 1.033 436 T HN 0.586 nan 8.240 nan 0.000 0.632 437 L N -0.783 120.439 121.223 -0.003 0.000 3.447 437 L HA -0.286 4.204 4.340 0.250 0.000 0.337 437 L C 1.384 178.261 176.870 0.012 0.000 4.145 437 L CA 2.128 56.967 54.840 -0.002 0.000 1.229 437 L CB -2.699 39.344 42.059 -0.025 0.000 3.307 437 L HN 0.737 nan 8.230 nan 0.000 0.751 438 T N 0.705 115.263 114.554 0.006 0.000 2.813 438 T HA 0.556 5.056 4.350 0.250 0.000 0.297 438 T C -0.104 174.629 174.700 0.056 0.000 1.036 438 T CA -0.635 61.484 62.100 0.031 0.000 1.044 438 T CB 1.248 70.121 68.868 0.008 0.000 0.993 438 T HN 0.243 nan 8.240 nan 0.000 0.535 439 L N 0.786 122.078 121.223 0.114 0.000 2.334 439 L HA 0.785 5.275 4.340 0.250 0.000 0.273 439 L C -0.053 176.954 176.870 0.229 0.000 1.013 439 L CA -1.041 53.902 54.840 0.173 0.000 0.816 439 L CB 1.894 44.104 42.059 0.251 0.000 1.278 439 L HN 0.795 nan 8.230 nan 0.000 0.431 440 K N 2.734 123.168 120.400 0.057 0.000 2.589 440 K HA 0.420 4.890 4.320 0.250 0.000 0.265 440 K C -2.895 173.417 176.600 -0.480 0.000 0.935 440 K CA -1.225 54.912 56.287 -0.249 0.000 0.850 440 K CB 2.674 35.096 32.500 -0.129 0.000 1.372 440 K HN 0.103 nan 8.250 nan 0.000 0.420 441 P HA 0.069 nan 4.420 nan 0.000 0.271 441 P C -1.389 175.756 177.300 -0.258 0.000 1.216 441 P CA -0.107 62.646 63.100 -0.578 0.000 0.776 441 P CB 0.798 32.067 31.700 -0.718 0.000 0.881 442 E N 1.559 121.688 120.200 -0.117 0.000 2.183 442 E HA 0.432 4.932 4.350 0.250 0.000 0.271 442 E C 0.723 177.355 176.600 0.053 0.000 0.919 442 E CA -0.580 55.794 56.400 -0.044 0.000 0.781 442 E CB 0.451 30.128 29.700 -0.039 0.000 1.140 442 E HN 0.678 nan 8.360 nan 0.000 0.402 443 G N 3.824 112.629 108.800 0.010 0.000 2.175 443 G HA2 -0.317 3.793 3.960 0.250 0.000 0.265 443 G HA3 -0.317 3.793 3.960 0.250 0.000 0.265 443 G C -0.074 174.786 174.900 -0.067 0.000 0.979 443 G CA 0.379 45.505 45.100 0.042 0.000 0.663 443 G HN 0.514 nan 8.290 nan 0.000 0.533 444 F N 2.406 121.993 119.950 -0.606 0.000 2.519 444 F HA 0.482 5.160 4.527 0.251 0.000 0.375 444 F C 0.607 176.118 175.800 -0.482 0.000 1.084 444 F CA -0.827 56.488 58.000 -1.142 0.000 1.147 444 F CB 0.363 38.687 39.000 -1.127 0.000 1.088 444 F HN 0.553 nan 8.300 nan 0.000 0.555 445 V N 6.120 125.738 119.914 -0.494 0.000 2.769 445 V HA 0.913 5.183 4.120 0.250 0.000 0.312 445 V C -0.689 175.208 176.094 -0.328 0.000 1.061 445 V CA -0.545 61.544 62.300 -0.352 0.000 0.931 445 V CB 1.088 32.903 31.823 -0.015 0.000 1.010 445 V HN 0.843 nan 8.190 nan 0.000 0.433 446 V N 0.458 120.213 119.914 -0.266 0.000 3.130 446 V HA 0.722 4.992 4.120 0.250 0.000 0.310 446 V C -0.691 175.333 176.094 -0.117 0.000 1.158 446 V CA -1.062 61.210 62.300 -0.048 0.000 1.029 446 V CB 2.083 33.827 31.823 -0.132 0.000 1.057 446 V HN 0.994 nan 8.190 nan 0.000 0.436 447 K N 1.307 121.635 120.400 -0.120 0.000 2.182 447 K HA 0.849 5.319 4.320 0.250 0.000 0.262 447 K C -0.593 175.882 176.600 -0.208 0.000 0.957 447 K CA -0.312 55.812 56.287 -0.272 0.000 0.842 447 K CB 2.038 34.331 32.500 -0.344 0.000 1.099 447 K HN 1.144 nan 8.250 nan 0.000 0.438 448 A N 3.186 125.802 122.820 -0.340 0.000 2.319 448 A HA 0.344 4.814 4.320 0.250 0.000 0.310 448 A C -0.942 176.519 177.584 -0.205 0.000 1.152 448 A CA -0.887 50.879 52.037 -0.452 0.000 0.783 448 A CB 0.451 18.928 19.000 -0.871 0.000 1.184 448 A HN 0.774 nan 8.150 nan 0.000 0.474 449 K N 1.590 121.924 120.400 -0.110 0.000 2.185 449 K HA 0.587 5.057 4.320 0.250 0.000 0.269 449 K C 0.015 176.672 176.600 0.095 0.000 0.987 449 K CA -0.238 56.051 56.287 0.002 0.000 0.865 449 K CB 1.586 34.071 32.500 -0.025 0.000 1.090 449 K HN 0.420 nan 8.250 nan 0.000 0.450 450 S N 2.307 118.090 115.700 0.139 0.000 2.562 450 S HA 0.053 4.673 4.470 0.250 0.000 0.281 450 S C 0.490 175.041 174.600 -0.083 0.000 1.333 450 S CA -0.396 57.816 58.200 0.020 0.000 1.052 450 S CB 0.541 63.762 63.200 0.036 0.000 0.884 450 S HN 0.771 nan 8.310 nan 0.000 0.506 451 K N 1.993 122.281 120.400 -0.186 0.000 2.459 451 K HA 0.093 4.563 4.320 0.250 0.000 0.193 451 K C 0.048 176.591 176.600 -0.095 0.000 1.030 451 K CA 0.026 56.237 56.287 -0.127 0.000 1.026 451 K CB -0.001 32.407 32.500 -0.154 0.000 0.809 451 K HN 0.592 nan 8.250 nan 0.000 0.504 452 K N 0.484 120.826 120.400 -0.096 0.000 3.129 452 K HA -0.184 4.286 4.320 0.250 0.000 0.273 452 K C -0.488 176.093 176.600 -0.032 0.000 1.123 452 K CA 0.758 57.014 56.287 -0.052 0.000 0.800 452 K CB -2.194 30.286 32.500 -0.033 0.000 1.238 452 K HN 0.293 nan 8.250 nan 0.000 0.492 453 I N 3.020 123.578 120.570 -0.020 0.000 2.352 453 I HA 0.128 4.448 4.170 0.250 0.000 0.290 453 I C -1.262 174.915 176.117 0.101 0.000 1.036 453 I CA -1.916 59.386 61.300 0.003 0.000 1.336 453 I CB 0.740 38.669 38.000 -0.118 0.000 1.407 453 I HN -0.104 nan 8.210 nan 0.000 0.497 454 P HA 0.140 nan 4.420 nan 0.000 0.272 454 P C -0.993 176.353 177.300 0.078 0.000 1.230 454 P CA -0.391 62.734 63.100 0.042 0.000 0.788 454 P CB 1.359 33.069 31.700 0.018 0.000 0.949 455 L N 1.279 122.510 121.223 0.013 0.000 2.362 455 L HA 0.593 5.083 4.340 0.250 0.000 0.275 455 L C 0.824 177.690 176.870 -0.008 0.000 0.998 455 L CA -0.080 54.753 54.840 -0.011 0.000 0.820 455 L CB 1.489 43.464 42.059 -0.139 0.000 1.270 455 L HN 0.607 nan 8.230 nan 0.000 0.415 456 G N 2.219 111.026 108.800 0.011 0.000 2.722 456 G HA2 0.500 4.610 3.960 0.250 0.000 0.201 456 G HA3 0.500 4.610 3.960 0.250 0.000 0.201 456 G C 0.408 175.311 174.900 0.006 0.000 1.926 456 G CA 0.159 45.267 45.100 0.012 0.000 0.872 456 G HN 1.293 nan 8.290 nan 0.000 0.581 457 G N -1.083 107.727 108.800 0.017 0.000 2.880 457 G HA2 -0.078 4.032 3.960 0.250 0.000 0.617 457 G HA3 -0.078 4.032 3.960 0.250 0.000 0.617 457 G C -0.324 174.584 174.900 0.014 0.000 1.493 457 G CA 0.060 45.169 45.100 0.016 0.000 0.916 457 G HN 0.723 nan 8.290 nan 0.000 0.553 458 I N 0.000 120.581 120.570 0.018 0.000 2.984 458 I HA 0.000 4.320 4.170 0.250 0.000 0.288 458 I CA 0.000 61.315 61.300 0.026 0.000 1.566 458 I CB 0.000 38.011 38.000 0.019 0.000 1.214 458 I HN 0.000 nan 8.210 nan 0.000 0.494