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 3q5e_1_A DATA FIRST_RESID 30 DATA SEQUENCE KKAGPVQVLI VKDDHSFELD ETALNRILLS EAVRDKEVVA VSVAGAFRKG DATA SEQUENCE KSFLMDFMLR YMYNQESVDW VGDYNEPLTG FSWRGGSERE TTGIQIWSEI DATA SEQUENCE FLINKPDGKK VAVLLMDTQG TFDSQSTLRD SATVFALSTM ISSIQVYNLS DATA SEQUENCE QNVQEDDLQH LQLFTEYGRL AMEETFLKPF QSLIFLVRDW SFPYEFSYGA DATA SEQUENCE DGGAKFLEKR LKVSGNQHEE LQNVRKHIHS CFTNISCFLL PHPGLKVATN DATA SEQUENCE PNFDGKLKEI DDEFIKNLKI LIPWLLSPES LDIKEINGNK ITCRGLVEYF DATA SEQUENCE KAYIKIYQGE ELPHPKSMLQ ATAEANNLAA VATAKDTYNK KMEEICGGDK DATA SEQUENCE PFLAPNDLQT KHLQLKEESV KLFRGVKKMG GEEFSRRYLQ QLESEIDELY DATA SEQUENCE IQYIKHNDSK N 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 30 K HA 0.000 nan 4.320 nan 0.000 0.191 30 K C 0.000 176.542 176.600 -0.096 0.000 0.988 30 K CA 0.000 56.245 56.287 -0.070 0.000 0.838 30 K CB 0.000 32.475 32.500 -0.041 0.000 1.064 31 K N 1.671 122.030 120.400 -0.068 0.000 2.168 31 K HA 0.624 4.976 4.320 0.054 0.000 0.258 31 K C -0.175 176.253 176.600 -0.287 0.000 1.010 31 K CA -0.324 55.918 56.287 -0.075 0.000 0.929 31 K CB 0.968 33.565 32.500 0.162 0.000 0.998 31 K HN 0.411 nan 8.250 nan 0.000 0.479 32 A N 1.032 123.483 122.820 -0.614 0.000 2.483 32 A HA 0.487 4.839 4.320 0.054 0.000 0.238 32 A C 0.399 177.412 177.584 -0.952 0.000 1.070 32 A CA 0.545 52.021 52.037 -0.934 0.000 0.770 32 A CB -0.091 18.254 19.000 -1.091 0.000 1.008 32 A HN 0.909 nan 8.150 nan 0.000 0.497 33 G N 0.717 108.744 108.800 -1.289 0.000 2.576 33 G HA2 0.606 4.598 3.960 0.054 0.000 0.290 33 G HA3 0.606 4.598 3.960 0.054 0.000 0.290 33 G C -3.468 170.739 174.900 -1.156 0.000 1.442 33 G CA -0.800 43.660 45.100 -1.067 0.000 0.792 33 G HN 0.550 nan 8.290 nan 0.000 0.491 34 P HA 0.369 nan 4.420 nan 0.000 0.282 34 P C -0.140 177.057 177.300 -0.171 0.000 1.262 34 P CA -0.198 62.697 63.100 -0.341 0.000 0.773 34 P CB 1.664 33.367 31.700 0.005 0.000 0.879 35 V N 3.876 123.707 119.914 -0.139 0.000 2.384 35 V HA 0.263 4.415 4.120 0.054 0.000 0.287 35 V C 0.043 176.149 176.094 0.021 0.000 1.020 35 V CA -0.532 61.723 62.300 -0.075 0.000 0.850 35 V CB 1.249 32.994 31.823 -0.131 0.000 0.987 35 V HN 0.329 nan 8.190 nan 0.000 0.436 36 Q N 4.526 124.351 119.800 0.042 0.000 2.641 36 Q HA 0.132 4.504 4.340 0.054 0.000 0.225 36 Q C 0.837 176.871 176.000 0.056 0.000 1.309 36 Q CA 0.546 56.398 55.803 0.080 0.000 0.935 36 Q CB 1.021 29.809 28.738 0.083 0.000 1.557 36 Q HN 0.943 nan 8.270 nan 0.000 0.563 37 V N 3.984 123.929 119.914 0.052 0.000 2.379 37 V HA 0.014 4.166 4.120 0.054 0.000 0.245 37 V C 0.766 176.891 176.094 0.052 0.000 1.044 37 V CA 1.220 63.526 62.300 0.010 0.000 1.036 37 V CB 0.171 31.953 31.823 -0.069 0.000 0.664 37 V HN 0.587 nan 8.190 nan 0.000 0.453 38 L N 0.726 122.014 121.223 0.109 0.000 2.362 38 L HA 0.648 5.020 4.340 0.054 0.000 0.275 38 L C -1.011 175.927 176.870 0.114 0.000 0.998 38 L CA -0.803 54.124 54.840 0.145 0.000 0.820 38 L CB 1.774 43.973 42.059 0.232 0.000 1.270 38 L HN 0.284 nan 8.230 nan 0.000 0.415 39 I N 4.385 125.012 120.570 0.094 0.000 2.730 39 I HA 0.459 4.661 4.170 0.054 0.000 0.298 39 I C -1.378 174.737 176.117 -0.004 0.000 1.089 39 I CA -0.484 60.845 61.300 0.048 0.000 1.041 39 I CB 2.317 40.348 38.000 0.053 0.000 1.235 39 I HN 0.320 nan 8.210 nan 0.000 0.423 40 V N 7.233 127.083 119.914 -0.106 0.000 2.385 40 V HA 0.390 4.542 4.120 0.054 0.000 0.269 40 V C 0.296 176.325 176.094 -0.109 0.000 1.043 40 V CA -0.506 61.641 62.300 -0.254 0.000 0.906 40 V CB 0.845 32.392 31.823 -0.461 0.000 0.995 40 V HN 0.664 nan 8.190 nan 0.000 0.467 41 K N 3.245 123.626 120.400 -0.032 0.000 2.219 41 K HA 0.140 4.492 4.320 0.054 0.000 0.258 41 K C 1.164 177.772 176.600 0.013 0.000 1.008 41 K CA -0.177 56.126 56.287 0.026 0.000 0.928 41 K CB 0.402 32.954 32.500 0.086 0.000 0.983 41 K HN 0.641 nan 8.250 nan 0.000 0.484 42 D N 0.813 121.234 120.400 0.035 0.000 2.219 42 D HA -0.147 4.525 4.640 0.054 0.000 0.205 42 D C 0.389 176.742 176.300 0.089 0.000 0.970 42 D CA 0.888 54.914 54.000 0.044 0.000 0.851 42 D CB 0.307 41.133 40.800 0.044 0.000 0.943 42 D HN 0.649 nan 8.370 nan 0.000 0.488 43 D N -1.086 119.379 120.400 0.108 0.000 2.352 43 D HA -0.173 4.499 4.640 0.054 0.000 0.232 43 D C 0.402 176.854 176.300 0.254 0.000 1.055 43 D CA 0.336 54.425 54.000 0.149 0.000 0.891 43 D CB -0.312 40.561 40.800 0.121 0.000 0.897 43 D HN 0.350 nan 8.370 nan 0.000 0.529 44 H N -0.263 118.878 119.070 0.117 0.000 3.151 44 H HA -0.171 4.417 4.556 0.054 0.000 0.230 44 H C -0.582 174.962 175.328 0.359 0.000 1.186 44 H CA 0.931 57.087 56.048 0.180 0.000 1.124 44 H CB -1.459 28.400 29.762 0.162 0.000 1.208 44 H HN 0.446 nan 8.280 nan 0.000 0.318 45 S N 0.102 116.038 115.700 0.392 0.000 2.537 45 S HA 0.714 5.216 4.470 0.054 0.000 0.301 45 S C -0.192 174.786 174.600 0.630 0.000 1.092 45 S CA -0.857 57.649 58.200 0.510 0.000 1.048 45 S CB 1.933 65.294 63.200 0.269 0.000 1.053 45 S HN 0.255 nan 8.310 nan 0.000 0.501 46 F N 1.717 121.730 119.950 0.106 0.000 2.404 46 F HA 0.389 4.948 4.527 0.053 0.000 0.354 46 F C 0.709 176.572 175.800 0.104 0.000 1.122 46 F CA -0.993 57.066 58.000 0.100 0.000 1.080 46 F CB 1.179 40.250 39.000 0.119 0.000 1.131 46 F HN 0.696 nan 8.300 nan 0.000 0.471 47 E N 3.640 123.994 120.200 0.257 0.000 2.133 47 E HA 0.466 4.849 4.350 0.054 0.000 0.274 47 E C -1.424 175.273 176.600 0.161 0.000 0.930 47 E CA -1.080 55.426 56.400 0.177 0.000 0.770 47 E CB 2.509 32.283 29.700 0.124 0.000 1.104 47 E HN 0.517 nan 8.360 nan 0.000 0.403 48 L N 3.447 124.762 121.223 0.153 0.000 2.262 48 L HA 0.237 4.610 4.340 0.054 0.000 0.288 48 L C -0.383 176.533 176.870 0.077 0.000 1.035 48 L CA -0.417 54.505 54.840 0.136 0.000 0.820 48 L CB 1.174 43.339 42.059 0.175 0.000 1.204 48 L HN 0.603 nan 8.230 nan 0.000 0.424 49 D N 3.879 124.308 120.400 0.048 0.000 2.429 49 D HA -0.092 4.581 4.640 0.054 0.000 0.253 49 D C 0.979 177.273 176.300 -0.010 0.000 1.294 49 D CA 0.441 54.452 54.000 0.018 0.000 1.063 49 D CB 0.511 41.315 40.800 0.006 0.000 1.096 49 D HN 0.835 nan 8.370 nan 0.000 0.516 50 E N 1.573 121.775 120.200 0.003 0.000 2.058 50 E HA -0.229 4.153 4.350 0.054 0.000 0.194 50 E C 1.458 178.038 176.600 -0.033 0.000 0.997 50 E CA 1.840 58.232 56.400 -0.013 0.000 0.801 50 E CB 0.257 29.965 29.700 0.013 0.000 0.746 50 E HN 0.589 nan 8.360 nan 0.000 0.450 51 T N -0.206 114.334 114.554 -0.023 0.000 2.665 51 T HA -0.217 4.165 4.350 0.054 0.000 0.268 51 T C 2.027 176.698 174.700 -0.048 0.000 1.035 51 T CA 1.519 63.601 62.100 -0.030 0.000 1.151 51 T CB -0.631 68.224 68.868 -0.022 0.000 0.862 51 T HN 0.280 nan 8.240 nan 0.000 0.438 52 A N 1.579 124.366 122.820 -0.055 0.000 1.933 52 A HA 0.118 4.471 4.320 0.054 0.000 0.218 52 A C 2.408 179.933 177.584 -0.097 0.000 1.175 52 A CA 1.053 53.046 52.037 -0.073 0.000 0.628 52 A CB -0.846 18.114 19.000 -0.067 0.000 0.814 52 A HN 0.441 nan 8.150 nan 0.000 0.444 53 L N 0.262 121.413 121.223 -0.120 0.000 2.083 53 L HA -0.175 4.197 4.340 0.054 0.000 0.209 53 L C 1.851 178.650 176.870 -0.117 0.000 1.083 53 L CA 1.853 56.587 54.840 -0.178 0.000 0.752 53 L CB -1.070 40.830 42.059 -0.265 0.000 0.899 53 L HN 0.467 nan 8.230 nan 0.000 0.433 54 N N -0.162 118.491 118.700 -0.078 0.000 2.135 54 N HA -0.145 4.627 4.740 0.054 0.000 0.186 54 N C 1.782 177.262 175.510 -0.050 0.000 1.027 54 N CA 0.750 53.770 53.050 -0.049 0.000 0.849 54 N CB -0.178 38.290 38.487 -0.031 0.000 1.002 54 N HN 0.327 nan 8.380 nan 0.000 0.425 55 R N 0.912 121.376 120.500 -0.059 0.000 2.134 55 R HA -0.113 4.259 4.340 0.054 0.000 0.248 55 R C 2.285 178.541 176.300 -0.074 0.000 1.143 55 R CA 1.261 57.322 56.100 -0.066 0.000 0.957 55 R CB -0.326 29.927 30.300 -0.078 0.000 0.867 55 R HN 0.284 nan 8.270 nan 0.000 0.441 56 I N -0.030 120.490 120.570 -0.083 0.000 2.193 56 I HA -0.229 3.974 4.170 0.054 0.000 0.240 56 I C 2.056 178.141 176.117 -0.054 0.000 1.084 56 I CA 1.314 62.564 61.300 -0.084 0.000 1.365 56 I CB -0.208 37.737 38.000 -0.091 0.000 1.064 56 I HN 0.163 nan 8.210 nan 0.000 0.410 57 L N -0.109 121.090 121.223 -0.041 0.000 2.554 57 L HA 0.111 4.484 4.340 0.054 0.000 0.225 57 L C 1.996 178.866 176.870 -0.000 0.000 1.104 57 L CA 0.180 55.015 54.840 -0.009 0.000 0.866 57 L CB 0.251 42.315 42.059 0.008 0.000 1.047 57 L HN 0.185 nan 8.230 nan 0.000 0.468 58 L N -1.040 120.176 121.223 -0.012 0.000 2.585 58 L HA 0.148 4.520 4.340 0.054 0.000 0.226 58 L C 1.313 178.177 176.870 -0.010 0.000 1.113 58 L CA -0.153 54.685 54.840 -0.004 0.000 0.876 58 L CB 0.128 42.184 42.059 -0.006 0.000 1.072 58 L HN 0.232 nan 8.230 nan 0.000 0.468 59 S N 0.485 116.172 115.700 -0.021 0.000 2.561 59 S HA -0.139 4.363 4.470 0.054 0.000 0.294 59 S C 1.284 175.877 174.600 -0.013 0.000 1.294 59 S CA 0.300 58.485 58.200 -0.024 0.000 1.055 59 S CB 1.184 64.361 63.200 -0.038 0.000 0.819 59 S HN 0.489 nan 8.310 nan 0.000 0.503 60 E N 4.331 124.524 120.200 -0.011 0.000 2.106 60 E HA -0.080 4.303 4.350 0.054 0.000 0.192 60 E C 1.962 178.562 176.600 -0.001 0.000 0.984 60 E CA 1.499 57.897 56.400 -0.003 0.000 0.806 60 E CB -0.847 28.851 29.700 -0.003 0.000 0.750 60 E HN 0.826 nan 8.360 nan 0.000 0.458 61 A N 0.346 123.162 122.820 -0.007 0.000 2.024 61 A HA -0.087 4.265 4.320 0.054 0.000 0.220 61 A C 2.356 179.940 177.584 -0.000 0.000 1.164 61 A CA 1.729 53.763 52.037 -0.005 0.000 0.643 61 A CB -0.287 18.705 19.000 -0.013 0.000 0.806 61 A HN 0.297 nan 8.150 nan 0.000 0.451 62 V N -1.493 118.421 119.914 -0.001 0.000 3.480 62 V HA 0.056 4.208 4.120 0.054 0.000 0.263 62 V C 2.126 178.228 176.094 0.015 0.000 1.442 62 V CA 0.697 63.000 62.300 0.005 0.000 1.053 62 V CB -0.243 31.577 31.823 -0.004 0.000 0.846 62 V HN 0.670 nan 8.190 nan 0.000 0.440 63 R N 0.618 121.126 120.500 0.013 0.000 2.140 63 R HA -0.255 4.117 4.340 0.054 0.000 0.250 63 R C 1.259 177.577 176.300 0.030 0.000 1.150 63 R CA 2.537 58.650 56.100 0.022 0.000 0.966 63 R CB -0.301 30.011 30.300 0.018 0.000 0.869 63 R HN 0.461 nan 8.270 nan 0.000 0.445 64 D N 0.180 120.596 120.400 0.028 0.000 2.349 64 D HA 0.039 4.711 4.640 0.054 0.000 0.214 64 D C -0.201 176.116 176.300 0.029 0.000 1.063 64 D CA 0.248 54.267 54.000 0.031 0.000 0.847 64 D CB 0.315 41.133 40.800 0.030 0.000 0.933 64 D HN 0.098 nan 8.370 nan 0.000 0.513 65 K N 1.569 121.985 120.400 0.028 0.000 2.298 65 K HA 0.174 4.527 4.320 0.054 0.000 0.280 65 K C 0.524 177.141 176.600 0.028 0.000 1.032 65 K CA -0.127 56.176 56.287 0.026 0.000 0.958 65 K CB 1.276 33.792 32.500 0.027 0.000 0.978 65 K HN 0.108 nan 8.250 nan 0.000 0.472 66 E N 0.868 121.082 120.200 0.022 0.000 2.413 66 E HA 0.039 4.421 4.350 0.054 0.000 0.263 66 E C -0.551 176.061 176.600 0.020 0.000 1.015 66 E CA -0.040 56.370 56.400 0.017 0.000 0.916 66 E CB 1.096 30.801 29.700 0.009 0.000 0.947 66 E HN 0.101 nan 8.360 nan 0.000 0.440 67 V N 4.031 123.955 119.914 0.016 0.000 2.555 67 V HA 0.262 4.414 4.120 0.054 0.000 0.302 67 V C -0.797 175.305 176.094 0.014 0.000 1.038 67 V CA -0.658 61.658 62.300 0.026 0.000 0.887 67 V CB 1.932 33.781 31.823 0.042 0.000 0.991 67 V HN 0.351 nan 8.190 nan 0.000 0.434 68 V N 6.266 126.195 119.914 0.025 0.000 2.370 68 V HA 0.704 4.856 4.120 0.054 0.000 0.279 68 V C 0.412 176.526 176.094 0.034 0.000 1.029 68 V CA -0.262 62.046 62.300 0.013 0.000 0.870 68 V CB 1.342 33.168 31.823 0.005 0.000 0.984 68 V HN 1.014 nan 8.190 nan 0.000 0.451 69 A N 5.429 128.260 122.820 0.020 0.000 2.316 69 A HA 0.724 5.076 4.320 0.054 0.000 0.324 69 A C -0.570 177.025 177.584 0.018 0.000 1.375 69 A CA -0.420 51.643 52.037 0.044 0.000 0.882 69 A CB 0.736 19.759 19.000 0.039 0.000 1.152 69 A HN 0.623 nan 8.150 nan 0.000 0.512 70 V N 2.738 122.670 119.914 0.029 0.000 2.370 70 V HA 0.575 4.727 4.120 0.054 0.000 0.279 70 V C 0.512 176.609 176.094 0.005 0.000 1.029 70 V CA -0.095 62.200 62.300 -0.007 0.000 0.870 70 V CB 1.307 33.114 31.823 -0.026 0.000 0.984 70 V HN 0.901 nan 8.190 nan 0.000 0.451 71 S N 5.100 120.788 115.700 -0.021 0.000 2.513 71 S HA 0.779 5.281 4.470 0.054 0.000 0.299 71 S C -0.957 173.620 174.600 -0.039 0.000 1.087 71 S CA -0.569 57.620 58.200 -0.019 0.000 1.012 71 S CB 1.874 65.073 63.200 -0.001 0.000 1.044 71 S HN 0.460 nan 8.310 nan 0.000 0.485 72 V N 2.912 122.787 119.914 -0.065 0.000 2.417 72 V HA 0.887 5.039 4.120 0.054 0.000 0.291 72 V C 0.306 176.396 176.094 -0.007 0.000 1.024 72 V CA -0.596 61.673 62.300 -0.052 0.000 0.861 72 V CB 0.670 32.416 31.823 -0.129 0.000 0.985 72 V HN 1.124 nan 8.190 nan 0.000 0.436 73 A N 3.192 126.069 122.820 0.094 0.000 2.401 73 A HA 1.080 5.432 4.320 0.054 0.000 0.310 73 A C 0.103 177.749 177.584 0.102 0.000 1.075 73 A CA -0.016 52.113 52.037 0.153 0.000 0.746 73 A CB 2.033 21.277 19.000 0.406 0.000 1.277 73 A HN 1.704 nan 8.150 nan 0.000 0.425 74 G N -0.922 107.824 108.800 -0.090 0.000 2.315 74 G HA2 0.649 4.642 3.960 0.054 0.000 0.294 74 G HA3 0.649 4.642 3.960 0.054 0.000 0.294 74 G C -0.251 174.189 174.900 -0.767 0.000 1.300 74 G CA 0.150 45.029 45.100 -0.368 0.000 0.843 74 G HN 1.904 nan 8.290 nan 0.000 0.527 75 A N -0.680 121.592 122.820 -0.912 0.000 2.429 75 A HA 0.624 4.976 4.320 0.054 0.000 0.242 75 A C 0.011 177.312 177.584 -0.471 0.000 1.088 75 A CA 0.039 51.581 52.037 -0.825 0.000 0.784 75 A CB -0.115 18.545 19.000 -0.566 0.000 1.038 75 A HN 0.784 nan 8.150 nan 0.000 0.501 76 F N -0.009 119.800 119.950 -0.235 0.000 2.450 76 F HA 0.338 4.898 4.527 0.055 0.000 0.339 76 F C 1.624 177.359 175.800 -0.110 0.000 1.146 76 F CA 0.718 58.644 58.000 -0.124 0.000 1.267 76 F CB 0.440 39.395 39.000 -0.074 0.000 1.178 76 F HN 0.705 nan 8.300 nan 0.000 0.585 77 R N 1.286 121.893 120.500 0.179 0.000 3.267 77 R HA -0.212 4.160 4.340 0.054 0.000 0.254 77 R C -0.199 176.098 176.300 -0.006 0.000 0.993 77 R CA 0.301 56.441 56.100 0.066 0.000 0.670 77 R CB -0.776 29.552 30.300 0.047 0.000 1.125 77 R HN 0.485 nan 8.270 nan 0.000 0.434 78 K N -0.842 119.542 120.400 -0.026 0.000 2.520 78 K HA 0.217 4.570 4.320 0.054 0.000 0.206 78 K C 0.726 177.301 176.600 -0.041 0.000 1.122 78 K CA 0.753 57.001 56.287 -0.066 0.000 1.045 78 K CB 1.422 33.851 32.500 -0.118 0.000 0.932 78 K HN 0.492 nan 8.250 nan 0.000 0.571 79 G N 1.153 109.953 108.800 0.000 0.000 2.130 79 G HA2 -0.294 3.698 3.960 0.054 0.000 0.216 79 G HA3 -0.294 3.698 3.960 0.054 0.000 0.216 79 G C 0.780 175.754 174.900 0.123 0.000 0.999 79 G CA 0.500 45.642 45.100 0.069 0.000 0.686 79 G HN 0.236 nan 8.290 nan 0.000 0.515 80 K N 0.687 121.116 120.400 0.049 0.000 1.973 80 K HA -0.084 4.268 4.320 0.054 0.000 0.212 80 K C 2.858 179.461 176.600 0.004 0.000 1.047 80 K CA 1.854 58.139 56.287 -0.004 0.000 0.937 80 K CB -0.470 31.990 32.500 -0.067 0.000 0.721 80 K HN 0.492 nan 8.250 nan 0.000 0.440 81 S N 1.588 117.318 115.700 0.049 0.000 2.374 81 S HA -0.230 4.273 4.470 0.054 0.000 0.227 81 S C 1.881 176.576 174.600 0.159 0.000 1.037 81 S CA 1.471 59.724 58.200 0.089 0.000 1.024 81 S CB -0.792 62.539 63.200 0.218 0.000 0.861 81 S HN 0.268 nan 8.310 nan 0.000 0.456 82 F N 2.857 122.857 119.950 0.083 0.000 2.065 82 F HA -0.148 4.411 4.527 0.053 0.000 0.298 82 F C 2.111 178.041 175.800 0.217 0.000 1.112 82 F CA 1.486 59.568 58.000 0.136 0.000 1.212 82 F CB -0.861 38.213 39.000 0.123 0.000 0.975 82 F HN 0.226 nan 8.300 nan 0.000 0.476 83 L N 0.464 121.818 121.223 0.219 0.000 1.990 83 L HA -0.266 4.106 4.340 0.054 0.000 0.213 83 L C 2.244 179.139 176.870 0.042 0.000 1.072 83 L CA 2.223 57.148 54.840 0.142 0.000 0.755 83 L CB -0.792 41.324 42.059 0.095 0.000 0.889 83 L HN 0.263 nan 8.230 nan 0.000 0.432 84 M N -0.736 118.816 119.600 -0.079 0.000 2.358 84 M HA -0.186 4.326 4.480 0.054 0.000 0.264 84 M C 1.745 178.049 176.300 0.007 0.000 1.064 84 M CA 1.308 56.485 55.300 -0.204 0.000 1.093 84 M CB -0.831 31.314 32.600 -0.758 0.000 1.401 84 M HN 0.420 nan 8.290 nan 0.000 0.440 85 D N 0.664 121.065 120.400 0.003 0.000 2.088 85 D HA -0.148 4.524 4.640 0.054 0.000 0.191 85 D C 1.673 177.890 176.300 -0.139 0.000 0.992 85 D CA 1.596 55.539 54.000 -0.095 0.000 0.831 85 D CB -0.248 40.316 40.800 -0.394 0.000 0.973 85 D HN 0.285 nan 8.370 nan 0.000 0.447 86 F N 0.788 120.731 119.950 -0.011 0.000 2.307 86 F HA -0.106 4.454 4.527 0.055 0.000 0.301 86 F C 2.567 178.407 175.800 0.067 0.000 1.076 86 F CA 0.702 58.763 58.000 0.102 0.000 1.383 86 F CB -0.466 38.577 39.000 0.070 0.000 1.055 86 F HN -0.027 nan 8.300 nan 0.000 0.526 87 M N -1.042 118.617 119.600 0.098 0.000 2.200 87 M HA -0.149 4.363 4.480 0.054 0.000 0.265 87 M C 2.158 178.396 176.300 -0.103 0.000 1.066 87 M CA 1.392 56.661 55.300 -0.052 0.000 1.127 87 M CB -0.457 32.086 32.600 -0.093 0.000 1.379 87 M HN 0.176 nan 8.290 nan 0.000 0.420 88 L N -0.639 120.552 121.223 -0.053 0.000 2.044 88 L HA -0.153 4.219 4.340 0.054 0.000 0.205 88 L C 2.576 179.503 176.870 0.096 0.000 1.075 88 L CA 1.192 55.980 54.840 -0.086 0.000 0.747 88 L CB -0.588 41.456 42.059 -0.025 0.000 0.903 88 L HN 0.230 nan 8.230 nan 0.000 0.435 89 R N -0.938 119.672 120.500 0.183 0.000 2.117 89 R HA -0.259 4.113 4.340 0.054 0.000 0.243 89 R C 2.273 178.737 176.300 0.273 0.000 1.143 89 R CA 2.018 58.298 56.100 0.299 0.000 0.968 89 R CB -0.427 30.093 30.300 0.366 0.000 0.863 89 R HN 0.309 nan 8.270 nan 0.000 0.444 90 Y N 0.035 120.273 120.300 -0.105 0.000 2.263 90 Y HA -0.140 4.444 4.550 0.056 0.000 0.292 90 Y C 2.004 177.637 175.900 -0.446 0.000 1.130 90 Y CA 1.299 59.045 58.100 -0.591 0.000 1.179 90 Y CB 0.123 37.909 38.460 -1.123 0.000 0.998 90 Y HN -0.067 nan 8.280 nan 0.000 0.532 91 M N -1.128 118.202 119.600 -0.450 0.000 2.200 91 M HA -0.182 4.330 4.480 0.054 0.000 0.265 91 M C 1.332 177.339 176.300 -0.489 0.000 1.066 91 M CA 1.462 56.304 55.300 -0.764 0.000 1.127 91 M CB -1.424 30.248 32.600 -1.546 0.000 1.379 91 M HN 0.325 nan 8.290 nan 0.000 0.420 92 Y N 0.061 120.319 120.300 -0.071 0.000 2.553 92 Y HA 0.027 4.610 4.550 0.055 0.000 0.303 92 Y C 0.677 176.598 175.900 0.036 0.000 1.194 92 Y CA 0.467 58.632 58.100 0.108 0.000 1.305 92 Y CB -0.639 37.960 38.460 0.231 0.000 1.045 92 Y HN 0.371 nan 8.280 nan 0.000 0.514 93 N N -1.160 117.550 118.700 0.018 0.000 2.550 93 N HA 0.013 4.785 4.740 0.054 0.000 0.277 93 N C 0.884 176.308 175.510 -0.142 0.000 1.595 93 N CA 0.019 53.089 53.050 0.032 0.000 0.888 93 N CB 0.209 38.811 38.487 0.191 0.000 1.424 93 N HN -0.053 nan 8.380 nan 0.000 0.501 94 Q N 0.750 120.356 119.800 -0.324 0.000 2.152 94 Q HA -0.193 4.179 4.340 0.054 0.000 0.206 94 Q C 1.382 177.288 176.000 -0.156 0.000 0.985 94 Q CA 1.774 57.309 55.803 -0.446 0.000 0.863 94 Q CB 0.212 28.739 28.738 -0.352 0.000 0.904 94 Q HN 0.483 nan 8.270 nan 0.000 0.422 95 E N -0.335 119.837 120.200 -0.047 0.000 2.077 95 E HA -0.066 4.316 4.350 0.054 0.000 0.193 95 E C 0.598 177.247 176.600 0.083 0.000 0.989 95 E CA 0.505 56.919 56.400 0.023 0.000 0.800 95 E CB -0.235 29.486 29.700 0.034 0.000 0.746 95 E HN 0.078 nan 8.360 nan 0.000 0.452 96 S N 0.563 116.339 115.700 0.126 0.000 2.563 96 S HA -0.006 4.497 4.470 0.054 0.000 0.284 96 S C 1.222 175.975 174.600 0.255 0.000 1.331 96 S CA -0.386 57.926 58.200 0.187 0.000 1.047 96 S CB 1.317 64.662 63.200 0.241 0.000 0.859 96 S HN 0.004 nan 8.310 nan 0.000 0.514 97 V N 1.922 121.946 119.914 0.183 0.000 3.052 97 V HA 0.029 4.181 4.120 0.054 0.000 0.254 97 V C 0.318 176.474 176.094 0.103 0.000 1.100 97 V CA 1.107 63.514 62.300 0.179 0.000 1.112 97 V CB -0.137 31.747 31.823 0.102 0.000 0.738 97 V HN 0.681 nan 8.190 nan 0.000 0.469 98 D N 0.007 120.450 120.400 0.072 0.000 3.018 98 D HA 0.106 4.778 4.640 0.054 0.000 0.331 98 D C 1.194 177.496 176.300 0.004 0.000 1.334 98 D CA -0.339 53.632 54.000 -0.049 0.000 0.900 98 D CB -0.161 40.648 40.800 0.015 0.000 1.059 98 D HN 0.563 nan 8.370 nan 0.000 0.498 99 W N -0.739 120.640 121.300 0.133 0.000 2.436 99 W HA -0.049 4.640 4.660 0.050 0.000 0.284 99 W C 1.049 177.676 176.519 0.180 0.000 1.225 99 W CA -0.035 57.394 57.345 0.141 0.000 1.271 99 W CB -1.143 28.405 29.460 0.148 0.000 1.114 99 W HN -0.064 nan 8.180 nan 0.000 0.559 100 V N 2.049 121.714 119.914 -0.414 0.000 2.527 100 V HA -0.056 4.096 4.120 0.054 0.000 0.255 100 V C 1.418 177.561 176.094 0.081 0.000 1.081 100 V CA 2.526 64.686 62.300 -0.233 0.000 1.092 100 V CB -1.304 30.178 31.823 -0.569 0.000 0.673 100 V HN 0.548 nan 8.190 nan 0.000 0.470 101 G N -0.645 108.193 108.800 0.064 0.000 2.479 101 G HA2 -0.093 3.899 3.960 0.054 0.000 0.686 101 G HA3 -0.093 3.899 3.960 0.054 0.000 0.686 101 G C -1.023 173.951 174.900 0.123 0.000 1.295 101 G CA -0.177 44.985 45.100 0.104 0.000 0.922 101 G HN 0.243 nan 8.290 nan 0.000 0.582 102 D N -0.657 119.816 120.400 0.121 0.000 2.351 102 D HA 0.308 4.980 4.640 0.054 0.000 0.251 102 D C 1.172 177.586 176.300 0.190 0.000 1.137 102 D CA -0.241 53.852 54.000 0.155 0.000 0.879 102 D CB 0.665 41.527 40.800 0.104 0.000 1.181 102 D HN 0.391 nan 8.370 nan 0.000 0.448 103 Y N 2.612 122.936 120.300 0.041 0.000 2.293 103 Y HA -0.110 4.472 4.550 0.052 0.000 0.291 103 Y C 2.127 178.064 175.900 0.061 0.000 1.137 103 Y CA 0.773 58.905 58.100 0.054 0.000 1.202 103 Y CB 0.169 38.652 38.460 0.037 0.000 0.990 103 Y HN 0.488 nan 8.280 nan 0.000 0.537 104 N N -0.140 118.675 118.700 0.191 0.000 2.322 104 N HA -0.008 4.764 4.740 0.054 0.000 0.194 104 N C -0.551 175.008 175.510 0.080 0.000 1.126 104 N CA -0.016 53.106 53.050 0.120 0.000 0.845 104 N CB 0.336 38.879 38.487 0.094 0.000 0.976 104 N HN 0.107 nan 8.380 nan 0.000 0.475 105 E N 0.513 120.761 120.200 0.080 0.000 2.238 105 E HA 0.359 4.742 4.350 0.054 0.000 0.267 105 E C -2.435 174.196 176.600 0.051 0.000 0.887 105 E CA -2.599 53.833 56.400 0.053 0.000 0.769 105 E CB 1.644 31.374 29.700 0.050 0.000 1.187 105 E HN -0.017 nan 8.360 nan 0.000 0.416 106 P HA 0.043 nan 4.420 nan 0.000 0.271 106 P C -0.407 176.923 177.300 0.050 0.000 1.244 106 P CA -0.109 63.005 63.100 0.023 0.000 0.793 106 P CB 0.559 32.242 31.700 -0.028 0.000 0.984 107 L N 0.770 122.047 121.223 0.089 0.000 2.367 107 L HA 0.348 4.720 4.340 0.054 0.000 0.275 107 L C 1.083 177.962 176.870 0.016 0.000 1.129 107 L CA 0.152 55.034 54.840 0.071 0.000 0.839 107 L CB 0.008 42.132 42.059 0.109 0.000 1.133 107 L HN 0.521 nan 8.230 nan 0.000 0.453 108 T N -0.574 113.972 114.554 -0.012 0.000 2.841 108 T HA 0.911 5.294 4.350 0.054 0.000 0.296 108 T C -0.132 174.529 174.700 -0.065 0.000 1.166 108 T CA -0.316 61.761 62.100 -0.038 0.000 1.007 108 T CB 2.308 71.150 68.868 -0.044 0.000 1.253 108 T HN 1.089 nan 8.240 nan 0.000 0.511 109 G N 0.104 108.834 108.800 -0.116 0.000 2.347 109 G HA2 0.295 4.287 3.960 0.054 0.000 0.341 109 G HA3 0.295 4.287 3.960 0.054 0.000 0.341 109 G C -1.038 173.775 174.900 -0.146 0.000 1.287 109 G CA -1.190 43.797 45.100 -0.190 0.000 0.984 109 G HN 0.786 nan 8.290 nan 0.000 0.526 110 F N 1.007 121.000 119.950 0.073 0.000 2.589 110 F HA 0.454 5.013 4.527 0.053 0.000 0.352 110 F C 1.395 177.301 175.800 0.176 0.000 1.168 110 F CA 1.260 59.376 58.000 0.193 0.000 1.353 110 F CB 1.260 40.526 39.000 0.443 0.000 1.116 110 F HN 0.668 nan 8.300 nan 0.000 0.608 111 S N 2.018 117.988 115.700 0.451 0.000 2.557 111 S HA 0.261 4.764 4.470 0.054 0.000 0.291 111 S C -0.227 174.596 174.600 0.371 0.000 1.116 111 S CA -0.972 57.415 58.200 0.312 0.000 0.992 111 S CB 0.636 63.970 63.200 0.224 0.000 1.028 111 S HN 0.696 nan 8.310 nan 0.000 0.484 112 W N 3.162 124.619 121.300 0.261 0.000 2.436 112 W HA 0.033 4.726 4.660 0.055 0.000 0.284 112 W C 2.718 179.376 176.519 0.232 0.000 1.225 112 W CA 0.711 58.232 57.345 0.294 0.000 1.271 112 W CB 0.064 29.626 29.460 0.169 0.000 1.114 112 W HN 0.755 nan 8.180 nan 0.000 0.559 113 R N 0.892 121.634 120.500 0.404 0.000 2.148 113 R HA 0.066 4.438 4.340 0.054 0.000 0.227 113 R C 1.741 178.173 176.300 0.221 0.000 1.103 113 R CA 1.425 57.696 56.100 0.285 0.000 0.983 113 R CB -1.788 28.653 30.300 0.234 0.000 0.874 113 R HN 0.201 nan 8.270 nan 0.000 0.451 114 G N 0.694 109.621 108.800 0.211 0.000 2.685 114 G HA2 -0.382 3.610 3.960 0.054 0.000 0.357 114 G HA3 -0.382 3.610 3.960 0.054 0.000 0.357 114 G C 0.434 175.403 174.900 0.115 0.000 1.272 114 G CA 1.145 46.335 45.100 0.151 0.000 0.972 114 G HN 0.792 nan 8.290 nan 0.000 0.550 115 G N -0.037 108.819 108.800 0.094 0.000 2.361 115 G HA2 0.475 4.467 3.960 0.054 0.000 0.260 115 G HA3 0.475 4.467 3.960 0.054 0.000 0.260 115 G C 0.408 175.357 174.900 0.082 0.000 1.261 115 G CA 0.912 46.056 45.100 0.073 0.000 0.897 115 G HN 1.036 nan 8.290 nan 0.000 0.499 116 S N 1.537 117.277 115.700 0.067 0.000 2.563 116 S HA 0.060 4.562 4.470 0.054 0.000 0.284 116 S C 0.655 175.278 174.600 0.039 0.000 1.331 116 S CA -0.198 58.038 58.200 0.061 0.000 1.047 116 S CB 0.542 63.769 63.200 0.044 0.000 0.859 116 S HN 0.733 nan 8.310 nan 0.000 0.514 117 E N 2.747 122.964 120.200 0.028 0.000 2.316 117 E HA 0.139 4.521 4.350 0.054 0.000 0.275 117 E C 0.429 176.990 176.600 -0.065 0.000 1.029 117 E CA -0.546 55.844 56.400 -0.017 0.000 0.871 117 E CB 0.219 29.895 29.700 -0.041 0.000 1.022 117 E HN 0.725 nan 8.360 nan 0.000 0.418 118 R N 1.196 121.656 120.500 -0.067 0.000 3.627 118 R HA -0.209 4.163 4.340 0.054 0.000 0.281 118 R C -0.352 175.915 176.300 -0.055 0.000 1.140 118 R CA 1.348 57.423 56.100 -0.042 0.000 0.761 118 R CB -1.067 29.232 30.300 -0.001 0.000 1.181 118 R HN 0.681 nan 8.270 nan 0.000 0.472 119 E N 1.368 121.463 120.200 -0.175 0.000 2.200 119 E HA 0.308 4.690 4.350 0.054 0.000 0.283 119 E C -0.706 175.767 176.600 -0.212 0.000 1.015 119 E CA 0.387 56.606 56.400 -0.302 0.000 0.819 119 E CB 1.621 30.755 29.700 -0.943 0.000 1.081 119 E HN 0.401 nan 8.360 nan 0.000 0.397 120 T N 0.251 114.883 114.554 0.130 0.000 2.933 120 T HA 0.333 4.715 4.350 0.054 0.000 0.305 120 T C -0.158 174.760 174.700 0.363 0.000 1.092 120 T CA -0.780 61.441 62.100 0.202 0.000 1.008 120 T CB 1.135 70.057 68.868 0.091 0.000 1.102 120 T HN 0.287 nan 8.240 nan 0.000 0.469 121 T N 2.437 117.159 114.554 0.279 0.000 2.946 121 T HA 0.533 4.916 4.350 0.054 0.000 0.312 121 T C 0.834 175.561 174.700 0.045 0.000 1.066 121 T CA 1.170 63.342 62.100 0.120 0.000 1.138 121 T CB -0.139 68.741 68.868 0.020 0.000 1.014 121 T HN 1.411 nan 8.240 nan 0.000 0.544 122 G N 1.486 110.304 108.800 0.029 0.000 2.352 122 G HA2 0.343 4.335 3.960 0.054 0.000 0.283 122 G HA3 0.343 4.335 3.960 0.054 0.000 0.283 122 G C -1.974 172.980 174.900 0.089 0.000 1.308 122 G CA -1.010 44.118 45.100 0.047 0.000 0.892 122 G HN 0.728 nan 8.290 nan 0.000 0.504 123 I N 0.692 121.341 120.570 0.131 0.000 2.499 123 I HA 0.396 4.598 4.170 0.054 0.000 0.288 123 I C -0.355 175.889 176.117 0.211 0.000 1.048 123 I CA -0.593 60.810 61.300 0.172 0.000 1.062 123 I CB 2.244 40.371 38.000 0.212 0.000 1.238 123 I HN 0.482 nan 8.210 nan 0.000 0.426 124 Q N 5.931 125.893 119.800 0.271 0.000 2.266 124 Q HA 0.722 5.094 4.340 0.054 0.000 0.261 124 Q C -0.850 175.444 176.000 0.489 0.000 0.985 124 Q CA -0.707 55.321 55.803 0.375 0.000 0.873 124 Q CB 3.339 32.395 28.738 0.531 0.000 1.306 124 Q HN 0.606 nan 8.270 nan 0.000 0.447 125 I N -2.747 118.059 120.570 0.393 0.000 2.785 125 I HA 0.518 4.720 4.170 0.054 0.000 0.302 125 I C -1.039 175.246 176.117 0.281 0.000 1.069 125 I CA -1.019 60.535 61.300 0.423 0.000 1.045 125 I CB 1.970 40.113 38.000 0.237 0.000 1.236 125 I HN 0.671 nan 8.210 nan 0.000 0.429 126 W N 4.666 126.006 121.300 0.067 0.000 2.238 126 W HA 0.156 4.850 4.660 0.056 0.000 0.321 126 W C 1.086 177.502 176.519 -0.172 0.000 1.293 126 W CA 0.030 57.242 57.345 -0.221 0.000 1.204 126 W CB 1.662 31.066 29.460 -0.093 0.000 1.167 126 W HN 0.912 nan 8.180 nan 0.000 0.553 127 S N 1.949 117.141 115.700 -0.847 0.000 2.419 127 S HA -0.208 4.294 4.470 0.054 0.000 0.233 127 S C 0.482 174.812 174.600 -0.451 0.000 1.016 127 S CA 0.795 58.638 58.200 -0.594 0.000 0.974 127 S CB -0.113 62.677 63.200 -0.684 0.000 0.786 127 S HN 0.595 nan 8.310 nan 0.000 0.492 128 E N 0.730 120.615 120.200 -0.525 0.000 2.134 128 E HA 0.453 4.835 4.350 0.054 0.000 0.278 128 E C -0.799 175.626 176.600 -0.292 0.000 0.959 128 E CA -0.651 55.535 56.400 -0.357 0.000 0.783 128 E CB 0.698 30.172 29.700 -0.378 0.000 1.095 128 E HN 0.329 nan 8.360 nan 0.000 0.399 129 I N 4.467 124.903 120.570 -0.225 0.000 2.638 129 I HA 0.126 4.328 4.170 0.054 0.000 0.286 129 I C -0.272 175.683 176.117 -0.270 0.000 1.088 129 I CA -0.288 60.937 61.300 -0.125 0.000 1.397 129 I CB 0.525 38.506 38.000 -0.032 0.000 1.414 129 I HN 0.560 nan 8.210 nan 0.000 0.566 130 F N 5.682 125.648 119.950 0.027 0.000 2.420 130 F HA 0.422 4.983 4.527 0.056 0.000 0.342 130 F C -0.067 175.727 175.800 -0.010 0.000 1.113 130 F CA -0.513 57.478 58.000 -0.014 0.000 1.059 130 F CB 1.132 40.094 39.000 -0.063 0.000 1.128 130 F HN 0.169 nan 8.300 nan 0.000 0.475 131 L N 4.921 126.238 121.223 0.156 0.000 2.282 131 L HA 0.608 4.980 4.340 0.054 0.000 0.288 131 L C -0.586 176.332 176.870 0.080 0.000 1.033 131 L CA -0.062 54.833 54.840 0.091 0.000 0.807 131 L CB 1.133 43.223 42.059 0.053 0.000 1.209 131 L HN 0.534 nan 8.230 nan 0.000 0.423 132 I N 2.910 123.512 120.570 0.053 0.000 2.827 132 I HA 0.282 4.485 4.170 0.054 0.000 0.298 132 I C -1.016 175.111 176.117 0.017 0.000 1.235 132 I CA -0.769 60.547 61.300 0.027 0.000 1.021 132 I CB 2.527 40.535 38.000 0.013 0.000 1.259 132 I HN 0.582 nan 8.210 nan 0.000 0.427 133 N N 5.864 124.570 118.700 0.009 0.000 2.437 133 N HA 0.305 5.077 4.740 0.054 0.000 0.259 133 N C -0.858 174.654 175.510 0.003 0.000 0.983 133 N CA -0.854 52.200 53.050 0.008 0.000 0.937 133 N CB 1.590 40.083 38.487 0.009 0.000 1.122 133 N HN 0.405 nan 8.380 nan 0.000 0.499 134 K N 1.766 122.167 120.400 0.002 0.000 2.344 134 K HA 0.017 4.369 4.320 0.054 0.000 0.260 134 K C -1.321 175.279 176.600 0.001 0.000 0.988 134 K CA -0.942 55.343 56.287 -0.002 0.000 0.909 134 K CB 0.451 32.949 32.500 -0.004 0.000 0.968 134 K HN 0.241 nan 8.250 nan 0.000 0.505 135 P HA -0.188 nan 4.420 nan 0.000 0.218 135 P C 0.289 177.591 177.300 0.004 0.000 1.146 135 P CA 1.462 64.564 63.100 0.004 0.000 0.813 135 P CB 0.034 31.735 31.700 0.003 0.000 0.778 136 D N -2.251 118.150 120.400 0.002 0.000 2.319 136 D HA 0.131 4.803 4.640 0.054 0.000 0.230 136 D C 1.392 177.695 176.300 0.004 0.000 1.094 136 D CA 0.382 54.383 54.000 0.002 0.000 0.856 136 D CB -0.914 39.886 40.800 0.000 0.000 0.915 136 D HN 0.209 nan 8.370 nan 0.000 0.517 137 G N 0.072 108.875 108.800 0.005 0.000 2.225 137 G HA2 -0.331 3.662 3.960 0.054 0.000 0.254 137 G HA3 -0.331 3.662 3.960 0.054 0.000 0.254 137 G C 0.336 175.241 174.900 0.007 0.000 0.988 137 G CA 0.041 45.145 45.100 0.007 0.000 0.625 137 G HN 0.451 nan 8.290 nan 0.000 0.527 138 K N 0.768 121.171 120.400 0.006 0.000 2.472 138 K HA 0.204 4.556 4.320 0.054 0.000 0.280 138 K C 0.273 176.878 176.600 0.010 0.000 1.028 138 K CA 0.231 56.523 56.287 0.007 0.000 1.045 138 K CB 0.457 32.959 32.500 0.004 0.000 0.902 138 K HN 0.130 nan 8.250 nan 0.000 0.478 139 K N 3.907 124.315 120.400 0.013 0.000 2.231 139 K HA 0.083 4.435 4.320 0.054 0.000 0.275 139 K C -0.528 176.084 176.600 0.020 0.000 1.105 139 K CA -0.483 55.814 56.287 0.017 0.000 0.931 139 K CB 0.335 32.845 32.500 0.018 0.000 1.296 139 K HN 0.371 nan 8.250 nan 0.000 0.446 140 V N 0.776 120.703 119.914 0.021 0.000 2.973 140 V HA 0.861 5.014 4.120 0.054 0.000 0.314 140 V C -0.094 176.024 176.094 0.039 0.000 1.066 140 V CA -1.122 61.193 62.300 0.025 0.000 1.021 140 V CB 1.554 33.387 31.823 0.017 0.000 1.076 140 V HN 0.639 nan 8.190 nan 0.000 0.462 141 A N 2.262 125.108 122.820 0.044 0.000 2.304 141 A HA 0.791 5.143 4.320 0.054 0.000 0.323 141 A C -0.503 177.130 177.584 0.082 0.000 1.195 141 A CA -0.627 51.449 52.037 0.065 0.000 0.826 141 A CB 1.221 20.253 19.000 0.054 0.000 1.184 141 A HN 1.219 nan 8.150 nan 0.000 0.496 142 V N 3.294 123.285 119.914 0.129 0.000 2.370 142 V HA 0.434 4.587 4.120 0.054 0.000 0.283 142 V C -0.540 175.678 176.094 0.206 0.000 1.023 142 V CA -0.514 61.869 62.300 0.139 0.000 0.857 142 V CB 1.058 32.952 31.823 0.118 0.000 0.985 142 V HN 0.785 nan 8.190 nan 0.000 0.443 143 L N 6.699 128.024 121.223 0.170 0.000 2.313 143 L HA 0.610 4.983 4.340 0.054 0.000 0.283 143 L C -0.688 176.321 176.870 0.232 0.000 1.013 143 L CA -0.100 54.867 54.840 0.212 0.000 0.816 143 L CB 1.330 43.495 42.059 0.177 0.000 1.236 143 L HN 0.547 nan 8.230 nan 0.000 0.419 144 L N 6.306 127.732 121.223 0.339 0.000 2.272 144 L HA 0.502 4.874 4.340 0.054 0.000 0.289 144 L C -0.312 176.822 176.870 0.440 0.000 1.032 144 L CA -0.187 54.871 54.840 0.363 0.000 0.810 144 L CB 1.274 43.635 42.059 0.502 0.000 1.205 144 L HN 0.646 nan 8.230 nan 0.000 0.422 145 M N 3.520 123.262 119.600 0.238 0.000 2.364 145 M HA 0.331 4.843 4.480 0.054 0.000 0.334 145 M C -0.801 175.496 176.300 -0.006 0.000 1.107 145 M CA -0.475 54.954 55.300 0.216 0.000 0.988 145 M CB 2.230 34.939 32.600 0.181 0.000 1.673 145 M HN 0.413 nan 8.290 nan 0.000 0.441 146 D N 2.229 122.625 120.400 -0.007 0.000 2.344 146 D HA 0.317 4.989 4.640 0.054 0.000 0.239 146 D C -1.327 174.983 176.300 0.017 0.000 1.064 146 D CA -0.123 53.776 54.000 -0.169 0.000 0.829 146 D CB 1.625 42.227 40.800 -0.330 0.000 1.129 146 D HN 0.508 nan 8.370 nan 0.000 0.506 147 T N 4.550 119.100 114.554 -0.008 0.000 2.842 147 T HA 0.258 4.640 4.350 0.054 0.000 0.308 147 T C -0.082 174.593 174.700 -0.042 0.000 1.041 147 T CA -0.610 61.510 62.100 0.035 0.000 0.964 147 T CB 1.230 70.155 68.868 0.095 0.000 0.972 147 T HN 0.288 nan 8.240 nan 0.000 0.460 148 Q N 1.717 121.468 119.800 -0.082 0.000 2.293 148 Q HA 0.711 5.083 4.340 0.054 0.000 0.261 148 Q C -0.064 175.696 176.000 -0.399 0.000 0.960 148 Q CA -0.811 54.786 55.803 -0.344 0.000 0.882 148 Q CB 2.433 31.041 28.738 -0.217 0.000 1.275 148 Q HN 0.862 nan 8.270 nan 0.000 0.445 149 G N 0.460 108.858 108.800 -0.671 0.000 2.601 149 G HA2 0.381 4.373 3.960 0.054 0.000 0.291 149 G HA3 0.381 4.373 3.960 0.054 0.000 0.291 149 G C -1.435 173.281 174.900 -0.306 0.000 1.456 149 G CA -0.435 44.505 45.100 -0.268 0.000 0.804 149 G HN 0.383 nan 8.290 nan 0.000 0.499 150 T N -1.181 113.443 114.554 0.116 0.000 2.895 150 T HA 0.640 5.022 4.350 0.054 0.000 0.283 150 T C -0.575 174.465 174.700 0.566 0.000 1.014 150 T CA -0.580 61.651 62.100 0.218 0.000 1.037 150 T CB 0.844 69.876 68.868 0.273 0.000 1.006 150 T HN 0.293 nan 8.240 nan 0.000 0.468 151 F N 2.287 122.234 119.950 -0.006 0.000 2.735 151 F HA 0.347 4.905 4.527 0.052 0.000 0.304 151 F C 1.180 177.059 175.800 0.132 0.000 1.119 151 F CA -1.106 56.929 58.000 0.059 0.000 1.280 151 F CB -0.112 38.829 39.000 -0.099 0.000 0.994 151 F HN 0.602 nan 8.300 nan 0.000 0.520 152 D N -0.112 120.441 120.400 0.254 0.000 2.355 152 D HA 0.059 4.731 4.640 0.054 0.000 0.233 152 D C 0.372 176.746 176.300 0.123 0.000 0.997 152 D CA 1.062 55.163 54.000 0.168 0.000 0.920 152 D CB 0.495 41.371 40.800 0.126 0.000 1.063 152 D HN -0.062 nan 8.370 nan 0.000 0.465 153 S N 1.457 117.224 115.700 0.111 0.000 2.525 153 S HA 0.132 4.634 4.470 0.054 0.000 0.290 153 S C 1.050 175.700 174.600 0.084 0.000 1.152 153 S CA -0.760 57.491 58.200 0.085 0.000 1.072 153 S CB 1.843 65.090 63.200 0.078 0.000 1.027 153 S HN 0.271 nan 8.310 nan 0.000 0.500 154 Q N 2.589 122.428 119.800 0.064 0.000 2.014 154 Q HA -0.150 4.222 4.340 0.054 0.000 0.207 154 Q C 1.478 177.540 176.000 0.103 0.000 0.993 154 Q CA 2.329 58.168 55.803 0.060 0.000 0.850 154 Q CB -1.412 27.349 28.738 0.038 0.000 0.916 154 Q HN 0.561 nan 8.270 nan 0.000 0.417 155 S N 1.081 116.853 115.700 0.121 0.000 2.461 155 S HA -0.131 4.371 4.470 0.054 0.000 0.246 155 S C 1.841 176.569 174.600 0.214 0.000 1.007 155 S CA 1.860 60.185 58.200 0.208 0.000 0.976 155 S CB -0.512 62.785 63.200 0.161 0.000 0.763 155 S HN 0.820 nan 8.310 nan 0.000 0.508 156 T N -1.579 113.053 114.554 0.130 0.000 2.990 156 T HA 0.311 4.693 4.350 0.054 0.000 0.250 156 T C 1.525 176.279 174.700 0.089 0.000 1.041 156 T CA -0.087 62.072 62.100 0.098 0.000 1.010 156 T CB -0.228 68.704 68.868 0.108 0.000 1.003 156 T HN 0.195 nan 8.240 nan 0.000 0.499 157 L N 1.116 122.390 121.223 0.085 0.000 2.131 157 L HA 0.150 4.522 4.340 0.054 0.000 0.206 157 L C 2.991 179.872 176.870 0.018 0.000 1.087 157 L CA 0.797 55.662 54.840 0.042 0.000 0.767 157 L CB -0.337 41.730 42.059 0.013 0.000 0.917 157 L HN 0.166 nan 8.230 nan 0.000 0.441 158 R N 0.711 121.258 120.500 0.078 0.000 2.113 158 R HA -0.206 4.166 4.340 0.054 0.000 0.231 158 R C 1.772 178.130 176.300 0.097 0.000 1.129 158 R CA 1.941 58.120 56.100 0.132 0.000 0.915 158 R CB -1.670 28.805 30.300 0.292 0.000 0.837 158 R HN 0.484 nan 8.270 nan 0.000 0.430 159 D N 1.879 122.288 120.400 0.015 0.000 2.154 159 D HA -0.235 4.437 4.640 0.054 0.000 0.190 159 D C 1.993 178.220 176.300 -0.121 0.000 1.003 159 D CA 2.157 56.051 54.000 -0.177 0.000 0.849 159 D CB -0.645 39.945 40.800 -0.349 0.000 0.942 159 D HN 0.399 nan 8.370 nan 0.000 0.446 160 S N 1.809 117.471 115.700 -0.062 0.000 2.353 160 S HA -0.094 4.408 4.470 0.054 0.000 0.222 160 S C 2.407 176.947 174.600 -0.100 0.000 1.035 160 S CA 1.760 59.922 58.200 -0.064 0.000 1.025 160 S CB -0.792 62.366 63.200 -0.070 0.000 0.902 160 S HN 0.455 nan 8.310 nan 0.000 0.440 161 A N 1.789 124.550 122.820 -0.097 0.000 2.019 161 A HA -0.028 4.324 4.320 0.054 0.000 0.219 161 A C 2.531 180.109 177.584 -0.009 0.000 1.164 161 A CA 2.252 54.267 52.037 -0.038 0.000 0.644 161 A CB -1.589 17.377 19.000 -0.058 0.000 0.805 161 A HN 0.875 nan 8.150 nan 0.000 0.449 162 T N -3.551 110.985 114.554 -0.030 0.000 2.770 162 T HA -0.071 4.311 4.350 0.054 0.000 0.258 162 T C 1.731 176.285 174.700 -0.242 0.000 1.039 162 T CA 1.289 63.269 62.100 -0.201 0.000 1.143 162 T CB -0.855 68.091 68.868 0.129 0.000 0.866 162 T HN 0.041 nan 8.240 nan 0.000 0.428 163 V N 0.697 120.554 119.914 -0.094 0.000 2.282 163 V HA -0.087 4.066 4.120 0.054 0.000 0.249 163 V C 2.302 178.428 176.094 0.053 0.000 1.057 163 V CA 2.186 64.466 62.300 -0.033 0.000 1.032 163 V CB -0.923 30.890 31.823 -0.018 0.000 0.645 163 V HN 0.543 nan 8.190 nan 0.000 0.447 164 F N 0.927 120.824 119.950 -0.089 0.000 2.102 164 F HA -0.104 4.454 4.527 0.052 0.000 0.298 164 F C 2.186 178.021 175.800 0.060 0.000 1.105 164 F CA 1.303 59.282 58.000 -0.034 0.000 1.239 164 F CB -1.008 37.929 39.000 -0.105 0.000 0.991 164 F HN 0.147 nan 8.300 nan 0.000 0.474 165 A N 0.921 123.774 122.820 0.057 0.000 1.842 165 A HA -0.215 4.138 4.320 0.054 0.000 0.217 165 A C 2.364 179.866 177.584 -0.136 0.000 1.206 165 A CA 2.212 54.320 52.037 0.118 0.000 0.630 165 A CB -1.390 17.647 19.000 0.063 0.000 0.839 165 A HN 0.439 nan 8.150 nan 0.000 0.447 166 L N -0.652 120.442 121.223 -0.216 0.000 1.976 166 L HA -0.303 4.070 4.340 0.054 0.000 0.223 166 L C 2.896 179.646 176.870 -0.200 0.000 1.081 166 L CA 1.997 56.715 54.840 -0.203 0.000 0.784 166 L CB -0.859 41.135 42.059 -0.109 0.000 0.896 166 L HN 0.547 nan 8.230 nan 0.000 0.438 167 S N -0.892 114.730 115.700 -0.129 0.000 2.378 167 S HA -0.286 4.216 4.470 0.054 0.000 0.229 167 S C 1.930 176.401 174.600 -0.214 0.000 1.052 167 S CA 2.430 60.566 58.200 -0.107 0.000 1.084 167 S CB -0.399 62.790 63.200 -0.018 0.000 0.950 167 S HN 0.539 nan 8.310 nan 0.000 0.440 168 T N 2.588 116.914 114.554 -0.380 0.000 2.821 168 T HA -0.000 4.382 4.350 0.054 0.000 0.267 168 T C 1.930 176.428 174.700 -0.336 0.000 1.046 168 T CA 1.418 63.210 62.100 -0.512 0.000 1.139 168 T CB -0.240 67.988 68.868 -1.066 0.000 0.871 168 T HN 0.350 nan 8.240 nan 0.000 0.454 169 M N 0.351 119.766 119.600 -0.310 0.000 2.086 169 M HA 0.011 4.523 4.480 0.054 0.000 0.261 169 M C 2.301 178.522 176.300 -0.131 0.000 1.067 169 M CA 1.538 56.704 55.300 -0.222 0.000 1.116 169 M CB -0.953 31.289 32.600 -0.596 0.000 1.348 169 M HN 0.255 nan 8.290 nan 0.000 0.407 170 I N 0.139 120.605 120.570 -0.175 0.000 2.233 170 I HA -0.129 4.074 4.170 0.054 0.000 0.243 170 I C 1.410 177.449 176.117 -0.129 0.000 1.093 170 I CA 0.325 61.519 61.300 -0.178 0.000 1.380 170 I CB -0.142 37.640 38.000 -0.364 0.000 1.067 170 I HN 0.222 nan 8.210 nan 0.000 0.413 171 S N 0.305 115.940 115.700 -0.109 0.000 2.560 171 S HA 0.019 4.521 4.470 0.054 0.000 0.284 171 S C 1.293 175.858 174.600 -0.060 0.000 1.327 171 S CA -0.006 58.153 58.200 -0.068 0.000 1.055 171 S CB 1.032 64.186 63.200 -0.076 0.000 0.868 171 S HN 0.384 nan 8.310 nan 0.000 0.506 172 S N 2.829 118.501 115.700 -0.047 0.000 2.425 172 S HA 0.216 4.718 4.470 0.054 0.000 0.225 172 S C 0.444 175.023 174.600 -0.035 0.000 1.024 172 S CA -0.066 58.110 58.200 -0.040 0.000 0.951 172 S CB -0.628 62.545 63.200 -0.044 0.000 0.796 172 S HN 0.756 nan 8.310 nan 0.000 0.498 173 I N 1.673 122.214 120.570 -0.050 0.000 2.439 173 I HA 0.410 4.612 4.170 0.054 0.000 0.285 173 I C -0.928 175.142 176.117 -0.079 0.000 1.021 173 I CA -0.558 60.700 61.300 -0.070 0.000 1.091 173 I CB 2.040 39.984 38.000 -0.094 0.000 1.242 173 I HN 0.057 nan 8.210 nan 0.000 0.439 174 Q N 6.192 125.931 119.800 -0.102 0.000 2.368 174 Q HA 0.434 4.807 4.340 0.054 0.000 0.263 174 Q C -1.253 174.681 176.000 -0.109 0.000 1.009 174 Q CA -0.532 55.199 55.803 -0.120 0.000 0.818 174 Q CB 1.856 30.470 28.738 -0.207 0.000 1.239 174 Q HN 0.548 nan 8.270 nan 0.000 0.464 175 V N 5.617 125.501 119.914 -0.051 0.000 2.350 175 V HA 0.448 4.600 4.120 0.054 0.000 0.276 175 V C -1.542 174.599 176.094 0.078 0.000 1.028 175 V CA -0.470 61.822 62.300 -0.013 0.000 0.860 175 V CB 0.710 32.524 31.823 -0.015 0.000 0.990 175 V HN 0.886 nan 8.190 nan 0.000 0.453 176 Y N 5.986 126.216 120.300 -0.117 0.000 2.404 176 Y HA 0.444 5.025 4.550 0.051 0.000 0.344 176 Y C 0.439 176.321 175.900 -0.029 0.000 0.970 176 Y CA -0.587 57.467 58.100 -0.076 0.000 1.180 176 Y CB 1.028 39.352 38.460 -0.227 0.000 1.138 176 Y HN 0.874 nan 8.280 nan 0.000 0.510 177 N N 7.047 125.730 118.700 -0.030 0.000 2.645 177 N HA 0.284 5.056 4.740 0.054 0.000 0.233 177 N C -1.491 173.882 175.510 -0.228 0.000 1.058 177 N CA -0.218 52.771 53.050 -0.102 0.000 0.942 177 N CB 0.338 38.783 38.487 -0.070 0.000 1.210 177 N HN 0.599 nan 8.380 nan 0.000 0.512 178 L N 0.795 121.894 121.223 -0.207 0.000 2.365 178 L HA 0.451 4.823 4.340 0.054 0.000 0.267 178 L C 1.317 178.136 176.870 -0.085 0.000 1.033 178 L CA -0.677 54.041 54.840 -0.203 0.000 0.802 178 L CB 1.342 43.313 42.059 -0.147 0.000 1.267 178 L HN 0.393 nan 8.230 nan 0.000 0.457 179 S N -0.438 115.224 115.700 -0.064 0.000 2.315 179 S HA -0.054 4.448 4.470 0.054 0.000 0.211 179 S C 1.278 175.895 174.600 0.030 0.000 1.029 179 S CA 1.012 59.193 58.200 -0.031 0.000 0.956 179 S CB 0.158 63.332 63.200 -0.043 0.000 0.918 179 S HN 0.725 nan 8.310 nan 0.000 0.470 180 Q N -0.318 119.523 119.800 0.069 0.000 2.185 180 Q HA 0.391 4.763 4.340 0.054 0.000 0.234 180 Q C -0.820 175.322 176.000 0.236 0.000 0.819 180 Q CA -0.190 55.690 55.803 0.129 0.000 0.961 180 Q CB 0.855 29.646 28.738 0.088 0.000 1.140 180 Q HN 0.480 nan 8.270 nan 0.000 0.492 181 N N -1.695 117.137 118.700 0.220 0.000 3.452 181 N HA 0.055 4.828 4.740 0.054 0.000 0.231 181 N C -1.796 173.860 175.510 0.244 0.000 1.264 181 N CA -0.416 52.826 53.050 0.321 0.000 0.928 181 N CB 1.294 39.963 38.487 0.304 0.000 1.547 181 N HN -0.186 nan 8.380 nan 0.000 0.509 182 V N 3.125 123.217 119.914 0.297 0.000 2.381 182 V HA 0.207 4.359 4.120 0.054 0.000 0.257 182 V C 0.311 176.463 176.094 0.097 0.000 1.057 182 V CA -0.030 62.343 62.300 0.122 0.000 1.013 182 V CB -0.257 31.512 31.823 -0.089 0.000 1.069 182 V HN 0.497 nan 8.190 nan 0.000 0.484 183 Q N 3.446 123.310 119.800 0.107 0.000 2.214 183 Q HA 0.368 4.740 4.340 0.054 0.000 0.251 183 Q C 0.596 176.659 176.000 0.105 0.000 0.936 183 Q CA -0.873 54.989 55.803 0.098 0.000 0.894 183 Q CB 1.543 30.340 28.738 0.099 0.000 1.252 183 Q HN 0.501 nan 8.270 nan 0.000 0.448 184 E N 1.970 122.221 120.200 0.085 0.000 2.108 184 E HA -0.254 4.128 4.350 0.054 0.000 0.203 184 E C 1.232 177.899 176.600 0.111 0.000 1.022 184 E CA 1.914 58.366 56.400 0.087 0.000 0.823 184 E CB -0.182 29.561 29.700 0.072 0.000 0.744 184 E HN 0.675 nan 8.360 nan 0.000 0.456 185 D N 0.882 121.356 120.400 0.122 0.000 2.219 185 D HA -0.139 4.533 4.640 0.054 0.000 0.205 185 D C 1.288 177.761 176.300 0.288 0.000 0.970 185 D CA 0.670 54.762 54.000 0.153 0.000 0.851 185 D CB -0.384 40.507 40.800 0.152 0.000 0.943 185 D HN 0.144 nan 8.370 nan 0.000 0.488 186 D N 0.841 121.408 120.400 0.277 0.000 2.117 186 D HA -0.046 4.626 4.640 0.054 0.000 0.198 186 D C 2.366 178.962 176.300 0.493 0.000 0.982 186 D CA 0.402 54.624 54.000 0.370 0.000 0.828 186 D CB -0.166 40.763 40.800 0.214 0.000 0.967 186 D HN 0.255 nan 8.370 nan 0.000 0.464 187 L N 0.744 122.164 121.223 0.330 0.000 2.201 187 L HA -0.136 4.237 4.340 0.054 0.000 0.212 187 L C 2.486 179.474 176.870 0.196 0.000 1.105 187 L CA 0.589 55.598 54.840 0.282 0.000 0.775 187 L CB -0.226 41.928 42.059 0.159 0.000 0.913 187 L HN -0.037 nan 8.230 nan 0.000 0.440 188 Q N -0.011 119.867 119.800 0.131 0.000 2.135 188 Q HA -0.235 4.137 4.340 0.054 0.000 0.204 188 Q C 2.020 177.945 176.000 -0.124 0.000 0.981 188 Q CA 1.740 57.523 55.803 -0.034 0.000 0.856 188 Q CB -0.362 28.292 28.738 -0.140 0.000 0.902 188 Q HN 0.605 nan 8.270 nan 0.000 0.425 189 H N -0.808 118.240 119.070 -0.036 0.000 2.545 189 H HA -0.059 4.529 4.556 0.053 0.000 0.282 189 H C 1.353 176.592 175.328 -0.148 0.000 1.020 189 H CA 0.398 56.356 56.048 -0.151 0.000 1.243 189 H CB 0.176 29.736 29.762 -0.337 0.000 1.377 189 H HN 0.054 nan 8.280 nan 0.000 0.581 190 L N 0.056 121.315 121.223 0.059 0.000 2.341 190 L HA -0.047 4.325 4.340 0.054 0.000 0.214 190 L C 2.375 179.176 176.870 -0.114 0.000 1.115 190 L CA 1.013 55.872 54.840 0.032 0.000 0.820 190 L CB -0.777 41.422 42.059 0.233 0.000 0.944 190 L HN 0.233 nan 8.230 nan 0.000 0.452 191 Q N 0.458 120.194 119.800 -0.106 0.000 2.133 191 Q HA -0.233 4.140 4.340 0.054 0.000 0.208 191 Q C 2.080 178.003 176.000 -0.128 0.000 0.991 191 Q CA 2.043 57.795 55.803 -0.085 0.000 0.867 191 Q CB -0.385 28.298 28.738 -0.092 0.000 0.911 191 Q HN 0.551 nan 8.270 nan 0.000 0.417 192 L N -1.106 119.941 121.223 -0.294 0.000 2.127 192 L HA -0.122 4.250 4.340 0.054 0.000 0.211 192 L C 1.933 178.738 176.870 -0.108 0.000 1.089 192 L CA 1.102 55.785 54.840 -0.262 0.000 0.757 192 L CB -0.767 41.059 42.059 -0.388 0.000 0.899 192 L HN 0.115 nan 8.230 nan 0.000 0.434 193 F N 0.585 120.573 119.950 0.063 0.000 2.118 193 F HA -0.108 4.451 4.527 0.054 0.000 0.293 193 F C 2.973 178.890 175.800 0.195 0.000 1.102 193 F CA 1.115 59.189 58.000 0.124 0.000 1.247 193 F CB -1.846 37.088 39.000 -0.109 0.000 1.017 193 F HN 0.156 nan 8.300 nan 0.000 0.475 194 T N -0.931 113.801 114.554 0.297 0.000 2.649 194 T HA -0.295 4.088 4.350 0.054 0.000 0.268 194 T C 1.637 176.393 174.700 0.094 0.000 1.036 194 T CA 1.944 64.153 62.100 0.182 0.000 1.157 194 T CB -0.866 68.077 68.868 0.125 0.000 0.861 194 T HN 0.419 nan 8.240 nan 0.000 0.445 195 E N 0.320 120.570 120.200 0.084 0.000 2.058 195 E HA -0.161 4.221 4.350 0.054 0.000 0.194 195 E C 2.034 178.685 176.600 0.086 0.000 0.997 195 E CA 1.658 58.086 56.400 0.046 0.000 0.801 195 E CB -0.411 29.320 29.700 0.052 0.000 0.746 195 E HN 0.800 nan 8.360 nan 0.000 0.450 196 Y N 1.593 121.937 120.300 0.072 0.000 2.220 196 Y HA -0.078 4.504 4.550 0.053 0.000 0.291 196 Y C 2.273 178.194 175.900 0.035 0.000 1.129 196 Y CA 1.591 59.733 58.100 0.069 0.000 1.161 196 Y CB -0.599 37.945 38.460 0.141 0.000 0.997 196 Y HN -0.024 nan 8.280 nan 0.000 0.522 197 G N 0.795 109.572 108.800 -0.038 0.000 2.679 197 G HA2 -0.382 3.610 3.960 0.054 0.000 0.217 197 G HA3 -0.382 3.610 3.960 0.054 0.000 0.217 197 G C 1.735 176.468 174.900 -0.278 0.000 1.267 197 G CA 1.261 46.245 45.100 -0.192 0.000 0.799 197 G HN 0.415 nan 8.290 nan 0.000 0.606 198 R N -0.626 119.786 120.500 -0.147 0.000 2.178 198 R HA -0.110 4.262 4.340 0.054 0.000 0.257 198 R C 2.540 178.708 176.300 -0.220 0.000 1.163 198 R CA 1.390 57.388 56.100 -0.170 0.000 0.981 198 R CB -0.369 29.812 30.300 -0.198 0.000 0.878 198 R HN 0.347 nan 8.270 nan 0.000 0.454 199 L N -0.328 120.749 121.223 -0.243 0.000 2.005 199 L HA -0.101 4.271 4.340 0.054 0.000 0.207 199 L C 2.384 179.053 176.870 -0.335 0.000 1.072 199 L CA 1.922 56.615 54.840 -0.246 0.000 0.744 199 L CB -1.116 40.838 42.059 -0.175 0.000 0.895 199 L HN 0.277 nan 8.230 nan 0.000 0.433 200 A N -0.453 122.048 122.820 -0.532 0.000 1.940 200 A HA -0.303 4.050 4.320 0.054 0.000 0.219 200 A C 2.301 179.649 177.584 -0.394 0.000 1.176 200 A CA 2.100 53.814 52.037 -0.539 0.000 0.631 200 A CB -0.562 17.901 19.000 -0.895 0.000 0.814 200 A HN 0.537 nan 8.150 nan 0.000 0.446 201 M N -0.623 118.757 119.600 -0.367 0.000 2.175 201 M HA -0.162 4.351 4.480 0.054 0.000 0.264 201 M C 1.867 177.948 176.300 -0.365 0.000 1.063 201 M CA 1.930 57.052 55.300 -0.296 0.000 1.119 201 M CB -0.223 32.246 32.600 -0.218 0.000 1.377 201 M HN 0.523 nan 8.290 nan 0.000 0.415 202 E N -0.225 119.750 120.200 -0.375 0.000 2.106 202 E HA -0.204 4.178 4.350 0.054 0.000 0.192 202 E C 1.936 178.178 176.600 -0.596 0.000 0.984 202 E CA 1.040 57.147 56.400 -0.489 0.000 0.806 202 E CB -0.097 29.412 29.700 -0.320 0.000 0.750 202 E HN 0.579 nan 8.360 nan 0.000 0.458 203 E N -0.016 119.961 120.200 -0.371 0.000 2.170 203 E HA -0.096 4.286 4.350 0.054 0.000 0.191 203 E C 2.111 178.618 176.600 -0.155 0.000 0.981 203 E CA 1.347 57.603 56.400 -0.240 0.000 0.830 203 E CB 0.242 29.836 29.700 -0.177 0.000 0.775 203 E HN 0.238 nan 8.360 nan 0.000 0.470 204 T N -2.808 111.640 114.554 -0.178 0.000 3.037 204 T HA -0.014 4.368 4.350 0.054 0.000 0.251 204 T C 0.765 175.527 174.700 0.102 0.000 1.079 204 T CA 0.081 62.156 62.100 -0.041 0.000 1.067 204 T CB -0.204 68.610 68.868 -0.090 0.000 0.948 204 T HN 0.161 nan 8.240 nan 0.000 0.496 205 F N -0.068 119.830 119.950 -0.087 0.000 2.973 205 F HA -0.146 4.412 4.527 0.052 0.000 0.299 205 F C -0.039 175.720 175.800 -0.068 0.000 0.737 205 F CA 0.400 58.359 58.000 -0.068 0.000 1.151 205 F CB -1.939 37.029 39.000 -0.054 0.000 1.440 205 F HN 0.277 nan 8.300 nan 0.000 0.367 206 L N -0.639 120.597 121.223 0.022 0.000 2.354 206 L HA 0.452 4.825 4.340 0.054 0.000 0.264 206 L C 0.238 177.055 176.870 -0.088 0.000 1.008 206 L CA -1.204 53.625 54.840 -0.019 0.000 0.819 206 L CB 1.608 43.651 42.059 -0.027 0.000 1.339 206 L HN -0.196 nan 8.230 nan 0.000 0.420 207 K N 2.337 122.692 120.400 -0.075 0.000 2.401 207 K HA 0.105 4.457 4.320 0.054 0.000 0.278 207 K C -1.623 174.856 176.600 -0.202 0.000 1.018 207 K CA -1.166 55.054 56.287 -0.111 0.000 0.981 207 K CB 0.719 33.192 32.500 -0.045 0.000 0.933 207 K HN 0.364 nan 8.250 nan 0.000 0.477 208 P HA -0.058 nan 4.420 nan 0.000 0.224 208 P C -0.332 176.504 177.300 -0.774 0.000 1.157 208 P CA 1.018 63.754 63.100 -0.607 0.000 0.799 208 P CB 0.328 31.502 31.700 -0.877 0.000 0.809 209 F N -1.030 118.700 119.950 -0.367 0.000 2.538 209 F HA 0.445 5.003 4.527 0.052 0.000 0.325 209 F C 1.803 177.481 175.800 -0.204 0.000 1.066 209 F CA -0.852 56.893 58.000 -0.425 0.000 0.946 209 F CB 1.014 39.393 39.000 -1.036 0.000 1.199 209 F HN -0.319 nan 8.300 nan 0.000 0.473 210 Q N 0.353 120.227 119.800 0.124 0.000 1.596 210 Q HA 0.282 4.654 4.340 0.054 0.000 0.516 210 Q C -0.420 175.710 176.000 0.215 0.000 0.916 210 Q CA 0.483 56.354 55.803 0.113 0.000 0.888 210 Q CB 0.134 28.894 28.738 0.037 0.000 1.242 210 Q HN 0.672 nan 8.270 nan 0.000 0.383 211 S N 0.331 116.109 115.700 0.130 0.000 2.454 211 S HA 0.552 5.054 4.470 0.054 0.000 0.306 211 S C -1.305 173.284 174.600 -0.019 0.000 1.100 211 S CA -0.644 57.593 58.200 0.061 0.000 1.087 211 S CB 1.441 64.614 63.200 -0.044 0.000 1.019 211 S HN 0.305 nan 8.310 nan 0.000 0.480 212 L N 4.020 125.144 121.223 -0.165 0.000 2.356 212 L HA 0.690 5.062 4.340 0.054 0.000 0.277 212 L C -1.528 175.186 176.870 -0.260 0.000 0.996 212 L CA -0.408 54.193 54.840 -0.400 0.000 0.822 212 L CB 0.871 42.338 42.059 -0.987 0.000 1.256 212 L HN 0.676 nan 8.230 nan 0.000 0.413 213 I N 5.009 125.447 120.570 -0.220 0.000 2.436 213 I HA 0.325 4.527 4.170 0.054 0.000 0.289 213 I C -1.069 175.003 176.117 -0.074 0.000 1.010 213 I CA -0.385 60.891 61.300 -0.041 0.000 1.098 213 I CB 1.551 39.579 38.000 0.047 0.000 1.266 213 I HN 0.449 nan 8.210 nan 0.000 0.434 214 F N 6.633 126.678 119.950 0.157 0.000 2.413 214 F HA 0.267 4.823 4.527 0.048 0.000 0.359 214 F C 0.028 175.911 175.800 0.138 0.000 1.122 214 F CA -0.453 57.638 58.000 0.151 0.000 1.160 214 F CB 0.935 40.013 39.000 0.130 0.000 1.146 214 F HN 0.256 nan 8.300 nan 0.000 0.514 215 L N 6.387 127.745 121.223 0.225 0.000 2.314 215 L HA 0.425 4.797 4.340 0.054 0.000 0.275 215 L C -0.649 176.289 176.870 0.115 0.000 1.068 215 L CA -0.537 54.404 54.840 0.167 0.000 0.894 215 L CB 0.387 42.504 42.059 0.098 0.000 1.275 215 L HN 0.257 nan 8.230 nan 0.000 0.432 216 V N 6.329 126.307 119.914 0.106 0.000 2.439 216 V HA 0.206 4.358 4.120 0.054 0.000 0.271 216 V C 1.516 177.655 176.094 0.075 0.000 1.040 216 V CA -0.386 61.958 62.300 0.073 0.000 1.002 216 V CB 0.536 32.354 31.823 -0.008 0.000 1.000 216 V HN 0.680 nan 8.190 nan 0.000 0.477 217 R N 2.395 122.932 120.500 0.063 0.000 2.062 217 R HA 0.026 4.398 4.340 0.054 0.000 0.229 217 R C 0.295 176.615 176.300 0.034 0.000 1.128 217 R CA 1.042 57.169 56.100 0.044 0.000 0.960 217 R CB 0.011 30.311 30.300 0.001 0.000 0.855 217 R HN 0.665 nan 8.270 nan 0.000 0.432 218 D N -0.276 120.140 120.400 0.027 0.000 2.517 218 D HA 0.030 4.703 4.640 0.054 0.000 0.301 218 D C -0.652 175.693 176.300 0.076 0.000 1.202 218 D CA -0.226 53.771 54.000 -0.005 0.000 0.910 218 D CB 0.007 40.731 40.800 -0.126 0.000 1.021 218 D HN 0.149 nan 8.370 nan 0.000 0.499 219 W N 1.363 122.605 121.300 -0.096 0.000 2.251 219 W HA 0.042 4.740 4.660 0.065 0.000 0.327 219 W C -0.331 176.191 176.519 0.005 0.000 1.361 219 W CA 0.293 57.621 57.345 -0.029 0.000 1.234 219 W CB 0.791 30.248 29.460 -0.004 0.000 1.212 219 W HN 0.018 nan 8.180 nan 0.000 0.557 220 S N 5.866 121.032 115.700 -0.889 0.000 2.977 220 S HA 0.211 4.713 4.470 0.054 0.000 0.250 220 S C -0.890 172.755 174.600 -1.592 0.000 1.005 220 S CA -0.298 57.341 58.200 -0.935 0.000 1.081 220 S CB -0.315 62.358 63.200 -0.879 0.000 1.018 220 S HN 0.397 nan 8.310 nan 0.000 0.539 221 F N 0.699 119.992 119.950 -1.094 0.000 2.664 221 F HA 0.356 4.914 4.527 0.052 0.000 0.353 221 F C -2.591 172.878 175.800 -0.552 0.000 1.498 221 F CA -1.667 55.640 58.000 -1.154 0.000 1.109 221 F CB 1.003 39.305 39.000 -1.164 0.000 1.728 221 F HN -0.052 nan 8.300 nan 0.000 0.580 222 P HA -0.129 nan 4.420 nan 0.000 0.230 222 P C 1.125 178.406 177.300 -0.032 0.000 1.158 222 P CA 1.168 64.212 63.100 -0.094 0.000 0.769 222 P CB -0.271 31.190 31.700 -0.400 0.000 0.807 223 Y N -1.745 118.560 120.300 0.009 0.000 2.544 223 Y HA 0.238 4.821 4.550 0.055 0.000 0.286 223 Y C 1.752 177.631 175.900 -0.036 0.000 1.141 223 Y CA 0.293 58.380 58.100 -0.020 0.000 1.299 223 Y CB -0.989 37.455 38.460 -0.025 0.000 1.030 223 Y HN -0.045 nan 8.280 nan 0.000 0.543 224 E N -0.326 119.714 120.200 -0.268 0.000 2.244 224 E HA 0.190 4.573 4.350 0.054 0.000 0.196 224 E C -0.841 175.353 176.600 -0.677 0.000 0.939 224 E CA 0.289 56.455 56.400 -0.390 0.000 0.884 224 E CB 0.378 29.859 29.700 -0.366 0.000 0.850 224 E HN 0.259 nan 8.360 nan 0.000 0.481 225 F N -0.212 119.855 119.950 0.196 0.000 2.608 225 F HA 0.283 4.841 4.527 0.051 0.000 0.309 225 F C -0.069 175.751 175.800 0.034 0.000 1.103 225 F CA -0.855 57.195 58.000 0.084 0.000 0.954 225 F CB 1.933 40.928 39.000 -0.008 0.000 1.267 225 F HN -0.319 nan 8.300 nan 0.000 0.444 226 S N 0.913 116.667 115.700 0.089 0.000 2.617 226 S HA 0.419 4.921 4.470 0.054 0.000 0.269 226 S C -0.678 173.852 174.600 -0.116 0.000 1.292 226 S CA -0.509 57.650 58.200 -0.069 0.000 1.010 226 S CB 0.409 63.554 63.200 -0.092 0.000 0.944 226 S HN 0.291 nan 8.310 nan 0.000 0.536 227 Y N 1.315 121.533 120.300 -0.136 0.000 2.459 227 Y HA 0.418 4.998 4.550 0.050 0.000 0.349 227 Y C 1.451 177.028 175.900 -0.538 0.000 1.266 227 Y CA 0.404 58.323 58.100 -0.301 0.000 1.483 227 Y CB -0.669 37.695 38.460 -0.160 0.000 1.362 227 Y HN 1.012 nan 8.280 nan 0.000 0.628 228 G N -0.208 108.079 108.800 -0.855 0.000 2.681 228 G HA2 0.054 4.046 3.960 0.054 0.000 0.220 228 G HA3 0.054 4.046 3.960 0.054 0.000 0.220 228 G C 0.683 174.747 174.900 -1.392 0.000 1.353 228 G CA 0.209 44.322 45.100 -1.644 0.000 0.872 228 G HN 1.088 nan 8.290 nan 0.000 0.557 229 A N -0.903 121.324 122.820 -0.988 0.000 1.874 229 A HA 0.307 4.660 4.320 0.054 0.000 0.214 229 A C 1.265 178.716 177.584 -0.222 0.000 1.189 229 A CA 2.091 53.838 52.037 -0.483 0.000 0.615 229 A CB -0.362 18.460 19.000 -0.298 0.000 0.830 229 A HN 0.880 nan 8.150 nan 0.000 0.443 230 D N -0.932 119.360 120.400 -0.180 0.000 2.346 230 D HA 0.415 5.087 4.640 0.054 0.000 0.260 230 D C 1.058 177.279 176.300 -0.131 0.000 1.252 230 D CA 1.542 55.486 54.000 -0.094 0.000 0.895 230 D CB 0.451 41.216 40.800 -0.059 0.000 1.097 230 D HN 0.492 nan 8.370 nan 0.000 0.489 231 G N 2.766 111.512 108.800 -0.091 0.000 2.604 231 G HA2 -0.260 3.733 3.960 0.054 0.000 0.205 231 G HA3 -0.260 3.733 3.960 0.054 0.000 0.205 231 G C 1.373 176.147 174.900 -0.210 0.000 1.186 231 G CA 0.361 45.417 45.100 -0.072 0.000 0.753 231 G HN 0.674 nan 8.290 nan 0.000 0.526 232 G N 1.210 109.824 108.800 -0.310 0.000 2.475 232 G HA2 0.168 4.160 3.960 0.054 0.000 0.220 232 G HA3 0.168 4.160 3.960 0.054 0.000 0.220 232 G C 1.925 176.731 174.900 -0.156 0.000 1.125 232 G CA 3.035 47.950 45.100 -0.308 0.000 0.755 232 G HN 1.699 nan 8.290 nan 0.000 0.565 233 A N 0.874 123.629 122.820 -0.108 0.000 1.935 233 A HA 0.137 4.489 4.320 0.054 0.000 0.214 233 A C 2.286 179.802 177.584 -0.114 0.000 1.178 233 A CA 1.531 53.536 52.037 -0.054 0.000 0.640 233 A CB -0.161 18.847 19.000 0.013 0.000 0.825 233 A HN 0.387 nan 8.150 nan 0.000 0.447 234 K N -1.112 119.210 120.400 -0.129 0.000 2.148 234 K HA -0.103 4.249 4.320 0.054 0.000 0.204 234 K C 1.740 178.042 176.600 -0.496 0.000 1.050 234 K CA 1.407 57.605 56.287 -0.148 0.000 0.942 234 K CB -0.380 32.171 32.500 0.084 0.000 0.724 234 K HN 0.457 nan 8.250 nan 0.000 0.446 235 F N 2.230 121.581 119.950 -0.999 0.000 2.113 235 F HA -0.132 4.424 4.527 0.048 0.000 0.297 235 F C 1.937 177.384 175.800 -0.589 0.000 1.103 235 F CA 0.935 58.189 58.000 -1.244 0.000 1.248 235 F CB -0.330 37.974 39.000 -1.161 0.000 0.999 235 F HN -0.118 nan 8.300 nan 0.000 0.475 236 L N 0.476 121.396 121.223 -0.504 0.000 2.362 236 L HA -0.108 4.264 4.340 0.054 0.000 0.219 236 L C 2.229 178.874 176.870 -0.375 0.000 1.134 236 L CA 1.537 56.086 54.840 -0.486 0.000 0.807 236 L CB -0.804 41.130 42.059 -0.209 0.000 0.927 236 L HN 0.315 nan 8.230 nan 0.000 0.447 237 E N -0.903 119.121 120.200 -0.293 0.000 2.086 237 E HA -0.150 4.232 4.350 0.054 0.000 0.190 237 E C 1.851 178.342 176.600 -0.182 0.000 0.975 237 E CA 0.435 56.739 56.400 -0.159 0.000 0.813 237 E CB 0.196 29.843 29.700 -0.090 0.000 0.768 237 E HN 0.401 nan 8.360 nan 0.000 0.457 238 K N 0.587 120.834 120.400 -0.255 0.000 2.026 238 K HA -0.113 4.239 4.320 0.054 0.000 0.208 238 K C 2.111 178.544 176.600 -0.279 0.000 1.048 238 K CA 0.832 56.995 56.287 -0.207 0.000 0.929 238 K CB -0.190 32.229 32.500 -0.134 0.000 0.713 238 K HN 0.036 nan 8.250 nan 0.000 0.439 239 R N 0.790 120.984 120.500 -0.510 0.000 2.115 239 R HA 0.019 4.392 4.340 0.054 0.000 0.230 239 R C 2.265 178.388 176.300 -0.296 0.000 1.111 239 R CA 0.781 56.595 56.100 -0.476 0.000 0.976 239 R CB -0.474 29.358 30.300 -0.779 0.000 0.870 239 R HN 0.253 nan 8.270 nan 0.000 0.445 240 L N 0.609 121.668 121.223 -0.273 0.000 2.529 240 L HA 0.068 4.440 4.340 0.054 0.000 0.223 240 L C 0.772 177.591 176.870 -0.084 0.000 1.113 240 L CA -0.039 54.696 54.840 -0.175 0.000 0.861 240 L CB -0.161 41.792 42.059 -0.177 0.000 1.012 240 L HN -0.097 nan 8.230 nan 0.000 0.461 241 K N 1.889 122.247 120.400 -0.070 0.000 2.451 241 K HA 0.033 4.385 4.320 0.054 0.000 0.280 241 K C -0.405 176.210 176.600 0.026 0.000 1.020 241 K CA 0.255 56.532 56.287 -0.015 0.000 1.008 241 K CB 0.579 33.065 32.500 -0.024 0.000 0.917 241 K HN -0.145 nan 8.250 nan 0.000 0.478 242 V N 3.624 123.581 119.914 0.073 0.000 3.003 242 V HA 0.279 4.431 4.120 0.054 0.000 0.305 242 V C 0.200 176.418 176.094 0.206 0.000 1.078 242 V CA 1.125 63.555 62.300 0.217 0.000 1.083 242 V CB 0.913 32.821 31.823 0.143 0.000 1.039 242 V HN 1.016 nan 8.190 nan 0.000 0.481 243 S N 2.810 118.745 115.700 0.392 0.000 4.035 243 S HA -0.110 4.392 4.470 0.054 0.000 0.339 243 S C 1.085 175.516 174.600 -0.282 0.000 1.040 243 S CA 1.001 59.165 58.200 -0.061 0.000 0.972 243 S CB -1.645 61.596 63.200 0.068 0.000 0.855 243 S HN 2.039 nan 8.310 nan 0.000 0.496 244 G N 1.620 110.096 108.800 -0.540 0.000 2.559 244 G HA2 -0.045 3.947 3.960 0.054 0.000 0.216 244 G HA3 -0.045 3.947 3.960 0.054 0.000 0.216 244 G C 0.960 175.669 174.900 -0.319 0.000 1.126 244 G CA 0.873 45.769 45.100 -0.341 0.000 0.778 244 G HN 0.894 nan 8.290 nan 0.000 0.543 245 N N -1.145 117.280 118.700 -0.460 0.000 2.961 245 N HA -0.219 4.553 4.740 0.054 0.000 0.223 245 N C 1.495 176.927 175.510 -0.130 0.000 0.866 245 N CA 1.725 54.661 53.050 -0.189 0.000 1.030 245 N CB -0.968 37.471 38.487 -0.081 0.000 1.037 245 N HN 0.549 nan 8.380 nan 0.000 0.608 246 Q N 0.140 119.807 119.800 -0.222 0.000 1.994 246 Q HA -0.098 4.274 4.340 0.054 0.000 0.198 246 Q C 0.519 176.530 176.000 0.018 0.000 0.976 246 Q CA 1.410 57.158 55.803 -0.091 0.000 0.828 246 Q CB -0.185 28.492 28.738 -0.102 0.000 0.894 246 Q HN 0.748 nan 8.270 nan 0.000 0.432 247 H N 0.287 119.357 119.070 -0.001 0.000 2.964 247 H HA -0.047 4.541 4.556 0.053 0.000 0.368 247 H C 0.493 175.823 175.328 0.004 0.000 1.212 247 H CA 0.926 56.974 56.048 0.001 0.000 1.421 247 H CB 0.290 30.049 29.762 -0.004 0.000 1.385 247 H HN 0.286 nan 8.280 nan 0.000 0.614 248 E N 0.849 121.135 120.200 0.143 0.000 2.949 248 E HA 0.051 4.433 4.350 0.054 0.000 0.182 248 E C 0.359 176.946 176.600 -0.021 0.000 1.154 248 E CA -0.056 56.382 56.400 0.062 0.000 1.205 248 E CB 0.100 29.828 29.700 0.048 0.000 1.865 248 E HN 0.627 nan 8.360 nan 0.000 0.516 249 E N 0.919 121.102 120.200 -0.029 0.000 2.501 249 E HA 0.239 4.622 4.350 0.054 0.000 0.200 249 E C 1.332 177.893 176.600 -0.065 0.000 1.016 249 E CA -0.012 56.359 56.400 -0.048 0.000 0.921 249 E CB 0.149 29.834 29.700 -0.024 0.000 1.034 249 E HN 0.157 nan 8.360 nan 0.000 0.468 250 L N 0.627 121.802 121.223 -0.080 0.000 2.492 250 L HA -0.015 4.357 4.340 0.054 0.000 0.223 250 L C 2.055 178.783 176.870 -0.236 0.000 1.132 250 L CA 0.649 55.440 54.840 -0.082 0.000 0.850 250 L CB -0.230 41.833 42.059 0.007 0.000 0.966 250 L HN 0.151 nan 8.230 nan 0.000 0.454 251 Q N 0.061 119.585 119.800 -0.460 0.000 2.020 251 Q HA -0.251 4.122 4.340 0.054 0.000 0.202 251 Q C 1.828 177.707 176.000 -0.202 0.000 0.982 251 Q CA 1.647 57.109 55.803 -0.570 0.000 0.838 251 Q CB -0.482 27.953 28.738 -0.504 0.000 0.899 251 Q HN 0.584 nan 8.270 nan 0.000 0.423 252 N N 0.511 119.153 118.700 -0.096 0.000 2.094 252 N HA -0.168 4.604 4.740 0.054 0.000 0.191 252 N C 1.871 177.432 175.510 0.086 0.000 1.023 252 N CA 1.308 54.379 53.050 0.036 0.000 0.857 252 N CB 0.145 38.651 38.487 0.032 0.000 1.013 252 N HN 0.040 nan 8.380 nan 0.000 0.426 253 V N 1.655 121.584 119.914 0.024 0.000 2.295 253 V HA -0.183 3.969 4.120 0.054 0.000 0.246 253 V C 2.466 178.575 176.094 0.024 0.000 1.049 253 V CA 1.517 63.849 62.300 0.054 0.000 1.024 253 V CB -0.471 31.379 31.823 0.045 0.000 0.648 253 V HN 0.341 nan 8.190 nan 0.000 0.447 254 R N -0.082 120.394 120.500 -0.040 0.000 2.105 254 R HA -0.217 4.155 4.340 0.054 0.000 0.239 254 R C 2.416 178.660 176.300 -0.093 0.000 1.135 254 R CA 1.659 57.711 56.100 -0.081 0.000 0.967 254 R CB -0.386 29.875 30.300 -0.064 0.000 0.861 254 R HN 0.465 nan 8.270 nan 0.000 0.442 255 K N -0.005 120.344 120.400 -0.086 0.000 2.032 255 K HA -0.191 4.161 4.320 0.054 0.000 0.209 255 K C 1.211 177.648 176.600 -0.273 0.000 1.048 255 K CA 1.759 57.934 56.287 -0.188 0.000 0.927 255 K CB 0.033 32.398 32.500 -0.224 0.000 0.712 255 K HN 0.327 nan 8.250 nan 0.000 0.441 256 H N -1.354 117.724 119.070 0.013 0.000 2.740 256 H HA 0.083 4.672 4.556 0.054 0.000 0.265 256 H C 1.290 176.670 175.328 0.086 0.000 0.978 256 H CA 0.015 56.091 56.048 0.048 0.000 1.198 256 H CB 0.517 30.304 29.762 0.041 0.000 1.467 256 H HN 0.080 nan 8.280 nan 0.000 0.511 257 I N 0.957 121.611 120.570 0.141 0.000 2.236 257 I HA -0.315 3.888 4.170 0.054 0.000 0.249 257 I C 1.545 177.815 176.117 0.256 0.000 1.102 257 I CA 1.940 63.345 61.300 0.174 0.000 1.365 257 I CB -0.415 37.601 38.000 0.028 0.000 1.051 257 I HN 0.397 nan 8.210 nan 0.000 0.420 258 H N -1.425 117.756 119.070 0.186 0.000 2.529 258 H HA 0.040 4.631 4.556 0.058 0.000 0.277 258 H C 2.107 177.527 175.328 0.153 0.000 0.999 258 H CA 0.815 56.960 56.048 0.162 0.000 1.256 258 H CB 0.246 30.061 29.762 0.090 0.000 1.402 258 H HN 0.276 nan 8.280 nan 0.000 0.566 259 S N -0.752 115.101 115.700 0.255 0.000 2.501 259 S HA -0.076 4.426 4.470 0.054 0.000 0.220 259 S C 1.905 176.587 174.600 0.136 0.000 0.997 259 S CA 0.330 58.630 58.200 0.167 0.000 0.919 259 S CB 0.208 63.495 63.200 0.145 0.000 0.778 259 S HN 0.502 nan 8.310 nan 0.000 0.523 260 C N 0.483 119.895 119.300 0.187 0.000 2.512 260 C HA 0.369 4.861 4.460 0.054 0.000 0.276 260 C C 0.433 175.392 174.990 -0.050 0.000 1.368 260 C CA -0.442 58.628 59.018 0.087 0.000 1.755 260 C CB -0.990 26.839 27.740 0.147 0.000 2.008 260 C HN 0.383 nan 8.230 nan 0.000 0.511 261 F N 1.290 121.354 119.950 0.191 0.000 2.482 261 F HA 0.289 4.848 4.527 0.053 0.000 0.331 261 F C 1.495 177.357 175.800 0.104 0.000 1.115 261 F CA -0.448 57.642 58.000 0.151 0.000 0.955 261 F CB 1.040 40.103 39.000 0.106 0.000 1.136 261 F HN 0.016 nan 8.300 nan 0.000 0.452 262 T N 0.167 114.847 114.554 0.211 0.000 2.622 262 T HA -0.206 4.177 4.350 0.054 0.000 0.266 262 T C 0.528 175.306 174.700 0.130 0.000 1.047 262 T CA 1.291 63.465 62.100 0.123 0.000 1.159 262 T CB -0.304 68.602 68.868 0.063 0.000 0.863 262 T HN 0.371 nan 8.240 nan 0.000 0.422 263 N N -0.079 118.707 118.700 0.144 0.000 2.258 263 N HA 0.528 5.300 4.740 0.054 0.000 0.299 263 N C -1.790 173.784 175.510 0.106 0.000 1.047 263 N CA -0.771 52.337 53.050 0.097 0.000 0.814 263 N CB 1.280 39.785 38.487 0.029 0.000 1.413 263 N HN 0.205 nan 8.380 nan 0.000 0.478 264 I N 1.648 122.287 120.570 0.115 0.000 2.447 264 I HA 0.433 4.635 4.170 0.054 0.000 0.287 264 I C -0.412 175.803 176.117 0.162 0.000 1.023 264 I CA -0.636 60.738 61.300 0.123 0.000 1.083 264 I CB 1.688 39.818 38.000 0.218 0.000 1.245 264 I HN 0.500 nan 8.210 nan 0.000 0.434 265 S N 4.082 119.895 115.700 0.188 0.000 2.667 265 S HA 0.737 5.240 4.470 0.054 0.000 0.292 265 S C -0.995 173.833 174.600 0.379 0.000 1.126 265 S CA -0.841 57.521 58.200 0.269 0.000 0.881 265 S CB 2.437 65.806 63.200 0.282 0.000 1.132 265 S HN 0.727 nan 8.310 nan 0.000 0.492 266 C N 1.355 120.879 119.300 0.373 0.000 2.608 266 C HA 0.781 5.273 4.460 0.054 0.000 0.325 266 C C -1.687 173.416 174.990 0.187 0.000 1.147 266 C CA -0.712 58.494 59.018 0.312 0.000 1.359 266 C CB 0.138 27.987 27.740 0.181 0.000 1.912 266 C HN 0.863 nan 8.230 nan 0.000 0.466 267 F N 6.292 126.231 119.950 -0.019 0.000 2.460 267 F HA 0.677 5.230 4.527 0.043 0.000 0.341 267 F C -0.669 174.994 175.800 -0.227 0.000 1.130 267 F CA -0.687 57.161 58.000 -0.253 0.000 0.962 267 F CB 1.095 39.872 39.000 -0.372 0.000 1.171 267 F HN 0.416 nan 8.300 nan 0.000 0.436 268 L N 6.935 127.827 121.223 -0.552 0.000 2.295 268 L HA 0.296 4.668 4.340 0.054 0.000 0.288 268 L C -0.707 175.990 176.870 -0.289 0.000 1.079 268 L CA -0.273 54.287 54.840 -0.466 0.000 0.830 268 L CB 0.432 42.033 42.059 -0.762 0.000 1.200 268 L HN 0.469 nan 8.230 nan 0.000 0.438 269 L N 8.324 129.499 121.223 -0.080 0.000 2.295 269 L HA 0.715 5.087 4.340 0.054 0.000 0.285 269 L C -2.257 174.500 176.870 -0.188 0.000 1.035 269 L CA -1.776 53.013 54.840 -0.085 0.000 0.806 269 L CB 1.455 43.545 42.059 0.051 0.000 1.214 269 L HN 0.332 nan 8.230 nan 0.000 0.426 270 P HA 0.119 nan 4.420 nan 0.000 0.278 270 P C -0.846 176.492 177.300 0.063 0.000 1.266 270 P CA -0.408 62.425 63.100 -0.445 0.000 0.807 270 P CB 0.443 31.524 31.700 -1.033 0.000 1.094 271 H N 1.689 120.732 119.070 -0.044 0.000 2.964 271 H HA 0.034 4.622 4.556 0.053 0.000 0.328 271 H C -1.398 173.853 175.328 -0.128 0.000 1.030 271 H CA -0.962 55.047 56.048 -0.064 0.000 1.445 271 H CB 0.246 29.952 29.762 -0.093 0.000 1.449 271 H HN 0.160 nan 8.280 nan 0.000 0.581 272 P HA 0.019 nan 4.420 nan 0.000 0.231 272 P C 0.115 177.245 177.300 -0.285 0.000 1.158 272 P CA 1.253 63.881 63.100 -0.786 0.000 0.763 272 P CB 0.192 31.281 31.700 -1.018 0.000 0.805 273 G N -1.122 107.701 108.800 0.038 0.000 2.662 273 G HA2 -0.201 3.791 3.960 0.054 0.000 0.686 273 G HA3 -0.201 3.791 3.960 0.054 0.000 0.686 273 G C 0.214 175.056 174.900 -0.096 0.000 1.271 273 G CA -0.592 44.446 45.100 -0.102 0.000 0.816 273 G HN 0.156 nan 8.290 nan 0.000 0.608 274 L N 0.096 121.240 121.223 -0.131 0.000 2.341 274 L HA 0.061 4.433 4.340 0.054 0.000 0.214 274 L C 2.898 179.746 176.870 -0.037 0.000 1.115 274 L CA 1.395 56.187 54.840 -0.081 0.000 0.820 274 L CB -0.352 41.645 42.059 -0.104 0.000 0.944 274 L HN 0.672 nan 8.230 nan 0.000 0.452 275 K N 0.019 120.404 120.400 -0.025 0.000 2.097 275 K HA -0.114 4.238 4.320 0.054 0.000 0.206 275 K C 1.975 178.599 176.600 0.040 0.000 1.049 275 K CA 1.348 57.666 56.287 0.052 0.000 0.933 275 K CB -0.244 32.341 32.500 0.143 0.000 0.717 275 K HN 0.184 nan 8.250 nan 0.000 0.442 276 V N 0.899 120.702 119.914 -0.185 0.000 2.453 276 V HA -0.128 4.024 4.120 0.054 0.000 0.247 276 V C 2.336 178.258 176.094 -0.287 0.000 1.048 276 V CA 1.824 63.864 62.300 -0.433 0.000 1.049 276 V CB -0.742 30.561 31.823 -0.867 0.000 0.672 276 V HN 0.287 nan 8.190 nan 0.000 0.457 277 A N 0.996 123.715 122.820 -0.169 0.000 2.016 277 A HA -0.060 4.293 4.320 0.054 0.000 0.217 277 A C 2.092 179.638 177.584 -0.063 0.000 1.162 277 A CA 1.666 53.633 52.037 -0.118 0.000 0.662 277 A CB -0.556 18.466 19.000 0.037 0.000 0.812 277 A HN 0.612 nan 8.150 nan 0.000 0.450 278 T N -2.595 111.941 114.554 -0.030 0.000 3.243 278 T HA 0.357 4.739 4.350 0.054 0.000 0.264 278 T C -0.161 174.539 174.700 -0.000 0.000 1.000 278 T CA -0.161 61.932 62.100 -0.012 0.000 0.901 278 T CB -0.757 68.108 68.868 -0.005 0.000 1.083 278 T HN 0.432 nan 8.240 nan 0.000 0.559 279 N N 1.408 120.109 118.700 0.002 0.000 2.264 279 N HA 0.537 5.309 4.740 0.054 0.000 0.288 279 N C -3.226 172.299 175.510 0.024 0.000 1.094 279 N CA -1.448 51.620 53.050 0.030 0.000 0.817 279 N CB 2.283 40.820 38.487 0.084 0.000 1.604 279 N HN -0.063 nan 8.380 nan 0.000 0.473 280 P HA 0.367 nan 4.420 nan 0.000 0.298 280 P C -1.373 175.962 177.300 0.057 0.000 1.314 280 P CA -0.206 62.913 63.100 0.031 0.000 0.854 280 P CB 0.659 32.370 31.700 0.018 0.000 1.019 281 N N 0.539 119.290 118.700 0.085 0.000 2.641 281 N HA -0.256 4.516 4.740 0.054 0.000 0.267 281 N C -0.569 175.016 175.510 0.125 0.000 1.087 281 N CA -0.082 53.036 53.050 0.113 0.000 0.731 281 N CB -1.704 36.827 38.487 0.073 0.000 0.886 281 N HN 0.474 nan 8.380 nan 0.000 0.547 282 F N 2.548 122.510 119.950 0.020 0.000 2.571 282 F HA 0.067 4.627 4.527 0.055 0.000 0.384 282 F C 1.236 177.071 175.800 0.058 0.000 1.058 282 F CA -0.244 57.762 58.000 0.011 0.000 1.200 282 F CB 0.588 39.562 39.000 -0.044 0.000 1.077 282 F HN 0.295 nan 8.300 nan 0.000 0.558 283 D N 3.455 123.462 120.400 -0.656 0.000 2.440 283 D HA 0.189 4.861 4.640 0.054 0.000 0.216 283 D C 0.844 176.722 176.300 -0.703 0.000 1.150 283 D CA -0.089 53.612 54.000 -0.498 0.000 0.832 283 D CB -0.312 40.345 40.800 -0.239 0.000 0.992 283 D HN 0.593 nan 8.370 nan 0.000 0.502 284 G N 0.321 108.196 108.800 -1.543 0.000 2.651 284 G HA2 0.312 4.305 3.960 0.054 0.000 0.260 284 G HA3 0.312 4.305 3.960 0.054 0.000 0.260 284 G C -0.099 174.657 174.900 -0.240 0.000 1.216 284 G CA -0.633 43.979 45.100 -0.812 0.000 0.913 284 G HN 0.063 nan 8.290 nan 0.000 0.535 285 K N -0.805 119.598 120.400 0.006 0.000 2.102 285 K HA 0.284 4.636 4.320 0.054 0.000 0.244 285 K C 1.527 178.242 176.600 0.191 0.000 1.021 285 K CA -0.661 55.682 56.287 0.094 0.000 0.913 285 K CB 1.455 33.994 32.500 0.065 0.000 1.062 285 K HN 0.298 nan 8.250 nan 0.000 0.485 286 L N 1.583 122.864 121.223 0.097 0.000 2.079 286 L HA -0.267 4.105 4.340 0.054 0.000 0.210 286 L C 1.791 178.601 176.870 -0.100 0.000 1.081 286 L CA 1.735 56.549 54.840 -0.042 0.000 0.752 286 L CB -0.173 41.696 42.059 -0.317 0.000 0.896 286 L HN 0.595 nan 8.230 nan 0.000 0.433 287 K N -0.640 119.769 120.400 0.014 0.000 2.211 287 K HA -0.176 4.176 4.320 0.054 0.000 0.204 287 K C 1.642 178.304 176.600 0.103 0.000 1.047 287 K CA 1.315 57.672 56.287 0.117 0.000 0.935 287 K CB -0.383 32.232 32.500 0.192 0.000 0.728 287 K HN 0.376 nan 8.250 nan 0.000 0.452 288 E N 1.577 121.855 120.200 0.130 0.000 2.118 288 E HA -0.118 4.264 4.350 0.054 0.000 0.195 288 E C 0.909 177.549 176.600 0.066 0.000 0.992 288 E CA 0.672 57.160 56.400 0.147 0.000 0.804 288 E CB -0.417 29.465 29.700 0.303 0.000 0.741 288 E HN 0.426 nan 8.360 nan 0.000 0.458 289 I N 2.809 123.392 120.570 0.022 0.000 2.648 289 I HA -0.030 4.172 4.170 0.054 0.000 0.284 289 I C 0.611 176.730 176.117 0.002 0.000 1.153 289 I CA -0.332 60.926 61.300 -0.071 0.000 1.426 289 I CB 0.071 38.043 38.000 -0.046 0.000 1.381 289 I HN -0.097 nan 8.210 nan 0.000 0.571 290 D N 4.392 124.789 120.400 -0.005 0.000 2.449 290 D HA -0.071 4.601 4.640 0.054 0.000 0.236 290 D C 0.810 177.185 176.300 0.124 0.000 1.149 290 D CA 0.126 54.161 54.000 0.058 0.000 0.878 290 D CB 0.853 41.685 40.800 0.054 0.000 1.198 290 D HN 0.414 nan 8.370 nan 0.000 0.446 291 D N 1.869 122.339 120.400 0.116 0.000 2.097 291 D HA -0.137 4.535 4.640 0.054 0.000 0.195 291 D C 1.438 177.812 176.300 0.124 0.000 0.989 291 D CA 0.993 55.070 54.000 0.129 0.000 0.827 291 D CB 0.027 40.894 40.800 0.111 0.000 0.966 291 D HN 0.580 nan 8.370 nan 0.000 0.456 292 E N -0.544 119.738 120.200 0.135 0.000 2.268 292 E HA -0.133 4.249 4.350 0.054 0.000 0.195 292 E C 1.843 178.508 176.600 0.109 0.000 0.995 292 E CA 0.136 56.624 56.400 0.148 0.000 0.836 292 E CB -0.100 29.741 29.700 0.235 0.000 0.763 292 E HN 0.295 nan 8.360 nan 0.000 0.491 293 F N 1.109 121.044 119.950 -0.024 0.000 2.163 293 F HA -0.102 4.460 4.527 0.058 0.000 0.297 293 F C 1.958 177.702 175.800 -0.094 0.000 1.094 293 F CA 1.101 59.057 58.000 -0.074 0.000 1.290 293 F CB 0.028 38.988 39.000 -0.066 0.000 1.017 293 F HN -0.122 nan 8.300 nan 0.000 0.483 294 I N 0.235 120.834 120.570 0.048 0.000 2.353 294 I HA -0.225 3.977 4.170 0.054 0.000 0.248 294 I C 2.399 178.432 176.117 -0.140 0.000 1.119 294 I CA 1.195 62.428 61.300 -0.111 0.000 1.417 294 I CB -0.671 37.313 38.000 -0.026 0.000 1.078 294 I HN 0.065 nan 8.210 nan 0.000 0.421 295 K N 1.516 121.892 120.400 -0.041 0.000 2.015 295 K HA -0.243 4.109 4.320 0.054 0.000 0.216 295 K C 1.998 178.561 176.600 -0.061 0.000 1.052 295 K CA 2.081 58.354 56.287 -0.024 0.000 0.937 295 K CB -0.126 32.391 32.500 0.029 0.000 0.719 295 K HN 0.290 nan 8.250 nan 0.000 0.446 296 N N 0.634 119.284 118.700 -0.083 0.000 2.216 296 N HA -0.141 4.631 4.740 0.054 0.000 0.183 296 N C 1.872 177.303 175.510 -0.132 0.000 1.017 296 N CA 1.011 54.030 53.050 -0.053 0.000 0.861 296 N CB -0.175 38.287 38.487 -0.041 0.000 0.986 296 N HN 0.172 nan 8.380 nan 0.000 0.428 297 L N 2.129 123.120 121.223 -0.387 0.000 2.129 297 L HA -0.154 4.218 4.340 0.054 0.000 0.212 297 L C 2.086 178.823 176.870 -0.222 0.000 1.087 297 L CA 1.740 56.294 54.840 -0.477 0.000 0.757 297 L CB -0.261 41.312 42.059 -0.809 0.000 0.896 297 L HN -0.018 nan 8.230 nan 0.000 0.434 298 K N -0.455 119.850 120.400 -0.159 0.000 2.103 298 K HA -0.116 4.237 4.320 0.054 0.000 0.204 298 K C 2.118 178.788 176.600 0.118 0.000 1.052 298 K CA 1.655 57.938 56.287 -0.007 0.000 0.945 298 K CB -0.254 32.179 32.500 -0.112 0.000 0.722 298 K HN 0.627 nan 8.250 nan 0.000 0.443 299 I N -0.605 119.987 120.570 0.037 0.000 2.233 299 I HA -0.202 4.000 4.170 0.054 0.000 0.243 299 I C 2.099 178.173 176.117 -0.073 0.000 1.093 299 I CA 0.952 62.278 61.300 0.042 0.000 1.380 299 I CB -0.296 37.745 38.000 0.069 0.000 1.067 299 I HN 0.027 nan 8.210 nan 0.000 0.413 300 L N 1.814 122.877 121.223 -0.266 0.000 1.965 300 L HA -0.289 4.083 4.340 0.054 0.000 0.226 300 L C 2.550 179.229 176.870 -0.319 0.000 1.083 300 L CA 2.409 56.848 54.840 -0.668 0.000 0.790 300 L CB -0.792 40.742 42.059 -0.875 0.000 0.898 300 L HN 0.282 nan 8.230 nan 0.000 0.439 301 I N -0.332 120.073 120.570 -0.274 0.000 2.113 301 I HA -0.249 3.954 4.170 0.054 0.000 0.242 301 I C 0.080 175.832 176.117 -0.608 0.000 1.064 301 I CA 2.021 63.078 61.300 -0.404 0.000 1.320 301 I CB -3.134 34.591 38.000 -0.459 0.000 1.028 301 I HN 0.293 nan 8.210 nan 0.000 0.406 302 P HA -0.198 nan 4.420 nan 0.000 0.215 302 P C 1.641 178.834 177.300 -0.179 0.000 1.157 302 P CA 1.361 64.136 63.100 -0.541 0.000 0.868 302 P CB -0.258 31.313 31.700 -0.215 0.000 0.788 303 W N 0.581 121.725 121.300 -0.259 0.000 2.262 303 W HA -0.269 4.397 4.660 0.010 0.000 0.331 303 W C 2.054 178.457 176.519 -0.195 0.000 1.315 303 W CA 1.900 59.134 57.345 -0.186 0.000 1.302 303 W CB -1.189 28.143 29.460 -0.213 0.000 1.128 303 W HN -0.166 nan 8.180 nan 0.000 0.482 304 L N -0.861 120.299 121.223 -0.105 0.000 2.072 304 L HA -0.085 4.287 4.340 0.054 0.000 0.205 304 L C 1.665 178.402 176.870 -0.221 0.000 1.079 304 L CA 1.070 55.776 54.840 -0.223 0.000 0.752 304 L CB -0.840 41.122 42.059 -0.162 0.000 0.906 304 L HN -0.006 nan 8.230 nan 0.000 0.436 305 L N -1.069 120.011 121.223 -0.239 0.000 3.168 305 L HA 0.227 4.599 4.340 0.054 0.000 0.277 305 L C 0.730 177.562 176.870 -0.062 0.000 1.245 305 L CA -0.338 54.403 54.840 -0.165 0.000 1.035 305 L CB 0.283 42.245 42.059 -0.163 0.000 1.399 305 L HN 0.033 nan 8.230 nan 0.000 0.580 306 S N -0.976 114.669 115.700 -0.091 0.000 2.549 306 S HA 0.263 4.765 4.470 0.054 0.000 0.283 306 S C -1.653 172.944 174.600 -0.005 0.000 1.320 306 S CA -0.890 57.320 58.200 0.017 0.000 1.058 306 S CB 0.941 64.144 63.200 0.005 0.000 0.882 306 S HN -0.077 nan 8.310 nan 0.000 0.498 307 P HA -0.234 nan 4.420 nan 0.000 0.218 307 P C 1.177 178.467 177.300 -0.016 0.000 1.154 307 P CA 1.937 65.035 63.100 -0.004 0.000 0.872 307 P CB -0.104 31.598 31.700 0.003 0.000 0.790 308 E N -1.214 118.978 120.200 -0.013 0.000 2.150 308 E HA -0.084 4.298 4.350 0.054 0.000 0.193 308 E C 1.740 178.309 176.600 -0.052 0.000 0.985 308 E CA 1.140 57.526 56.400 -0.022 0.000 0.814 308 E CB -0.779 28.915 29.700 -0.009 0.000 0.752 308 E HN 0.172 nan 8.360 nan 0.000 0.466 309 S N 0.337 115.991 115.700 -0.076 0.000 2.501 309 S HA 0.070 4.572 4.470 0.054 0.000 0.220 309 S C 0.411 174.929 174.600 -0.137 0.000 0.997 309 S CA -0.215 57.902 58.200 -0.139 0.000 0.919 309 S CB 0.062 63.144 63.200 -0.197 0.000 0.778 309 S HN 0.039 nan 8.310 nan 0.000 0.523 310 L N 3.170 124.337 121.223 -0.093 0.000 2.513 310 L HA 0.183 4.555 4.340 0.054 0.000 0.272 310 L C -0.475 176.354 176.870 -0.069 0.000 1.187 310 L CA 0.371 55.164 54.840 -0.078 0.000 0.895 310 L CB -0.114 41.916 42.059 -0.048 0.000 1.147 310 L HN -0.021 nan 8.230 nan 0.000 0.483 311 D N 3.943 124.300 120.400 -0.071 0.000 2.392 311 D HA 0.348 5.020 4.640 0.054 0.000 0.228 311 D C 0.153 176.427 176.300 -0.044 0.000 1.074 311 D CA -0.210 53.754 54.000 -0.059 0.000 0.838 311 D CB 0.894 41.653 40.800 -0.068 0.000 1.067 311 D HN 0.265 nan 8.370 nan 0.000 0.511 312 I N 2.161 122.710 120.570 -0.035 0.000 2.668 312 I HA -0.057 4.145 4.170 0.054 0.000 0.285 312 I C 0.944 177.038 176.117 -0.040 0.000 1.168 312 I CA -0.252 61.030 61.300 -0.030 0.000 1.424 312 I CB 0.310 38.297 38.000 -0.023 0.000 1.377 312 I HN 0.098 nan 8.210 nan 0.000 0.560 313 K N 7.933 128.306 120.400 -0.046 0.000 2.484 313 K HA -0.016 4.336 4.320 0.054 0.000 0.280 313 K C -0.236 176.313 176.600 -0.085 0.000 1.013 313 K CA 0.428 56.672 56.287 -0.073 0.000 1.029 313 K CB 0.316 32.760 32.500 -0.093 0.000 0.902 313 K HN 0.717 nan 8.250 nan 0.000 0.481 314 E N 4.529 124.672 120.200 -0.095 0.000 2.291 314 E HA 0.323 4.705 4.350 0.054 0.000 0.276 314 E C -1.387 175.150 176.600 -0.104 0.000 0.896 314 E CA -0.816 55.531 56.400 -0.088 0.000 0.774 314 E CB 0.808 30.474 29.700 -0.058 0.000 1.227 314 E HN 0.387 nan 8.360 nan 0.000 0.413 315 I N 4.136 124.646 120.570 -0.100 0.000 2.378 315 I HA 0.352 4.555 4.170 0.054 0.000 0.291 315 I C 0.595 176.691 176.117 -0.035 0.000 0.992 315 I CA -0.407 60.850 61.300 -0.072 0.000 1.154 315 I CB 1.299 39.288 38.000 -0.018 0.000 1.315 315 I HN 0.774 nan 8.210 nan 0.000 0.448 316 N N 4.190 122.858 118.700 -0.053 0.000 2.955 316 N HA -0.196 4.576 4.740 0.054 0.000 0.230 316 N C 0.972 176.460 175.510 -0.036 0.000 0.891 316 N CA 1.779 54.804 53.050 -0.042 0.000 1.002 316 N CB -0.866 37.605 38.487 -0.027 0.000 1.063 316 N HN 1.192 nan 8.380 nan 0.000 0.601 317 G N -1.165 107.612 108.800 -0.039 0.000 2.163 317 G HA2 -0.254 3.739 3.960 0.054 0.000 0.213 317 G HA3 -0.254 3.739 3.960 0.054 0.000 0.213 317 G C -0.292 174.590 174.900 -0.029 0.000 0.991 317 G CA 0.146 45.227 45.100 -0.033 0.000 0.653 317 G HN 0.564 nan 8.290 nan 0.000 0.518 318 N N 0.403 119.087 118.700 -0.027 0.000 2.456 318 N HA 0.552 5.325 4.740 0.054 0.000 0.288 318 N C -0.043 175.453 175.510 -0.024 0.000 1.059 318 N CA -0.641 52.397 53.050 -0.020 0.000 0.946 318 N CB 1.079 39.560 38.487 -0.010 0.000 1.150 318 N HN 0.099 nan 8.380 nan 0.000 0.479 319 K N 1.376 121.764 120.400 -0.019 0.000 2.237 319 K HA 0.325 4.677 4.320 0.054 0.000 0.270 319 K C -0.643 175.947 176.600 -0.016 0.000 1.015 319 K CA -0.132 56.142 56.287 -0.022 0.000 0.949 319 K CB 0.528 33.020 32.500 -0.014 0.000 0.976 319 K HN 0.346 nan 8.250 nan 0.000 0.472 320 I N 0.963 121.514 120.570 -0.031 0.000 2.460 320 I HA 0.229 4.431 4.170 0.054 0.000 0.298 320 I C 0.285 176.405 176.117 0.005 0.000 0.989 320 I CA -0.119 61.168 61.300 -0.022 0.000 1.173 320 I CB 2.042 39.982 38.000 -0.099 0.000 1.338 320 I HN 0.482 nan 8.210 nan 0.000 0.456 321 T N 3.856 118.430 114.554 0.034 0.000 2.929 321 T HA 0.185 4.567 4.350 0.054 0.000 0.284 321 T C 1.239 175.974 174.700 0.058 0.000 1.014 321 T CA -0.386 61.739 62.100 0.043 0.000 1.051 321 T CB 1.041 69.938 68.868 0.049 0.000 1.028 321 T HN 0.734 nan 8.240 nan 0.000 0.485 322 C N 1.961 121.294 119.300 0.056 0.000 2.376 322 C HA -0.100 4.392 4.460 0.054 0.000 0.275 322 C C 2.894 177.934 174.990 0.084 0.000 1.200 322 C CA 0.839 59.899 59.018 0.070 0.000 1.756 322 C CB -0.917 26.855 27.740 0.054 0.000 2.050 322 C HN 0.932 nan 8.230 nan 0.000 0.460 323 R N 0.626 121.168 120.500 0.070 0.000 2.097 323 R HA -0.149 4.223 4.340 0.054 0.000 0.236 323 R C 2.341 178.704 176.300 0.104 0.000 1.135 323 R CA 2.248 58.393 56.100 0.074 0.000 0.934 323 R CB -1.003 29.333 30.300 0.060 0.000 0.846 323 R HN 0.589 nan 8.270 nan 0.000 0.431 324 G N 1.544 110.410 108.800 0.109 0.000 2.529 324 G HA2 -0.330 3.662 3.960 0.054 0.000 0.219 324 G HA3 -0.330 3.662 3.960 0.054 0.000 0.219 324 G C 1.368 176.414 174.900 0.242 0.000 1.177 324 G CA 1.037 46.229 45.100 0.154 0.000 0.773 324 G HN 0.366 nan 8.290 nan 0.000 0.573 325 L N 0.494 121.830 121.223 0.189 0.000 2.127 325 L HA -0.008 4.365 4.340 0.054 0.000 0.211 325 L C 2.811 179.899 176.870 0.363 0.000 1.089 325 L CA 1.313 56.287 54.840 0.223 0.000 0.757 325 L CB -0.398 41.759 42.059 0.163 0.000 0.899 325 L HN 0.087 nan 8.230 nan 0.000 0.434 326 V N -0.480 119.601 119.914 0.278 0.000 2.720 326 V HA -0.225 3.927 4.120 0.054 0.000 0.256 326 V C 2.475 178.721 176.094 0.254 0.000 1.082 326 V CA 1.575 64.033 62.300 0.263 0.000 1.101 326 V CB -0.430 31.469 31.823 0.126 0.000 0.693 326 V HN 0.514 nan 8.190 nan 0.000 0.479 327 E N -0.740 119.585 120.200 0.209 0.000 2.072 327 E HA -0.170 4.212 4.350 0.054 0.000 0.190 327 E C 2.020 178.622 176.600 0.002 0.000 0.982 327 E CA 1.398 57.842 56.400 0.074 0.000 0.803 327 E CB -0.344 29.343 29.700 -0.022 0.000 0.755 327 E HN 0.759 nan 8.360 nan 0.000 0.453 328 Y N -0.262 120.016 120.300 -0.037 0.000 2.242 328 Y HA -0.124 4.459 4.550 0.055 0.000 0.291 328 Y C 2.140 177.966 175.900 -0.123 0.000 1.137 328 Y CA 0.641 58.610 58.100 -0.218 0.000 1.181 328 Y CB -0.569 37.810 38.460 -0.136 0.000 0.989 328 Y HN -0.027 nan 8.280 nan 0.000 0.527 329 F N 0.736 120.804 119.950 0.197 0.000 2.025 329 F HA -0.298 4.262 4.527 0.054 0.000 0.297 329 F C 2.326 178.197 175.800 0.118 0.000 1.132 329 F CA 1.874 59.986 58.000 0.186 0.000 1.191 329 F CB -0.643 38.447 39.000 0.150 0.000 0.963 329 F HN -0.123 nan 8.300 nan 0.000 0.481 330 K N -0.150 120.411 120.400 0.269 0.000 2.089 330 K HA -0.259 4.093 4.320 0.054 0.000 0.210 330 K C 2.234 178.875 176.600 0.068 0.000 1.048 330 K CA 1.483 57.857 56.287 0.144 0.000 0.926 330 K CB -0.636 31.916 32.500 0.087 0.000 0.714 330 K HN 0.311 nan 8.250 nan 0.000 0.448 331 A N 0.629 123.417 122.820 -0.054 0.000 1.873 331 A HA -0.163 4.189 4.320 0.054 0.000 0.215 331 A C 1.889 179.432 177.584 -0.068 0.000 1.186 331 A CA 1.349 53.292 52.037 -0.156 0.000 0.616 331 A CB -0.745 18.010 19.000 -0.408 0.000 0.823 331 A HN 0.266 nan 8.150 nan 0.000 0.442 332 Y N -1.178 119.158 120.300 0.061 0.000 2.421 332 Y HA -0.040 4.542 4.550 0.054 0.000 0.292 332 Y C 2.072 178.068 175.900 0.160 0.000 1.136 332 Y CA 0.272 58.423 58.100 0.086 0.000 1.255 332 Y CB -0.544 37.993 38.460 0.127 0.000 0.991 332 Y HN 0.294 nan 8.280 nan 0.000 0.552 333 I N 0.422 121.175 120.570 0.304 0.000 2.353 333 I HA -0.224 3.978 4.170 0.054 0.000 0.248 333 I C 1.914 178.115 176.117 0.139 0.000 1.119 333 I CA 1.388 62.850 61.300 0.269 0.000 1.417 333 I CB -0.328 37.827 38.000 0.258 0.000 1.078 333 I HN 0.032 nan 8.210 nan 0.000 0.421 334 K N -0.176 120.274 120.400 0.083 0.000 2.283 334 K HA -0.086 4.267 4.320 0.054 0.000 0.202 334 K C 2.121 178.693 176.600 -0.048 0.000 1.048 334 K CA 1.202 57.502 56.287 0.022 0.000 0.948 334 K CB -0.103 32.408 32.500 0.019 0.000 0.742 334 K HN 0.359 nan 8.250 nan 0.000 0.458 335 I N -0.034 120.481 120.570 -0.092 0.000 2.406 335 I HA -0.208 3.995 4.170 0.054 0.000 0.249 335 I C 0.690 176.556 176.117 -0.419 0.000 1.122 335 I CA 0.983 62.121 61.300 -0.271 0.000 1.431 335 I CB 0.178 37.937 38.000 -0.402 0.000 1.087 335 I HN 0.102 nan 8.210 nan 0.000 0.424 336 Y N 1.870 122.000 120.300 -0.283 0.000 2.976 336 Y HA 0.132 4.714 4.550 0.053 0.000 0.389 336 Y C 0.163 175.521 175.900 -0.903 0.000 1.072 336 Y CA -0.532 57.190 58.100 -0.629 0.000 1.809 336 Y CB -0.303 37.652 38.460 -0.841 0.000 1.736 336 Y HN 0.123 nan 8.280 nan 0.000 0.471 337 Q N 1.013 120.619 119.800 -0.324 0.000 2.278 337 Q HA 0.548 4.920 4.340 0.054 0.000 0.257 337 Q C 0.606 176.574 176.000 -0.053 0.000 0.928 337 Q CA -0.054 55.648 55.803 -0.169 0.000 0.932 337 Q CB 1.696 30.397 28.738 -0.061 0.000 1.221 337 Q HN 0.678 nan 8.270 nan 0.000 0.434 338 G N 2.336 111.185 108.800 0.081 0.000 2.710 338 G HA2 -0.232 3.760 3.960 0.054 0.000 0.668 338 G HA3 -0.232 3.760 3.960 0.054 0.000 0.668 338 G C 0.354 175.394 174.900 0.233 0.000 1.320 338 G CA -0.222 44.961 45.100 0.139 0.000 0.860 338 G HN 0.559 nan 8.290 nan 0.000 0.538 339 E N 0.137 120.378 120.200 0.068 0.000 2.106 339 E HA -0.019 4.363 4.350 0.054 0.000 0.192 339 E C 1.220 177.839 176.600 0.032 0.000 0.984 339 E CA 1.010 57.328 56.400 -0.137 0.000 0.806 339 E CB 0.092 29.528 29.700 -0.441 0.000 0.750 339 E HN 0.550 nan 8.360 nan 0.000 0.458 340 E N 1.056 121.257 120.200 0.001 0.000 2.415 340 E HA 0.057 4.439 4.350 0.054 0.000 0.263 340 E C -0.910 175.680 176.600 -0.017 0.000 0.995 340 E CA -0.101 56.290 56.400 -0.016 0.000 0.915 340 E CB 0.505 30.180 29.700 -0.040 0.000 0.951 340 E HN -0.004 nan 8.360 nan 0.000 0.449 341 L N 6.881 128.085 121.223 -0.032 0.000 2.357 341 L HA 0.462 4.834 4.340 0.054 0.000 0.273 341 L C -2.025 174.698 176.870 -0.245 0.000 1.080 341 L CA -1.860 52.959 54.840 -0.036 0.000 0.803 341 L CB 0.895 42.982 42.059 0.046 0.000 1.174 341 L HN 0.588 nan 8.230 nan 0.000 0.443 342 P HA 0.061 nan 4.420 nan 0.000 0.270 342 P C -1.249 175.820 177.300 -0.386 0.000 1.223 342 P CA 0.011 62.871 63.100 -0.400 0.000 0.785 342 P CB 0.326 31.762 31.700 -0.439 0.000 0.923 343 H N 1.176 120.217 119.070 -0.047 0.000 2.482 343 H HA 0.136 4.725 4.556 0.053 0.000 0.344 343 H C -1.520 173.814 175.328 0.010 0.000 1.151 343 H CA -1.799 54.241 56.048 -0.012 0.000 1.300 343 H CB 0.082 29.838 29.762 -0.010 0.000 1.494 343 H HN 0.248 nan 8.280 nan 0.000 0.542 344 P HA -0.256 nan 4.420 nan 0.000 0.220 344 P C 1.657 179.065 177.300 0.181 0.000 1.155 344 P CA 1.836 65.063 63.100 0.211 0.000 0.880 344 P CB 0.318 32.129 31.700 0.185 0.000 0.790 345 K N -0.710 119.766 120.400 0.126 0.000 2.063 345 K HA -0.155 4.197 4.320 0.054 0.000 0.208 345 K C 2.298 178.937 176.600 0.065 0.000 1.048 345 K CA 1.813 58.145 56.287 0.075 0.000 0.928 345 K CB -0.557 31.973 32.500 0.049 0.000 0.713 345 K HN 0.019 nan 8.250 nan 0.000 0.442 346 S N 0.411 116.151 115.700 0.066 0.000 2.368 346 S HA -0.094 4.408 4.470 0.054 0.000 0.224 346 S C 1.895 176.493 174.600 -0.003 0.000 1.029 346 S CA 1.325 59.534 58.200 0.015 0.000 0.988 346 S CB -0.086 63.095 63.200 -0.031 0.000 0.838 346 S HN 0.249 nan 8.310 nan 0.000 0.462 347 M N 0.895 120.488 119.600 -0.012 0.000 2.065 347 M HA -0.112 4.400 4.480 0.054 0.000 0.259 347 M C 2.135 178.511 176.300 0.127 0.000 1.069 347 M CA 1.390 56.677 55.300 -0.021 0.000 1.110 347 M CB -0.582 31.901 32.600 -0.195 0.000 1.328 347 M HN 0.273 nan 8.290 nan 0.000 0.405 348 L N 0.040 121.400 121.223 0.228 0.000 1.997 348 L HA -0.335 4.037 4.340 0.054 0.000 0.216 348 L C 2.624 179.513 176.870 0.032 0.000 1.074 348 L CA 1.970 56.933 54.840 0.205 0.000 0.763 348 L CB -0.579 41.536 42.059 0.093 0.000 0.890 348 L HN 0.375 nan 8.230 nan 0.000 0.434 349 Q N -0.670 119.116 119.800 -0.024 0.000 2.112 349 Q HA -0.194 4.178 4.340 0.054 0.000 0.206 349 Q C 2.107 178.073 176.000 -0.057 0.000 0.987 349 Q CA 2.167 57.907 55.803 -0.105 0.000 0.858 349 Q CB -0.387 28.331 28.738 -0.033 0.000 0.905 349 Q HN 0.586 nan 8.270 nan 0.000 0.420 350 A N -0.796 122.023 122.820 -0.001 0.000 1.851 350 A HA -0.248 4.104 4.320 0.054 0.000 0.216 350 A C 2.305 179.792 177.584 -0.162 0.000 1.195 350 A CA 2.250 54.260 52.037 -0.045 0.000 0.622 350 A CB -1.272 17.750 19.000 0.037 0.000 0.831 350 A HN 0.456 nan 8.150 nan 0.000 0.444 351 T N 0.316 114.857 114.554 -0.022 0.000 2.778 351 T HA -0.120 4.262 4.350 0.054 0.000 0.269 351 T C 2.092 176.691 174.700 -0.169 0.000 1.050 351 T CA 1.721 63.793 62.100 -0.047 0.000 1.137 351 T CB -0.477 68.520 68.868 0.215 0.000 0.860 351 T HN 0.645 nan 8.240 nan 0.000 0.468 352 A N 1.494 124.212 122.820 -0.169 0.000 1.902 352 A HA -0.136 4.216 4.320 0.054 0.000 0.217 352 A C 2.183 179.694 177.584 -0.122 0.000 1.181 352 A CA 1.626 53.527 52.037 -0.228 0.000 0.623 352 A CB -0.479 18.204 19.000 -0.527 0.000 0.818 352 A HN 0.604 nan 8.150 nan 0.000 0.443 353 E N -0.062 120.116 120.200 -0.037 0.000 2.023 353 E HA -0.170 4.212 4.350 0.054 0.000 0.196 353 E C 2.373 178.775 176.600 -0.330 0.000 1.003 353 E CA 1.171 57.556 56.400 -0.026 0.000 0.809 353 E CB -0.376 29.347 29.700 0.038 0.000 0.755 353 E HN 0.592 nan 8.360 nan 0.000 0.449 354 A N 1.745 124.278 122.820 -0.477 0.000 1.902 354 A HA -0.254 4.098 4.320 0.054 0.000 0.217 354 A C 2.023 179.190 177.584 -0.694 0.000 1.181 354 A CA 1.687 53.271 52.037 -0.755 0.000 0.623 354 A CB -0.845 17.312 19.000 -1.404 0.000 0.818 354 A HN 0.277 nan 8.150 nan 0.000 0.443 355 N N -0.217 118.153 118.700 -0.551 0.000 2.069 355 N HA -0.197 4.575 4.740 0.054 0.000 0.191 355 N C 1.552 176.929 175.510 -0.221 0.000 1.031 355 N CA 1.530 54.434 53.050 -0.244 0.000 0.852 355 N CB -0.239 38.175 38.487 -0.122 0.000 1.018 355 N HN 0.500 nan 8.380 nan 0.000 0.423 356 N N 1.188 119.716 118.700 -0.288 0.000 2.084 356 N HA -0.111 4.661 4.740 0.054 0.000 0.190 356 N C 2.060 177.389 175.510 -0.301 0.000 1.030 356 N CA 0.654 53.509 53.050 -0.325 0.000 0.849 356 N CB -0.387 37.806 38.487 -0.490 0.000 1.012 356 N HN 0.294 nan 8.380 nan 0.000 0.423 357 L N 1.163 122.132 121.223 -0.423 0.000 2.013 357 L HA -0.192 4.180 4.340 0.054 0.000 0.212 357 L C 2.516 179.356 176.870 -0.049 0.000 1.073 357 L CA 1.316 56.035 54.840 -0.201 0.000 0.753 357 L CB -0.531 41.421 42.059 -0.178 0.000 0.890 357 L HN 0.139 nan 8.230 nan 0.000 0.432 358 A N -0.289 122.490 122.820 -0.069 0.000 1.978 358 A HA -0.191 4.161 4.320 0.054 0.000 0.220 358 A C 2.475 180.087 177.584 0.046 0.000 1.170 358 A CA 1.741 53.792 52.037 0.024 0.000 0.636 358 A CB -0.640 18.411 19.000 0.084 0.000 0.810 358 A HN 0.452 nan 8.150 nan 0.000 0.448 359 A N -0.622 122.208 122.820 0.016 0.000 1.930 359 A HA 0.064 4.416 4.320 0.054 0.000 0.217 359 A C 2.204 179.947 177.584 0.265 0.000 1.175 359 A CA 1.603 53.655 52.037 0.026 0.000 0.627 359 A CB -0.771 18.065 19.000 -0.273 0.000 0.815 359 A HN 0.352 nan 8.150 nan 0.000 0.443 360 V N -0.049 120.073 119.914 0.346 0.000 2.261 360 V HA -0.261 3.891 4.120 0.054 0.000 0.246 360 V C 3.084 179.271 176.094 0.156 0.000 1.047 360 V CA 2.007 64.478 62.300 0.283 0.000 1.015 360 V CB -1.331 30.593 31.823 0.170 0.000 0.642 360 V HN 0.602 nan 8.190 nan 0.000 0.446 361 A N -0.032 122.857 122.820 0.114 0.000 1.908 361 A HA -0.253 4.099 4.320 0.054 0.000 0.218 361 A C 2.392 180.033 177.584 0.096 0.000 1.181 361 A CA 2.704 54.794 52.037 0.088 0.000 0.627 361 A CB -1.062 17.982 19.000 0.074 0.000 0.818 361 A HN 0.546 nan 8.150 nan 0.000 0.445 362 T N 0.280 114.895 114.554 0.101 0.000 2.737 362 T HA 0.016 4.399 4.350 0.054 0.000 0.265 362 T C 2.226 176.993 174.700 0.111 0.000 1.038 362 T CA 1.593 63.748 62.100 0.092 0.000 1.144 362 T CB -0.488 68.422 68.868 0.071 0.000 0.866 362 T HN 0.600 nan 8.240 nan 0.000 0.434 363 A N 1.660 124.570 122.820 0.149 0.000 1.930 363 A HA -0.066 4.286 4.320 0.054 0.000 0.217 363 A C 2.236 179.909 177.584 0.147 0.000 1.175 363 A CA 1.734 53.868 52.037 0.163 0.000 0.627 363 A CB -0.501 18.642 19.000 0.239 0.000 0.815 363 A HN 0.477 nan 8.150 nan 0.000 0.443 364 K N -0.295 120.178 120.400 0.121 0.000 2.155 364 K HA -0.188 4.165 4.320 0.054 0.000 0.203 364 K C 1.586 178.284 176.600 0.163 0.000 1.052 364 K CA 1.656 58.010 56.287 0.111 0.000 0.948 364 K CB -0.219 32.315 32.500 0.057 0.000 0.728 364 K HN 0.460 nan 8.250 nan 0.000 0.448 365 D N -0.198 120.281 120.400 0.131 0.000 2.097 365 D HA -0.122 4.550 4.640 0.054 0.000 0.197 365 D C 1.405 177.785 176.300 0.132 0.000 0.984 365 D CA 1.932 56.005 54.000 0.122 0.000 0.826 365 D CB 0.108 40.962 40.800 0.090 0.000 0.973 365 D HN 0.175 nan 8.370 nan 0.000 0.460 366 T N -0.840 113.790 114.554 0.126 0.000 2.652 366 T HA -0.242 4.141 4.350 0.054 0.000 0.267 366 T C 1.622 176.398 174.700 0.127 0.000 1.039 366 T CA 1.582 63.746 62.100 0.106 0.000 1.153 366 T CB -0.896 68.031 68.868 0.097 0.000 0.863 366 T HN 0.340 nan 8.240 nan 0.000 0.428 367 Y N 2.222 122.549 120.300 0.046 0.000 2.070 367 Y HA -0.274 4.308 4.550 0.053 0.000 0.280 367 Y C 2.518 178.459 175.900 0.068 0.000 1.148 367 Y CA 1.942 60.069 58.100 0.045 0.000 1.125 367 Y CB -0.622 37.871 38.460 0.055 0.000 0.975 367 Y HN 0.267 nan 8.280 nan 0.000 0.492 368 N N -0.422 118.527 118.700 0.415 0.000 2.036 368 N HA -0.266 4.506 4.740 0.054 0.000 0.195 368 N C 1.611 177.210 175.510 0.148 0.000 1.037 368 N CA 1.966 55.222 53.050 0.343 0.000 0.855 368 N CB -0.115 38.548 38.487 0.293 0.000 1.033 368 N HN 0.163 nan 8.380 nan 0.000 0.423 369 K N 0.943 121.400 120.400 0.096 0.000 2.097 369 K HA 0.014 4.366 4.320 0.054 0.000 0.205 369 K C 1.884 178.472 176.600 -0.021 0.000 1.050 369 K CA 1.035 57.349 56.287 0.045 0.000 0.938 369 K CB -0.027 32.500 32.500 0.046 0.000 0.718 369 K HN 0.198 nan 8.250 nan 0.000 0.442 370 K N -0.241 120.124 120.400 -0.059 0.000 2.057 370 K HA 0.005 4.357 4.320 0.054 0.000 0.206 370 K C 1.987 178.463 176.600 -0.206 0.000 1.050 370 K CA 0.901 57.120 56.287 -0.114 0.000 0.935 370 K CB -0.080 32.352 32.500 -0.113 0.000 0.715 370 K HN 0.094 nan 8.250 nan 0.000 0.439 371 M N 0.935 120.337 119.600 -0.329 0.000 2.149 371 M HA -0.181 4.332 4.480 0.054 0.000 0.261 371 M C 1.988 178.021 176.300 -0.444 0.000 1.064 371 M CA 1.530 56.534 55.300 -0.493 0.000 1.102 371 M CB -0.638 31.528 32.600 -0.725 0.000 1.369 371 M HN 0.099 nan 8.290 nan 0.000 0.408 372 E N 0.580 120.628 120.200 -0.254 0.000 2.209 372 E HA -0.204 4.178 4.350 0.054 0.000 0.196 372 E C 1.560 178.107 176.600 -0.089 0.000 0.993 372 E CA 1.674 58.003 56.400 -0.118 0.000 0.819 372 E CB 0.079 29.808 29.700 0.047 0.000 0.745 372 E HN 0.637 nan 8.360 nan 0.000 0.477 373 E N 0.295 120.440 120.200 -0.093 0.000 2.015 373 E HA -0.153 4.230 4.350 0.054 0.000 0.191 373 E C 2.270 178.830 176.600 -0.066 0.000 0.991 373 E CA 1.495 57.860 56.400 -0.058 0.000 0.802 373 E CB -0.377 29.290 29.700 -0.054 0.000 0.759 373 E HN 0.360 nan 8.360 nan 0.000 0.447 374 I N 1.271 121.774 120.570 -0.112 0.000 2.113 374 I HA -0.274 3.928 4.170 0.054 0.000 0.238 374 I C 2.578 178.644 176.117 -0.085 0.000 1.070 374 I CA 0.783 62.022 61.300 -0.102 0.000 1.332 374 I CB -0.656 37.263 38.000 -0.134 0.000 1.044 374 I HN 0.211 nan 8.210 nan 0.000 0.402 375 C N 0.930 120.138 119.300 -0.155 0.000 2.425 375 C HA 0.132 4.624 4.460 0.054 0.000 0.277 375 C C 1.380 176.415 174.990 0.075 0.000 1.280 375 C CA 0.970 59.942 59.018 -0.077 0.000 1.744 375 C CB -1.586 25.982 27.740 -0.286 0.000 1.989 375 C HN 0.830 nan 8.230 nan 0.000 0.491 376 G N -1.559 107.264 108.800 0.039 0.000 2.785 376 G HA2 0.170 4.162 3.960 0.054 0.000 0.686 376 G HA3 0.170 4.162 3.960 0.054 0.000 0.686 376 G C 0.493 175.481 174.900 0.146 0.000 1.155 376 G CA -0.264 44.903 45.100 0.112 0.000 0.760 376 G HN 0.625 nan 8.290 nan 0.000 0.624 377 G N -0.341 108.518 108.800 0.099 0.000 2.432 377 G HA2 0.122 4.114 3.960 0.054 0.000 0.219 377 G HA3 0.122 4.114 3.960 0.054 0.000 0.219 377 G C 0.992 176.023 174.900 0.219 0.000 1.135 377 G CA 2.232 47.363 45.100 0.051 0.000 0.767 377 G HN 0.713 nan 8.290 nan 0.000 0.550 378 D N -1.275 119.321 120.400 0.326 0.000 2.954 378 D HA 0.205 4.877 4.640 0.054 0.000 0.266 378 D C 0.759 177.191 176.300 0.221 0.000 1.277 378 D CA 0.531 54.737 54.000 0.343 0.000 1.130 378 D CB 0.691 41.582 40.800 0.152 0.000 1.440 378 D HN 0.210 nan 8.370 nan 0.000 0.427 379 K N 0.465 120.961 120.400 0.161 0.000 2.466 379 K HA 0.589 4.941 4.320 0.054 0.000 0.260 379 K C -2.609 174.067 176.600 0.125 0.000 1.011 379 K CA -1.488 54.870 56.287 0.119 0.000 0.871 379 K CB 2.788 35.335 32.500 0.078 0.000 1.404 379 K HN -0.055 nan 8.250 nan 0.000 0.450 380 P HA 0.353 nan 4.420 nan 0.000 0.293 380 P C -0.755 176.745 177.300 0.333 0.000 1.305 380 P CA -0.818 62.431 63.100 0.248 0.000 0.874 380 P CB 0.353 32.253 31.700 0.334 0.000 1.288 381 F N -0.178 119.772 119.950 0.000 0.000 2.642 381 F HA 0.282 4.841 4.527 0.054 0.000 0.371 381 F C -0.545 175.260 175.800 0.008 0.000 1.120 381 F CA -0.777 57.223 58.000 -0.001 0.000 1.331 381 F CB -0.844 38.153 39.000 -0.005 0.000 1.044 381 F HN 0.029 nan 8.300 nan 0.000 0.594 382 L N 3.658 124.861 121.223 -0.034 0.000 2.410 382 L HA 0.595 4.968 4.340 0.054 0.000 0.270 382 L C -0.284 176.536 176.870 -0.082 0.000 0.983 382 L CA -0.944 53.813 54.840 -0.138 0.000 0.822 382 L CB 1.634 43.663 42.059 -0.049 0.000 1.285 382 L HN 1.064 nan 8.230 nan 0.000 0.409 383 A N 6.032 128.777 122.820 -0.125 0.000 2.488 383 A HA 0.368 4.720 4.320 0.054 0.000 0.249 383 A C -1.661 175.918 177.584 -0.008 0.000 1.083 383 A CA -0.829 51.175 52.037 -0.055 0.000 0.768 383 A CB 0.008 18.966 19.000 -0.070 0.000 1.017 383 A HN 0.653 nan 8.150 nan 0.000 0.496 384 P HA -0.215 nan 4.420 nan 0.000 0.217 384 P C 0.901 178.236 177.300 0.058 0.000 1.162 384 P CA 1.936 65.063 63.100 0.046 0.000 0.901 384 P CB 0.054 31.776 31.700 0.037 0.000 0.793 385 N N -1.119 117.603 118.700 0.036 0.000 2.223 385 N HA -0.130 4.642 4.740 0.054 0.000 0.185 385 N C 1.243 176.769 175.510 0.027 0.000 1.016 385 N CA 1.256 54.328 53.050 0.036 0.000 0.863 385 N CB -0.885 37.613 38.487 0.019 0.000 0.983 385 N HN 0.190 nan 8.380 nan 0.000 0.429 386 D N 0.034 120.437 120.400 0.005 0.000 2.117 386 D HA -0.070 4.602 4.640 0.054 0.000 0.198 386 D C 1.954 178.256 176.300 0.003 0.000 0.982 386 D CA 0.352 54.344 54.000 -0.014 0.000 0.828 386 D CB -0.407 40.363 40.800 -0.050 0.000 0.967 386 D HN 0.092 nan 8.370 nan 0.000 0.464 387 L N 0.842 122.086 121.223 0.036 0.000 2.012 387 L HA -0.233 4.139 4.340 0.054 0.000 0.210 387 L C 2.395 179.319 176.870 0.090 0.000 1.073 387 L CA 1.709 56.597 54.840 0.081 0.000 0.748 387 L CB -0.696 41.462 42.059 0.164 0.000 0.891 387 L HN -0.040 nan 8.230 nan 0.000 0.431 388 Q N -0.800 119.078 119.800 0.129 0.000 2.012 388 Q HA -0.283 4.089 4.340 0.054 0.000 0.211 388 Q C 2.134 178.156 176.000 0.038 0.000 1.009 388 Q CA 3.602 59.474 55.803 0.115 0.000 0.866 388 Q CB -0.651 28.161 28.738 0.124 0.000 0.945 388 Q HN 0.670 nan 8.270 nan 0.000 0.414 389 T N -1.550 113.013 114.554 0.016 0.000 2.788 389 T HA -0.111 4.271 4.350 0.054 0.000 0.268 389 T C 1.797 176.470 174.700 -0.044 0.000 1.044 389 T CA 1.190 63.281 62.100 -0.015 0.000 1.139 389 T CB -0.230 68.628 68.868 -0.016 0.000 0.867 389 T HN 0.074 nan 8.240 nan 0.000 0.454 390 K N 0.850 121.223 120.400 -0.046 0.000 2.002 390 K HA -0.126 4.226 4.320 0.054 0.000 0.209 390 K C 2.238 178.779 176.600 -0.098 0.000 1.048 390 K CA 2.115 58.356 56.287 -0.076 0.000 0.930 390 K CB -1.020 31.428 32.500 -0.086 0.000 0.714 390 K HN 0.716 nan 8.250 nan 0.000 0.438 391 H N 1.355 120.307 119.070 -0.197 0.000 2.252 391 H HA -0.174 4.414 4.556 0.054 0.000 0.292 391 H C 1.760 177.030 175.328 -0.098 0.000 1.082 391 H CA 2.774 58.684 56.048 -0.231 0.000 1.229 391 H CB -0.434 28.954 29.762 -0.624 0.000 1.353 391 H HN 0.081 nan 8.280 nan 0.000 0.488 392 L N 0.925 121.849 121.223 -0.499 0.000 2.201 392 L HA -0.045 4.327 4.340 0.054 0.000 0.212 392 L C 2.621 179.347 176.870 -0.239 0.000 1.105 392 L CA 1.863 56.412 54.840 -0.486 0.000 0.775 392 L CB -1.631 40.285 42.059 -0.238 0.000 0.913 392 L HN 0.632 nan 8.230 nan 0.000 0.440 393 Q N 0.301 120.008 119.800 -0.155 0.000 2.046 393 Q HA -0.154 4.219 4.340 0.054 0.000 0.200 393 Q C 2.038 177.991 176.000 -0.078 0.000 0.975 393 Q CA 1.533 57.278 55.803 -0.096 0.000 0.836 393 Q CB -0.625 28.069 28.738 -0.073 0.000 0.896 393 Q HN 0.431 nan 8.270 nan 0.000 0.428 394 L N 1.115 122.285 121.223 -0.088 0.000 2.275 394 L HA -0.051 4.322 4.340 0.054 0.000 0.215 394 L C 2.487 179.433 176.870 0.125 0.000 1.119 394 L CA 1.525 56.344 54.840 -0.035 0.000 0.790 394 L CB -0.466 41.488 42.059 -0.174 0.000 0.919 394 L HN 0.278 nan 8.230 nan 0.000 0.443 395 K N 0.261 120.687 120.400 0.044 0.000 2.044 395 K HA -0.181 4.171 4.320 0.054 0.000 0.204 395 K C 2.016 178.585 176.600 -0.052 0.000 1.049 395 K CA 1.442 57.713 56.287 -0.026 0.000 0.945 395 K CB 0.100 32.406 32.500 -0.323 0.000 0.724 395 K HN 0.542 nan 8.250 nan 0.000 0.440 396 E N 1.000 121.155 120.200 -0.075 0.000 2.077 396 E HA -0.256 4.127 4.350 0.054 0.000 0.193 396 E C 1.864 178.459 176.600 -0.007 0.000 0.989 396 E CA 1.683 58.056 56.400 -0.045 0.000 0.800 396 E CB -0.357 29.313 29.700 -0.049 0.000 0.746 396 E HN 0.542 nan 8.360 nan 0.000 0.452 397 E N 0.878 121.078 120.200 0.001 0.000 2.107 397 E HA -0.141 4.242 4.350 0.054 0.000 0.191 397 E C 2.136 178.765 176.600 0.049 0.000 0.982 397 E CA 1.235 57.646 56.400 0.018 0.000 0.809 397 E CB -0.169 29.534 29.700 0.005 0.000 0.756 397 E HN 0.191 nan 8.360 nan 0.000 0.459 398 S N -0.073 115.672 115.700 0.075 0.000 2.402 398 S HA -0.064 4.439 4.470 0.054 0.000 0.229 398 S C 1.964 176.626 174.600 0.104 0.000 1.021 398 S CA 0.851 59.117 58.200 0.110 0.000 0.974 398 S CB -0.118 63.192 63.200 0.183 0.000 0.800 398 S HN 0.267 nan 8.310 nan 0.000 0.484 399 V N 1.915 121.864 119.914 0.059 0.000 2.407 399 V HA -0.148 4.005 4.120 0.054 0.000 0.248 399 V C 2.377 178.551 176.094 0.133 0.000 1.055 399 V CA 1.706 64.044 62.300 0.064 0.000 1.049 399 V CB -0.517 31.302 31.823 -0.006 0.000 0.662 399 V HN 0.467 nan 8.190 nan 0.000 0.455 400 K N -0.073 120.379 120.400 0.087 0.000 2.026 400 K HA -0.198 4.155 4.320 0.054 0.000 0.208 400 K C 2.146 178.800 176.600 0.091 0.000 1.048 400 K CA 1.665 57.999 56.287 0.079 0.000 0.929 400 K CB -0.523 32.003 32.500 0.043 0.000 0.713 400 K HN 0.384 nan 8.250 nan 0.000 0.439 401 L N 0.888 122.167 121.223 0.093 0.000 2.042 401 L HA -0.169 4.204 4.340 0.054 0.000 0.210 401 L C 1.990 178.920 176.870 0.100 0.000 1.076 401 L CA 1.645 56.533 54.840 0.080 0.000 0.749 401 L CB -1.114 40.993 42.059 0.079 0.000 0.893 401 L HN 0.111 nan 8.230 nan 0.000 0.432 402 F N 0.997 120.958 119.950 0.018 0.000 2.120 402 F HA -0.261 4.299 4.527 0.055 0.000 0.300 402 F C 2.499 178.310 175.800 0.018 0.000 1.095 402 F CA 2.146 60.157 58.000 0.018 0.000 1.249 402 F CB -0.193 38.819 39.000 0.020 0.000 0.995 402 F HN 0.117 nan 8.300 nan 0.000 0.480 403 R N -0.075 120.529 120.500 0.174 0.000 2.115 403 R HA -0.017 4.355 4.340 0.054 0.000 0.230 403 R C 2.600 178.881 176.300 -0.032 0.000 1.111 403 R CA 1.035 57.179 56.100 0.073 0.000 0.976 403 R CB -1.165 29.205 30.300 0.117 0.000 0.870 403 R HN 0.456 nan 8.270 nan 0.000 0.445 404 G N 1.357 110.144 108.800 -0.021 0.000 2.404 404 G HA2 -0.171 3.821 3.960 0.054 0.000 0.215 404 G HA3 -0.171 3.821 3.960 0.054 0.000 0.215 404 G C 0.684 175.541 174.900 -0.070 0.000 1.174 404 G CA 0.585 45.665 45.100 -0.033 0.000 0.780 404 G HN 0.254 nan 8.290 nan 0.000 0.537 405 V N 1.239 121.087 119.914 -0.110 0.000 2.928 405 V HA 0.244 4.396 4.120 0.054 0.000 0.307 405 V C 0.636 176.641 176.094 -0.149 0.000 1.105 405 V CA -0.445 61.776 62.300 -0.132 0.000 1.223 405 V CB 0.727 32.443 31.823 -0.178 0.000 0.930 405 V HN 0.535 nan 8.190 nan 0.000 0.499 406 K N 4.144 124.480 120.400 -0.107 0.000 2.298 406 K HA 0.319 4.672 4.320 0.054 0.000 0.280 406 K C -0.772 175.759 176.600 -0.114 0.000 1.032 406 K CA -0.364 55.870 56.287 -0.090 0.000 0.958 406 K CB 0.768 33.235 32.500 -0.054 0.000 0.978 406 K HN 0.713 nan 8.250 nan 0.000 0.472 407 K N 4.176 124.517 120.400 -0.099 0.000 2.358 407 K HA 0.234 4.586 4.320 0.054 0.000 0.260 407 K C 1.095 177.656 176.600 -0.065 0.000 0.956 407 K CA -0.528 55.703 56.287 -0.094 0.000 0.834 407 K CB 1.432 33.885 32.500 -0.079 0.000 1.102 407 K HN 0.580 nan 8.250 nan 0.000 0.431 408 M N 0.725 120.273 119.600 -0.086 0.000 2.065 408 M HA -0.135 4.377 4.480 0.054 0.000 0.259 408 M C 1.821 178.030 176.300 -0.152 0.000 1.069 408 M CA 2.294 57.527 55.300 -0.111 0.000 1.110 408 M CB -0.781 31.743 32.600 -0.128 0.000 1.328 408 M HN 0.929 nan 8.290 nan 0.000 0.405 409 G N -0.777 107.892 108.800 -0.218 0.000 2.421 409 G HA2 0.176 4.168 3.960 0.054 0.000 0.216 409 G HA3 0.176 4.168 3.960 0.054 0.000 0.216 409 G C 0.672 175.500 174.900 -0.121 0.000 1.171 409 G CA 0.948 45.810 45.100 -0.397 0.000 0.775 409 G HN 0.751 nan 8.290 nan 0.000 0.543 410 G N -0.781 108.037 108.800 0.029 0.000 2.627 410 G HA2 0.060 4.053 3.960 0.054 0.000 0.680 410 G HA3 0.060 4.053 3.960 0.054 0.000 0.680 410 G C 0.450 175.442 174.900 0.154 0.000 1.341 410 G CA 0.274 45.420 45.100 0.076 0.000 0.835 410 G HN 0.282 nan 8.290 nan 0.000 0.643 411 E N 1.054 121.322 120.200 0.113 0.000 2.086 411 E HA -0.328 4.054 4.350 0.054 0.000 0.205 411 E C 1.872 178.558 176.600 0.144 0.000 1.027 411 E CA 2.140 58.614 56.400 0.123 0.000 0.830 411 E CB -0.232 29.518 29.700 0.083 0.000 0.751 411 E HN 0.667 nan 8.360 nan 0.000 0.456 412 E N 1.110 121.386 120.200 0.127 0.000 2.065 412 E HA -0.211 4.171 4.350 0.054 0.000 0.201 412 E C 1.914 178.598 176.600 0.141 0.000 1.016 412 E CA 1.510 57.976 56.400 0.110 0.000 0.818 412 E CB -0.904 28.855 29.700 0.098 0.000 0.749 412 E HN 0.392 nan 8.360 nan 0.000 0.453 413 F N 0.998 120.985 119.950 0.062 0.000 2.171 413 F HA -0.175 4.384 4.527 0.054 0.000 0.300 413 F C 2.385 178.292 175.800 0.178 0.000 1.090 413 F CA 1.348 59.404 58.000 0.093 0.000 1.293 413 F CB -0.072 38.983 39.000 0.092 0.000 1.013 413 F HN -0.063 nan 8.300 nan 0.000 0.486 414 S N 0.044 115.981 115.700 0.396 0.000 2.368 414 S HA -0.136 4.366 4.470 0.054 0.000 0.224 414 S C 2.045 176.827 174.600 0.302 0.000 1.029 414 S CA 0.906 59.348 58.200 0.403 0.000 0.988 414 S CB -0.199 63.184 63.200 0.305 0.000 0.838 414 S HN 0.349 nan 8.310 nan 0.000 0.462 415 R N 0.790 121.386 120.500 0.159 0.000 2.139 415 R HA -0.161 4.211 4.340 0.054 0.000 0.243 415 R C 2.384 178.667 176.300 -0.028 0.000 1.145 415 R CA 1.673 57.815 56.100 0.071 0.000 0.976 415 R CB -0.303 30.018 30.300 0.035 0.000 0.866 415 R HN 0.403 nan 8.270 nan 0.000 0.449 416 R N -0.265 120.159 120.500 -0.127 0.000 2.120 416 R HA -0.144 4.228 4.340 0.054 0.000 0.234 416 R C 1.436 177.536 176.300 -0.333 0.000 1.123 416 R CA 1.660 57.585 56.100 -0.291 0.000 0.975 416 R CB -0.879 29.136 30.300 -0.476 0.000 0.866 416 R HN 0.275 nan 8.270 nan 0.000 0.446 417 Y N 0.239 120.495 120.300 -0.073 0.000 2.337 417 Y HA 0.061 4.644 4.550 0.055 0.000 0.293 417 Y C 2.192 177.953 175.900 -0.233 0.000 1.123 417 Y CA 0.833 58.896 58.100 -0.061 0.000 1.201 417 Y CB -0.079 38.453 38.460 0.119 0.000 1.011 417 Y HN 0.002 nan 8.280 nan 0.000 0.545 418 L N 0.277 121.425 121.223 -0.125 0.000 1.997 418 L HA -0.394 3.979 4.340 0.054 0.000 0.216 418 L C 2.153 178.861 176.870 -0.270 0.000 1.074 418 L CA 1.981 56.604 54.840 -0.361 0.000 0.763 418 L CB -0.429 41.554 42.059 -0.126 0.000 0.890 418 L HN 0.396 nan 8.230 nan 0.000 0.434 419 Q N -0.873 118.827 119.800 -0.167 0.000 2.077 419 Q HA -0.345 4.027 4.340 0.054 0.000 0.206 419 Q C 2.092 178.008 176.000 -0.140 0.000 0.989 419 Q CA 2.191 57.911 55.803 -0.139 0.000 0.853 419 Q CB -0.351 28.314 28.738 -0.122 0.000 0.907 419 Q HN 0.579 nan 8.270 nan 0.000 0.418 420 Q N 0.651 120.369 119.800 -0.138 0.000 2.077 420 Q HA -0.243 4.129 4.340 0.054 0.000 0.206 420 Q C 2.132 178.064 176.000 -0.113 0.000 0.989 420 Q CA 1.551 57.295 55.803 -0.098 0.000 0.853 420 Q CB -0.173 28.541 28.738 -0.039 0.000 0.907 420 Q HN 0.370 nan 8.270 nan 0.000 0.418 421 L N 1.003 122.113 121.223 -0.187 0.000 2.046 421 L HA -0.181 4.191 4.340 0.054 0.000 0.208 421 L C 1.885 178.639 176.870 -0.193 0.000 1.077 421 L CA 2.006 56.715 54.840 -0.218 0.000 0.747 421 L CB -0.380 41.433 42.059 -0.410 0.000 0.896 421 L HN 0.264 nan 8.230 nan 0.000 0.432 422 E N -0.856 119.230 120.200 -0.188 0.000 2.077 422 E HA -0.174 4.208 4.350 0.054 0.000 0.193 422 E C 2.109 178.651 176.600 -0.096 0.000 0.989 422 E CA 1.441 57.757 56.400 -0.140 0.000 0.800 422 E CB -0.178 29.454 29.700 -0.115 0.000 0.746 422 E HN 0.531 nan 8.360 nan 0.000 0.452 423 S N 1.005 116.653 115.700 -0.087 0.000 2.387 423 S HA -0.111 4.391 4.470 0.054 0.000 0.226 423 S C 1.786 176.354 174.600 -0.053 0.000 1.026 423 S CA 0.775 58.940 58.200 -0.057 0.000 0.972 423 S CB -0.092 63.074 63.200 -0.057 0.000 0.814 423 S HN 0.260 nan 8.310 nan 0.000 0.477 424 E N 0.746 120.905 120.200 -0.069 0.000 2.204 424 E HA -0.025 4.357 4.350 0.054 0.000 0.194 424 E C 1.763 178.316 176.600 -0.077 0.000 0.989 424 E CA 0.735 57.100 56.400 -0.058 0.000 0.824 424 E CB -0.169 29.502 29.700 -0.049 0.000 0.756 424 E HN 0.513 nan 8.360 nan 0.000 0.477 425 I N 1.180 121.664 120.570 -0.143 0.000 2.500 425 I HA -0.166 4.036 4.170 0.054 0.000 0.252 425 I C 1.502 177.581 176.117 -0.063 0.000 1.142 425 I CA 0.638 61.774 61.300 -0.273 0.000 1.451 425 I CB -0.175 37.504 38.000 -0.535 0.000 1.093 425 I HN -0.052 nan 8.210 nan 0.000 0.430 426 D N 1.371 121.781 120.400 0.017 0.000 2.144 426 D HA -0.163 4.509 4.640 0.054 0.000 0.200 426 D C 2.021 178.367 176.300 0.077 0.000 0.978 426 D CA 1.208 55.274 54.000 0.109 0.000 0.833 426 D CB -0.112 40.734 40.800 0.077 0.000 0.961 426 D HN 0.462 nan 8.370 nan 0.000 0.470 427 E N 0.215 120.429 120.200 0.024 0.000 2.152 427 E HA -0.026 4.356 4.350 0.054 0.000 0.192 427 E C 2.203 178.810 176.600 0.012 0.000 0.983 427 E CA 0.241 56.641 56.400 0.000 0.000 0.818 427 E CB 0.020 29.709 29.700 -0.018 0.000 0.758 427 E HN 0.253 nan 8.360 nan 0.000 0.467 428 L N 0.417 121.674 121.223 0.056 0.000 2.056 428 L HA -0.157 4.215 4.340 0.054 0.000 0.207 428 L C 2.523 179.559 176.870 0.278 0.000 1.078 428 L CA 1.337 56.245 54.840 0.114 0.000 0.749 428 L CB -0.495 41.694 42.059 0.217 0.000 0.901 428 L HN 0.273 nan 8.230 nan 0.000 0.433 429 Y N 0.872 121.263 120.300 0.151 0.000 2.081 429 Y HA -0.350 4.232 4.550 0.054 0.000 0.280 429 Y C 2.668 178.594 175.900 0.045 0.000 1.163 429 Y CA 1.582 59.736 58.100 0.089 0.000 1.135 429 Y CB -0.019 38.254 38.460 -0.311 0.000 0.970 429 Y HN 0.005 nan 8.280 nan 0.000 0.498 430 I N 0.787 121.281 120.570 -0.127 0.000 2.087 430 I HA -0.474 3.728 4.170 0.054 0.000 0.240 430 I C 2.733 178.778 176.117 -0.120 0.000 1.054 430 I CA 2.161 63.329 61.300 -0.220 0.000 1.311 430 I CB -0.687 37.229 38.000 -0.139 0.000 1.024 430 I HN 0.458 nan 8.210 nan 0.000 0.402 431 Q N 0.271 120.017 119.800 -0.090 0.000 2.217 431 Q HA -0.276 4.096 4.340 0.054 0.000 0.209 431 Q C 2.073 178.012 176.000 -0.102 0.000 0.988 431 Q CA 2.072 57.795 55.803 -0.133 0.000 0.878 431 Q CB -0.335 28.268 28.738 -0.224 0.000 0.909 431 Q HN 0.624 nan 8.270 nan 0.000 0.424 432 Y N 0.061 120.395 120.300 0.057 0.000 2.475 432 Y HA -0.005 4.577 4.550 0.053 0.000 0.289 432 Y C 2.096 178.049 175.900 0.088 0.000 1.121 432 Y CA 0.404 58.569 58.100 0.109 0.000 1.257 432 Y CB 0.281 38.847 38.460 0.177 0.000 1.026 432 Y HN 0.136 nan 8.280 nan 0.000 0.555 433 I N -0.632 119.998 120.570 0.100 0.000 2.315 433 I HA -0.237 3.965 4.170 0.054 0.000 0.248 433 I C 2.133 178.271 176.117 0.036 0.000 1.117 433 I CA 1.021 62.324 61.300 0.006 0.000 1.404 433 I CB -0.430 37.452 38.000 -0.197 0.000 1.071 433 I HN 0.029 nan 8.210 nan 0.000 0.419 434 K N 0.842 121.257 120.400 0.025 0.000 2.015 434 K HA -0.275 4.077 4.320 0.054 0.000 0.216 434 K C 2.248 178.902 176.600 0.090 0.000 1.052 434 K CA 1.916 58.225 56.287 0.036 0.000 0.937 434 K CB -0.581 31.931 32.500 0.020 0.000 0.719 434 K HN 0.309 nan 8.250 nan 0.000 0.446 435 H N -0.097 119.002 119.070 0.049 0.000 2.293 435 H HA -0.103 4.486 4.556 0.054 0.000 0.300 435 H C 1.917 177.300 175.328 0.091 0.000 1.082 435 H CA 2.281 58.377 56.048 0.080 0.000 1.308 435 H CB -0.467 29.379 29.762 0.139 0.000 1.375 435 H HN 0.298 nan 8.280 nan 0.000 0.495 436 N N 0.532 119.343 118.700 0.184 0.000 2.037 436 N HA -0.183 4.589 4.740 0.054 0.000 0.196 436 N C 0.061 175.594 175.510 0.039 0.000 1.034 436 N CA 1.833 54.945 53.050 0.104 0.000 0.861 436 N CB -0.429 38.137 38.487 0.133 0.000 1.039 436 N HN 0.384 nan 8.380 nan 0.000 0.427 437 D N -0.716 119.703 120.400 0.033 0.000 2.848 437 D HA 0.136 4.808 4.640 0.054 0.000 0.232 437 D C -0.405 175.887 176.300 -0.013 0.000 1.107 437 D CA 0.250 54.258 54.000 0.013 0.000 1.020 437 D CB -0.141 40.663 40.800 0.007 0.000 1.148 437 D HN 0.113 nan 8.370 nan 0.000 0.453 438 S N 0.213 115.891 115.700 -0.037 0.000 3.021 438 S HA 0.072 4.574 4.470 0.054 0.000 0.252 438 S C -0.117 174.454 174.600 -0.048 0.000 0.996 438 S CA -0.792 57.369 58.200 -0.065 0.000 1.084 438 S CB 0.025 63.138 63.200 -0.145 0.000 1.021 438 S HN 0.295 nan 8.310 nan 0.000 0.566 439 K N 1.094 121.490 120.400 -0.007 0.000 2.507 439 K HA 0.517 4.869 4.320 0.054 0.000 0.253 439 K C -0.612 175.995 176.600 0.011 0.000 0.969 439 K CA -0.718 55.574 56.287 0.009 0.000 0.908 439 K CB 0.829 33.383 32.500 0.089 0.000 1.127 439 K HN -0.168 nan 8.250 nan 0.000 0.437 440 N N 0.000 118.692 118.700 -0.014 0.000 1.763 440 N HA 0.000 4.772 4.740 0.054 0.000 0.220 440 N CA 0.000 53.045 53.050 -0.009 0.000 0.885 440 N CB 0.000 38.476 38.487 -0.018 0.000 1.341 440 N HN 0.000 nan 8.380 nan 0.000 0.667