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 3bxw_1_B DATA FIRST_RESID 11 DATA SEQUENCE TLLEKSQFSD KPVQDRGLVV TDLKAESVVL EHRSYCSAKA RDRHFAGDVL DATA SEQUENCE GYVTPWNSHG YDVTKVFGSK FTQISPVWLQ LKRRGREMFE VTGLHDVDQG DATA SEQUENCE WMRAVRKHAK GLHIVPRLLF EDWTYDDFRN VLDSEDEIEE LSKTVVQVAK DATA SEQUENCE NQHFDGFVVE VWNQLLSXKR VGLIHMLTHL AEALHQARLL ALLVIPPAIT DATA SEQUENCE PGTDQLGMFT HKEFEQLAPV LDGFSLMTYD YSTAHQPGPN APLSWVRACV DATA SEQUENCE QVLDPKSKWR SKILLGLNFY GMDYATSKDA REPVVGARYI QTLKDHRPRM DATA SEQUENCE VWDSQASEHF FEYKKSRSGR HVVFYPTLKS LQVRLELARE LGVGVSIWEL DATA SEQUENCE GQGLDYFYDL L 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 11 T HA 0.000 nan 4.350 nan 0.000 0.228 11 T C 0.000 174.666 174.700 -0.056 0.000 1.109 11 T CA 0.000 62.069 62.100 -0.052 0.000 1.349 11 T CB 0.000 68.834 68.868 -0.056 0.000 0.612 12 L N 2.907 124.090 121.223 -0.066 0.000 2.276 12 L HA 0.529 4.869 4.340 0.000 0.000 0.286 12 L C -0.435 176.400 176.870 -0.058 0.000 1.061 12 L CA -0.791 54.008 54.840 -0.069 0.000 0.807 12 L CB 1.104 43.109 42.059 -0.090 0.000 1.177 12 L HN 0.190 nan 8.230 nan 0.000 0.429 13 L N 4.520 125.712 121.223 -0.053 0.000 2.477 13 L HA 0.092 4.432 4.340 0.000 0.000 0.272 13 L C 0.086 176.928 176.870 -0.047 0.000 1.157 13 L CA 0.766 55.578 54.840 -0.047 0.000 0.889 13 L CB 0.305 42.338 42.059 -0.043 0.000 1.158 13 L HN 0.558 nan 8.230 nan 0.000 0.473 14 E N 5.015 125.187 120.200 -0.047 0.000 2.235 14 E HA 0.244 4.594 4.350 0.000 0.000 0.252 14 E C -0.664 175.889 176.600 -0.078 0.000 0.886 14 E CA -0.701 55.671 56.400 -0.046 0.000 0.767 14 E CB 0.812 30.500 29.700 -0.020 0.000 1.205 14 E HN 0.531 nan 8.360 nan 0.000 0.421 15 K N 0.805 121.147 120.400 -0.096 0.000 2.402 15 K HA 0.009 4.329 4.320 0.000 0.000 0.265 15 K C 0.787 177.295 176.600 -0.152 0.000 0.978 15 K CA 0.889 57.107 56.287 -0.115 0.000 0.913 15 K CB 0.556 32.989 32.500 -0.111 0.000 0.954 15 K HN 0.571 nan 8.250 nan 0.000 0.511 16 S N -0.586 115.017 115.700 -0.162 0.000 2.648 16 S HA -0.031 4.440 4.470 0.000 0.000 0.270 16 S C 0.425 174.852 174.600 -0.288 0.000 1.082 16 S CA -0.526 57.558 58.200 -0.192 0.000 1.116 16 S CB 0.283 63.391 63.200 -0.154 0.000 1.040 16 S HN 0.613 nan 8.310 nan 0.000 0.572 17 Q N 0.203 119.832 119.800 -0.285 0.000 2.212 17 Q HA 0.594 4.934 4.340 0.000 0.000 0.238 17 Q C -1.133 174.644 176.000 -0.372 0.000 0.955 17 Q CA -0.868 54.681 55.803 -0.424 0.000 0.906 17 Q CB 0.555 29.136 28.738 -0.262 0.000 1.215 17 Q HN 0.310 nan 8.270 nan 0.000 0.478 18 F N -0.178 119.666 119.950 -0.178 0.000 2.375 18 F HA 0.347 4.874 4.527 0.000 0.000 0.313 18 F C 0.600 176.331 175.800 -0.114 0.000 1.176 18 F CA -0.543 57.314 58.000 -0.239 0.000 1.142 18 F CB 0.919 39.747 39.000 -0.287 0.000 1.275 18 F HN 0.360 nan 8.300 nan 0.000 0.544 19 S N -0.272 115.520 115.700 0.154 0.000 2.718 19 S HA 0.236 4.706 4.470 0.000 0.000 0.300 19 S C 0.421 175.084 174.600 0.104 0.000 1.117 19 S CA -0.692 57.572 58.200 0.107 0.000 1.002 19 S CB 1.352 64.616 63.200 0.107 0.000 1.092 19 S HN 0.530 nan 8.310 nan 0.000 0.542 20 D N 0.733 121.181 120.400 0.080 0.000 2.213 20 D HA 0.079 4.719 4.640 0.000 0.000 0.205 20 D C 0.001 176.347 176.300 0.076 0.000 0.961 20 D CA 1.081 55.124 54.000 0.071 0.000 0.853 20 D CB 0.339 41.171 40.800 0.053 0.000 0.967 20 D HN 0.350 nan 8.370 nan 0.000 0.496 21 K N 0.939 121.387 120.400 0.079 0.000 2.328 21 K HA 0.387 4.707 4.320 0.000 0.000 0.246 21 K C -2.595 174.061 176.600 0.093 0.000 0.955 21 K CA -1.821 54.513 56.287 0.077 0.000 0.817 21 K CB 2.709 35.242 32.500 0.055 0.000 1.208 21 K HN -0.141 nan 8.250 nan 0.000 0.432 22 P HA -0.035 nan 4.420 nan 0.000 0.274 22 P C 1.149 178.475 177.300 0.044 0.000 1.256 22 P CA -0.395 62.748 63.100 0.073 0.000 0.795 22 P CB 0.661 32.350 31.700 -0.017 0.000 1.038 23 V N -0.578 119.366 119.914 0.051 0.000 2.324 23 V HA -0.287 3.833 4.120 0.000 0.000 0.250 23 V C 2.204 178.287 176.094 -0.019 0.000 1.060 23 V CA 2.223 64.543 62.300 0.033 0.000 1.042 23 V CB -1.958 29.852 31.823 -0.022 0.000 0.650 23 V HN 0.618 nan 8.190 nan 0.000 0.450 24 Q N 0.083 119.842 119.800 -0.068 0.000 2.561 24 Q HA -0.163 4.177 4.340 0.000 0.000 0.217 24 Q C 0.530 176.503 176.000 -0.046 0.000 0.980 24 Q CA 1.721 57.479 55.803 -0.074 0.000 0.927 24 Q CB -0.545 28.123 28.738 -0.116 0.000 0.980 24 Q HN 0.729 nan 8.270 nan 0.000 0.525 25 D N 0.373 120.757 120.400 -0.026 0.000 2.513 25 D HA 0.182 4.822 4.640 0.000 0.000 0.222 25 D C 0.389 176.695 176.300 0.010 0.000 1.210 25 D CA -0.100 53.896 54.000 -0.006 0.000 0.825 25 D CB 0.526 41.326 40.800 0.000 0.000 1.037 25 D HN 0.229 nan 8.370 nan 0.000 0.506 26 R N -0.369 120.140 120.500 0.016 0.000 2.565 26 R HA 0.284 4.624 4.340 0.000 0.000 0.347 26 R C 1.011 177.324 176.300 0.022 0.000 1.010 26 R CA 0.109 56.226 56.100 0.029 0.000 1.126 26 R CB 1.107 31.439 30.300 0.053 0.000 1.331 26 R HN 0.010 nan 8.270 nan 0.000 0.552 27 G N 1.270 110.074 108.800 0.007 0.000 2.225 27 G HA2 -0.289 3.671 3.960 0.000 0.000 0.267 27 G HA3 -0.289 3.671 3.960 0.000 0.000 0.267 27 G C 0.580 175.481 174.900 0.002 0.000 1.024 27 G CA 0.304 45.403 45.100 -0.002 0.000 0.784 27 G HN 0.337 nan 8.290 nan 0.000 0.507 28 L N -0.639 120.592 121.223 0.014 0.000 2.446 28 L HA 0.220 4.560 4.340 0.000 0.000 0.219 28 L C 1.814 178.680 176.870 -0.007 0.000 1.116 28 L CA 0.466 55.326 54.840 0.033 0.000 0.844 28 L CB 0.511 42.627 42.059 0.095 0.000 0.970 28 L HN 0.250 nan 8.230 nan 0.000 0.457 29 V N 2.844 122.733 119.914 -0.041 0.000 2.153 29 V HA 0.204 4.324 4.120 0.000 0.000 0.250 29 V C 0.026 176.071 176.094 -0.083 0.000 1.334 29 V CA -0.440 61.818 62.300 -0.071 0.000 1.249 29 V CB 0.206 31.979 31.823 -0.083 0.000 1.371 29 V HN 0.056 nan 8.190 nan 0.000 0.498 30 V N 2.860 122.724 119.914 -0.083 0.000 3.019 30 V HA 0.595 4.715 4.120 0.000 0.000 0.317 30 V C 0.779 176.768 176.094 -0.176 0.000 1.094 30 V CA 0.139 62.367 62.300 -0.119 0.000 1.000 30 V CB 1.383 33.160 31.823 -0.077 0.000 1.060 30 V HN 0.380 nan 8.190 nan 0.000 0.443 31 T N 0.027 114.403 114.554 -0.296 0.000 3.031 31 T HA 0.061 4.411 4.350 0.000 0.000 0.254 31 T C 0.562 175.171 174.700 -0.152 0.000 1.060 31 T CA 1.292 63.056 62.100 -0.561 0.000 1.135 31 T CB -0.299 68.031 68.868 -0.897 0.000 0.896 31 T HN 0.963 nan 8.240 nan 0.000 0.472 32 D N 1.911 122.262 120.400 -0.081 0.000 2.522 32 D HA 0.235 4.875 4.640 0.000 0.000 0.218 32 D C -0.398 175.915 176.300 0.023 0.000 1.149 32 D CA -0.146 53.860 54.000 0.010 0.000 0.981 32 D CB -0.472 40.318 40.800 -0.016 0.000 1.041 32 D HN 0.300 nan 8.370 nan 0.000 0.518 33 L N 2.573 123.834 121.223 0.063 0.000 2.399 33 L HA 0.439 4.779 4.340 0.000 0.000 0.266 33 L C 0.262 177.120 176.870 -0.020 0.000 1.114 33 L CA -0.608 54.214 54.840 -0.030 0.000 0.804 33 L CB 0.950 42.879 42.059 -0.217 0.000 1.146 33 L HN 0.161 nan 8.230 nan 0.000 0.451 34 K N 2.061 122.439 120.400 -0.036 0.000 2.463 34 K HA 0.351 4.671 4.320 0.000 0.000 0.255 34 K C 0.482 177.038 176.600 -0.073 0.000 0.942 34 K CA -0.370 55.891 56.287 -0.044 0.000 0.814 34 K CB 1.934 34.414 32.500 -0.033 0.000 1.122 34 K HN 0.720 nan 8.250 nan 0.000 0.425 35 A N 3.234 125.984 122.820 -0.117 0.000 1.929 35 A HA -0.289 4.031 4.320 0.000 0.000 0.221 35 A C 1.745 179.228 177.584 -0.168 0.000 1.211 35 A CA 2.112 54.034 52.037 -0.193 0.000 0.657 35 A CB -0.395 18.442 19.000 -0.272 0.000 0.827 35 A HN 0.864 nan 8.150 nan 0.000 0.462 36 E N -0.062 120.062 120.200 -0.126 0.000 2.204 36 E HA -0.142 4.208 4.350 0.000 0.000 0.195 36 E C 2.002 178.560 176.600 -0.070 0.000 0.990 36 E CA 1.273 57.611 56.400 -0.104 0.000 0.821 36 E CB -0.984 28.667 29.700 -0.082 0.000 0.750 36 E HN 0.550 nan 8.360 nan 0.000 0.477 37 S N 0.510 116.183 115.700 -0.045 0.000 2.383 37 S HA -0.073 4.397 4.470 0.000 0.000 0.227 37 S C 2.074 176.684 174.600 0.016 0.000 1.026 37 S CA 0.908 59.104 58.200 -0.007 0.000 0.981 37 S CB -0.114 63.093 63.200 0.011 0.000 0.818 37 S HN 0.160 nan 8.310 nan 0.000 0.472 38 V N 1.415 121.335 119.914 0.009 0.000 2.307 38 V HA -0.065 4.055 4.120 0.000 0.000 0.245 38 V C 2.480 178.543 176.094 -0.052 0.000 1.045 38 V CA 1.696 64.027 62.300 0.051 0.000 1.024 38 V CB -0.657 31.217 31.823 0.084 0.000 0.651 38 V HN 0.560 nan 8.190 nan 0.000 0.449 39 V N -0.140 119.706 119.914 -0.114 0.000 2.759 39 V HA -0.142 3.978 4.120 0.000 0.000 0.256 39 V C 2.126 178.231 176.094 0.018 0.000 1.080 39 V CA 2.180 64.415 62.300 -0.108 0.000 1.101 39 V CB 0.009 31.723 31.823 -0.182 0.000 0.698 39 V HN 0.518 nan 8.190 nan 0.000 0.477 40 L N 0.204 121.411 121.223 -0.026 0.000 2.162 40 L HA 0.137 4.477 4.340 0.000 0.000 0.205 40 L C 2.262 179.091 176.870 -0.069 0.000 1.086 40 L CA 1.847 56.666 54.840 -0.035 0.000 0.778 40 L CB -0.452 41.587 42.059 -0.033 0.000 0.928 40 L HN 0.352 nan 8.230 nan 0.000 0.446 41 E N -1.231 118.904 120.200 -0.108 0.000 2.489 41 E HA -0.050 4.300 4.350 0.000 0.000 0.204 41 E C 1.786 177.978 176.600 -0.681 0.000 1.006 41 E CA 0.380 56.651 56.400 -0.215 0.000 0.936 41 E CB -0.229 29.475 29.700 0.007 0.000 1.002 41 E HN 0.709 nan 8.360 nan 0.000 0.488 42 H N 1.849 120.367 119.070 -0.920 0.000 2.353 42 H HA -0.039 4.517 4.556 0.000 0.000 0.298 42 H C 1.512 176.567 175.328 -0.455 0.000 1.103 42 H CA 1.318 56.653 56.048 -1.189 0.000 1.293 42 H CB -0.211 29.213 29.762 -0.563 0.000 1.372 42 H HN 0.046 nan 8.280 nan 0.000 0.501 43 R N 0.505 120.512 120.500 -0.822 0.000 2.153 43 R HA 0.046 4.386 4.340 0.000 0.000 0.218 43 R C 1.205 177.516 176.300 0.018 0.000 1.072 43 R CA 0.625 56.517 56.100 -0.346 0.000 0.990 43 R CB 0.113 30.158 30.300 -0.425 0.000 0.889 43 R HN 0.090 nan 8.270 nan 0.000 0.452 44 S N 1.653 117.317 115.700 -0.059 0.000 3.065 44 S HA 0.060 4.530 4.470 0.000 0.000 0.311 44 S C -0.501 174.253 174.600 0.257 0.000 1.204 44 S CA -0.679 57.555 58.200 0.056 0.000 1.040 44 S CB -0.346 62.853 63.200 -0.002 0.000 1.436 44 S HN 0.193 nan 8.310 nan 0.000 0.532 45 Y N 0.984 121.503 120.300 0.366 0.000 2.519 45 Y HA 0.652 5.202 4.550 0.000 0.000 0.324 45 Y C 0.358 176.444 175.900 0.310 0.000 1.214 45 Y CA -1.945 56.383 58.100 0.380 0.000 1.260 45 Y CB -0.062 38.698 38.460 0.499 0.000 1.311 45 Y HN 0.282 nan 8.280 nan 0.000 0.505 46 C N 2.768 122.335 119.300 0.444 0.000 2.252 46 C HA 0.234 4.694 4.460 0.000 0.000 0.342 46 C C 1.844 176.989 174.990 0.259 0.000 1.110 46 C CA 0.492 59.665 59.018 0.257 0.000 1.581 46 C CB -1.500 26.384 27.740 0.241 0.000 2.087 46 C HN 1.034 nan 8.230 nan 0.000 0.500 47 S N 3.974 119.604 115.700 -0.116 0.000 2.402 47 S HA -0.068 4.402 4.470 0.000 0.000 0.229 47 S C 2.051 176.595 174.600 -0.095 0.000 1.021 47 S CA 1.634 59.641 58.200 -0.320 0.000 0.974 47 S CB -0.050 62.400 63.200 -1.249 0.000 0.800 47 S HN 0.980 nan 8.310 nan 0.000 0.484 48 A N 1.858 124.666 122.820 -0.021 0.000 1.834 48 A HA -0.100 4.220 4.320 0.000 0.000 0.216 48 A C 1.865 179.488 177.584 0.065 0.000 1.203 48 A CA 1.607 53.660 52.037 0.027 0.000 0.621 48 A CB -0.585 18.446 19.000 0.053 0.000 0.841 48 A HN 0.616 nan 8.150 nan 0.000 0.446 49 K N 0.316 120.789 120.400 0.122 0.000 2.589 49 K HA 0.354 4.674 4.320 0.000 0.000 0.204 49 K C 1.377 178.098 176.600 0.201 0.000 1.029 49 K CA 0.320 56.700 56.287 0.155 0.000 1.177 49 K CB -0.123 32.506 32.500 0.215 0.000 0.902 49 K HN 0.444 nan 8.250 nan 0.000 0.501 50 A N 1.525 124.462 122.820 0.195 0.000 2.131 50 A HA -0.157 4.163 4.320 0.000 0.000 0.220 50 A C 1.659 179.376 177.584 0.221 0.000 1.158 50 A CA 1.138 53.320 52.037 0.242 0.000 0.665 50 A CB -0.123 18.895 19.000 0.031 0.000 0.795 50 A HN 0.286 nan 8.150 nan 0.000 0.460 51 R N -0.339 120.243 120.500 0.137 0.000 2.509 51 R HA 0.138 4.478 4.340 0.000 0.000 0.300 51 R C -1.085 175.220 176.300 0.008 0.000 0.985 51 R CA -0.189 55.956 56.100 0.075 0.000 1.092 51 R CB 0.227 30.514 30.300 -0.023 0.000 1.237 51 R HN 0.326 nan 8.270 nan 0.000 0.546 52 D N 1.203 121.607 120.400 0.007 0.000 2.177 52 D HA 0.210 4.850 4.640 0.000 0.000 0.247 52 D C -0.149 176.006 176.300 -0.243 0.000 1.063 52 D CA -0.172 53.753 54.000 -0.125 0.000 0.867 52 D CB 1.135 41.854 40.800 -0.136 0.000 1.168 52 D HN -0.204 nan 8.370 nan 0.000 0.445 53 R N 1.821 122.157 120.500 -0.273 0.000 2.229 53 R HA 0.273 4.613 4.340 0.000 0.000 0.328 53 R C 0.259 176.362 176.300 -0.329 0.000 1.009 53 R CA -0.528 55.438 56.100 -0.222 0.000 0.864 53 R CB 1.148 31.383 30.300 -0.109 0.000 1.085 53 R HN 0.553 nan 8.270 nan 0.000 0.453 54 H N 1.642 120.749 119.070 0.061 0.000 2.586 54 H HA 0.096 4.652 4.556 0.000 0.000 0.273 54 H C -0.494 174.911 175.328 0.127 0.000 0.997 54 H CA 0.243 56.333 56.048 0.069 0.000 1.177 54 H CB 0.447 30.246 29.762 0.062 0.000 1.471 54 H HN 0.335 nan 8.280 nan 0.000 0.538 55 F N 0.438 120.396 119.950 0.014 0.000 2.551 55 F HA 0.564 5.091 4.527 0.000 0.000 0.316 55 F C 0.094 175.872 175.800 -0.037 0.000 1.089 55 F CA -0.849 57.144 58.000 -0.012 0.000 0.915 55 F CB 1.578 40.558 39.000 -0.033 0.000 1.186 55 F HN -0.131 nan 8.300 nan 0.000 0.456 56 A N 3.287 125.675 122.820 -0.721 0.000 2.382 56 A HA 0.504 4.824 4.320 0.000 0.000 0.228 56 A C 0.833 178.100 177.584 -0.529 0.000 1.217 56 A CA 0.379 52.142 52.037 -0.458 0.000 0.923 56 A CB -0.660 18.163 19.000 -0.296 0.000 0.979 56 A HN 0.892 nan 8.150 nan 0.000 0.515 57 G N -0.319 107.867 108.800 -1.023 0.000 2.562 57 G HA2 0.431 4.391 3.960 0.000 0.000 0.275 57 G HA3 0.431 4.391 3.960 0.000 0.000 0.275 57 G C -1.087 173.787 174.900 -0.044 0.000 1.196 57 G CA -0.353 44.474 45.100 -0.454 0.000 0.908 57 G HN 0.109 nan 8.290 nan 0.000 0.524 58 D N -0.550 119.899 120.400 0.082 0.000 2.425 58 D HA 0.232 4.873 4.640 0.000 0.000 0.247 58 D C 0.271 176.703 176.300 0.219 0.000 1.147 58 D CA 0.182 54.256 54.000 0.123 0.000 0.879 58 D CB 1.663 42.522 40.800 0.098 0.000 1.179 58 D HN 0.202 nan 8.370 nan 0.000 0.456 59 V N 4.032 124.043 119.914 0.162 0.000 2.398 59 V HA 0.506 4.626 4.120 0.000 0.000 0.286 59 V C -1.130 175.068 176.094 0.173 0.000 1.026 59 V CA -0.832 61.532 62.300 0.108 0.000 0.868 59 V CB 1.442 33.235 31.823 -0.050 0.000 0.982 59 V HN 0.349 nan 8.190 nan 0.000 0.443 60 L N 6.986 128.289 121.223 0.133 0.000 2.296 60 L HA 0.971 5.311 4.340 0.000 0.000 0.286 60 L C 0.279 177.158 176.870 0.015 0.000 1.023 60 L CA 0.373 55.239 54.840 0.042 0.000 0.812 60 L CB 1.317 43.321 42.059 -0.090 0.000 1.223 60 L HN 0.834 nan 8.230 nan 0.000 0.421 61 G N 3.541 112.253 108.800 -0.147 0.000 2.461 61 G HA2 0.484 4.444 3.960 0.000 0.000 0.323 61 G HA3 0.484 4.444 3.960 0.000 0.000 0.323 61 G C -1.708 172.911 174.900 -0.467 0.000 1.229 61 G CA -0.313 44.584 45.100 -0.338 0.000 0.941 61 G HN 0.487 nan 8.290 nan 0.000 0.477 62 Y N 0.532 120.643 120.300 -0.316 0.000 2.387 62 Y HA 0.561 5.111 4.550 0.000 0.000 0.330 62 Y C 0.255 175.810 175.900 -0.575 0.000 1.133 62 Y CA -0.518 57.339 58.100 -0.405 0.000 1.152 62 Y CB 2.552 40.781 38.460 -0.385 0.000 1.215 62 Y HN 0.314 nan 8.280 nan 0.000 0.466 63 V N 2.203 121.824 119.914 -0.488 0.000 2.577 63 V HA 0.489 4.609 4.120 0.000 0.000 0.303 63 V C -0.499 175.129 176.094 -0.777 0.000 1.042 63 V CA -0.907 60.988 62.300 -0.675 0.000 0.872 63 V CB 2.015 33.337 31.823 -0.835 0.000 0.998 63 V HN 0.869 nan 8.190 nan 0.000 0.423 64 T N 1.968 116.033 114.554 -0.815 0.000 2.912 64 T HA 0.544 4.894 4.350 0.000 0.000 0.288 64 T C -2.331 172.005 174.700 -0.607 0.000 1.030 64 T CA -2.240 59.242 62.100 -1.030 0.000 1.020 64 T CB 2.408 70.087 68.868 -1.981 0.000 1.056 64 T HN 0.344 nan 8.240 nan 0.000 0.480 65 P HA 0.075 nan 4.420 nan 0.000 0.223 65 P C 0.809 178.185 177.300 0.126 0.000 1.151 65 P CA 0.506 63.686 63.100 0.133 0.000 0.787 65 P CB -0.140 31.730 31.700 0.284 0.000 0.788 66 W N -2.021 119.357 121.300 0.131 0.000 2.905 66 W HA 0.232 4.892 4.660 0.000 0.000 0.251 66 W C -0.042 176.536 176.519 0.097 0.000 1.305 66 W CA 0.080 57.484 57.345 0.099 0.000 1.465 66 W CB -1.076 28.439 29.460 0.093 0.000 1.122 66 W HN -0.223 nan 8.180 nan 0.000 0.659 67 N N 1.114 119.779 118.700 -0.058 0.000 2.790 67 N HA 0.024 4.764 4.740 0.000 0.000 0.256 67 N C 0.694 176.232 175.510 0.046 0.000 1.409 67 N CA 0.397 53.468 53.050 0.034 0.000 0.799 67 N CB 1.157 39.625 38.487 -0.032 0.000 1.170 67 N HN 0.133 nan 8.380 nan 0.000 0.507 68 S N -0.809 114.961 115.700 0.116 0.000 2.500 68 S HA -0.180 4.290 4.470 0.000 0.000 0.239 68 S C 1.622 176.355 174.600 0.222 0.000 0.989 68 S CA 0.767 59.063 58.200 0.160 0.000 0.951 68 S CB -0.278 62.910 63.200 -0.021 0.000 0.759 68 S HN 0.568 nan 8.310 nan 0.000 0.523 69 H N 1.984 121.115 119.070 0.102 0.000 2.489 69 H HA 0.099 4.655 4.556 0.000 0.000 0.293 69 H C 2.042 177.432 175.328 0.103 0.000 1.066 69 H CA 1.150 57.264 56.048 0.111 0.000 1.305 69 H CB -0.883 28.951 29.762 0.121 0.000 1.386 69 H HN 0.432 nan 8.280 nan 0.000 0.551 70 G N -1.155 107.623 108.800 -0.036 0.000 2.443 70 G HA2 -0.259 3.701 3.960 0.000 0.000 0.219 70 G HA3 -0.259 3.701 3.960 0.000 0.000 0.219 70 G C 1.196 175.980 174.900 -0.194 0.000 1.131 70 G CA 0.657 45.641 45.100 -0.194 0.000 0.775 70 G HN 0.469 nan 8.290 nan 0.000 0.547 71 Y N 1.042 121.216 120.300 -0.210 0.000 2.181 71 Y HA -0.074 4.477 4.550 0.000 0.000 0.288 71 Y C 2.645 178.629 175.900 0.139 0.000 1.146 71 Y CA 1.453 59.460 58.100 -0.155 0.000 1.164 71 Y CB 0.146 38.361 38.460 -0.409 0.000 0.982 71 Y HN 0.173 nan 8.280 nan 0.000 0.515 72 D N -0.748 119.737 120.400 0.141 0.000 2.194 72 D HA -0.113 4.527 4.640 0.000 0.000 0.204 72 D C 2.264 178.518 176.300 -0.077 0.000 0.964 72 D CA 1.010 55.047 54.000 0.062 0.000 0.846 72 D CB -0.063 40.773 40.800 0.061 0.000 0.962 72 D HN 0.171 nan 8.370 nan 0.000 0.490 73 V N 1.489 121.276 119.914 -0.212 0.000 2.343 73 V HA -0.219 3.901 4.120 0.000 0.000 0.247 73 V C 2.508 178.510 176.094 -0.153 0.000 1.051 73 V CA 1.817 63.975 62.300 -0.236 0.000 1.036 73 V CB -0.734 30.866 31.823 -0.371 0.000 0.654 73 V HN 0.213 nan 8.190 nan 0.000 0.451 74 T N -0.895 113.588 114.554 -0.118 0.000 2.833 74 T HA -0.212 4.138 4.350 0.000 0.000 0.269 74 T C 1.945 176.569 174.700 -0.127 0.000 1.054 74 T CA 1.404 63.434 62.100 -0.117 0.000 1.135 74 T CB -0.143 68.743 68.868 0.030 0.000 0.869 74 T HN 0.408 nan 8.240 nan 0.000 0.466 75 K N 0.414 120.758 120.400 -0.093 0.000 2.025 75 K HA -0.031 4.290 4.320 0.000 0.000 0.207 75 K C 2.282 178.608 176.600 -0.458 0.000 1.049 75 K CA 0.920 57.082 56.287 -0.209 0.000 0.933 75 K CB -0.219 32.235 32.500 -0.076 0.000 0.714 75 K HN 0.125 nan 8.250 nan 0.000 0.438 76 V N 0.241 119.878 119.914 -0.461 0.000 2.379 76 V HA -0.170 3.950 4.120 0.000 0.000 0.245 76 V C 1.334 176.905 176.094 -0.873 0.000 1.044 76 V CA 1.592 63.443 62.300 -0.749 0.000 1.036 76 V CB -0.302 30.971 31.823 -0.918 0.000 0.664 76 V HN 0.206 nan 8.190 nan 0.000 0.453 77 F N 0.338 120.136 119.950 -0.252 0.000 2.647 77 F HA 0.408 4.935 4.527 0.000 0.000 0.300 77 F C 1.997 177.903 175.800 0.177 0.000 1.106 77 F CA 0.359 58.333 58.000 -0.042 0.000 1.313 77 F CB -0.479 38.478 39.000 -0.073 0.000 1.007 77 F HN 0.103 nan 8.300 nan 0.000 0.536 78 G N -0.117 108.793 108.800 0.182 0.000 2.485 78 G HA2 -0.270 3.690 3.960 0.000 0.000 0.221 78 G HA3 -0.270 3.690 3.960 0.000 0.000 0.221 78 G C 1.824 176.930 174.900 0.345 0.000 1.115 78 G CA 1.317 46.568 45.100 0.252 0.000 0.751 78 G HN 0.344 nan 8.290 nan 0.000 0.567 79 S N -0.045 115.883 115.700 0.380 0.000 2.423 79 S HA -0.008 4.462 4.470 0.000 0.000 0.231 79 S C 1.999 176.666 174.600 0.111 0.000 1.014 79 S CA 0.835 59.137 58.200 0.170 0.000 0.965 79 S CB -0.058 63.181 63.200 0.066 0.000 0.785 79 S HN 0.465 nan 8.310 nan 0.000 0.495 80 K N 0.081 120.564 120.400 0.138 0.000 2.505 80 K HA 0.148 4.468 4.320 0.000 0.000 0.192 80 K C -0.636 175.748 176.600 -0.360 0.000 1.025 80 K CA 0.273 56.507 56.287 -0.089 0.000 1.086 80 K CB 0.111 32.548 32.500 -0.105 0.000 0.840 80 K HN 0.235 nan 8.250 nan 0.000 0.514 81 F N -1.563 118.415 119.950 0.047 0.000 2.561 81 F HA 0.201 4.728 4.527 0.000 0.000 0.321 81 F C 1.382 177.151 175.800 -0.052 0.000 1.065 81 F CA -0.782 57.219 58.000 0.001 0.000 0.934 81 F CB 2.111 41.096 39.000 -0.025 0.000 1.215 81 F HN -0.286 nan 8.300 nan 0.000 0.471 82 T N -0.082 114.544 114.554 0.121 0.000 3.034 82 T HA 0.142 4.492 4.350 0.000 0.000 0.248 82 T C -0.136 174.528 174.700 -0.060 0.000 1.040 82 T CA 0.581 62.668 62.100 -0.021 0.000 1.107 82 T CB 0.114 68.978 68.868 -0.005 0.000 0.932 82 T HN 0.421 nan 8.240 nan 0.000 0.474 83 Q N -0.024 119.790 119.800 0.024 0.000 2.379 83 Q HA 0.589 4.929 4.340 0.000 0.000 0.278 83 Q C -1.631 174.306 176.000 -0.104 0.000 1.068 83 Q CA -0.558 55.225 55.803 -0.033 0.000 0.816 83 Q CB 2.433 31.151 28.738 -0.034 0.000 1.387 83 Q HN 0.079 nan 8.270 nan 0.000 0.413 84 I N 1.023 121.481 120.570 -0.186 0.000 2.466 84 I HA 0.409 4.579 4.170 0.000 0.000 0.289 84 I C -0.778 175.148 176.117 -0.317 0.000 1.026 84 I CA -0.424 60.696 61.300 -0.300 0.000 1.078 84 I CB 1.936 39.768 38.000 -0.279 0.000 1.249 84 I HN 0.541 nan 8.210 nan 0.000 0.429 85 S N 8.279 123.722 115.700 -0.428 0.000 2.577 85 S HA 0.549 5.019 4.470 0.000 0.000 0.294 85 S C -2.614 171.736 174.600 -0.416 0.000 1.161 85 S CA -1.349 56.608 58.200 -0.406 0.000 1.143 85 S CB 0.623 63.525 63.200 -0.496 0.000 0.991 85 S HN 0.230 nan 8.310 nan 0.000 0.475 86 P HA 0.114 nan 4.420 nan 0.000 0.276 86 P C -0.717 176.070 177.300 -0.856 0.000 1.243 86 P CA -0.331 62.098 63.100 -1.118 0.000 0.768 86 P CB 0.782 31.149 31.700 -2.221 0.000 0.856 87 V N 5.361 124.906 119.914 -0.615 0.000 2.223 87 V HA 0.065 4.185 4.120 0.000 0.000 0.249 87 V C 0.245 176.337 176.094 -0.003 0.000 1.233 87 V CA 0.391 62.580 62.300 -0.186 0.000 1.131 87 V CB -1.103 30.673 31.823 -0.078 0.000 1.298 87 V HN 0.750 nan 8.190 nan 0.000 0.498 88 W N 2.292 123.618 121.300 0.044 0.000 3.097 88 W HA 0.394 5.054 4.660 0.000 0.000 0.245 88 W C 0.286 176.842 176.519 0.061 0.000 1.120 88 W CA -0.426 56.946 57.345 0.045 0.000 1.468 88 W CB 0.155 29.626 29.460 0.017 0.000 0.851 88 W HN 0.288 nan 8.180 nan 0.000 0.692 89 L N 1.813 123.222 121.223 0.309 0.000 2.334 89 L HA 0.516 4.857 4.340 0.000 0.000 0.275 89 L C -0.471 176.496 176.870 0.161 0.000 1.036 89 L CA -0.684 54.288 54.840 0.219 0.000 0.807 89 L CB 0.961 43.150 42.059 0.217 0.000 1.231 89 L HN -0.366 nan 8.230 nan 0.000 0.438 90 Q N 2.028 121.905 119.800 0.128 0.000 2.394 90 Q HA 0.664 5.004 4.340 0.000 0.000 0.273 90 Q C -1.336 174.687 176.000 0.038 0.000 1.089 90 Q CA -0.568 55.295 55.803 0.101 0.000 0.812 90 Q CB 2.901 31.720 28.738 0.135 0.000 1.353 90 Q HN 0.405 nan 8.270 nan 0.000 0.438 91 L N 1.036 122.236 121.223 -0.039 0.000 2.305 91 L HA 0.592 4.932 4.340 0.000 0.000 0.284 91 L C -1.457 175.498 176.870 0.142 0.000 1.013 91 L CA -0.025 54.756 54.840 -0.098 0.000 0.819 91 L CB 0.979 42.750 42.059 -0.479 0.000 1.227 91 L HN 0.493 nan 8.230 nan 0.000 0.417 92 K N 4.577 125.079 120.400 0.170 0.000 2.318 92 K HA 0.564 4.884 4.320 0.000 0.000 0.249 92 K C -0.780 175.782 176.600 -0.064 0.000 0.942 92 K CA -1.004 55.361 56.287 0.131 0.000 0.808 92 K CB 2.079 34.601 32.500 0.036 0.000 1.189 92 K HN 0.390 nan 8.250 nan 0.000 0.428 93 R N 2.489 122.681 120.500 -0.513 0.000 2.198 93 R HA 0.193 4.533 4.340 0.000 0.000 0.339 93 R C 0.421 176.394 176.300 -0.544 0.000 1.020 93 R CA -0.272 55.351 56.100 -0.794 0.000 0.864 93 R CB 0.753 30.292 30.300 -1.268 0.000 1.105 93 R HN 0.528 nan 8.270 nan 0.000 0.463 94 R N 1.125 121.361 120.500 -0.439 0.000 2.210 94 R HA 0.208 4.549 4.340 0.000 0.000 0.203 94 R C 0.920 177.039 176.300 -0.301 0.000 1.010 94 R CA 0.429 56.354 56.100 -0.291 0.000 1.008 94 R CB 0.544 30.727 30.300 -0.195 0.000 0.923 94 R HN 0.771 nan 8.270 nan 0.000 0.469 95 G N -0.100 108.458 108.800 -0.404 0.000 2.342 95 G HA2 0.138 4.098 3.960 0.000 0.000 0.297 95 G HA3 0.138 4.098 3.960 0.000 0.000 0.297 95 G C -1.511 173.152 174.900 -0.396 0.000 1.313 95 G CA -1.069 43.831 45.100 -0.332 0.000 0.830 95 G HN 0.080 nan 8.290 nan 0.000 0.506 96 R N 0.642 120.980 120.500 -0.270 0.000 2.488 96 R HA 0.224 4.564 4.340 0.000 0.000 0.317 96 R C 0.471 176.634 176.300 -0.229 0.000 0.941 96 R CA 1.468 57.431 56.100 -0.230 0.000 1.076 96 R CB -0.510 29.711 30.300 -0.132 0.000 0.917 96 R HN 0.694 nan 8.270 nan 0.000 0.407 97 E N 2.783 122.831 120.200 -0.253 0.000 2.722 97 E HA -0.280 4.070 4.350 0.000 0.000 0.265 97 E C -0.814 175.687 176.600 -0.165 0.000 1.081 97 E CA 1.050 57.390 56.400 -0.100 0.000 0.781 97 E CB -0.793 28.911 29.700 0.007 0.000 1.372 97 E HN 0.662 nan 8.360 nan 0.000 0.423 98 M N 0.650 119.963 119.600 -0.478 0.000 2.018 98 M HA 0.430 4.910 4.480 0.000 0.000 0.311 98 M C -0.650 175.312 176.300 -0.564 0.000 0.928 98 M CA -0.232 54.864 55.300 -0.339 0.000 0.911 98 M CB 0.811 33.255 32.600 -0.261 0.000 1.447 98 M HN -0.066 nan 8.290 nan 0.000 0.407 99 F N 0.812 120.710 119.950 -0.087 0.000 2.575 99 F HA 0.683 5.210 4.527 0.000 0.000 0.330 99 F C 0.146 175.908 175.800 -0.063 0.000 1.056 99 F CA -0.656 57.289 58.000 -0.092 0.000 0.964 99 F CB 1.668 40.629 39.000 -0.065 0.000 1.258 99 F HN 0.433 nan 8.300 nan 0.000 0.484 100 E N 0.328 120.612 120.200 0.139 0.000 2.372 100 E HA 0.547 4.898 4.350 0.000 0.000 0.279 100 E C -2.161 174.480 176.600 0.068 0.000 0.946 100 E CA -0.663 55.783 56.400 0.077 0.000 0.769 100 E CB 2.456 32.176 29.700 0.033 0.000 1.230 100 E HN 0.387 nan 8.360 nan 0.000 0.442 101 V N 3.526 123.479 119.914 0.064 0.000 2.333 101 V HA 0.327 4.447 4.120 0.000 0.000 0.274 101 V C 0.347 176.496 176.094 0.092 0.000 1.028 101 V CA -0.312 62.028 62.300 0.066 0.000 0.851 101 V CB 0.836 32.709 31.823 0.083 0.000 1.000 101 V HN 0.791 nan 8.190 nan 0.000 0.456 102 T N 0.974 115.586 114.554 0.097 0.000 2.936 102 T HA 0.694 5.044 4.350 0.000 0.000 0.282 102 T C 1.047 175.817 174.700 0.115 0.000 1.003 102 T CA 0.165 62.335 62.100 0.116 0.000 1.005 102 T CB 1.675 70.616 68.868 0.121 0.000 1.097 102 T HN 1.552 nan 8.240 nan 0.000 0.532 103 G N 0.021 108.876 108.800 0.091 0.000 2.175 103 G HA2 -0.236 3.724 3.960 0.000 0.000 0.244 103 G HA3 -0.236 3.724 3.960 0.000 0.000 0.244 103 G C 0.784 175.505 174.900 -0.299 0.000 0.982 103 G CA 0.203 45.227 45.100 -0.127 0.000 0.641 103 G HN 0.773 nan 8.290 nan 0.000 0.527 104 L N 0.789 121.975 121.223 -0.061 0.000 2.349 104 L HA -0.088 4.252 4.340 0.000 0.000 0.220 104 L C 2.577 179.370 176.870 -0.127 0.000 1.130 104 L CA 2.038 56.868 54.840 -0.016 0.000 0.791 104 L CB -0.534 41.574 42.059 0.082 0.000 0.918 104 L HN 0.738 nan 8.230 nan 0.000 0.444 105 H N -3.166 115.897 119.070 -0.012 0.000 2.546 105 H HA -0.055 4.501 4.556 0.000 0.000 0.277 105 H C 1.311 176.556 175.328 -0.138 0.000 1.004 105 H CA 0.796 56.812 56.048 -0.053 0.000 1.231 105 H CB -0.381 29.369 29.762 -0.020 0.000 1.382 105 H HN 0.230 nan 8.280 nan 0.000 0.580 106 D N 0.915 120.968 120.400 -0.579 0.000 2.354 106 D HA -0.016 4.624 4.640 0.000 0.000 0.209 106 D C 0.439 176.061 176.300 -1.130 0.000 1.015 106 D CA 0.397 54.034 54.000 -0.605 0.000 0.867 106 D CB 0.332 40.814 40.800 -0.530 0.000 0.933 106 D HN 0.369 nan 8.370 nan 0.000 0.520 107 V N 1.433 120.755 119.914 -0.987 0.000 2.446 107 V HA 0.078 4.198 4.120 0.000 0.000 0.276 107 V C -0.192 175.546 176.094 -0.593 0.000 1.030 107 V CA -0.281 61.261 62.300 -1.262 0.000 1.033 107 V CB 0.910 32.588 31.823 -0.242 0.000 0.993 107 V HN -0.146 nan 8.190 nan 0.000 0.477 108 D N 5.355 125.470 120.400 -0.476 0.000 2.411 108 D HA 0.208 4.848 4.640 0.000 0.000 0.225 108 D C 0.914 177.377 176.300 0.272 0.000 1.156 108 D CA -0.164 53.855 54.000 0.030 0.000 0.874 108 D CB 1.677 42.597 40.800 0.201 0.000 1.034 108 D HN 0.738 nan 8.370 nan 0.000 0.502 109 Q N 2.421 122.318 119.800 0.162 0.000 2.119 109 Q HA -0.049 4.292 4.340 0.000 0.000 0.201 109 Q C 1.814 177.923 176.000 0.181 0.000 0.972 109 Q CA 1.031 56.943 55.803 0.182 0.000 0.847 109 Q CB -0.122 28.680 28.738 0.107 0.000 0.903 109 Q HN 0.657 nan 8.270 nan 0.000 0.433 110 G N -0.365 108.538 108.800 0.172 0.000 2.408 110 G HA2 -0.248 3.712 3.960 0.000 0.000 0.217 110 G HA3 -0.248 3.712 3.960 0.000 0.000 0.217 110 G C 1.193 176.212 174.900 0.198 0.000 1.150 110 G CA 0.549 45.737 45.100 0.148 0.000 0.776 110 G HN 0.447 nan 8.290 nan 0.000 0.542 111 W N 1.204 122.576 121.300 0.121 0.000 2.358 111 W HA -0.011 4.649 4.660 0.000 0.000 0.303 111 W C 2.601 179.212 176.519 0.153 0.000 1.208 111 W CA 1.586 59.028 57.345 0.163 0.000 1.274 111 W CB -0.158 29.477 29.460 0.291 0.000 1.138 111 W HN 0.158 nan 8.180 nan 0.000 0.515 112 M N 0.079 119.729 119.600 0.083 0.000 2.086 112 M HA -0.200 4.280 4.480 0.000 0.000 0.261 112 M C 2.369 178.564 176.300 -0.176 0.000 1.067 112 M CA 2.214 57.409 55.300 -0.174 0.000 1.116 112 M CB -0.812 31.884 32.600 0.159 0.000 1.348 112 M HN 0.003 nan 8.290 nan 0.000 0.407 113 R N 0.690 121.163 120.500 -0.045 0.000 2.105 113 R HA -0.141 4.199 4.340 0.000 0.000 0.239 113 R C 2.086 178.335 176.300 -0.086 0.000 1.135 113 R CA 1.659 57.729 56.100 -0.050 0.000 0.967 113 R CB -0.237 30.062 30.300 -0.002 0.000 0.861 113 R HN 0.360 nan 8.270 nan 0.000 0.442 114 A N 0.572 123.329 122.820 -0.106 0.000 1.873 114 A HA -0.103 4.217 4.320 0.000 0.000 0.215 114 A C 2.274 179.757 177.584 -0.170 0.000 1.186 114 A CA 1.560 53.534 52.037 -0.104 0.000 0.616 114 A CB -0.753 18.213 19.000 -0.057 0.000 0.823 114 A HN 0.337 nan 8.150 nan 0.000 0.442 115 V N -2.164 117.542 119.914 -0.348 0.000 2.515 115 V HA -0.135 3.985 4.120 0.000 0.000 0.250 115 V C 2.027 178.012 176.094 -0.182 0.000 1.058 115 V CA 1.903 63.998 62.300 -0.341 0.000 1.064 115 V CB -0.933 30.506 31.823 -0.641 0.000 0.675 115 V HN 0.493 nan 8.190 nan 0.000 0.461 116 R N 0.432 120.824 120.500 -0.180 0.000 2.276 116 R HA 0.032 4.372 4.340 0.000 0.000 0.203 116 R C 2.286 178.548 176.300 -0.064 0.000 1.017 116 R CA 1.027 57.063 56.100 -0.107 0.000 1.010 116 R CB -0.199 30.041 30.300 -0.101 0.000 0.900 116 R HN 0.648 nan 8.270 nan 0.000 0.469 117 K N 0.376 120.746 120.400 -0.049 0.000 2.021 117 K HA -0.156 4.164 4.320 0.000 0.000 0.205 117 K C 2.065 178.667 176.600 0.003 0.000 1.047 117 K CA 1.162 57.435 56.287 -0.023 0.000 0.943 117 K CB -0.078 32.413 32.500 -0.015 0.000 0.725 117 K HN 0.162 nan 8.250 nan 0.000 0.439 118 H N -0.580 118.441 119.070 -0.081 0.000 2.535 118 H HA 0.142 4.698 4.556 0.000 0.000 0.273 118 H C -0.167 175.120 175.328 -0.068 0.000 0.983 118 H CA 1.164 57.169 56.048 -0.071 0.000 1.238 118 H CB 0.483 30.196 29.762 -0.081 0.000 1.412 118 H HN 0.235 nan 8.280 nan 0.000 0.562 119 A N 1.299 124.138 122.820 0.032 0.000 2.705 119 A HA 0.192 4.512 4.320 0.000 0.000 0.294 119 A C 0.414 177.963 177.584 -0.059 0.000 1.039 119 A CA -0.567 51.463 52.037 -0.012 0.000 1.005 119 A CB -0.216 18.803 19.000 0.032 0.000 1.192 119 A HN 0.260 nan 8.150 nan 0.000 0.513 120 K N 0.321 120.674 120.400 -0.079 0.000 2.586 120 K HA 0.169 4.490 4.320 0.000 0.000 0.280 120 K C 1.242 177.799 176.600 -0.071 0.000 0.972 120 K CA 1.691 57.938 56.287 -0.066 0.000 1.040 120 K CB -0.008 32.447 32.500 -0.076 0.000 0.870 120 K HN 1.256 nan 8.250 nan 0.000 0.497 121 G N 2.988 111.755 108.800 -0.055 0.000 2.132 121 G HA2 -0.257 3.703 3.960 0.000 0.000 0.234 121 G HA3 -0.257 3.703 3.960 0.000 0.000 0.234 121 G C -0.268 174.484 174.900 -0.245 0.000 0.989 121 G CA 0.236 45.285 45.100 -0.085 0.000 0.676 121 G HN 0.580 nan 8.290 nan 0.000 0.522 122 L N 0.916 122.040 121.223 -0.165 0.000 2.282 122 L HA 0.728 5.068 4.340 0.000 0.000 0.288 122 L C 0.183 176.990 176.870 -0.105 0.000 1.033 122 L CA -1.049 53.677 54.840 -0.189 0.000 0.807 122 L CB 0.642 42.648 42.059 -0.089 0.000 1.209 122 L HN 0.283 nan 8.230 nan 0.000 0.423 123 H N 5.627 124.671 119.070 -0.044 0.000 2.552 123 H HA 0.374 4.930 4.556 0.000 0.000 0.311 123 H C -0.488 174.785 175.328 -0.091 0.000 1.071 123 H CA -0.755 55.259 56.048 -0.057 0.000 1.307 123 H CB 1.381 31.115 29.762 -0.046 0.000 1.416 123 H HN 0.518 nan 8.280 nan 0.000 0.464 124 I N 4.787 125.379 120.570 0.036 0.000 2.301 124 I HA 0.073 4.243 4.170 0.000 0.000 0.292 124 I C -0.153 175.901 176.117 -0.104 0.000 1.046 124 I CA -0.629 60.638 61.300 -0.054 0.000 1.282 124 I CB 0.681 38.680 38.000 -0.002 0.000 1.409 124 I HN 0.387 nan 8.210 nan 0.000 0.484 125 V N 5.309 125.115 119.914 -0.181 0.000 2.289 125 V HA 0.440 4.560 4.120 0.000 0.000 0.272 125 V C -2.689 173.239 176.094 -0.277 0.000 1.026 125 V CA -2.486 59.671 62.300 -0.238 0.000 0.807 125 V CB 0.477 32.213 31.823 -0.146 0.000 1.044 125 V HN 0.446 nan 8.190 nan 0.000 0.443 126 P HA 0.161 nan 4.420 nan 0.000 0.267 126 P C -0.170 177.102 177.300 -0.047 0.000 1.200 126 P CA -0.065 62.821 63.100 -0.356 0.000 0.772 126 P CB 0.547 31.895 31.700 -0.586 0.000 0.855 127 R N 2.652 123.155 120.500 0.006 0.000 2.438 127 R HA 0.341 4.681 4.340 0.000 0.000 0.287 127 R C -0.966 175.432 176.300 0.163 0.000 1.077 127 R CA -0.491 55.701 56.100 0.153 0.000 1.034 127 R CB -0.004 30.440 30.300 0.240 0.000 0.993 127 R HN 0.343 nan 8.270 nan 0.000 0.459 128 L N 6.768 128.089 121.223 0.164 0.000 2.337 128 L HA 0.302 4.642 4.340 0.000 0.000 0.269 128 L C -1.185 175.770 176.870 0.143 0.000 1.018 128 L CA -0.357 54.532 54.840 0.083 0.000 0.876 128 L CB 1.311 43.308 42.059 -0.104 0.000 1.236 128 L HN 0.534 nan 8.230 nan 0.000 0.436 129 L N 4.900 126.216 121.223 0.156 0.000 2.265 129 L HA 0.383 4.723 4.340 0.000 0.000 0.288 129 L C -0.732 176.264 176.870 0.210 0.000 1.058 129 L CA -0.171 54.791 54.840 0.203 0.000 0.809 129 L CB 0.668 42.837 42.059 0.183 0.000 1.179 129 L HN 0.462 nan 8.230 nan 0.000 0.429 130 F N 4.428 124.338 119.950 -0.067 0.000 2.502 130 F HA 0.140 4.667 4.527 0.000 0.000 0.371 130 F C 0.788 176.597 175.800 0.015 0.000 1.083 130 F CA 0.070 57.956 58.000 -0.191 0.000 1.174 130 F CB 0.600 39.251 39.000 -0.581 0.000 1.096 130 F HN 0.551 nan 8.300 nan 0.000 0.545 131 E N 2.978 123.356 120.200 0.297 0.000 2.248 131 E HA 0.190 4.540 4.350 0.000 0.000 0.267 131 E C -0.782 176.042 176.600 0.373 0.000 0.877 131 E CA -0.605 55.973 56.400 0.297 0.000 0.759 131 E CB 1.100 30.921 29.700 0.202 0.000 1.182 131 E HN 0.609 nan 8.360 nan 0.000 0.418 132 D N 2.029 122.603 120.400 0.291 0.000 3.068 132 D HA -0.183 4.457 4.640 0.000 0.000 0.218 132 D C -1.181 175.246 176.300 0.211 0.000 1.145 132 D CA 0.734 54.858 54.000 0.206 0.000 0.896 132 D CB -1.229 39.637 40.800 0.110 0.000 1.105 132 D HN 0.383 nan 8.370 nan 0.000 0.423 133 W N 1.104 122.411 121.300 0.011 0.000 2.238 133 W HA 0.386 5.047 4.660 0.000 0.000 0.321 133 W C 1.297 177.816 176.519 0.000 0.000 1.293 133 W CA 0.176 57.442 57.345 -0.131 0.000 1.204 133 W CB 0.644 29.825 29.460 -0.466 0.000 1.167 133 W HN -0.290 nan 8.180 nan 0.000 0.553 134 T N 2.753 117.373 114.554 0.110 0.000 2.912 134 T HA 0.015 4.365 4.350 0.000 0.000 0.280 134 T C 0.683 175.590 174.700 0.346 0.000 0.989 134 T CA -0.422 61.795 62.100 0.195 0.000 0.995 134 T CB 0.783 69.701 68.868 0.084 0.000 1.077 134 T HN 0.432 nan 8.240 nan 0.000 0.531 135 Y N 1.209 121.659 120.300 0.250 0.000 2.181 135 Y HA -0.182 4.368 4.550 0.000 0.000 0.288 135 Y C 1.973 178.013 175.900 0.234 0.000 1.146 135 Y CA 1.813 60.082 58.100 0.281 0.000 1.164 135 Y CB -0.180 38.369 38.460 0.148 0.000 0.982 135 Y HN 0.648 nan 8.280 nan 0.000 0.515 136 D N 0.083 120.621 120.400 0.230 0.000 2.178 136 D HA -0.183 4.457 4.640 0.000 0.000 0.202 136 D C 1.510 177.793 176.300 -0.029 0.000 0.974 136 D CA 1.375 55.422 54.000 0.078 0.000 0.841 136 D CB -0.206 40.665 40.800 0.119 0.000 0.953 136 D HN 0.527 nan 8.370 nan 0.000 0.478 137 D N 0.490 120.853 120.400 -0.062 0.000 2.092 137 D HA -0.133 4.507 4.640 0.000 0.000 0.193 137 D C 2.055 178.325 176.300 -0.050 0.000 0.994 137 D CA 0.732 54.593 54.000 -0.231 0.000 0.828 137 D CB -0.375 40.113 40.800 -0.521 0.000 0.963 137 D HN 0.158 nan 8.370 nan 0.000 0.450 138 F N 1.272 121.336 119.950 0.191 0.000 2.126 138 F HA -0.133 4.394 4.527 0.000 0.000 0.299 138 F C 2.523 178.311 175.800 -0.020 0.000 1.096 138 F CA 0.909 59.022 58.000 0.188 0.000 1.255 138 F CB -0.439 38.597 39.000 0.061 0.000 0.997 138 F HN -0.111 nan 8.300 nan 0.000 0.479 139 R N 0.657 121.139 120.500 -0.030 0.000 2.081 139 R HA -0.165 4.175 4.340 0.000 0.000 0.235 139 R C 1.782 178.079 176.300 -0.005 0.000 1.131 139 R CA 1.685 57.710 56.100 -0.125 0.000 0.960 139 R CB -0.553 29.572 30.300 -0.292 0.000 0.856 139 R HN 0.230 nan 8.270 nan 0.000 0.436 140 N N -0.051 118.651 118.700 0.004 0.000 2.270 140 N HA -0.090 4.650 4.740 0.000 0.000 0.181 140 N C 1.718 177.269 175.510 0.069 0.000 1.016 140 N CA 1.032 54.090 53.050 0.014 0.000 0.870 140 N CB -0.084 38.381 38.487 -0.037 0.000 0.979 140 N HN 0.033 nan 8.380 nan 0.000 0.431 141 V N 0.929 120.927 119.914 0.140 0.000 2.379 141 V HA -0.011 4.109 4.120 0.000 0.000 0.243 141 V C 2.086 178.302 176.094 0.203 0.000 1.035 141 V CA 0.859 63.301 62.300 0.236 0.000 1.035 141 V CB -0.437 31.652 31.823 0.445 0.000 0.673 141 V HN 0.213 nan 8.190 nan 0.000 0.457 142 L N 0.320 121.668 121.223 0.208 0.000 2.362 142 L HA -0.114 4.226 4.340 0.000 0.000 0.219 142 L C 1.998 178.943 176.870 0.124 0.000 1.134 142 L CA 1.358 56.295 54.840 0.163 0.000 0.807 142 L CB -0.496 41.642 42.059 0.132 0.000 0.927 142 L HN 0.387 nan 8.230 nan 0.000 0.447 143 D N -0.664 119.793 120.400 0.094 0.000 2.366 143 D HA -0.040 4.601 4.640 0.000 0.000 0.205 143 D C 0.797 177.136 176.300 0.064 0.000 1.022 143 D CA 0.216 54.254 54.000 0.063 0.000 0.868 143 D CB 0.509 41.333 40.800 0.040 0.000 0.953 143 D HN 0.028 nan 8.370 nan 0.000 0.514 144 S N 0.003 115.751 115.700 0.080 0.000 2.433 144 S HA 0.245 4.716 4.470 0.000 0.000 0.310 144 S C 0.765 175.408 174.600 0.071 0.000 1.097 144 S CA -0.555 57.686 58.200 0.070 0.000 1.103 144 S CB 1.571 64.810 63.200 0.065 0.000 0.992 144 S HN -0.068 nan 8.310 nan 0.000 0.469 145 E N 3.472 123.715 120.200 0.071 0.000 2.150 145 E HA -0.092 4.258 4.350 0.000 0.000 0.193 145 E C 1.051 177.660 176.600 0.015 0.000 0.985 145 E CA 1.675 58.117 56.400 0.069 0.000 0.814 145 E CB 0.079 29.845 29.700 0.109 0.000 0.752 145 E HN 0.758 nan 8.360 nan 0.000 0.466 146 D N 0.312 120.735 120.400 0.038 0.000 2.097 146 D HA -0.142 4.499 4.640 0.000 0.000 0.197 146 D C 1.708 178.038 176.300 0.050 0.000 0.984 146 D CA 0.805 54.829 54.000 0.040 0.000 0.826 146 D CB -0.087 40.741 40.800 0.047 0.000 0.973 146 D HN 0.246 nan 8.370 nan 0.000 0.460 147 E N 0.890 121.141 120.200 0.086 0.000 2.070 147 E HA -0.162 4.188 4.350 0.000 0.000 0.197 147 E C 2.495 179.152 176.600 0.095 0.000 1.004 147 E CA 0.578 57.096 56.400 0.197 0.000 0.805 147 E CB -0.299 29.537 29.700 0.227 0.000 0.744 147 E HN 0.415 nan 8.360 nan 0.000 0.451 148 I N 0.926 121.465 120.570 -0.053 0.000 2.286 148 I HA -0.251 3.919 4.170 0.000 0.000 0.248 148 I C 2.531 178.439 176.117 -0.348 0.000 1.115 148 I CA 1.064 62.209 61.300 -0.257 0.000 1.392 148 I CB -0.242 37.526 38.000 -0.387 0.000 1.065 148 I HN 0.035 nan 8.210 nan 0.000 0.418 149 E N 1.296 121.349 120.200 -0.245 0.000 2.106 149 E HA -0.260 4.090 4.350 0.000 0.000 0.192 149 E C 1.894 178.473 176.600 -0.036 0.000 0.984 149 E CA 1.434 57.776 56.400 -0.095 0.000 0.806 149 E CB -0.018 29.692 29.700 0.016 0.000 0.750 149 E HN 0.381 nan 8.360 nan 0.000 0.458 150 E N 0.255 120.452 120.200 -0.005 0.000 2.028 150 E HA -0.113 4.237 4.350 0.000 0.000 0.191 150 E C 2.192 178.748 176.600 -0.073 0.000 0.988 150 E CA 1.247 57.686 56.400 0.065 0.000 0.799 150 E CB -0.614 29.233 29.700 0.245 0.000 0.755 150 E HN 0.384 nan 8.360 nan 0.000 0.447 151 L N 0.011 120.947 121.223 -0.478 0.000 2.013 151 L HA -0.243 4.097 4.340 0.000 0.000 0.212 151 L C 2.249 178.896 176.870 -0.373 0.000 1.073 151 L CA 1.969 56.247 54.840 -0.936 0.000 0.753 151 L CB -0.441 40.820 42.059 -1.329 0.000 0.890 151 L HN 0.124 nan 8.230 nan 0.000 0.432 152 S N -0.213 115.349 115.700 -0.229 0.000 2.359 152 S HA -0.169 4.301 4.470 0.000 0.000 0.224 152 S C 1.901 176.485 174.600 -0.026 0.000 1.035 152 S CA 1.315 59.465 58.200 -0.082 0.000 1.018 152 S CB -0.207 63.006 63.200 0.021 0.000 0.876 152 S HN 0.357 nan 8.310 nan 0.000 0.448 153 K N 1.088 121.484 120.400 -0.008 0.000 2.097 153 K HA 0.025 4.345 4.320 0.000 0.000 0.206 153 K C 2.251 178.869 176.600 0.029 0.000 1.049 153 K CA 1.182 57.485 56.287 0.027 0.000 0.933 153 K CB -1.284 31.239 32.500 0.038 0.000 0.717 153 K HN 0.351 nan 8.250 nan 0.000 0.442 154 T N 1.284 115.843 114.554 0.009 0.000 2.746 154 T HA -0.085 4.265 4.350 0.000 0.000 0.267 154 T C 2.089 176.799 174.700 0.017 0.000 1.039 154 T CA 1.289 63.405 62.100 0.028 0.000 1.142 154 T CB -0.185 68.711 68.868 0.047 0.000 0.866 154 T HN -0.094 nan 8.240 nan 0.000 0.444 155 V N 1.058 120.947 119.914 -0.042 0.000 2.307 155 V HA -0.110 4.010 4.120 0.000 0.000 0.245 155 V C 2.662 178.848 176.094 0.153 0.000 1.045 155 V CA 1.204 63.457 62.300 -0.077 0.000 1.024 155 V CB -0.601 31.076 31.823 -0.242 0.000 0.651 155 V HN 0.294 nan 8.190 nan 0.000 0.449 156 V N -0.043 119.959 119.914 0.147 0.000 2.407 156 V HA -0.328 3.792 4.120 0.000 0.000 0.248 156 V C 2.433 178.624 176.094 0.162 0.000 1.055 156 V CA 2.328 64.745 62.300 0.196 0.000 1.049 156 V CB -0.651 31.242 31.823 0.118 0.000 0.662 156 V HN 0.657 nan 8.190 nan 0.000 0.455 157 Q N 0.211 120.078 119.800 0.113 0.000 2.050 157 Q HA -0.209 4.131 4.340 0.000 0.000 0.202 157 Q C 2.325 178.375 176.000 0.083 0.000 0.980 157 Q CA 2.702 58.551 55.803 0.077 0.000 0.840 157 Q CB -0.178 28.593 28.738 0.055 0.000 0.898 157 Q HN 0.652 nan 8.270 nan 0.000 0.424 158 V N -1.331 118.672 119.914 0.149 0.000 2.427 158 V HA -0.078 4.042 4.120 0.000 0.000 0.248 158 V C 2.206 178.376 176.094 0.127 0.000 1.051 158 V CA 1.744 64.135 62.300 0.152 0.000 1.048 158 V CB -1.265 30.718 31.823 0.267 0.000 0.666 158 V HN 0.396 nan 8.190 nan 0.000 0.456 159 A N 0.453 123.496 122.820 0.372 0.000 1.908 159 A HA -0.245 4.076 4.320 0.000 0.000 0.218 159 A C 2.235 179.798 177.584 -0.035 0.000 1.181 159 A CA 2.536 54.727 52.037 0.256 0.000 0.627 159 A CB -0.714 18.421 19.000 0.225 0.000 0.818 159 A HN 0.583 nan 8.150 nan 0.000 0.445 160 K N 0.065 120.465 120.400 0.001 0.000 2.001 160 K HA -0.064 4.256 4.320 0.000 0.000 0.208 160 K C 1.776 178.261 176.600 -0.193 0.000 1.048 160 K CA 1.602 57.856 56.287 -0.054 0.000 0.932 160 K CB -0.256 32.239 32.500 -0.008 0.000 0.715 160 K HN 0.449 nan 8.250 nan 0.000 0.437 161 N N 0.347 118.936 118.700 -0.185 0.000 2.289 161 N HA -0.122 4.618 4.740 0.000 0.000 0.184 161 N C 0.969 176.224 175.510 -0.425 0.000 1.016 161 N CA 0.888 53.784 53.050 -0.256 0.000 0.872 161 N CB 0.107 38.508 38.487 -0.143 0.000 0.973 161 N HN 0.255 nan 8.380 nan 0.000 0.433 162 Q N -0.269 119.202 119.800 -0.549 0.000 2.247 162 Q HA 0.080 4.420 4.340 0.000 0.000 0.211 162 Q C -0.550 175.051 176.000 -0.664 0.000 0.861 162 Q CA -0.172 55.192 55.803 -0.731 0.000 0.949 162 Q CB 0.191 28.229 28.738 -1.166 0.000 1.115 162 Q HN 0.350 nan 8.270 nan 0.000 0.507 163 H N -0.625 118.221 119.070 -0.372 0.000 2.819 163 H HA -0.159 4.397 4.556 0.000 0.000 0.315 163 H C -0.910 174.389 175.328 -0.048 0.000 1.242 163 H CA 0.381 56.328 56.048 -0.168 0.000 1.157 163 H CB -2.270 27.444 29.762 -0.080 0.000 1.451 163 H HN 0.064 nan 8.280 nan 0.000 0.430 164 F N 0.304 120.273 119.950 0.032 0.000 2.397 164 F HA 0.244 4.771 4.527 0.000 0.000 0.331 164 F C 1.664 177.371 175.800 -0.155 0.000 1.090 164 F CA -1.143 56.800 58.000 -0.094 0.000 1.065 164 F CB 0.740 39.574 39.000 -0.277 0.000 1.184 164 F HN -0.054 nan 8.300 nan 0.000 0.499 165 D N 0.840 121.256 120.400 0.026 0.000 2.339 165 D HA 0.303 4.943 4.640 0.000 0.000 0.217 165 D C 1.071 177.273 176.300 -0.164 0.000 1.050 165 D CA 0.687 54.640 54.000 -0.079 0.000 0.856 165 D CB 0.622 41.368 40.800 -0.089 0.000 0.922 165 D HN 0.723 nan 8.370 nan 0.000 0.518 166 G N -0.203 108.406 108.800 -0.318 0.000 2.320 166 G HA2 0.200 4.160 3.960 0.000 0.000 0.274 166 G HA3 0.200 4.160 3.960 0.000 0.000 0.274 166 G C -1.654 172.789 174.900 -0.762 0.000 1.324 166 G CA -1.056 43.780 45.100 -0.440 0.000 0.957 166 G HN 0.050 nan 8.290 nan 0.000 0.481 167 F N -1.303 118.630 119.950 -0.028 0.000 2.629 167 F HA 0.695 5.222 4.527 0.000 0.000 0.316 167 F C 0.070 175.841 175.800 -0.048 0.000 1.081 167 F CA -1.053 56.915 58.000 -0.054 0.000 0.954 167 F CB 2.502 41.490 39.000 -0.021 0.000 1.337 167 F HN 0.314 nan 8.300 nan 0.000 0.474 168 V N 2.915 122.939 119.914 0.184 0.000 2.304 168 V HA 0.361 4.481 4.120 0.000 0.000 0.278 168 V C -0.539 175.648 176.094 0.155 0.000 1.018 168 V CA -0.781 61.588 62.300 0.115 0.000 0.814 168 V CB 1.167 33.057 31.823 0.111 0.000 1.021 168 V HN 0.606 nan 8.190 nan 0.000 0.440 169 V N 3.877 123.861 119.914 0.117 0.000 2.546 169 V HA 0.544 4.664 4.120 0.000 0.000 0.284 169 V C 0.078 176.229 176.094 0.094 0.000 1.050 169 V CA 0.077 62.454 62.300 0.129 0.000 0.981 169 V CB 1.568 33.471 31.823 0.134 0.000 0.990 169 V HN 0.974 nan 8.190 nan 0.000 0.474 170 E N 3.770 124.043 120.200 0.122 0.000 2.916 170 E HA 0.407 4.757 4.350 0.000 0.000 0.217 170 E C -0.324 176.281 176.600 0.008 0.000 1.100 170 E CA -0.160 56.282 56.400 0.071 0.000 0.891 170 E CB 1.673 31.427 29.700 0.090 0.000 1.311 170 E HN 0.727 nan 8.360 nan 0.000 0.421 171 V N 5.285 125.116 119.914 -0.138 0.000 3.485 171 V HA 0.062 4.182 4.120 0.000 0.000 0.280 171 V C 1.184 177.158 176.094 -0.200 0.000 1.495 171 V CA -0.281 61.840 62.300 -0.298 0.000 1.018 171 V CB 0.083 31.297 31.823 -1.016 0.000 0.818 171 V HN 0.758 nan 8.190 nan 0.000 0.436 172 W N 2.811 123.985 121.300 -0.210 0.000 2.301 172 W HA -0.293 4.367 4.660 0.000 0.000 0.325 172 W C 2.106 178.556 176.519 -0.114 0.000 1.250 172 W CA 2.731 59.998 57.345 -0.130 0.000 1.261 172 W CB -0.575 28.867 29.460 -0.030 0.000 1.157 172 W HN 0.671 nan 8.180 nan 0.000 0.473 173 N N 0.808 119.569 118.700 0.101 0.000 2.519 173 N HA -0.213 4.527 4.740 0.000 0.000 0.186 173 N C 1.318 176.774 175.510 -0.090 0.000 1.062 173 N CA 1.289 54.353 53.050 0.024 0.000 0.910 173 N CB -0.962 37.556 38.487 0.053 0.000 0.958 173 N HN 0.461 nan 8.380 nan 0.000 0.445 174 Q N -0.389 119.321 119.800 -0.151 0.000 2.436 174 Q HA 0.132 4.472 4.340 0.000 0.000 0.209 174 Q C 1.064 176.888 176.000 -0.294 0.000 0.965 174 Q CA 0.735 56.449 55.803 -0.150 0.000 0.910 174 Q CB 0.285 28.988 28.738 -0.060 0.000 0.980 174 Q HN 0.423 nan 8.270 nan 0.000 0.491 175 L N -2.133 118.825 121.223 -0.441 0.000 3.534 175 L HA 0.091 4.431 4.340 0.000 0.000 0.174 175 L C 0.257 176.934 176.870 -0.323 0.000 1.215 175 L CA -0.488 54.074 54.840 -0.462 0.000 0.857 175 L CB 0.031 41.657 42.059 -0.723 0.000 1.502 175 L HN -0.090 nan 8.230 nan 0.000 0.614 176 L N 1.740 122.707 121.223 -0.427 0.000 3.851 176 L HA -0.216 4.124 4.340 0.000 0.000 0.438 176 L C 0.305 177.078 176.870 -0.162 0.000 1.171 176 L CA 0.973 55.626 54.840 -0.313 0.000 0.895 176 L CB -2.971 38.929 42.059 -0.266 0.000 1.800 176 L HN 0.655 nan 8.230 nan 0.000 0.960 180 R N 0.342 120.760 120.500 -0.137 0.000 2.170 180 R HA -0.123 4.217 4.340 0.000 0.000 0.242 180 R C 1.557 177.789 176.300 -0.113 0.000 1.145 180 R CA 1.671 57.649 56.100 -0.203 0.000 0.984 180 R CB -0.492 29.718 30.300 -0.151 0.000 0.869 180 R HN 0.324 nan 8.270 nan 0.000 0.455 181 V N 0.905 120.791 119.914 -0.046 0.000 2.871 181 V HA 0.111 4.231 4.120 0.000 0.000 0.256 181 V C 1.858 177.973 176.094 0.035 0.000 1.082 181 V CA 1.788 64.092 62.300 0.006 0.000 1.105 181 V CB -0.077 31.748 31.823 0.003 0.000 0.713 181 V HN 0.533 nan 8.190 nan 0.000 0.473 182 G N -0.402 108.405 108.800 0.012 0.000 2.551 182 G HA2 -0.073 3.887 3.960 0.000 0.000 0.216 182 G HA3 -0.073 3.887 3.960 0.000 0.000 0.216 182 G C 1.432 176.370 174.900 0.064 0.000 1.137 182 G CA 0.667 45.804 45.100 0.063 0.000 0.798 182 G HN 0.431 nan 8.290 nan 0.000 0.536 183 L N 0.743 121.944 121.223 -0.035 0.000 2.109 183 L HA 0.157 4.498 4.340 0.000 0.000 0.207 183 L C 2.560 179.447 176.870 0.028 0.000 1.086 183 L CA 1.277 56.063 54.840 -0.091 0.000 0.760 183 L CB -0.535 41.318 42.059 -0.343 0.000 0.910 183 L HN 0.214 nan 8.230 nan 0.000 0.437 184 I N -0.565 120.062 120.570 0.095 0.000 2.315 184 I HA -0.307 3.863 4.170 0.000 0.000 0.248 184 I C 2.498 178.699 176.117 0.140 0.000 1.117 184 I CA 1.091 62.495 61.300 0.174 0.000 1.404 184 I CB -0.403 37.703 38.000 0.176 0.000 1.071 184 I HN 0.381 nan 8.210 nan 0.000 0.419 185 H N 1.171 120.277 119.070 0.060 0.000 2.357 185 H HA -0.201 4.355 4.556 0.000 0.000 0.301 185 H C 2.160 177.543 175.328 0.091 0.000 1.082 185 H CA 1.806 57.895 56.048 0.068 0.000 1.342 185 H CB -0.074 29.722 29.762 0.057 0.000 1.389 185 H HN 0.115 nan 8.280 nan 0.000 0.511 186 M N -0.009 119.546 119.600 -0.077 0.000 2.229 186 M HA -0.105 4.375 4.480 0.000 0.000 0.264 186 M C 1.665 177.931 176.300 -0.056 0.000 1.063 186 M CA 1.401 56.634 55.300 -0.112 0.000 1.114 186 M CB -0.366 32.236 32.600 0.002 0.000 1.387 186 M HN 0.465 nan 8.290 nan 0.000 0.420 187 L N -0.540 120.679 121.223 -0.007 0.000 2.156 187 L HA -0.140 4.200 4.340 0.000 0.000 0.208 187 L C 2.163 179.024 176.870 -0.016 0.000 1.095 187 L CA 1.262 56.108 54.840 0.010 0.000 0.770 187 L CB -0.797 41.304 42.059 0.072 0.000 0.914 187 L HN 0.272 nan 8.230 nan 0.000 0.439 188 T N -2.349 112.193 114.554 -0.021 0.000 2.904 188 T HA -0.177 4.173 4.350 0.000 0.000 0.267 188 T C 1.870 176.533 174.700 -0.061 0.000 1.059 188 T CA 0.882 62.960 62.100 -0.036 0.000 1.137 188 T CB -0.238 68.629 68.868 -0.002 0.000 0.879 188 T HN 0.336 nan 8.240 nan 0.000 0.467 189 H N 0.993 119.938 119.070 -0.208 0.000 2.395 189 H HA 0.163 4.719 4.556 0.000 0.000 0.299 189 H C 2.209 177.460 175.328 -0.129 0.000 1.070 189 H CA 0.856 56.789 56.048 -0.192 0.000 1.356 189 H CB -0.455 29.127 29.762 -0.301 0.000 1.401 189 H HN 0.284 nan 8.280 nan 0.000 0.524 190 L N 0.212 121.490 121.223 0.091 0.000 2.027 190 L HA -0.119 4.221 4.340 0.000 0.000 0.206 190 L C 2.660 179.497 176.870 -0.054 0.000 1.074 190 L CA 1.394 56.257 54.840 0.038 0.000 0.745 190 L CB -0.671 41.390 42.059 0.002 0.000 0.898 190 L HN 0.305 nan 8.230 nan 0.000 0.433 191 A N -0.567 122.183 122.820 -0.118 0.000 1.908 191 A HA -0.274 4.046 4.320 0.000 0.000 0.218 191 A C 2.230 179.575 177.584 -0.398 0.000 1.181 191 A CA 1.879 53.743 52.037 -0.288 0.000 0.627 191 A CB -0.646 18.211 19.000 -0.237 0.000 0.818 191 A HN 0.580 nan 8.150 nan 0.000 0.445 192 E N 0.087 120.171 120.200 -0.193 0.000 2.072 192 E HA -0.141 4.209 4.350 0.000 0.000 0.191 192 E C 2.194 178.740 176.600 -0.089 0.000 0.985 192 E CA 1.157 57.489 56.400 -0.115 0.000 0.801 192 E CB -0.234 29.378 29.700 -0.146 0.000 0.750 192 E HN 0.500 nan 8.360 nan 0.000 0.452 193 A N 1.194 123.961 122.820 -0.089 0.000 1.930 193 A HA -0.100 4.220 4.320 0.000 0.000 0.217 193 A C 2.331 179.915 177.584 -0.001 0.000 1.175 193 A CA 0.843 52.867 52.037 -0.021 0.000 0.627 193 A CB -0.590 18.437 19.000 0.044 0.000 0.815 193 A HN 0.286 nan 8.150 nan 0.000 0.443 194 L N -1.506 119.691 121.223 -0.045 0.000 2.093 194 L HA -0.201 4.139 4.340 0.000 0.000 0.208 194 L C 2.475 179.361 176.870 0.026 0.000 1.085 194 L CA 1.500 56.332 54.840 -0.014 0.000 0.755 194 L CB -0.577 41.450 42.059 -0.054 0.000 0.904 194 L HN 0.563 nan 8.230 nan 0.000 0.435 195 H N -1.783 117.290 119.070 0.005 0.000 2.395 195 H HA -0.167 4.389 4.556 0.000 0.000 0.299 195 H C 2.205 177.529 175.328 -0.008 0.000 1.070 195 H CA 0.502 56.544 56.048 -0.010 0.000 1.356 195 H CB 0.321 30.071 29.762 -0.020 0.000 1.401 195 H HN 0.188 nan 8.280 nan 0.000 0.524 196 Q N 0.647 120.515 119.800 0.113 0.000 2.226 196 Q HA -0.033 4.307 4.340 0.000 0.000 0.204 196 Q C 1.615 177.647 176.000 0.053 0.000 0.975 196 Q CA 1.177 57.017 55.803 0.061 0.000 0.866 196 Q CB 0.128 28.886 28.738 0.034 0.000 0.915 196 Q HN 0.458 nan 8.270 nan 0.000 0.440 197 A N -1.042 121.814 122.820 0.061 0.000 2.423 197 A HA 0.228 4.548 4.320 0.000 0.000 0.246 197 A C -0.050 177.562 177.584 0.047 0.000 1.278 197 A CA -0.182 51.886 52.037 0.051 0.000 0.903 197 A CB 0.211 19.246 19.000 0.058 0.000 0.997 197 A HN 0.244 nan 8.150 nan 0.000 0.510 198 R N -1.456 119.077 120.500 0.056 0.000 3.776 198 R HA -0.152 4.188 4.340 0.000 0.000 0.312 198 R C -0.722 175.594 176.300 0.027 0.000 1.181 198 R CA 0.796 56.916 56.100 0.034 0.000 0.836 198 R CB -2.581 27.722 30.300 0.005 0.000 1.324 198 R HN 0.547 nan 8.270 nan 0.000 0.501 199 L N 0.527 121.789 121.223 0.065 0.000 2.334 199 L HA 0.560 4.900 4.340 0.000 0.000 0.270 199 L C 1.075 177.989 176.870 0.073 0.000 1.018 199 L CA -1.020 53.836 54.840 0.026 0.000 0.811 199 L CB 1.071 43.144 42.059 0.022 0.000 1.271 199 L HN -0.107 nan 8.230 nan 0.000 0.443 200 L N 1.420 122.641 121.223 -0.004 0.000 2.379 200 L HA 0.653 4.993 4.340 0.000 0.000 0.269 200 L C 0.033 176.908 176.870 0.009 0.000 1.084 200 L CA -0.444 54.411 54.840 0.025 0.000 0.802 200 L CB 1.432 43.472 42.059 -0.032 0.000 1.175 200 L HN 0.690 nan 8.230 nan 0.000 0.448 201 A N 3.917 126.737 122.820 -0.001 0.000 2.410 201 A HA 0.721 5.041 4.320 0.000 0.000 0.289 201 A C -1.087 176.433 177.584 -0.107 0.000 1.200 201 A CA -0.363 51.643 52.037 -0.052 0.000 0.751 201 A CB 0.669 19.573 19.000 -0.161 0.000 1.161 201 A HN 0.449 nan 8.150 nan 0.000 0.459 202 L N 1.728 122.896 121.223 -0.092 0.000 2.330 202 L HA 0.749 5.089 4.340 0.000 0.000 0.271 202 L C -0.470 176.293 176.870 -0.178 0.000 1.013 202 L CA -0.608 54.123 54.840 -0.182 0.000 0.816 202 L CB 1.848 43.846 42.059 -0.102 0.000 1.287 202 L HN 0.665 nan 8.230 nan 0.000 0.435 203 L N 1.656 122.687 121.223 -0.320 0.000 2.365 203 L HA 0.677 5.017 4.340 0.000 0.000 0.273 203 L C -0.889 175.906 176.870 -0.126 0.000 1.000 203 L CA -0.440 54.276 54.840 -0.208 0.000 0.819 203 L CB 2.090 43.990 42.059 -0.265 0.000 1.284 203 L HN 0.282 nan 8.230 nan 0.000 0.418 204 V N 5.992 125.880 119.914 -0.043 0.000 2.583 204 V HA 0.439 4.559 4.120 0.000 0.000 0.287 204 V C 0.178 176.184 176.094 -0.147 0.000 1.051 204 V CA -0.185 62.098 62.300 -0.029 0.000 1.010 204 V CB 1.098 32.934 31.823 0.021 0.000 0.988 204 V HN 0.716 nan 8.190 nan 0.000 0.478 205 I N 3.627 124.055 120.570 -0.236 0.000 2.769 205 I HA 0.726 4.896 4.170 0.000 0.000 0.298 205 I C -2.802 173.138 176.117 -0.296 0.000 1.128 205 I CA -2.461 58.554 61.300 -0.474 0.000 1.031 205 I CB 2.780 40.146 38.000 -1.058 0.000 1.235 205 I HN 0.374 nan 8.210 nan 0.000 0.423 206 P HA 0.325 nan 4.420 nan 0.000 0.276 206 P C -2.696 174.559 177.300 -0.076 0.000 1.252 206 P CA -1.477 61.574 63.100 -0.082 0.000 0.802 206 P CB 0.073 31.797 31.700 0.039 0.000 1.035 207 P HA 0.041 nan 4.420 nan 0.000 0.271 207 P C 0.591 177.916 177.300 0.043 0.000 1.218 207 P CA 0.027 63.113 63.100 -0.024 0.000 0.780 207 P CB 0.473 32.247 31.700 0.123 0.000 0.901 208 A N 4.078 126.892 122.820 -0.010 0.000 1.902 208 A HA -0.079 4.241 4.320 0.000 0.000 0.217 208 A C 1.298 178.938 177.584 0.093 0.000 1.181 208 A CA 1.158 53.218 52.037 0.038 0.000 0.623 208 A CB -0.817 18.172 19.000 -0.019 0.000 0.818 208 A HN 0.584 nan 8.150 nan 0.000 0.443 209 I N 1.069 121.728 120.570 0.150 0.000 2.330 209 I HA 0.158 4.328 4.170 0.000 0.000 0.289 209 I C -0.495 175.837 176.117 0.359 0.000 1.001 209 I CA -0.393 61.052 61.300 0.241 0.000 1.193 209 I CB 1.674 39.850 38.000 0.293 0.000 1.345 209 I HN -0.068 nan 8.210 nan 0.000 0.461 210 T N 7.917 122.582 114.554 0.186 0.000 2.834 210 T HA 0.144 4.494 4.350 0.000 0.000 0.298 210 T C -2.288 172.393 174.700 -0.031 0.000 0.966 210 T CA -0.899 61.260 62.100 0.099 0.000 1.141 210 T CB 0.238 69.124 68.868 0.030 0.000 0.905 210 T HN 0.288 nan 8.240 nan 0.000 0.535 211 P HA 0.079 nan 4.420 nan 0.000 0.261 211 P C 0.993 177.987 177.300 -0.510 0.000 1.173 211 P CA 0.909 63.596 63.100 -0.689 0.000 0.760 211 P CB 0.160 31.245 31.700 -1.025 0.000 0.783 212 G N 2.282 110.793 108.800 -0.481 0.000 2.258 212 G HA2 -0.301 3.660 3.960 0.000 0.000 0.274 212 G HA3 -0.301 3.660 3.960 0.000 0.000 0.274 212 G C 0.829 175.634 174.900 -0.157 0.000 1.021 212 G CA 0.746 45.677 45.100 -0.282 0.000 0.798 212 G HN 0.584 nan 8.290 nan 0.000 0.507 213 T N -1.195 113.293 114.554 -0.109 0.000 2.980 213 T HA 0.280 4.630 4.350 0.000 0.000 0.252 213 T C 1.122 175.812 174.700 -0.018 0.000 0.962 213 T CA 1.014 63.080 62.100 -0.057 0.000 0.932 213 T CB 0.068 68.909 68.868 -0.046 0.000 1.188 213 T HN 0.348 nan 8.240 nan 0.000 0.500 214 D N 1.750 122.153 120.400 0.004 0.000 3.059 214 D HA -0.111 4.529 4.640 0.000 0.000 0.220 214 D C 0.129 176.448 176.300 0.033 0.000 1.169 214 D CA 1.133 55.150 54.000 0.027 0.000 0.902 214 D CB -0.626 40.181 40.800 0.012 0.000 1.116 214 D HN 0.615 nan 8.370 nan 0.000 0.417 215 Q N -0.222 119.600 119.800 0.037 0.000 2.544 215 Q HA 0.501 4.841 4.340 0.000 0.000 0.291 215 Q C -0.777 175.256 176.000 0.056 0.000 1.068 215 Q CA -0.788 55.038 55.803 0.038 0.000 0.785 215 Q CB 1.498 30.250 28.738 0.023 0.000 1.481 215 Q HN 0.206 nan 8.270 nan 0.000 0.430 216 L N 1.148 122.403 121.223 0.054 0.000 2.436 216 L HA 0.480 4.820 4.340 0.000 0.000 0.265 216 L C 0.963 177.876 176.870 0.071 0.000 1.168 216 L CA -0.082 54.798 54.840 0.066 0.000 0.815 216 L CB 0.650 42.745 42.059 0.061 0.000 1.109 216 L HN 0.889 nan 8.230 nan 0.000 0.462 217 G N 0.699 109.553 108.800 0.090 0.000 2.543 217 G HA2 0.313 4.273 3.960 0.000 0.000 0.267 217 G HA3 0.313 4.273 3.960 0.000 0.000 0.267 217 G C 0.392 175.369 174.900 0.127 0.000 1.406 217 G CA -0.656 44.506 45.100 0.103 0.000 1.048 217 G HN 0.567 nan 8.290 nan 0.000 0.548 218 M N -1.017 118.692 119.600 0.182 0.000 2.562 218 M HA 0.324 4.804 4.480 0.000 0.000 0.257 218 M C -0.035 176.504 176.300 0.399 0.000 1.099 218 M CA 0.373 55.835 55.300 0.270 0.000 1.099 218 M CB -0.101 32.680 32.600 0.302 0.000 1.427 218 M HN 0.217 nan 8.290 nan 0.000 0.489 219 F N 0.493 120.512 119.950 0.116 0.000 2.430 219 F HA 0.430 4.957 4.527 0.000 0.000 0.362 219 F C 0.285 176.027 175.800 -0.096 0.000 1.103 219 F CA -0.709 57.235 58.000 -0.095 0.000 1.045 219 F CB 0.494 39.212 39.000 -0.471 0.000 1.276 219 F HN 0.012 nan 8.300 nan 0.000 0.444 220 T N 0.725 115.154 114.554 -0.208 0.000 2.735 220 T HA 0.189 4.539 4.350 0.000 0.000 0.262 220 T C 1.451 176.070 174.700 -0.134 0.000 0.955 220 T CA -0.013 62.046 62.100 -0.069 0.000 1.022 220 T CB 0.614 69.487 68.868 0.009 0.000 1.455 220 T HN 0.613 nan 8.240 nan 0.000 0.583 221 H N 0.221 119.242 119.070 -0.082 0.000 2.521 221 H HA 0.164 4.720 4.556 0.000 0.000 0.286 221 H C 1.416 176.731 175.328 -0.021 0.000 1.034 221 H CA 1.099 57.139 56.048 -0.013 0.000 1.278 221 H CB -0.186 29.578 29.762 0.003 0.000 1.386 221 H HN 0.579 nan 8.280 nan 0.000 0.567 222 K N 0.272 120.201 120.400 -0.785 0.000 2.148 222 K HA -0.102 4.218 4.320 0.000 0.000 0.204 222 K C 1.886 178.256 176.600 -0.383 0.000 1.050 222 K CA 1.560 57.472 56.287 -0.625 0.000 0.942 222 K CB 0.293 32.561 32.500 -0.386 0.000 0.724 222 K HN 0.261 nan 8.250 nan 0.000 0.446 223 E N -0.078 119.836 120.200 -0.478 0.000 2.122 223 E HA -0.053 4.297 4.350 0.000 0.000 0.190 223 E C 1.460 177.783 176.600 -0.462 0.000 0.977 223 E CA 0.520 56.565 56.400 -0.592 0.000 0.820 223 E CB -0.170 28.757 29.700 -1.288 0.000 0.770 223 E HN 0.193 nan 8.360 nan 0.000 0.462 224 F N 1.863 121.487 119.950 -0.542 0.000 2.171 224 F HA -0.178 4.349 4.527 0.000 0.000 0.300 224 F C 1.877 177.549 175.800 -0.214 0.000 1.090 224 F CA 1.390 59.211 58.000 -0.298 0.000 1.293 224 F CB 0.218 39.099 39.000 -0.199 0.000 1.013 224 F HN 0.001 nan 8.300 nan 0.000 0.486 225 E N -0.288 119.856 120.200 -0.094 0.000 2.118 225 E HA -0.286 4.064 4.350 0.000 0.000 0.195 225 E C 2.052 178.556 176.600 -0.161 0.000 0.992 225 E CA 1.741 58.094 56.400 -0.078 0.000 0.804 225 E CB -0.197 29.489 29.700 -0.023 0.000 0.741 225 E HN 0.645 nan 8.360 nan 0.000 0.458 226 Q N -0.300 119.403 119.800 -0.161 0.000 2.269 226 Q HA 0.022 4.362 4.340 0.000 0.000 0.201 226 Q C 2.072 177.996 176.000 -0.127 0.000 0.946 226 Q CA 0.591 56.326 55.803 -0.113 0.000 0.877 226 Q CB 0.295 28.995 28.738 -0.062 0.000 0.963 226 Q HN 0.274 nan 8.270 nan 0.000 0.472 227 L N -0.283 120.852 121.223 -0.146 0.000 2.408 227 L HA 0.177 4.517 4.340 0.000 0.000 0.215 227 L C 2.368 179.155 176.870 -0.138 0.000 1.081 227 L CA 0.327 55.150 54.840 -0.029 0.000 0.840 227 L CB -0.273 41.930 42.059 0.240 0.000 1.002 227 L HN 0.120 nan 8.230 nan 0.000 0.468 228 A N 1.199 123.671 122.820 -0.580 0.000 1.948 228 A HA -0.143 4.177 4.320 0.000 0.000 0.220 228 A C -0.212 176.655 177.584 -1.196 0.000 1.177 228 A CA 1.823 53.228 52.037 -1.053 0.000 0.636 228 A CB -1.651 16.060 19.000 -2.148 0.000 0.815 228 A HN 0.256 nan 8.150 nan 0.000 0.449 229 P HA -0.094 nan 4.420 nan 0.000 0.217 229 P C 1.611 178.704 177.300 -0.346 0.000 1.151 229 P CA 1.862 64.497 63.100 -0.776 0.000 0.828 229 P CB -0.143 31.364 31.700 -0.321 0.000 0.788 230 V N -5.088 114.698 119.914 -0.214 0.000 3.354 230 V HA 0.133 4.254 4.120 0.000 0.000 0.258 230 V C 0.606 176.700 176.094 -0.001 0.000 1.159 230 V CA 0.519 62.788 62.300 -0.052 0.000 1.125 230 V CB -0.752 31.050 31.823 -0.035 0.000 0.774 230 V HN -0.173 nan 8.190 nan 0.000 0.464 231 L N 1.406 122.567 121.223 -0.104 0.000 2.344 231 L HA 0.563 4.903 4.340 0.000 0.000 0.272 231 L C 1.084 177.882 176.870 -0.121 0.000 1.035 231 L CA 0.169 54.912 54.840 -0.162 0.000 0.807 231 L CB 1.275 43.086 42.059 -0.413 0.000 1.237 231 L HN 0.118 nan 8.230 nan 0.000 0.442 232 D N 0.932 121.284 120.400 -0.080 0.000 2.333 232 D HA 0.185 4.825 4.640 0.000 0.000 0.208 232 D C 0.590 176.869 176.300 -0.035 0.000 0.984 232 D CA 0.644 54.639 54.000 -0.009 0.000 0.873 232 D CB 1.066 41.899 40.800 0.055 0.000 0.935 232 D HN 0.626 nan 8.370 nan 0.000 0.521 233 G N -0.092 108.585 108.800 -0.205 0.000 2.601 233 G HA2 0.469 4.429 3.960 0.000 0.000 0.291 233 G HA3 0.469 4.429 3.960 0.000 0.000 0.291 233 G C -1.941 172.685 174.900 -0.457 0.000 1.456 233 G CA -0.789 44.234 45.100 -0.128 0.000 0.804 233 G HN -0.049 nan 8.290 nan 0.000 0.499 234 F N 0.739 120.718 119.950 0.048 0.000 2.553 234 F HA 0.518 5.045 4.527 0.000 0.000 0.335 234 F C 0.563 176.363 175.800 0.001 0.000 1.148 234 F CA -0.716 57.282 58.000 -0.004 0.000 0.963 234 F CB 2.685 41.701 39.000 0.027 0.000 1.217 234 F HN 0.362 nan 8.300 nan 0.000 0.441 235 S N 5.067 120.836 115.700 0.115 0.000 2.416 235 S HA 0.351 4.821 4.470 0.000 0.000 0.302 235 S C -0.283 174.375 174.600 0.096 0.000 1.120 235 S CA -0.477 57.818 58.200 0.159 0.000 1.067 235 S CB -0.184 63.173 63.200 0.263 0.000 1.057 235 S HN 0.595 nan 8.310 nan 0.000 0.518 236 L N 6.170 127.438 121.223 0.074 0.000 2.315 236 L HA 0.322 4.662 4.340 0.000 0.000 0.283 236 L C 0.339 177.192 176.870 -0.028 0.000 1.089 236 L CA -0.197 54.623 54.840 -0.032 0.000 0.833 236 L CB 0.596 42.615 42.059 -0.067 0.000 1.170 236 L HN 0.722 nan 8.230 nan 0.000 0.442 237 M N 4.343 123.848 119.600 -0.158 0.000 3.706 237 M HA 0.035 4.516 4.480 0.000 0.000 0.204 237 M C 0.617 176.677 176.300 -0.401 0.000 1.455 237 M CA -0.055 54.992 55.300 -0.422 0.000 1.659 237 M CB -0.490 31.818 32.600 -0.487 0.000 1.076 237 M HN 0.521 nan 8.290 nan 0.000 0.577 238 T N -0.701 113.744 114.554 -0.183 0.000 3.607 238 T HA 0.262 4.612 4.350 0.000 0.000 0.225 238 T C -0.459 174.376 174.700 0.224 0.000 0.904 238 T CA -0.302 61.674 62.100 -0.206 0.000 0.962 238 T CB -1.065 67.603 68.868 -0.334 0.000 1.221 238 T HN 0.503 nan 8.240 nan 0.000 0.641 239 Y N -2.960 117.534 120.300 0.323 0.000 2.728 239 Y HA 0.635 5.185 4.550 0.000 0.000 0.330 239 Y C -0.146 175.943 175.900 0.314 0.000 1.234 239 Y CA -1.956 56.338 58.100 0.325 0.000 1.070 239 Y CB 0.183 38.738 38.460 0.158 0.000 1.300 239 Y HN 0.149 nan 8.280 nan 0.000 0.467 240 D N -0.443 120.204 120.400 0.411 0.000 2.718 240 D HA -0.277 4.363 4.640 0.000 0.000 0.242 240 D C -0.126 176.216 176.300 0.071 0.000 1.123 240 D CA 1.235 55.387 54.000 0.254 0.000 0.690 240 D CB -1.309 39.625 40.800 0.223 0.000 1.059 240 D HN 0.797 nan 8.370 nan 0.000 0.429 241 Y N 0.177 120.392 120.300 -0.143 0.000 2.220 241 Y HA 0.108 4.658 4.550 0.000 0.000 0.291 241 Y C 1.321 177.018 175.900 -0.339 0.000 1.129 241 Y CA 1.462 59.283 58.100 -0.465 0.000 1.161 241 Y CB 0.152 38.215 38.460 -0.661 0.000 0.997 241 Y HN 0.137 nan 8.280 nan 0.000 0.522 242 S N -0.166 115.465 115.700 -0.115 0.000 2.669 242 S HA 0.429 4.899 4.470 0.000 0.000 0.270 242 S C -0.036 174.510 174.600 -0.089 0.000 1.225 242 S CA -0.137 57.959 58.200 -0.172 0.000 0.991 242 S CB 1.196 64.298 63.200 -0.163 0.000 0.987 242 S HN 0.440 nan 8.310 nan 0.000 0.552 243 T N -2.452 112.041 114.554 -0.102 0.000 2.901 243 T HA 0.688 5.038 4.350 0.000 0.000 0.293 243 T C 0.898 175.637 174.700 0.065 0.000 1.084 243 T CA -0.390 61.685 62.100 -0.041 0.000 1.008 243 T CB 1.300 70.074 68.868 -0.157 0.000 1.170 243 T HN 0.471 nan 8.240 nan 0.000 0.509 244 A N -0.194 122.682 122.820 0.093 0.000 2.024 244 A HA -0.082 4.238 4.320 0.000 0.000 0.220 244 A C 1.846 179.551 177.584 0.201 0.000 1.164 244 A CA 1.582 53.749 52.037 0.217 0.000 0.643 244 A CB -1.344 17.728 19.000 0.119 0.000 0.806 244 A HN 1.006 nan 8.150 nan 0.000 0.451 245 H N -2.235 116.839 119.070 0.007 0.000 2.525 245 H HA 0.151 4.708 4.556 0.000 0.000 0.275 245 H C 0.353 175.626 175.328 -0.091 0.000 0.984 245 H CA 0.456 56.482 56.048 -0.037 0.000 1.264 245 H CB 0.284 30.021 29.762 -0.042 0.000 1.432 245 H HN 0.479 nan 8.280 nan 0.000 0.549 246 Q N 1.448 121.231 119.800 -0.028 0.000 3.122 246 Q HA 0.184 4.524 4.340 0.000 0.000 0.282 246 Q C -2.599 173.204 176.000 -0.329 0.000 0.947 246 Q CA -1.997 53.716 55.803 -0.150 0.000 0.812 246 Q CB 1.910 30.563 28.738 -0.143 0.000 1.333 246 Q HN 0.219 nan 8.270 nan 0.000 0.430 247 P HA 0.140 nan 4.420 nan 0.000 0.265 247 P C 0.093 176.959 177.300 -0.723 0.000 1.187 247 P CA 0.620 63.039 63.100 -1.136 0.000 0.766 247 P CB 1.262 32.399 31.700 -0.938 0.000 0.820 248 G N 2.177 110.451 108.800 -0.876 0.000 2.321 248 G HA2 0.343 4.303 3.960 0.000 0.000 0.296 248 G HA3 0.343 4.303 3.960 0.000 0.000 0.296 248 G C -3.391 170.618 174.900 -1.485 0.000 1.287 248 G CA -0.883 43.675 45.100 -0.904 0.000 0.846 248 G HN 0.319 nan 8.290 nan 0.000 0.508 249 P HA 0.084 nan 4.420 nan 0.000 0.268 249 P C 0.259 177.359 177.300 -0.333 0.000 1.208 249 P CA 0.139 62.737 63.100 -0.838 0.000 0.777 249 P CB 1.040 32.496 31.700 -0.406 0.000 0.875 250 N N 0.950 119.577 118.700 -0.121 0.000 2.051 250 N HA -0.005 4.735 4.740 0.000 0.000 0.192 250 N C 0.458 176.042 175.510 0.124 0.000 1.049 250 N CA 1.283 54.359 53.050 0.044 0.000 0.845 250 N CB -0.187 38.319 38.487 0.032 0.000 1.031 250 N HN 0.505 nan 8.380 nan 0.000 0.425 251 A N 0.562 123.450 122.820 0.114 0.000 2.702 251 A HA 0.445 4.765 4.320 0.000 0.000 0.305 251 A C -2.696 174.950 177.584 0.102 0.000 1.213 251 A CA -1.275 50.926 52.037 0.273 0.000 0.745 251 A CB 0.697 19.914 19.000 0.362 0.000 1.161 251 A HN -0.046 nan 8.150 nan 0.000 0.445 252 P HA -0.024 nan 4.420 nan 0.000 0.260 252 P C 1.246 178.540 177.300 -0.009 0.000 1.172 252 P CA -0.083 62.916 63.100 -0.169 0.000 0.760 252 P CB 0.631 32.079 31.700 -0.421 0.000 0.773 253 L N 4.348 125.547 121.223 -0.039 0.000 1.991 253 L HA -0.291 4.049 4.340 0.000 0.000 0.221 253 L C 2.075 178.936 176.870 -0.016 0.000 1.079 253 L CA 2.274 57.102 54.840 -0.019 0.000 0.778 253 L CB -1.322 40.725 42.059 -0.019 0.000 0.893 253 L HN 0.295 nan 8.230 nan 0.000 0.437 254 S N -1.888 113.806 115.700 -0.011 0.000 2.419 254 S HA -0.218 4.252 4.470 0.000 0.000 0.233 254 S C 1.448 176.070 174.600 0.037 0.000 1.016 254 S CA 1.136 59.336 58.200 0.000 0.000 0.974 254 S CB -0.644 62.556 63.200 0.000 0.000 0.786 254 S HN 0.715 nan 8.310 nan 0.000 0.492 255 W N 2.181 123.403 121.300 -0.131 0.000 2.418 255 W HA -0.024 4.636 4.660 0.000 0.000 0.292 255 W C 1.711 178.194 176.519 -0.061 0.000 1.213 255 W CA 0.454 57.739 57.345 -0.101 0.000 1.283 255 W CB -0.569 28.779 29.460 -0.186 0.000 1.119 255 W HN -0.002 nan 8.180 nan 0.000 0.542 256 V N 1.570 121.322 119.914 -0.271 0.000 2.358 256 V HA -0.271 3.849 4.120 0.000 0.000 0.246 256 V C 2.608 178.517 176.094 -0.310 0.000 1.047 256 V CA 2.379 64.415 62.300 -0.440 0.000 1.035 256 V CB -0.994 30.706 31.823 -0.204 0.000 0.658 256 V HN 0.232 nan 8.190 nan 0.000 0.452 257 R N 0.356 120.752 120.500 -0.172 0.000 2.073 257 R HA -0.143 4.197 4.340 0.000 0.000 0.234 257 R C 2.290 178.505 176.300 -0.142 0.000 1.134 257 R CA 1.686 57.711 56.100 -0.126 0.000 0.952 257 R CB -0.486 29.773 30.300 -0.069 0.000 0.850 257 R HN 0.459 nan 8.270 nan 0.000 0.433 258 A N 0.397 123.137 122.820 -0.133 0.000 1.933 258 A HA -0.179 4.141 4.320 0.000 0.000 0.218 258 A C 2.435 179.922 177.584 -0.162 0.000 1.175 258 A CA 1.592 53.565 52.037 -0.106 0.000 0.628 258 A CB -0.918 18.065 19.000 -0.029 0.000 0.814 258 A HN 0.613 nan 8.150 nan 0.000 0.444 259 C N -1.388 117.735 119.300 -0.294 0.000 2.422 259 C HA -0.034 4.426 4.460 0.000 0.000 0.279 259 C C 2.707 177.545 174.990 -0.253 0.000 1.305 259 C CA 1.038 59.868 59.018 -0.313 0.000 1.757 259 C CB -1.200 26.212 27.740 -0.547 0.000 1.962 259 C HN 0.465 nan 8.230 nan 0.000 0.499 260 V N 0.248 120.019 119.914 -0.239 0.000 2.346 260 V HA -0.189 3.931 4.120 0.000 0.000 0.244 260 V C 2.437 178.421 176.094 -0.182 0.000 1.037 260 V CA 1.695 63.868 62.300 -0.212 0.000 1.029 260 V CB -0.727 30.998 31.823 -0.163 0.000 0.663 260 V HN 0.581 nan 8.190 nan 0.000 0.454 261 Q N -0.483 119.233 119.800 -0.139 0.000 2.084 261 Q HA -0.155 4.185 4.340 0.000 0.000 0.202 261 Q C 2.312 178.245 176.000 -0.112 0.000 0.978 261 Q CA 1.626 57.364 55.803 -0.108 0.000 0.844 261 Q CB -0.314 28.375 28.738 -0.081 0.000 0.898 261 Q HN 0.483 nan 8.270 nan 0.000 0.426 262 V N 0.846 120.693 119.914 -0.112 0.000 2.667 262 V HA -0.189 3.931 4.120 0.000 0.000 0.252 262 V C 1.968 178.003 176.094 -0.099 0.000 1.065 262 V CA 1.057 63.299 62.300 -0.096 0.000 1.083 262 V CB -0.201 31.584 31.823 -0.063 0.000 0.692 262 V HN 0.286 nan 8.190 nan 0.000 0.468 263 L N 0.180 121.308 121.223 -0.158 0.000 2.095 263 L HA 0.100 4.440 4.340 0.000 0.000 0.204 263 L C 1.075 177.774 176.870 -0.286 0.000 1.080 263 L CA 1.953 56.653 54.840 -0.233 0.000 0.759 263 L CB -0.113 41.705 42.059 -0.401 0.000 0.914 263 L HN 0.345 nan 8.230 nan 0.000 0.439 264 D N -0.858 119.378 120.400 -0.273 0.000 2.749 264 D HA 0.203 4.843 4.640 0.000 0.000 0.338 264 D C -1.741 174.536 176.300 -0.039 0.000 1.236 264 D CA -1.989 51.939 54.000 -0.119 0.000 0.845 264 D CB 0.615 41.313 40.800 -0.170 0.000 1.080 264 D HN 0.089 nan 8.370 nan 0.000 0.497 265 P HA -0.235 nan 4.420 nan 0.000 0.214 265 P C 0.948 178.230 177.300 -0.030 0.000 1.169 265 P CA 1.203 64.268 63.100 -0.059 0.000 0.908 265 P CB 0.314 31.950 31.700 -0.108 0.000 0.791 266 K N -0.696 119.704 120.400 -0.001 0.000 2.525 266 K HA 0.096 4.416 4.320 0.000 0.000 0.192 266 K C 0.708 177.303 176.600 -0.009 0.000 1.029 266 K CA 0.182 56.467 56.287 -0.003 0.000 1.029 266 K CB -0.514 31.994 32.500 0.012 0.000 0.814 266 K HN 0.052 nan 8.250 nan 0.000 0.503 267 S N 0.956 116.662 115.700 0.010 0.000 3.749 267 S HA -0.105 4.365 4.470 0.000 0.000 0.348 267 S C 0.950 175.523 174.600 -0.045 0.000 1.045 267 S CA 0.643 58.843 58.200 0.001 0.000 1.051 267 S CB -0.658 62.528 63.200 -0.023 0.000 0.898 267 S HN 0.282 nan 8.310 nan 0.000 0.472 268 K N -0.471 119.895 120.400 -0.057 0.000 2.116 268 K HA 0.021 4.341 4.320 0.000 0.000 0.203 268 K C 0.797 177.027 176.600 -0.616 0.000 1.052 268 K CA 1.260 57.300 56.287 -0.411 0.000 0.952 268 K CB -0.048 32.168 32.500 -0.474 0.000 0.729 268 K HN 0.747 nan 8.250 nan 0.000 0.446 269 W N 1.063 122.481 121.300 0.196 0.000 1.894 269 W HA 0.333 4.993 4.660 0.000 0.000 0.342 269 W C 1.061 177.727 176.519 0.246 0.000 0.861 269 W CA -0.785 56.687 57.345 0.212 0.000 2.584 269 W CB 0.439 30.016 29.460 0.194 0.000 1.373 269 W HN -0.175 nan 8.180 nan 0.000 0.599 270 R N 0.792 121.454 120.500 0.271 0.000 2.103 270 R HA -0.207 4.133 4.340 0.000 0.000 0.242 270 R C 2.127 178.546 176.300 0.199 0.000 1.142 270 R CA 2.004 58.213 56.100 0.181 0.000 0.960 270 R CB -1.450 28.897 30.300 0.079 0.000 0.858 270 R HN 0.401 nan 8.270 nan 0.000 0.439 271 S N 0.746 116.558 115.700 0.187 0.000 2.419 271 S HA -0.128 4.342 4.470 0.000 0.000 0.235 271 S C 1.623 176.358 174.600 0.224 0.000 1.019 271 S CA 1.190 59.489 58.200 0.165 0.000 0.982 271 S CB -0.118 63.161 63.200 0.132 0.000 0.789 271 S HN 0.331 nan 8.310 nan 0.000 0.490 272 K N 0.296 120.897 120.400 0.334 0.000 2.426 272 K HA 0.325 4.645 4.320 0.000 0.000 0.193 272 K C -0.023 176.834 176.600 0.429 0.000 1.028 272 K CA 0.073 56.586 56.287 0.377 0.000 1.047 272 K CB 0.003 32.783 32.500 0.466 0.000 0.821 272 K HN 0.459 nan 8.250 nan 0.000 0.513 273 I N 2.241 123.016 120.570 0.341 0.000 2.352 273 I HA 0.073 4.243 4.170 0.000 0.000 0.290 273 I C -0.177 176.048 176.117 0.180 0.000 1.036 273 I CA -0.367 61.082 61.300 0.249 0.000 1.336 273 I CB 0.882 38.932 38.000 0.084 0.000 1.407 273 I HN -0.079 nan 8.210 nan 0.000 0.497 274 L N 7.778 129.105 121.223 0.173 0.000 2.353 274 L HA 0.250 4.591 4.340 0.000 0.000 0.269 274 L C -0.218 176.714 176.870 0.104 0.000 1.085 274 L CA -0.844 54.078 54.840 0.137 0.000 0.938 274 L CB 0.706 42.846 42.059 0.135 0.000 1.312 274 L HN 0.462 nan 8.230 nan 0.000 0.429 275 L N 3.038 124.303 121.223 0.070 0.000 2.628 275 L HA 0.141 4.481 4.340 0.000 0.000 0.274 275 L C 0.898 177.809 176.870 0.069 0.000 1.209 275 L CA 0.429 55.287 54.840 0.030 0.000 0.930 275 L CB 0.323 42.383 42.059 0.002 0.000 1.183 275 L HN 0.463 nan 8.230 nan 0.000 0.492 276 G N 6.598 115.475 108.800 0.129 0.000 2.403 276 G HA2 0.488 4.448 3.960 0.000 0.000 0.259 276 G HA3 0.488 4.448 3.960 0.000 0.000 0.259 276 G C -0.839 174.192 174.900 0.218 0.000 1.244 276 G CA -0.607 44.662 45.100 0.283 0.000 0.849 276 G HN 0.675 nan 8.290 nan 0.000 0.532 277 L N 1.401 122.647 121.223 0.038 0.000 2.386 277 L HA 0.366 4.707 4.340 0.000 0.000 0.271 277 L C -0.305 176.408 176.870 -0.261 0.000 0.993 277 L CA -1.169 53.634 54.840 -0.061 0.000 0.819 277 L CB 2.394 44.423 42.059 -0.050 0.000 1.294 277 L HN 0.791 nan 8.230 nan 0.000 0.414 278 N N 0.269 118.806 118.700 -0.272 0.000 2.456 278 N HA 0.372 5.112 4.740 0.000 0.000 0.288 278 N C -0.348 175.134 175.510 -0.046 0.000 1.059 278 N CA -0.613 52.201 53.050 -0.394 0.000 0.946 278 N CB 1.325 39.398 38.487 -0.690 0.000 1.150 278 N HN 0.375 nan 8.380 nan 0.000 0.479 279 F N 0.195 120.023 119.950 -0.203 0.000 2.678 279 F HA 0.261 4.788 4.527 0.000 0.000 0.305 279 F C -0.315 175.445 175.800 -0.067 0.000 1.090 279 F CA -1.004 56.937 58.000 -0.098 0.000 1.272 279 F CB -0.394 38.660 39.000 0.090 0.000 1.060 279 F HN 0.554 nan 8.300 nan 0.000 0.576 280 Y N -1.379 119.005 120.300 0.140 0.000 2.596 280 Y HA 0.851 5.402 4.550 0.000 0.000 0.326 280 Y C 0.284 176.205 175.900 0.034 0.000 1.167 280 Y CA -1.584 56.621 58.100 0.175 0.000 1.246 280 Y CB 0.532 39.158 38.460 0.277 0.000 1.347 280 Y HN -0.114 nan 8.280 nan 0.000 0.515 281 G N 0.964 109.992 108.800 0.379 0.000 2.818 281 G HA2 0.632 4.592 3.960 0.000 0.000 0.286 281 G HA3 0.632 4.592 3.960 0.000 0.000 0.286 281 G C -1.598 173.557 174.900 0.426 0.000 1.364 281 G CA -1.330 43.949 45.100 0.299 0.000 0.938 281 G HN 0.485 nan 8.290 nan 0.000 0.490 282 M N 1.269 121.046 119.600 0.296 0.000 2.393 282 M HA 0.357 4.837 4.480 0.000 0.000 0.316 282 M C -1.695 174.580 176.300 -0.043 0.000 1.087 282 M CA -0.895 54.446 55.300 0.068 0.000 0.937 282 M CB 1.857 34.387 32.600 -0.117 0.000 1.668 282 M HN 0.562 nan 8.290 nan 0.000 0.438 283 D N 2.979 123.302 120.400 -0.129 0.000 2.349 283 D HA 0.358 4.998 4.640 0.000 0.000 0.232 283 D C -1.639 174.587 176.300 -0.122 0.000 1.071 283 D CA -0.041 53.938 54.000 -0.035 0.000 0.832 283 D CB 0.588 41.423 40.800 0.058 0.000 1.086 283 D HN 0.311 nan 8.370 nan 0.000 0.504 284 Y N 1.207 121.625 120.300 0.198 0.000 2.342 284 Y HA 0.541 5.091 4.550 0.000 0.000 0.334 284 Y C 0.697 176.723 175.900 0.210 0.000 1.067 284 Y CA -1.143 57.068 58.100 0.184 0.000 1.128 284 Y CB 2.045 40.587 38.460 0.138 0.000 1.200 284 Y HN 0.454 nan 8.280 nan 0.000 0.464 285 A N 2.566 125.549 122.820 0.272 0.000 2.774 285 A HA 0.263 4.583 4.320 0.000 0.000 0.326 285 A C 1.221 178.769 177.584 -0.060 0.000 1.478 285 A CA -0.348 51.638 52.037 -0.085 0.000 1.099 285 A CB -0.418 18.569 19.000 -0.022 0.000 1.148 285 A HN 0.974 nan 8.150 nan 0.000 0.519 286 T N 1.113 115.610 114.554 -0.095 0.000 2.701 286 T HA -0.273 4.077 4.350 0.000 0.000 0.265 286 T C 2.234 176.896 174.700 -0.064 0.000 1.032 286 T CA 2.880 64.939 62.100 -0.067 0.000 1.158 286 T CB -0.066 68.748 68.868 -0.090 0.000 0.854 286 T HN 0.953 nan 8.240 nan 0.000 0.463 287 S N 0.116 115.762 115.700 -0.089 0.000 2.468 287 S HA 0.164 4.634 4.470 0.000 0.000 0.226 287 S C 1.597 176.171 174.600 -0.043 0.000 1.051 287 S CA -0.112 58.049 58.200 -0.064 0.000 0.943 287 S CB -0.061 63.097 63.200 -0.070 0.000 0.810 287 S HN 0.443 nan 8.310 nan 0.000 0.509 288 K N 1.278 121.654 120.400 -0.040 0.000 2.589 288 K HA 0.090 4.410 4.320 0.000 0.000 0.192 288 K C -0.601 176.020 176.600 0.035 0.000 1.029 288 K CA 0.515 56.800 56.287 -0.004 0.000 1.031 288 K CB -0.423 32.080 32.500 0.004 0.000 0.821 288 K HN 0.231 nan 8.250 nan 0.000 0.502 289 D N 0.144 120.573 120.400 0.048 0.000 2.701 289 D HA -0.205 4.435 4.640 0.000 0.000 0.235 289 D C -0.717 175.697 176.300 0.191 0.000 1.155 289 D CA 1.133 55.209 54.000 0.126 0.000 0.649 289 D CB -0.617 40.219 40.800 0.060 0.000 1.050 289 D HN 0.491 nan 8.370 nan 0.000 0.425 290 A N 0.171 123.088 122.820 0.163 0.000 2.483 290 A HA 0.971 5.291 4.320 0.000 0.000 0.286 290 A C -0.084 177.606 177.584 0.177 0.000 1.207 290 A CA -0.383 51.746 52.037 0.153 0.000 0.764 290 A CB 1.804 20.874 19.000 0.116 0.000 1.341 290 A HN 0.295 nan 8.150 nan 0.000 0.428 291 R N -0.407 120.154 120.500 0.102 0.000 2.753 291 R HA 0.661 5.001 4.340 0.000 0.000 0.272 291 R C -1.966 174.325 176.300 -0.015 0.000 1.034 291 R CA -0.687 55.411 56.100 -0.004 0.000 0.869 291 R CB 0.965 31.150 30.300 -0.191 0.000 1.264 291 R HN 0.531 nan 8.270 nan 0.000 0.481 292 E N 1.589 121.767 120.200 -0.037 0.000 2.314 292 E HA 0.449 4.799 4.350 0.000 0.000 0.272 292 E C -2.656 173.962 176.600 0.031 0.000 0.884 292 E CA -2.101 54.307 56.400 0.012 0.000 0.753 292 E CB 3.122 32.849 29.700 0.045 0.000 1.213 292 E HN 0.440 nan 8.360 nan 0.000 0.432 293 P HA 0.072 nan 4.420 nan 0.000 0.274 293 P C -0.817 176.609 177.300 0.210 0.000 1.231 293 P CA -0.364 62.829 63.100 0.154 0.000 0.790 293 P CB 0.896 32.639 31.700 0.072 0.000 0.951 294 V N 2.181 122.294 119.914 0.331 0.000 2.588 294 V HA 0.581 4.701 4.120 0.000 0.000 0.304 294 V C -0.073 176.290 176.094 0.448 0.000 1.042 294 V CA -0.920 61.574 62.300 0.324 0.000 0.877 294 V CB 1.431 33.435 31.823 0.301 0.000 0.996 294 V HN 0.473 nan 8.190 nan 0.000 0.425 295 V N 3.172 123.293 119.914 0.345 0.000 3.336 295 V HA 0.834 4.954 4.120 0.000 0.000 0.314 295 V C 1.664 177.923 176.094 0.276 0.000 1.088 295 V CA 0.540 63.070 62.300 0.384 0.000 1.033 295 V CB 0.954 32.950 31.823 0.288 0.000 1.181 295 V HN 1.161 nan 8.190 nan 0.000 0.449 296 G N -0.169 108.797 108.800 0.277 0.000 2.476 296 G HA2 -0.207 3.753 3.960 0.000 0.000 0.218 296 G HA3 -0.207 3.753 3.960 0.000 0.000 0.218 296 G C 1.505 176.421 174.900 0.028 0.000 1.164 296 G CA 1.499 46.675 45.100 0.127 0.000 0.768 296 G HN 1.477 nan 8.290 nan 0.000 0.560 297 A N 0.649 123.496 122.820 0.044 0.000 1.908 297 A HA -0.072 4.248 4.320 0.000 0.000 0.218 297 A C 2.340 179.912 177.584 -0.019 0.000 1.181 297 A CA 2.015 54.052 52.037 -0.000 0.000 0.627 297 A CB -0.464 18.547 19.000 0.019 0.000 0.818 297 A HN 0.409 nan 8.150 nan 0.000 0.445 298 R N -2.147 118.369 120.500 0.027 0.000 2.090 298 R HA -0.154 4.186 4.340 0.000 0.000 0.228 298 R C 2.076 178.376 176.300 -0.001 0.000 1.110 298 R CA 1.648 57.762 56.100 0.024 0.000 0.973 298 R CB -0.500 29.846 30.300 0.077 0.000 0.869 298 R HN 0.593 nan 8.270 nan 0.000 0.440 299 Y N 1.224 121.411 120.300 -0.188 0.000 2.145 299 Y HA -0.217 4.333 4.550 0.000 0.000 0.286 299 Y C 1.887 177.624 175.900 -0.271 0.000 1.145 299 Y CA 1.532 59.454 58.100 -0.297 0.000 1.148 299 Y CB -0.202 37.767 38.460 -0.819 0.000 0.981 299 Y HN -0.003 nan 8.280 nan 0.000 0.507 300 I N 0.603 120.939 120.570 -0.390 0.000 2.226 300 I HA -0.271 3.900 4.170 0.000 0.000 0.245 300 I C 2.368 178.259 176.117 -0.376 0.000 1.100 300 I CA 1.664 62.653 61.300 -0.518 0.000 1.374 300 I CB -1.514 36.186 38.000 -0.500 0.000 1.057 300 I HN 0.348 nan 8.210 nan 0.000 0.413 301 Q N 1.030 120.686 119.800 -0.240 0.000 2.084 301 Q HA -0.159 4.181 4.340 0.000 0.000 0.202 301 Q C 2.139 178.017 176.000 -0.203 0.000 0.978 301 Q CA 2.395 58.090 55.803 -0.180 0.000 0.844 301 Q CB -0.445 28.229 28.738 -0.107 0.000 0.898 301 Q HN 0.456 nan 8.270 nan 0.000 0.426 302 T N 0.940 115.369 114.554 -0.207 0.000 2.708 302 T HA -0.092 4.258 4.350 0.000 0.000 0.266 302 T C 1.698 176.226 174.700 -0.288 0.000 1.037 302 T CA 1.354 63.336 62.100 -0.197 0.000 1.146 302 T CB -0.268 68.530 68.868 -0.117 0.000 0.865 302 T HN 0.240 nan 8.240 nan 0.000 0.435 303 L N 0.402 121.341 121.223 -0.474 0.000 2.079 303 L HA -0.130 4.210 4.340 0.000 0.000 0.210 303 L C 2.637 179.296 176.870 -0.352 0.000 1.081 303 L CA 1.452 55.966 54.840 -0.544 0.000 0.752 303 L CB -0.524 41.131 42.059 -0.673 0.000 0.896 303 L HN 0.273 nan 8.230 nan 0.000 0.433 304 K N -0.051 120.169 120.400 -0.300 0.000 2.001 304 K HA -0.149 4.171 4.320 0.000 0.000 0.208 304 K C 1.743 178.204 176.600 -0.232 0.000 1.048 304 K CA 1.473 57.622 56.287 -0.230 0.000 0.932 304 K CB -0.158 32.226 32.500 -0.195 0.000 0.715 304 K HN 0.212 nan 8.250 nan 0.000 0.437 305 D N -0.042 120.196 120.400 -0.271 0.000 2.182 305 D HA -0.127 4.513 4.640 0.000 0.000 0.201 305 D C 1.329 177.248 176.300 -0.635 0.000 0.986 305 D CA 1.487 55.234 54.000 -0.423 0.000 0.847 305 D CB 0.012 40.534 40.800 -0.465 0.000 0.942 305 D HN 0.426 nan 8.370 nan 0.000 0.467 306 H N -1.346 117.601 119.070 -0.205 0.000 3.255 306 H HA 0.338 4.894 4.556 0.000 0.000 0.256 306 H C -0.009 175.238 175.328 -0.135 0.000 1.049 306 H CA -0.320 55.647 56.048 -0.136 0.000 1.202 306 H CB 0.598 30.293 29.762 -0.111 0.000 1.497 306 H HN -0.150 nan 8.280 nan 0.000 0.503 307 R N 0.997 121.423 120.500 -0.122 0.000 3.387 307 R HA -0.114 4.226 4.340 0.000 0.000 0.254 307 R C -2.320 173.911 176.300 -0.115 0.000 1.006 307 R CA 0.393 56.404 56.100 -0.149 0.000 0.677 307 R CB -1.969 28.266 30.300 -0.109 0.000 1.063 307 R HN 0.421 nan 8.270 nan 0.000 0.453 308 P HA -0.056 nan 4.420 nan 0.000 0.269 308 P C -0.247 177.014 177.300 -0.065 0.000 1.217 308 P CA 0.035 63.098 63.100 -0.062 0.000 0.783 308 P CB 0.568 32.227 31.700 -0.068 0.000 0.898 309 R N 2.358 122.872 120.500 0.022 0.000 2.347 309 R HA 0.245 4.585 4.340 0.000 0.000 0.304 309 R C 0.009 176.322 176.300 0.022 0.000 1.072 309 R CA -0.422 55.686 56.100 0.014 0.000 0.980 309 R CB 0.208 30.528 30.300 0.033 0.000 0.986 309 R HN 0.406 nan 8.270 nan 0.000 0.448 310 M N 5.007 124.615 119.600 0.012 0.000 2.108 310 M HA 0.223 4.703 4.480 0.000 0.000 0.354 310 M C -0.644 175.680 176.300 0.040 0.000 1.229 310 M CA -0.608 54.728 55.300 0.060 0.000 1.081 310 M CB 1.228 33.874 32.600 0.077 0.000 1.606 310 M HN 0.252 nan 8.290 nan 0.000 0.467 311 V N 3.397 123.193 119.914 -0.196 0.000 2.532 311 V HA 0.403 4.523 4.120 0.000 0.000 0.295 311 V C -0.523 175.486 176.094 -0.142 0.000 1.041 311 V CA -0.916 61.196 62.300 -0.313 0.000 0.926 311 V CB 2.275 33.566 31.823 -0.888 0.000 0.992 311 V HN 0.893 nan 8.190 nan 0.000 0.457 312 W N 4.708 125.894 121.300 -0.190 0.000 2.314 312 W HA 0.330 4.990 4.660 0.000 0.000 0.310 312 W C -0.599 175.892 176.519 -0.046 0.000 1.075 312 W CA -0.516 56.664 57.345 -0.275 0.000 1.253 312 W CB 1.484 30.775 29.460 -0.282 0.000 1.238 312 W HN 0.621 nan 8.180 nan 0.000 0.440 313 D N 4.039 124.133 120.400 -0.510 0.000 2.422 313 D HA -0.011 4.629 4.640 0.000 0.000 0.227 313 D C 1.477 177.288 176.300 -0.814 0.000 1.190 313 D CA 0.206 53.998 54.000 -0.348 0.000 0.905 313 D CB 0.962 41.714 40.800 -0.081 0.000 1.034 313 D HN 0.422 nan 8.370 nan 0.000 0.507 314 S N 2.995 118.386 115.700 -0.515 0.000 2.469 314 S HA -0.164 4.306 4.470 0.000 0.000 0.238 314 S C 1.433 175.926 174.600 -0.180 0.000 0.998 314 S CA 0.597 58.625 58.200 -0.286 0.000 0.957 314 S CB 0.114 63.363 63.200 0.082 0.000 0.764 314 S HN 0.424 nan 8.310 nan 0.000 0.514 315 Q N 0.846 120.537 119.800 -0.182 0.000 2.163 315 Q HA 0.295 4.635 4.340 0.000 0.000 0.198 315 Q C 2.312 178.216 176.000 -0.160 0.000 0.954 315 Q CA 1.402 57.130 55.803 -0.124 0.000 0.851 315 Q CB -0.408 28.274 28.738 -0.093 0.000 0.928 315 Q HN 0.727 nan 8.270 nan 0.000 0.459 316 A N -0.095 122.588 122.820 -0.229 0.000 2.115 316 A HA 0.146 4.466 4.320 0.000 0.000 0.211 316 A C 0.677 178.103 177.584 -0.262 0.000 1.169 316 A CA 0.423 52.325 52.037 -0.225 0.000 0.787 316 A CB 0.378 19.250 19.000 -0.213 0.000 0.858 316 A HN 0.139 nan 8.150 nan 0.000 0.474 317 S N 0.070 115.483 115.700 -0.478 0.000 3.886 317 S HA -0.110 4.361 4.470 0.000 0.000 0.398 317 S C -0.461 173.755 174.600 -0.639 0.000 0.931 317 S CA 1.084 58.887 58.200 -0.661 0.000 1.217 317 S CB -1.448 61.689 63.200 -0.105 0.000 0.874 317 S HN 0.814 nan 8.310 nan 0.000 0.521 318 E N -0.822 118.888 120.200 -0.817 0.000 2.433 318 E HA 0.513 4.863 4.350 0.000 0.000 0.278 318 E C -0.887 175.634 176.600 -0.132 0.000 0.976 318 E CA -0.901 55.375 56.400 -0.206 0.000 0.793 318 E CB 1.371 31.132 29.700 0.102 0.000 1.311 318 E HN 0.456 nan 8.360 nan 0.000 0.460 319 H N 0.305 119.539 119.070 0.273 0.000 2.472 319 H HA 0.485 5.041 4.556 0.000 0.000 0.338 319 H C -0.920 174.526 175.328 0.196 0.000 1.133 319 H CA -0.476 55.744 56.048 0.286 0.000 1.216 319 H CB 0.786 30.764 29.762 0.361 0.000 1.497 319 H HN 0.328 nan 8.280 nan 0.000 0.500 320 F N 1.511 121.501 119.950 0.067 0.000 2.650 320 F HA 0.741 5.269 4.527 0.000 0.000 0.320 320 F C -1.723 174.092 175.800 0.025 0.000 1.091 320 F CA -1.515 56.274 58.000 -0.353 0.000 0.962 320 F CB 1.373 39.689 39.000 -1.139 0.000 1.363 320 F HN 0.408 nan 8.300 nan 0.000 0.482 321 F N -1.406 118.578 119.950 0.057 0.000 2.693 321 F HA 0.805 5.332 4.527 0.000 0.000 0.309 321 F C -1.734 174.196 175.800 0.216 0.000 1.129 321 F CA -1.184 56.851 58.000 0.058 0.000 0.948 321 F CB 1.561 40.596 39.000 0.057 0.000 1.315 321 F HN 0.658 nan 8.300 nan 0.000 0.447 322 E N 0.863 121.321 120.200 0.430 0.000 2.299 322 E HA 0.652 5.002 4.350 0.000 0.000 0.265 322 E C -1.959 174.896 176.600 0.425 0.000 0.911 322 E CA -1.105 55.473 56.400 0.297 0.000 0.789 322 E CB 3.080 32.900 29.700 0.199 0.000 1.246 322 E HN 0.715 nan 8.360 nan 0.000 0.427 323 Y N -1.797 118.584 120.300 0.136 0.000 2.604 323 Y HA 0.515 5.066 4.550 0.000 0.000 0.331 323 Y C -1.517 174.402 175.900 0.032 0.000 1.158 323 Y CA -1.283 56.832 58.100 0.024 0.000 1.056 323 Y CB 1.041 39.342 38.460 -0.265 0.000 1.330 323 Y HN 0.219 nan 8.280 nan 0.000 0.457 324 K N 2.375 122.869 120.400 0.157 0.000 2.156 324 K HA 0.586 4.906 4.320 0.000 0.000 0.254 324 K C -1.076 175.670 176.600 0.244 0.000 0.950 324 K CA -1.331 55.023 56.287 0.112 0.000 0.849 324 K CB 1.435 34.001 32.500 0.110 0.000 1.100 324 K HN 0.437 nan 8.250 nan 0.000 0.434 325 K N 1.561 122.079 120.400 0.196 0.000 2.740 325 K HA 0.150 4.470 4.320 0.000 0.000 0.246 325 K C 0.032 176.720 176.600 0.146 0.000 1.021 325 K CA -0.139 56.296 56.287 0.247 0.000 1.021 325 K CB 1.425 34.132 32.500 0.346 0.000 1.233 325 K HN 0.585 nan 8.250 nan 0.000 0.497 326 S N 1.394 117.164 115.700 0.117 0.000 2.413 326 S HA -0.233 4.237 4.470 0.000 0.000 0.237 326 S C 1.759 176.402 174.600 0.072 0.000 1.044 326 S CA 1.587 59.832 58.200 0.076 0.000 1.024 326 S CB -0.069 63.172 63.200 0.068 0.000 0.829 326 S HN 0.578 nan 8.310 nan 0.000 0.475 327 R N 0.489 121.045 120.500 0.095 0.000 2.103 327 R HA -0.133 4.207 4.340 0.000 0.000 0.234 327 R C 2.570 178.920 176.300 0.084 0.000 1.132 327 R CA 2.079 58.232 56.100 0.089 0.000 0.925 327 R CB -0.564 29.801 30.300 0.108 0.000 0.842 327 R HN 0.400 nan 8.270 nan 0.000 0.430 328 S N -1.507 114.261 115.700 0.115 0.000 2.444 328 S HA 0.299 4.769 4.470 0.000 0.000 0.223 328 S C 0.414 175.010 174.600 -0.007 0.000 1.054 328 S CA 0.762 59.019 58.200 0.095 0.000 0.947 328 S CB 0.398 63.738 63.200 0.233 0.000 0.850 328 S HN 0.759 nan 8.310 nan 0.000 0.527 329 G N 0.419 109.194 108.800 -0.043 0.000 2.340 329 G HA2 0.173 4.133 3.960 0.000 0.000 0.282 329 G HA3 0.173 4.133 3.960 0.000 0.000 0.282 329 G C -1.231 173.516 174.900 -0.254 0.000 1.312 329 G CA -0.912 44.106 45.100 -0.137 0.000 0.942 329 G HN 0.444 nan 8.290 nan 0.000 0.495 330 R N 0.164 120.518 120.500 -0.242 0.000 2.590 330 R HA 0.485 4.825 4.340 0.000 0.000 0.274 330 R C -0.467 175.562 176.300 -0.451 0.000 1.061 330 R CA -0.091 55.865 56.100 -0.240 0.000 1.081 330 R CB 0.185 30.408 30.300 -0.129 0.000 0.984 330 R HN 0.610 nan 8.270 nan 0.000 0.448 331 H N 1.652 120.505 119.070 -0.362 0.000 2.821 331 H HA 0.406 4.962 4.556 0.000 0.000 0.373 331 H C -1.119 174.035 175.328 -0.290 0.000 1.165 331 H CA -0.665 55.125 56.048 -0.429 0.000 1.154 331 H CB 2.183 31.360 29.762 -0.976 0.000 1.765 331 H HN 0.246 nan 8.280 nan 0.000 0.549 332 V N 2.763 122.701 119.914 0.041 0.000 2.577 332 V HA 0.269 4.389 4.120 0.000 0.000 0.303 332 V C -0.222 175.901 176.094 0.048 0.000 1.042 332 V CA -0.761 61.560 62.300 0.035 0.000 0.872 332 V CB 1.992 33.877 31.823 0.103 0.000 0.998 332 V HN 0.401 nan 8.190 nan 0.000 0.423 333 V N 4.949 124.669 119.914 -0.324 0.000 2.495 333 V HA 0.559 4.680 4.120 0.000 0.000 0.298 333 V C -0.973 174.942 176.094 -0.298 0.000 1.031 333 V CA -0.447 61.657 62.300 -0.327 0.000 0.871 333 V CB 1.834 33.194 31.823 -0.772 0.000 0.988 333 V HN 0.714 nan 8.190 nan 0.000 0.432 334 F N 4.892 124.946 119.950 0.173 0.000 2.430 334 F HA 0.556 5.083 4.527 0.000 0.000 0.362 334 F C -0.563 175.386 175.800 0.248 0.000 1.103 334 F CA -0.447 57.700 58.000 0.246 0.000 1.045 334 F CB 1.154 40.306 39.000 0.255 0.000 1.276 334 F HN 0.467 nan 8.300 nan 0.000 0.444 335 Y N 5.608 126.047 120.300 0.232 0.000 2.477 335 Y HA 0.560 5.110 4.550 0.000 0.000 0.347 335 Y C -2.484 173.434 175.900 0.029 0.000 0.981 335 Y CA -2.632 55.495 58.100 0.046 0.000 1.033 335 Y CB 2.135 40.466 38.460 -0.215 0.000 1.245 335 Y HN 0.296 nan 8.280 nan 0.000 0.455 336 P HA 0.124 nan 4.420 nan 0.000 0.269 336 P C -0.852 176.418 177.300 -0.051 0.000 1.209 336 P CA 0.097 63.029 63.100 -0.280 0.000 0.776 336 P CB 1.159 32.527 31.700 -0.554 0.000 0.876 337 T N -1.533 113.020 114.554 -0.000 0.000 2.916 337 T HA 0.353 4.703 4.350 0.000 0.000 0.292 337 T C 1.486 176.117 174.700 -0.115 0.000 1.064 337 T CA -0.975 61.189 62.100 0.107 0.000 1.011 337 T CB 0.739 69.711 68.868 0.173 0.000 1.152 337 T HN 0.151 nan 8.240 nan 0.000 0.510 338 L N 0.013 121.184 121.223 -0.086 0.000 2.089 338 L HA -0.142 4.198 4.340 0.000 0.000 0.213 338 L C 2.723 179.509 176.870 -0.140 0.000 1.079 338 L CA 1.668 56.378 54.840 -0.215 0.000 0.758 338 L CB -0.617 41.325 42.059 -0.196 0.000 0.891 338 L HN 0.680 nan 8.230 nan 0.000 0.433 339 K N 0.637 121.024 120.400 -0.021 0.000 2.007 339 K HA -0.132 4.189 4.320 0.000 0.000 0.206 339 K C 2.329 179.010 176.600 0.134 0.000 1.047 339 K CA 1.849 58.147 56.287 0.018 0.000 0.937 339 K CB -0.452 32.028 32.500 -0.033 0.000 0.718 339 K HN 0.325 nan 8.250 nan 0.000 0.438 340 S N 0.168 116.028 115.700 0.266 0.000 2.419 340 S HA -0.116 4.354 4.470 0.000 0.000 0.233 340 S C 2.062 176.671 174.600 0.014 0.000 1.016 340 S CA 1.120 59.458 58.200 0.231 0.000 0.974 340 S CB -0.518 62.806 63.200 0.207 0.000 0.786 340 S HN 0.291 nan 8.310 nan 0.000 0.492 341 L N 0.547 121.690 121.223 -0.133 0.000 2.049 341 L HA -0.030 4.310 4.340 0.000 0.000 0.203 341 L C 3.135 179.913 176.870 -0.155 0.000 1.074 341 L CA 1.536 56.236 54.840 -0.233 0.000 0.749 341 L CB -0.663 41.105 42.059 -0.486 0.000 0.907 341 L HN 0.339 nan 8.230 nan 0.000 0.439 342 Q N 0.175 119.895 119.800 -0.135 0.000 2.112 342 Q HA -0.194 4.146 4.340 0.000 0.000 0.206 342 Q C 2.019 177.996 176.000 -0.037 0.000 0.987 342 Q CA 1.990 57.740 55.803 -0.090 0.000 0.858 342 Q CB -0.616 28.074 28.738 -0.080 0.000 0.905 342 Q HN 0.275 nan 8.270 nan 0.000 0.420 343 V N 0.482 120.398 119.914 0.003 0.000 2.594 343 V HA -0.219 3.902 4.120 0.000 0.000 0.253 343 V C 2.133 178.237 176.094 0.016 0.000 1.069 343 V CA 2.083 64.406 62.300 0.039 0.000 1.082 343 V CB -0.382 31.511 31.823 0.118 0.000 0.680 343 V HN 0.356 nan 8.190 nan 0.000 0.469 344 R N -0.970 119.521 120.500 -0.016 0.000 2.240 344 R HA 0.141 4.482 4.340 0.000 0.000 0.203 344 R C 2.050 178.315 176.300 -0.060 0.000 1.011 344 R CA 0.567 56.646 56.100 -0.035 0.000 1.007 344 R CB -0.051 30.218 30.300 -0.050 0.000 0.911 344 R HN 0.417 nan 8.270 nan 0.000 0.468 345 L N 0.347 121.520 121.223 -0.083 0.000 2.209 345 L HA -0.049 4.291 4.340 0.000 0.000 0.207 345 L C 1.806 178.720 176.870 0.072 0.000 1.094 345 L CA 1.136 55.907 54.840 -0.115 0.000 0.790 345 L CB -0.116 41.836 42.059 -0.178 0.000 0.932 345 L HN 0.165 nan 8.230 nan 0.000 0.447 346 E N 0.062 120.294 120.200 0.053 0.000 2.152 346 E HA -0.217 4.133 4.350 0.000 0.000 0.192 346 E C 2.023 178.663 176.600 0.067 0.000 0.983 346 E CA 0.762 57.206 56.400 0.074 0.000 0.818 346 E CB -0.015 29.712 29.700 0.044 0.000 0.758 346 E HN 0.245 nan 8.360 nan 0.000 0.467 347 L N 1.101 122.350 121.223 0.043 0.000 2.027 347 L HA -0.044 4.296 4.340 0.000 0.000 0.206 347 L C 2.237 179.134 176.870 0.046 0.000 1.074 347 L CA 1.914 56.770 54.840 0.028 0.000 0.745 347 L CB -0.613 41.448 42.059 0.003 0.000 0.898 347 L HN 0.014 nan 8.230 nan 0.000 0.433 348 A N -0.361 122.505 122.820 0.076 0.000 1.933 348 A HA -0.254 4.067 4.320 0.000 0.000 0.218 348 A C 2.524 180.214 177.584 0.176 0.000 1.175 348 A CA 1.829 53.947 52.037 0.134 0.000 0.628 348 A CB -0.657 18.454 19.000 0.186 0.000 0.814 348 A HN 0.509 nan 8.150 nan 0.000 0.444 349 R N 0.316 120.945 120.500 0.214 0.000 2.083 349 R HA -0.197 4.143 4.340 0.000 0.000 0.237 349 R C 2.088 178.415 176.300 0.045 0.000 1.137 349 R CA 1.937 58.108 56.100 0.118 0.000 0.951 349 R CB -0.292 30.084 30.300 0.127 0.000 0.851 349 R HN 0.825 nan 8.270 nan 0.000 0.434 350 E N -0.154 120.072 120.200 0.042 0.000 2.427 350 E HA -0.116 4.234 4.350 0.000 0.000 0.196 350 E C 1.474 178.079 176.600 0.008 0.000 1.028 350 E CA 0.583 56.993 56.400 0.017 0.000 0.864 350 E CB 0.073 29.781 29.700 0.014 0.000 0.813 350 E HN 0.407 nan 8.360 nan 0.000 0.514 351 L N 0.096 121.329 121.223 0.016 0.000 2.616 351 L HA 0.298 4.638 4.340 0.000 0.000 0.229 351 L C 1.309 178.185 176.870 0.011 0.000 1.110 351 L CA 0.279 55.121 54.840 0.003 0.000 0.884 351 L CB 0.230 42.284 42.059 -0.008 0.000 1.115 351 L HN 0.384 nan 8.230 nan 0.000 0.481 352 G N 1.336 110.148 108.800 0.020 0.000 2.160 352 G HA2 -0.252 3.708 3.960 0.000 0.000 0.251 352 G HA3 -0.252 3.708 3.960 0.000 0.000 0.251 352 G C 0.259 175.187 174.900 0.046 0.000 1.008 352 G CA 0.379 45.489 45.100 0.016 0.000 0.724 352 G HN 0.262 nan 8.290 nan 0.000 0.514 353 V N -2.282 117.677 119.914 0.076 0.000 3.211 353 V HA 1.039 5.159 4.120 0.000 0.000 0.319 353 V C 1.080 177.286 176.094 0.186 0.000 1.096 353 V CA 0.011 62.377 62.300 0.111 0.000 1.029 353 V CB 1.534 33.405 31.823 0.079 0.000 1.137 353 V HN 1.053 nan 8.190 nan 0.000 0.453 354 G N -0.595 108.322 108.800 0.194 0.000 2.606 354 G HA2 0.632 4.592 3.960 0.000 0.000 0.262 354 G HA3 0.632 4.592 3.960 0.000 0.000 0.262 354 G C -1.046 173.977 174.900 0.206 0.000 1.394 354 G CA -0.703 44.561 45.100 0.273 0.000 1.044 354 G HN 1.075 nan 8.290 nan 0.000 0.553 355 V N -0.084 119.917 119.914 0.144 0.000 2.851 355 V HA 0.563 4.683 4.120 0.000 0.000 0.307 355 V C -0.501 175.617 176.094 0.040 0.000 1.129 355 V CA -0.670 61.640 62.300 0.016 0.000 0.932 355 V CB 2.157 33.858 31.823 -0.203 0.000 1.024 355 V HN 1.113 nan 8.190 nan 0.000 0.426 356 S N 5.253 120.996 115.700 0.073 0.000 2.482 356 S HA 0.811 5.281 4.470 0.000 0.000 0.303 356 S C -0.896 173.766 174.600 0.103 0.000 1.091 356 S CA -0.670 57.605 58.200 0.125 0.000 1.057 356 S CB 1.608 64.957 63.200 0.248 0.000 1.031 356 S HN 0.514 nan 8.310 nan 0.000 0.485 357 I N 3.228 123.834 120.570 0.060 0.000 2.355 357 I HA 0.300 4.470 4.170 0.000 0.000 0.288 357 I C -0.634 175.537 176.117 0.089 0.000 0.999 357 I CA -0.472 60.747 61.300 -0.134 0.000 1.163 357 I CB 0.982 38.689 38.000 -0.488 0.000 1.316 357 I HN 0.676 nan 8.210 nan 0.000 0.454 358 W N 8.204 129.415 121.300 -0.148 0.000 2.308 358 W HA 0.408 5.069 4.660 0.000 0.000 0.311 358 W C -0.842 175.680 176.519 0.004 0.000 1.088 358 W CA -0.253 57.046 57.345 -0.077 0.000 1.309 358 W CB 1.306 30.671 29.460 -0.158 0.000 1.229 358 W HN 0.601 nan 8.180 nan 0.000 0.427 359 E N 2.829 122.898 120.200 -0.219 0.000 2.446 359 E HA 0.316 4.666 4.350 0.000 0.000 0.276 359 E C -0.111 176.388 176.600 -0.168 0.000 0.969 359 E CA -0.906 55.220 56.400 -0.457 0.000 0.800 359 E CB 1.034 30.164 29.700 -0.950 0.000 1.341 359 E HN 0.087 nan 8.360 nan 0.000 0.460 360 L N 0.877 121.994 121.223 -0.176 0.000 2.610 360 L HA 0.221 4.561 4.340 0.000 0.000 0.232 360 L C 1.560 178.498 176.870 0.112 0.000 1.149 360 L CA 1.344 56.208 54.840 0.040 0.000 0.872 360 L CB -0.863 41.120 42.059 -0.128 0.000 0.992 360 L HN 0.893 nan 8.230 nan 0.000 0.447 361 G N -1.730 107.096 108.800 0.043 0.000 2.887 361 G HA2 -0.036 3.924 3.960 0.000 0.000 0.211 361 G HA3 -0.036 3.924 3.960 0.000 0.000 0.211 361 G C 1.256 176.333 174.900 0.295 0.000 1.152 361 G CA -0.079 45.112 45.100 0.152 0.000 0.769 361 G HN 0.433 nan 8.290 nan 0.000 0.541 362 Q N 0.029 120.021 119.800 0.319 0.000 2.282 362 Q HA 0.266 4.606 4.340 0.000 0.000 0.206 362 Q C 1.474 177.761 176.000 0.479 0.000 0.878 362 Q CA -0.022 56.020 55.803 0.398 0.000 0.944 362 Q CB 1.226 30.216 28.738 0.421 0.000 1.100 362 Q HN 0.332 nan 8.270 nan 0.000 0.509 363 G N 0.359 109.475 108.800 0.527 0.000 2.543 363 G HA2 0.578 4.538 3.960 0.000 0.000 0.267 363 G HA3 0.578 4.538 3.960 0.000 0.000 0.267 363 G C -0.768 174.209 174.900 0.129 0.000 1.406 363 G CA -0.645 44.656 45.100 0.336 0.000 1.048 363 G HN 0.061 nan 8.290 nan 0.000 0.548 364 L N -0.008 120.949 121.223 -0.445 0.000 2.329 364 L HA 0.288 4.628 4.340 0.000 0.000 0.279 364 L C 0.521 177.350 176.870 -0.068 0.000 1.014 364 L CA -0.835 53.825 54.840 -0.301 0.000 0.814 364 L CB 2.102 43.810 42.059 -0.584 0.000 1.257 364 L HN 0.432 nan 8.230 nan 0.000 0.424 365 D N 1.228 121.792 120.400 0.273 0.000 2.149 365 D HA -0.256 4.384 4.640 0.000 0.000 0.194 365 D C 1.650 178.212 176.300 0.437 0.000 1.001 365 D CA 1.826 56.091 54.000 0.441 0.000 0.849 365 D CB -0.097 41.015 40.800 0.520 0.000 0.939 365 D HN 0.665 nan 8.370 nan 0.000 0.449 366 Y N -0.260 120.138 120.300 0.163 0.000 2.680 366 Y HA 0.009 4.559 4.550 0.000 0.000 0.303 366 Y C 1.577 177.560 175.900 0.139 0.000 1.166 366 Y CA -0.174 58.049 58.100 0.204 0.000 1.344 366 Y CB -1.179 37.402 38.460 0.200 0.000 1.002 366 Y HN -0.165 nan 8.280 nan 0.000 0.537 367 F N 0.206 120.087 119.950 -0.115 0.000 2.134 367 F HA -0.150 4.377 4.527 0.000 0.000 0.299 367 F C 1.863 177.369 175.800 -0.489 0.000 1.097 367 F CA 0.844 58.541 58.000 -0.506 0.000 1.264 367 F CB -1.560 36.933 39.000 -0.844 0.000 1.001 367 F HN 0.091 nan 8.300 nan 0.000 0.479 368 Y N 0.289 120.542 120.300 -0.078 0.000 2.365 368 Y HA -0.233 4.317 4.550 0.000 0.000 0.287 368 Y C 2.109 177.913 175.900 -0.159 0.000 1.162 368 Y CA 1.088 58.993 58.100 -0.325 0.000 1.260 368 Y CB -1.145 36.559 38.460 -1.261 0.000 0.976 368 Y HN 0.038 nan 8.280 nan 0.000 0.548 369 D N -0.082 120.349 120.400 0.051 0.000 2.149 369 D HA -0.164 4.476 4.640 0.000 0.000 0.198 369 D C 2.001 178.324 176.300 0.039 0.000 0.990 369 D CA 1.153 55.228 54.000 0.126 0.000 0.839 369 D CB -0.288 40.583 40.800 0.118 0.000 0.948 369 D HN 0.313 nan 8.370 nan 0.000 0.460 370 L N -0.883 120.315 121.223 -0.041 0.000 2.217 370 L HA 0.022 4.362 4.340 0.000 0.000 0.211 370 L C 0.725 177.608 176.870 0.021 0.000 1.107 370 L CA 0.246 55.046 54.840 -0.067 0.000 0.783 370 L CB 0.165 42.138 42.059 -0.143 0.000 0.919 370 L HN 0.116 nan 8.230 nan 0.000 0.442 371 L N 0.000 121.232 121.223 0.014 0.000 2.949 371 L HA 0.000 4.340 4.340 0.000 0.000 0.249 371 L CA 0.000 54.829 54.840 -0.019 0.000 0.813 371 L CB 0.000 42.106 42.059 0.079 0.000 0.961 371 L HN 0.000 nan 8.230 nan 0.000 0.502