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 3f4l_1_B DATA FIRST_RESID 2 DATA SEQUENCE VINCAFIGFG KSTTRYHLPY VLNRKDSWHV AHIFRRHAKP EEQAPIYSHI DATA SEQUENCE HFTSDLDEVL NDPDVKLVVV CTHADSHFEY AKRALEAGKN VLVEKPFTPT DATA SEQUENCE LAQAKELFAL AKSKGLTVTP YQNRRFDSCF LTAKKAIESG KLGEIVEVES DATA SEQUENCE HFDYYRPVAE TKPGLPQDGA FYGLGVHTXD QIISLFGRPD HVAYDIRSLR DATA SEQUENCE NKANPDDTFE AQLFYGDLKA IVKTSHLVKI DYPKFIVHGK KGSFIKYGID DATA SEQUENCE QQETSLKANI XPGEPGFAAD DSVGVLEYVN DEGVTVREEX KPEXGDYGRV DATA SEQUENCE YDALYQTITH GAPNYVKESE VLTNLEILER GFEQASPSTV TLAK 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.087 176.094 -0.012 0.000 1.182 2 V CA 0.000 62.312 62.300 0.020 0.000 1.235 2 V CB 0.000 31.837 31.823 0.023 0.000 1.184 3 I N 5.780 126.285 120.570 -0.109 0.000 2.359 3 I HA 0.465 4.635 4.170 0.000 0.000 0.294 3 I C 0.403 176.599 176.117 0.131 0.000 0.987 3 I CA -0.430 60.786 61.300 -0.140 0.000 1.225 3 I CB 1.703 39.367 38.000 -0.559 0.000 1.366 3 I HN 0.635 nan 8.210 nan 0.000 0.466 4 N N 5.723 124.525 118.700 0.169 0.000 2.444 4 N HA 0.391 5.131 4.740 0.000 0.000 0.271 4 N C -0.620 175.044 175.510 0.257 0.000 1.069 4 N CA -0.512 52.681 53.050 0.239 0.000 0.965 4 N CB 1.284 39.886 38.487 0.193 0.000 1.092 4 N HN 0.630 nan 8.380 nan 0.000 0.476 5 C N 0.605 120.059 119.300 0.256 0.000 2.871 5 C HA 0.995 5.455 4.460 0.000 0.000 0.351 5 C C -0.376 174.631 174.990 0.028 0.000 1.338 5 C CA -0.730 58.386 59.018 0.162 0.000 1.686 5 C CB 0.721 28.558 27.740 0.161 0.000 2.135 5 C HN 0.711 nan 8.230 nan 0.000 0.476 6 A N 0.031 122.791 122.820 -0.099 0.000 2.574 6 A HA 0.842 5.162 4.320 0.000 0.000 0.297 6 A C -1.562 175.867 177.584 -0.259 0.000 1.062 6 A CA -0.299 51.702 52.037 -0.060 0.000 0.686 6 A CB 0.810 19.830 19.000 0.033 0.000 1.285 6 A HN 0.789 nan 8.150 nan 0.000 0.403 7 F N 1.248 121.148 119.950 -0.085 0.000 2.492 7 F HA 0.608 5.135 4.527 0.000 0.000 0.327 7 F C 0.121 175.879 175.800 -0.070 0.000 1.079 7 F CA -0.828 57.111 58.000 -0.102 0.000 0.967 7 F CB 1.901 40.836 39.000 -0.108 0.000 1.169 7 F HN 0.260 nan 8.300 nan 0.000 0.472 8 I N 3.010 123.616 120.570 0.060 0.000 2.337 8 I HA 0.581 4.751 4.170 0.000 0.000 0.285 8 I C 0.226 176.393 176.117 0.083 0.000 1.041 8 I CA -0.557 60.743 61.300 0.001 0.000 1.199 8 I CB 0.100 37.899 38.000 -0.335 0.000 1.370 8 I HN 0.648 nan 8.210 nan 0.000 0.470 9 G N 5.445 114.349 108.800 0.173 0.000 2.841 9 G HA2 -0.073 3.887 3.960 0.000 0.000 0.684 9 G HA3 -0.073 3.887 3.960 0.000 0.000 0.684 9 G C -1.105 173.928 174.900 0.222 0.000 1.273 9 G CA -0.839 44.355 45.100 0.157 0.000 0.811 9 G HN 0.320 nan 8.290 nan 0.000 0.631 10 F N 2.829 122.768 119.950 -0.018 0.000 2.841 10 F HA 0.563 5.090 4.527 0.000 0.000 0.358 10 F C 1.040 176.820 175.800 -0.033 0.000 1.261 10 F CA -0.102 57.870 58.000 -0.047 0.000 1.233 10 F CB 0.235 39.221 39.000 -0.023 0.000 1.008 10 F HN 0.831 nan 8.300 nan 0.000 0.507 11 G N 0.824 109.607 108.800 -0.028 0.000 2.508 11 G HA2 0.135 4.095 3.960 0.000 0.000 0.278 11 G HA3 0.135 4.095 3.960 0.000 0.000 0.278 11 G C 0.870 175.703 174.900 -0.111 0.000 1.389 11 G CA -0.451 44.609 45.100 -0.067 0.000 1.050 11 G HN 0.261 nan 8.290 nan 0.000 0.522 12 K N -0.465 119.915 120.400 -0.033 0.000 2.152 12 K HA -0.142 4.178 4.320 0.000 0.000 0.206 12 K C 2.899 179.565 176.600 0.110 0.000 1.048 12 K CA 1.748 58.034 56.287 -0.002 0.000 0.933 12 K CB -0.129 32.408 32.500 0.062 0.000 0.721 12 K HN 0.447 nan 8.250 nan 0.000 0.447 13 S N 0.297 116.134 115.700 0.227 0.000 2.383 13 S HA -0.119 4.351 4.470 0.000 0.000 0.227 13 S C 2.040 176.857 174.600 0.361 0.000 1.026 13 S CA 1.535 59.996 58.200 0.435 0.000 0.981 13 S CB -0.498 62.911 63.200 0.347 0.000 0.818 13 S HN 0.141 nan 8.310 nan 0.000 0.472 14 T N 2.510 117.139 114.554 0.125 0.000 2.770 14 T HA -0.061 4.289 4.350 0.000 0.000 0.263 14 T C 2.305 176.942 174.700 -0.105 0.000 1.039 14 T CA 1.996 64.074 62.100 -0.037 0.000 1.142 14 T CB -0.942 67.858 68.868 -0.113 0.000 0.868 14 T HN 0.850 nan 8.240 nan 0.000 0.435 15 T N 0.121 114.576 114.554 -0.166 0.000 2.985 15 T HA 0.079 4.429 4.350 0.000 0.000 0.266 15 T C 1.939 176.584 174.700 -0.093 0.000 1.076 15 T CA 0.531 62.541 62.100 -0.151 0.000 1.135 15 T CB 0.013 68.712 68.868 -0.282 0.000 0.890 15 T HN 0.229 nan 8.240 nan 0.000 0.480 16 R N -1.051 119.357 120.500 -0.155 0.000 2.206 16 R HA 0.178 4.518 4.340 0.000 0.000 0.198 16 R C 1.038 177.095 176.300 -0.405 0.000 0.986 16 R CA 0.372 56.263 56.100 -0.347 0.000 1.029 16 R CB 0.258 30.203 30.300 -0.592 0.000 0.966 16 R HN 0.481 nan 8.270 nan 0.000 0.487 17 Y N -2.031 118.385 120.300 0.193 0.000 2.444 17 Y HA 0.262 4.812 4.550 -0.000 0.000 0.252 17 Y C 1.822 177.859 175.900 0.228 0.000 1.091 17 Y CA 0.013 58.271 58.100 0.262 0.000 1.276 17 Y CB 0.386 38.969 38.460 0.205 0.000 1.170 17 Y HN 0.059 nan 8.280 nan 0.000 0.517 18 H N -1.822 117.423 119.070 0.292 0.000 2.338 18 H HA 0.077 4.633 4.556 -0.000 0.000 0.291 18 H C 1.694 177.064 175.328 0.070 0.000 0.989 18 H CA 0.430 56.616 56.048 0.230 0.000 1.281 18 H CB -0.122 29.735 29.762 0.157 0.000 1.484 18 H HN 0.089 nan 8.280 nan 0.000 0.576 19 L N 1.555 122.784 121.223 0.011 0.000 2.043 19 L HA -0.112 4.228 4.340 0.000 0.000 0.212 19 L C -0.727 176.141 176.870 -0.003 0.000 1.075 19 L CA 1.777 56.588 54.840 -0.049 0.000 0.752 19 L CB -1.505 40.536 42.059 -0.031 0.000 0.891 19 L HN 0.189 nan 8.230 nan 0.000 0.432 20 P HA -0.183 nan 4.420 nan 0.000 0.216 20 P C 1.193 178.303 177.300 -0.316 0.000 1.150 20 P CA 1.506 64.477 63.100 -0.214 0.000 0.837 20 P CB -0.046 31.459 31.700 -0.324 0.000 0.786 21 Y N -1.636 118.650 120.300 -0.022 0.000 2.269 21 Y HA -0.076 4.474 4.550 -0.000 0.000 0.294 21 Y C 2.329 178.159 175.900 -0.115 0.000 1.120 21 Y CA 0.651 58.730 58.100 -0.035 0.000 1.159 21 Y CB -1.230 37.274 38.460 0.074 0.000 1.024 21 Y HN -0.278 nan 8.280 nan 0.000 0.532 22 V N 0.190 120.061 119.914 -0.072 0.000 2.358 22 V HA -0.270 3.850 4.120 0.000 0.000 0.246 22 V C 2.185 178.274 176.094 -0.009 0.000 1.047 22 V CA 1.535 63.713 62.300 -0.204 0.000 1.035 22 V CB -0.767 30.890 31.823 -0.276 0.000 0.658 22 V HN 0.381 nan 8.190 nan 0.000 0.452 23 L N 0.398 121.633 121.223 0.020 0.000 2.275 23 L HA -0.138 4.202 4.340 0.000 0.000 0.215 23 L C 2.136 179.015 176.870 0.015 0.000 1.119 23 L CA 1.452 56.329 54.840 0.061 0.000 0.790 23 L CB -0.636 41.469 42.059 0.077 0.000 0.919 23 L HN 0.492 nan 8.230 nan 0.000 0.443 24 N N 0.477 119.165 118.700 -0.019 0.000 2.383 24 N HA -0.008 4.732 4.740 0.000 0.000 0.192 24 N C 0.576 176.097 175.510 0.017 0.000 1.141 24 N CA -0.085 52.945 53.050 -0.034 0.000 0.851 24 N CB 0.321 38.753 38.487 -0.092 0.000 0.976 24 N HN 0.281 nan 8.380 nan 0.000 0.465 25 R N 0.321 120.861 120.500 0.066 0.000 2.776 25 R HA 0.179 4.519 4.340 0.000 0.000 0.391 25 R C 0.577 176.969 176.300 0.153 0.000 1.116 25 R CA -0.218 55.955 56.100 0.122 0.000 1.056 25 R CB 0.531 30.964 30.300 0.222 0.000 1.369 25 R HN 0.029 nan 8.270 nan 0.000 0.590 26 K N 0.780 121.236 120.400 0.094 0.000 2.360 26 K HA -0.145 4.175 4.320 0.000 0.000 0.201 26 K C 0.721 177.358 176.600 0.062 0.000 1.046 26 K CA 1.638 57.983 56.287 0.097 0.000 0.945 26 K CB 0.145 32.664 32.500 0.032 0.000 0.750 26 K HN 0.349 nan 8.250 nan 0.000 0.464 27 D N -0.980 119.434 120.400 0.024 0.000 2.347 27 D HA -0.070 4.570 4.640 0.000 0.000 0.215 27 D C 1.513 177.772 176.300 -0.070 0.000 0.976 27 D CA 0.560 54.548 54.000 -0.020 0.000 0.884 27 D CB 0.327 41.107 40.800 -0.034 0.000 0.915 27 D HN -0.119 nan 8.370 nan 0.000 0.526 28 S N -2.128 113.536 115.700 -0.059 0.000 2.619 28 S HA 0.276 4.746 4.470 0.000 0.000 0.238 28 S C -0.901 173.550 174.600 -0.248 0.000 1.068 28 S CA -0.548 57.485 58.200 -0.277 0.000 0.926 28 S CB 0.284 63.236 63.200 -0.413 0.000 0.864 28 S HN 0.284 nan 8.310 nan 0.000 0.493 29 W N 0.951 122.303 121.300 0.088 0.000 2.950 29 W HA 0.566 5.226 4.660 0.001 0.000 0.340 29 W C -0.482 176.156 176.519 0.199 0.000 1.139 29 W CA -0.682 56.759 57.345 0.160 0.000 1.188 29 W CB 0.838 30.382 29.460 0.140 0.000 1.426 29 W HN 0.073 nan 8.180 nan 0.000 0.531 30 H N 1.022 120.315 119.070 0.372 0.000 2.840 30 H HA 0.443 4.999 4.556 0.000 0.000 0.340 30 H C -1.437 174.039 175.328 0.247 0.000 1.004 30 H CA -0.635 55.568 56.048 0.259 0.000 1.288 30 H CB 1.709 31.571 29.762 0.165 0.000 1.607 30 H HN 0.251 nan 8.280 nan 0.000 0.522 31 V N 5.942 125.756 119.914 -0.165 0.000 2.352 31 V HA 0.104 4.224 4.120 0.000 0.000 0.253 31 V C 1.253 176.986 176.094 -0.601 0.000 1.083 31 V CA 0.650 62.827 62.300 -0.206 0.000 0.993 31 V CB 0.034 31.820 31.823 -0.062 0.000 1.111 31 V HN 0.890 nan 8.190 nan 0.000 0.490 32 A N 3.984 126.502 122.820 -0.504 0.000 1.935 32 A HA 0.114 4.434 4.320 0.000 0.000 0.214 32 A C 0.899 178.063 177.584 -0.699 0.000 1.178 32 A CA 0.914 52.605 52.037 -0.577 0.000 0.640 32 A CB 0.024 18.830 19.000 -0.323 0.000 0.825 32 A HN 0.770 nan 8.150 nan 0.000 0.447 33 H N -2.060 116.918 119.070 -0.152 0.000 2.961 33 H HA 0.584 5.140 4.556 -0.000 0.000 0.371 33 H C -1.579 173.615 175.328 -0.222 0.000 1.190 33 H CA -0.705 55.249 56.048 -0.158 0.000 1.138 33 H CB 1.546 31.299 29.762 -0.014 0.000 1.816 33 H HN 0.126 nan 8.280 nan 0.000 0.551 34 I N 2.708 123.134 120.570 -0.240 0.000 2.500 34 I HA 0.080 4.250 4.170 0.000 0.000 0.286 34 I C -0.842 175.206 176.117 -0.114 0.000 1.063 34 I CA -0.621 60.535 61.300 -0.241 0.000 1.062 34 I CB 1.845 39.457 38.000 -0.647 0.000 1.223 34 I HN 0.298 nan 8.210 nan 0.000 0.435 35 F N 7.708 127.593 119.950 -0.108 0.000 2.384 35 F HA 0.681 5.208 4.527 0.000 0.000 0.338 35 F C -0.138 175.641 175.800 -0.034 0.000 1.103 35 F CA -0.146 57.803 58.000 -0.085 0.000 1.157 35 F CB 0.674 39.602 39.000 -0.120 0.000 1.167 35 F HN 0.459 nan 8.300 nan 0.000 0.529 36 R N 4.816 124.733 120.500 -0.972 0.000 2.536 36 R HA 0.371 4.711 4.340 0.000 0.000 0.269 36 R C 0.029 175.844 176.300 -0.809 0.000 1.113 36 R CA -0.902 54.812 56.100 -0.642 0.000 0.948 36 R CB 0.992 31.189 30.300 -0.172 0.000 1.237 36 R HN 0.605 nan 8.270 nan 0.000 0.441 37 R N 1.122 121.276 120.500 -0.578 0.000 2.091 37 R HA -0.057 4.283 4.340 0.000 0.000 0.238 37 R C -0.006 176.265 176.300 -0.047 0.000 1.136 37 R CA 1.380 57.281 56.100 -0.332 0.000 0.959 37 R CB -0.264 29.861 30.300 -0.291 0.000 0.856 37 R HN 0.637 nan 8.270 nan 0.000 0.437 38 H N -1.131 117.860 119.070 -0.132 0.000 2.637 38 H HA 0.454 5.010 4.556 0.000 0.000 0.363 38 H C -0.718 174.560 175.328 -0.082 0.000 1.131 38 H CA -0.997 55.001 56.048 -0.083 0.000 1.183 38 H CB 1.937 31.675 29.762 -0.040 0.000 1.637 38 H HN 0.167 nan 8.280 nan 0.000 0.531 39 A N 2.421 125.262 122.820 0.035 0.000 2.531 39 A HA 0.161 4.481 4.320 0.000 0.000 0.236 39 A C 0.127 177.708 177.584 -0.005 0.000 1.062 39 A CA 0.251 52.267 52.037 -0.035 0.000 0.760 39 A CB 0.075 19.035 19.000 -0.067 0.000 0.995 39 A HN 0.599 nan 8.150 nan 0.000 0.501 40 K N 2.769 123.157 120.400 -0.020 0.000 2.345 40 K HA 0.573 4.893 4.320 0.000 0.000 0.255 40 K C -2.468 174.125 176.600 -0.012 0.000 0.934 40 K CA -2.007 54.300 56.287 0.033 0.000 0.801 40 K CB 1.723 34.328 32.500 0.175 0.000 1.137 40 K HN 0.222 nan 8.250 nan 0.000 0.424 41 P HA -0.194 nan 4.420 nan 0.000 0.216 41 P C 0.375 177.681 177.300 0.011 0.000 1.150 41 P CA 1.125 64.217 63.100 -0.014 0.000 0.843 41 P CB 0.269 31.964 31.700 -0.008 0.000 0.787 42 E N 0.082 120.317 120.200 0.058 0.000 2.331 42 E HA -0.219 4.131 4.350 0.000 0.000 0.199 42 E C 1.476 178.249 176.600 0.288 0.000 1.008 42 E CA 0.693 57.182 56.400 0.148 0.000 0.843 42 E CB -0.277 29.475 29.700 0.087 0.000 0.761 42 E HN 0.360 nan 8.360 nan 0.000 0.507 43 E N -0.005 120.246 120.200 0.085 0.000 2.331 43 E HA -0.188 4.162 4.350 0.000 0.000 0.199 43 E C 1.465 178.002 176.600 -0.104 0.000 1.008 43 E CA 0.566 56.729 56.400 -0.395 0.000 0.843 43 E CB 0.085 29.054 29.700 -1.219 0.000 0.761 43 E HN 0.310 nan 8.360 nan 0.000 0.507 44 Q N -0.196 119.601 119.800 -0.003 0.000 2.403 44 Q HA 0.163 4.503 4.340 0.000 0.000 0.203 44 Q C 0.341 176.372 176.000 0.051 0.000 0.932 44 Q CA 0.155 55.970 55.803 0.019 0.000 0.945 44 Q CB 0.260 28.994 28.738 -0.007 0.000 1.045 44 Q HN 0.113 nan 8.270 nan 0.000 0.511 45 A N 2.446 125.317 122.820 0.085 0.000 2.450 45 A HA 0.270 4.590 4.320 0.000 0.000 0.255 45 A C -1.389 176.145 177.584 -0.083 0.000 1.096 45 A CA -1.036 50.969 52.037 -0.053 0.000 0.778 45 A CB 0.257 19.135 19.000 -0.203 0.000 1.031 45 A HN -0.030 nan 8.150 nan 0.000 0.494 46 P HA -0.236 nan 4.420 nan 0.000 0.217 46 P C 1.240 178.519 177.300 -0.035 0.000 1.148 46 P CA 1.729 64.812 63.100 -0.029 0.000 0.834 46 P CB -0.229 31.449 31.700 -0.036 0.000 0.783 47 I N -6.137 114.318 120.570 -0.191 0.000 2.916 47 I HA -0.153 4.017 4.170 0.000 0.000 0.267 47 I C 0.874 177.016 176.117 0.042 0.000 1.263 47 I CA 1.517 62.715 61.300 -0.170 0.000 1.471 47 I CB -0.849 36.947 38.000 -0.340 0.000 1.089 47 I HN -0.062 nan 8.210 nan 0.000 0.468 48 Y N 1.025 121.449 120.300 0.208 0.000 2.481 48 Y HA 0.225 4.775 4.550 -0.000 0.000 0.247 48 Y C 2.623 178.613 175.900 0.151 0.000 1.151 48 Y CA -0.444 57.759 58.100 0.172 0.000 1.238 48 Y CB -0.742 37.897 38.460 0.297 0.000 1.179 48 Y HN 0.272 nan 8.280 nan 0.000 0.524 49 S N 0.293 116.181 115.700 0.313 0.000 2.407 49 S HA -0.288 4.182 4.470 0.000 0.000 0.235 49 S C 1.693 176.432 174.600 0.231 0.000 1.036 49 S CA 1.985 60.329 58.200 0.240 0.000 1.013 49 S CB -0.920 62.386 63.200 0.176 0.000 0.820 49 S HN 0.695 nan 8.310 nan 0.000 0.476 50 H N 0.720 119.871 119.070 0.134 0.000 2.556 50 H HA 0.408 4.964 4.556 -0.000 0.000 0.268 50 H C 0.554 175.930 175.328 0.080 0.000 0.996 50 H CA -0.190 55.934 56.048 0.125 0.000 1.157 50 H CB -0.623 29.234 29.762 0.158 0.000 1.355 50 H HN 0.440 nan 8.280 nan 0.000 0.597 51 I N 1.606 121.963 120.570 -0.354 0.000 2.498 51 I HA 0.110 4.280 4.170 0.000 0.000 0.301 51 I C -0.130 175.795 176.117 -0.320 0.000 0.984 51 I CA -1.025 59.978 61.300 -0.496 0.000 1.204 51 I CB 1.290 38.815 38.000 -0.792 0.000 1.362 51 I HN 0.104 nan 8.210 nan 0.000 0.471 52 H N 5.640 124.440 119.070 -0.451 0.000 2.641 52 H HA 0.434 4.990 4.556 0.000 0.000 0.295 52 H C -1.345 173.808 175.328 -0.292 0.000 1.070 52 H CA -0.473 55.438 56.048 -0.227 0.000 1.257 52 H CB 0.336 30.031 29.762 -0.111 0.000 1.393 52 H HN 0.219 nan 8.280 nan 0.000 0.464 53 F N 3.065 122.692 119.950 -0.539 0.000 2.384 53 F HA 0.462 4.989 4.527 0.000 0.000 0.338 53 F C 0.966 176.408 175.800 -0.596 0.000 1.103 53 F CA -0.082 57.612 58.000 -0.510 0.000 1.157 53 F CB 1.857 40.600 39.000 -0.428 0.000 1.167 53 F HN 0.528 nan 8.300 nan 0.000 0.529 54 T N -0.360 114.065 114.554 -0.215 0.000 2.840 54 T HA 0.332 4.682 4.350 0.000 0.000 0.317 54 T C -0.210 174.419 174.700 -0.119 0.000 1.401 54 T CA -0.582 61.438 62.100 -0.134 0.000 1.028 54 T CB 1.379 70.221 68.868 -0.043 0.000 1.317 54 T HN 0.421 nan 8.240 nan 0.000 0.495 55 S N 1.428 117.094 115.700 -0.055 0.000 2.554 55 S HA 0.256 4.726 4.470 0.000 0.000 0.226 55 S C -0.289 174.480 174.600 0.281 0.000 0.980 55 S CA -0.287 57.846 58.200 -0.110 0.000 0.939 55 S CB 0.083 63.247 63.200 -0.060 0.000 0.832 55 S HN 0.710 nan 8.310 nan 0.000 0.486 56 D N 1.593 122.176 120.400 0.304 0.000 2.460 56 D HA 0.252 4.892 4.640 0.000 0.000 0.232 56 D C 0.701 177.143 176.300 0.236 0.000 1.079 56 D CA -0.541 53.621 54.000 0.270 0.000 0.864 56 D CB 0.828 41.713 40.800 0.142 0.000 1.048 56 D HN -0.079 nan 8.370 nan 0.000 0.523 57 L N 3.531 124.812 121.223 0.097 0.000 2.349 57 L HA -0.059 4.281 4.340 0.000 0.000 0.220 57 L C 1.100 177.890 176.870 -0.133 0.000 1.130 57 L CA 1.680 56.367 54.840 -0.254 0.000 0.791 57 L CB -0.156 41.575 42.059 -0.546 0.000 0.918 57 L HN 0.415 nan 8.230 nan 0.000 0.444 58 D N -0.569 119.800 120.400 -0.053 0.000 2.234 58 D HA -0.130 4.510 4.640 0.000 0.000 0.205 58 D C 1.830 178.091 176.300 -0.065 0.000 0.962 58 D CA 0.893 54.860 54.000 -0.054 0.000 0.855 58 D CB 0.122 40.907 40.800 -0.025 0.000 0.951 58 D HN 0.551 nan 8.370 nan 0.000 0.500 59 E N 0.436 120.606 120.200 -0.050 0.000 2.204 59 E HA -0.077 4.273 4.350 0.000 0.000 0.194 59 E C 2.102 178.539 176.600 -0.272 0.000 0.989 59 E CA 0.442 56.788 56.400 -0.091 0.000 0.824 59 E CB 0.369 30.073 29.700 0.007 0.000 0.756 59 E HN 0.121 nan 8.360 nan 0.000 0.477 60 V N 1.199 120.953 119.914 -0.266 0.000 2.300 60 V HA -0.152 3.968 4.120 0.000 0.000 0.241 60 V C 2.192 178.173 176.094 -0.189 0.000 1.034 60 V CA 1.035 63.125 62.300 -0.350 0.000 1.021 60 V CB -0.352 31.351 31.823 -0.200 0.000 0.662 60 V HN 0.240 nan 8.190 nan 0.000 0.458 61 L N 0.654 121.793 121.223 -0.140 0.000 2.353 61 L HA -0.074 4.266 4.340 0.000 0.000 0.220 61 L C 1.714 178.541 176.870 -0.072 0.000 1.133 61 L CA 1.040 55.822 54.840 -0.098 0.000 0.798 61 L CB -0.531 41.469 42.059 -0.099 0.000 0.922 61 L HN 0.423 nan 8.230 nan 0.000 0.445 62 N N -0.734 117.921 118.700 -0.076 0.000 2.270 62 N HA -0.016 4.724 4.740 0.000 0.000 0.198 62 N C 0.124 175.613 175.510 -0.035 0.000 1.117 62 N CA 0.197 53.218 53.050 -0.049 0.000 0.845 62 N CB 0.204 38.665 38.487 -0.043 0.000 0.980 62 N HN 0.192 nan 8.380 nan 0.000 0.486 63 D N 1.312 121.688 120.400 -0.041 0.000 2.325 63 D HA 0.115 4.755 4.640 0.000 0.000 0.251 63 D C -1.624 174.693 176.300 0.028 0.000 1.196 63 D CA -1.765 52.243 54.000 0.014 0.000 0.866 63 D CB 1.947 42.789 40.800 0.071 0.000 1.101 63 D HN 0.010 nan 8.370 nan 0.000 0.476 64 P HA -0.061 nan 4.420 nan 0.000 0.218 64 P C 0.586 177.906 177.300 0.033 0.000 1.149 64 P CA 0.743 63.857 63.100 0.022 0.000 0.817 64 P CB 0.401 32.111 31.700 0.017 0.000 0.785 65 D N -1.045 119.388 120.400 0.055 0.000 2.317 65 D HA -0.012 4.628 4.640 0.000 0.000 0.211 65 D C 0.419 176.767 176.300 0.080 0.000 0.966 65 D CA 0.539 54.577 54.000 0.064 0.000 0.876 65 D CB 0.068 40.916 40.800 0.081 0.000 0.927 65 D HN 0.048 nan 8.370 nan 0.000 0.519 66 V N 2.482 122.450 119.914 0.090 0.000 2.521 66 V HA -0.004 4.116 4.120 0.000 0.000 0.286 66 V C 1.296 177.430 176.094 0.066 0.000 1.034 66 V CA 0.324 62.682 62.300 0.096 0.000 1.045 66 V CB 1.448 33.328 31.823 0.096 0.000 0.974 66 V HN -0.029 nan 8.190 nan 0.000 0.480 67 K N 3.638 124.089 120.400 0.086 0.000 2.399 67 K HA 0.329 4.649 4.320 0.000 0.000 0.196 67 K C -0.233 176.425 176.600 0.096 0.000 1.103 67 K CA 0.054 56.383 56.287 0.069 0.000 0.986 67 K CB 0.647 33.173 32.500 0.044 0.000 0.952 67 K HN 0.462 nan 8.250 nan 0.000 0.541 68 L N 0.852 122.157 121.223 0.137 0.000 2.410 68 L HA 0.430 4.770 4.340 0.000 0.000 0.270 68 L C -1.477 175.387 176.870 -0.010 0.000 0.983 68 L CA -0.858 54.048 54.840 0.110 0.000 0.822 68 L CB 2.265 44.480 42.059 0.260 0.000 1.285 68 L HN -0.253 nan 8.230 nan 0.000 0.409 69 V N 5.500 125.370 119.914 -0.074 0.000 2.448 69 V HA 0.559 4.679 4.120 0.000 0.000 0.295 69 V C -0.548 175.408 176.094 -0.230 0.000 1.025 69 V CA -0.681 61.524 62.300 -0.159 0.000 0.859 69 V CB 1.941 33.691 31.823 -0.121 0.000 0.988 69 V HN 0.527 nan 8.190 nan 0.000 0.431 70 V N 5.720 125.396 119.914 -0.397 0.000 2.370 70 V HA 0.378 4.498 4.120 0.000 0.000 0.283 70 V C -0.028 175.898 176.094 -0.281 0.000 1.023 70 V CA -0.650 61.397 62.300 -0.421 0.000 0.857 70 V CB 1.704 33.041 31.823 -0.809 0.000 0.985 70 V HN 0.596 nan 8.190 nan 0.000 0.443 71 V N 4.467 124.244 119.914 -0.229 0.000 2.368 71 V HA 0.155 4.275 4.120 0.000 0.000 0.266 71 V C 0.493 176.470 176.094 -0.195 0.000 1.045 71 V CA -0.139 62.035 62.300 -0.210 0.000 0.899 71 V CB 0.808 32.485 31.823 -0.243 0.000 1.006 71 V HN 1.103 nan 8.190 nan 0.000 0.470 72 C N 2.867 122.140 119.300 -0.045 0.000 3.115 72 C HA 0.225 4.685 4.460 0.000 0.000 0.277 72 C C 1.568 176.669 174.990 0.186 0.000 1.460 72 C CA -0.193 58.863 59.018 0.063 0.000 1.789 72 C CB -1.044 26.729 27.740 0.054 0.000 2.674 72 C HN 0.923 nan 8.230 nan 0.000 0.582 73 T N -2.002 112.696 114.554 0.241 0.000 2.793 73 T HA 0.173 4.523 4.350 0.000 0.000 0.299 73 T C 0.240 175.146 174.700 0.343 0.000 1.038 73 T CA -0.056 62.219 62.100 0.292 0.000 0.948 73 T CB 0.178 69.235 68.868 0.314 0.000 1.231 73 T HN 0.461 nan 8.240 nan 0.000 0.538 74 H N 0.042 119.211 119.070 0.166 0.000 2.972 74 H HA 0.175 4.731 4.556 0.000 0.000 0.343 74 H C 1.591 176.804 175.328 -0.191 0.000 1.054 74 H CA 0.403 56.467 56.048 0.027 0.000 1.412 74 H CB 0.660 30.436 29.762 0.023 0.000 1.385 74 H HN 0.809 nan 8.280 nan 0.000 0.600 75 A N 4.586 127.091 122.820 -0.526 0.000 1.927 75 A HA -0.237 4.083 4.320 0.000 0.000 0.220 75 A C 1.995 179.453 177.584 -0.210 0.000 1.185 75 A CA 1.920 53.573 52.037 -0.639 0.000 0.639 75 A CB -0.282 18.472 19.000 -0.410 0.000 0.820 75 A HN 0.833 nan 8.150 nan 0.000 0.451 76 D N -0.202 120.363 120.400 0.275 0.000 2.309 76 D HA -0.093 4.547 4.640 0.000 0.000 0.212 76 D C 1.936 178.256 176.300 0.034 0.000 0.968 76 D CA 1.559 55.607 54.000 0.081 0.000 0.882 76 D CB -0.164 40.604 40.800 -0.054 0.000 0.918 76 D HN 0.644 nan 8.370 nan 0.000 0.503 77 S N -1.699 114.055 115.700 0.091 0.000 2.539 77 S HA 0.068 4.539 4.470 0.000 0.000 0.221 77 S C 1.364 176.094 174.600 0.217 0.000 0.987 77 S CA -0.373 57.864 58.200 0.062 0.000 0.929 77 S CB -0.268 62.997 63.200 0.107 0.000 0.832 77 S HN 0.353 nan 8.310 nan 0.000 0.492 78 H N 0.232 119.378 119.070 0.127 0.000 2.293 78 H HA -0.060 4.496 4.556 0.000 0.000 0.300 78 H C 1.827 177.169 175.328 0.023 0.000 1.082 78 H CA 1.658 57.763 56.048 0.095 0.000 1.308 78 H CB -0.208 29.586 29.762 0.053 0.000 1.375 78 H HN 0.491 nan 8.280 nan 0.000 0.495 79 F N 2.120 122.067 119.950 -0.005 0.000 2.069 79 F HA -0.217 4.310 4.527 0.000 0.000 0.298 79 F C 2.429 178.157 175.800 -0.120 0.000 1.113 79 F CA 1.700 59.627 58.000 -0.121 0.000 1.214 79 F CB -0.287 38.640 39.000 -0.120 0.000 0.978 79 F HN -0.002 nan 8.300 nan 0.000 0.474 80 E N -0.343 119.727 120.200 -0.217 0.000 2.038 80 E HA -0.239 4.111 4.350 0.000 0.000 0.195 80 E C 2.196 178.584 176.600 -0.353 0.000 1.000 80 E CA 2.002 58.172 56.400 -0.383 0.000 0.803 80 E CB -0.810 28.682 29.700 -0.347 0.000 0.750 80 E HN 0.529 nan 8.360 nan 0.000 0.448 81 Y N 0.027 120.225 120.300 -0.169 0.000 2.181 81 Y HA -0.071 4.479 4.550 0.000 0.000 0.288 81 Y C 2.255 178.023 175.900 -0.220 0.000 1.146 81 Y CA 1.074 59.067 58.100 -0.179 0.000 1.164 81 Y CB -1.036 37.352 38.460 -0.119 0.000 0.982 81 Y HN 0.129 nan 8.280 nan 0.000 0.515 82 A N 0.033 122.801 122.820 -0.088 0.000 1.883 82 A HA -0.252 4.068 4.320 0.000 0.000 0.217 82 A C 2.304 179.743 177.584 -0.242 0.000 1.186 82 A CA 2.002 53.931 52.037 -0.179 0.000 0.624 82 A CB -0.701 18.146 19.000 -0.255 0.000 0.822 82 A HN 0.409 nan 8.150 nan 0.000 0.444 83 K N -0.524 119.635 120.400 -0.402 0.000 2.032 83 K HA -0.176 4.144 4.320 0.000 0.000 0.209 83 K C 2.331 178.783 176.600 -0.246 0.000 1.048 83 K CA 1.602 57.640 56.287 -0.414 0.000 0.927 83 K CB -0.168 31.921 32.500 -0.685 0.000 0.712 83 K HN 0.461 nan 8.250 nan 0.000 0.441 84 R N -0.196 120.177 120.500 -0.211 0.000 2.081 84 R HA -0.095 4.245 4.340 0.000 0.000 0.235 84 R C 2.382 178.618 176.300 -0.107 0.000 1.131 84 R CA 1.213 57.230 56.100 -0.140 0.000 0.960 84 R CB -0.323 29.909 30.300 -0.114 0.000 0.856 84 R HN 0.224 nan 8.270 nan 0.000 0.436 85 A N 1.270 124.030 122.820 -0.100 0.000 1.877 85 A HA -0.130 4.190 4.320 0.000 0.000 0.216 85 A C 2.178 179.719 177.584 -0.071 0.000 1.186 85 A CA 1.164 53.150 52.037 -0.084 0.000 0.620 85 A CB -0.530 18.418 19.000 -0.086 0.000 0.822 85 A HN 0.167 nan 8.150 nan 0.000 0.443 86 L N -0.661 120.513 121.223 -0.081 0.000 2.017 86 L HA -0.203 4.137 4.340 0.000 0.000 0.208 86 L C 2.573 179.411 176.870 -0.053 0.000 1.073 86 L CA 1.663 56.469 54.840 -0.057 0.000 0.745 86 L CB -0.675 41.346 42.059 -0.063 0.000 0.894 86 L HN 0.473 nan 8.230 nan 0.000 0.432 87 E N 0.154 120.311 120.200 -0.073 0.000 2.209 87 E HA -0.213 4.137 4.350 0.000 0.000 0.196 87 E C 1.968 178.539 176.600 -0.049 0.000 0.993 87 E CA 1.086 57.449 56.400 -0.062 0.000 0.819 87 E CB -0.143 29.509 29.700 -0.078 0.000 0.745 87 E HN 0.507 nan 8.360 nan 0.000 0.477 88 A N 0.179 122.967 122.820 -0.053 0.000 2.251 88 A HA 0.289 4.609 4.320 0.000 0.000 0.209 88 A C 1.640 179.205 177.584 -0.032 0.000 1.187 88 A CA 0.717 52.728 52.037 -0.045 0.000 0.823 88 A CB -0.040 18.928 19.000 -0.054 0.000 0.846 88 A HN 0.311 nan 8.150 nan 0.000 0.486 89 G N -0.689 108.095 108.800 -0.027 0.000 2.131 89 G HA2 -0.175 3.785 3.960 0.000 0.000 0.223 89 G HA3 -0.175 3.785 3.960 0.000 0.000 0.223 89 G C -0.131 174.763 174.900 -0.009 0.000 0.990 89 G CA 0.207 45.298 45.100 -0.015 0.000 0.671 89 G HN 0.368 nan 8.290 nan 0.000 0.521 90 K N 0.627 121.018 120.400 -0.015 0.000 2.156 90 K HA 0.443 4.763 4.320 0.000 0.000 0.254 90 K C 0.321 176.924 176.600 0.005 0.000 0.950 90 K CA -1.000 55.284 56.287 -0.005 0.000 0.849 90 K CB 0.811 33.300 32.500 -0.018 0.000 1.100 90 K HN 0.172 nan 8.250 nan 0.000 0.434 91 N N 0.555 119.271 118.700 0.027 0.000 2.444 91 N HA 0.213 4.953 4.740 0.000 0.000 0.255 91 N C -0.595 174.933 175.510 0.030 0.000 1.255 91 N CA -0.108 52.970 53.050 0.047 0.000 0.933 91 N CB 0.964 39.497 38.487 0.078 0.000 1.143 91 N HN 0.112 nan 8.380 nan 0.000 0.453 92 V N 2.002 121.941 119.914 0.042 0.000 2.686 92 V HA 0.329 4.449 4.120 0.000 0.000 0.306 92 V C -0.647 175.478 176.094 0.052 0.000 1.065 92 V CA -0.832 61.475 62.300 0.011 0.000 0.894 92 V CB 2.009 33.820 31.823 -0.021 0.000 1.004 92 V HN 0.409 nan 8.190 nan 0.000 0.424 93 L N 6.158 127.379 121.223 -0.002 0.000 2.325 93 L HA 0.814 5.154 4.340 0.000 0.000 0.281 93 L C -0.700 176.168 176.870 -0.004 0.000 1.004 93 L CA -0.053 54.809 54.840 0.037 0.000 0.823 93 L CB 1.737 43.766 42.059 -0.050 0.000 1.236 93 L HN 0.479 nan 8.230 nan 0.000 0.415 94 V N 4.373 124.343 119.914 0.093 0.000 2.495 94 V HA 0.471 4.591 4.120 0.000 0.000 0.298 94 V C 0.114 176.255 176.094 0.078 0.000 1.031 94 V CA -0.873 61.413 62.300 -0.023 0.000 0.871 94 V CB 1.619 33.401 31.823 -0.069 0.000 0.988 94 V HN 0.722 nan 8.190 nan 0.000 0.432 95 E N 1.867 122.041 120.200 -0.044 0.000 2.374 95 E HA 0.258 4.608 4.350 0.000 0.000 0.260 95 E C -0.574 176.173 176.600 0.244 0.000 1.101 95 E CA -0.802 55.702 56.400 0.173 0.000 0.907 95 E CB 0.709 30.521 29.700 0.186 0.000 1.014 95 E HN 0.415 nan 8.360 nan 0.000 0.427 96 K N 2.522 123.090 120.400 0.281 0.000 2.489 96 K HA 0.082 4.402 4.320 0.000 0.000 0.278 96 K C -2.354 174.416 176.600 0.284 0.000 1.000 96 K CA -0.866 55.551 56.287 0.217 0.000 1.012 96 K CB -0.310 32.215 32.500 0.041 0.000 0.903 96 K HN 0.187 nan 8.250 nan 0.000 0.485 97 P HA 0.125 nan 4.420 nan 0.000 0.282 97 P C 0.142 177.658 177.300 0.361 0.000 1.249 97 P CA -0.611 62.623 63.100 0.224 0.000 0.806 97 P CB 0.518 32.305 31.700 0.144 0.000 0.984 98 F N 1.834 121.855 119.950 0.119 0.000 2.065 98 F HA -0.137 4.389 4.527 -0.000 0.000 0.298 98 F C 0.857 176.729 175.800 0.120 0.000 1.112 98 F CA 2.295 60.346 58.000 0.085 0.000 1.212 98 F CB -0.296 38.716 39.000 0.020 0.000 0.975 98 F HN 0.415 nan 8.300 nan 0.000 0.476 99 T N -4.750 109.865 114.554 0.101 0.000 2.816 99 T HA 0.409 4.759 4.350 0.000 0.000 0.299 99 T C -2.245 172.476 174.700 0.036 0.000 1.230 99 T CA -1.230 60.862 62.100 -0.013 0.000 1.007 99 T CB 1.509 70.306 68.868 -0.118 0.000 1.289 99 T HN -0.265 nan 8.240 nan 0.000 0.508 100 P HA 0.152 nan 4.420 nan 0.000 0.221 100 P C 0.627 177.916 177.300 -0.018 0.000 1.155 100 P CA 0.819 63.898 63.100 -0.034 0.000 0.812 100 P CB 0.098 31.746 31.700 -0.088 0.000 0.801 101 T N -4.490 110.023 114.554 -0.069 0.000 2.901 101 T HA 0.342 4.692 4.350 0.000 0.000 0.293 101 T C 0.579 175.270 174.700 -0.015 0.000 1.084 101 T CA -0.803 61.273 62.100 -0.040 0.000 1.008 101 T CB 1.038 69.851 68.868 -0.092 0.000 1.170 101 T HN -0.195 nan 8.240 nan 0.000 0.509 102 L N 1.739 122.972 121.223 0.016 0.000 2.046 102 L HA 0.212 4.552 4.340 0.000 0.000 0.208 102 L C 2.764 179.656 176.870 0.036 0.000 1.077 102 L CA 2.533 57.401 54.840 0.047 0.000 0.747 102 L CB -1.320 40.764 42.059 0.043 0.000 0.896 102 L HN 0.945 nan 8.230 nan 0.000 0.432 103 A N -1.096 121.717 122.820 -0.011 0.000 1.902 103 A HA -0.257 4.063 4.320 0.000 0.000 0.217 103 A C 2.194 179.737 177.584 -0.067 0.000 1.181 103 A CA 1.836 53.859 52.037 -0.024 0.000 0.623 103 A CB -0.600 18.372 19.000 -0.047 0.000 0.818 103 A HN 0.659 nan 8.150 nan 0.000 0.443 104 Q N -0.698 118.985 119.800 -0.195 0.000 2.167 104 Q HA -0.057 4.283 4.340 0.000 0.000 0.202 104 Q C 2.374 178.282 176.000 -0.153 0.000 0.970 104 Q CA 1.094 56.650 55.803 -0.412 0.000 0.855 104 Q CB -0.369 27.840 28.738 -0.882 0.000 0.911 104 Q HN 0.701 nan 8.270 nan 0.000 0.438 105 A N 1.678 124.489 122.820 -0.015 0.000 1.877 105 A HA -0.219 4.101 4.320 0.000 0.000 0.216 105 A C 1.915 179.612 177.584 0.188 0.000 1.186 105 A CA 1.485 53.609 52.037 0.145 0.000 0.620 105 A CB -0.276 18.909 19.000 0.308 0.000 0.822 105 A HN 0.173 nan 8.150 nan 0.000 0.443 106 K N -0.612 119.927 120.400 0.232 0.000 2.097 106 K HA -0.173 4.147 4.320 0.000 0.000 0.206 106 K C 2.113 178.842 176.600 0.214 0.000 1.049 106 K CA 1.463 57.922 56.287 0.286 0.000 0.933 106 K CB -0.137 32.468 32.500 0.174 0.000 0.717 106 K HN 0.692 nan 8.250 nan 0.000 0.442 107 E N 0.759 121.042 120.200 0.138 0.000 2.051 107 E HA -0.212 4.138 4.350 0.000 0.000 0.192 107 E C 1.940 178.637 176.600 0.161 0.000 0.991 107 E CA 0.856 57.346 56.400 0.149 0.000 0.799 107 E CB 0.085 29.888 29.700 0.171 0.000 0.748 107 E HN 0.052 nan 8.360 nan 0.000 0.449 108 L N 0.033 121.341 121.223 0.142 0.000 2.046 108 L HA -0.135 4.205 4.340 0.000 0.000 0.208 108 L C 2.015 178.898 176.870 0.021 0.000 1.077 108 L CA 1.550 56.401 54.840 0.017 0.000 0.747 108 L CB -0.615 41.351 42.059 -0.156 0.000 0.896 108 L HN 0.197 nan 8.230 nan 0.000 0.432 109 F N -0.767 119.299 119.950 0.194 0.000 2.186 109 F HA -0.111 4.416 4.527 -0.000 0.000 0.299 109 F C 2.412 178.268 175.800 0.093 0.000 1.090 109 F CA 0.902 58.989 58.000 0.146 0.000 1.307 109 F CB -1.258 37.816 39.000 0.123 0.000 1.019 109 F HN 0.109 nan 8.300 nan 0.000 0.489 110 A N -0.088 122.885 122.820 0.255 0.000 1.873 110 A HA -0.140 4.180 4.320 0.000 0.000 0.215 110 A C 2.151 179.804 177.584 0.114 0.000 1.186 110 A CA 1.475 53.606 52.037 0.157 0.000 0.616 110 A CB -1.147 17.927 19.000 0.123 0.000 0.823 110 A HN 0.317 nan 8.150 nan 0.000 0.442 111 L N -0.073 121.207 121.223 0.096 0.000 2.012 111 L HA -0.108 4.232 4.340 0.000 0.000 0.210 111 L C 2.665 179.570 176.870 0.059 0.000 1.073 111 L CA 2.350 57.223 54.840 0.055 0.000 0.748 111 L CB -0.771 41.300 42.059 0.020 0.000 0.891 111 L HN 0.348 nan 8.230 nan 0.000 0.431 112 A N -0.701 122.171 122.820 0.086 0.000 1.902 112 A HA -0.242 4.079 4.320 0.000 0.000 0.217 112 A C 2.322 179.964 177.584 0.097 0.000 1.181 112 A CA 2.038 54.132 52.037 0.096 0.000 0.623 112 A CB -0.519 18.570 19.000 0.150 0.000 0.818 112 A HN 0.541 nan 8.150 nan 0.000 0.443 113 K N 0.337 120.806 120.400 0.115 0.000 2.026 113 K HA -0.117 4.203 4.320 0.000 0.000 0.208 113 K C 2.271 178.907 176.600 0.059 0.000 1.048 113 K CA 1.622 57.961 56.287 0.087 0.000 0.929 113 K CB -0.263 32.291 32.500 0.090 0.000 0.713 113 K HN 0.642 nan 8.250 nan 0.000 0.439 114 S N 1.051 116.784 115.700 0.054 0.000 2.507 114 S HA -0.075 4.395 4.470 0.000 0.000 0.235 114 S C 1.328 175.945 174.600 0.028 0.000 0.988 114 S CA 0.922 59.144 58.200 0.037 0.000 0.944 114 S CB -0.085 63.135 63.200 0.034 0.000 0.762 114 S HN 0.231 nan 8.310 nan 0.000 0.526 115 K N 0.272 120.691 120.400 0.032 0.000 2.374 115 K HA 0.335 4.655 4.320 0.000 0.000 0.202 115 K C 1.016 177.631 176.600 0.025 0.000 1.040 115 K CA 0.255 56.555 56.287 0.022 0.000 1.085 115 K CB 0.448 32.958 32.500 0.016 0.000 0.873 115 K HN 0.410 nan 8.250 nan 0.000 0.539 116 G N 2.180 111.000 108.800 0.033 0.000 2.179 116 G HA2 -0.274 3.686 3.960 0.000 0.000 0.257 116 G HA3 -0.274 3.686 3.960 0.000 0.000 0.257 116 G C 0.014 174.937 174.900 0.038 0.000 1.010 116 G CA 0.345 45.464 45.100 0.032 0.000 0.736 116 G HN 0.159 nan 8.290 nan 0.000 0.513 117 L N -0.607 120.645 121.223 0.049 0.000 2.331 117 L HA 0.715 5.055 4.340 0.000 0.000 0.268 117 L C 0.483 177.406 176.870 0.088 0.000 1.015 117 L CA -0.942 53.932 54.840 0.057 0.000 0.807 117 L CB 1.836 43.922 42.059 0.045 0.000 1.293 117 L HN 0.056 nan 8.230 nan 0.000 0.451 118 T N 1.163 115.775 114.554 0.097 0.000 2.758 118 T HA 0.433 4.783 4.350 0.000 0.000 0.285 118 T C -0.768 174.024 174.700 0.154 0.000 0.981 118 T CA -0.297 61.883 62.100 0.135 0.000 0.965 118 T CB 1.713 70.659 68.868 0.131 0.000 0.927 118 T HN 0.264 nan 8.240 nan 0.000 0.448 119 V N 3.787 123.831 119.914 0.216 0.000 2.540 119 V HA 0.887 5.007 4.120 0.000 0.000 0.302 119 V C -0.445 175.851 176.094 0.337 0.000 1.035 119 V CA -0.009 62.431 62.300 0.233 0.000 0.873 119 V CB 1.944 33.871 31.823 0.174 0.000 0.992 119 V HN 0.988 nan 8.190 nan 0.000 0.428 120 T N 7.574 122.337 114.554 0.348 0.000 2.840 120 T HA 0.593 4.943 4.350 0.000 0.000 0.317 120 T C -3.219 171.648 174.700 0.278 0.000 1.401 120 T CA -1.038 61.203 62.100 0.234 0.000 1.028 120 T CB 2.426 71.406 68.868 0.186 0.000 1.317 120 T HN 0.605 nan 8.240 nan 0.000 0.495 121 P HA 0.277 nan 4.420 nan 0.000 0.281 121 P C -1.508 175.958 177.300 0.278 0.000 1.264 121 P CA -0.505 62.721 63.100 0.210 0.000 0.824 121 P CB 0.583 32.285 31.700 0.004 0.000 1.092 122 Y N 1.661 122.070 120.300 0.182 0.000 2.650 122 Y HA 0.152 4.702 4.550 -0.000 0.000 0.343 122 Y C 0.290 176.305 175.900 0.191 0.000 1.078 122 Y CA 0.031 58.260 58.100 0.215 0.000 1.356 122 Y CB 0.029 38.625 38.460 0.226 0.000 1.204 122 Y HN 0.160 nan 8.280 nan 0.000 0.508 123 Q N 5.284 125.105 119.800 0.036 0.000 2.923 123 Q HA 0.068 4.408 4.340 0.000 0.000 0.363 123 Q C 0.931 176.820 176.000 -0.185 0.000 1.159 123 Q CA -0.202 55.563 55.803 -0.063 0.000 1.073 123 Q CB -0.017 28.660 28.738 -0.102 0.000 1.364 123 Q HN 0.846 nan 8.270 nan 0.000 0.466 124 N N 0.345 118.699 118.700 -0.577 0.000 2.205 124 N HA -0.200 4.540 4.740 0.000 0.000 0.186 124 N C 1.036 176.415 175.510 -0.218 0.000 1.015 124 N CA 0.868 53.583 53.050 -0.559 0.000 0.862 124 N CB -0.026 37.729 38.487 -1.220 0.000 0.986 124 N HN 0.234 nan 8.380 nan 0.000 0.429 125 R N 0.426 120.756 120.500 -0.283 0.000 2.377 125 R HA 0.113 4.453 4.340 0.000 0.000 0.207 125 R C 1.523 177.751 176.300 -0.120 0.000 1.075 125 R CA 0.202 56.253 56.100 -0.081 0.000 1.035 125 R CB -0.138 30.072 30.300 -0.150 0.000 0.857 125 R HN 0.387 nan 8.270 nan 0.000 0.475 126 R N -0.401 119.925 120.500 -0.290 0.000 2.316 126 R HA -0.032 4.308 4.340 0.000 0.000 0.202 126 R C 0.297 176.319 176.300 -0.464 0.000 1.029 126 R CA 0.702 56.533 56.100 -0.449 0.000 1.018 126 R CB 0.195 30.134 30.300 -0.603 0.000 0.888 126 R HN 0.124 nan 8.270 nan 0.000 0.471 127 F N -0.014 120.079 119.950 0.237 0.000 2.698 127 F HA 0.225 4.752 4.527 0.000 0.000 0.304 127 F C 0.050 175.979 175.800 0.215 0.000 1.108 127 F CA -1.171 56.962 58.000 0.223 0.000 1.263 127 F CB 0.235 39.338 39.000 0.172 0.000 1.013 127 F HN -0.265 nan 8.300 nan 0.000 0.532 128 D N 0.362 120.986 120.400 0.374 0.000 2.424 128 D HA 0.024 4.664 4.640 0.000 0.000 0.244 128 D C 1.551 177.996 176.300 0.240 0.000 1.134 128 D CA 0.334 54.520 54.000 0.309 0.000 0.881 128 D CB 1.470 42.484 40.800 0.357 0.000 1.191 128 D HN 0.181 nan 8.370 nan 0.000 0.445 129 S N 1.119 116.909 115.700 0.150 0.000 2.370 129 S HA -0.237 4.233 4.470 0.000 0.000 0.226 129 S C 2.272 176.949 174.600 0.128 0.000 1.033 129 S CA 1.319 59.585 58.200 0.109 0.000 1.011 129 S CB -0.852 62.388 63.200 0.067 0.000 0.852 129 S HN 0.753 nan 8.310 nan 0.000 0.457 130 C N 0.656 120.080 119.300 0.208 0.000 2.413 130 C HA 0.036 4.496 4.460 0.000 0.000 0.277 130 C C 2.346 177.445 174.990 0.181 0.000 1.228 130 C CA 0.611 59.806 59.018 0.296 0.000 1.731 130 C CB -2.063 25.948 27.740 0.451 0.000 2.042 130 C HN 0.507 nan 8.230 nan 0.000 0.468 131 F N 2.187 122.155 119.950 0.031 0.000 2.171 131 F HA 0.046 4.572 4.527 -0.000 0.000 0.300 131 F C 2.168 177.778 175.800 -0.316 0.000 1.090 131 F CA 1.276 59.048 58.000 -0.380 0.000 1.293 131 F CB -0.522 38.412 39.000 -0.109 0.000 1.013 131 F HN 0.147 nan 8.300 nan 0.000 0.486 132 L N -0.469 120.597 121.223 -0.262 0.000 2.131 132 L HA -0.216 4.124 4.340 0.000 0.000 0.210 132 L C 2.277 178.927 176.870 -0.368 0.000 1.092 132 L CA 1.736 56.367 54.840 -0.348 0.000 0.759 132 L CB -1.112 40.904 42.059 -0.073 0.000 0.903 132 L HN 0.141 nan 8.230 nan 0.000 0.435 133 T N -0.302 114.106 114.554 -0.244 0.000 2.857 133 T HA -0.087 4.263 4.350 0.000 0.000 0.266 133 T C 2.028 176.414 174.700 -0.525 0.000 1.048 133 T CA 1.125 63.096 62.100 -0.216 0.000 1.139 133 T CB -0.139 68.759 68.868 0.049 0.000 0.874 133 T HN 0.427 nan 8.240 nan 0.000 0.455 134 A N 1.824 124.281 122.820 -0.607 0.000 1.873 134 A HA -0.079 4.241 4.320 0.000 0.000 0.215 134 A C 2.227 179.327 177.584 -0.807 0.000 1.186 134 A CA 1.849 53.368 52.037 -0.863 0.000 0.616 134 A CB -0.550 18.009 19.000 -0.735 0.000 0.823 134 A HN 0.463 nan 8.150 nan 0.000 0.442 135 K N -0.258 119.635 120.400 -0.844 0.000 2.063 135 K HA -0.254 4.067 4.320 0.000 0.000 0.208 135 K C 2.122 178.408 176.600 -0.523 0.000 1.048 135 K CA 1.969 57.812 56.287 -0.740 0.000 0.928 135 K CB -0.127 31.813 32.500 -0.932 0.000 0.713 135 K HN 0.281 nan 8.250 nan 0.000 0.442 136 K N 0.730 120.839 120.400 -0.486 0.000 2.002 136 K HA -0.082 4.238 4.320 0.000 0.000 0.209 136 K C 1.819 178.187 176.600 -0.387 0.000 1.048 136 K CA 1.752 57.824 56.287 -0.358 0.000 0.930 136 K CB -0.663 31.665 32.500 -0.287 0.000 0.714 136 K HN 0.232 nan 8.250 nan 0.000 0.438 137 A N 0.832 123.317 122.820 -0.558 0.000 1.892 137 A HA -0.176 4.144 4.320 0.000 0.000 0.218 137 A C 2.335 179.679 177.584 -0.400 0.000 1.188 137 A CA 2.061 53.756 52.037 -0.569 0.000 0.631 137 A CB -0.828 17.496 19.000 -1.127 0.000 0.822 137 A HN 0.397 nan 8.150 nan 0.000 0.447 138 I N -0.602 119.728 120.570 -0.400 0.000 2.179 138 I HA -0.240 3.930 4.170 0.000 0.000 0.242 138 I C 2.352 178.347 176.117 -0.203 0.000 1.088 138 I CA 1.662 62.812 61.300 -0.251 0.000 1.357 138 I CB -0.472 37.386 38.000 -0.237 0.000 1.051 138 I HN 0.435 nan 8.210 nan 0.000 0.409 139 E N 0.515 120.573 120.200 -0.235 0.000 2.347 139 E HA -0.133 4.217 4.350 0.000 0.000 0.196 139 E C 2.211 178.716 176.600 -0.158 0.000 1.008 139 E CA 1.158 57.449 56.400 -0.182 0.000 0.852 139 E CB -0.027 29.558 29.700 -0.191 0.000 0.783 139 E HN 0.535 nan 8.360 nan 0.000 0.505 140 S N 0.108 115.696 115.700 -0.186 0.000 2.368 140 S HA -0.101 4.369 4.470 0.000 0.000 0.225 140 S C 1.893 176.404 174.600 -0.150 0.000 1.030 140 S CA 1.110 59.208 58.200 -0.170 0.000 0.999 140 S CB -0.364 62.709 63.200 -0.211 0.000 0.844 140 S HN 0.390 nan 8.310 nan 0.000 0.459 141 G N 0.864 109.572 108.800 -0.153 0.000 2.157 141 G HA2 -0.236 3.724 3.960 0.000 0.000 0.239 141 G HA3 -0.236 3.724 3.960 0.000 0.000 0.239 141 G C 0.663 175.477 174.900 -0.143 0.000 0.982 141 G CA 0.377 45.408 45.100 -0.116 0.000 0.650 141 G HN 0.568 nan 8.290 nan 0.000 0.527 142 K N -0.645 119.601 120.400 -0.256 0.000 2.366 142 K HA 0.260 4.580 4.320 0.000 0.000 0.198 142 K C 1.714 178.156 176.600 -0.264 0.000 1.044 142 K CA 0.696 56.719 56.287 -0.438 0.000 0.973 142 K CB 0.023 31.919 32.500 -1.007 0.000 0.767 142 K HN 0.338 nan 8.250 nan 0.000 0.475 143 L N -0.228 120.912 121.223 -0.138 0.000 2.607 143 L HA 0.206 4.546 4.340 0.000 0.000 0.228 143 L C 1.013 177.895 176.870 0.020 0.000 1.123 143 L CA 0.428 55.260 54.840 -0.014 0.000 0.890 143 L CB -0.429 41.630 42.059 -0.001 0.000 1.103 143 L HN 0.270 nan 8.230 nan 0.000 0.468 144 G N 0.164 108.962 108.800 -0.003 0.000 2.601 144 G HA2 -0.336 3.624 3.960 0.000 0.000 0.252 144 G HA3 -0.336 3.624 3.960 0.000 0.000 0.252 144 G C 0.055 174.962 174.900 0.011 0.000 1.294 144 G CA -0.098 45.010 45.100 0.014 0.000 0.912 144 G HN 0.299 nan 8.290 nan 0.000 0.574 145 E N 0.195 120.406 120.200 0.017 0.000 2.493 145 E HA 0.187 4.537 4.350 0.000 0.000 0.255 145 E C 0.740 177.350 176.600 0.017 0.000 0.999 145 E CA -0.547 55.861 56.400 0.014 0.000 0.934 145 E CB 0.046 29.754 29.700 0.013 0.000 0.940 145 E HN 0.346 nan 8.360 nan 0.000 0.473 146 I N 6.295 126.871 120.570 0.009 0.000 2.533 146 I HA -0.078 4.092 4.170 0.000 0.000 0.284 146 I C 1.280 177.381 176.117 -0.027 0.000 1.109 146 I CA 0.245 61.549 61.300 0.006 0.000 1.412 146 I CB 0.769 38.777 38.000 0.014 0.000 1.396 146 I HN 0.545 nan 8.210 nan 0.000 0.543 147 V N 2.358 122.276 119.914 0.007 0.000 3.572 147 V HA 0.403 4.523 4.120 0.000 0.000 0.260 147 V C 0.435 176.523 176.094 -0.009 0.000 1.324 147 V CA 0.173 62.472 62.300 -0.002 0.000 1.068 147 V CB 0.332 32.172 31.823 0.029 0.000 0.837 147 V HN 0.787 nan 8.190 nan 0.000 0.450 148 E N -0.404 119.815 120.200 0.031 0.000 2.352 148 E HA 0.679 5.029 4.350 0.000 0.000 0.280 148 E C -2.023 174.605 176.600 0.047 0.000 0.930 148 E CA -0.455 55.967 56.400 0.035 0.000 0.765 148 E CB 2.958 32.729 29.700 0.119 0.000 1.219 148 E HN 0.091 nan 8.360 nan 0.000 0.434 149 V N 3.324 123.259 119.914 0.034 0.000 2.686 149 V HA 0.443 4.563 4.120 0.000 0.000 0.306 149 V C -1.073 175.074 176.094 0.089 0.000 1.065 149 V CA -0.713 61.649 62.300 0.103 0.000 0.894 149 V CB 2.005 33.947 31.823 0.198 0.000 1.004 149 V HN 0.677 nan 8.190 nan 0.000 0.424 150 E N 2.093 122.360 120.200 0.111 0.000 2.246 150 E HA 0.574 4.924 4.350 0.000 0.000 0.266 150 E C -1.090 175.546 176.600 0.060 0.000 0.880 150 E CA -0.469 55.954 56.400 0.038 0.000 0.762 150 E CB 2.363 32.082 29.700 0.031 0.000 1.180 150 E HN 0.524 nan 8.360 nan 0.000 0.416 151 S N 2.490 118.143 115.700 -0.078 0.000 2.519 151 S HA 0.429 4.899 4.470 0.000 0.000 0.309 151 S C -1.378 172.986 174.600 -0.393 0.000 1.100 151 S CA -0.555 57.507 58.200 -0.229 0.000 1.059 151 S CB 0.474 63.662 63.200 -0.019 0.000 1.008 151 S HN 0.484 nan 8.310 nan 0.000 0.478 152 H N 2.389 121.222 119.070 -0.396 0.000 2.495 152 H HA 0.578 5.134 4.556 0.000 0.000 0.348 152 H C -1.387 173.792 175.328 -0.249 0.000 1.113 152 H CA -0.371 55.484 56.048 -0.323 0.000 1.195 152 H CB 1.385 30.942 29.762 -0.340 0.000 1.521 152 H HN 0.543 nan 8.280 nan 0.000 0.509 153 F N 3.379 123.187 119.950 -0.237 0.000 2.959 153 F HA 0.283 4.810 4.527 -0.000 0.000 0.379 153 F C -1.362 174.209 175.800 -0.382 0.000 1.215 153 F CA -0.577 57.257 58.000 -0.276 0.000 1.190 153 F CB 0.510 39.384 39.000 -0.209 0.000 1.574 153 F HN 0.510 nan 8.300 nan 0.000 0.575 154 D N 2.767 122.983 120.400 -0.307 0.000 2.414 154 D HA 0.447 5.087 4.640 0.000 0.000 0.241 154 D C -1.053 174.987 176.300 -0.433 0.000 1.008 154 D CA -0.138 53.695 54.000 -0.278 0.000 1.001 154 D CB 2.361 43.146 40.800 -0.025 0.000 1.277 154 D HN 0.217 nan 8.370 nan 0.000 0.538 155 Y N -0.660 119.634 120.300 -0.010 0.000 2.677 155 Y HA 0.355 4.905 4.550 0.000 0.000 0.334 155 Y C -0.974 175.010 175.900 0.140 0.000 1.154 155 Y CA -1.101 57.025 58.100 0.044 0.000 1.070 155 Y CB 1.349 39.817 38.460 0.013 0.000 1.294 155 Y HN 0.277 nan 8.280 nan 0.000 0.475 156 Y N 1.797 122.249 120.300 0.254 0.000 2.787 156 Y HA 0.562 5.112 4.550 0.000 0.000 0.352 156 Y C -0.964 175.037 175.900 0.168 0.000 1.027 156 Y CA -1.002 57.203 58.100 0.174 0.000 1.219 156 Y CB 0.423 38.949 38.460 0.110 0.000 1.110 156 Y HN 0.518 nan 8.280 nan 0.000 0.614 157 R N 6.179 126.575 120.500 -0.173 0.000 2.564 157 R HA 0.248 4.588 4.340 0.000 0.000 0.282 157 R C -2.131 174.039 176.300 -0.216 0.000 1.573 157 R CA -1.617 54.394 56.100 -0.150 0.000 1.588 157 R CB 0.769 31.087 30.300 0.029 0.000 1.154 157 R HN 0.371 nan 8.270 nan 0.000 0.606 158 P HA -0.110 nan 4.420 nan 0.000 0.219 158 P C 0.375 177.604 177.300 -0.117 0.000 1.146 158 P CA 0.869 63.806 63.100 -0.272 0.000 0.808 158 P CB 0.374 31.887 31.700 -0.312 0.000 0.779 159 V N 0.918 120.775 119.914 -0.096 0.000 2.432 159 V HA 0.516 4.636 4.120 0.000 0.000 0.275 159 V C 0.464 176.526 176.094 -0.054 0.000 1.043 159 V CA -0.490 61.779 62.300 -0.053 0.000 0.925 159 V CB 0.805 32.608 31.823 -0.033 0.000 0.985 159 V HN 0.146 nan 8.190 nan 0.000 0.466 160 A N 4.441 127.234 122.820 -0.045 0.000 2.411 160 A HA 0.696 5.016 4.320 0.000 0.000 0.285 160 A C -0.369 177.196 177.584 -0.032 0.000 1.129 160 A CA -0.727 51.279 52.037 -0.051 0.000 0.736 160 A CB 0.839 19.798 19.000 -0.068 0.000 1.186 160 A HN 0.669 nan 8.150 nan 0.000 0.445 161 E N 1.233 121.417 120.200 -0.026 0.000 2.373 161 E HA 0.258 4.608 4.350 0.000 0.000 0.263 161 E C 0.071 176.662 176.600 -0.015 0.000 1.073 161 E CA -0.058 56.333 56.400 -0.016 0.000 0.894 161 E CB 0.528 30.222 29.700 -0.011 0.000 1.008 161 E HN 0.581 nan 8.360 nan 0.000 0.420 162 T N 2.617 117.166 114.554 -0.009 0.000 2.908 162 T HA 0.052 4.402 4.350 0.000 0.000 0.301 162 T C 0.475 175.170 174.700 -0.008 0.000 1.019 162 T CA 0.609 62.704 62.100 -0.008 0.000 1.152 162 T CB 0.173 69.038 68.868 -0.005 0.000 0.966 162 T HN 0.227 nan 8.240 nan 0.000 0.540 163 K N 3.981 124.375 120.400 -0.010 0.000 2.956 163 K HA 0.227 4.547 4.320 0.000 0.000 0.239 163 K C -2.824 173.769 176.600 -0.013 0.000 1.253 163 K CA -1.224 55.057 56.287 -0.010 0.000 0.963 163 K CB 1.285 33.779 32.500 -0.011 0.000 1.297 163 K HN 0.345 nan 8.250 nan 0.000 0.566 164 P HA 0.187 nan 4.420 nan 0.000 0.269 164 P C -0.100 177.184 177.300 -0.027 0.000 1.217 164 P CA -0.042 63.047 63.100 -0.018 0.000 0.783 164 P CB 0.895 32.584 31.700 -0.017 0.000 0.898 165 G N 0.013 108.789 108.800 -0.039 0.000 2.349 165 G HA2 0.394 4.354 3.960 0.000 0.000 0.294 165 G HA3 0.394 4.354 3.960 0.000 0.000 0.294 165 G C -1.956 172.888 174.900 -0.093 0.000 1.380 165 G CA -0.707 44.356 45.100 -0.061 0.000 0.811 165 G HN 0.330 nan 8.290 nan 0.000 0.519 166 L N 0.388 121.528 121.223 -0.139 0.000 2.454 166 L HA 0.400 4.740 4.340 0.000 0.000 0.256 166 L C -1.123 175.561 176.870 -0.310 0.000 1.136 166 L CA -1.694 53.019 54.840 -0.212 0.000 0.804 166 L CB 1.023 42.942 42.059 -0.233 0.000 1.181 166 L HN 0.288 nan 8.230 nan 0.000 0.469 167 P HA -0.200 nan 4.420 nan 0.000 0.217 167 P C 1.081 177.938 177.300 -0.738 0.000 1.151 167 P CA 1.321 63.944 63.100 -0.795 0.000 0.849 167 P CB 0.287 30.983 31.700 -1.673 0.000 0.787 168 Q N -0.856 118.420 119.800 -0.875 0.000 2.291 168 Q HA -0.133 4.207 4.340 0.000 0.000 0.206 168 Q C 1.323 177.066 176.000 -0.429 0.000 0.976 168 Q CA 1.188 56.382 55.803 -1.016 0.000 0.875 168 Q CB -0.828 27.460 28.738 -0.751 0.000 0.927 168 Q HN 0.368 nan 8.270 nan 0.000 0.450 169 D N -0.181 120.060 120.400 -0.264 0.000 2.339 169 D HA 0.093 4.733 4.640 0.000 0.000 0.217 169 D C 0.660 176.947 176.300 -0.021 0.000 1.050 169 D CA 0.406 54.338 54.000 -0.113 0.000 0.856 169 D CB 0.096 40.842 40.800 -0.090 0.000 0.922 169 D HN 0.244 nan 8.370 nan 0.000 0.518 170 G N -0.045 108.764 108.800 0.015 0.000 2.557 170 G HA2 0.380 4.340 3.960 0.000 0.000 0.292 170 G HA3 0.380 4.340 3.960 0.000 0.000 0.292 170 G C 1.039 176.080 174.900 0.236 0.000 1.237 170 G CA 0.089 45.278 45.100 0.149 0.000 0.978 170 G HN 0.051 nan 8.290 nan 0.000 0.498 171 A N -0.519 122.495 122.820 0.324 0.000 1.968 171 A HA 0.064 4.384 4.320 0.000 0.000 0.217 171 A C 2.003 179.806 177.584 0.364 0.000 1.169 171 A CA 1.350 53.637 52.037 0.416 0.000 0.638 171 A CB -0.502 18.856 19.000 0.596 0.000 0.812 171 A HN 0.614 nan 8.150 nan 0.000 0.446 172 F N -0.477 119.498 119.950 0.041 0.000 2.126 172 F HA -0.165 4.362 4.527 0.000 0.000 0.299 172 F C 1.982 177.610 175.800 -0.286 0.000 1.096 172 F CA 1.258 58.915 58.000 -0.572 0.000 1.255 172 F CB -0.767 38.038 39.000 -0.326 0.000 0.997 172 F HN 0.340 nan 8.300 nan 0.000 0.479 173 Y N -0.185 120.031 120.300 -0.140 0.000 2.286 173 Y HA 0.066 4.616 4.550 0.000 0.000 0.293 173 Y C 2.720 178.519 175.900 -0.168 0.000 1.124 173 Y CA 1.463 59.425 58.100 -0.231 0.000 1.178 173 Y CB -0.974 37.411 38.460 -0.126 0.000 1.010 173 Y HN 0.069 nan 8.280 nan 0.000 0.536 174 G N -0.755 108.112 108.800 0.113 0.000 2.403 174 G HA2 -0.124 3.836 3.960 0.000 0.000 0.216 174 G HA3 -0.124 3.836 3.960 0.000 0.000 0.216 174 G C 1.376 176.298 174.900 0.035 0.000 1.154 174 G CA 0.861 46.007 45.100 0.077 0.000 0.784 174 G HN 0.215 nan 8.290 nan 0.000 0.538 175 L N 0.113 121.376 121.223 0.066 0.000 2.526 175 L HA 0.245 4.585 4.340 0.000 0.000 0.210 175 L C 2.933 179.806 176.870 0.005 0.000 1.048 175 L CA 1.264 56.114 54.840 0.016 0.000 0.852 175 L CB -1.379 40.721 42.059 0.069 0.000 1.128 175 L HN 0.280 nan 8.230 nan 0.000 0.482 176 G N 0.050 108.843 108.800 -0.011 0.000 2.475 176 G HA2 -0.247 3.713 3.960 0.000 0.000 0.220 176 G HA3 -0.247 3.713 3.960 0.000 0.000 0.220 176 G C 1.742 176.507 174.900 -0.226 0.000 1.125 176 G CA 1.157 46.190 45.100 -0.111 0.000 0.755 176 G HN 0.209 nan 8.290 nan 0.000 0.565 177 V N 0.202 119.908 119.914 -0.347 0.000 2.392 177 V HA -0.217 3.903 4.120 0.000 0.000 0.249 177 V C 2.451 178.358 176.094 -0.312 0.000 1.059 177 V CA 2.745 64.816 62.300 -0.381 0.000 1.051 177 V CB -0.505 31.061 31.823 -0.430 0.000 0.658 177 V HN 0.637 nan 8.190 nan 0.000 0.455 178 H N 0.191 119.170 119.070 -0.153 0.000 2.317 178 H HA 0.045 4.601 4.556 -0.000 0.000 0.304 178 H C 1.602 176.847 175.328 -0.137 0.000 1.067 178 H CA 1.098 57.050 56.048 -0.160 0.000 1.352 178 H CB -0.433 29.220 29.762 -0.183 0.000 1.398 178 H HN 0.614 nan 8.280 nan 0.000 0.510 182 Q N 0.629 120.265 119.800 -0.274 0.000 2.020 182 Q HA -0.088 4.252 4.340 0.000 0.000 0.202 182 Q C 1.887 177.771 176.000 -0.194 0.000 0.982 182 Q CA 1.471 56.944 55.803 -0.550 0.000 0.838 182 Q CB 0.104 28.369 28.738 -0.790 0.000 0.899 182 Q HN 0.416 nan 8.270 nan 0.000 0.423 183 I N 0.763 121.325 120.570 -0.013 0.000 2.163 183 I HA -0.262 3.908 4.170 0.000 0.000 0.243 183 I C 2.314 178.469 176.117 0.063 0.000 1.085 183 I CA 1.477 62.847 61.300 0.117 0.000 1.347 183 I CB -1.025 37.119 38.000 0.240 0.000 1.044 183 I HN 0.261 nan 8.210 nan 0.000 0.408 184 I N 1.081 121.686 120.570 0.058 0.000 2.286 184 I HA -0.299 3.872 4.170 0.000 0.000 0.248 184 I C 2.703 178.787 176.117 -0.053 0.000 1.115 184 I CA 1.662 62.995 61.300 0.055 0.000 1.392 184 I CB -0.381 37.632 38.000 0.022 0.000 1.065 184 I HN 0.275 nan 8.210 nan 0.000 0.418 185 S N 0.992 116.628 115.700 -0.106 0.000 2.423 185 S HA -0.083 4.387 4.470 0.000 0.000 0.231 185 S C 1.883 176.377 174.600 -0.178 0.000 1.014 185 S CA 0.871 58.996 58.200 -0.124 0.000 0.965 185 S CB -0.577 62.557 63.200 -0.111 0.000 0.785 185 S HN 0.447 nan 8.310 nan 0.000 0.495 186 L N -1.524 119.516 121.223 -0.305 0.000 2.202 186 L HA 0.281 4.621 4.340 0.000 0.000 0.205 186 L C 1.542 177.912 176.870 -0.834 0.000 1.083 186 L CA 0.874 55.308 54.840 -0.676 0.000 0.790 186 L CB -0.212 41.170 42.059 -1.130 0.000 0.942 186 L HN 0.288 nan 8.230 nan 0.000 0.452 187 F N -0.936 118.841 119.950 -0.287 0.000 2.767 187 F HA 0.461 4.988 4.527 0.000 0.000 0.323 187 F C 1.440 177.052 175.800 -0.313 0.000 1.091 187 F CA 0.142 57.838 58.000 -0.508 0.000 1.192 187 F CB -0.059 38.206 39.000 -1.224 0.000 1.056 187 F HN 0.079 nan 8.300 nan 0.000 0.571 188 G N 1.252 110.068 108.800 0.027 0.000 2.498 188 G HA2 -0.293 3.667 3.960 0.000 0.000 0.245 188 G HA3 -0.293 3.667 3.960 0.000 0.000 0.245 188 G C -0.195 174.918 174.900 0.355 0.000 1.204 188 G CA -0.427 44.757 45.100 0.140 0.000 0.933 188 G HN 0.367 nan 8.290 nan 0.000 0.574 189 R N 2.274 122.937 120.500 0.271 0.000 2.265 189 R HA 0.495 4.835 4.340 0.000 0.000 0.314 189 R C -1.794 174.573 176.300 0.110 0.000 1.053 189 R CA -1.071 55.135 56.100 0.177 0.000 0.931 189 R CB 0.906 31.242 30.300 0.059 0.000 1.024 189 R HN 0.506 nan 8.270 nan 0.000 0.457 190 P HA 0.088 nan 4.420 nan 0.000 0.276 190 P C -0.753 176.338 177.300 -0.349 0.000 1.244 190 P CA -0.342 62.345 63.100 -0.687 0.000 0.801 190 P CB 1.121 32.350 31.700 -0.785 0.000 1.006 191 D N -0.787 119.384 120.400 -0.382 0.000 2.162 191 D HA -0.013 4.627 4.640 0.000 0.000 0.205 191 D C 0.543 176.444 176.300 -0.665 0.000 0.964 191 D CA 1.545 55.247 54.000 -0.497 0.000 0.847 191 D CB 0.059 40.492 40.800 -0.612 0.000 0.988 191 D HN 0.520 nan 8.370 nan 0.000 0.480 192 H N -1.002 118.007 119.070 -0.101 0.000 2.928 192 H HA 0.565 5.121 4.556 0.000 0.000 0.371 192 H C -0.783 174.534 175.328 -0.018 0.000 1.186 192 H CA -0.692 55.291 56.048 -0.109 0.000 1.134 192 H CB 2.344 31.933 29.762 -0.289 0.000 1.824 192 H HN -0.294 nan 8.280 nan 0.000 0.554 193 V N 0.863 120.807 119.914 0.051 0.000 2.668 193 V HA 0.521 4.641 4.120 0.000 0.000 0.304 193 V C -0.323 175.624 176.094 -0.245 0.000 1.071 193 V CA -0.835 61.396 62.300 -0.114 0.000 0.894 193 V CB 1.645 33.263 31.823 -0.342 0.000 1.008 193 V HN 0.960 nan 8.190 nan 0.000 0.425 194 A N 4.598 127.332 122.820 -0.142 0.000 2.305 194 A HA 0.897 5.217 4.320 0.000 0.000 0.322 194 A C -1.383 176.026 177.584 -0.291 0.000 1.187 194 A CA -0.329 51.641 52.037 -0.112 0.000 0.825 194 A CB 0.636 19.699 19.000 0.105 0.000 1.164 194 A HN 0.741 nan 8.150 nan 0.000 0.498 195 Y N 0.459 120.734 120.300 -0.042 0.000 2.468 195 Y HA 0.575 5.125 4.550 0.000 0.000 0.342 195 Y C -0.220 175.600 175.900 -0.133 0.000 1.021 195 Y CA -0.632 57.383 58.100 -0.142 0.000 1.079 195 Y CB 2.370 40.706 38.460 -0.207 0.000 1.226 195 Y HN 0.696 nan 8.280 nan 0.000 0.460 196 D N 2.609 123.008 120.400 -0.001 0.000 2.375 196 D HA 0.416 5.056 4.640 0.000 0.000 0.241 196 D C -1.624 174.645 176.300 -0.051 0.000 1.361 196 D CA -0.095 53.894 54.000 -0.019 0.000 0.995 196 D CB 0.538 41.332 40.800 -0.009 0.000 1.312 196 D HN 0.491 nan 8.370 nan 0.000 0.576 197 I N 3.929 124.461 120.570 -0.063 0.000 2.447 197 I HA 0.543 4.713 4.170 0.000 0.000 0.287 197 I C 0.085 176.232 176.117 0.051 0.000 1.023 197 I CA -0.637 60.644 61.300 -0.032 0.000 1.083 197 I CB 1.479 39.378 38.000 -0.168 0.000 1.245 197 I HN 0.147 nan 8.210 nan 0.000 0.434 198 R N 3.300 123.861 120.500 0.102 0.000 2.799 198 R HA 0.593 4.933 4.340 0.000 0.000 0.270 198 R C -1.064 175.309 176.300 0.123 0.000 1.010 198 R CA -1.020 55.139 56.100 0.099 0.000 0.916 198 R CB 2.279 32.624 30.300 0.076 0.000 1.228 198 R HN 0.465 nan 8.270 nan 0.000 0.469 199 S N 1.402 117.161 115.700 0.099 0.000 2.594 199 S HA 0.339 4.809 4.470 0.000 0.000 0.322 199 S C 0.441 175.082 174.600 0.068 0.000 1.085 199 S CA -0.621 57.632 58.200 0.088 0.000 1.116 199 S CB 0.411 63.656 63.200 0.074 0.000 0.979 199 S HN 0.601 nan 8.310 nan 0.000 0.465 200 L N 4.299 125.566 121.223 0.072 0.000 2.316 200 L HA 0.295 4.635 4.340 0.000 0.000 0.207 200 L C 2.465 179.361 176.870 0.043 0.000 1.070 200 L CA 0.194 55.071 54.840 0.062 0.000 0.820 200 L CB -0.153 41.953 42.059 0.079 0.000 0.992 200 L HN 0.492 nan 8.230 nan 0.000 0.466 201 R N -0.100 120.418 120.500 0.029 0.000 2.119 201 R HA 0.046 4.386 4.340 0.000 0.000 0.222 201 R C 0.571 176.871 176.300 0.001 0.000 1.088 201 R CA 0.596 56.700 56.100 0.006 0.000 0.984 201 R CB 0.070 30.356 30.300 -0.023 0.000 0.884 201 R HN 0.123 nan 8.270 nan 0.000 0.447 202 N N 0.487 119.189 118.700 0.002 0.000 2.594 202 N HA 0.048 4.788 4.740 0.000 0.000 0.280 202 N C -0.185 175.332 175.510 0.012 0.000 1.156 202 N CA -0.130 52.921 53.050 0.003 0.000 0.831 202 N CB 1.126 39.608 38.487 -0.009 0.000 1.379 202 N HN -0.190 nan 8.380 nan 0.000 0.536 203 K N 1.356 121.766 120.400 0.017 0.000 2.442 203 K HA -0.078 4.242 4.320 0.000 0.000 0.200 203 K C 1.263 177.874 176.600 0.018 0.000 1.045 203 K CA 0.873 57.173 56.287 0.022 0.000 0.937 203 K CB -0.049 32.463 32.500 0.021 0.000 0.757 203 K HN 0.581 nan 8.250 nan 0.000 0.474 204 A N 0.699 123.526 122.820 0.011 0.000 2.147 204 A HA 0.021 4.341 4.320 0.000 0.000 0.211 204 A C 0.584 178.170 177.584 0.005 0.000 1.160 204 A CA -0.009 52.032 52.037 0.007 0.000 0.781 204 A CB 0.033 19.034 19.000 0.002 0.000 0.842 204 A HN 0.178 nan 8.150 nan 0.000 0.475 205 N N 0.435 119.139 118.700 0.007 0.000 2.476 205 N HA 0.451 5.191 4.740 0.000 0.000 0.275 205 N C -2.867 172.656 175.510 0.021 0.000 1.190 205 N CA -1.810 51.243 53.050 0.004 0.000 0.977 205 N CB 0.029 38.512 38.487 -0.006 0.000 1.200 205 N HN -0.018 nan 8.380 nan 0.000 0.515 206 P HA 0.033 nan 4.420 nan 0.000 0.272 206 P C -0.573 176.786 177.300 0.097 0.000 1.240 206 P CA -0.275 62.853 63.100 0.046 0.000 0.791 206 P CB 0.306 32.015 31.700 0.015 0.000 0.978 207 D N 1.307 121.808 120.400 0.169 0.000 2.571 207 D HA -0.116 4.524 4.640 0.000 0.000 0.231 207 D C -0.179 176.259 176.300 0.229 0.000 1.133 207 D CA 0.331 54.460 54.000 0.216 0.000 0.862 207 D CB 0.533 41.517 40.800 0.307 0.000 1.179 207 D HN 0.402 nan 8.370 nan 0.000 0.474 208 D N 0.465 120.995 120.400 0.218 0.000 2.527 208 D HA 0.082 4.722 4.640 0.000 0.000 0.224 208 D C -0.485 176.054 176.300 0.399 0.000 1.217 208 D CA -0.302 53.849 54.000 0.253 0.000 0.819 208 D CB 0.366 41.179 40.800 0.021 0.000 1.061 208 D HN 0.280 nan 8.370 nan 0.000 0.515 209 T N 0.700 115.449 114.554 0.325 0.000 3.032 209 T HA 0.568 4.918 4.350 0.000 0.000 0.312 209 T C -1.055 173.799 174.700 0.256 0.000 1.078 209 T CA -0.754 61.487 62.100 0.234 0.000 1.028 209 T CB 1.386 70.345 68.868 0.152 0.000 1.091 209 T HN 0.197 nan 8.240 nan 0.000 0.457 210 F N 0.100 120.068 119.950 0.029 0.000 2.713 210 F HA 0.864 5.391 4.527 0.000 0.000 0.311 210 F C -1.314 174.413 175.800 -0.121 0.000 1.141 210 F CA -1.073 56.870 58.000 -0.095 0.000 0.939 210 F CB 1.773 40.655 39.000 -0.197 0.000 1.325 210 F HN 0.553 nan 8.300 nan 0.000 0.453 211 E N 1.575 121.800 120.200 0.041 0.000 2.307 211 E HA 0.669 5.019 4.350 0.000 0.000 0.280 211 E C -2.028 174.573 176.600 0.002 0.000 0.900 211 E CA -0.866 55.503 56.400 -0.051 0.000 0.790 211 E CB 1.890 31.523 29.700 -0.112 0.000 1.261 211 E HN 1.147 nan 8.360 nan 0.000 0.405 212 A N 4.561 127.412 122.820 0.052 0.000 2.318 212 A HA 0.499 4.819 4.320 0.000 0.000 0.317 212 A C -0.839 176.702 177.584 -0.071 0.000 1.159 212 A CA -0.622 51.389 52.037 -0.043 0.000 0.799 212 A CB 1.273 20.328 19.000 0.091 0.000 1.194 212 A HN 0.624 nan 8.150 nan 0.000 0.479 213 Q N 1.726 121.449 119.800 -0.128 0.000 2.348 213 Q HA 0.500 4.840 4.340 0.000 0.000 0.265 213 Q C -1.503 174.370 176.000 -0.212 0.000 0.998 213 Q CA -0.672 55.010 55.803 -0.203 0.000 0.831 213 Q CB 1.941 30.564 28.738 -0.192 0.000 1.251 213 Q HN 0.575 nan 8.270 nan 0.000 0.456 214 L N 3.277 124.343 121.223 -0.262 0.000 2.282 214 L HA 0.448 4.788 4.340 0.000 0.000 0.288 214 L C -0.893 175.751 176.870 -0.375 0.000 1.033 214 L CA -0.009 54.711 54.840 -0.200 0.000 0.807 214 L CB 0.407 42.429 42.059 -0.062 0.000 1.209 214 L HN 0.472 nan 8.230 nan 0.000 0.423 215 F N 3.376 123.154 119.950 -0.287 0.000 2.411 215 F HA 0.414 4.941 4.527 0.000 0.000 0.352 215 F C -0.444 175.129 175.800 -0.378 0.000 1.123 215 F CA -0.577 57.309 58.000 -0.190 0.000 1.044 215 F CB 0.724 39.719 39.000 -0.008 0.000 1.135 215 F HN 0.268 nan 8.300 nan 0.000 0.461 216 Y N 2.250 122.568 120.300 0.029 0.000 2.712 216 Y HA 0.510 5.060 4.550 0.000 0.000 0.328 216 Y C 0.909 176.804 175.900 -0.009 0.000 0.995 216 Y CA -0.499 57.586 58.100 -0.023 0.000 1.283 216 Y CB 0.979 39.364 38.460 -0.124 0.000 1.092 216 Y HN 0.903 nan 8.280 nan 0.000 0.519 217 G N 1.897 110.775 108.800 0.130 0.000 2.574 217 G HA2 -0.368 3.592 3.960 0.000 0.000 0.301 217 G HA3 -0.368 3.592 3.960 0.000 0.000 0.301 217 G C 0.774 175.749 174.900 0.125 0.000 1.166 217 G CA 0.712 45.875 45.100 0.105 0.000 0.971 217 G HN 0.502 nan 8.290 nan 0.000 0.542 218 D N 0.636 121.086 120.400 0.084 0.000 2.339 218 D HA 0.201 4.841 4.640 0.000 0.000 0.217 218 D C 0.917 177.250 176.300 0.056 0.000 1.050 218 D CA 0.201 54.248 54.000 0.078 0.000 0.856 218 D CB 0.277 41.105 40.800 0.047 0.000 0.922 218 D HN 0.249 nan 8.370 nan 0.000 0.518 219 L N 1.113 122.352 121.223 0.027 0.000 2.312 219 L HA 0.290 4.630 4.340 0.000 0.000 0.281 219 L C -0.255 176.566 176.870 -0.082 0.000 1.070 219 L CA -0.258 54.543 54.840 -0.065 0.000 0.805 219 L CB 1.056 42.991 42.059 -0.207 0.000 1.174 219 L HN -0.321 nan 8.230 nan 0.000 0.434 220 K N 4.416 124.713 120.400 -0.172 0.000 2.450 220 K HA 0.789 5.109 4.320 0.000 0.000 0.257 220 K C -1.469 174.983 176.600 -0.248 0.000 0.953 220 K CA -0.556 55.512 56.287 -0.365 0.000 0.844 220 K CB 1.354 33.583 32.500 -0.451 0.000 1.103 220 K HN 0.800 nan 8.250 nan 0.000 0.429 221 A N 5.969 128.670 122.820 -0.199 0.000 2.271 221 A HA 0.541 4.861 4.320 0.000 0.000 0.317 221 A C -0.651 176.882 177.584 -0.084 0.000 1.245 221 A CA -0.797 51.214 52.037 -0.044 0.000 0.857 221 A CB 0.217 19.304 19.000 0.145 0.000 1.175 221 A HN 0.769 nan 8.150 nan 0.000 0.512 222 I N 2.859 123.387 120.570 -0.070 0.000 2.354 222 I HA 0.422 4.592 4.170 0.000 0.000 0.292 222 I C -0.656 175.404 176.117 -0.096 0.000 0.989 222 I CA -0.762 60.472 61.300 -0.109 0.000 1.188 222 I CB 1.866 39.779 38.000 -0.145 0.000 1.342 222 I HN 0.280 nan 8.210 nan 0.000 0.457 223 V N 7.114 126.988 119.914 -0.067 0.000 2.540 223 V HA 0.556 4.676 4.120 0.000 0.000 0.302 223 V C -0.396 175.606 176.094 -0.153 0.000 1.035 223 V CA -0.559 61.714 62.300 -0.044 0.000 0.873 223 V CB 1.930 33.848 31.823 0.157 0.000 0.992 223 V HN 0.827 nan 8.190 nan 0.000 0.428 224 K N 1.932 122.082 120.400 -0.415 0.000 2.551 224 K HA 0.846 5.166 4.320 0.000 0.000 0.269 224 K C -1.135 175.019 176.600 -0.743 0.000 0.949 224 K CA -0.792 55.072 56.287 -0.706 0.000 0.849 224 K CB 2.490 34.635 32.500 -0.592 0.000 1.411 224 K HN 0.640 nan 8.250 nan 0.000 0.432 225 T N -1.973 111.989 114.554 -0.986 0.000 2.900 225 T HA 0.644 4.994 4.350 0.000 0.000 0.303 225 T C -1.180 173.331 174.700 -0.313 0.000 1.142 225 T CA -0.681 61.106 62.100 -0.523 0.000 1.007 225 T CB 1.851 70.505 68.868 -0.356 0.000 1.156 225 T HN 0.718 nan 8.240 nan 0.000 0.490 226 S N -0.075 115.558 115.700 -0.112 0.000 2.537 226 S HA 0.464 4.934 4.470 0.000 0.000 0.271 226 S C -1.104 173.537 174.600 0.068 0.000 1.148 226 S CA -0.627 57.603 58.200 0.051 0.000 0.868 226 S CB 1.209 64.459 63.200 0.082 0.000 1.115 226 S HN 0.877 nan 8.310 nan 0.000 0.461 227 H N 2.779 121.954 119.070 0.174 0.000 2.537 227 H HA 0.476 5.032 4.556 0.000 0.000 0.295 227 H C -0.291 175.102 175.328 0.108 0.000 1.054 227 H CA 0.302 56.470 56.048 0.199 0.000 1.156 227 H CB 0.113 29.969 29.762 0.157 0.000 1.468 227 H HN 0.271 nan 8.280 nan 0.000 0.551 228 L N 0.933 122.291 121.223 0.225 0.000 2.678 228 L HA 0.336 4.676 4.340 0.000 0.000 0.250 228 L C -0.990 176.066 176.870 0.309 0.000 1.455 228 L CA -0.296 54.687 54.840 0.237 0.000 0.823 228 L CB 1.217 43.382 42.059 0.176 0.000 1.107 228 L HN -0.047 nan 8.230 nan 0.000 0.514 229 V N 0.658 120.788 119.914 0.360 0.000 2.357 229 V HA 0.206 4.326 4.120 0.000 0.000 0.281 229 V C 0.723 176.930 176.094 0.188 0.000 1.015 229 V CA -0.508 61.933 62.300 0.235 0.000 0.827 229 V CB 1.921 33.866 31.823 0.204 0.000 1.018 229 V HN 0.329 nan 8.190 nan 0.000 0.432 230 K N 4.321 124.725 120.400 0.007 0.000 2.031 230 K HA 0.214 4.534 4.320 0.000 0.000 0.205 230 K C 0.486 176.998 176.600 -0.146 0.000 1.049 230 K CA 1.483 57.618 56.287 -0.253 0.000 0.939 230 K CB 0.103 32.369 32.500 -0.390 0.000 0.717 230 K HN 0.638 nan 8.250 nan 0.000 0.438 231 I N 2.077 122.568 120.570 -0.132 0.000 2.330 231 I HA 0.105 4.275 4.170 0.000 0.000 0.289 231 I C -0.476 175.556 176.117 -0.141 0.000 1.001 231 I CA -0.811 60.412 61.300 -0.129 0.000 1.193 231 I CB 1.376 39.286 38.000 -0.149 0.000 1.345 231 I HN 0.096 nan 8.210 nan 0.000 0.461 232 D N 5.245 125.605 120.400 -0.065 0.000 2.382 232 D HA 0.092 4.732 4.640 0.000 0.000 0.240 232 D C -0.353 175.918 176.300 -0.047 0.000 1.146 232 D CA 0.529 54.513 54.000 -0.026 0.000 0.897 232 D CB 0.924 41.737 40.800 0.022 0.000 1.197 232 D HN 0.202 nan 8.370 nan 0.000 0.432 233 Y N 0.255 120.419 120.300 -0.226 0.000 2.344 233 Y HA 0.265 4.815 4.550 0.000 0.000 0.330 233 Y C -1.519 174.128 175.900 -0.422 0.000 1.330 233 Y CA -1.911 55.961 58.100 -0.381 0.000 1.479 233 Y CB -0.335 37.561 38.460 -0.940 0.000 1.428 233 Y HN 0.173 nan 8.280 nan 0.000 0.544 234 P HA 0.062 nan 4.420 nan 0.000 0.272 234 P C 0.109 177.166 177.300 -0.404 0.000 1.223 234 P CA -0.212 62.375 63.100 -0.854 0.000 0.784 234 P CB 0.877 32.037 31.700 -0.901 0.000 0.923 235 K N 1.897 122.109 120.400 -0.314 0.000 2.057 235 K HA 0.012 4.332 4.320 0.000 0.000 0.207 235 K C -0.228 176.090 176.600 -0.470 0.000 1.049 235 K CA 1.652 57.761 56.287 -0.297 0.000 0.931 235 K CB -0.257 32.153 32.500 -0.150 0.000 0.714 235 K HN 0.392 nan 8.250 nan 0.000 0.440 236 F N -0.638 119.291 119.950 -0.035 0.000 2.578 236 F HA 0.492 5.019 4.527 0.000 0.000 0.311 236 F C -0.682 175.088 175.800 -0.050 0.000 1.094 236 F CA -1.012 57.016 58.000 0.047 0.000 0.923 236 F CB 1.871 40.988 39.000 0.195 0.000 1.230 236 F HN -0.298 nan 8.300 nan 0.000 0.450 237 I N 3.286 123.968 120.570 0.186 0.000 2.534 237 I HA 0.564 4.734 4.170 0.000 0.000 0.288 237 I C -1.458 174.660 176.117 0.001 0.000 1.077 237 I CA -0.898 60.395 61.300 -0.011 0.000 1.051 237 I CB 2.222 40.177 38.000 -0.074 0.000 1.234 237 I HN 0.185 nan 8.210 nan 0.000 0.425 238 V N 5.061 124.932 119.914 -0.070 0.000 2.623 238 V HA 0.474 4.594 4.120 0.000 0.000 0.304 238 V C -0.815 175.160 176.094 -0.197 0.000 1.054 238 V CA -0.697 61.580 62.300 -0.039 0.000 0.882 238 V CB 1.878 33.777 31.823 0.126 0.000 1.002 238 V HN 0.584 nan 8.190 nan 0.000 0.424 239 H N 2.521 121.651 119.070 0.100 0.000 2.495 239 H HA 0.790 5.346 4.556 0.000 0.000 0.348 239 H C 0.202 175.562 175.328 0.054 0.000 1.113 239 H CA -0.181 55.913 56.048 0.076 0.000 1.195 239 H CB 2.493 32.288 29.762 0.055 0.000 1.521 239 H HN 0.884 nan 8.280 nan 0.000 0.509 240 G N 0.637 109.544 108.800 0.178 0.000 2.658 240 G HA2 0.243 4.203 3.960 0.000 0.000 0.292 240 G HA3 0.243 4.203 3.960 0.000 0.000 0.292 240 G C 0.382 175.339 174.900 0.095 0.000 1.320 240 G CA -0.760 44.402 45.100 0.103 0.000 0.933 240 G HN 0.419 nan 8.290 nan 0.000 0.476 241 K N -0.579 119.859 120.400 0.065 0.000 2.360 241 K HA -0.037 4.283 4.320 0.000 0.000 0.201 241 K C 1.566 178.206 176.600 0.067 0.000 1.046 241 K CA 0.955 57.275 56.287 0.056 0.000 0.945 241 K CB 0.086 32.610 32.500 0.040 0.000 0.750 241 K HN 0.306 nan 8.250 nan 0.000 0.464 242 K N -0.550 119.901 120.400 0.084 0.000 2.374 242 K HA 0.137 4.457 4.320 0.000 0.000 0.202 242 K C 0.400 177.096 176.600 0.161 0.000 1.040 242 K CA -0.055 56.299 56.287 0.111 0.000 1.085 242 K CB 1.583 34.154 32.500 0.118 0.000 0.873 242 K HN 0.157 nan 8.250 nan 0.000 0.539 243 G N -0.200 108.695 108.800 0.159 0.000 2.320 243 G HA2 0.241 4.201 3.960 0.000 0.000 0.296 243 G HA3 0.241 4.201 3.960 0.000 0.000 0.296 243 G C -1.498 173.529 174.900 0.211 0.000 1.306 243 G CA -0.654 44.567 45.100 0.202 0.000 0.836 243 G HN -0.061 nan 8.290 nan 0.000 0.517 244 S N -1.116 114.721 115.700 0.229 0.000 2.570 244 S HA 0.793 5.263 4.470 0.000 0.000 0.286 244 S C -1.701 173.023 174.600 0.207 0.000 1.099 244 S CA -0.498 57.835 58.200 0.221 0.000 0.913 244 S CB 2.020 65.398 63.200 0.296 0.000 1.085 244 S HN 1.043 nan 8.310 nan 0.000 0.480 245 F N 2.852 122.787 119.950 -0.025 0.000 2.518 245 F HA 0.707 5.234 4.527 0.000 0.000 0.323 245 F C -1.636 174.138 175.800 -0.043 0.000 1.129 245 F CA -0.846 57.141 58.000 -0.022 0.000 0.920 245 F CB 0.681 39.653 39.000 -0.047 0.000 1.160 245 F HN 0.357 nan 8.300 nan 0.000 0.440 246 I N 5.244 125.352 120.570 -0.770 0.000 2.545 246 I HA 0.398 4.568 4.170 0.000 0.000 0.292 246 I C -1.194 174.401 176.117 -0.870 0.000 1.040 246 I CA -0.838 60.087 61.300 -0.625 0.000 1.068 246 I CB 1.960 39.800 38.000 -0.266 0.000 1.251 246 I HN 0.545 nan 8.210 nan 0.000 0.424 247 K N 5.690 125.725 120.400 -0.608 0.000 2.578 247 K HA 0.462 4.782 4.320 0.000 0.000 0.250 247 K C -1.923 174.568 176.600 -0.181 0.000 0.955 247 K CA -0.375 55.719 56.287 -0.320 0.000 0.825 247 K CB 0.999 33.448 32.500 -0.084 0.000 1.151 247 K HN 0.318 nan 8.250 nan 0.000 0.432 248 Y N 2.054 122.314 120.300 -0.067 0.000 2.352 248 Y HA 0.614 5.164 4.550 0.000 0.000 0.326 248 Y C 0.925 176.815 175.900 -0.016 0.000 1.166 248 Y CA 0.618 58.691 58.100 -0.045 0.000 1.182 248 Y CB 2.214 40.641 38.460 -0.057 0.000 1.216 248 Y HN 0.855 nan 8.280 nan 0.000 0.474 249 G N 2.648 111.531 108.800 0.138 0.000 2.879 249 G HA2 -0.185 3.775 3.960 0.000 0.000 0.686 249 G HA3 -0.185 3.775 3.960 0.000 0.000 0.686 249 G C -1.368 173.562 174.900 0.051 0.000 1.115 249 G CA -0.679 44.466 45.100 0.075 0.000 0.770 249 G HN 0.775 nan 8.290 nan 0.000 0.601 250 I N 1.222 121.796 120.570 0.007 0.000 2.793 250 I HA 0.430 4.600 4.170 0.000 0.000 0.313 250 I C 0.796 176.941 176.117 0.048 0.000 0.998 250 I CA -1.036 60.270 61.300 0.010 0.000 1.140 250 I CB 1.195 39.129 38.000 -0.110 0.000 1.327 250 I HN 0.785 nan 8.210 nan 0.000 0.491 251 D N 3.742 124.197 120.400 0.091 0.000 2.548 251 D HA -0.107 4.533 4.640 0.000 0.000 0.231 251 D C 0.021 176.334 176.300 0.021 0.000 1.142 251 D CA 0.336 54.376 54.000 0.068 0.000 0.866 251 D CB 1.006 41.873 40.800 0.112 0.000 1.190 251 D HN 0.467 nan 8.370 nan 0.000 0.469 252 Q N 2.332 122.106 119.800 -0.045 0.000 2.319 252 Q HA -0.009 4.331 4.340 0.000 0.000 0.202 252 Q C 1.586 177.487 176.000 -0.165 0.000 0.896 252 Q CA 0.256 56.011 55.803 -0.080 0.000 0.942 252 Q CB 0.355 29.033 28.738 -0.100 0.000 1.083 252 Q HN 0.621 nan 8.270 nan 0.000 0.510 253 Q N 0.731 120.405 119.800 -0.210 0.000 2.061 253 Q HA -0.221 4.119 4.340 0.000 0.000 0.204 253 Q C 1.836 177.872 176.000 0.060 0.000 0.984 253 Q CA 1.597 57.235 55.803 -0.275 0.000 0.846 253 Q CB -0.025 28.570 28.738 -0.239 0.000 0.902 253 Q HN 0.429 nan 8.270 nan 0.000 0.421 254 E N 0.011 120.350 120.200 0.232 0.000 2.085 254 E HA -0.186 4.164 4.350 0.000 0.000 0.194 254 E C 1.790 178.518 176.600 0.214 0.000 0.994 254 E CA 1.643 58.253 56.400 0.350 0.000 0.801 254 E CB 0.124 30.059 29.700 0.392 0.000 0.743 254 E HN 0.258 nan 8.360 nan 0.000 0.453 255 T N -0.131 114.495 114.554 0.120 0.000 2.684 255 T HA -0.140 4.210 4.350 0.000 0.000 0.267 255 T C 2.069 176.805 174.700 0.060 0.000 1.036 255 T CA 1.359 63.507 62.100 0.080 0.000 1.148 255 T CB -0.286 68.603 68.868 0.036 0.000 0.863 255 T HN 0.087 nan 8.240 nan 0.000 0.436 256 S N 1.076 116.778 115.700 0.004 0.000 2.356 256 S HA 0.012 4.482 4.470 0.000 0.000 0.223 256 S C 2.048 176.744 174.600 0.160 0.000 1.032 256 S CA 0.915 59.133 58.200 0.029 0.000 1.005 256 S CB -0.494 62.591 63.200 -0.190 0.000 0.867 256 S HN 0.346 nan 8.310 nan 0.000 0.449 257 L N 1.046 122.403 121.223 0.223 0.000 2.012 257 L HA -0.151 4.189 4.340 0.000 0.000 0.210 257 L C 2.401 179.325 176.870 0.090 0.000 1.073 257 L CA 1.371 56.326 54.840 0.191 0.000 0.748 257 L CB -0.464 41.719 42.059 0.207 0.000 0.891 257 L HN 0.233 nan 8.230 nan 0.000 0.431 258 K N -0.127 120.333 120.400 0.100 0.000 2.360 258 K HA -0.075 4.245 4.320 0.000 0.000 0.201 258 K C 1.600 178.234 176.600 0.057 0.000 1.046 258 K CA 0.997 57.327 56.287 0.072 0.000 0.945 258 K CB -0.076 32.486 32.500 0.104 0.000 0.750 258 K HN 0.283 nan 8.250 nan 0.000 0.464 259 A N 1.038 123.897 122.820 0.065 0.000 2.370 259 A HA 0.047 4.367 4.320 0.000 0.000 0.238 259 A C 0.421 178.032 177.584 0.046 0.000 1.289 259 A CA 0.089 52.156 52.037 0.051 0.000 0.885 259 A CB -0.369 18.662 19.000 0.052 0.000 0.961 259 A HN 0.490 nan 8.150 nan 0.000 0.499 260 N N -1.333 117.392 118.700 0.041 0.000 2.782 260 N HA -0.157 4.583 4.740 0.000 0.000 0.251 260 N C -0.223 175.306 175.510 0.032 0.000 1.101 260 N CA 1.192 54.255 53.050 0.022 0.000 0.764 260 N CB -1.761 36.730 38.487 0.007 0.000 1.122 260 N HN 0.581 nan 8.380 nan 0.000 0.561 264 G N 1.048 109.640 108.800 -0.346 0.000 2.317 264 G HA2 -0.212 3.748 3.960 0.000 0.000 0.227 264 G HA3 -0.212 3.748 3.960 0.000 0.000 0.227 264 G C 0.237 175.092 174.900 -0.075 0.000 1.042 264 G CA 0.225 45.244 45.100 -0.135 0.000 0.623 264 G HN 0.696 nan 8.290 nan 0.000 0.509 265 E N 2.466 122.603 120.200 -0.106 0.000 2.409 265 E HA 0.377 4.727 4.350 0.000 0.000 0.257 265 E C -1.919 174.709 176.600 0.047 0.000 1.150 265 E CA -0.925 55.458 56.400 -0.029 0.000 0.942 265 E CB 0.489 30.166 29.700 -0.039 0.000 0.979 265 E HN 0.293 nan 8.360 nan 0.000 0.447 266 P HA -0.012 nan 4.420 nan 0.000 0.267 266 P C 0.309 177.658 177.300 0.081 0.000 1.209 266 P CA 0.410 63.543 63.100 0.055 0.000 0.763 266 P CB 0.625 32.344 31.700 0.032 0.000 0.816 267 G N 2.652 111.504 108.800 0.087 0.000 2.148 267 G HA2 -0.295 3.665 3.960 0.000 0.000 0.254 267 G HA3 -0.295 3.665 3.960 0.000 0.000 0.254 267 G C -0.133 174.830 174.900 0.106 0.000 0.981 267 G CA -0.293 44.853 45.100 0.077 0.000 0.670 267 G HN 0.566 nan 8.290 nan 0.000 0.528 268 F N 1.380 121.332 119.950 0.004 0.000 2.571 268 F HA 0.422 4.949 4.527 0.000 0.000 0.384 268 F C 1.175 176.985 175.800 0.017 0.000 1.058 268 F CA 0.282 58.285 58.000 0.005 0.000 1.200 268 F CB 0.360 39.357 39.000 -0.005 0.000 1.077 268 F HN 1.565 nan 8.300 nan 0.000 0.558 269 A N 4.052 126.475 122.820 -0.661 0.000 2.869 269 A HA -0.002 4.318 4.320 0.000 0.000 0.280 269 A C 0.636 178.096 177.584 -0.206 0.000 1.458 269 A CA 0.478 52.198 52.037 -0.527 0.000 0.776 269 A CB -2.415 16.181 19.000 -0.673 0.000 1.028 269 A HN 1.998 nan 8.150 nan 0.000 0.547 270 A N 0.061 122.811 122.820 -0.117 0.000 2.546 270 A HA 0.458 4.778 4.320 0.000 0.000 0.243 270 A C 0.377 177.936 177.584 -0.043 0.000 1.063 270 A CA 0.962 52.970 52.037 -0.048 0.000 0.757 270 A CB 0.142 19.130 19.000 -0.020 0.000 0.991 270 A HN 0.743 nan 8.150 nan 0.000 0.503 271 D N 1.296 121.683 120.400 -0.022 0.000 2.686 271 D HA 0.239 4.879 4.640 0.000 0.000 0.249 271 D C -0.930 175.373 176.300 0.005 0.000 1.260 271 D CA -0.373 53.623 54.000 -0.008 0.000 0.910 271 D CB 1.349 42.148 40.800 -0.003 0.000 1.323 271 D HN 0.454 nan 8.370 nan 0.000 0.561 272 D N 1.499 121.903 120.400 0.006 0.000 2.395 272 D HA 0.047 4.687 4.640 0.000 0.000 0.226 272 D C 0.572 176.880 176.300 0.013 0.000 1.146 272 D CA 0.142 54.147 54.000 0.007 0.000 0.830 272 D CB 0.485 41.286 40.800 0.001 0.000 0.958 272 D HN 0.334 nan 8.370 nan 0.000 0.501 273 S N -0.261 115.454 115.700 0.026 0.000 2.718 273 S HA 0.724 5.194 4.470 0.000 0.000 0.300 273 S C -0.073 174.557 174.600 0.049 0.000 1.117 273 S CA -0.619 57.605 58.200 0.040 0.000 1.002 273 S CB 2.366 65.602 63.200 0.060 0.000 1.092 273 S HN -0.030 nan 8.310 nan 0.000 0.542 274 V N -2.384 117.564 119.914 0.057 0.000 3.114 274 V HA 0.923 5.043 4.120 0.000 0.000 0.308 274 V C 0.091 176.224 176.094 0.066 0.000 1.168 274 V CA -0.648 61.691 62.300 0.065 0.000 1.015 274 V CB 1.185 33.038 31.823 0.051 0.000 1.050 274 V HN 1.266 nan 8.190 nan 0.000 0.433 275 G N 0.866 109.731 108.800 0.108 0.000 2.338 275 G HA2 0.583 4.543 3.960 0.000 0.000 0.298 275 G HA3 0.583 4.543 3.960 0.000 0.000 0.298 275 G C -0.787 174.143 174.900 0.049 0.000 1.140 275 G CA -0.596 44.557 45.100 0.089 0.000 0.860 275 G HN 1.004 nan 8.290 nan 0.000 0.470 276 V N 3.037 122.858 119.914 -0.156 0.000 2.427 276 V HA 0.492 4.612 4.120 0.000 0.000 0.286 276 V C -0.303 175.813 176.094 0.038 0.000 1.034 276 V CA -0.688 61.591 62.300 -0.034 0.000 0.893 276 V CB 1.333 33.129 31.823 -0.044 0.000 0.982 276 V HN 0.594 nan 8.190 nan 0.000 0.452 277 L N 4.368 125.692 121.223 0.169 0.000 2.385 277 L HA 0.660 5.000 4.340 0.000 0.000 0.273 277 L C -0.572 176.449 176.870 0.252 0.000 0.990 277 L CA -0.025 54.973 54.840 0.264 0.000 0.821 277 L CB 1.951 44.193 42.059 0.304 0.000 1.279 277 L HN 0.810 nan 8.230 nan 0.000 0.412 278 E N 3.694 124.055 120.200 0.268 0.000 2.265 278 E HA 0.495 4.845 4.350 0.000 0.000 0.262 278 E C -2.010 174.764 176.600 0.290 0.000 0.889 278 E CA -0.528 55.998 56.400 0.210 0.000 0.789 278 E CB 1.252 31.022 29.700 0.117 0.000 1.221 278 E HN 0.496 nan 8.360 nan 0.000 0.414 279 Y N 0.490 120.824 120.300 0.056 0.000 2.615 279 Y HA 0.654 5.204 4.550 0.000 0.000 0.341 279 Y C -1.541 174.381 175.900 0.036 0.000 1.089 279 Y CA -1.319 56.811 58.100 0.050 0.000 1.049 279 Y CB 0.672 39.161 38.460 0.048 0.000 1.296 279 Y HN 0.052 nan 8.280 nan 0.000 0.470 280 V N 3.636 123.611 119.914 0.103 0.000 2.383 280 V HA 0.258 4.378 4.120 0.000 0.000 0.275 280 V C 0.089 176.230 176.094 0.077 0.000 1.036 280 V CA -0.648 61.657 62.300 0.007 0.000 0.889 280 V CB 0.400 32.248 31.823 0.042 0.000 0.985 280 V HN 0.959 nan 8.190 nan 0.000 0.459 281 N N 3.027 121.713 118.700 -0.024 0.000 2.366 281 N HA 0.177 4.917 4.740 0.000 0.000 0.277 281 N C 0.231 175.776 175.510 0.058 0.000 1.275 281 N CA -0.703 52.389 53.050 0.070 0.000 0.964 281 N CB 0.790 39.282 38.487 0.008 0.000 1.167 281 N HN 0.506 nan 8.380 nan 0.000 0.568 282 D N 0.256 120.693 120.400 0.063 0.000 2.116 282 D HA -0.184 4.456 4.640 0.000 0.000 0.193 282 D C 0.924 177.239 176.300 0.024 0.000 0.998 282 D CA 1.790 55.815 54.000 0.042 0.000 0.836 282 D CB -0.362 40.461 40.800 0.038 0.000 0.951 282 D HN 0.620 nan 8.370 nan 0.000 0.449 283 E N -0.236 119.972 120.200 0.014 0.000 2.526 283 E HA 0.216 4.566 4.350 0.000 0.000 0.198 283 E C 1.295 177.894 176.600 -0.000 0.000 1.091 283 E CA 0.505 56.908 56.400 0.005 0.000 0.880 283 E CB -0.320 29.380 29.700 -0.001 0.000 0.873 283 E HN 0.378 nan 8.360 nan 0.000 0.527 284 G N -0.137 108.664 108.800 0.002 0.000 2.153 284 G HA2 -0.293 3.667 3.960 0.000 0.000 0.252 284 G HA3 -0.293 3.667 3.960 0.000 0.000 0.252 284 G C 0.253 175.142 174.900 -0.018 0.000 0.994 284 G CA 0.313 45.412 45.100 -0.002 0.000 0.698 284 G HN 0.220 nan 8.290 nan 0.000 0.521 285 V N 0.843 120.736 119.914 -0.035 0.000 2.567 285 V HA 0.508 4.628 4.120 0.000 0.000 0.289 285 V C 1.060 177.093 176.094 -0.102 0.000 1.049 285 V CA 0.009 62.274 62.300 -0.057 0.000 0.969 285 V CB 1.659 33.446 31.823 -0.059 0.000 0.995 285 V HN 0.264 nan 8.190 nan 0.000 0.471 286 T N 4.759 119.256 114.554 -0.094 0.000 2.752 286 T HA 0.311 4.661 4.350 0.000 0.000 0.295 286 T C -0.107 174.478 174.700 -0.193 0.000 0.923 286 T CA 0.043 62.068 62.100 -0.126 0.000 1.112 286 T CB 0.435 69.263 68.868 -0.067 0.000 0.884 286 T HN 0.392 nan 8.240 nan 0.000 0.525 287 V N 5.054 124.741 119.914 -0.378 0.000 2.472 287 V HA 0.551 4.671 4.120 0.000 0.000 0.290 287 V C 0.335 176.239 176.094 -0.316 0.000 1.037 287 V CA -0.892 61.140 62.300 -0.447 0.000 0.908 287 V CB 1.767 33.078 31.823 -0.853 0.000 0.985 287 V HN 0.655 nan 8.190 nan 0.000 0.454 288 R N 2.528 122.956 120.500 -0.119 0.000 2.732 288 R HA 0.710 5.050 4.340 0.000 0.000 0.278 288 R C -0.786 175.556 176.300 0.071 0.000 0.976 288 R CA -0.411 55.690 56.100 0.003 0.000 0.963 288 R CB 1.529 31.831 30.300 0.004 0.000 1.150 288 R HN 0.843 nan 8.270 nan 0.000 0.478 289 E N 1.288 121.564 120.200 0.127 0.000 2.388 289 E HA 0.152 4.503 4.350 0.000 0.000 0.289 289 E C -1.284 175.390 176.600 0.122 0.000 0.944 289 E CA -0.491 55.992 56.400 0.138 0.000 0.792 289 E CB 1.673 31.502 29.700 0.215 0.000 1.239 289 E HN 0.565 nan 8.360 nan 0.000 0.412 293 P HA 0.013 nan 4.420 nan 0.000 0.265 293 P C -0.507 176.816 177.300 0.040 0.000 1.193 293 P CA -0.106 63.030 63.100 0.061 0.000 0.765 293 P CB 0.553 32.292 31.700 0.064 0.000 0.823 297 D N 0.831 121.249 120.400 0.030 0.000 2.478 297 D HA 0.303 4.943 4.640 0.000 0.000 0.240 297 D C 0.241 176.509 176.300 -0.053 0.000 1.364 297 D CA -0.639 53.385 54.000 0.039 0.000 0.987 297 D CB 0.849 41.689 40.800 0.067 0.000 1.328 297 D HN 0.198 nan 8.370 nan 0.000 0.584 298 Y N 1.890 122.058 120.300 -0.219 0.000 2.403 298 Y HA 0.085 4.635 4.550 -0.000 0.000 0.291 298 Y C 2.394 178.032 175.900 -0.436 0.000 1.143 298 Y CA 1.204 59.060 58.100 -0.407 0.000 1.257 298 Y CB -0.445 37.619 38.460 -0.661 0.000 0.984 298 Y HN 0.557 nan 8.280 nan 0.000 0.550 299 G N -0.219 108.416 108.800 -0.275 0.000 2.498 299 G HA2 -0.230 3.730 3.960 0.000 0.000 0.219 299 G HA3 -0.230 3.730 3.960 0.000 0.000 0.219 299 G C 1.778 176.674 174.900 -0.006 0.000 1.119 299 G CA 0.272 45.414 45.100 0.070 0.000 0.766 299 G HN 0.326 nan 8.290 nan 0.000 0.552 300 R N -0.334 119.989 120.500 -0.295 0.000 2.241 300 R HA 0.013 4.353 4.340 0.000 0.000 0.224 300 R C 2.398 178.351 176.300 -0.578 0.000 1.101 300 R CA 0.505 56.246 56.100 -0.599 0.000 0.995 300 R CB -0.193 29.334 30.300 -1.288 0.000 0.870 300 R HN 0.321 nan 8.270 nan 0.000 0.463 301 V N -0.188 119.502 119.914 -0.374 0.000 2.307 301 V HA -0.254 3.866 4.120 0.000 0.000 0.245 301 V C 1.585 177.488 176.094 -0.318 0.000 1.045 301 V CA 1.693 63.755 62.300 -0.396 0.000 1.024 301 V CB -0.460 31.219 31.823 -0.239 0.000 0.651 301 V HN 0.258 nan 8.190 nan 0.000 0.449 302 Y N 0.368 120.631 120.300 -0.061 0.000 2.314 302 Y HA -0.141 4.409 4.550 -0.000 0.000 0.293 302 Y C 2.444 178.547 175.900 0.338 0.000 1.129 302 Y CA 1.288 59.409 58.100 0.035 0.000 1.201 302 Y CB -0.404 37.915 38.460 -0.235 0.000 0.999 302 Y HN 0.312 nan 8.280 nan 0.000 0.541 303 D N -0.243 120.342 120.400 0.308 0.000 2.178 303 D HA -0.154 4.486 4.640 0.000 0.000 0.201 303 D C 2.216 178.671 176.300 0.260 0.000 0.980 303 D CA 1.324 55.492 54.000 0.280 0.000 0.842 303 D CB -0.349 40.512 40.800 0.102 0.000 0.948 303 D HN 0.361 nan 8.370 nan 0.000 0.472 304 A N 0.901 123.796 122.820 0.125 0.000 1.897 304 A HA -0.081 4.239 4.320 0.000 0.000 0.215 304 A C 2.157 179.865 177.584 0.207 0.000 1.181 304 A CA 0.614 52.730 52.037 0.132 0.000 0.620 304 A CB -0.466 18.555 19.000 0.034 0.000 0.821 304 A HN 0.126 nan 8.150 nan 0.000 0.443 305 L N -1.581 119.775 121.223 0.221 0.000 2.131 305 L HA -0.171 4.169 4.340 0.000 0.000 0.210 305 L C 2.421 179.519 176.870 0.381 0.000 1.092 305 L CA 1.930 56.953 54.840 0.303 0.000 0.759 305 L CB -1.495 40.739 42.059 0.292 0.000 0.903 305 L HN 0.652 nan 8.230 nan 0.000 0.435 306 Y N 1.138 121.663 120.300 0.375 0.000 2.181 306 Y HA -0.266 4.284 4.550 -0.000 0.000 0.288 306 Y C 2.796 178.717 175.900 0.035 0.000 1.146 306 Y CA 1.699 59.856 58.100 0.095 0.000 1.164 306 Y CB -0.044 38.452 38.460 0.060 0.000 0.982 306 Y HN 0.244 nan 8.280 nan 0.000 0.515 307 Q N -1.029 118.914 119.800 0.238 0.000 2.084 307 Q HA -0.168 4.172 4.340 0.000 0.000 0.202 307 Q C 2.133 178.180 176.000 0.079 0.000 0.978 307 Q CA 2.086 58.004 55.803 0.192 0.000 0.844 307 Q CB -0.252 28.626 28.738 0.232 0.000 0.898 307 Q HN 0.419 nan 8.270 nan 0.000 0.426 308 T N 1.059 115.667 114.554 0.090 0.000 2.737 308 T HA -0.066 4.285 4.350 0.000 0.000 0.265 308 T C 1.869 176.564 174.700 -0.009 0.000 1.038 308 T CA 0.877 63.019 62.100 0.070 0.000 1.144 308 T CB -0.107 68.833 68.868 0.121 0.000 0.866 308 T HN 0.183 nan 8.240 nan 0.000 0.434 309 I N 0.892 121.427 120.570 -0.058 0.000 2.286 309 I HA -0.127 4.043 4.170 0.000 0.000 0.245 309 I C 2.514 178.465 176.117 -0.278 0.000 1.104 309 I CA 1.099 62.322 61.300 -0.129 0.000 1.397 309 I CB -0.333 37.600 38.000 -0.112 0.000 1.072 309 I HN 0.258 nan 8.210 nan 0.000 0.417 310 T N -1.370 112.884 114.554 -0.501 0.000 3.009 310 T HA -0.005 4.345 4.350 0.000 0.000 0.258 310 T C 1.242 175.509 174.700 -0.722 0.000 1.063 310 T CA 0.943 62.600 62.100 -0.739 0.000 1.139 310 T CB -0.006 68.103 68.868 -1.266 0.000 0.890 310 T HN 0.303 nan 8.240 nan 0.000 0.471 311 H N -0.696 118.296 119.070 -0.130 0.000 2.916 311 H HA 0.385 4.941 4.556 -0.000 0.000 0.262 311 H C 1.693 177.006 175.328 -0.026 0.000 1.178 311 H CA 0.210 56.224 56.048 -0.057 0.000 1.090 311 H CB 0.446 30.193 29.762 -0.025 0.000 1.657 311 H HN 0.436 nan 8.280 nan 0.000 0.601 312 G N 1.488 110.309 108.800 0.036 0.000 2.166 312 G HA2 -0.317 3.643 3.960 0.000 0.000 0.260 312 G HA3 -0.317 3.643 3.960 0.000 0.000 0.260 312 G C 0.743 175.681 174.900 0.062 0.000 0.986 312 G CA 0.428 45.552 45.100 0.041 0.000 0.683 312 G HN 0.699 nan 8.290 nan 0.000 0.527 313 A N 0.904 123.777 122.820 0.088 0.000 2.507 313 A HA 0.562 4.882 4.320 0.000 0.000 0.235 313 A C -0.686 176.950 177.584 0.086 0.000 1.070 313 A CA -0.041 52.051 52.037 0.091 0.000 0.768 313 A CB 0.178 19.248 19.000 0.116 0.000 1.011 313 A HN 0.377 nan 8.150 nan 0.000 0.502 314 P HA 0.015 nan 4.420 nan 0.000 0.269 314 P C -0.385 176.980 177.300 0.109 0.000 1.209 314 P CA -0.249 62.894 63.100 0.071 0.000 0.776 314 P CB 0.298 32.027 31.700 0.049 0.000 0.876 315 N N 1.331 120.094 118.700 0.105 0.000 2.441 315 N HA -0.115 4.625 4.740 0.000 0.000 0.251 315 N C 1.197 176.813 175.510 0.177 0.000 1.242 315 N CA -0.040 53.110 53.050 0.166 0.000 0.898 315 N CB 0.038 38.596 38.487 0.119 0.000 1.100 315 N HN 0.419 nan 8.380 nan 0.000 0.443 316 Y N 1.423 121.773 120.300 0.082 0.000 2.421 316 Y HA 0.219 4.769 4.550 -0.000 0.000 0.292 316 Y C -0.135 175.780 175.900 0.026 0.000 1.136 316 Y CA 0.018 58.171 58.100 0.088 0.000 1.255 316 Y CB -0.395 38.172 38.460 0.177 0.000 0.991 316 Y HN 0.092 nan 8.280 nan 0.000 0.552 317 V N 3.082 122.647 119.914 -0.582 0.000 2.448 317 V HA 0.270 4.390 4.120 0.000 0.000 0.295 317 V C -0.269 175.658 176.094 -0.278 0.000 1.025 317 V CA -1.525 60.446 62.300 -0.549 0.000 0.859 317 V CB 1.730 33.124 31.823 -0.714 0.000 0.988 317 V HN 0.091 nan 8.190 nan 0.000 0.431 318 K N 2.880 123.144 120.400 -0.227 0.000 2.174 318 K HA 0.257 4.577 4.320 0.000 0.000 0.275 318 K C 1.109 177.549 176.600 -0.267 0.000 1.015 318 K CA -0.352 55.817 56.287 -0.197 0.000 0.933 318 K CB 1.748 34.156 32.500 -0.153 0.000 1.025 318 K HN 0.794 nan 8.250 nan 0.000 0.463 319 E N 1.889 121.870 120.200 -0.365 0.000 2.086 319 E HA -0.288 4.062 4.350 0.000 0.000 0.200 319 E C 1.613 177.946 176.600 -0.445 0.000 1.012 319 E CA 2.304 58.302 56.400 -0.669 0.000 0.812 319 E CB 0.059 29.235 29.700 -0.873 0.000 0.743 319 E HN 0.686 nan 8.360 nan 0.000 0.453 320 S N 0.155 115.685 115.700 -0.283 0.000 2.400 320 S HA -0.226 4.244 4.470 0.000 0.000 0.232 320 S C 1.732 176.251 174.600 -0.134 0.000 1.025 320 S CA 1.511 59.606 58.200 -0.174 0.000 0.993 320 S CB -0.393 62.736 63.200 -0.119 0.000 0.808 320 S HN 0.384 nan 8.310 nan 0.000 0.478 321 E N 0.761 120.871 120.200 -0.151 0.000 2.106 321 E HA -0.040 4.310 4.350 0.000 0.000 0.192 321 E C 2.140 178.662 176.600 -0.131 0.000 0.984 321 E CA 1.190 57.514 56.400 -0.127 0.000 0.806 321 E CB -0.304 29.305 29.700 -0.152 0.000 0.750 321 E HN 0.466 nan 8.360 nan 0.000 0.458 322 V N 1.530 121.350 119.914 -0.157 0.000 2.379 322 V HA -0.218 3.902 4.120 0.000 0.000 0.245 322 V C 2.287 178.357 176.094 -0.040 0.000 1.044 322 V CA 1.316 63.538 62.300 -0.130 0.000 1.036 322 V CB -0.446 31.288 31.823 -0.148 0.000 0.664 322 V HN 0.245 nan 8.190 nan 0.000 0.453 323 L N -0.245 120.970 121.223 -0.013 0.000 2.046 323 L HA -0.163 4.177 4.340 0.000 0.000 0.208 323 L C 2.663 179.531 176.870 -0.003 0.000 1.077 323 L CA 1.892 56.752 54.840 0.032 0.000 0.747 323 L CB -1.128 40.942 42.059 0.018 0.000 0.896 323 L HN 0.332 nan 8.230 nan 0.000 0.432 324 T N -0.680 113.857 114.554 -0.028 0.000 2.684 324 T HA -0.231 4.119 4.350 0.000 0.000 0.267 324 T C 1.682 176.362 174.700 -0.032 0.000 1.036 324 T CA 1.960 64.048 62.100 -0.021 0.000 1.148 324 T CB -0.406 68.454 68.868 -0.014 0.000 0.863 324 T HN 0.392 nan 8.240 nan 0.000 0.436 325 N N 0.072 118.736 118.700 -0.061 0.000 2.069 325 N HA -0.111 4.629 4.740 0.000 0.000 0.191 325 N C 1.658 177.086 175.510 -0.138 0.000 1.031 325 N CA 0.846 53.832 53.050 -0.106 0.000 0.852 325 N CB -0.118 38.288 38.487 -0.135 0.000 1.018 325 N HN 0.092 nan 8.380 nan 0.000 0.423 326 L N 1.481 122.651 121.223 -0.090 0.000 2.083 326 L HA -0.095 4.245 4.340 0.000 0.000 0.209 326 L C 2.293 179.130 176.870 -0.056 0.000 1.083 326 L CA 1.519 56.312 54.840 -0.079 0.000 0.752 326 L CB -0.900 41.169 42.059 0.016 0.000 0.899 326 L HN 0.289 nan 8.230 nan 0.000 0.433 327 E N -0.153 120.037 120.200 -0.016 0.000 2.072 327 E HA -0.205 4.145 4.350 0.000 0.000 0.191 327 E C 2.348 178.968 176.600 0.034 0.000 0.985 327 E CA 1.093 57.502 56.400 0.016 0.000 0.801 327 E CB -0.046 29.668 29.700 0.024 0.000 0.750 327 E HN 0.466 nan 8.360 nan 0.000 0.452 328 I N 0.909 121.495 120.570 0.027 0.000 2.179 328 I HA -0.300 3.870 4.170 0.000 0.000 0.242 328 I C 2.479 178.669 176.117 0.120 0.000 1.088 328 I CA 0.878 62.254 61.300 0.126 0.000 1.357 328 I CB -0.249 37.801 38.000 0.083 0.000 1.051 328 I HN 0.228 nan 8.210 nan 0.000 0.409 329 L N 0.327 121.439 121.223 -0.185 0.000 2.012 329 L HA -0.245 4.095 4.340 0.000 0.000 0.210 329 L C 2.574 179.389 176.870 -0.092 0.000 1.073 329 L CA 1.570 56.106 54.840 -0.507 0.000 0.748 329 L CB -0.528 40.904 42.059 -1.045 0.000 0.891 329 L HN 0.268 nan 8.230 nan 0.000 0.431 330 E N -0.097 120.107 120.200 0.007 0.000 2.031 330 E HA -0.218 4.132 4.350 0.000 0.000 0.193 330 E C 2.248 178.932 176.600 0.139 0.000 0.994 330 E CA 1.116 57.617 56.400 0.168 0.000 0.800 330 E CB 0.050 29.811 29.700 0.103 0.000 0.752 330 E HN 0.369 nan 8.360 nan 0.000 0.447 331 R N -0.317 120.216 120.500 0.055 0.000 2.285 331 R HA -0.035 4.305 4.340 0.000 0.000 0.213 331 R C 2.153 178.229 176.300 -0.373 0.000 1.068 331 R CA 0.619 56.705 56.100 -0.023 0.000 1.004 331 R CB -0.098 30.254 30.300 0.086 0.000 0.873 331 R HN 0.157 nan 8.270 nan 0.000 0.467 332 G N -0.080 108.353 108.800 -0.612 0.000 2.484 332 G HA2 -0.180 3.780 3.960 0.000 0.000 0.218 332 G HA3 -0.180 3.780 3.960 0.000 0.000 0.218 332 G C 0.806 175.124 174.900 -0.970 0.000 1.130 332 G CA 0.280 44.465 45.100 -1.525 0.000 0.784 332 G HN 0.211 nan 8.290 nan 0.000 0.543 333 F N -0.117 119.716 119.950 -0.195 0.000 2.678 333 F HA 0.294 4.821 4.527 -0.000 0.000 0.305 333 F C 1.997 177.753 175.800 -0.073 0.000 1.090 333 F CA -0.349 57.603 58.000 -0.080 0.000 1.272 333 F CB 0.466 39.477 39.000 0.019 0.000 1.060 333 F HN 0.198 nan 8.300 nan 0.000 0.576 334 E N 1.263 121.470 120.200 0.012 0.000 2.058 334 E HA -0.173 4.177 4.350 0.000 0.000 0.194 334 E C 0.698 177.302 176.600 0.006 0.000 0.997 334 E CA 1.094 57.503 56.400 0.016 0.000 0.801 334 E CB 0.149 29.845 29.700 -0.007 0.000 0.746 334 E HN 0.552 nan 8.360 nan 0.000 0.450 335 Q N -0.655 119.124 119.800 -0.035 0.000 2.416 335 Q HA 0.641 4.981 4.340 0.000 0.000 0.279 335 Q C -0.971 175.011 176.000 -0.029 0.000 1.101 335 Q CA -0.790 55.003 55.803 -0.017 0.000 0.830 335 Q CB 1.495 30.227 28.738 -0.010 0.000 1.402 335 Q HN 0.100 nan 8.270 nan 0.000 0.445 336 A N 1.305 124.122 122.820 -0.005 0.000 2.531 336 A HA 0.221 4.541 4.320 0.000 0.000 0.236 336 A C 0.188 177.761 177.584 -0.018 0.000 1.062 336 A CA 0.146 52.183 52.037 -0.000 0.000 0.760 336 A CB 0.307 19.314 19.000 0.011 0.000 0.995 336 A HN 0.639 nan 8.150 nan 0.000 0.501 337 S N 2.551 118.238 115.700 -0.022 0.000 2.565 337 S HA 0.563 5.033 4.470 0.000 0.000 0.274 337 S C -1.853 172.748 174.600 0.002 0.000 1.309 337 S CA -1.132 57.053 58.200 -0.026 0.000 1.043 337 S CB 0.228 63.399 63.200 -0.047 0.000 0.939 337 S HN 0.703 nan 8.310 nan 0.000 0.504 338 P HA 0.473 nan 4.420 nan 0.000 0.281 338 P C -1.224 176.093 177.300 0.030 0.000 1.249 338 P CA -0.476 62.635 63.100 0.019 0.000 0.810 338 P CB 1.350 33.062 31.700 0.019 0.000 1.008 339 S N -0.092 115.649 115.700 0.069 0.000 2.625 339 S HA 0.700 5.170 4.470 0.000 0.000 0.271 339 S C -0.975 173.704 174.600 0.132 0.000 1.161 339 S CA -0.663 57.586 58.200 0.082 0.000 0.820 339 S CB 1.477 64.718 63.200 0.069 0.000 1.137 339 S HN 0.435 nan 8.310 nan 0.000 0.470 340 T N 1.043 115.647 114.554 0.084 0.000 2.916 340 T HA 0.746 5.096 4.350 0.000 0.000 0.298 340 T C -0.330 174.408 174.700 0.062 0.000 1.031 340 T CA -0.495 61.629 62.100 0.039 0.000 0.993 340 T CB 1.328 70.149 68.868 -0.078 0.000 1.045 340 T HN 1.480 nan 8.240 nan 0.000 0.454 341 V N 0.092 120.063 119.914 0.096 0.000 3.155 341 V HA 1.022 5.142 4.120 0.000 0.000 0.313 341 V C -0.383 175.774 176.094 0.104 0.000 1.162 341 V CA -1.092 61.274 62.300 0.109 0.000 1.048 341 V CB 1.889 33.822 31.823 0.184 0.000 1.092 341 V HN 0.993 nan 8.190 nan 0.000 0.447 342 T N 0.286 114.900 114.554 0.100 0.000 2.848 342 T HA 0.755 5.105 4.350 0.000 0.000 0.285 342 T C -1.022 173.685 174.700 0.011 0.000 0.995 342 T CA -0.514 61.642 62.100 0.094 0.000 0.970 342 T CB 1.291 70.240 68.868 0.135 0.000 0.976 342 T HN 0.645 nan 8.240 nan 0.000 0.441 343 L N 3.024 124.216 121.223 -0.053 0.000 2.276 343 L HA 0.636 4.976 4.340 0.000 0.000 0.286 343 L C 1.413 178.249 176.870 -0.055 0.000 1.061 343 L CA -0.299 54.517 54.840 -0.041 0.000 0.807 343 L CB 0.963 42.992 42.059 -0.050 0.000 1.177 343 L HN 1.008 nan 8.230 nan 0.000 0.429 344 A N 4.145 126.948 122.820 -0.027 0.000 2.072 344 A HA 0.108 4.428 4.320 0.000 0.000 0.216 344 A C 0.689 178.258 177.584 -0.026 0.000 1.156 344 A CA 0.880 52.902 52.037 -0.026 0.000 0.701 344 A CB -0.138 18.855 19.000 -0.011 0.000 0.816 344 A HN 0.741 nan 8.150 nan 0.000 0.458 345 K N 0.000 120.388 120.400 -0.021 0.000 2.780 345 K HA 0.000 4.320 4.320 0.000 0.000 0.191 345 K CA 0.000 56.277 56.287 -0.016 0.000 0.838 345 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 345 K HN 0.000 nan 8.250 nan 0.000 0.543