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 1ogp_1_A DATA FIRST_RESID 2 DATA SEQUENCE PGIRGPSEYS QEPPRHPSLK VNAKEPFNAE PPRSALVSSY VTPVDLFYKR DATA SEQUENCE NHGPIPIVDH LQSYSVTLTG LIQNPRKLFI KDIRSLPKYN VTATLQCAGN DATA SEQUENCE RRTAMSKVRN VRGVGWDVSA IGNAVWGGAK LADVLELVGI PKLTASTNLG DATA SEQUENCE ARHVEFVSVD RCKEENGGPY KASITLSQAT NPEADVLLAY EMNGETLNRD DATA SEQUENCE HGFPLRVVVP GVIGARSVKW LDSINVIAEE SQGFFMQKDY KMFPPSVNWD DATA SEQUENCE NINWSSRRPQ MDFPVQSAIC SVEDVQMVKP GKVSIKGYAV SGGGRGIERV DATA SEQUENCE DISLDGGKNW VEASRTQEPG KQYISEHSSS DKWAWVLFEA TIDVSQTTEV DATA SEQUENCE IAKAVDSAAN VQPENVESVW NLRGVLNTSW HRVLLRLG 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.325 177.300 0.042 0.000 1.155 2 P CA 0.000 63.103 63.100 0.005 0.000 0.800 2 P CB 0.000 31.705 31.700 0.008 0.000 0.726 3 G N 0.734 109.579 108.800 0.074 0.000 3.189 3 G HA2 0.446 4.406 3.960 0.000 0.000 0.225 3 G HA3 0.446 4.406 3.960 0.000 0.000 0.225 3 G C 0.161 175.159 174.900 0.163 0.000 1.159 3 G CA 0.076 45.262 45.100 0.143 0.000 0.763 3 G HN 0.507 nan 8.290 nan 0.000 0.549 4 I N -0.296 120.351 120.570 0.128 0.000 2.787 4 I HA 0.535 4.705 4.170 0.000 0.000 0.294 4 I C -1.363 174.787 176.117 0.056 0.000 1.365 4 I CA -1.406 59.960 61.300 0.110 0.000 1.029 4 I CB 2.104 40.212 38.000 0.181 0.000 1.313 4 I HN 0.182 nan 8.210 nan 0.000 0.431 5 R N 4.906 125.415 120.500 0.014 0.000 2.795 5 R HA 0.788 5.128 4.340 0.000 0.000 0.275 5 R C -1.086 175.169 176.300 -0.075 0.000 0.981 5 R CA -0.837 55.252 56.100 -0.019 0.000 0.917 5 R CB 1.911 32.202 30.300 -0.016 0.000 1.202 5 R HN 0.644 nan 8.270 nan 0.000 0.469 6 G N 2.862 111.613 108.800 -0.081 0.000 2.377 6 G HA2 0.461 4.422 3.960 0.000 0.000 0.316 6 G HA3 0.461 4.422 3.960 0.000 0.000 0.316 6 G C -2.510 172.311 174.900 -0.131 0.000 1.115 6 G CA -1.579 43.440 45.100 -0.134 0.000 0.952 6 G HN 0.401 nan 8.290 nan 0.000 0.441 7 P HA 0.166 nan 4.420 nan 0.000 0.274 7 P C 0.874 178.056 177.300 -0.196 0.000 1.246 7 P CA -0.430 62.572 63.100 -0.164 0.000 0.795 7 P CB 1.262 32.856 31.700 -0.177 0.000 1.006 8 S N -1.701 113.895 115.700 -0.174 0.000 2.539 8 S HA 0.218 4.688 4.470 0.000 0.000 0.221 8 S C 0.102 174.565 174.600 -0.229 0.000 0.987 8 S CA -0.162 57.938 58.200 -0.168 0.000 0.929 8 S CB -0.590 62.555 63.200 -0.092 0.000 0.832 8 S HN 0.539 nan 8.310 nan 0.000 0.492 9 E N -0.447 119.571 120.200 -0.303 0.000 2.445 9 E HA 0.442 4.792 4.350 0.000 0.000 0.279 9 E C -1.363 175.017 176.600 -0.366 0.000 1.018 9 E CA -1.033 55.189 56.400 -0.297 0.000 0.816 9 E CB -0.144 29.510 29.700 -0.077 0.000 1.356 9 E HN 0.116 nan 8.360 nan 0.000 0.462 10 Y N 0.363 120.662 120.300 -0.003 0.000 2.708 10 Y HA 0.212 4.762 4.550 0.000 0.000 0.287 10 Y C 1.491 177.385 175.900 -0.009 0.000 1.145 10 Y CA 0.228 58.327 58.100 -0.003 0.000 1.249 10 Y CB 0.529 38.998 38.460 0.016 0.000 1.152 10 Y HN 0.639 nan 8.280 nan 0.000 0.532 11 S N -0.848 114.894 115.700 0.070 0.000 2.461 11 S HA -0.096 4.374 4.470 0.000 0.000 0.228 11 S C 1.100 175.713 174.600 0.022 0.000 1.005 11 S CA 0.609 58.835 58.200 0.044 0.000 0.942 11 S CB -0.015 63.196 63.200 0.018 0.000 0.776 11 S HN 0.543 nan 8.310 nan 0.000 0.514 12 Q N 0.879 120.683 119.800 0.006 0.000 2.182 12 Q HA 0.281 4.621 4.340 0.000 0.000 0.270 12 Q C -0.797 175.197 176.000 -0.011 0.000 0.861 12 Q CA -0.270 55.527 55.803 -0.010 0.000 1.098 12 Q CB 0.578 29.301 28.738 -0.025 0.000 1.188 12 Q HN 0.482 nan 8.270 nan 0.000 0.464 13 E N 2.869 123.076 120.200 0.012 0.000 2.392 13 E HA 0.110 4.460 4.350 0.000 0.000 0.264 13 E C -1.982 174.596 176.600 -0.037 0.000 1.024 13 E CA -1.258 55.144 56.400 0.005 0.000 0.903 13 E CB 0.462 30.182 29.700 0.034 0.000 0.963 13 E HN 0.190 nan 8.360 nan 0.000 0.432 14 P HA 0.249 nan 4.420 nan 0.000 0.276 14 P C -2.476 174.760 177.300 -0.106 0.000 1.252 14 P CA -1.257 61.804 63.100 -0.064 0.000 0.802 14 P CB -0.163 31.511 31.700 -0.043 0.000 1.035 15 P HA 0.344 nan 4.420 nan 0.000 0.274 15 P C -0.592 176.645 177.300 -0.106 0.000 1.231 15 P CA -0.186 62.859 63.100 -0.091 0.000 0.790 15 P CB 0.848 32.517 31.700 -0.052 0.000 0.951 16 R N -0.641 119.796 120.500 -0.106 0.000 2.854 16 R HA 0.364 4.704 4.340 0.000 0.000 0.271 16 R C 0.182 176.539 176.300 0.096 0.000 0.994 16 R CA -0.798 55.284 56.100 -0.031 0.000 0.945 16 R CB 0.436 30.675 30.300 -0.102 0.000 1.194 16 R HN 0.550 nan 8.270 nan 0.000 0.476 17 H N 3.212 122.305 119.070 0.038 0.000 3.034 17 H HA -0.009 4.547 4.556 -0.000 0.000 0.324 17 H C -1.255 174.116 175.328 0.072 0.000 1.015 17 H CA -1.252 54.827 56.048 0.051 0.000 1.429 17 H CB 1.129 30.932 29.762 0.068 0.000 1.429 17 H HN 0.331 nan 8.280 nan 0.000 0.585 18 P HA -0.146 nan 4.420 nan 0.000 0.222 18 P C 1.307 178.524 177.300 -0.138 0.000 1.147 18 P CA 1.028 64.056 63.100 -0.120 0.000 0.790 18 P CB 0.112 31.730 31.700 -0.137 0.000 0.780 19 S N -1.464 114.062 115.700 -0.290 0.000 2.515 19 S HA -0.019 4.452 4.470 0.000 0.000 0.231 19 S C 0.902 175.523 174.600 0.034 0.000 0.987 19 S CA -0.020 58.110 58.200 -0.116 0.000 0.936 19 S CB -1.026 62.112 63.200 -0.102 0.000 0.766 19 S HN -0.102 nan 8.310 nan 0.000 0.528 20 L N 2.756 124.035 121.223 0.094 0.000 2.499 20 L HA 0.268 4.608 4.340 0.000 0.000 0.273 20 L C 0.480 177.410 176.870 0.100 0.000 1.195 20 L CA 0.379 55.311 54.840 0.154 0.000 0.882 20 L CB 0.083 42.294 42.059 0.253 0.000 1.133 20 L HN 0.324 nan 8.230 nan 0.000 0.483 21 K N 3.281 123.729 120.400 0.080 0.000 2.310 21 K HA 0.288 4.608 4.320 0.000 0.000 0.290 21 K C -1.015 175.563 176.600 -0.036 0.000 1.077 21 K CA -0.437 55.867 56.287 0.028 0.000 0.922 21 K CB 0.490 33.009 32.500 0.032 0.000 1.057 21 K HN 0.379 nan 8.250 nan 0.000 0.479 22 V N 5.675 125.545 119.914 -0.073 0.000 2.406 22 V HA 0.057 4.177 4.120 0.000 0.000 0.272 22 V C 0.544 176.491 176.094 -0.245 0.000 1.043 22 V CA -0.518 61.666 62.300 -0.193 0.000 0.915 22 V CB 1.104 32.868 31.823 -0.098 0.000 0.988 22 V HN 0.849 nan 8.190 nan 0.000 0.466 23 N N 3.155 121.623 118.700 -0.387 0.000 2.415 23 N HA 0.272 5.012 4.740 0.000 0.000 0.174 23 N C 0.293 175.581 175.510 -0.370 0.000 1.048 23 N CA 0.692 53.488 53.050 -0.424 0.000 0.895 23 N CB 0.935 38.981 38.487 -0.736 0.000 1.036 23 N HN 0.736 nan 8.380 nan 0.000 0.449 24 A N -0.101 122.491 122.820 -0.381 0.000 2.488 24 A HA 0.362 4.682 4.320 0.000 0.000 0.295 24 A C 0.533 177.963 177.584 -0.257 0.000 1.045 24 A CA -0.586 51.291 52.037 -0.267 0.000 0.703 24 A CB 1.725 20.592 19.000 -0.222 0.000 1.271 24 A HN -0.049 nan 8.150 nan 0.000 0.400 25 K N 0.681 120.997 120.400 -0.140 0.000 2.098 25 K HA 0.076 4.396 4.320 0.000 0.000 0.203 25 K C -0.244 176.321 176.600 -0.058 0.000 1.051 25 K CA 1.242 57.520 56.287 -0.016 0.000 0.957 25 K CB 0.119 32.617 32.500 -0.003 0.000 0.738 25 K HN 0.755 nan 8.250 nan 0.000 0.447 26 E N 1.834 121.898 120.200 -0.226 0.000 2.343 26 E HA 0.234 4.584 4.350 0.000 0.000 0.260 26 E C -2.561 173.819 176.600 -0.366 0.000 0.908 26 E CA -1.883 54.169 56.400 -0.581 0.000 0.814 26 E CB 1.896 31.070 29.700 -0.877 0.000 1.302 26 E HN 0.168 nan 8.360 nan 0.000 0.408 27 P HA 0.125 nan 4.420 nan 0.000 0.274 27 P C -0.610 176.709 177.300 0.031 0.000 1.256 27 P CA -0.506 62.581 63.100 -0.022 0.000 0.795 27 P CB 0.555 32.392 31.700 0.229 0.000 1.038 28 F N 1.870 121.829 119.950 0.014 0.000 2.471 28 F HA 0.227 4.754 4.527 0.000 0.000 0.365 28 F C 0.244 176.087 175.800 0.071 0.000 1.095 28 F CA 0.290 58.308 58.000 0.030 0.000 1.174 28 F CB -0.024 39.020 39.000 0.073 0.000 1.105 28 F HN 0.120 nan 8.300 nan 0.000 0.535 29 N N 5.401 123.805 118.700 -0.493 0.000 2.549 29 N HA 0.628 5.368 4.740 0.000 0.000 0.281 29 N C -1.438 173.742 175.510 -0.549 0.000 1.084 29 N CA -0.395 52.471 53.050 -0.306 0.000 0.862 29 N CB 1.793 40.139 38.487 -0.235 0.000 1.333 29 N HN 0.636 nan 8.380 nan 0.000 0.523 30 A N 1.722 124.419 122.820 -0.205 0.000 2.609 30 A HA 0.746 5.066 4.320 0.000 0.000 0.291 30 A C -1.365 176.407 177.584 0.314 0.000 1.096 30 A CA -0.703 51.263 52.037 -0.119 0.000 0.684 30 A CB 2.054 20.854 19.000 -0.333 0.000 1.282 30 A HN 0.618 nan 8.150 nan 0.000 0.412 31 E N 0.669 121.021 120.200 0.252 0.000 2.366 31 E HA 0.652 5.002 4.350 0.000 0.000 0.278 31 E C -3.151 173.568 176.600 0.198 0.000 0.923 31 E CA -1.994 54.584 56.400 0.295 0.000 0.761 31 E CB 2.773 32.681 29.700 0.347 0.000 1.231 31 E HN 0.368 nan 8.360 nan 0.000 0.443 32 P HA 0.205 nan 4.420 nan 0.000 0.274 32 P C -2.440 174.938 177.300 0.130 0.000 1.246 32 P CA -1.553 61.641 63.100 0.157 0.000 0.795 32 P CB -0.196 31.593 31.700 0.148 0.000 1.006 33 P HA 0.123 nan 4.420 nan 0.000 0.271 33 P C 1.164 178.525 177.300 0.100 0.000 1.220 33 P CA -0.022 63.136 63.100 0.096 0.000 0.768 33 P CB 0.540 32.287 31.700 0.078 0.000 0.848 34 R N 3.203 123.765 120.500 0.103 0.000 2.227 34 R HA -0.266 4.074 4.340 0.000 0.000 0.259 34 R C 1.896 178.246 176.300 0.083 0.000 1.139 34 R CA 2.894 59.060 56.100 0.109 0.000 0.969 34 R CB -0.767 29.596 30.300 0.105 0.000 0.903 34 R HN 0.621 nan 8.270 nan 0.000 0.452 35 S N -1.074 114.665 115.700 0.065 0.000 2.474 35 S HA -0.003 4.467 4.470 0.000 0.000 0.235 35 S C 1.800 176.428 174.600 0.047 0.000 0.997 35 S CA 0.815 59.041 58.200 0.044 0.000 0.949 35 S CB 0.235 63.458 63.200 0.039 0.000 0.766 35 S HN 0.504 nan 8.310 nan 0.000 0.517 36 A N 0.980 123.842 122.820 0.069 0.000 2.169 36 A HA 0.469 4.789 4.320 0.000 0.000 0.210 36 A C 1.899 179.536 177.584 0.089 0.000 1.168 36 A CA -0.065 52.018 52.037 0.077 0.000 0.813 36 A CB -0.462 18.597 19.000 0.098 0.000 0.861 36 A HN 0.460 nan 8.150 nan 0.000 0.481 37 L N -0.547 120.738 121.223 0.102 0.000 2.127 37 L HA -0.098 4.242 4.340 0.000 0.000 0.211 37 L C 1.592 178.545 176.870 0.139 0.000 1.089 37 L CA 1.558 56.484 54.840 0.144 0.000 0.757 37 L CB 0.097 42.259 42.059 0.171 0.000 0.899 37 L HN 0.257 nan 8.230 nan 0.000 0.434 38 V N -1.595 118.342 119.914 0.038 0.000 3.276 38 V HA 0.070 4.190 4.120 0.000 0.000 0.319 38 V C 1.744 177.805 176.094 -0.055 0.000 1.427 38 V CA 0.412 62.661 62.300 -0.085 0.000 1.102 38 V CB 0.890 32.618 31.823 -0.158 0.000 1.020 38 V HN 0.307 nan 8.190 nan 0.000 0.456 39 S N 0.443 116.150 115.700 0.011 0.000 2.436 39 S HA 0.036 4.506 4.470 0.000 0.000 0.228 39 S C 0.908 175.530 174.600 0.036 0.000 1.014 39 S CA 0.885 59.095 58.200 0.017 0.000 0.950 39 S CB 0.085 63.306 63.200 0.036 0.000 0.784 39 S HN 0.723 nan 8.310 nan 0.000 0.504 40 S N -0.524 115.219 115.700 0.073 0.000 2.546 40 S HA 0.500 4.970 4.470 0.000 0.000 0.274 40 S C 0.147 174.867 174.600 0.200 0.000 1.121 40 S CA -0.825 57.444 58.200 0.115 0.000 0.887 40 S CB 0.967 64.227 63.200 0.101 0.000 1.094 40 S HN 0.157 nan 8.310 nan 0.000 0.474 41 Y N 3.896 124.269 120.300 0.122 0.000 2.200 41 Y HA 0.244 4.794 4.550 -0.000 0.000 0.290 41 Y C 0.495 176.617 175.900 0.370 0.000 1.137 41 Y CA 1.310 59.543 58.100 0.222 0.000 1.163 41 Y CB -0.263 38.280 38.460 0.140 0.000 0.988 41 Y HN 0.519 nan 8.280 nan 0.000 0.518 42 V N 2.577 122.537 119.914 0.077 0.000 2.406 42 V HA 0.142 4.262 4.120 0.000 0.000 0.272 42 V C 0.059 176.184 176.094 0.051 0.000 1.043 42 V CA -0.510 61.767 62.300 -0.040 0.000 0.915 42 V CB 0.834 32.637 31.823 -0.034 0.000 0.988 42 V HN 0.197 nan 8.190 nan 0.000 0.466 43 T N 9.056 123.645 114.554 0.057 0.000 2.799 43 T HA 0.216 4.566 4.350 0.000 0.000 0.296 43 T C -2.345 172.423 174.700 0.114 0.000 0.947 43 T CA -0.678 61.498 62.100 0.127 0.000 1.141 43 T CB 0.727 69.667 68.868 0.119 0.000 0.891 43 T HN 0.451 nan 8.240 nan 0.000 0.533 44 P HA 0.140 nan 4.420 nan 0.000 0.271 44 P C 1.126 178.459 177.300 0.054 0.000 1.216 44 P CA -0.354 62.758 63.100 0.021 0.000 0.776 44 P CB 0.571 32.268 31.700 -0.005 0.000 0.881 45 V N 2.100 121.990 119.914 -0.040 0.000 2.317 45 V HA -0.290 3.830 4.120 0.000 0.000 0.251 45 V C 1.867 177.952 176.094 -0.015 0.000 1.065 45 V CA 2.149 64.401 62.300 -0.080 0.000 1.049 45 V CB -0.976 30.704 31.823 -0.238 0.000 0.651 45 V HN 0.588 nan 8.190 nan 0.000 0.450 46 D N -0.142 120.218 120.400 -0.065 0.000 2.149 46 D HA -0.152 4.488 4.640 0.000 0.000 0.194 46 D C 1.763 178.093 176.300 0.050 0.000 1.001 46 D CA 1.478 55.427 54.000 -0.085 0.000 0.849 46 D CB -0.092 40.533 40.800 -0.291 0.000 0.939 46 D HN 0.401 nan 8.370 nan 0.000 0.449 47 L N -1.042 120.239 121.223 0.096 0.000 2.640 47 L HA 0.166 4.506 4.340 0.000 0.000 0.230 47 L C 0.416 177.417 176.870 0.219 0.000 1.123 47 L CA -0.521 54.420 54.840 0.169 0.000 0.900 47 L CB 0.209 42.346 42.059 0.131 0.000 1.146 47 L HN -0.120 nan 8.230 nan 0.000 0.484 48 F N 1.606 121.627 119.950 0.119 0.000 2.456 48 F HA 0.162 4.689 4.527 -0.000 0.000 0.358 48 F C 0.716 176.590 175.800 0.123 0.000 1.095 48 F CA -1.120 56.952 58.000 0.121 0.000 1.216 48 F CB 0.332 39.422 39.000 0.150 0.000 1.125 48 F HN 0.005 nan 8.300 nan 0.000 0.549 49 Y N 2.903 123.161 120.300 -0.069 0.000 2.550 49 Y HA 0.374 4.924 4.550 -0.000 0.000 0.343 49 Y C -0.842 175.153 175.900 0.159 0.000 1.245 49 Y CA -0.988 57.135 58.100 0.038 0.000 1.462 49 Y CB 0.391 38.773 38.460 -0.129 0.000 1.340 49 Y HN 0.505 nan 8.280 nan 0.000 0.604 50 K N 3.449 123.941 120.400 0.153 0.000 2.413 50 K HA 0.445 4.765 4.320 0.000 0.000 0.257 50 K C -1.052 175.689 176.600 0.235 0.000 0.946 50 K CA -0.910 55.458 56.287 0.135 0.000 0.823 50 K CB 1.404 34.164 32.500 0.433 0.000 1.109 50 K HN 0.557 nan 8.250 nan 0.000 0.427 51 R N 3.450 124.003 120.500 0.089 0.000 2.502 51 R HA 0.392 4.732 4.340 0.000 0.000 0.298 51 R C -1.558 174.761 176.300 0.031 0.000 1.018 51 R CA -0.407 55.791 56.100 0.163 0.000 0.899 51 R CB 0.835 31.254 30.300 0.199 0.000 1.181 51 R HN 0.815 nan 8.270 nan 0.000 0.444 52 N N 2.438 121.171 118.700 0.056 0.000 2.235 52 N HA 0.229 4.969 4.740 0.000 0.000 0.293 52 N C -0.254 175.256 175.510 -0.001 0.000 1.083 52 N CA -0.539 52.563 53.050 0.086 0.000 0.801 52 N CB 1.801 40.452 38.487 0.273 0.000 1.559 52 N HN 0.576 nan 8.380 nan 0.000 0.472 53 H N -0.332 118.804 119.070 0.111 0.000 2.592 53 H HA 0.344 4.900 4.556 0.000 0.000 0.265 53 H C 1.012 176.468 175.328 0.213 0.000 0.955 53 H CA 0.223 56.361 56.048 0.150 0.000 1.175 53 H CB 0.894 30.710 29.762 0.091 0.000 1.433 53 H HN 0.652 nan 8.280 nan 0.000 0.537 54 G N -0.431 108.555 108.800 0.310 0.000 2.721 54 G HA2 0.353 4.313 3.960 0.000 0.000 0.296 54 G HA3 0.353 4.313 3.960 0.000 0.000 0.296 54 G C -2.907 172.121 174.900 0.214 0.000 1.383 54 G CA -1.568 43.685 45.100 0.254 0.000 0.788 54 G HN -0.249 nan 8.290 nan 0.000 0.500 55 P HA 0.257 nan 4.420 nan 0.000 0.269 55 P C -0.074 177.085 177.300 -0.235 0.000 1.209 55 P CA -0.314 62.666 63.100 -0.201 0.000 0.776 55 P CB 0.604 31.971 31.700 -0.555 0.000 0.876 56 I N 4.298 124.747 120.570 -0.202 0.000 2.452 56 I HA 0.153 4.323 4.170 0.000 0.000 0.287 56 I C -1.997 173.810 176.117 -0.517 0.000 1.079 56 I CA -2.792 58.253 61.300 -0.425 0.000 1.387 56 I CB -0.245 37.689 38.000 -0.110 0.000 1.404 56 I HN 0.153 nan 8.210 nan 0.000 0.522 57 P HA 0.181 nan 4.420 nan 0.000 0.267 57 P C -0.395 176.740 177.300 -0.275 0.000 1.200 57 P CA -0.083 62.673 63.100 -0.573 0.000 0.772 57 P CB 0.773 32.012 31.700 -0.769 0.000 0.855 58 I N 3.029 123.516 120.570 -0.138 0.000 2.406 58 I HA 0.277 4.447 4.170 0.000 0.000 0.290 58 I C -1.109 175.025 176.117 0.028 0.000 0.999 58 I CA -0.775 60.509 61.300 -0.027 0.000 1.124 58 I CB 1.555 39.538 38.000 -0.029 0.000 1.289 58 I HN -0.053 nan 8.210 nan 0.000 0.441 59 V N 8.311 128.288 119.914 0.104 0.000 2.364 59 V HA 0.202 4.322 4.120 0.000 0.000 0.272 59 V C 0.819 176.988 176.094 0.124 0.000 1.036 59 V CA -0.141 62.237 62.300 0.130 0.000 0.880 59 V CB 1.042 32.987 31.823 0.203 0.000 0.991 59 V HN 0.882 nan 8.190 nan 0.000 0.460 60 D N 3.170 123.637 120.400 0.112 0.000 2.183 60 D HA -0.091 4.549 4.640 0.000 0.000 0.205 60 D C 0.489 176.863 176.300 0.123 0.000 0.962 60 D CA 0.584 54.643 54.000 0.097 0.000 0.849 60 D CB 0.441 41.294 40.800 0.088 0.000 0.978 60 D HN 0.513 nan 8.370 nan 0.000 0.488 61 H N 0.382 119.503 119.070 0.084 0.000 3.021 61 H HA 0.164 4.720 4.556 0.000 0.000 0.293 61 H C 0.506 175.905 175.328 0.118 0.000 1.244 61 H CA -0.724 55.378 56.048 0.090 0.000 1.596 61 H CB 1.141 30.950 29.762 0.078 0.000 1.720 61 H HN -0.016 nan 8.280 nan 0.000 0.537 62 L N 3.054 124.474 121.223 0.329 0.000 2.012 62 L HA -0.087 4.253 4.340 0.000 0.000 0.210 62 L C 0.267 177.300 176.870 0.272 0.000 1.073 62 L CA 1.774 56.760 54.840 0.243 0.000 0.748 62 L CB -0.135 42.050 42.059 0.210 0.000 0.891 62 L HN 0.536 nan 8.230 nan 0.000 0.431 63 Q N -0.646 119.337 119.800 0.304 0.000 2.327 63 Q HA 0.378 4.718 4.340 0.000 0.000 0.254 63 Q C 1.116 177.185 176.000 0.115 0.000 0.952 63 Q CA 0.831 56.756 55.803 0.203 0.000 0.884 63 Q CB 0.902 29.717 28.738 0.128 0.000 1.224 63 Q HN 0.438 nan 8.270 nan 0.000 0.422 64 S N 0.189 116.013 115.700 0.206 0.000 1.895 64 S HA -0.267 4.203 4.470 0.000 0.000 0.245 64 S C -0.077 174.685 174.600 0.269 0.000 1.057 64 S CA 0.581 58.924 58.200 0.239 0.000 1.369 64 S CB -1.923 61.195 63.200 -0.137 0.000 1.690 64 S HN 0.718 nan 8.310 nan 0.000 0.555 65 Y N 4.236 124.616 120.300 0.134 0.000 2.511 65 Y HA 0.505 5.055 4.550 0.000 0.000 0.332 65 Y C 0.201 176.012 175.900 -0.148 0.000 1.177 65 Y CA 0.854 58.955 58.100 0.001 0.000 1.422 65 Y CB 0.847 39.287 38.460 -0.034 0.000 1.271 65 Y HN 0.908 nan 8.280 nan 0.000 0.550 66 S N 4.361 119.346 115.700 -1.193 0.000 2.570 66 S HA 0.695 5.165 4.470 0.000 0.000 0.270 66 S C -1.794 172.112 174.600 -1.157 0.000 1.149 66 S CA -1.049 56.387 58.200 -1.272 0.000 0.837 66 S CB 1.105 63.462 63.200 -1.405 0.000 1.124 66 S HN 0.595 nan 8.310 nan 0.000 0.465 67 V N 2.141 121.639 119.914 -0.693 0.000 2.407 67 V HA 0.503 4.623 4.120 0.000 0.000 0.278 67 V C 0.160 176.092 176.094 -0.270 0.000 1.037 67 V CA -0.422 61.669 62.300 -0.347 0.000 0.900 67 V CB 1.288 33.044 31.823 -0.112 0.000 0.983 67 V HN 0.995 nan 8.190 nan 0.000 0.459 68 T N 6.452 120.888 114.554 -0.197 0.000 2.744 68 T HA 0.531 4.881 4.350 0.000 0.000 0.291 68 T C -0.231 174.421 174.700 -0.080 0.000 0.957 68 T CA -0.216 61.798 62.100 -0.143 0.000 1.002 68 T CB 0.663 69.454 68.868 -0.128 0.000 0.919 68 T HN 0.322 nan 8.240 nan 0.000 0.468 69 L N 4.854 126.038 121.223 -0.064 0.000 2.268 69 L HA 0.368 4.708 4.340 0.000 0.000 0.289 69 L C 0.932 177.779 176.870 -0.039 0.000 1.064 69 L CA 0.083 54.900 54.840 -0.039 0.000 0.824 69 L CB 0.263 42.308 42.059 -0.024 0.000 1.202 69 L HN 0.791 nan 8.230 nan 0.000 0.433 70 T N -0.125 114.405 114.554 -0.041 0.000 2.718 70 T HA 0.924 5.274 4.350 0.000 0.000 0.267 70 T C 0.449 175.126 174.700 -0.039 0.000 0.957 70 T CA -0.330 61.748 62.100 -0.038 0.000 1.025 70 T CB 1.317 70.162 68.868 -0.039 0.000 1.355 70 T HN 0.796 nan 8.240 nan 0.000 0.572 71 G N 0.225 109.004 108.800 -0.036 0.000 2.553 71 G HA2 -0.107 3.853 3.960 0.000 0.000 0.242 71 G HA3 -0.107 3.853 3.960 0.000 0.000 0.242 71 G C -0.441 174.439 174.900 -0.033 0.000 1.277 71 G CA -0.416 44.663 45.100 -0.036 0.000 0.910 71 G HN 0.838 nan 8.290 nan 0.000 0.576 72 L N 0.437 121.639 121.223 -0.035 0.000 3.515 72 L HA 0.451 4.791 4.340 0.000 0.000 0.248 72 L C 0.576 177.429 176.870 -0.028 0.000 1.499 72 L CA 0.783 55.604 54.840 -0.032 0.000 1.101 72 L CB -1.628 40.408 42.059 -0.038 0.000 1.434 72 L HN 0.498 nan 8.230 nan 0.000 0.451 73 I N -0.970 119.586 120.570 -0.024 0.000 2.686 73 I HA 0.189 4.359 4.170 0.000 0.000 0.295 73 I C 1.014 177.123 176.117 -0.015 0.000 1.114 73 I CA -0.338 60.951 61.300 -0.019 0.000 1.038 73 I CB 2.062 40.050 38.000 -0.020 0.000 1.238 73 I HN 0.208 nan 8.210 nan 0.000 0.420 74 Q N 3.866 123.659 119.800 -0.011 0.000 2.014 74 Q HA -0.063 4.277 4.340 0.000 0.000 0.207 74 Q C -0.290 175.705 176.000 -0.007 0.000 0.993 74 Q CA 2.128 57.926 55.803 -0.008 0.000 0.850 74 Q CB -0.034 28.701 28.738 -0.004 0.000 0.916 74 Q HN 0.674 nan 8.270 nan 0.000 0.417 75 N N 0.602 119.298 118.700 -0.006 0.000 2.696 75 N HA 0.288 5.028 4.740 0.000 0.000 0.246 75 N C -2.759 172.747 175.510 -0.007 0.000 1.057 75 N CA -1.345 51.702 53.050 -0.004 0.000 0.867 75 N CB 1.656 40.143 38.487 0.000 0.000 1.141 75 N HN 0.047 nan 8.380 nan 0.000 0.517 76 P HA -0.079 nan 4.420 nan 0.000 0.243 76 P C 0.077 177.367 177.300 -0.016 0.000 1.134 76 P CA 0.369 63.459 63.100 -0.017 0.000 1.109 76 P CB 0.161 31.849 31.700 -0.020 0.000 1.140 77 R N 2.892 123.383 120.500 -0.014 0.000 2.574 77 R HA 0.448 4.788 4.340 0.000 0.000 0.266 77 R C 0.262 176.542 176.300 -0.034 0.000 1.157 77 R CA -0.493 55.601 56.100 -0.009 0.000 1.187 77 R CB 0.709 31.010 30.300 0.002 0.000 1.179 77 R HN 0.227 nan 8.270 nan 0.000 0.600 78 K N 1.181 121.560 120.400 -0.035 0.000 2.601 78 K HA 0.316 4.636 4.320 0.000 0.000 0.249 78 K C -1.562 174.954 176.600 -0.140 0.000 0.966 78 K CA -0.345 55.870 56.287 -0.119 0.000 0.827 78 K CB 0.943 33.372 32.500 -0.118 0.000 1.178 78 K HN 0.362 nan 8.250 nan 0.000 0.437 79 L N 5.660 126.748 121.223 -0.225 0.000 2.280 79 L HA 0.490 4.830 4.340 0.000 0.000 0.287 79 L C -0.620 176.071 176.870 -0.299 0.000 1.023 79 L CA -0.917 53.841 54.840 -0.137 0.000 0.819 79 L CB 0.622 42.647 42.059 -0.057 0.000 1.212 79 L HN 0.576 nan 8.230 nan 0.000 0.420 80 F N 2.489 122.420 119.950 -0.031 0.000 2.378 80 F HA 0.177 4.704 4.527 0.000 0.000 0.319 80 F C 1.452 177.278 175.800 0.042 0.000 1.155 80 F CA -0.318 57.678 58.000 -0.008 0.000 1.157 80 F CB 0.690 39.685 39.000 -0.008 0.000 1.252 80 F HN 0.356 nan 8.300 nan 0.000 0.550 81 I N 1.288 122.033 120.570 0.293 0.000 2.361 81 I HA -0.241 3.929 4.170 0.000 0.000 0.251 81 I C 2.286 178.432 176.117 0.048 0.000 1.133 81 I CA 1.434 62.834 61.300 0.167 0.000 1.413 81 I CB -0.580 37.513 38.000 0.155 0.000 1.073 81 I HN 0.667 nan 8.210 nan 0.000 0.424 82 K N 0.700 121.158 120.400 0.096 0.000 2.044 82 K HA -0.243 4.077 4.320 0.000 0.000 0.210 82 K C 1.701 178.317 176.600 0.026 0.000 1.049 82 K CA 1.964 58.274 56.287 0.037 0.000 0.927 82 K CB -0.088 32.444 32.500 0.052 0.000 0.713 82 K HN 0.320 nan 8.250 nan 0.000 0.443 83 D N 0.580 121.029 120.400 0.082 0.000 2.117 83 D HA -0.153 4.487 4.640 0.000 0.000 0.197 83 D C 1.978 178.307 176.300 0.048 0.000 0.987 83 D CA 1.064 55.108 54.000 0.074 0.000 0.829 83 D CB 0.036 40.905 40.800 0.114 0.000 0.961 83 D HN 0.249 nan 8.370 nan 0.000 0.460 84 I N 0.843 121.435 120.570 0.037 0.000 2.252 84 I HA -0.160 4.010 4.170 0.000 0.000 0.245 84 I C 2.316 178.426 176.117 -0.010 0.000 1.102 84 I CA 0.887 62.216 61.300 0.048 0.000 1.385 84 I CB -0.728 37.323 38.000 0.085 0.000 1.064 84 I HN -0.072 nan 8.210 nan 0.000 0.414 85 R N 0.845 121.219 120.500 -0.209 0.000 2.237 85 R HA -0.080 4.260 4.340 0.000 0.000 0.219 85 R C 2.309 178.572 176.300 -0.062 0.000 1.080 85 R CA 1.307 57.219 56.100 -0.313 0.000 0.995 85 R CB -0.118 29.944 30.300 -0.397 0.000 0.875 85 R HN 0.461 nan 8.270 nan 0.000 0.462 86 S N -0.364 115.327 115.700 -0.014 0.000 2.501 86 S HA 0.053 4.523 4.470 0.000 0.000 0.220 86 S C 0.817 175.446 174.600 0.048 0.000 0.997 86 S CA -0.107 58.104 58.200 0.019 0.000 0.919 86 S CB 0.107 63.319 63.200 0.019 0.000 0.778 86 S HN -0.035 nan 8.310 nan 0.000 0.523 87 L N 2.693 123.961 121.223 0.076 0.000 2.472 87 L HA 0.455 4.795 4.340 0.000 0.000 0.260 87 L C -2.284 174.653 176.870 0.113 0.000 1.209 87 L CA -2.051 52.850 54.840 0.101 0.000 0.817 87 L CB -0.539 41.600 42.059 0.133 0.000 1.106 87 L HN 0.073 nan 8.230 nan 0.000 0.479 88 P HA 0.064 nan 4.420 nan 0.000 0.266 88 P C -0.696 176.651 177.300 0.077 0.000 1.215 88 P CA -0.065 63.066 63.100 0.052 0.000 0.763 88 P CB 0.212 31.935 31.700 0.040 0.000 0.806 89 K N 3.555 123.962 120.400 0.012 0.000 2.322 89 K HA 0.223 4.543 4.320 0.000 0.000 0.283 89 K C -0.944 175.568 176.600 -0.146 0.000 1.042 89 K CA -0.121 56.196 56.287 0.050 0.000 0.958 89 K CB 0.159 32.714 32.500 0.091 0.000 0.984 89 K HN 0.317 nan 8.250 nan 0.000 0.473 90 Y N 1.982 122.303 120.300 0.035 0.000 2.485 90 Y HA 0.284 4.834 4.550 0.000 0.000 0.345 90 Y C -0.448 175.456 175.900 0.008 0.000 0.998 90 Y CA -0.859 57.258 58.100 0.029 0.000 1.059 90 Y CB 2.083 40.564 38.460 0.036 0.000 1.234 90 Y HN 0.596 nan 8.280 nan 0.000 0.461 91 N N 1.326 120.146 118.700 0.200 0.000 2.476 91 N HA 0.574 5.314 4.740 0.000 0.000 0.257 91 N C -1.778 173.837 175.510 0.174 0.000 0.970 91 N CA -0.481 52.646 53.050 0.129 0.000 0.938 91 N CB 1.532 40.062 38.487 0.072 0.000 1.144 91 N HN 0.193 nan 8.380 nan 0.000 0.500 92 V N 1.522 121.542 119.914 0.178 0.000 2.448 92 V HA 0.404 4.524 4.120 0.000 0.000 0.295 92 V C 0.239 176.478 176.094 0.243 0.000 1.025 92 V CA -0.713 61.721 62.300 0.223 0.000 0.859 92 V CB 1.669 33.598 31.823 0.176 0.000 0.988 92 V HN 0.538 nan 8.190 nan 0.000 0.431 93 T N 4.452 119.159 114.554 0.256 0.000 2.743 93 T HA 0.697 5.047 4.350 0.000 0.000 0.293 93 T C 0.044 174.936 174.700 0.319 0.000 0.945 93 T CA -0.053 62.178 62.100 0.219 0.000 1.030 93 T CB 1.036 70.036 68.868 0.220 0.000 0.912 93 T HN 1.082 nan 8.240 nan 0.000 0.483 94 A N 3.050 126.053 122.820 0.305 0.000 2.513 94 A HA 0.617 4.937 4.320 0.000 0.000 0.296 94 A C -0.060 177.687 177.584 0.273 0.000 1.052 94 A CA -0.855 51.381 52.037 0.332 0.000 0.714 94 A CB 1.210 20.342 19.000 0.221 0.000 1.279 94 A HN 0.599 nan 8.150 nan 0.000 0.397 95 T N 3.113 117.745 114.554 0.130 0.000 2.780 95 T HA 0.467 4.817 4.350 0.000 0.000 0.294 95 T C -0.041 174.688 174.700 0.048 0.000 0.949 95 T CA 0.168 62.248 62.100 -0.034 0.000 1.074 95 T CB 0.090 68.840 68.868 -0.196 0.000 0.910 95 T HN 0.434 nan 8.240 nan 0.000 0.501 96 L N 4.009 125.280 121.223 0.080 0.000 2.257 96 L HA 0.429 4.769 4.340 0.000 0.000 0.290 96 L C 0.342 177.146 176.870 -0.110 0.000 1.044 96 L CA -0.427 54.437 54.840 0.039 0.000 0.810 96 L CB 1.163 43.352 42.059 0.216 0.000 1.193 96 L HN 0.542 nan 8.230 nan 0.000 0.425 97 Q N 3.294 122.912 119.800 -0.303 0.000 2.331 97 Q HA 0.244 4.584 4.340 0.000 0.000 0.267 97 Q C -1.101 174.570 176.000 -0.548 0.000 1.006 97 Q CA -0.605 54.878 55.803 -0.533 0.000 0.818 97 Q CB 2.355 30.709 28.738 -0.640 0.000 1.276 97 Q HN 0.737 nan 8.270 nan 0.000 0.450 98 C N 3.176 122.083 119.300 -0.656 0.000 2.593 98 C HA 0.471 4.931 4.460 0.000 0.000 0.409 98 C C 1.762 176.483 174.990 -0.447 0.000 1.304 98 C CA 0.351 59.044 59.018 -0.541 0.000 2.007 98 C CB -0.268 27.006 27.740 -0.776 0.000 2.614 98 C HN 0.998 nan 8.230 nan 0.000 0.585 99 A N 4.270 126.943 122.820 -0.246 0.000 2.070 99 A HA 0.054 4.374 4.320 0.000 0.000 0.220 99 A C 2.110 179.650 177.584 -0.075 0.000 1.159 99 A CA 1.915 53.891 52.037 -0.102 0.000 0.656 99 A CB -0.812 18.274 19.000 0.145 0.000 0.800 99 A HN 1.307 nan 8.150 nan 0.000 0.453 100 G N -0.350 108.367 108.800 -0.137 0.000 2.534 100 G HA2 -0.098 3.862 3.960 0.000 0.000 0.217 100 G HA3 -0.098 3.862 3.960 0.000 0.000 0.217 100 G C 0.713 175.446 174.900 -0.278 0.000 1.128 100 G CA 0.297 45.309 45.100 -0.146 0.000 0.784 100 G HN 0.540 nan 8.290 nan 0.000 0.542 101 N N 0.783 119.210 118.700 -0.455 0.000 2.219 101 N HA -0.082 4.658 4.740 0.000 0.000 0.263 101 N C 0.986 176.446 175.510 -0.083 0.000 1.269 101 N CA 0.403 53.259 53.050 -0.324 0.000 0.831 101 N CB -0.061 38.222 38.487 -0.341 0.000 1.059 101 N HN 0.347 nan 8.380 nan 0.000 0.475 102 R N 0.049 120.558 120.500 0.015 0.000 3.875 102 R HA -0.281 4.059 4.340 0.000 0.000 0.321 102 R C 1.205 177.543 176.300 0.064 0.000 1.196 102 R CA 1.106 57.231 56.100 0.041 0.000 0.868 102 R CB -1.443 28.858 30.300 0.000 0.000 1.333 102 R HN 0.730 nan 8.270 nan 0.000 0.522 103 R N 0.454 121.028 120.500 0.123 0.000 2.092 103 R HA -0.083 4.257 4.340 0.000 0.000 0.231 103 R C 1.441 177.799 176.300 0.097 0.000 1.119 103 R CA 1.974 58.141 56.100 0.112 0.000 0.970 103 R CB -0.112 30.307 30.300 0.198 0.000 0.864 103 R HN 0.202 nan 8.270 nan 0.000 0.440 104 T N 0.618 115.237 114.554 0.110 0.000 2.720 104 T HA -0.118 4.232 4.350 0.000 0.000 0.268 104 T C 1.750 176.497 174.700 0.078 0.000 1.037 104 T CA 1.512 63.659 62.100 0.079 0.000 1.144 104 T CB -0.256 68.650 68.868 0.062 0.000 0.864 104 T HN 0.508 nan 8.240 nan 0.000 0.444 105 A N 0.841 123.703 122.820 0.070 0.000 2.015 105 A HA 0.085 4.405 4.320 0.000 0.000 0.219 105 A C 2.216 179.857 177.584 0.096 0.000 1.163 105 A CA 1.288 53.368 52.037 0.071 0.000 0.646 105 A CB -0.599 18.428 19.000 0.044 0.000 0.806 105 A HN 0.545 nan 8.150 nan 0.000 0.448 106 M N -1.081 118.575 119.600 0.093 0.000 2.254 106 M HA -0.066 4.414 4.480 0.000 0.000 0.265 106 M C 2.192 178.630 176.300 0.229 0.000 1.066 106 M CA 1.692 57.072 55.300 0.133 0.000 1.123 106 M CB -0.022 32.586 32.600 0.013 0.000 1.388 106 M HN 0.402 nan 8.290 nan 0.000 0.425 107 S N 0.470 116.271 115.700 0.169 0.000 2.357 107 S HA -0.111 4.359 4.470 0.000 0.000 0.221 107 S C 1.806 176.518 174.600 0.185 0.000 1.031 107 S CA 1.206 59.527 58.200 0.201 0.000 0.982 107 S CB -0.132 63.146 63.200 0.129 0.000 0.853 107 S HN 0.487 nan 8.310 nan 0.000 0.458 108 K N 0.268 120.748 120.400 0.133 0.000 2.189 108 K HA -0.124 4.196 4.320 0.000 0.000 0.207 108 K C 1.841 178.502 176.600 0.102 0.000 1.046 108 K CA 1.673 58.021 56.287 0.102 0.000 0.928 108 K CB -0.248 32.302 32.500 0.084 0.000 0.720 108 K HN 0.287 nan 8.250 nan 0.000 0.458 109 V N -0.367 119.629 119.914 0.136 0.000 2.446 109 V HA -0.031 4.089 4.120 0.000 0.000 0.244 109 V C 0.807 176.937 176.094 0.059 0.000 1.039 109 V CA 0.800 63.159 62.300 0.099 0.000 1.045 109 V CB -0.135 31.762 31.823 0.124 0.000 0.681 109 V HN 0.209 nan 8.190 nan 0.000 0.459 110 R N 0.251 120.848 120.500 0.163 0.000 2.522 110 R HA 0.277 4.617 4.340 0.000 0.000 0.273 110 R C -0.796 175.748 176.300 0.406 0.000 1.133 110 R CA -0.498 55.646 56.100 0.073 0.000 0.969 110 R CB 1.319 31.343 30.300 -0.461 0.000 1.235 110 R HN 0.348 nan 8.270 nan 0.000 0.433 111 N N 1.864 120.727 118.700 0.272 0.000 2.454 111 N HA 0.114 4.854 4.740 0.000 0.000 0.260 111 N C -0.724 175.024 175.510 0.396 0.000 1.218 111 N CA -0.035 53.183 53.050 0.281 0.000 0.904 111 N CB 1.015 39.610 38.487 0.180 0.000 1.065 111 N HN 0.294 nan 8.380 nan 0.000 0.462 112 V N 2.738 122.825 119.914 0.288 0.000 2.555 112 V HA 0.540 4.660 4.120 0.000 0.000 0.302 112 V C -0.219 175.992 176.094 0.196 0.000 1.038 112 V CA -1.015 61.427 62.300 0.237 0.000 0.887 112 V CB 1.348 33.211 31.823 0.066 0.000 0.991 112 V HN 0.660 nan 8.190 nan 0.000 0.434 113 R N 4.210 124.860 120.500 0.250 0.000 2.449 113 R HA 0.634 4.974 4.340 0.000 0.000 0.296 113 R C 0.499 176.903 176.300 0.174 0.000 1.047 113 R CA 0.738 56.949 56.100 0.186 0.000 1.018 113 R CB 0.720 31.132 30.300 0.186 0.000 0.962 113 R HN 1.406 nan 8.270 nan 0.000 0.428 114 G N 0.756 109.625 108.800 0.114 0.000 2.361 114 G HA2 -0.031 3.929 3.960 0.000 0.000 0.305 114 G HA3 -0.031 3.929 3.960 0.000 0.000 0.305 114 G C -1.137 173.785 174.900 0.036 0.000 1.367 114 G CA -1.158 44.007 45.100 0.108 0.000 0.951 114 G HN 0.364 nan 8.290 nan 0.000 0.615 115 V N 0.760 120.676 119.914 0.004 0.000 2.673 115 V HA 0.450 4.570 4.120 0.000 0.000 0.303 115 V C 1.627 177.562 176.094 -0.265 0.000 1.046 115 V CA 0.831 63.022 62.300 -0.182 0.000 1.126 115 V CB 1.002 32.664 31.823 -0.268 0.000 0.934 115 V HN 1.426 nan 8.190 nan 0.000 0.487 116 G N 3.810 112.405 108.800 -0.342 0.000 2.403 116 G HA2 0.412 4.372 3.960 0.000 0.000 0.259 116 G HA3 0.412 4.372 3.960 0.000 0.000 0.259 116 G C -1.240 173.354 174.900 -0.511 0.000 1.244 116 G CA -0.312 44.627 45.100 -0.268 0.000 0.849 116 G HN 0.697 nan 8.290 nan 0.000 0.532 117 W N 1.022 122.309 121.300 -0.020 0.000 2.998 117 W HA 0.400 5.060 4.660 -0.000 0.000 0.335 117 W C -0.021 176.482 176.519 -0.027 0.000 1.110 117 W CA -0.691 56.633 57.345 -0.035 0.000 1.230 117 W CB 2.084 31.509 29.460 -0.058 0.000 1.405 117 W HN 0.634 nan 8.180 nan 0.000 0.493 118 D N 0.078 120.621 120.400 0.239 0.000 2.279 118 D HA 0.150 4.790 4.640 0.000 0.000 0.285 118 D C 0.808 177.187 176.300 0.131 0.000 1.167 118 D CA 0.142 54.228 54.000 0.143 0.000 1.064 118 D CB 0.541 41.409 40.800 0.113 0.000 1.108 118 D HN 0.104 nan 8.370 nan 0.000 0.428 119 V N -0.340 119.646 119.914 0.119 0.000 3.528 119 V HA 0.183 4.303 4.120 0.000 0.000 0.294 119 V C 0.580 176.792 176.094 0.197 0.000 1.404 119 V CA 0.437 62.816 62.300 0.133 0.000 1.065 119 V CB 0.521 32.414 31.823 0.117 0.000 0.904 119 V HN 0.337 nan 8.190 nan 0.000 0.435 120 S N 1.082 116.846 115.700 0.107 0.000 2.601 120 S HA 0.366 4.836 4.470 0.000 0.000 0.244 120 S C 0.984 175.473 174.600 -0.184 0.000 1.001 120 S CA 0.370 58.585 58.200 0.024 0.000 0.984 120 S CB 0.763 64.022 63.200 0.098 0.000 0.842 120 S HN 0.439 nan 8.310 nan 0.000 0.474 121 A N 2.065 124.654 122.820 -0.384 0.000 3.077 121 A HA 0.632 4.952 4.320 0.000 0.000 0.255 121 A C 0.077 176.807 177.584 -1.423 0.000 1.728 121 A CA -0.065 51.350 52.037 -1.038 0.000 1.383 121 A CB -0.663 17.566 19.000 -1.285 0.000 1.097 121 A HN 0.607 nan 8.150 nan 0.000 0.634 122 I N -0.868 119.018 120.570 -1.140 0.000 2.771 122 I HA 0.610 4.780 4.170 0.000 0.000 0.291 122 I C -0.546 175.145 176.117 -0.710 0.000 1.527 122 I CA -0.298 60.489 61.300 -0.855 0.000 1.024 122 I CB 2.060 39.632 38.000 -0.713 0.000 1.388 122 I HN 0.394 nan 8.210 nan 0.000 0.447 123 G N 3.669 111.951 108.800 -0.862 0.000 2.742 123 G HA2 0.411 4.371 3.960 0.000 0.000 0.296 123 G HA3 0.411 4.371 3.960 0.000 0.000 0.296 123 G C -2.373 172.024 174.900 -0.838 0.000 1.436 123 G CA -0.668 43.673 45.100 -1.266 0.000 0.928 123 G HN 0.624 nan 8.290 nan 0.000 0.520 124 N N -0.227 118.035 118.700 -0.731 0.000 2.372 124 N HA 0.785 5.525 4.740 0.000 0.000 0.285 124 N C -0.211 175.226 175.510 -0.122 0.000 1.008 124 N CA -0.023 52.716 53.050 -0.519 0.000 0.880 124 N CB 1.869 39.722 38.487 -1.057 0.000 1.239 124 N HN 0.915 nan 8.380 nan 0.000 0.484 125 A N 1.901 124.634 122.820 -0.145 0.000 2.569 125 A HA 0.637 4.957 4.320 0.000 0.000 0.290 125 A C -1.382 175.854 177.584 -0.581 0.000 1.136 125 A CA -0.601 51.150 52.037 -0.476 0.000 0.710 125 A CB 1.197 19.643 19.000 -0.923 0.000 1.303 125 A HN 0.379 nan 8.150 nan 0.000 0.413 126 V N 0.772 120.339 119.914 -0.578 0.000 2.364 126 V HA 0.292 4.412 4.120 0.000 0.000 0.272 126 V C -1.096 174.688 176.094 -0.517 0.000 1.036 126 V CA 0.054 62.132 62.300 -0.371 0.000 0.880 126 V CB 0.120 31.837 31.823 -0.176 0.000 0.991 126 V HN 0.721 nan 8.190 nan 0.000 0.460 127 W N 2.868 124.109 121.300 -0.099 0.000 2.391 127 W HA 0.676 5.336 4.660 0.000 0.000 0.311 127 W C 0.624 177.057 176.519 -0.144 0.000 1.087 127 W CA -0.566 56.688 57.345 -0.152 0.000 1.209 127 W CB 1.707 31.061 29.460 -0.177 0.000 1.273 127 W HN 0.670 nan 8.180 nan 0.000 0.482 128 G N 1.431 110.216 108.800 -0.027 0.000 2.370 128 G HA2 0.681 4.641 3.960 0.000 0.000 0.317 128 G HA3 0.681 4.641 3.960 0.000 0.000 0.317 128 G C -0.376 174.253 174.900 -0.452 0.000 1.162 128 G CA -0.145 44.864 45.100 -0.153 0.000 0.922 128 G HN 0.791 nan 8.290 nan 0.000 0.454 129 G N -0.018 108.540 108.800 -0.404 0.000 2.450 129 G HA2 0.695 4.655 3.960 0.000 0.000 0.273 129 G HA3 0.695 4.655 3.960 0.000 0.000 0.273 129 G C -1.032 173.842 174.900 -0.044 0.000 1.221 129 G CA 0.173 44.875 45.100 -0.663 0.000 0.900 129 G HN 1.374 nan 8.290 nan 0.000 0.483 130 A N -0.024 122.864 122.820 0.114 0.000 2.301 130 A HA 0.717 5.037 4.320 0.000 0.000 0.312 130 A C 0.190 177.838 177.584 0.107 0.000 1.182 130 A CA -0.346 51.815 52.037 0.207 0.000 0.826 130 A CB 0.575 19.722 19.000 0.245 0.000 1.134 130 A HN 0.507 nan 8.150 nan 0.000 0.501 131 K N 1.865 122.332 120.400 0.112 0.000 2.412 131 K HA 0.092 4.412 4.320 0.000 0.000 0.281 131 K C 0.925 177.530 176.600 0.008 0.000 1.027 131 K CA -0.237 56.032 56.287 -0.029 0.000 0.989 131 K CB 0.698 33.101 32.500 -0.161 0.000 0.935 131 K HN 0.739 nan 8.250 nan 0.000 0.475 132 L N 3.103 124.314 121.223 -0.020 0.000 2.131 132 L HA -0.214 4.126 4.340 0.000 0.000 0.210 132 L C 2.000 178.887 176.870 0.030 0.000 1.092 132 L CA 1.638 56.492 54.840 0.023 0.000 0.759 132 L CB -0.360 41.721 42.059 0.036 0.000 0.903 132 L HN 0.877 nan 8.230 nan 0.000 0.435 133 A N -0.274 122.549 122.820 0.004 0.000 1.940 133 A HA -0.252 4.068 4.320 0.000 0.000 0.219 133 A C 1.830 179.432 177.584 0.030 0.000 1.176 133 A CA 1.924 53.969 52.037 0.012 0.000 0.631 133 A CB -0.521 18.476 19.000 -0.004 0.000 0.814 133 A HN 0.461 nan 8.150 nan 0.000 0.446 134 D N -0.163 120.262 120.400 0.041 0.000 2.097 134 D HA -0.114 4.526 4.640 0.000 0.000 0.195 134 D C 2.076 178.413 176.300 0.061 0.000 0.989 134 D CA 1.588 55.628 54.000 0.066 0.000 0.827 134 D CB -0.495 40.369 40.800 0.106 0.000 0.966 134 D HN 0.225 nan 8.370 nan 0.000 0.456 135 V N 1.079 121.030 119.914 0.062 0.000 2.490 135 V HA -0.200 3.920 4.120 0.000 0.000 0.250 135 V C 2.541 178.661 176.094 0.044 0.000 1.061 135 V CA 1.118 63.452 62.300 0.058 0.000 1.064 135 V CB -0.369 31.494 31.823 0.065 0.000 0.670 135 V HN 0.194 nan 8.190 nan 0.000 0.461 136 L N -0.608 120.639 121.223 0.040 0.000 2.209 136 L HA -0.066 4.274 4.340 0.000 0.000 0.207 136 L C 2.500 179.384 176.870 0.023 0.000 1.094 136 L CA 1.154 56.010 54.840 0.028 0.000 0.790 136 L CB -0.456 41.617 42.059 0.024 0.000 0.932 136 L HN 0.338 nan 8.230 nan 0.000 0.447 137 E N 0.709 120.926 120.200 0.028 0.000 2.070 137 E HA -0.301 4.049 4.350 0.000 0.000 0.197 137 E C 2.151 178.767 176.600 0.027 0.000 1.004 137 E CA 1.398 57.815 56.400 0.028 0.000 0.805 137 E CB -0.077 29.643 29.700 0.034 0.000 0.744 137 E HN 0.196 nan 8.360 nan 0.000 0.451 138 L N 0.005 121.248 121.223 0.032 0.000 2.197 138 L HA -0.159 4.181 4.340 0.000 0.000 0.215 138 L C 1.533 178.416 176.870 0.022 0.000 1.095 138 L CA 1.355 56.214 54.840 0.031 0.000 0.764 138 L CB 0.075 42.156 42.059 0.037 0.000 0.897 138 L HN 0.110 nan 8.230 nan 0.000 0.436 139 V N -1.511 118.414 119.914 0.018 0.000 3.214 139 V HA 0.513 4.633 4.120 0.000 0.000 0.330 139 V C 1.316 177.414 176.094 0.007 0.000 1.403 139 V CA 0.431 62.737 62.300 0.010 0.000 1.143 139 V CB -0.208 31.619 31.823 0.006 0.000 1.098 139 V HN 0.484 nan 8.190 nan 0.000 0.463 140 G N 1.160 109.966 108.800 0.010 0.000 2.159 140 G HA2 -0.197 3.763 3.960 0.000 0.000 0.227 140 G HA3 -0.197 3.763 3.960 0.000 0.000 0.227 140 G C -0.057 174.847 174.900 0.005 0.000 0.986 140 G CA -0.153 44.952 45.100 0.007 0.000 0.651 140 G HN 0.474 nan 8.290 nan 0.000 0.523 141 I N 2.765 123.340 120.570 0.007 0.000 2.330 141 I HA 0.305 4.475 4.170 0.000 0.000 0.286 141 I C -1.943 174.181 176.117 0.011 0.000 1.025 141 I CA -2.365 58.939 61.300 0.006 0.000 1.197 141 I CB 1.688 39.689 38.000 0.002 0.000 1.358 141 I HN -0.115 nan 8.210 nan 0.000 0.467 142 P HA 0.141 nan 4.420 nan 0.000 0.272 142 P C -0.657 176.652 177.300 0.015 0.000 1.240 142 P CA -0.518 62.590 63.100 0.014 0.000 0.791 142 P CB 0.580 32.287 31.700 0.013 0.000 0.978 143 K N 1.101 121.512 120.400 0.019 0.000 2.380 143 K HA 0.102 4.422 4.320 0.000 0.000 0.267 143 K C 0.597 177.207 176.600 0.017 0.000 0.990 143 K CA -0.108 56.191 56.287 0.019 0.000 0.946 143 K CB -0.299 32.215 32.500 0.023 0.000 0.937 143 K HN 0.408 nan 8.250 nan 0.000 0.491 144 L N 0.087 121.320 121.223 0.017 0.000 4.232 144 L HA -0.243 4.097 4.340 0.000 0.000 0.415 144 L C -0.312 176.566 176.870 0.014 0.000 1.168 144 L CA 0.315 55.166 54.840 0.017 0.000 0.966 144 L CB -2.120 39.950 42.059 0.018 0.000 2.052 144 L HN 0.730 nan 8.230 nan 0.000 0.887 145 T N -0.866 113.695 114.554 0.012 0.000 2.817 145 T HA 0.522 4.872 4.350 0.000 0.000 0.293 145 T C 1.116 175.821 174.700 0.009 0.000 0.964 145 T CA 0.214 62.319 62.100 0.008 0.000 1.085 145 T CB 1.955 70.826 68.868 0.005 0.000 0.921 145 T HN 0.339 nan 8.240 nan 0.000 0.502 146 A N 2.918 125.741 122.820 0.005 0.000 1.973 146 A HA 0.458 4.778 4.320 0.000 0.000 0.210 146 A C 1.163 178.743 177.584 -0.008 0.000 1.200 146 A CA 0.337 52.377 52.037 0.006 0.000 0.707 146 A CB 0.104 19.108 19.000 0.007 0.000 0.862 146 A HN 0.863 nan 8.150 nan 0.000 0.461 147 S N -1.300 114.391 115.700 -0.014 0.000 2.570 147 S HA 0.599 5.069 4.470 0.000 0.000 0.270 147 S C -0.515 174.072 174.600 -0.022 0.000 1.149 147 S CA 0.183 58.366 58.200 -0.028 0.000 0.837 147 S CB 1.245 64.422 63.200 -0.038 0.000 1.124 147 S HN 0.802 nan 8.310 nan 0.000 0.465 148 T N -0.293 114.244 114.554 -0.028 0.000 2.942 148 T HA 0.450 4.800 4.350 0.000 0.000 0.289 148 T C 1.253 175.940 174.700 -0.023 0.000 1.044 148 T CA -0.419 61.668 62.100 -0.021 0.000 1.023 148 T CB 1.132 69.987 68.868 -0.021 0.000 1.123 148 T HN 0.748 nan 8.240 nan 0.000 0.512 149 N N 1.269 119.958 118.700 -0.017 0.000 2.192 149 N HA -0.140 4.600 4.740 0.000 0.000 0.188 149 N C 1.472 176.970 175.510 -0.019 0.000 1.013 149 N CA 1.317 54.357 53.050 -0.016 0.000 0.863 149 N CB -0.862 37.618 38.487 -0.012 0.000 0.990 149 N HN 0.710 nan 8.380 nan 0.000 0.430 150 L N -0.927 120.284 121.223 -0.021 0.000 2.622 150 L HA 0.120 4.460 4.340 0.000 0.000 0.233 150 L C 1.387 178.239 176.870 -0.031 0.000 1.156 150 L CA 0.677 55.503 54.840 -0.024 0.000 0.866 150 L CB -0.675 41.371 42.059 -0.023 0.000 0.980 150 L HN 0.542 nan 8.230 nan 0.000 0.448 151 G N -0.389 108.389 108.800 -0.036 0.000 2.157 151 G HA2 -0.244 3.716 3.960 0.000 0.000 0.239 151 G HA3 -0.244 3.716 3.960 0.000 0.000 0.239 151 G C 0.352 175.212 174.900 -0.066 0.000 0.982 151 G CA -0.064 45.008 45.100 -0.047 0.000 0.650 151 G HN 0.483 nan 8.290 nan 0.000 0.527 152 A N -0.147 122.637 122.820 -0.060 0.000 2.450 152 A HA 0.761 5.081 4.320 0.000 0.000 0.255 152 A C 1.184 178.713 177.584 -0.092 0.000 1.096 152 A CA 0.825 52.820 52.037 -0.071 0.000 0.778 152 A CB 0.270 19.240 19.000 -0.049 0.000 1.031 152 A HN 0.520 nan 8.150 nan 0.000 0.494 153 R N 0.251 120.662 120.500 -0.148 0.000 2.612 153 R HA 0.165 4.505 4.340 0.000 0.000 0.260 153 R C -0.407 175.797 176.300 -0.159 0.000 0.943 153 R CA 0.077 56.044 56.100 -0.221 0.000 1.036 153 R CB 0.599 30.661 30.300 -0.398 0.000 1.520 153 R HN 0.922 nan 8.270 nan 0.000 0.563 154 H N -0.574 118.460 119.070 -0.059 0.000 2.928 154 H HA 0.487 5.043 4.556 0.000 0.000 0.371 154 H C -1.348 173.899 175.328 -0.135 0.000 1.186 154 H CA -1.175 54.822 56.048 -0.085 0.000 1.134 154 H CB 3.145 32.858 29.762 -0.081 0.000 1.824 154 H HN -0.253 nan 8.280 nan 0.000 0.554 155 V N 1.679 121.553 119.914 -0.066 0.000 2.443 155 V HA 0.149 4.269 4.120 0.000 0.000 0.293 155 V C -0.364 175.380 176.094 -0.584 0.000 1.021 155 V CA -0.617 61.504 62.300 -0.298 0.000 0.848 155 V CB 1.564 33.193 31.823 -0.325 0.000 0.998 155 V HN 0.703 nan 8.190 nan 0.000 0.424 156 E N 4.042 123.935 120.200 -0.512 0.000 2.175 156 E HA 0.557 4.907 4.350 0.000 0.000 0.278 156 E C -1.680 174.606 176.600 -0.523 0.000 0.969 156 E CA -0.585 55.552 56.400 -0.440 0.000 0.796 156 E CB 1.112 30.703 29.700 -0.183 0.000 1.104 156 E HN 0.495 nan 8.360 nan 0.000 0.395 157 F N 3.381 123.324 119.950 -0.012 0.000 2.411 157 F HA 0.350 4.877 4.527 0.000 0.000 0.352 157 F C -0.221 175.594 175.800 0.024 0.000 1.123 157 F CA -0.775 57.225 58.000 -0.000 0.000 1.044 157 F CB 1.510 40.505 39.000 -0.010 0.000 1.135 157 F HN 0.108 nan 8.300 nan 0.000 0.461 158 V N 2.324 122.352 119.914 0.191 0.000 2.555 158 V HA 0.494 4.614 4.120 0.000 0.000 0.302 158 V C -0.014 176.187 176.094 0.179 0.000 1.038 158 V CA -0.670 61.716 62.300 0.144 0.000 0.887 158 V CB 1.767 33.635 31.823 0.074 0.000 0.991 158 V HN 0.836 nan 8.190 nan 0.000 0.434 159 S N 2.414 118.244 115.700 0.217 0.000 2.713 159 S HA 0.457 4.927 4.470 0.000 0.000 0.277 159 S C 0.544 175.266 174.600 0.204 0.000 1.168 159 S CA -0.163 58.196 58.200 0.265 0.000 0.994 159 S CB 1.828 65.257 63.200 0.382 0.000 1.054 159 S HN 0.559 nan 8.310 nan 0.000 0.555 160 V N 1.625 121.672 119.914 0.220 0.000 3.578 160 V HA 0.195 4.315 4.120 0.000 0.000 0.290 160 V C 0.018 176.154 176.094 0.069 0.000 1.376 160 V CA 0.359 62.735 62.300 0.127 0.000 1.083 160 V CB -0.407 31.490 31.823 0.124 0.000 0.911 160 V HN 0.925 nan 8.190 nan 0.000 0.433 161 D N 0.874 121.340 120.400 0.109 0.000 2.414 161 D HA 0.169 4.809 4.640 0.000 0.000 0.251 161 D C -0.034 176.300 176.300 0.057 0.000 1.252 161 D CA -0.403 53.606 54.000 0.015 0.000 0.999 161 D CB 0.559 41.365 40.800 0.010 0.000 1.093 161 D HN 0.228 nan 8.370 nan 0.000 0.515 162 R N -0.741 119.774 120.500 0.024 0.000 2.483 162 R HA 0.491 4.831 4.340 0.000 0.000 0.303 162 R C -1.206 175.139 176.300 0.075 0.000 0.987 162 R CA -0.702 55.417 56.100 0.033 0.000 0.881 162 R CB 1.455 31.736 30.300 -0.032 0.000 1.177 162 R HN 0.414 nan 8.270 nan 0.000 0.451 163 C N 3.122 122.495 119.300 0.121 0.000 2.379 163 C HA 0.228 4.688 4.460 0.000 0.000 0.323 163 C C 1.728 176.762 174.990 0.074 0.000 1.262 163 C CA -0.973 58.145 59.018 0.167 0.000 1.581 163 C CB 1.476 29.401 27.740 0.308 0.000 2.221 163 C HN 0.899 nan 8.230 nan 0.000 0.497 164 K N 1.692 122.136 120.400 0.073 0.000 2.089 164 K HA -0.252 4.068 4.320 0.000 0.000 0.210 164 K C 0.888 177.416 176.600 -0.119 0.000 1.048 164 K CA 2.183 58.471 56.287 0.001 0.000 0.926 164 K CB -0.053 32.468 32.500 0.035 0.000 0.714 164 K HN 0.691 nan 8.250 nan 0.000 0.448 165 E N 1.024 121.090 120.200 -0.223 0.000 2.153 165 E HA -0.100 4.250 4.350 0.000 0.000 0.194 165 E C 1.323 177.503 176.600 -0.701 0.000 0.988 165 E CA 1.026 57.009 56.400 -0.695 0.000 0.811 165 E CB 0.051 29.005 29.700 -1.243 0.000 0.746 165 E HN 0.337 nan 8.360 nan 0.000 0.466 166 E N 0.446 120.431 120.200 -0.360 0.000 2.419 166 E HA 0.053 4.403 4.350 0.000 0.000 0.190 166 E C -0.286 176.254 176.600 -0.100 0.000 1.040 166 E CA -0.213 56.068 56.400 -0.198 0.000 0.900 166 E CB -0.024 29.627 29.700 -0.082 0.000 1.054 166 E HN 0.099 nan 8.360 nan 0.000 0.462 167 N N 0.469 119.107 118.700 -0.104 0.000 2.740 167 N HA -0.237 4.503 4.740 0.000 0.000 0.248 167 N C 0.740 176.232 175.510 -0.031 0.000 1.062 167 N CA 1.351 54.366 53.050 -0.058 0.000 0.704 167 N CB -1.342 37.116 38.487 -0.048 0.000 0.968 167 N HN 0.469 nan 8.380 nan 0.000 0.547 168 G N -3.130 105.658 108.800 -0.020 0.000 2.195 168 G HA2 -0.149 3.811 3.960 0.000 0.000 0.246 168 G HA3 -0.149 3.811 3.960 0.000 0.000 0.246 168 G C 0.650 175.554 174.900 0.006 0.000 0.984 168 G CA 0.593 45.690 45.100 -0.007 0.000 0.633 168 G HN 1.019 nan 8.290 nan 0.000 0.525 169 G N 0.475 109.280 108.800 0.008 0.000 2.616 169 G HA2 0.634 4.594 3.960 0.000 0.000 0.268 169 G HA3 0.634 4.594 3.960 0.000 0.000 0.268 169 G C -1.960 172.983 174.900 0.072 0.000 1.213 169 G CA -0.375 44.741 45.100 0.026 0.000 0.926 169 G HN 0.308 nan 8.290 nan 0.000 0.523 170 P HA 0.158 nan 4.420 nan 0.000 0.281 170 P C -1.027 176.397 177.300 0.207 0.000 1.249 170 P CA -0.580 62.613 63.100 0.155 0.000 0.810 170 P CB 0.839 32.619 31.700 0.133 0.000 1.008 171 Y N 2.681 123.092 120.300 0.186 0.000 2.610 171 Y HA 0.095 4.645 4.550 0.000 0.000 0.332 171 Y C 0.447 176.452 175.900 0.175 0.000 1.201 171 Y CA 1.106 59.323 58.100 0.195 0.000 1.465 171 Y CB 0.411 38.931 38.460 0.101 0.000 1.283 171 Y HN 0.252 nan 8.280 nan 0.000 0.563 172 K N 4.172 124.382 120.400 -0.317 0.000 2.508 172 K HA 0.881 5.201 4.320 0.000 0.000 0.260 172 K C -1.512 174.963 176.600 -0.208 0.000 0.949 172 K CA -1.091 55.125 56.287 -0.118 0.000 0.834 172 K CB 2.192 34.666 32.500 -0.043 0.000 1.365 172 K HN 0.632 nan 8.250 nan 0.000 0.437 173 A N 0.555 123.384 122.820 0.015 0.000 2.602 173 A HA 0.798 5.118 4.320 0.000 0.000 0.290 173 A C -1.378 176.244 177.584 0.064 0.000 1.114 173 A CA -0.624 51.440 52.037 0.046 0.000 0.683 173 A CB 1.775 20.846 19.000 0.120 0.000 1.281 173 A HN 0.676 nan 8.150 nan 0.000 0.416 174 S N -0.434 115.270 115.700 0.007 0.000 2.588 174 S HA 0.845 5.315 4.470 0.000 0.000 0.275 174 S C -0.660 173.896 174.600 -0.072 0.000 1.130 174 S CA -0.160 57.986 58.200 -0.089 0.000 0.855 174 S CB 1.235 64.335 63.200 -0.166 0.000 1.116 174 S HN 1.955 nan 8.310 nan 0.000 0.472 175 I N -0.591 119.918 120.570 -0.100 0.000 3.042 175 I HA 0.711 4.881 4.170 0.000 0.000 0.310 175 I C -0.014 176.038 176.117 -0.109 0.000 1.117 175 I CA -0.965 60.292 61.300 -0.071 0.000 1.003 175 I CB 1.911 39.946 38.000 0.058 0.000 1.228 175 I HN 0.822 nan 8.210 nan 0.000 0.443 176 T N 0.846 115.367 114.554 -0.055 0.000 2.900 176 T HA 0.170 4.520 4.350 0.000 0.000 0.307 176 T C 1.161 175.913 174.700 0.087 0.000 1.065 176 T CA -0.553 61.608 62.100 0.102 0.000 1.105 176 T CB 1.254 70.192 68.868 0.116 0.000 0.979 176 T HN 0.699 nan 8.240 nan 0.000 0.544 177 L N 1.536 122.828 121.223 0.114 0.000 2.013 177 L HA -0.170 4.170 4.340 0.000 0.000 0.212 177 L C 2.899 179.791 176.870 0.038 0.000 1.073 177 L CA 1.916 56.785 54.840 0.048 0.000 0.753 177 L CB -0.999 41.074 42.059 0.024 0.000 0.890 177 L HN 0.942 nan 8.230 nan 0.000 0.432 178 S N -0.622 115.104 115.700 0.043 0.000 2.380 178 S HA -0.365 4.105 4.470 0.000 0.000 0.229 178 S C 1.800 176.418 174.600 0.031 0.000 1.050 178 S CA 2.182 60.403 58.200 0.035 0.000 1.100 178 S CB -0.282 62.941 63.200 0.038 0.000 0.984 178 S HN 0.493 nan 8.310 nan 0.000 0.434 179 Q N 0.131 119.950 119.800 0.032 0.000 2.124 179 Q HA -0.091 4.249 4.340 0.000 0.000 0.202 179 Q C 2.102 178.112 176.000 0.017 0.000 0.977 179 Q CA 1.364 57.180 55.803 0.022 0.000 0.850 179 Q CB -0.304 28.442 28.738 0.013 0.000 0.901 179 Q HN 0.586 nan 8.270 nan 0.000 0.429 180 A N -0.858 121.982 122.820 0.032 0.000 2.015 180 A HA -0.085 4.235 4.320 0.000 0.000 0.219 180 A C 1.925 179.524 177.584 0.026 0.000 1.163 180 A CA 1.658 53.723 52.037 0.046 0.000 0.646 180 A CB -0.169 18.864 19.000 0.056 0.000 0.806 180 A HN 0.372 nan 8.150 nan 0.000 0.448 181 T N -1.108 113.458 114.554 0.019 0.000 3.003 181 T HA 0.122 4.472 4.350 0.000 0.000 0.261 181 T C 0.257 174.965 174.700 0.013 0.000 1.003 181 T CA -0.193 61.917 62.100 0.016 0.000 0.917 181 T CB -0.278 68.600 68.868 0.017 0.000 1.084 181 T HN 0.411 nan 8.240 nan 0.000 0.522 182 N N 2.677 121.384 118.700 0.012 0.000 2.462 182 N HA 0.238 4.978 4.740 0.000 0.000 0.242 182 N C -1.809 173.703 175.510 0.004 0.000 1.010 182 N CA -2.253 50.806 53.050 0.016 0.000 0.939 182 N CB 1.765 40.269 38.487 0.029 0.000 1.127 182 N HN 0.011 nan 8.380 nan 0.000 0.509 183 P HA -0.086 nan 4.420 nan 0.000 0.223 183 P C 0.685 177.970 177.300 -0.025 0.000 1.151 183 P CA 0.900 63.972 63.100 -0.047 0.000 0.787 183 P CB 0.512 32.186 31.700 -0.042 0.000 0.788 184 E N -0.127 120.094 120.200 0.035 0.000 2.274 184 E HA -0.048 4.302 4.350 0.000 0.000 0.194 184 E C 1.814 178.541 176.600 0.212 0.000 0.996 184 E CA 0.623 57.083 56.400 0.100 0.000 0.840 184 E CB -0.191 29.562 29.700 0.087 0.000 0.772 184 E HN 0.152 nan 8.360 nan 0.000 0.491 185 A N 0.905 123.812 122.820 0.145 0.000 2.206 185 A HA -0.101 4.219 4.320 0.000 0.000 0.211 185 A C 0.377 177.888 177.584 -0.121 0.000 1.158 185 A CA 0.642 52.753 52.037 0.123 0.000 0.761 185 A CB 0.141 19.159 19.000 0.029 0.000 0.801 185 A HN 0.211 nan 8.150 nan 0.000 0.473 186 D N -1.297 119.052 120.400 -0.085 0.000 2.945 186 D HA -0.126 4.514 4.640 0.000 0.000 0.225 186 D C -0.194 175.927 176.300 -0.299 0.000 1.158 186 D CA 0.979 54.870 54.000 -0.183 0.000 0.805 186 D CB -2.019 38.728 40.800 -0.089 0.000 1.098 186 D HN 0.241 nan 8.370 nan 0.000 0.426 187 V N 0.965 120.727 119.914 -0.254 0.000 2.529 187 V HA 0.127 4.247 4.120 0.000 0.000 0.292 187 V C 1.007 176.969 176.094 -0.220 0.000 1.028 187 V CA 0.232 62.377 62.300 -0.258 0.000 1.074 187 V CB 1.276 32.998 31.823 -0.169 0.000 0.958 187 V HN 0.143 nan 8.190 nan 0.000 0.481 188 L N 5.589 126.653 121.223 -0.266 0.000 2.386 188 L HA 0.525 4.865 4.340 0.000 0.000 0.271 188 L C -0.539 176.198 176.870 -0.223 0.000 0.993 188 L CA -0.730 53.985 54.840 -0.209 0.000 0.819 188 L CB 2.147 44.085 42.059 -0.203 0.000 1.294 188 L HN 0.497 nan 8.230 nan 0.000 0.414 189 L N 3.939 125.087 121.223 -0.124 0.000 2.302 189 L HA 0.386 4.726 4.340 0.000 0.000 0.285 189 L C 0.326 177.147 176.870 -0.081 0.000 1.090 189 L CA -0.268 54.519 54.840 -0.089 0.000 0.866 189 L CB 0.995 43.065 42.059 0.018 0.000 1.244 189 L HN 0.600 nan 8.230 nan 0.000 0.435 190 A N 3.100 125.828 122.820 -0.154 0.000 2.274 190 A HA 0.443 4.763 4.320 0.000 0.000 0.309 190 A C -0.018 177.518 177.584 -0.081 0.000 1.226 190 A CA -0.437 51.492 52.037 -0.181 0.000 0.853 190 A CB 0.260 19.200 19.000 -0.101 0.000 1.146 190 A HN 0.714 nan 8.150 nan 0.000 0.518 191 Y N -0.091 120.234 120.300 0.042 0.000 2.481 191 Y HA 0.530 5.080 4.550 -0.000 0.000 0.247 191 Y C 0.152 176.097 175.900 0.075 0.000 1.151 191 Y CA -0.560 57.566 58.100 0.043 0.000 1.238 191 Y CB -0.004 38.474 38.460 0.031 0.000 1.179 191 Y HN 0.553 nan 8.280 nan 0.000 0.524 192 E N 1.615 121.790 120.200 -0.042 0.000 2.293 192 E HA 0.540 4.890 4.350 0.000 0.000 0.270 192 E C -1.619 174.945 176.600 -0.061 0.000 0.879 192 E CA -0.965 55.425 56.400 -0.017 0.000 0.756 192 E CB 2.644 32.318 29.700 -0.043 0.000 1.208 192 E HN 0.240 nan 8.360 nan 0.000 0.428 193 M N 3.186 122.698 119.600 -0.145 0.000 2.213 193 M HA 0.337 4.817 4.480 0.000 0.000 0.286 193 M C -1.362 174.725 176.300 -0.356 0.000 1.008 193 M CA -0.350 54.721 55.300 -0.382 0.000 0.937 193 M CB 1.139 33.476 32.600 -0.439 0.000 1.600 193 M HN 0.472 nan 8.290 nan 0.000 0.450 194 N N 3.583 122.041 118.700 -0.404 0.000 2.714 194 N HA -0.187 4.553 4.740 0.000 0.000 0.252 194 N C 0.693 176.105 175.510 -0.162 0.000 1.014 194 N CA 1.810 54.699 53.050 -0.269 0.000 0.735 194 N CB -1.503 36.827 38.487 -0.262 0.000 0.924 194 N HN 1.204 nan 8.380 nan 0.000 0.540 195 G N -1.940 106.781 108.800 -0.132 0.000 2.284 195 G HA2 -0.358 3.602 3.960 0.000 0.000 0.261 195 G HA3 -0.358 3.602 3.960 0.000 0.000 0.261 195 G C -0.011 174.855 174.900 -0.057 0.000 0.997 195 G CA 0.887 45.942 45.100 -0.074 0.000 0.621 195 G HN 0.506 nan 8.290 nan 0.000 0.534 196 E N 0.738 120.890 120.200 -0.081 0.000 2.250 196 E HA 0.473 4.823 4.350 0.000 0.000 0.265 196 E C 0.310 176.886 176.600 -0.040 0.000 1.033 196 E CA -0.339 56.022 56.400 -0.064 0.000 0.888 196 E CB 0.601 30.246 29.700 -0.093 0.000 1.151 196 E HN 0.118 nan 8.360 nan 0.000 0.412 197 T N 1.562 116.109 114.554 -0.012 0.000 2.933 197 T HA -0.028 4.322 4.350 0.000 0.000 0.306 197 T C 0.470 175.171 174.700 0.003 0.000 1.045 197 T CA -0.180 61.944 62.100 0.040 0.000 1.143 197 T CB -0.004 68.876 68.868 0.020 0.000 1.003 197 T HN 0.183 nan 8.240 nan 0.000 0.540 198 L N 4.809 126.098 121.223 0.111 0.000 2.540 198 L HA 0.045 4.385 4.340 0.000 0.000 0.276 198 L C 0.913 177.817 176.870 0.057 0.000 1.212 198 L CA 0.547 55.450 54.840 0.105 0.000 0.893 198 L CB -0.203 41.974 42.059 0.198 0.000 1.138 198 L HN 0.599 nan 8.230 nan 0.000 0.491 199 N N 3.039 121.701 118.700 -0.063 0.000 2.288 199 N HA 0.057 4.797 4.740 0.000 0.000 0.237 199 N C 0.956 176.522 175.510 0.093 0.000 1.311 199 N CA -0.392 52.592 53.050 -0.110 0.000 0.909 199 N CB 0.677 39.026 38.487 -0.231 0.000 1.167 199 N HN 0.580 nan 8.380 nan 0.000 0.476 200 R N 0.416 120.974 120.500 0.096 0.000 2.062 200 R HA -0.104 4.236 4.340 0.000 0.000 0.231 200 R C 1.208 177.791 176.300 0.472 0.000 1.136 200 R CA 1.168 57.457 56.100 0.315 0.000 0.948 200 R CB -0.242 30.165 30.300 0.179 0.000 0.845 200 R HN 0.586 nan 8.270 nan 0.000 0.430 201 D N -0.020 120.566 120.400 0.309 0.000 2.191 201 D HA -0.181 4.459 4.640 0.000 0.000 0.195 201 D C 1.122 177.695 176.300 0.454 0.000 1.003 201 D CA 1.457 55.708 54.000 0.419 0.000 0.867 201 D CB -0.096 40.907 40.800 0.339 0.000 0.926 201 D HN 0.531 nan 8.370 nan 0.000 0.450 202 H N -2.121 116.960 119.070 0.018 0.000 2.542 202 H HA 0.369 4.925 4.556 0.000 0.000 0.283 202 H C 0.983 176.117 175.328 -0.323 0.000 1.059 202 H CA 0.180 56.129 56.048 -0.166 0.000 1.162 202 H CB 1.111 30.791 29.762 -0.135 0.000 1.539 202 H HN 0.166 nan 8.280 nan 0.000 0.543 203 G N 1.382 110.020 108.800 -0.270 0.000 2.148 203 G HA2 -0.249 3.712 3.960 0.000 0.000 0.157 203 G HA3 -0.249 3.712 3.960 0.000 0.000 0.157 203 G C -0.159 174.654 174.900 -0.145 0.000 1.012 203 G CA -0.587 44.054 45.100 -0.764 0.000 0.677 203 G HN 0.305 nan 8.290 nan 0.000 0.506 204 F N 2.233 122.224 119.950 0.069 0.000 2.608 204 F HA 0.459 4.986 4.527 0.000 0.000 0.380 204 F C -0.810 175.038 175.800 0.080 0.000 1.083 204 F CA -0.856 57.182 58.000 0.063 0.000 1.266 204 F CB 1.179 40.218 39.000 0.065 0.000 1.076 204 F HN -0.017 nan 8.300 nan 0.000 0.574 205 P HA 0.156 nan 4.420 nan 0.000 0.257 205 P C -0.927 176.148 177.300 -0.376 0.000 1.241 205 P CA 0.402 62.838 63.100 -1.107 0.000 0.816 205 P CB 0.626 31.461 31.700 -1.442 0.000 1.150 206 L N 0.254 121.318 121.223 -0.265 0.000 2.543 206 L HA 0.472 4.812 4.340 0.000 0.000 0.265 206 L C -0.868 175.939 176.870 -0.104 0.000 0.945 206 L CA -0.878 53.917 54.840 -0.075 0.000 0.869 206 L CB 1.801 43.889 42.059 0.049 0.000 1.294 206 L HN -0.147 nan 8.230 nan 0.000 0.405 207 R N 3.553 123.956 120.500 -0.162 0.000 2.854 207 R HA 0.904 5.244 4.340 0.000 0.000 0.271 207 R C -1.494 174.612 176.300 -0.323 0.000 0.994 207 R CA -0.952 54.978 56.100 -0.283 0.000 0.945 207 R CB 1.647 31.699 30.300 -0.413 0.000 1.194 207 R HN 0.287 nan 8.270 nan 0.000 0.476 208 V N 1.414 121.067 119.914 -0.435 0.000 2.649 208 V HA 0.331 4.451 4.120 0.000 0.000 0.292 208 V C -0.027 175.702 176.094 -0.607 0.000 1.055 208 V CA -0.731 61.220 62.300 -0.581 0.000 1.023 208 V CB 1.288 32.568 31.823 -0.905 0.000 0.992 208 V HN 0.518 nan 8.190 nan 0.000 0.480 209 V N 4.487 124.034 119.914 -0.611 0.000 2.444 209 V HA 0.359 4.479 4.120 0.000 0.000 0.294 209 V C -0.232 175.525 176.094 -0.563 0.000 1.022 209 V CA -0.487 61.393 62.300 -0.700 0.000 0.850 209 V CB 1.874 33.122 31.823 -0.958 0.000 0.992 209 V HN 0.658 nan 8.190 nan 0.000 0.426 210 V N 7.423 127.040 119.914 -0.495 0.000 2.257 210 V HA 0.321 4.441 4.120 0.000 0.000 0.269 210 V C -2.308 173.535 176.094 -0.417 0.000 1.040 210 V CA -1.846 60.210 62.300 -0.405 0.000 0.813 210 V CB 1.107 32.762 31.823 -0.279 0.000 1.065 210 V HN 0.713 nan 8.190 nan 0.000 0.457 211 P HA 0.249 nan 4.420 nan 0.000 0.269 211 P C 1.082 178.073 177.300 -0.515 0.000 1.209 211 P CA 0.864 63.529 63.100 -0.724 0.000 0.776 211 P CB 0.786 31.439 31.700 -1.745 0.000 0.876 212 G N 0.425 109.226 108.800 0.001 0.000 2.166 212 G HA2 -0.189 3.771 3.960 0.000 0.000 0.260 212 G HA3 -0.189 3.771 3.960 0.000 0.000 0.260 212 G C -0.024 174.951 174.900 0.126 0.000 0.986 212 G CA 0.092 45.307 45.100 0.192 0.000 0.683 212 G HN 0.537 nan 8.290 nan 0.000 0.527 213 V N 1.529 121.544 119.914 0.168 0.000 2.914 213 V HA 0.651 4.771 4.120 0.000 0.000 0.314 213 V C 1.094 177.301 176.094 0.189 0.000 1.084 213 V CA -0.783 61.624 62.300 0.177 0.000 0.963 213 V CB 1.944 33.771 31.823 0.006 0.000 1.025 213 V HN 0.619 nan 8.190 nan 0.000 0.432 214 I N 0.893 121.542 120.570 0.131 0.000 2.948 214 I HA 0.291 4.461 4.170 0.000 0.000 0.290 214 I C 1.654 177.662 176.117 -0.181 0.000 1.226 214 I CA 0.605 61.831 61.300 -0.123 0.000 1.413 214 I CB 0.039 37.961 38.000 -0.130 0.000 1.352 214 I HN 0.699 nan 8.210 nan 0.000 0.597 215 G N 3.692 112.343 108.800 -0.247 0.000 2.556 215 G HA2 -0.362 3.598 3.960 0.000 0.000 0.220 215 G HA3 -0.362 3.598 3.960 0.000 0.000 0.220 215 G C 1.548 176.306 174.900 -0.238 0.000 1.156 215 G CA 1.170 46.145 45.100 -0.208 0.000 0.766 215 G HN 1.010 nan 8.290 nan 0.000 0.583 216 A N 0.108 122.745 122.820 -0.305 0.000 2.084 216 A HA -0.073 4.247 4.320 0.000 0.000 0.221 216 A C 2.398 179.915 177.584 -0.112 0.000 1.161 216 A CA 1.725 53.563 52.037 -0.331 0.000 0.653 216 A CB -0.233 18.241 19.000 -0.878 0.000 0.802 216 A HN 0.279 nan 8.150 nan 0.000 0.457 217 R N 0.173 120.599 120.500 -0.123 0.000 2.246 217 R HA 0.116 4.456 4.340 0.000 0.000 0.199 217 R C 0.334 176.562 176.300 -0.119 0.000 0.984 217 R CA 0.329 56.399 56.100 -0.050 0.000 1.015 217 R CB -0.844 29.423 30.300 -0.054 0.000 0.930 217 R HN 0.362 nan 8.270 nan 0.000 0.475 218 S N 1.835 117.396 115.700 -0.232 0.000 3.900 218 S HA 0.132 4.602 4.470 0.000 0.000 0.248 218 S C 0.194 174.579 174.600 -0.357 0.000 1.310 218 S CA -0.243 57.734 58.200 -0.371 0.000 0.915 218 S CB 0.025 62.942 63.200 -0.472 0.000 1.588 218 S HN -0.105 nan 8.310 nan 0.000 0.472 219 V N 3.969 123.727 119.914 -0.260 0.000 2.529 219 V HA 0.058 4.178 4.120 0.000 0.000 0.292 219 V C 0.701 176.627 176.094 -0.279 0.000 1.028 219 V CA 0.115 62.339 62.300 -0.127 0.000 1.074 219 V CB 0.179 32.056 31.823 0.090 0.000 0.958 219 V HN 0.564 nan 8.190 nan 0.000 0.481 220 K N 4.372 124.534 120.400 -0.396 0.000 2.098 220 K HA 0.322 4.643 4.320 0.000 0.000 0.261 220 K C -0.430 175.986 176.600 -0.306 0.000 0.987 220 K CA -0.494 55.361 56.287 -0.721 0.000 0.916 220 K CB 0.712 32.271 32.500 -1.568 0.000 1.039 220 K HN 0.723 nan 8.250 nan 0.000 0.455 221 W N 1.631 122.926 121.300 -0.007 0.000 5.822 221 W HA -0.208 4.452 4.660 -0.000 0.000 0.422 221 W C -0.954 175.620 176.519 0.091 0.000 1.673 221 W CA -0.593 56.767 57.345 0.024 0.000 0.989 221 W CB -1.884 27.597 29.460 0.035 0.000 2.899 221 W HN 0.328 nan 8.180 nan 0.000 1.375 222 L N 1.397 122.763 121.223 0.238 0.000 2.499 222 L HA -0.031 4.309 4.340 0.000 0.000 0.273 222 L C 1.488 178.490 176.870 0.220 0.000 1.195 222 L CA 1.022 55.990 54.840 0.213 0.000 0.882 222 L CB 0.166 42.321 42.059 0.161 0.000 1.133 222 L HN 0.153 nan 8.230 nan 0.000 0.483 223 D N 0.171 120.657 120.400 0.143 0.000 2.431 223 D HA 0.080 4.720 4.640 0.000 0.000 0.235 223 D C -0.107 176.184 176.300 -0.016 0.000 0.980 223 D CA 0.738 54.764 54.000 0.043 0.000 0.912 223 D CB 0.691 41.523 40.800 0.053 0.000 1.056 223 D HN 0.565 nan 8.370 nan 0.000 0.494 224 S N -0.776 114.944 115.700 0.034 0.000 2.550 224 S HA 0.546 5.016 4.470 0.000 0.000 0.270 224 S C -0.912 173.716 174.600 0.048 0.000 1.145 224 S CA -0.953 57.251 58.200 0.006 0.000 0.852 224 S CB 1.411 64.600 63.200 -0.019 0.000 1.119 224 S HN 0.091 nan 8.310 nan 0.000 0.465 225 I N 2.380 122.962 120.570 0.020 0.000 2.382 225 I HA 0.393 4.563 4.170 0.000 0.000 0.285 225 I C -0.766 175.310 176.117 -0.068 0.000 1.007 225 I CA -0.475 60.827 61.300 0.004 0.000 1.142 225 I CB 1.481 39.527 38.000 0.077 0.000 1.289 225 I HN 0.647 nan 8.210 nan 0.000 0.453 226 N N 6.496 125.121 118.700 -0.126 0.000 2.558 226 N HA 0.270 5.010 4.740 0.000 0.000 0.242 226 N C -1.000 174.436 175.510 -0.124 0.000 0.979 226 N CA -0.333 52.656 53.050 -0.102 0.000 0.931 226 N CB 1.318 39.757 38.487 -0.081 0.000 1.122 226 N HN 0.209 nan 8.380 nan 0.000 0.508 227 V N 5.539 125.398 119.914 -0.093 0.000 2.470 227 V HA 0.333 4.453 4.120 0.000 0.000 0.276 227 V C 0.722 176.779 176.094 -0.062 0.000 1.040 227 V CA -0.188 62.064 62.300 -0.081 0.000 1.008 227 V CB -0.387 31.400 31.823 -0.059 0.000 0.990 227 V HN 0.581 nan 8.190 nan 0.000 0.477 228 I N 2.162 122.698 120.570 -0.055 0.000 3.191 228 I HA 0.807 4.977 4.170 0.000 0.000 0.313 228 I C 0.783 176.859 176.117 -0.070 0.000 1.193 228 I CA -0.978 60.293 61.300 -0.048 0.000 0.968 228 I CB 2.125 40.105 38.000 -0.032 0.000 1.262 228 I HN 0.423 nan 8.210 nan 0.000 0.456 229 A N 0.996 123.770 122.820 -0.077 0.000 1.970 229 A HA 0.227 4.547 4.320 0.000 0.000 0.216 229 A C 0.836 178.303 177.584 -0.195 0.000 1.170 229 A CA 1.072 53.038 52.037 -0.118 0.000 0.645 229 A CB -0.257 18.698 19.000 -0.075 0.000 0.816 229 A HN 0.774 nan 8.150 nan 0.000 0.447 230 E N -0.254 119.882 120.200 -0.108 0.000 2.359 230 E HA 0.285 4.635 4.350 0.000 0.000 0.266 230 E C -0.647 176.121 176.600 0.280 0.000 0.920 230 E CA -0.721 55.662 56.400 -0.028 0.000 0.788 230 E CB 1.042 30.748 29.700 0.011 0.000 1.279 230 E HN 0.583 nan 8.360 nan 0.000 0.438 231 E N 0.260 120.748 120.200 0.481 0.000 2.418 231 E HA 0.040 4.390 4.350 0.000 0.000 0.261 231 E C -0.089 176.557 176.600 0.078 0.000 1.070 231 E CA -0.149 56.423 56.400 0.286 0.000 0.931 231 E CB 0.709 30.423 29.700 0.023 0.000 0.954 231 E HN 0.253 nan 8.360 nan 0.000 0.439 232 S N 1.591 117.285 115.700 -0.010 0.000 2.552 232 S HA -0.061 4.409 4.470 0.000 0.000 0.289 232 S C 0.569 175.156 174.600 -0.021 0.000 1.304 232 S CA -0.283 57.903 58.200 -0.023 0.000 1.063 232 S CB 0.654 63.825 63.200 -0.050 0.000 0.848 232 S HN 0.550 nan 8.310 nan 0.000 0.499 233 Q N 3.321 123.110 119.800 -0.018 0.000 2.222 233 Q HA 0.210 4.550 4.340 0.000 0.000 0.206 233 Q C 0.995 176.973 176.000 -0.038 0.000 0.877 233 Q CA 0.078 55.866 55.803 -0.025 0.000 0.958 233 Q CB -0.044 28.684 28.738 -0.017 0.000 1.075 233 Q HN 0.823 nan 8.270 nan 0.000 0.483 234 G N 0.086 108.864 108.800 -0.036 0.000 2.559 234 G HA2 -0.026 3.934 3.960 0.000 0.000 0.235 234 G HA3 -0.026 3.934 3.960 0.000 0.000 0.235 234 G C 0.407 175.272 174.900 -0.059 0.000 1.266 234 G CA -0.465 44.614 45.100 -0.034 0.000 0.847 234 G HN 0.332 nan 8.290 nan 0.000 0.583 235 F N 1.164 120.943 119.950 -0.285 0.000 2.126 235 F HA -0.101 4.426 4.527 0.000 0.000 0.299 235 F C 1.986 177.488 175.800 -0.496 0.000 1.096 235 F CA 1.516 59.236 58.000 -0.467 0.000 1.255 235 F CB -0.038 38.573 39.000 -0.650 0.000 0.997 235 F HN 0.385 nan 8.300 nan 0.000 0.479 236 F N -0.623 119.380 119.950 0.088 0.000 2.780 236 F HA -0.060 4.467 4.527 0.000 0.000 0.299 236 F C 1.965 177.783 175.800 0.031 0.000 1.146 236 F CA 0.095 58.139 58.000 0.073 0.000 1.428 236 F CB -0.259 38.724 39.000 -0.028 0.000 1.115 236 F HN 0.013 nan 8.300 nan 0.000 0.583 237 M N -0.949 118.691 119.600 0.066 0.000 2.466 237 M HA -0.002 4.478 4.480 0.000 0.000 0.265 237 M C 1.684 177.974 176.300 -0.016 0.000 1.122 237 M CA 1.101 56.421 55.300 0.033 0.000 1.157 237 M CB -0.406 32.188 32.600 -0.010 0.000 1.352 237 M HN 0.097 nan 8.290 nan 0.000 0.464 238 Q N -0.066 119.658 119.800 -0.127 0.000 2.423 238 Q HA 0.124 4.464 4.340 0.000 0.000 0.231 238 Q C 0.780 176.583 176.000 -0.328 0.000 0.894 238 Q CA 0.728 56.442 55.803 -0.148 0.000 0.938 238 Q CB 0.686 29.331 28.738 -0.155 0.000 1.079 238 Q HN 0.287 nan 8.270 nan 0.000 0.552 239 K N 0.548 120.481 120.400 -0.779 0.000 2.676 239 K HA 0.313 4.633 4.320 0.000 0.000 0.205 239 K C -0.612 175.012 176.600 -1.626 0.000 1.084 239 K CA 0.031 55.275 56.287 -1.738 0.000 1.057 239 K CB 1.466 32.735 32.500 -2.052 0.000 0.791 239 K HN -0.011 nan 8.250 nan 0.000 0.484 240 D N -0.784 119.259 120.400 -0.595 0.000 2.692 240 D HA 0.187 4.827 4.640 0.000 0.000 0.290 240 D C -0.838 175.602 176.300 0.232 0.000 1.281 240 D CA -0.387 53.567 54.000 -0.077 0.000 0.804 240 D CB 0.621 41.436 40.800 0.025 0.000 1.331 240 D HN 0.027 nan 8.370 nan 0.000 0.432 241 Y N -0.614 119.844 120.300 0.264 0.000 3.168 241 Y HA -0.248 4.302 4.550 0.000 0.000 0.207 241 Y C 0.128 176.087 175.900 0.097 0.000 1.280 241 Y CA 0.857 59.063 58.100 0.176 0.000 1.235 241 Y CB -1.235 37.334 38.460 0.181 0.000 1.370 241 Y HN 0.082 nan 8.280 nan 0.000 0.537 242 K N 0.013 120.512 120.400 0.165 0.000 2.385 242 K HA 0.690 5.010 4.320 0.000 0.000 0.248 242 K C -0.531 175.908 176.600 -0.268 0.000 0.955 242 K CA -1.427 54.806 56.287 -0.091 0.000 0.816 242 K CB 1.795 34.184 32.500 -0.184 0.000 1.250 242 K HN 0.054 nan 8.250 nan 0.000 0.434 243 M N 3.506 122.892 119.600 -0.358 0.000 2.103 243 M HA 0.358 4.838 4.480 0.000 0.000 0.350 243 M C -1.705 174.376 176.300 -0.364 0.000 1.100 243 M CA -0.326 54.822 55.300 -0.253 0.000 1.042 243 M CB -0.006 32.528 32.600 -0.110 0.000 1.368 243 M HN 0.347 nan 8.290 nan 0.000 0.404 244 F N 5.973 125.855 119.950 -0.112 0.000 2.371 244 F HA 0.624 5.151 4.527 0.000 0.000 0.329 244 F C -1.687 174.066 175.800 -0.078 0.000 1.107 244 F CA -1.900 56.019 58.000 -0.134 0.000 1.137 244 F CB 0.275 39.132 39.000 -0.239 0.000 1.214 244 F HN 0.452 nan 8.300 nan 0.000 0.536 245 P HA 0.100 nan 4.420 nan 0.000 0.272 245 P C -2.381 175.009 177.300 0.150 0.000 1.230 245 P CA -1.293 61.871 63.100 0.106 0.000 0.788 245 P CB 0.422 32.164 31.700 0.070 0.000 0.949 246 P HA -0.163 nan 4.420 nan 0.000 0.220 246 P C 1.598 178.973 177.300 0.125 0.000 1.144 246 P CA 1.635 64.895 63.100 0.267 0.000 0.800 246 P CB -0.440 31.360 31.700 0.166 0.000 0.772 247 S N -1.976 113.754 115.700 0.050 0.000 2.474 247 S HA -0.027 4.443 4.470 0.000 0.000 0.235 247 S C 0.939 175.517 174.600 -0.037 0.000 0.997 247 S CA 0.257 58.451 58.200 -0.010 0.000 0.949 247 S CB -1.168 62.022 63.200 -0.017 0.000 0.766 247 S HN -0.083 nan 8.310 nan 0.000 0.517 248 V N 4.075 123.968 119.914 -0.035 0.000 2.530 248 V HA 0.414 4.534 4.120 0.000 0.000 0.282 248 V C 0.099 176.073 176.094 -0.201 0.000 1.048 248 V CA -0.427 61.766 62.300 -0.178 0.000 0.997 248 V CB 0.466 32.105 31.823 -0.306 0.000 0.987 248 V HN 0.778 nan 8.190 nan 0.000 0.477 249 N N 2.460 120.994 118.700 -0.277 0.000 3.102 249 N HA 0.343 5.083 4.740 0.000 0.000 0.299 249 N C -0.095 175.182 175.510 -0.390 0.000 1.482 249 N CA -0.993 51.884 53.050 -0.288 0.000 0.785 249 N CB 0.554 38.989 38.487 -0.087 0.000 1.680 249 N HN 0.380 nan 8.380 nan 0.000 0.594 250 W N -0.730 120.544 121.300 -0.043 0.000 2.525 250 W HA 0.063 4.723 4.660 -0.000 0.000 0.259 250 W C 0.571 177.062 176.519 -0.047 0.000 1.253 250 W CA 0.259 57.577 57.345 -0.045 0.000 1.262 250 W CB 0.034 29.500 29.460 0.010 0.000 1.122 250 W HN 0.498 nan 8.180 nan 0.000 0.607 251 D N -0.583 119.882 120.400 0.110 0.000 2.305 251 D HA -0.086 4.554 4.640 0.000 0.000 0.206 251 D C 1.496 177.789 176.300 -0.012 0.000 0.974 251 D CA 1.069 55.101 54.000 0.053 0.000 0.871 251 D CB -0.212 40.608 40.800 0.034 0.000 0.947 251 D HN 0.346 nan 8.370 nan 0.000 0.516 252 N N -0.136 118.513 118.700 -0.085 0.000 2.166 252 N HA 0.006 4.746 4.740 0.000 0.000 0.213 252 N C 0.525 175.910 175.510 -0.208 0.000 1.222 252 N CA -0.354 52.626 53.050 -0.117 0.000 0.900 252 N CB -0.061 38.361 38.487 -0.108 0.000 1.055 252 N HN 0.062 nan 8.380 nan 0.000 0.515 253 I N 1.410 121.779 120.570 -0.334 0.000 2.741 253 I HA -0.054 4.117 4.170 0.000 0.000 0.288 253 I C -0.391 175.476 176.117 -0.417 0.000 1.192 253 I CA 0.399 61.343 61.300 -0.593 0.000 1.426 253 I CB 0.173 37.592 38.000 -0.968 0.000 1.367 253 I HN 0.299 nan 8.210 nan 0.000 0.563 254 N N 6.128 124.592 118.700 -0.393 0.000 2.524 254 N HA 0.172 4.912 4.740 0.000 0.000 0.261 254 N C 0.124 175.574 175.510 -0.100 0.000 0.998 254 N CA -0.833 52.115 53.050 -0.169 0.000 0.915 254 N CB 0.633 39.085 38.487 -0.058 0.000 1.187 254 N HN 0.687 nan 8.380 nan 0.000 0.507 255 W N 1.770 123.101 121.300 0.053 0.000 2.364 255 W HA -0.136 4.524 4.660 -0.000 0.000 0.281 255 W C 2.341 178.938 176.519 0.129 0.000 1.219 255 W CA 0.565 58.005 57.345 0.159 0.000 1.220 255 W CB 0.168 29.659 29.460 0.052 0.000 1.127 255 W HN 0.591 nan 8.180 nan 0.000 0.556 256 S N -0.982 114.878 115.700 0.267 0.000 2.593 256 S HA -0.033 4.437 4.470 0.000 0.000 0.217 256 S C 1.643 176.315 174.600 0.120 0.000 0.966 256 S CA 0.530 58.830 58.200 0.167 0.000 0.914 256 S CB -0.617 62.655 63.200 0.119 0.000 0.776 256 S HN 0.177 nan 8.310 nan 0.000 0.523 257 S N 0.713 116.494 115.700 0.135 0.000 2.522 257 S HA 0.246 4.716 4.470 0.000 0.000 0.227 257 S C 0.762 175.399 174.600 0.062 0.000 0.986 257 S CA -0.330 57.928 58.200 0.096 0.000 0.929 257 S CB -0.093 63.166 63.200 0.099 0.000 0.769 257 S HN 0.261 nan 8.310 nan 0.000 0.529 258 R N 1.386 121.909 120.500 0.038 0.000 2.740 258 R HA 0.505 4.845 4.340 0.000 0.000 0.282 258 R C -0.553 175.718 176.300 -0.049 0.000 0.969 258 R CA -0.704 55.336 56.100 -0.100 0.000 0.918 258 R CB 1.135 31.180 30.300 -0.425 0.000 1.175 258 R HN 0.218 nan 8.270 nan 0.000 0.464 259 R N 1.813 122.280 120.500 -0.054 0.000 2.539 259 R HA 0.303 4.643 4.340 0.000 0.000 0.275 259 R C -2.050 174.233 176.300 -0.029 0.000 1.077 259 R CA -2.056 54.029 56.100 -0.025 0.000 1.097 259 R CB -0.209 30.081 30.300 -0.016 0.000 1.018 259 R HN 0.319 nan 8.270 nan 0.000 0.483 260 P HA 0.004 nan 4.420 nan 0.000 0.267 260 P C -0.409 176.902 177.300 0.018 0.000 1.205 260 P CA -0.173 62.940 63.100 0.023 0.000 0.765 260 P CB 0.451 32.164 31.700 0.022 0.000 0.828 261 Q N 2.739 122.564 119.800 0.042 0.000 2.304 261 Q HA 0.226 4.566 4.340 0.000 0.000 0.260 261 Q C 0.264 176.298 176.000 0.057 0.000 0.965 261 Q CA 0.621 56.454 55.803 0.049 0.000 0.898 261 Q CB 0.506 29.290 28.738 0.075 0.000 1.196 261 Q HN 0.332 nan 8.270 nan 0.000 0.402 262 M N 0.629 120.264 119.600 0.058 0.000 3.150 262 M HA 0.233 4.713 4.480 0.000 0.000 0.198 262 M C 0.067 176.438 176.300 0.118 0.000 1.867 262 M CA 0.079 55.414 55.300 0.058 0.000 1.442 262 M CB -0.919 31.696 32.600 0.025 0.000 1.090 262 M HN 0.573 nan 8.290 nan 0.000 0.600 263 D N 1.234 121.686 120.400 0.087 0.000 2.362 263 D HA 0.255 4.895 4.640 0.000 0.000 0.238 263 D C -1.046 175.360 176.300 0.176 0.000 1.212 263 D CA 0.293 54.336 54.000 0.071 0.000 0.902 263 D CB 0.717 41.518 40.800 0.002 0.000 1.180 263 D HN 0.111 nan 8.370 nan 0.000 0.445 264 F N -0.885 119.085 119.950 0.032 0.000 2.626 264 F HA 0.688 5.215 4.527 0.000 0.000 0.311 264 F C -2.797 173.030 175.800 0.045 0.000 1.088 264 F CA -1.949 56.069 58.000 0.030 0.000 0.949 264 F CB 1.418 40.431 39.000 0.021 0.000 1.322 264 F HN 0.052 nan 8.300 nan 0.000 0.461 265 P HA 0.268 nan 4.420 nan 0.000 0.286 265 P C -0.938 176.479 177.300 0.195 0.000 1.292 265 P CA -0.539 62.645 63.100 0.140 0.000 0.842 265 P CB 2.488 34.259 31.700 0.117 0.000 1.207 266 V N 0.987 120.974 119.914 0.123 0.000 2.599 266 V HA 0.067 4.187 4.120 0.000 0.000 0.300 266 V C -0.139 176.057 176.094 0.169 0.000 1.034 266 V CA 0.956 63.336 62.300 0.134 0.000 1.115 266 V CB -0.249 31.619 31.823 0.075 0.000 0.934 266 V HN 0.626 nan 8.190 nan 0.000 0.485 267 Q N 5.275 125.202 119.800 0.212 0.000 2.372 267 Q HA 0.747 5.087 4.340 0.000 0.000 0.273 267 Q C -0.975 175.147 176.000 0.202 0.000 1.078 267 Q CA -0.224 55.716 55.803 0.229 0.000 0.806 267 Q CB 2.489 31.413 28.738 0.310 0.000 1.332 267 Q HN 1.052 nan 8.270 nan 0.000 0.435 268 S N 1.100 116.866 115.700 0.110 0.000 2.550 268 S HA 1.024 5.494 4.470 0.000 0.000 0.270 268 S C -1.390 173.142 174.600 -0.112 0.000 1.145 268 S CA -0.388 57.795 58.200 -0.028 0.000 0.852 268 S CB 1.538 64.701 63.200 -0.061 0.000 1.119 268 S HN 1.065 nan 8.310 nan 0.000 0.465 269 A N 1.314 123.912 122.820 -0.370 0.000 2.574 269 A HA 0.739 5.059 4.320 0.000 0.000 0.297 269 A C -1.103 176.491 177.584 0.015 0.000 1.062 269 A CA -0.821 51.179 52.037 -0.062 0.000 0.686 269 A CB 0.877 19.809 19.000 -0.113 0.000 1.285 269 A HN 0.871 nan 8.150 nan 0.000 0.403 270 I N 1.457 122.161 120.570 0.222 0.000 2.396 270 I HA 0.163 4.333 4.170 0.000 0.000 0.289 270 I C 0.448 176.591 176.117 0.044 0.000 1.056 270 I CA -0.133 61.202 61.300 0.058 0.000 1.365 270 I CB 1.020 38.964 38.000 -0.093 0.000 1.407 270 I HN 0.726 nan 8.210 nan 0.000 0.509 271 C N 1.877 121.151 119.300 -0.044 0.000 3.364 271 C HA 0.010 4.470 4.460 0.000 0.000 0.340 271 C C 2.378 177.361 174.990 -0.011 0.000 1.336 271 C CA 0.248 59.271 59.018 0.009 0.000 1.778 271 C CB -0.614 27.134 27.740 0.012 0.000 2.398 271 C HN 0.885 nan 8.230 nan 0.000 0.667 272 S N 0.973 116.640 115.700 -0.054 0.000 2.562 272 S HA 0.164 4.634 4.470 0.000 0.000 0.221 272 S C 0.459 175.050 174.600 -0.015 0.000 0.975 272 S CA 0.629 58.803 58.200 -0.042 0.000 0.918 272 S CB -0.599 62.562 63.200 -0.065 0.000 0.772 272 S HN 0.634 nan 8.310 nan 0.000 0.531 273 V N -2.696 117.214 119.914 -0.008 0.000 3.159 273 V HA 0.676 4.796 4.120 0.000 0.000 0.308 273 V C -1.037 175.072 176.094 0.025 0.000 1.190 273 V CA -1.238 61.064 62.300 0.004 0.000 1.037 273 V CB 1.864 33.682 31.823 -0.008 0.000 1.060 273 V HN 0.007 nan 8.190 nan 0.000 0.437 274 E N 0.871 121.090 120.200 0.032 0.000 2.312 274 E HA 0.293 4.643 4.350 0.000 0.000 0.259 274 E C 0.171 176.804 176.600 0.056 0.000 1.122 274 E CA -0.319 56.113 56.400 0.054 0.000 0.922 274 E CB 1.279 31.007 29.700 0.046 0.000 1.109 274 E HN 0.841 nan 8.360 nan 0.000 0.442 275 D N -0.349 120.104 120.400 0.089 0.000 2.218 275 D HA -0.048 4.592 4.640 0.000 0.000 0.204 275 D C -0.079 176.258 176.300 0.061 0.000 0.976 275 D CA 0.955 55.017 54.000 0.103 0.000 0.853 275 D CB 0.329 41.216 40.800 0.146 0.000 0.939 275 D HN -0.047 nan 8.370 nan 0.000 0.481 276 V N 0.500 120.443 119.914 0.049 0.000 2.509 276 V HA 0.305 4.425 4.120 0.000 0.000 0.289 276 V C -0.857 175.253 176.094 0.026 0.000 1.026 276 V CA -0.758 61.563 62.300 0.034 0.000 0.872 276 V CB 1.879 33.723 31.823 0.035 0.000 1.017 276 V HN -0.094 nan 8.190 nan 0.000 0.436 277 Q N 5.071 124.882 119.800 0.018 0.000 2.305 277 Q HA 0.736 5.076 4.340 0.000 0.000 0.271 277 Q C -0.614 175.391 176.000 0.008 0.000 1.046 277 Q CA -0.774 55.037 55.803 0.014 0.000 0.798 277 Q CB 2.112 30.858 28.738 0.012 0.000 1.286 277 Q HN 0.794 nan 8.270 nan 0.000 0.435 278 M N 2.904 122.509 119.600 0.009 0.000 2.217 278 M HA 0.554 5.034 4.480 0.000 0.000 0.352 278 M C -0.609 175.693 176.300 0.003 0.000 1.376 278 M CA -0.491 54.813 55.300 0.006 0.000 1.107 278 M CB 0.667 33.271 32.600 0.006 0.000 1.723 278 M HN 0.316 nan 8.290 nan 0.000 0.461 279 V N 0.910 120.825 119.914 0.001 0.000 3.007 279 V HA 0.681 4.801 4.120 0.000 0.000 0.311 279 V C -0.696 175.397 176.094 -0.001 0.000 1.120 279 V CA -1.229 61.070 62.300 -0.001 0.000 0.980 279 V CB 1.915 33.736 31.823 -0.003 0.000 1.033 279 V HN 0.947 nan 8.190 nan 0.000 0.429 280 K N 1.540 121.939 120.400 -0.001 0.000 2.322 280 K HA 0.457 4.777 4.320 0.000 0.000 0.283 280 K C -2.646 173.952 176.600 -0.003 0.000 1.042 280 K CA -1.189 55.097 56.287 -0.002 0.000 0.958 280 K CB 0.245 32.744 32.500 -0.001 0.000 0.984 280 K HN 0.528 nan 8.250 nan 0.000 0.473 281 P HA -0.037 nan 4.420 nan 0.000 0.264 281 P C 0.350 177.647 177.300 -0.005 0.000 1.173 281 P CA 1.130 64.227 63.100 -0.005 0.000 0.761 281 P CB 0.333 32.030 31.700 -0.005 0.000 0.794 282 G N 1.594 110.391 108.800 -0.006 0.000 2.255 282 G HA2 -0.074 3.886 3.960 0.000 0.000 0.216 282 G HA3 -0.074 3.886 3.960 0.000 0.000 0.216 282 G C -1.309 173.587 174.900 -0.007 0.000 1.307 282 G CA -0.840 44.256 45.100 -0.006 0.000 1.162 282 G HN 0.467 nan 8.290 nan 0.000 0.494 283 K N 0.401 120.798 120.400 -0.006 0.000 2.316 283 K HA 0.484 4.804 4.320 0.000 0.000 0.289 283 K C -0.521 176.075 176.600 -0.007 0.000 1.070 283 K CA -0.226 56.057 56.287 -0.006 0.000 0.928 283 K CB 1.860 34.357 32.500 -0.005 0.000 1.039 283 K HN 0.804 nan 8.250 nan 0.000 0.480 284 V N 2.417 122.327 119.914 -0.007 0.000 2.448 284 V HA 0.193 4.313 4.120 0.000 0.000 0.295 284 V C -0.343 175.747 176.094 -0.008 0.000 1.025 284 V CA -0.511 61.784 62.300 -0.008 0.000 0.859 284 V CB 1.808 33.626 31.823 -0.009 0.000 0.988 284 V HN 0.780 nan 8.190 nan 0.000 0.431 285 S N 7.936 123.630 115.700 -0.011 0.000 2.430 285 S HA 0.416 4.886 4.470 0.000 0.000 0.282 285 S C -0.174 174.414 174.600 -0.019 0.000 1.186 285 S CA -0.644 57.547 58.200 -0.014 0.000 1.060 285 S CB -0.284 62.903 63.200 -0.022 0.000 0.966 285 S HN 0.604 nan 8.310 nan 0.000 0.501 286 I N 6.106 126.674 120.570 -0.004 0.000 2.287 286 I HA 0.347 4.517 4.170 0.000 0.000 0.290 286 I C 0.442 176.544 176.117 -0.024 0.000 1.069 286 I CA -0.079 61.226 61.300 0.008 0.000 1.237 286 I CB 0.365 38.401 38.000 0.061 0.000 1.418 286 I HN 0.595 nan 8.210 nan 0.000 0.481 287 K N 3.938 124.243 120.400 -0.158 0.000 2.259 287 K HA 0.785 5.105 4.320 0.000 0.000 0.252 287 K C -0.178 176.014 176.600 -0.680 0.000 0.936 287 K CA -0.517 55.533 56.287 -0.395 0.000 0.810 287 K CB 2.943 35.293 32.500 -0.251 0.000 1.143 287 K HN 0.791 nan 8.250 nan 0.000 0.427 288 G N 1.356 109.317 108.800 -1.398 0.000 2.570 288 G HA2 0.330 4.291 3.960 0.000 0.000 0.310 288 G HA3 0.330 4.291 3.960 0.000 0.000 0.310 288 G C -2.123 172.197 174.900 -0.967 0.000 1.266 288 G CA -0.662 43.723 45.100 -1.191 0.000 0.825 288 G HN 0.554 nan 8.290 nan 0.000 0.483 289 Y N -1.360 118.769 120.300 -0.285 0.000 2.570 289 Y HA 0.899 5.449 4.550 -0.000 0.000 0.345 289 Y C -0.227 175.836 175.900 0.272 0.000 1.014 289 Y CA -1.591 56.437 58.100 -0.120 0.000 1.063 289 Y CB 1.861 40.150 38.460 -0.285 0.000 1.272 289 Y HN 1.193 nan 8.280 nan 0.000 0.477 290 A N 1.931 125.018 122.820 0.445 0.000 2.520 290 A HA 0.880 5.200 4.320 0.000 0.000 0.298 290 A C -1.696 176.143 177.584 0.425 0.000 1.051 290 A CA -0.431 51.824 52.037 0.362 0.000 0.690 290 A CB 1.319 20.427 19.000 0.180 0.000 1.281 290 A HN 1.434 nan 8.150 nan 0.000 0.402 291 V N -1.018 119.141 119.914 0.409 0.000 3.178 291 V HA 0.929 5.049 4.120 0.000 0.000 0.302 291 V C -0.201 176.080 176.094 0.313 0.000 1.262 291 V CA -0.534 62.000 62.300 0.390 0.000 1.030 291 V CB 1.336 33.454 31.823 0.492 0.000 1.074 291 V HN 1.345 nan 8.190 nan 0.000 0.438 292 S N -0.055 115.770 115.700 0.207 0.000 2.595 292 S HA 0.864 5.334 4.470 0.000 0.000 0.281 292 S C 0.066 174.445 174.600 -0.369 0.000 1.117 292 S CA 0.184 58.388 58.200 0.006 0.000 0.873 292 S CB 1.839 65.039 63.200 0.001 0.000 1.108 292 S HN 1.751 nan 8.310 nan 0.000 0.477 293 G N 0.233 108.430 108.800 -1.005 0.000 2.588 293 G HA2 0.491 4.451 3.960 0.000 0.000 0.281 293 G HA3 0.491 4.451 3.960 0.000 0.000 0.281 293 G C 0.994 175.673 174.900 -0.369 0.000 1.236 293 G CA 0.003 44.353 45.100 -1.251 0.000 0.969 293 G HN 1.944 nan 8.290 nan 0.000 0.504 294 G N -2.093 106.619 108.800 -0.146 0.000 2.153 294 G HA2 0.209 4.169 3.960 0.000 0.000 0.252 294 G HA3 0.209 4.169 3.960 0.000 0.000 0.252 294 G C 1.450 176.407 174.900 0.095 0.000 0.994 294 G CA 1.070 46.194 45.100 0.039 0.000 0.698 294 G HN 2.563 nan 8.290 nan 0.000 0.521 295 G N -1.436 107.424 108.800 0.100 0.000 2.148 295 G HA2 -0.275 3.685 3.960 0.000 0.000 0.254 295 G HA3 -0.275 3.685 3.960 0.000 0.000 0.254 295 G C 0.410 175.198 174.900 -0.187 0.000 0.981 295 G CA 0.965 45.917 45.100 -0.248 0.000 0.670 295 G HN 1.073 nan 8.290 nan 0.000 0.528 296 R N 0.409 120.858 120.500 -0.085 0.000 2.390 296 R HA 0.514 4.854 4.340 0.000 0.000 0.291 296 R C 1.129 177.434 176.300 0.008 0.000 1.070 296 R CA 0.151 56.221 56.100 -0.049 0.000 1.014 296 R CB 0.923 31.199 30.300 -0.041 0.000 1.007 296 R HN 0.251 nan 8.270 nan 0.000 0.466 297 G N 1.914 110.741 108.800 0.046 0.000 2.543 297 G HA2 0.343 4.303 3.960 0.000 0.000 0.290 297 G HA3 0.343 4.303 3.960 0.000 0.000 0.290 297 G C -0.350 174.648 174.900 0.165 0.000 1.310 297 G CA -0.648 44.547 45.100 0.159 0.000 1.025 297 G HN 0.343 nan 8.290 nan 0.000 0.502 298 I N 0.777 121.502 120.570 0.258 0.000 2.330 298 I HA 0.219 4.389 4.170 0.000 0.000 0.286 298 I C 0.847 177.092 176.117 0.214 0.000 1.025 298 I CA -0.604 60.806 61.300 0.184 0.000 1.197 298 I CB 1.150 39.227 38.000 0.129 0.000 1.358 298 I HN 0.664 nan 8.210 nan 0.000 0.467 299 E N 6.071 126.332 120.200 0.102 0.000 2.216 299 E HA 0.008 4.358 4.350 0.000 0.000 0.192 299 E C 0.411 177.038 176.600 0.046 0.000 0.988 299 E CA 1.037 57.475 56.400 0.064 0.000 0.834 299 E CB 0.440 30.149 29.700 0.015 0.000 0.772 299 E HN 0.534 nan 8.360 nan 0.000 0.479 300 R N -1.056 119.454 120.500 0.017 0.000 2.579 300 R HA 0.397 4.737 4.340 0.000 0.000 0.260 300 R C -1.976 174.268 176.300 -0.093 0.000 1.103 300 R CA -0.509 55.571 56.100 -0.034 0.000 0.942 300 R CB 1.718 31.976 30.300 -0.070 0.000 1.251 300 R HN -0.080 nan 8.270 nan 0.000 0.450 301 V N 3.475 123.316 119.914 -0.121 0.000 2.448 301 V HA 0.385 4.505 4.120 0.000 0.000 0.295 301 V C -0.874 175.082 176.094 -0.229 0.000 1.025 301 V CA -0.735 61.416 62.300 -0.250 0.000 0.859 301 V CB 1.828 33.430 31.823 -0.369 0.000 0.988 301 V HN 0.679 nan 8.190 nan 0.000 0.431 302 D N 4.354 124.591 120.400 -0.273 0.000 2.192 302 D HA 0.655 5.295 4.640 0.000 0.000 0.246 302 D C -0.553 175.772 176.300 0.042 0.000 1.042 302 D CA -0.021 53.898 54.000 -0.134 0.000 0.847 302 D CB 2.335 42.911 40.800 -0.372 0.000 1.186 302 D HN 0.333 nan 8.370 nan 0.000 0.461 303 I N 1.000 121.678 120.570 0.180 0.000 2.498 303 I HA 0.283 4.453 4.170 0.000 0.000 0.290 303 I C -0.362 175.770 176.117 0.025 0.000 1.032 303 I CA -0.562 60.813 61.300 0.124 0.000 1.073 303 I CB 1.961 39.970 38.000 0.015 0.000 1.251 303 I HN 0.143 nan 8.210 nan 0.000 0.426 304 S N 5.993 121.549 115.700 -0.239 0.000 2.521 304 S HA 0.608 5.078 4.470 0.000 0.000 0.295 304 S C 0.096 174.493 174.600 -0.339 0.000 1.098 304 S CA -0.602 57.245 58.200 -0.588 0.000 0.999 304 S CB 1.292 63.559 63.200 -1.555 0.000 1.034 304 S HN 0.614 nan 8.310 nan 0.000 0.483 305 L N 2.879 123.936 121.223 -0.276 0.000 2.766 305 L HA 0.354 4.694 4.340 0.000 0.000 0.242 305 L C 0.094 176.867 176.870 -0.161 0.000 1.136 305 L CA 0.061 54.800 54.840 -0.170 0.000 0.933 305 L CB 0.066 42.055 42.059 -0.117 0.000 1.241 305 L HN 0.710 nan 8.230 nan 0.000 0.522 306 D N -1.430 118.839 120.400 -0.219 0.000 2.740 306 D HA 0.213 4.853 4.640 0.000 0.000 0.301 306 D C 1.027 177.236 176.300 -0.151 0.000 1.408 306 D CA 0.019 53.922 54.000 -0.161 0.000 0.808 306 D CB 0.434 41.145 40.800 -0.148 0.000 1.128 306 D HN 0.064 nan 8.370 nan 0.000 0.465 307 G N -0.182 108.528 108.800 -0.149 0.000 2.147 307 G HA2 0.027 3.987 3.960 0.000 0.000 0.244 307 G HA3 0.027 3.987 3.960 0.000 0.000 0.244 307 G C 1.158 176.019 174.900 -0.064 0.000 1.005 307 G CA 0.281 45.340 45.100 -0.069 0.000 0.713 307 G HN 1.452 nan 8.290 nan 0.000 0.515 308 G N -1.110 107.514 108.800 -0.292 0.000 2.143 308 G HA2 -0.298 3.662 3.960 0.000 0.000 0.248 308 G HA3 -0.298 3.662 3.960 0.000 0.000 0.248 308 G C 1.040 175.843 174.900 -0.161 0.000 0.991 308 G CA 1.346 46.219 45.100 -0.377 0.000 0.689 308 G HN 0.953 nan 8.290 nan 0.000 0.522 309 K N -0.414 119.871 120.400 -0.191 0.000 2.057 309 K HA 0.016 4.336 4.320 0.000 0.000 0.206 309 K C 0.939 177.467 176.600 -0.118 0.000 1.050 309 K CA 1.265 57.503 56.287 -0.080 0.000 0.935 309 K CB -0.009 32.449 32.500 -0.070 0.000 0.715 309 K HN 0.446 nan 8.250 nan 0.000 0.439 310 N N -0.935 117.561 118.700 -0.340 0.000 2.225 310 N HA 0.198 4.938 4.740 0.000 0.000 0.298 310 N C -1.581 173.584 175.510 -0.576 0.000 1.076 310 N CA -0.466 52.417 53.050 -0.278 0.000 0.792 310 N CB 1.534 39.935 38.487 -0.143 0.000 1.498 310 N HN -0.037 nan 8.380 nan 0.000 0.474 311 W N 0.617 121.879 121.300 -0.064 0.000 2.844 311 W HA 0.665 5.325 4.660 0.000 0.000 0.340 311 W C -0.231 176.243 176.519 -0.075 0.000 1.093 311 W CA -0.691 56.599 57.345 -0.092 0.000 1.212 311 W CB 1.306 30.688 29.460 -0.130 0.000 1.422 311 W HN -0.028 nan 8.180 nan 0.000 0.515 312 V N 1.465 121.463 119.914 0.140 0.000 2.914 312 V HA 0.363 4.483 4.120 0.000 0.000 0.314 312 V C -0.649 175.482 176.094 0.062 0.000 1.084 312 V CA -1.235 61.107 62.300 0.070 0.000 0.963 312 V CB 2.085 33.919 31.823 0.020 0.000 1.025 312 V HN 0.565 nan 8.190 nan 0.000 0.432 313 E N 2.972 123.192 120.200 0.034 0.000 2.197 313 E HA 0.693 5.043 4.350 0.000 0.000 0.281 313 E C -0.278 176.329 176.600 0.012 0.000 0.995 313 E CA -0.424 55.982 56.400 0.011 0.000 0.808 313 E CB 1.670 31.371 29.700 0.002 0.000 1.093 313 E HN 0.853 nan 8.360 nan 0.000 0.394 314 A N 3.223 126.042 122.820 -0.002 0.000 2.257 314 A HA 0.442 4.762 4.320 0.000 0.000 0.289 314 A C 0.011 177.627 177.584 0.052 0.000 1.095 314 A CA -0.272 51.788 52.037 0.039 0.000 0.836 314 A CB 0.732 19.777 19.000 0.075 0.000 1.111 314 A HN 0.779 nan 8.150 nan 0.000 0.497 315 S N 0.087 115.833 115.700 0.077 0.000 2.632 315 S HA 0.680 5.150 4.470 0.000 0.000 0.271 315 S C -0.162 174.494 174.600 0.092 0.000 1.260 315 S CA -0.743 57.499 58.200 0.070 0.000 1.010 315 S CB 0.738 63.969 63.200 0.053 0.000 0.965 315 S HN 0.922 nan 8.310 nan 0.000 0.534 316 R N 0.038 120.590 120.500 0.087 0.000 2.673 316 R HA 0.731 5.071 4.340 0.000 0.000 0.281 316 R C -1.600 174.719 176.300 0.032 0.000 0.991 316 R CA -0.701 55.434 56.100 0.059 0.000 0.896 316 R CB 1.518 31.852 30.300 0.056 0.000 1.201 316 R HN 0.629 nan 8.270 nan 0.000 0.457 317 T N 1.509 116.003 114.554 -0.101 0.000 2.956 317 T HA 0.289 4.639 4.350 0.000 0.000 0.312 317 T C -0.304 174.243 174.700 -0.254 0.000 1.151 317 T CA -0.670 61.367 62.100 -0.106 0.000 1.024 317 T CB 2.691 71.514 68.868 -0.076 0.000 1.140 317 T HN 0.593 nan 8.240 nan 0.000 0.473 318 Q N 0.793 120.417 119.800 -0.292 0.000 3.068 318 Q HA 0.339 4.679 4.340 0.000 0.000 0.219 318 Q C -0.069 175.351 176.000 -0.965 0.000 1.163 318 Q CA -0.723 54.678 55.803 -0.670 0.000 0.316 318 Q CB 0.273 28.717 28.738 -0.491 0.000 5.753 318 Q HN 0.611 nan 8.270 nan 0.000 0.323 319 E N 2.615 122.265 120.200 -0.918 0.000 2.529 319 E HA -0.012 4.338 4.350 0.000 0.000 0.259 319 E C -2.300 174.186 176.600 -0.189 0.000 0.966 319 E CA -1.192 54.958 56.400 -0.418 0.000 0.937 319 E CB 0.467 30.055 29.700 -0.186 0.000 0.923 319 E HN 0.082 nan 8.360 nan 0.000 0.468 320 P HA 0.087 nan 4.420 nan 0.000 0.271 320 P C 0.602 177.884 177.300 -0.031 0.000 1.218 320 P CA 0.402 63.476 63.100 -0.043 0.000 0.780 320 P CB 1.130 32.827 31.700 -0.004 0.000 0.901 321 G N 1.632 110.417 108.800 -0.025 0.000 3.757 321 G HA2 -0.286 3.674 3.960 0.000 0.000 0.215 321 G HA3 -0.286 3.674 3.960 0.000 0.000 0.215 321 G C 0.365 175.253 174.900 -0.021 0.000 1.411 321 G CA 0.158 45.248 45.100 -0.018 0.000 0.896 321 G HN 0.750 nan 8.290 nan 0.000 0.581 322 K N 1.944 122.326 120.400 -0.030 0.000 2.600 322 K HA 0.050 4.370 4.320 0.000 0.000 0.280 322 K C 0.507 177.092 176.600 -0.026 0.000 0.971 322 K CA 0.629 56.894 56.287 -0.037 0.000 1.053 322 K CB 0.183 32.652 32.500 -0.052 0.000 0.856 322 K HN 0.555 nan 8.250 nan 0.000 0.495 323 Q N 3.544 123.327 119.800 -0.027 0.000 2.256 323 Q HA 0.039 4.379 4.340 0.000 0.000 0.254 323 Q C -1.357 174.643 176.000 0.001 0.000 0.916 323 Q CA -0.561 55.238 55.803 -0.006 0.000 0.932 323 Q CB 0.703 29.431 28.738 -0.017 0.000 1.207 323 Q HN 0.522 nan 8.270 nan 0.000 0.426 324 Y N 5.375 125.636 120.300 -0.066 0.000 2.402 324 Y HA 0.331 4.881 4.550 0.000 0.000 0.333 324 Y C -0.962 174.919 175.900 -0.032 0.000 1.076 324 Y CA -0.019 58.045 58.100 -0.061 0.000 1.299 324 Y CB 0.345 38.779 38.460 -0.043 0.000 1.197 324 Y HN 0.490 nan 8.280 nan 0.000 0.517 325 I N 5.427 125.528 120.570 -0.783 0.000 2.498 325 I HA 0.182 4.352 4.170 0.000 0.000 0.290 325 I C 0.697 176.340 176.117 -0.791 0.000 1.032 325 I CA -0.532 60.393 61.300 -0.624 0.000 1.073 325 I CB 2.067 39.972 38.000 -0.158 0.000 1.251 325 I HN 0.641 nan 8.210 nan 0.000 0.426 326 S N 3.881 119.244 115.700 -0.563 0.000 2.338 326 S HA 0.018 4.488 4.470 0.000 0.000 0.218 326 S C 0.705 175.229 174.600 -0.127 0.000 1.032 326 S CA 1.203 59.207 58.200 -0.327 0.000 0.999 326 S CB 0.085 63.226 63.200 -0.099 0.000 0.905 326 S HN 0.653 nan 8.310 nan 0.000 0.439 327 E N 1.250 121.402 120.200 -0.080 0.000 2.267 327 E HA 0.285 4.635 4.350 0.000 0.000 0.241 327 E C -1.082 175.498 176.600 -0.033 0.000 0.950 327 E CA -0.238 56.130 56.400 -0.053 0.000 0.776 327 E CB 0.814 30.478 29.700 -0.060 0.000 1.207 327 E HN 0.345 nan 8.360 nan 0.000 0.436 328 H N 0.563 119.562 119.070 -0.118 0.000 3.046 328 H HA 0.087 4.643 4.556 0.000 0.000 0.363 328 H C 0.750 176.029 175.328 -0.082 0.000 1.203 328 H CA -0.642 55.342 56.048 -0.107 0.000 1.169 328 H CB 1.832 31.508 29.762 -0.144 0.000 1.851 328 H HN 0.324 nan 8.280 nan 0.000 0.546 329 S N 1.710 117.665 115.700 0.426 0.000 2.399 329 S HA -0.182 4.288 4.470 0.000 0.000 0.231 329 S C 1.819 176.469 174.600 0.082 0.000 1.022 329 S CA 1.421 59.737 58.200 0.193 0.000 0.983 329 S CB -0.305 62.989 63.200 0.158 0.000 0.803 329 S HN 0.563 nan 8.310 nan 0.000 0.480 330 S N 1.979 117.639 115.700 -0.066 0.000 2.453 330 S HA 0.034 4.504 4.470 0.000 0.000 0.231 330 S C 1.071 175.608 174.600 -0.105 0.000 1.005 330 S CA 0.260 58.346 58.200 -0.190 0.000 0.949 330 S CB -0.921 62.031 63.200 -0.414 0.000 0.774 330 S HN 0.753 nan 8.310 nan 0.000 0.510 331 S N 1.392 117.043 115.700 -0.081 0.000 2.592 331 S HA 0.348 4.818 4.470 0.000 0.000 0.271 331 S C -0.718 173.929 174.600 0.079 0.000 1.326 331 S CA -0.772 57.450 58.200 0.036 0.000 1.024 331 S CB 0.590 63.802 63.200 0.020 0.000 0.921 331 S HN 0.193 nan 8.310 nan 0.000 0.527 332 D N 1.722 122.222 120.400 0.167 0.000 2.468 332 D HA 0.146 4.786 4.640 0.000 0.000 0.218 332 D C 1.145 177.524 176.300 0.132 0.000 1.155 332 D CA -0.238 53.868 54.000 0.177 0.000 0.924 332 D CB 1.059 42.052 40.800 0.321 0.000 1.029 332 D HN 0.787 nan 8.370 nan 0.000 0.515 333 K N 0.700 121.047 120.400 -0.087 0.000 2.283 333 K HA -0.105 4.215 4.320 0.000 0.000 0.202 333 K C 0.885 177.376 176.600 -0.181 0.000 1.048 333 K CA 0.578 56.730 56.287 -0.225 0.000 0.948 333 K CB -0.002 32.199 32.500 -0.498 0.000 0.742 333 K HN 0.337 nan 8.250 nan 0.000 0.458 334 W N 1.673 123.049 121.300 0.128 0.000 3.353 334 W HA 0.325 4.985 4.660 -0.000 0.000 0.304 334 W C 0.456 177.055 176.519 0.134 0.000 1.273 334 W CA -0.786 56.625 57.345 0.109 0.000 1.773 334 W CB 0.461 29.974 29.460 0.089 0.000 1.095 334 W HN 0.081 nan 8.180 nan 0.000 0.676 335 A N 0.535 123.567 122.820 0.354 0.000 2.354 335 A HA 0.644 4.964 4.320 0.000 0.000 0.321 335 A C -0.548 177.274 177.584 0.396 0.000 1.125 335 A CA -0.849 51.374 52.037 0.312 0.000 0.799 335 A CB 0.471 19.677 19.000 0.343 0.000 1.293 335 A HN 0.208 nan 8.150 nan 0.000 0.452 336 W N 0.910 122.316 121.300 0.176 0.000 1.975 336 W HA 0.509 5.169 4.660 0.000 0.000 0.359 336 W C -1.011 175.604 176.519 0.161 0.000 1.363 336 W CA -1.014 56.430 57.345 0.165 0.000 1.376 336 W CB -0.882 28.652 29.460 0.122 0.000 1.231 336 W HN 0.343 nan 8.180 nan 0.000 0.641 337 V N 2.911 122.978 119.914 0.255 0.000 2.531 337 V HA 0.315 4.435 4.120 0.000 0.000 0.301 337 V C 0.097 176.113 176.094 -0.130 0.000 1.034 337 V CA -1.112 61.142 62.300 -0.077 0.000 0.865 337 V CB 1.174 32.861 31.823 -0.226 0.000 0.995 337 V HN 0.490 nan 8.190 nan 0.000 0.424 338 L N 5.726 126.811 121.223 -0.230 0.000 2.292 338 L HA 0.604 4.944 4.340 0.000 0.000 0.284 338 L C -0.425 176.379 176.870 -0.110 0.000 1.065 338 L CA -0.304 54.378 54.840 -0.264 0.000 0.806 338 L CB 0.861 42.722 42.059 -0.330 0.000 1.175 338 L HN 0.720 nan 8.230 nan 0.000 0.431 339 F N 1.174 121.036 119.950 -0.147 0.000 2.522 339 F HA 0.794 5.321 4.527 0.000 0.000 0.324 339 F C -0.408 175.342 175.800 -0.083 0.000 1.077 339 F CA -1.032 56.907 58.000 -0.101 0.000 0.944 339 F CB 1.554 40.501 39.000 -0.089 0.000 1.175 339 F HN 0.497 nan 8.300 nan 0.000 0.468 340 E N 2.589 122.862 120.200 0.121 0.000 2.308 340 E HA 0.777 5.127 4.350 0.000 0.000 0.275 340 E C -2.137 174.531 176.600 0.113 0.000 0.890 340 E CA -0.891 55.539 56.400 0.050 0.000 0.754 340 E CB 1.871 31.549 29.700 -0.036 0.000 1.207 340 E HN 1.156 nan 8.360 nan 0.000 0.426 341 A N 2.794 125.674 122.820 0.100 0.000 2.408 341 A HA 0.621 4.941 4.320 0.000 0.000 0.295 341 A C -0.804 176.801 177.584 0.035 0.000 1.040 341 A CA -0.769 51.308 52.037 0.067 0.000 0.707 341 A CB 1.727 20.773 19.000 0.077 0.000 1.235 341 A HN 0.541 nan 8.150 nan 0.000 0.418 342 T N 3.162 117.727 114.554 0.018 0.000 2.780 342 T HA 0.562 4.912 4.350 0.000 0.000 0.294 342 T C 0.257 174.959 174.700 0.003 0.000 0.949 342 T CA 0.244 62.349 62.100 0.007 0.000 1.074 342 T CB -0.091 68.778 68.868 0.002 0.000 0.910 342 T HN 0.719 nan 8.240 nan 0.000 0.501 343 I N -0.428 120.141 120.570 -0.002 0.000 2.957 343 I HA 0.706 4.876 4.170 0.000 0.000 0.310 343 I C -0.997 175.113 176.117 -0.011 0.000 1.063 343 I CA -1.101 60.194 61.300 -0.008 0.000 1.033 343 I CB 2.178 40.170 38.000 -0.013 0.000 1.230 343 I HN 0.221 nan 8.210 nan 0.000 0.447 344 D N 3.767 124.159 120.400 -0.015 0.000 2.349 344 D HA 0.426 5.066 4.640 0.000 0.000 0.232 344 D C -0.719 175.571 176.300 -0.017 0.000 1.071 344 D CA -0.003 53.989 54.000 -0.014 0.000 0.832 344 D CB 2.251 43.043 40.800 -0.013 0.000 1.086 344 D HN 0.545 nan 8.370 nan 0.000 0.504 345 V N 0.673 120.579 119.914 -0.015 0.000 2.409 345 V HA 0.601 4.721 4.120 0.000 0.000 0.291 345 V C 0.700 176.787 176.094 -0.013 0.000 1.020 345 V CA -0.643 61.648 62.300 -0.015 0.000 0.848 345 V CB 1.508 33.322 31.823 -0.015 0.000 0.990 345 V HN 0.481 nan 8.190 nan 0.000 0.430 346 S N 2.209 117.901 115.700 -0.014 0.000 2.733 346 S HA 0.339 4.809 4.470 0.000 0.000 0.247 346 S C 0.201 174.795 174.600 -0.011 0.000 1.043 346 S CA 0.130 58.324 58.200 -0.011 0.000 1.066 346 S CB 0.118 63.311 63.200 -0.012 0.000 1.045 346 S HN 1.074 nan 8.310 nan 0.000 0.586 347 Q N 0.231 120.024 119.800 -0.012 0.000 2.630 347 Q HA 0.349 4.689 4.340 0.000 0.000 0.295 347 Q C -1.647 174.346 176.000 -0.012 0.000 0.944 347 Q CA -0.489 55.307 55.803 -0.012 0.000 0.766 347 Q CB 1.325 30.054 28.738 -0.014 0.000 1.471 347 Q HN 0.125 nan 8.270 nan 0.000 0.416 348 T N 2.360 116.908 114.554 -0.010 0.000 2.817 348 T HA 0.273 4.623 4.350 0.000 0.000 0.295 348 T C -0.920 173.772 174.700 -0.014 0.000 0.958 348 T CA 0.598 62.693 62.100 -0.009 0.000 1.157 348 T CB 0.060 68.925 68.868 -0.005 0.000 0.898 348 T HN 0.445 nan 8.240 nan 0.000 0.536 349 T N 3.972 118.516 114.554 -0.016 0.000 2.881 349 T HA 0.282 4.632 4.350 0.000 0.000 0.291 349 T C -0.298 174.387 174.700 -0.023 0.000 0.990 349 T CA -0.779 61.307 62.100 -0.024 0.000 0.976 349 T CB 1.610 70.460 68.868 -0.030 0.000 0.970 349 T HN 0.572 nan 8.240 nan 0.000 0.438 350 E N 2.643 122.827 120.200 -0.025 0.000 2.217 350 E HA 0.323 4.673 4.350 0.000 0.000 0.279 350 E C -0.322 176.252 176.600 -0.043 0.000 1.068 350 E CA -0.394 55.993 56.400 -0.022 0.000 0.882 350 E CB 0.689 30.382 29.700 -0.012 0.000 1.039 350 E HN 0.492 nan 8.360 nan 0.000 0.418 351 V N 6.161 126.050 119.914 -0.042 0.000 2.472 351 V HA 0.526 4.646 4.120 0.000 0.000 0.290 351 V C -0.555 175.514 176.094 -0.042 0.000 1.037 351 V CA -0.479 61.787 62.300 -0.056 0.000 0.908 351 V CB 1.078 32.870 31.823 -0.050 0.000 0.985 351 V HN 0.565 nan 8.190 nan 0.000 0.454 352 I N 6.084 126.630 120.570 -0.040 0.000 2.509 352 I HA 0.800 4.970 4.170 0.000 0.000 0.293 352 I C 0.073 176.234 176.117 0.073 0.000 1.020 352 I CA -0.776 60.553 61.300 0.048 0.000 1.088 352 I CB 1.937 40.008 38.000 0.119 0.000 1.267 352 I HN 0.818 nan 8.210 nan 0.000 0.430 353 A N 6.529 129.379 122.820 0.049 0.000 2.355 353 A HA 0.841 5.161 4.320 0.000 0.000 0.317 353 A C -0.813 176.673 177.584 -0.162 0.000 1.094 353 A CA -0.583 51.409 52.037 -0.075 0.000 0.764 353 A CB 1.331 20.241 19.000 -0.149 0.000 1.230 353 A HN 0.791 nan 8.150 nan 0.000 0.448 354 K N 0.859 121.040 120.400 -0.364 0.000 2.512 354 K HA 0.861 5.181 4.320 0.000 0.000 0.263 354 K C -0.880 175.469 176.600 -0.419 0.000 0.966 354 K CA -0.611 55.400 56.287 -0.460 0.000 0.851 354 K CB 2.242 34.197 32.500 -0.909 0.000 1.395 354 K HN 1.003 nan 8.250 nan 0.000 0.440 355 A N 1.247 123.904 122.820 -0.273 0.000 2.384 355 A HA 0.747 5.067 4.320 0.000 0.000 0.312 355 A C -1.266 176.234 177.584 -0.139 0.000 1.113 355 A CA -0.841 51.078 52.037 -0.198 0.000 0.779 355 A CB 1.948 20.879 19.000 -0.114 0.000 1.307 355 A HN 0.381 nan 8.150 nan 0.000 0.436 356 V N 2.550 122.400 119.914 -0.107 0.000 2.525 356 V HA 0.376 4.497 4.120 0.000 0.000 0.299 356 V C -0.797 175.283 176.094 -0.023 0.000 1.034 356 V CA -0.672 61.586 62.300 -0.072 0.000 0.863 356 V CB 1.660 33.421 31.823 -0.104 0.000 0.999 356 V HN 1.120 nan 8.190 nan 0.000 0.423 357 D N 3.104 123.503 120.400 -0.002 0.000 2.451 357 D HA 0.171 4.811 4.640 0.000 0.000 0.259 357 D C 1.448 177.754 176.300 0.011 0.000 1.201 357 D CA 0.163 54.175 54.000 0.021 0.000 1.028 357 D CB 1.032 41.846 40.800 0.024 0.000 1.095 357 D HN 0.444 nan 8.370 nan 0.000 0.539 358 S N -1.117 114.593 115.700 0.017 0.000 2.442 358 S HA -0.095 4.375 4.470 0.000 0.000 0.236 358 S C 1.631 176.224 174.600 -0.012 0.000 1.007 358 S CA 0.639 58.840 58.200 0.002 0.000 0.965 358 S CB -0.670 62.529 63.200 -0.001 0.000 0.773 358 S HN 0.676 nan 8.310 nan 0.000 0.504 359 A N 0.178 122.991 122.820 -0.012 0.000 2.415 359 A HA 0.779 5.099 4.320 0.000 0.000 0.248 359 A C 1.399 178.976 177.584 -0.013 0.000 1.299 359 A CA 0.445 52.473 52.037 -0.014 0.000 0.899 359 A CB -0.953 18.038 19.000 -0.015 0.000 0.997 359 A HN 1.581 nan 8.150 nan 0.000 0.506 360 A N -0.463 122.349 122.820 -0.014 0.000 2.861 360 A HA -0.188 4.132 4.320 0.000 0.000 0.261 360 A C 0.321 177.897 177.584 -0.014 0.000 1.351 360 A CA 0.793 52.819 52.037 -0.019 0.000 0.904 360 A CB -2.605 16.383 19.000 -0.020 0.000 1.076 360 A HN 0.555 nan 8.150 nan 0.000 0.729 361 N N -0.347 118.349 118.700 -0.006 0.000 2.454 361 N HA 0.373 5.113 4.740 0.000 0.000 0.254 361 N C 0.387 175.900 175.510 0.006 0.000 1.228 361 N CA 0.957 54.010 53.050 0.004 0.000 0.900 361 N CB 1.174 39.667 38.487 0.011 0.000 1.089 361 N HN 1.072 nan 8.380 nan 0.000 0.449 362 V N -0.492 119.435 119.914 0.023 0.000 3.019 362 V HA 0.479 4.599 4.120 0.000 0.000 0.317 362 V C -0.034 176.116 176.094 0.093 0.000 1.094 362 V CA -1.038 61.286 62.300 0.040 0.000 1.000 362 V CB 1.708 33.565 31.823 0.056 0.000 1.060 362 V HN 0.462 nan 8.190 nan 0.000 0.443 363 Q N 2.145 122.040 119.800 0.159 0.000 2.235 363 Q HA 0.447 4.787 4.340 0.000 0.000 0.250 363 Q C -2.495 173.687 176.000 0.303 0.000 0.909 363 Q CA -1.870 54.081 55.803 0.247 0.000 0.910 363 Q CB 1.632 30.568 28.738 0.331 0.000 1.223 363 Q HN 0.625 nan 8.270 nan 0.000 0.432 364 P HA -0.084 nan 4.420 nan 0.000 0.268 364 P C -0.001 177.059 177.300 -0.401 0.000 1.205 364 P CA 0.300 63.368 63.100 -0.053 0.000 0.771 364 P CB 0.911 32.586 31.700 -0.042 0.000 0.858 365 E N 2.582 122.365 120.200 -0.695 0.000 2.051 365 E HA -0.173 4.177 4.350 0.000 0.000 0.192 365 E C -0.180 175.943 176.600 -0.795 0.000 0.991 365 E CA 1.103 56.605 56.400 -1.496 0.000 0.799 365 E CB 0.104 29.203 29.700 -1.003 0.000 0.748 365 E HN 0.545 nan 8.360 nan 0.000 0.449 366 N N -1.043 117.421 118.700 -0.394 0.000 2.284 366 N HA 0.099 4.839 4.740 0.000 0.000 0.300 366 N C 0.648 176.112 175.510 -0.077 0.000 1.047 366 N CA -0.251 52.686 53.050 -0.188 0.000 0.821 366 N CB 2.421 40.827 38.487 -0.135 0.000 1.337 366 N HN -0.173 nan 8.380 nan 0.000 0.482 367 V N 0.766 120.675 119.914 -0.008 0.000 2.277 367 V HA -0.334 3.786 4.120 0.000 0.000 0.253 367 V C 1.541 177.704 176.094 0.114 0.000 1.067 367 V CA 1.777 64.117 62.300 0.066 0.000 1.047 367 V CB -0.755 31.135 31.823 0.112 0.000 0.649 367 V HN 0.653 nan 8.190 nan 0.000 0.447 368 E N 1.921 122.171 120.200 0.084 0.000 2.136 368 E HA -0.243 4.107 4.350 0.000 0.000 0.202 368 E C 2.377 179.026 176.600 0.081 0.000 1.019 368 E CA 2.178 58.624 56.400 0.077 0.000 0.819 368 E CB -0.600 29.102 29.700 0.003 0.000 0.739 368 E HN 0.901 nan 8.360 nan 0.000 0.458 369 S N -0.347 115.375 115.700 0.036 0.000 2.453 369 S HA -0.081 4.389 4.470 0.000 0.000 0.231 369 S C 1.826 176.462 174.600 0.060 0.000 1.005 369 S CA 0.904 59.121 58.200 0.029 0.000 0.949 369 S CB -0.059 63.135 63.200 -0.010 0.000 0.774 369 S HN 0.243 nan 8.310 nan 0.000 0.510 370 V N -4.720 115.243 119.914 0.081 0.000 3.477 370 V HA 0.428 4.548 4.120 0.000 0.000 0.297 370 V C 0.460 176.620 176.094 0.110 0.000 1.433 370 V CA -1.336 61.011 62.300 0.078 0.000 1.052 370 V CB -1.506 30.343 31.823 0.044 0.000 0.895 370 V HN 0.495 nan 8.190 nan 0.000 0.438 371 W N 4.262 125.563 121.300 0.000 0.000 2.409 371 W HA 0.270 4.930 4.660 0.000 0.000 0.338 371 W C 0.304 176.827 176.519 0.005 0.000 1.273 371 W CA 1.476 58.824 57.345 0.006 0.000 1.299 371 W CB 0.201 29.659 29.460 -0.002 0.000 1.192 371 W HN 0.737 nan 8.180 nan 0.000 0.565 372 N N 3.596 121.923 118.700 -0.620 0.000 2.331 372 N HA 0.236 4.976 4.740 0.000 0.000 0.280 372 N C -0.278 174.567 175.510 -1.108 0.000 1.155 372 N CA -0.905 51.817 53.050 -0.547 0.000 0.822 372 N CB 1.158 39.530 38.487 -0.191 0.000 1.619 372 N HN 0.351 nan 8.380 nan 0.000 0.476 373 L N 0.630 121.444 121.223 -0.682 0.000 2.021 373 L HA -0.076 4.264 4.340 0.000 0.000 0.215 373 L C 1.877 178.573 176.870 -0.290 0.000 1.074 373 L CA 1.837 56.352 54.840 -0.541 0.000 0.760 373 L CB -0.448 41.238 42.059 -0.622 0.000 0.889 373 L HN 0.674 nan 8.230 nan 0.000 0.433 374 R N -0.160 120.247 120.500 -0.155 0.000 2.299 374 R HA 0.209 4.549 4.340 0.000 0.000 0.197 374 R C 1.185 177.461 176.300 -0.040 0.000 0.971 374 R CA 0.619 56.728 56.100 0.016 0.000 1.030 374 R CB -0.980 29.388 30.300 0.114 0.000 0.932 374 R HN 0.510 nan 8.270 nan 0.000 0.477 375 G N 1.315 109.992 108.800 -0.205 0.000 2.273 375 G HA2 -0.260 3.700 3.960 0.000 0.000 0.280 375 G HA3 -0.260 3.700 3.960 0.000 0.000 0.280 375 G C 0.208 175.070 174.900 -0.063 0.000 1.047 375 G CA 0.568 45.560 45.100 -0.180 0.000 0.869 375 G HN 0.275 nan 8.290 nan 0.000 0.502 376 V N -2.678 117.197 119.914 -0.065 0.000 2.732 376 V HA 0.814 4.934 4.120 0.000 0.000 0.310 376 V C 1.408 177.490 176.094 -0.020 0.000 1.053 376 V CA -0.599 61.698 62.300 -0.006 0.000 0.957 376 V CB 1.648 33.503 31.823 0.053 0.000 1.018 376 V HN 1.134 nan 8.190 nan 0.000 0.452 377 L N -0.168 121.050 121.223 -0.009 0.000 3.717 377 L HA -0.150 4.190 4.340 0.000 0.000 0.411 377 L C 0.557 177.438 176.870 0.018 0.000 1.233 377 L CA 0.593 55.439 54.840 0.011 0.000 0.917 377 L CB -1.683 40.399 42.059 0.039 0.000 1.902 377 L HN 1.032 nan 8.230 nan 0.000 0.894 378 N N 1.597 120.300 118.700 0.005 0.000 2.396 378 N HA 0.037 4.777 4.740 0.000 0.000 0.287 378 N C 1.129 176.669 175.510 0.051 0.000 1.316 378 N CA 1.051 54.114 53.050 0.021 0.000 0.972 378 N CB 0.502 38.998 38.487 0.016 0.000 1.341 378 N HN 0.392 nan 8.380 nan 0.000 0.487 379 T N -0.961 113.636 114.554 0.072 0.000 3.132 379 T HA 0.217 4.567 4.350 0.000 0.000 0.274 379 T C 0.518 175.303 174.700 0.142 0.000 1.011 379 T CA -0.575 61.592 62.100 0.112 0.000 0.899 379 T CB -0.268 68.676 68.868 0.127 0.000 1.089 379 T HN 0.204 nan 8.240 nan 0.000 0.543 380 S N 2.162 117.924 115.700 0.102 0.000 2.605 380 S HA -0.051 4.419 4.470 0.000 0.000 0.309 380 S C 0.044 174.801 174.600 0.261 0.000 1.257 380 S CA -0.059 58.199 58.200 0.096 0.000 1.033 380 S CB -0.103 63.150 63.200 0.089 0.000 0.742 380 S HN 0.501 nan 8.310 nan 0.000 0.487 381 W N 3.478 124.831 121.300 0.088 0.000 2.322 381 W HA 0.092 4.752 4.660 0.000 0.000 0.328 381 W C 0.783 177.406 176.519 0.174 0.000 1.395 381 W CA -0.504 56.912 57.345 0.117 0.000 1.267 381 W CB -0.973 28.568 29.460 0.135 0.000 1.259 381 W HN 0.584 nan 8.180 nan 0.000 0.560 382 H N 4.592 123.825 119.070 0.273 0.000 2.819 382 H HA 0.272 4.828 4.556 0.000 0.000 0.303 382 H C -0.234 175.199 175.328 0.175 0.000 1.058 382 H CA 0.013 56.166 56.048 0.175 0.000 1.471 382 H CB 0.265 30.091 29.762 0.107 0.000 1.480 382 H HN 0.321 nan 8.280 nan 0.000 0.517 383 R N 4.234 124.927 120.500 0.323 0.000 2.387 383 R HA 0.452 4.792 4.340 0.000 0.000 0.314 383 R C -0.714 175.601 176.300 0.026 0.000 0.958 383 R CA -1.087 55.090 56.100 0.128 0.000 0.846 383 R CB 1.800 32.201 30.300 0.169 0.000 1.147 383 R HN 0.446 nan 8.270 nan 0.000 0.447 384 V N 0.698 120.569 119.914 -0.072 0.000 2.919 384 V HA 0.690 4.810 4.120 0.000 0.000 0.316 384 V C -1.027 175.058 176.094 -0.015 0.000 1.077 384 V CA -1.150 61.118 62.300 -0.054 0.000 0.977 384 V CB 1.959 33.711 31.823 -0.118 0.000 1.039 384 V HN 0.578 nan 8.190 nan 0.000 0.441 385 L N 3.405 124.629 121.223 0.003 0.000 2.343 385 L HA 0.670 5.010 4.340 0.000 0.000 0.278 385 L C -0.881 175.990 176.870 0.002 0.000 0.996 385 L CA -0.220 54.623 54.840 0.006 0.000 0.831 385 L CB 1.291 43.360 42.059 0.018 0.000 1.232 385 L HN 0.761 nan 8.230 nan 0.000 0.413 386 L N 5.418 126.638 121.223 -0.005 0.000 2.295 386 L HA 0.641 4.981 4.340 0.000 0.000 0.285 386 L C 0.041 176.909 176.870 -0.003 0.000 1.035 386 L CA -0.602 54.235 54.840 -0.006 0.000 0.806 386 L CB 1.423 43.475 42.059 -0.012 0.000 1.214 386 L HN 0.573 nan 8.230 nan 0.000 0.426 387 R N 2.693 123.193 120.500 -0.000 0.000 2.750 387 R HA 0.539 4.879 4.340 0.000 0.000 0.281 387 R C -0.948 175.352 176.300 -0.000 0.000 0.972 387 R CA -0.941 55.160 56.100 0.001 0.000 0.912 387 R CB 2.286 32.589 30.300 0.004 0.000 1.187 387 R HN 0.554 nan 8.270 nan 0.000 0.464 388 L N 2.985 124.207 121.223 -0.001 0.000 2.387 388 L HA 0.286 4.626 4.340 0.000 0.000 0.267 388 L C 0.626 177.496 176.870 0.000 0.000 1.197 388 L CA -0.229 54.610 54.840 -0.001 0.000 1.070 388 L CB 0.494 42.552 42.059 -0.002 0.000 1.349 388 L HN 0.717 nan 8.230 nan 0.000 0.422 389 G N 0.000 108.801 108.800 0.001 0.000 5.446 389 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 389 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 389 G CA 0.000 45.101 45.100 0.002 0.000 0.502 389 G HN 0.000 nan 8.290 nan 0.000 0.925