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 1wvx_1_A DATA FIRST_RESID 2 DATA SEQUENCE TVFRQENVDD YYDTGEELGS GQFAVVKKCR EKSTGLQYAA KFIKKRRTKS DATA SEQUENCE SRRGVSREDI EREVSILKEI QHPNVITLHE VYENKTDVIL ILELVAGGEL DATA SEQUENCE FDFLAEKESL TEEEATEFLK QILNGVYYLH SLQIAHFDLK PENIMLLDRN DATA SEQUENCE VPKPRIKIID FGLAHKIDFG NEFKNIFGTP EFVAPEIVNY EPLGLEADMW DATA SEQUENCE SIGVITYILL SGASPFLGDT KQETLANVSA VNYEFEDEYF SNTSALAKDF DATA SEQUENCE IRRLLVKDPK KRMTIQDSLQ HPWIK 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.294 174.700 -0.676 0.000 1.109 2 T CA 0.000 61.854 62.100 -0.409 0.000 1.349 2 T CB 0.000 68.643 68.868 -0.375 0.000 0.612 3 V N 3.829 123.467 119.914 -0.460 0.000 2.488 3 V HA 0.574 4.695 4.120 0.002 0.000 0.277 3 V C -0.222 175.648 176.094 -0.373 0.000 1.046 3 V CA -0.206 61.859 62.300 -0.392 0.000 0.986 3 V CB -0.116 31.595 31.823 -0.186 0.000 0.989 3 V HN 0.765 nan 8.190 nan 0.000 0.475 4 F N 2.741 122.640 119.950 -0.084 0.000 2.525 4 F HA 0.586 5.114 4.527 0.002 0.000 0.346 4 F C 0.987 176.690 175.800 -0.162 0.000 1.072 4 F CA -1.518 56.404 58.000 -0.130 0.000 1.033 4 F CB 0.569 39.503 39.000 -0.110 0.000 1.324 4 F HN 0.281 nan 8.300 nan 0.000 0.491 5 R N 1.257 121.721 120.500 -0.061 0.000 2.484 5 R HA 0.016 4.358 4.340 0.002 0.000 0.293 5 R C 0.503 176.782 176.300 -0.034 0.000 1.023 5 R CA -0.024 55.930 56.100 -0.243 0.000 1.037 5 R CB 0.371 30.154 30.300 -0.861 0.000 0.951 5 R HN 0.546 nan 8.270 nan 0.000 0.418 6 Q N 1.725 121.541 119.800 0.027 0.000 2.408 6 Q HA -0.021 4.320 4.340 0.002 0.000 0.205 6 Q C 0.214 176.315 176.000 0.168 0.000 0.919 6 Q CA 0.621 56.483 55.803 0.099 0.000 0.932 6 Q CB 0.351 29.128 28.738 0.065 0.000 1.058 6 Q HN 0.610 nan 8.270 nan 0.000 0.517 7 E N 1.354 121.684 120.200 0.218 0.000 2.404 7 E HA 0.019 4.371 4.350 0.002 0.000 0.261 7 E C -0.147 176.683 176.600 0.384 0.000 1.074 7 E CA -0.426 56.167 56.400 0.322 0.000 0.917 7 E CB 0.412 30.399 29.700 0.478 0.000 0.965 7 E HN -0.118 nan 8.360 nan 0.000 0.433 8 N N 1.135 120.011 118.700 0.293 0.000 2.438 8 N HA -0.082 4.660 4.740 0.002 0.000 0.267 8 N C 0.755 176.389 175.510 0.206 0.000 1.222 8 N CA 0.111 53.292 53.050 0.218 0.000 0.930 8 N CB 0.972 39.546 38.487 0.145 0.000 1.083 8 N HN 0.435 nan 8.380 nan 0.000 0.476 9 V N 3.472 123.409 119.914 0.038 0.000 2.439 9 V HA -0.238 3.883 4.120 0.002 0.000 0.253 9 V C 1.119 177.263 176.094 0.083 0.000 1.074 9 V CA 2.063 64.226 62.300 -0.229 0.000 1.076 9 V CB -0.413 31.194 31.823 -0.359 0.000 0.664 9 V HN 0.750 nan 8.190 nan 0.000 0.461 10 D N -0.618 119.851 120.400 0.116 0.000 2.378 10 D HA -0.083 4.558 4.640 0.002 0.000 0.227 10 D C 1.431 177.787 176.300 0.092 0.000 1.012 10 D CA 0.781 54.853 54.000 0.120 0.000 0.905 10 D CB 0.039 40.891 40.800 0.087 0.000 0.895 10 D HN 0.575 nan 8.370 nan 0.000 0.532 11 D N -0.668 119.793 120.400 0.101 0.000 2.271 11 D HA -0.048 4.593 4.640 0.002 0.000 0.206 11 D C 1.207 177.387 176.300 -0.199 0.000 0.967 11 D CA 0.599 54.564 54.000 -0.059 0.000 0.867 11 D CB 0.224 40.957 40.800 -0.111 0.000 0.960 11 D HN 0.350 nan 8.370 nan 0.000 0.509 12 Y N -1.420 118.888 120.300 0.014 0.000 2.462 12 Y HA 0.170 4.721 4.550 0.002 0.000 0.253 12 Y C 0.075 175.773 175.900 -0.336 0.000 1.095 12 Y CA -0.083 57.939 58.100 -0.129 0.000 1.283 12 Y CB 0.423 38.818 38.460 -0.109 0.000 1.138 12 Y HN -0.173 nan 8.280 nan 0.000 0.522 13 Y N -0.347 120.018 120.300 0.108 0.000 2.536 13 Y HA 0.413 4.964 4.550 0.002 0.000 0.347 13 Y C -0.505 175.430 175.900 0.059 0.000 1.000 13 Y CA -1.907 56.239 58.100 0.077 0.000 1.051 13 Y CB 1.178 39.663 38.460 0.041 0.000 1.259 13 Y HN -0.209 nan 8.280 nan 0.000 0.468 14 D N 1.650 122.186 120.400 0.228 0.000 2.493 14 D HA 0.177 4.819 4.640 0.002 0.000 0.235 14 D C -0.535 175.857 176.300 0.153 0.000 1.117 14 D CA -0.095 53.991 54.000 0.143 0.000 0.930 14 D CB 0.849 41.705 40.800 0.093 0.000 1.010 14 D HN 0.478 nan 8.370 nan 0.000 0.514 15 T N 0.464 115.107 114.554 0.148 0.000 2.932 15 T HA 0.477 4.828 4.350 0.002 0.000 0.312 15 T C 0.851 175.600 174.700 0.081 0.000 1.071 15 T CA -0.125 62.054 62.100 0.132 0.000 1.128 15 T CB 1.414 70.356 68.868 0.125 0.000 0.984 15 T HN 0.463 nan 8.240 nan 0.000 0.549 16 G N 0.566 109.410 108.800 0.074 0.000 3.000 16 G HA2 0.411 4.372 3.960 0.002 0.000 0.170 16 G HA3 0.411 4.372 3.960 0.002 0.000 0.170 16 G C -0.471 174.450 174.900 0.036 0.000 1.160 16 G CA -0.634 44.494 45.100 0.047 0.000 0.945 16 G HN 0.713 nan 8.290 nan 0.000 0.593 17 E N 0.516 120.736 120.200 0.034 0.000 2.598 17 E HA -0.031 4.320 4.350 0.002 0.000 0.273 17 E C -0.255 176.366 176.600 0.035 0.000 1.029 17 E CA 0.521 56.938 56.400 0.029 0.000 0.985 17 E CB 0.382 30.100 29.700 0.030 0.000 0.988 17 E HN 0.392 nan 8.360 nan 0.000 0.460 18 E N 3.631 123.847 120.200 0.027 0.000 2.175 18 E HA 0.131 4.483 4.350 0.002 0.000 0.278 18 E C 0.391 177.014 176.600 0.039 0.000 0.969 18 E CA -0.393 56.026 56.400 0.033 0.000 0.796 18 E CB 0.799 30.509 29.700 0.017 0.000 1.104 18 E HN 0.574 nan 8.360 nan 0.000 0.395 19 L N 3.115 124.369 121.223 0.051 0.000 2.298 19 L HA 0.411 4.752 4.340 0.002 0.000 0.209 19 L C 1.056 177.953 176.870 0.045 0.000 1.084 19 L CA 0.463 55.331 54.840 0.048 0.000 0.816 19 L CB 0.282 42.374 42.059 0.055 0.000 0.967 19 L HN 0.648 nan 8.230 nan 0.000 0.460 20 G N -1.397 107.432 108.800 0.049 0.000 2.547 20 G HA2 0.489 4.450 3.960 0.002 0.000 0.291 20 G HA3 0.489 4.450 3.960 0.002 0.000 0.291 20 G C -1.632 173.295 174.900 0.045 0.000 1.471 20 G CA -0.304 44.822 45.100 0.043 0.000 0.798 20 G HN -0.193 nan 8.290 nan 0.000 0.504 21 S N -1.431 114.289 115.700 0.032 0.000 2.548 21 S HA 0.906 5.378 4.470 0.002 0.000 0.286 21 S C 0.185 174.793 174.600 0.013 0.000 1.098 21 S CA -0.050 58.167 58.200 0.027 0.000 0.930 21 S CB 1.938 65.146 63.200 0.014 0.000 1.070 21 S HN 1.402 nan 8.310 nan 0.000 0.480 22 G N 0.076 108.882 108.800 0.009 0.000 2.818 22 G HA2 0.445 4.406 3.960 0.002 0.000 0.286 22 G HA3 0.445 4.406 3.960 0.002 0.000 0.286 22 G C 0.221 175.072 174.900 -0.081 0.000 1.364 22 G CA -0.471 44.613 45.100 -0.026 0.000 0.938 22 G HN 0.631 nan 8.290 nan 0.000 0.490 23 Q N -1.234 118.441 119.800 -0.208 0.000 2.096 23 Q HA -0.064 4.277 4.340 0.002 0.000 0.204 23 Q C 0.462 176.191 176.000 -0.450 0.000 0.982 23 Q CA 1.734 57.262 55.803 -0.458 0.000 0.850 23 Q CB -0.128 28.132 28.738 -0.795 0.000 0.901 23 Q HN 0.388 nan 8.270 nan 0.000 0.422 24 F N -0.937 119.030 119.950 0.027 0.000 2.814 24 F HA 0.561 5.089 4.527 0.002 0.000 0.326 24 F C -0.153 175.677 175.800 0.049 0.000 1.159 24 F CA -0.227 57.794 58.000 0.034 0.000 1.234 24 F CB 1.054 40.072 39.000 0.030 0.000 1.016 24 F HN 0.021 nan 8.300 nan 0.000 0.510 25 A N -0.117 122.812 122.820 0.183 0.000 2.605 25 A HA 0.771 5.092 4.320 0.002 0.000 0.294 25 A C -1.952 175.708 177.584 0.127 0.000 1.062 25 A CA -0.787 51.346 52.037 0.160 0.000 0.682 25 A CB 1.691 20.775 19.000 0.141 0.000 1.278 25 A HN 0.019 nan 8.150 nan 0.000 0.410 26 V N 1.767 121.781 119.914 0.166 0.000 2.686 26 V HA 0.731 4.853 4.120 0.002 0.000 0.306 26 V C -1.091 175.138 176.094 0.226 0.000 1.065 26 V CA -0.297 62.089 62.300 0.143 0.000 0.894 26 V CB 1.922 33.795 31.823 0.084 0.000 1.004 26 V HN 1.779 nan 8.190 nan 0.000 0.424 27 V N 3.994 124.005 119.914 0.161 0.000 2.357 27 V HA 0.691 4.813 4.120 0.002 0.000 0.284 27 V C -0.336 175.851 176.094 0.154 0.000 1.018 27 V CA -0.668 61.733 62.300 0.170 0.000 0.841 27 V CB 0.968 32.854 31.823 0.104 0.000 0.991 27 V HN 0.893 nan 8.190 nan 0.000 0.437 28 K N 3.366 123.897 120.400 0.217 0.000 2.203 28 K HA 0.520 4.842 4.320 0.002 0.000 0.251 28 K C -0.430 176.255 176.600 0.142 0.000 0.944 28 K CA -0.835 55.548 56.287 0.160 0.000 0.829 28 K CB 2.526 35.128 32.500 0.170 0.000 1.125 28 K HN 0.770 nan 8.250 nan 0.000 0.430 29 K N 1.715 122.176 120.400 0.101 0.000 2.237 29 K HA 0.246 4.567 4.320 0.002 0.000 0.270 29 K C -0.567 176.102 176.600 0.114 0.000 1.015 29 K CA -0.386 55.956 56.287 0.092 0.000 0.949 29 K CB 0.480 33.020 32.500 0.066 0.000 0.976 29 K HN 0.830 nan 8.250 nan 0.000 0.472 30 C N 1.429 120.810 119.300 0.135 0.000 3.291 30 C HA 0.708 5.170 4.460 0.002 0.000 0.316 30 C C -1.238 173.892 174.990 0.233 0.000 1.391 30 C CA -1.218 57.910 59.018 0.184 0.000 1.394 30 C CB 1.527 29.380 27.740 0.188 0.000 1.744 30 C HN 1.047 nan 8.230 nan 0.000 0.461 31 R N 1.053 121.713 120.500 0.266 0.000 2.476 31 R HA 0.467 4.808 4.340 0.002 0.000 0.305 31 R C -0.704 175.743 176.300 0.245 0.000 0.965 31 R CA -0.030 56.203 56.100 0.221 0.000 0.867 31 R CB 1.442 31.809 30.300 0.112 0.000 1.176 31 R HN 0.980 nan 8.270 nan 0.000 0.447 32 E N 3.625 123.955 120.200 0.217 0.000 2.324 32 E HA 0.020 4.371 4.350 0.002 0.000 0.271 32 E C 0.186 176.740 176.600 -0.077 0.000 1.028 32 E CA -0.002 56.323 56.400 -0.125 0.000 0.890 32 E CB 0.992 30.688 29.700 -0.007 0.000 1.004 32 E HN 0.537 nan 8.360 nan 0.000 0.431 33 K N 1.845 122.162 120.400 -0.137 0.000 2.057 33 K HA -0.153 4.168 4.320 0.002 0.000 0.207 33 K C 2.105 178.686 176.600 -0.032 0.000 1.049 33 K CA 1.706 57.957 56.287 -0.059 0.000 0.931 33 K CB -0.055 32.402 32.500 -0.071 0.000 0.714 33 K HN 0.556 nan 8.250 nan 0.000 0.440 34 S N 0.390 116.075 115.700 -0.025 0.000 2.402 34 S HA -0.126 4.345 4.470 0.002 0.000 0.229 34 S C 2.078 176.692 174.600 0.023 0.000 1.021 34 S CA 1.644 59.851 58.200 0.012 0.000 0.974 34 S CB -0.488 62.739 63.200 0.045 0.000 0.800 34 S HN 0.435 nan 8.310 nan 0.000 0.484 35 T N -3.758 110.815 114.554 0.032 0.000 2.990 35 T HA 0.518 4.870 4.350 0.002 0.000 0.250 35 T C 1.612 176.328 174.700 0.026 0.000 1.041 35 T CA 0.669 62.794 62.100 0.042 0.000 1.010 35 T CB -0.100 68.814 68.868 0.076 0.000 1.003 35 T HN 1.215 nan 8.240 nan 0.000 0.499 36 G N 1.633 110.447 108.800 0.024 0.000 2.148 36 G HA2 -0.209 3.752 3.960 0.002 0.000 0.254 36 G HA3 -0.209 3.752 3.960 0.002 0.000 0.254 36 G C -0.088 174.817 174.900 0.009 0.000 0.981 36 G CA 0.333 45.443 45.100 0.016 0.000 0.670 36 G HN 0.648 nan 8.290 nan 0.000 0.528 37 L N 0.482 121.715 121.223 0.018 0.000 2.375 37 L HA 0.421 4.762 4.340 0.002 0.000 0.271 37 L C 0.824 177.645 176.870 -0.082 0.000 1.107 37 L CA -0.823 53.975 54.840 -0.071 0.000 0.806 37 L CB 0.960 42.944 42.059 -0.125 0.000 1.146 37 L HN 0.135 nan 8.230 nan 0.000 0.447 38 Q N 2.370 122.048 119.800 -0.204 0.000 2.261 38 Q HA 0.403 4.745 4.340 0.002 0.000 0.252 38 Q C -1.303 174.484 176.000 -0.355 0.000 0.915 38 Q CA -0.047 55.672 55.803 -0.139 0.000 0.915 38 Q CB 1.819 30.498 28.738 -0.099 0.000 1.204 38 Q HN 0.439 nan 8.270 nan 0.000 0.421 39 Y N -0.728 119.599 120.300 0.045 0.000 2.805 39 Y HA 0.624 5.175 4.550 0.002 0.000 0.323 39 Y C -0.600 175.306 175.900 0.010 0.000 1.279 39 Y CA -1.195 56.914 58.100 0.015 0.000 1.103 39 Y CB 1.773 40.247 38.460 0.024 0.000 1.324 39 Y HN 0.631 nan 8.280 nan 0.000 0.498 40 A N 0.561 123.504 122.820 0.204 0.000 2.331 40 A HA 0.819 5.140 4.320 0.002 0.000 0.320 40 A C -1.291 176.304 177.584 0.017 0.000 1.138 40 A CA -0.484 51.612 52.037 0.098 0.000 0.790 40 A CB 0.437 19.488 19.000 0.086 0.000 1.206 40 A HN 0.762 nan 8.150 nan 0.000 0.470 41 A N 2.650 125.470 122.820 -0.000 0.000 2.256 41 A HA 0.591 4.912 4.320 0.002 0.000 0.317 41 A C -0.046 177.457 177.584 -0.135 0.000 1.318 41 A CA -0.507 51.430 52.037 -0.167 0.000 0.894 41 A CB 0.241 19.188 19.000 -0.089 0.000 1.165 41 A HN 0.734 nan 8.150 nan 0.000 0.525 42 K N 3.284 123.533 120.400 -0.251 0.000 2.281 42 K HA 0.458 4.780 4.320 0.002 0.000 0.272 42 K C -1.616 174.837 176.600 -0.246 0.000 1.048 42 K CA -0.320 55.902 56.287 -0.108 0.000 0.898 42 K CB 0.285 32.756 32.500 -0.050 0.000 1.128 42 K HN 0.519 nan 8.250 nan 0.000 0.460 43 F N 6.086 126.035 119.950 -0.002 0.000 2.368 43 F HA 0.320 4.849 4.527 0.002 0.000 0.362 43 F C 0.284 176.100 175.800 0.028 0.000 1.137 43 F CA -0.566 57.436 58.000 0.004 0.000 1.161 43 F CB 0.372 39.375 39.000 0.005 0.000 1.265 43 F HN 0.256 nan 8.300 nan 0.000 0.530 44 I N 3.571 124.206 120.570 0.108 0.000 2.342 44 I HA 0.209 4.381 4.170 0.002 0.000 0.291 44 I C 0.133 176.317 176.117 0.112 0.000 1.010 44 I CA -0.941 60.424 61.300 0.107 0.000 1.308 44 I CB 1.010 39.042 38.000 0.053 0.000 1.400 44 I HN 0.275 nan 8.210 nan 0.000 0.488 45 K N 6.587 127.061 120.400 0.123 0.000 2.312 45 K HA 0.227 4.548 4.320 0.002 0.000 0.287 45 K C -0.358 176.247 176.600 0.008 0.000 1.062 45 K CA -0.205 56.131 56.287 0.081 0.000 0.934 45 K CB 0.510 33.071 32.500 0.100 0.000 1.027 45 K HN 0.339 nan 8.250 nan 0.000 0.478 46 K N 2.517 122.924 120.400 0.011 0.000 2.202 46 K HA 0.098 4.419 4.320 0.002 0.000 0.264 46 K C 0.999 177.560 176.600 -0.065 0.000 1.010 46 K CA -0.262 56.016 56.287 -0.014 0.000 0.940 46 K CB 0.923 33.434 32.500 0.018 0.000 0.983 46 K HN 0.500 nan 8.250 nan 0.000 0.475 47 R N 2.016 122.462 120.500 -0.091 0.000 2.062 47 R HA -0.115 4.227 4.340 0.002 0.000 0.226 47 R C 0.628 176.889 176.300 -0.063 0.000 1.125 47 R CA 1.592 57.620 56.100 -0.120 0.000 0.966 47 R CB -0.029 30.198 30.300 -0.121 0.000 0.861 47 R HN 0.846 nan 8.270 nan 0.000 0.433 48 R N -0.034 120.444 120.500 -0.037 0.000 3.722 48 R HA -0.187 4.155 4.340 0.002 0.000 0.284 48 R C -1.202 175.087 176.300 -0.019 0.000 1.165 48 R CA 1.486 57.575 56.100 -0.018 0.000 0.779 48 R CB -2.861 27.436 30.300 -0.006 0.000 1.179 48 R HN 0.314 nan 8.270 nan 0.000 0.491 49 T N -1.577 112.960 114.554 -0.027 0.000 4.412 49 T HA 0.217 4.569 4.350 0.002 0.000 0.341 49 T C 0.541 175.225 174.700 -0.027 0.000 0.789 49 T CA -0.310 61.776 62.100 -0.022 0.000 0.944 49 T CB 0.942 69.798 68.868 -0.019 0.000 1.145 49 T HN 0.317 nan 8.240 nan 0.000 0.464 50 K N 1.476 121.864 120.400 -0.020 0.000 2.049 50 K HA -0.210 4.111 4.320 0.002 0.000 0.219 50 K C 2.442 179.031 176.600 -0.019 0.000 1.056 50 K CA 2.470 58.746 56.287 -0.018 0.000 0.946 50 K CB -0.383 32.110 32.500 -0.011 0.000 0.723 50 K HN 0.815 nan 8.250 nan 0.000 0.453 51 S N 0.776 116.467 115.700 -0.014 0.000 2.387 51 S HA -0.148 4.324 4.470 0.002 0.000 0.230 51 S C 1.283 175.875 174.600 -0.013 0.000 1.035 51 S CA 0.998 59.192 58.200 -0.010 0.000 1.014 51 S CB -0.419 62.777 63.200 -0.007 0.000 0.836 51 S HN 0.249 nan 8.310 nan 0.000 0.466 52 S N 1.230 116.917 115.700 -0.022 0.000 2.537 52 S HA 0.191 4.662 4.470 0.002 0.000 0.286 52 S C 0.804 175.378 174.600 -0.043 0.000 1.299 52 S CA -0.542 57.641 58.200 -0.029 0.000 1.067 52 S CB 0.296 63.471 63.200 -0.042 0.000 0.864 52 S HN 0.505 nan 8.310 nan 0.000 0.494 53 R N 2.589 123.077 120.500 -0.019 0.000 2.359 53 R HA 0.192 4.533 4.340 0.002 0.000 0.231 53 R C 0.280 176.570 176.300 -0.016 0.000 0.913 53 R CA 0.026 56.126 56.100 -0.001 0.000 1.075 53 R CB 0.320 30.650 30.300 0.049 0.000 1.087 53 R HN 0.519 nan 8.270 nan 0.000 0.515 54 R N -0.229 120.205 120.500 -0.111 0.000 2.674 54 R HA 0.489 4.831 4.340 0.002 0.000 0.266 54 R C 0.198 176.069 176.300 -0.714 0.000 1.016 54 R CA 0.149 56.097 56.100 -0.253 0.000 1.062 54 R CB 1.203 31.503 30.300 0.001 0.000 1.142 54 R HN 0.136 nan 8.270 nan 0.000 0.517 55 G N -0.204 107.802 108.800 -1.323 0.000 2.880 55 G HA2 -0.210 3.751 3.960 0.002 0.000 0.617 55 G HA3 -0.210 3.751 3.960 0.002 0.000 0.617 55 G C -0.794 173.605 174.900 -0.835 0.000 1.493 55 G CA -0.664 43.912 45.100 -0.872 0.000 0.916 55 G HN 0.405 nan 8.290 nan 0.000 0.553 56 V N 0.929 120.621 119.914 -0.369 0.000 2.612 56 V HA 0.684 4.805 4.120 0.002 0.000 0.301 56 V C 1.167 177.203 176.094 -0.097 0.000 1.046 56 V CA 0.067 62.264 62.300 -0.171 0.000 0.946 56 V CB 1.545 33.357 31.823 -0.018 0.000 1.003 56 V HN 1.678 nan 8.190 nan 0.000 0.459 57 S N 4.211 119.878 115.700 -0.054 0.000 2.585 57 S HA 0.224 4.695 4.470 0.002 0.000 0.273 57 S C 1.086 175.689 174.600 0.004 0.000 1.339 57 S CA -0.349 57.837 58.200 -0.024 0.000 1.028 57 S CB 0.950 64.147 63.200 -0.005 0.000 0.906 57 S HN 0.634 nan 8.310 nan 0.000 0.528 58 R N 1.146 121.652 120.500 0.009 0.000 2.091 58 R HA -0.118 4.223 4.340 0.002 0.000 0.238 58 R C 2.209 178.529 176.300 0.034 0.000 1.136 58 R CA 2.050 58.168 56.100 0.029 0.000 0.959 58 R CB -1.115 29.194 30.300 0.014 0.000 0.856 58 R HN 0.997 nan 8.270 nan 0.000 0.437 59 E N 0.176 120.390 120.200 0.022 0.000 2.097 59 E HA -0.210 4.141 4.350 0.002 0.000 0.196 59 E C 1.177 177.792 176.600 0.025 0.000 1.000 59 E CA 1.781 58.194 56.400 0.023 0.000 0.804 59 E CB 0.026 29.742 29.700 0.028 0.000 0.740 59 E HN 0.248 nan 8.360 nan 0.000 0.454 60 D N 0.055 120.475 120.400 0.032 0.000 2.117 60 D HA -0.115 4.526 4.640 0.002 0.000 0.198 60 D C 2.001 178.319 176.300 0.030 0.000 0.982 60 D CA 0.853 54.873 54.000 0.032 0.000 0.828 60 D CB -0.118 40.713 40.800 0.051 0.000 0.967 60 D HN 0.302 nan 8.370 nan 0.000 0.464 61 I N 0.503 121.101 120.570 0.046 0.000 2.163 61 I HA -0.220 3.952 4.170 0.002 0.000 0.240 61 I C 2.332 178.496 176.117 0.079 0.000 1.081 61 I CA 0.906 62.241 61.300 0.058 0.000 1.353 61 I CB -0.201 37.848 38.000 0.082 0.000 1.054 61 I HN -0.106 nan 8.210 nan 0.000 0.407 62 E N 1.000 121.263 120.200 0.106 0.000 2.114 62 E HA -0.296 4.055 4.350 0.002 0.000 0.199 62 E C 2.221 178.855 176.600 0.057 0.000 1.008 62 E CA 1.615 58.087 56.400 0.119 0.000 0.810 62 E CB -0.143 29.591 29.700 0.058 0.000 0.739 62 E HN 0.231 nan 8.360 nan 0.000 0.456 63 R N 0.256 120.762 120.500 0.009 0.000 2.075 63 R HA -0.142 4.200 4.340 0.002 0.000 0.232 63 R C 2.319 178.600 176.300 -0.032 0.000 1.126 63 R CA 1.741 57.817 56.100 -0.040 0.000 0.963 63 R CB -0.198 30.034 30.300 -0.113 0.000 0.858 63 R HN 0.215 nan 8.270 nan 0.000 0.435 64 E N -0.222 119.973 120.200 -0.008 0.000 2.077 64 E HA -0.159 4.192 4.350 0.002 0.000 0.193 64 E C 1.852 178.447 176.600 -0.009 0.000 0.989 64 E CA 1.541 57.952 56.400 0.017 0.000 0.800 64 E CB 0.138 29.863 29.700 0.041 0.000 0.746 64 E HN 0.235 nan 8.360 nan 0.000 0.452 65 V N 0.613 120.522 119.914 -0.010 0.000 2.295 65 V HA -0.266 3.855 4.120 0.002 0.000 0.246 65 V C 2.513 178.596 176.094 -0.018 0.000 1.049 65 V CA 1.884 64.165 62.300 -0.032 0.000 1.024 65 V CB -0.694 31.129 31.823 -0.000 0.000 0.648 65 V HN 0.324 nan 8.190 nan 0.000 0.447 66 S N -0.139 115.565 115.700 0.007 0.000 2.359 66 S HA -0.223 4.249 4.470 0.002 0.000 0.223 66 S C 1.943 176.519 174.600 -0.039 0.000 1.039 66 S CA 2.210 60.406 58.200 -0.007 0.000 1.042 66 S CB -0.412 62.783 63.200 -0.008 0.000 0.915 66 S HN 0.498 nan 8.310 nan 0.000 0.439 67 I N 1.092 121.631 120.570 -0.052 0.000 2.179 67 I HA -0.164 4.007 4.170 0.002 0.000 0.242 67 I C 2.398 178.420 176.117 -0.158 0.000 1.088 67 I CA 1.114 62.368 61.300 -0.078 0.000 1.357 67 I CB -0.408 37.571 38.000 -0.035 0.000 1.051 67 I HN 0.320 nan 8.210 nan 0.000 0.409 68 L N 0.557 121.663 121.223 -0.196 0.000 2.043 68 L HA -0.273 4.069 4.340 0.002 0.000 0.212 68 L C 2.595 179.374 176.870 -0.153 0.000 1.075 68 L CA 1.516 56.199 54.840 -0.262 0.000 0.752 68 L CB -0.517 41.429 42.059 -0.188 0.000 0.891 68 L HN 0.186 nan 8.230 nan 0.000 0.432 69 K N 0.286 120.630 120.400 -0.094 0.000 2.152 69 K HA -0.244 4.077 4.320 0.002 0.000 0.206 69 K C 1.977 178.555 176.600 -0.038 0.000 1.048 69 K CA 1.429 57.681 56.287 -0.057 0.000 0.933 69 K CB -0.015 32.464 32.500 -0.035 0.000 0.721 69 K HN 0.268 nan 8.250 nan 0.000 0.447 70 E N -0.256 119.919 120.200 -0.041 0.000 2.371 70 E HA -0.003 4.348 4.350 0.002 0.000 0.194 70 E C -0.290 176.336 176.600 0.044 0.000 1.012 70 E CA 0.012 56.406 56.400 -0.010 0.000 0.860 70 E CB 0.215 29.898 29.700 -0.028 0.000 0.811 70 E HN 0.264 nan 8.360 nan 0.000 0.502 71 I N 1.599 122.180 120.570 0.019 0.000 2.474 71 I HA 0.105 4.276 4.170 0.002 0.000 0.287 71 I C -0.166 176.007 176.117 0.093 0.000 1.048 71 I CA -0.056 61.323 61.300 0.131 0.000 1.383 71 I CB 1.262 39.236 38.000 -0.043 0.000 1.412 71 I HN -0.006 nan 8.210 nan 0.000 0.531 72 Q N 6.127 125.984 119.800 0.096 0.000 3.737 72 Q HA 0.291 4.632 4.340 0.002 0.000 0.182 72 Q C -1.548 174.287 176.000 -0.276 0.000 0.855 72 Q CA -0.275 55.501 55.803 -0.046 0.000 0.781 72 Q CB 0.341 29.088 28.738 0.014 0.000 1.464 72 Q HN 0.672 nan 8.270 nan 0.000 0.462 73 H N 2.284 121.115 119.070 -0.397 0.000 2.996 73 H HA 0.360 4.917 4.556 0.002 0.000 0.368 73 H C -2.382 172.826 175.328 -0.201 0.000 1.185 73 H CA -1.845 53.916 56.048 -0.479 0.000 1.160 73 H CB 2.319 31.541 29.762 -0.901 0.000 1.820 73 H HN 0.259 nan 8.280 nan 0.000 0.547 74 P HA -0.095 nan 4.420 nan 0.000 0.217 74 P C 0.505 177.872 177.300 0.111 0.000 1.148 74 P CA 1.157 64.187 63.100 -0.118 0.000 0.828 74 P CB 0.400 31.963 31.700 -0.229 0.000 0.783 75 N N -0.938 117.997 118.700 0.393 0.000 2.251 75 N HA 0.104 4.846 4.740 0.002 0.000 0.217 75 N C -0.424 175.200 175.510 0.190 0.000 1.124 75 N CA 0.246 53.441 53.050 0.241 0.000 0.843 75 N CB 0.877 39.495 38.487 0.219 0.000 1.024 75 N HN 0.057 nan 8.380 nan 0.000 0.501 76 V N 1.206 121.239 119.914 0.198 0.000 2.789 76 V HA 0.335 4.457 4.120 0.002 0.000 0.311 76 V C 0.114 176.306 176.094 0.163 0.000 1.073 76 V CA -1.140 61.289 62.300 0.214 0.000 0.921 76 V CB 2.672 34.636 31.823 0.234 0.000 1.009 76 V HN -0.055 nan 8.190 nan 0.000 0.426 77 I N 3.880 124.577 120.570 0.212 0.000 2.710 77 I HA 0.295 4.466 4.170 0.002 0.000 0.286 77 I C 0.790 176.956 176.117 0.083 0.000 1.181 77 I CA 1.026 62.419 61.300 0.155 0.000 1.430 77 I CB 1.244 39.368 38.000 0.207 0.000 1.367 77 I HN 0.937 nan 8.210 nan 0.000 0.577 78 T N 6.056 120.654 114.554 0.072 0.000 2.824 78 T HA 0.493 4.844 4.350 0.002 0.000 0.280 78 T C -0.426 174.310 174.700 0.059 0.000 0.995 78 T CA -0.910 61.218 62.100 0.046 0.000 1.009 78 T CB 1.202 70.109 68.868 0.065 0.000 0.955 78 T HN 0.531 nan 8.240 nan 0.000 0.452 79 L N 2.974 124.203 121.223 0.010 0.000 2.319 79 L HA 0.365 4.706 4.340 0.002 0.000 0.280 79 L C 0.936 177.822 176.870 0.026 0.000 1.099 79 L CA 0.146 54.983 54.840 -0.005 0.000 0.828 79 L CB 0.467 42.485 42.059 -0.068 0.000 1.150 79 L HN 0.940 nan 8.230 nan 0.000 0.442 80 H N 3.481 122.484 119.070 -0.111 0.000 2.337 80 H HA 0.374 4.931 4.556 0.002 0.000 0.311 80 H C -0.162 175.069 175.328 -0.162 0.000 1.054 80 H CA 1.217 57.161 56.048 -0.173 0.000 1.385 80 H CB 0.593 30.084 29.762 -0.452 0.000 1.437 80 H HN 0.751 nan 8.280 nan 0.000 0.553 81 E N -0.872 119.179 120.200 -0.247 0.000 2.449 81 E HA 0.487 4.838 4.350 0.002 0.000 0.278 81 E C -1.568 174.902 176.600 -0.216 0.000 0.992 81 E CA -1.003 55.233 56.400 -0.273 0.000 0.807 81 E CB 3.362 32.949 29.700 -0.189 0.000 1.350 81 E HN -0.073 nan 8.360 nan 0.000 0.462 82 V N 1.900 121.622 119.914 -0.321 0.000 2.524 82 V HA 0.396 4.517 4.120 0.002 0.000 0.297 82 V C -1.480 174.372 176.094 -0.404 0.000 1.035 82 V CA -0.792 61.270 62.300 -0.396 0.000 0.867 82 V CB 0.568 31.969 31.823 -0.704 0.000 1.004 82 V HN 0.545 nan 8.190 nan 0.000 0.426 83 Y N 2.325 122.452 120.300 -0.287 0.000 2.621 83 Y HA 0.810 5.361 4.550 0.002 0.000 0.334 83 Y C 0.354 176.201 175.900 -0.089 0.000 1.074 83 Y CA -1.165 56.858 58.100 -0.128 0.000 1.149 83 Y CB 1.936 40.336 38.460 -0.100 0.000 1.302 83 Y HN 0.791 nan 8.280 nan 0.000 0.501 84 E N 0.029 120.348 120.200 0.198 0.000 2.375 84 E HA 0.454 4.806 4.350 0.002 0.000 0.280 84 E C -1.809 174.887 176.600 0.160 0.000 0.972 84 E CA -1.026 55.476 56.400 0.169 0.000 0.782 84 E CB 2.145 31.990 29.700 0.242 0.000 1.229 84 E HN 0.767 nan 8.360 nan 0.000 0.439 85 N N 0.970 119.751 118.700 0.134 0.000 3.512 85 N HA 0.233 4.975 4.740 0.002 0.000 0.360 85 N C 0.494 176.059 175.510 0.091 0.000 1.593 85 N CA -0.856 52.262 53.050 0.114 0.000 0.672 85 N CB 0.850 39.408 38.487 0.118 0.000 2.105 85 N HN 0.542 nan 8.380 nan 0.000 0.645 86 K N -0.656 119.789 120.400 0.075 0.000 2.217 86 K HA -0.023 4.299 4.320 0.002 0.000 0.202 86 K C 1.287 177.920 176.600 0.054 0.000 1.051 86 K CA 2.022 58.343 56.287 0.057 0.000 0.952 86 K CB -0.250 32.278 32.500 0.047 0.000 0.736 86 K HN 0.659 nan 8.250 nan 0.000 0.453 87 T N -2.863 111.730 114.554 0.065 0.000 2.964 87 T HA 0.149 4.500 4.350 0.002 0.000 0.249 87 T C -0.182 174.565 174.700 0.077 0.000 1.000 87 T CA -0.342 61.794 62.100 0.061 0.000 0.992 87 T CB 0.164 69.066 68.868 0.057 0.000 1.087 87 T HN 0.059 nan 8.240 nan 0.000 0.489 88 D N 0.311 120.774 120.400 0.104 0.000 2.477 88 D HA 0.664 5.306 4.640 0.002 0.000 0.234 88 D C -1.412 174.945 176.300 0.096 0.000 1.048 88 D CA -0.548 53.524 54.000 0.120 0.000 0.959 88 D CB 2.461 43.384 40.800 0.206 0.000 1.408 88 D HN 0.005 nan 8.370 nan 0.000 0.496 89 V N 1.638 121.584 119.914 0.053 0.000 2.407 89 V HA 0.403 4.525 4.120 0.002 0.000 0.291 89 V C -0.723 175.298 176.094 -0.122 0.000 1.018 89 V CA -0.668 61.622 62.300 -0.017 0.000 0.842 89 V CB 1.009 32.820 31.823 -0.020 0.000 0.996 89 V HN 0.373 nan 8.190 nan 0.000 0.426 90 I N 6.178 126.635 120.570 -0.189 0.000 2.312 90 I HA 0.381 4.553 4.170 0.002 0.000 0.290 90 I C -0.121 175.789 176.117 -0.345 0.000 1.008 90 I CA -0.005 61.052 61.300 -0.404 0.000 1.226 90 I CB 1.184 38.848 38.000 -0.560 0.000 1.371 90 I HN 0.355 nan 8.210 nan 0.000 0.468 91 L N 6.572 127.583 121.223 -0.354 0.000 2.262 91 L HA 0.439 4.780 4.340 0.002 0.000 0.288 91 L C -0.399 176.316 176.870 -0.259 0.000 1.035 91 L CA -0.628 54.051 54.840 -0.269 0.000 0.820 91 L CB 0.699 42.641 42.059 -0.195 0.000 1.204 91 L HN 0.396 nan 8.230 nan 0.000 0.424 92 I N 5.525 125.952 120.570 -0.238 0.000 2.294 92 I HA 0.228 4.399 4.170 0.002 0.000 0.295 92 I C 0.252 176.312 176.117 -0.096 0.000 1.098 92 I CA 0.105 61.258 61.300 -0.245 0.000 1.277 92 I CB 0.258 38.060 38.000 -0.330 0.000 1.434 92 I HN 0.482 nan 8.210 nan 0.000 0.498 93 L N 4.697 125.911 121.223 -0.015 0.000 2.358 93 L HA 0.413 4.754 4.340 0.002 0.000 0.268 93 L C 0.872 177.878 176.870 0.226 0.000 1.032 93 L CA -0.777 54.112 54.840 0.082 0.000 0.805 93 L CB 1.002 43.099 42.059 0.062 0.000 1.253 93 L HN 0.509 nan 8.230 nan 0.000 0.452 94 E N 1.076 121.412 120.200 0.227 0.000 2.415 94 E HA 0.093 4.444 4.350 0.002 0.000 0.262 94 E C -1.111 175.563 176.600 0.123 0.000 1.038 94 E CA -0.586 55.948 56.400 0.223 0.000 0.921 94 E CB 0.972 30.755 29.700 0.139 0.000 0.950 94 E HN 0.346 nan 8.360 nan 0.000 0.438 95 L N 5.719 126.964 121.223 0.037 0.000 2.264 95 L HA 0.212 4.553 4.340 0.002 0.000 0.289 95 L C -0.703 176.164 176.870 -0.005 0.000 1.044 95 L CA -0.583 54.263 54.840 0.010 0.000 0.807 95 L CB 1.386 43.422 42.059 -0.039 0.000 1.192 95 L HN 0.417 nan 8.230 nan 0.000 0.425 96 V N 3.840 123.763 119.914 0.014 0.000 2.184 96 V HA 0.514 4.635 4.120 0.002 0.000 0.262 96 V C 1.283 177.373 176.094 -0.006 0.000 1.209 96 V CA 0.094 62.395 62.300 0.003 0.000 1.070 96 V CB -0.223 31.611 31.823 0.019 0.000 1.244 96 V HN 0.911 nan 8.190 nan 0.000 0.477 97 A N 3.426 126.235 122.820 -0.019 0.000 2.131 97 A HA 0.013 4.335 4.320 0.002 0.000 0.220 97 A C 2.151 179.722 177.584 -0.021 0.000 1.158 97 A CA 1.777 53.804 52.037 -0.017 0.000 0.665 97 A CB -0.596 18.388 19.000 -0.025 0.000 0.795 97 A HN 1.071 nan 8.150 nan 0.000 0.460 98 G N -1.384 107.390 108.800 -0.043 0.000 2.598 98 G HA2 0.363 4.325 3.960 0.002 0.000 0.215 98 G HA3 0.363 4.325 3.960 0.002 0.000 0.215 98 G C 1.163 176.040 174.900 -0.037 0.000 1.131 98 G CA 0.680 45.737 45.100 -0.073 0.000 0.785 98 G HN 1.609 nan 8.290 nan 0.000 0.539 99 G N -0.010 108.785 108.800 -0.009 0.000 2.598 99 G HA2 -0.242 3.720 3.960 0.002 0.000 0.244 99 G HA3 -0.242 3.720 3.960 0.002 0.000 0.244 99 G C -0.267 174.644 174.900 0.019 0.000 1.302 99 G CA -0.134 44.977 45.100 0.018 0.000 0.903 99 G HN 0.504 nan 8.290 nan 0.000 0.575 100 E N 0.140 120.368 120.200 0.047 0.000 2.316 100 E HA 0.335 4.687 4.350 0.002 0.000 0.275 100 E C 1.496 178.151 176.600 0.092 0.000 1.029 100 E CA -0.186 56.253 56.400 0.064 0.000 0.871 100 E CB 1.443 31.190 29.700 0.078 0.000 1.022 100 E HN 0.598 nan 8.360 nan 0.000 0.418 101 L N 3.781 125.052 121.223 0.079 0.000 2.079 101 L HA -0.195 4.147 4.340 0.002 0.000 0.210 101 L C 1.426 178.353 176.870 0.096 0.000 1.081 101 L CA 1.850 56.705 54.840 0.025 0.000 0.752 101 L CB -0.230 41.808 42.059 -0.036 0.000 0.896 101 L HN 0.566 nan 8.230 nan 0.000 0.433 102 F N 0.003 119.930 119.950 -0.039 0.000 2.502 102 F HA -0.090 4.439 4.527 0.002 0.000 0.298 102 F C 2.088 177.892 175.800 0.007 0.000 1.111 102 F CA 0.982 58.970 58.000 -0.020 0.000 1.445 102 F CB -0.515 38.478 39.000 -0.013 0.000 1.081 102 F HN 0.227 nan 8.300 nan 0.000 0.558 103 D N -0.975 119.532 120.400 0.179 0.000 2.183 103 D HA -0.137 4.504 4.640 0.002 0.000 0.205 103 D C 2.083 178.443 176.300 0.101 0.000 0.962 103 D CA 0.739 54.812 54.000 0.120 0.000 0.849 103 D CB -0.582 40.286 40.800 0.113 0.000 0.978 103 D HN 0.282 nan 8.370 nan 0.000 0.488 104 F N 0.913 120.835 119.950 -0.046 0.000 2.186 104 F HA -0.137 4.392 4.527 0.002 0.000 0.299 104 F C 1.785 177.527 175.800 -0.097 0.000 1.090 104 F CA 0.799 58.758 58.000 -0.068 0.000 1.307 104 F CB 0.080 39.024 39.000 -0.094 0.000 1.019 104 F HN -0.160 nan 8.300 nan 0.000 0.489 105 L N 0.777 121.878 121.223 -0.203 0.000 2.141 105 L HA -0.033 4.308 4.340 0.002 0.000 0.209 105 L C 2.654 179.366 176.870 -0.262 0.000 1.094 105 L CA 1.676 56.313 54.840 -0.338 0.000 0.763 105 L CB -1.584 40.252 42.059 -0.373 0.000 0.908 105 L HN 0.253 nan 8.230 nan 0.000 0.437 106 A N -1.194 121.531 122.820 -0.159 0.000 2.121 106 A HA -0.137 4.184 4.320 0.002 0.000 0.218 106 A C 1.984 179.502 177.584 -0.110 0.000 1.154 106 A CA 1.080 53.059 52.037 -0.096 0.000 0.679 106 A CB -0.405 18.583 19.000 -0.020 0.000 0.795 106 A HN 0.509 nan 8.150 nan 0.000 0.458 107 E N -0.480 119.620 120.200 -0.166 0.000 2.479 107 E HA 0.075 4.427 4.350 0.002 0.000 0.193 107 E C -0.171 176.304 176.600 -0.208 0.000 1.049 107 E CA 0.163 56.469 56.400 -0.157 0.000 0.870 107 E CB 0.238 29.858 29.700 -0.133 0.000 0.944 107 E HN 0.523 nan 8.360 nan 0.000 0.492 108 K N 0.643 120.892 120.400 -0.253 0.000 2.395 108 K HA 0.320 4.642 4.320 0.002 0.000 0.245 108 K C -0.481 176.030 176.600 -0.147 0.000 1.017 108 K CA -0.771 55.381 56.287 -0.224 0.000 0.852 108 K CB 1.824 34.127 32.500 -0.328 0.000 1.311 108 K HN -0.079 nan 8.250 nan 0.000 0.452 109 E N 0.852 120.987 120.200 -0.109 0.000 2.398 109 E HA 0.059 4.410 4.350 0.002 0.000 0.263 109 E C -0.577 175.977 176.600 -0.077 0.000 1.046 109 E CA -0.113 56.241 56.400 -0.077 0.000 0.908 109 E CB 0.592 30.258 29.700 -0.057 0.000 0.963 109 E HN 0.302 nan 8.360 nan 0.000 0.431 110 S N 1.897 117.559 115.700 -0.064 0.000 2.702 110 S HA -0.082 4.389 4.470 0.002 0.000 0.314 110 S C 0.365 174.938 174.600 -0.044 0.000 1.244 110 S CA -0.014 58.151 58.200 -0.058 0.000 1.058 110 S CB -0.071 63.099 63.200 -0.049 0.000 0.783 110 S HN 0.268 nan 8.310 nan 0.000 0.503 111 L N 2.834 124.035 121.223 -0.035 0.000 2.461 111 L HA 0.155 4.496 4.340 0.002 0.000 0.272 111 L C 1.359 178.229 176.870 0.000 0.000 1.197 111 L CA -0.203 54.636 54.840 -0.001 0.000 0.836 111 L CB 0.359 42.446 42.059 0.047 0.000 1.105 111 L HN 0.551 nan 8.230 nan 0.000 0.477 112 T N 0.244 114.797 114.554 -0.001 0.000 2.860 112 T HA -0.023 4.328 4.350 0.002 0.000 0.299 112 T C 1.111 175.822 174.700 0.019 0.000 1.045 112 T CA -0.205 61.895 62.100 -0.000 0.000 1.071 112 T CB 0.901 69.761 68.868 -0.012 0.000 0.985 112 T HN 0.794 nan 8.240 nan 0.000 0.537 113 E N 1.039 121.263 120.200 0.042 0.000 2.160 113 E HA -0.186 4.165 4.350 0.002 0.000 0.195 113 E C 1.800 178.424 176.600 0.039 0.000 0.991 113 E CA 1.583 58.044 56.400 0.101 0.000 0.810 113 E CB 0.003 29.800 29.700 0.161 0.000 0.742 113 E HN 0.832 nan 8.360 nan 0.000 0.466 114 E N 0.250 120.436 120.200 -0.024 0.000 2.047 114 E HA -0.208 4.143 4.350 0.002 0.000 0.191 114 E C 1.842 178.360 176.600 -0.137 0.000 0.987 114 E CA 1.150 57.485 56.400 -0.107 0.000 0.799 114 E CB 0.083 29.729 29.700 -0.090 0.000 0.752 114 E HN 0.322 nan 8.360 nan 0.000 0.449 115 E N 0.075 120.220 120.200 -0.092 0.000 2.110 115 E HA -0.179 4.172 4.350 0.002 0.000 0.193 115 E C 1.988 178.535 176.600 -0.088 0.000 0.988 115 E CA 0.806 57.134 56.400 -0.120 0.000 0.804 115 E CB -0.094 29.574 29.700 -0.053 0.000 0.745 115 E HN 0.318 nan 8.360 nan 0.000 0.458 116 A N 0.818 123.651 122.820 0.022 0.000 1.933 116 A HA -0.174 4.147 4.320 0.002 0.000 0.218 116 A C 2.343 179.954 177.584 0.044 0.000 1.175 116 A CA 1.794 53.909 52.037 0.130 0.000 0.628 116 A CB -0.800 18.285 19.000 0.141 0.000 0.814 116 A HN 0.173 nan 8.150 nan 0.000 0.444 117 T N -0.455 114.013 114.554 -0.144 0.000 2.867 117 T HA -0.118 4.233 4.350 0.002 0.000 0.268 117 T C 1.748 176.280 174.700 -0.280 0.000 1.057 117 T CA 1.352 63.227 62.100 -0.376 0.000 1.136 117 T CB -0.184 68.280 68.868 -0.674 0.000 0.874 117 T HN 0.629 nan 8.240 nan 0.000 0.466 118 E N -0.044 119.992 120.200 -0.274 0.000 2.058 118 E HA -0.122 4.229 4.350 0.002 0.000 0.194 118 E C 1.727 178.164 176.600 -0.273 0.000 0.997 118 E CA 1.129 57.332 56.400 -0.328 0.000 0.801 118 E CB -0.122 29.294 29.700 -0.474 0.000 0.746 118 E HN 0.476 nan 8.360 nan 0.000 0.450 119 F N 0.452 120.375 119.950 -0.045 0.000 2.128 119 F HA -0.155 4.373 4.527 0.002 0.000 0.295 119 F C 2.269 178.070 175.800 0.002 0.000 1.100 119 F CA 0.528 58.525 58.000 -0.006 0.000 1.260 119 F CB -0.616 38.398 39.000 0.024 0.000 1.009 119 F HN 0.108 nan 8.300 nan 0.000 0.476 120 L N 0.629 121.959 121.223 0.179 0.000 2.079 120 L HA -0.249 4.092 4.340 0.002 0.000 0.210 120 L C 2.115 179.019 176.870 0.057 0.000 1.081 120 L CA 1.954 56.869 54.840 0.126 0.000 0.752 120 L CB -0.801 41.316 42.059 0.098 0.000 0.896 120 L HN 0.175 nan 8.230 nan 0.000 0.433 121 K N -0.662 119.719 120.400 -0.032 0.000 2.057 121 K HA -0.196 4.125 4.320 0.002 0.000 0.207 121 K C 2.090 178.701 176.600 0.018 0.000 1.049 121 K CA 1.526 57.785 56.287 -0.046 0.000 0.931 121 K CB -0.041 32.391 32.500 -0.114 0.000 0.714 121 K HN 0.473 nan 8.250 nan 0.000 0.440 122 Q N 0.317 120.144 119.800 0.045 0.000 2.061 122 Q HA -0.174 4.168 4.340 0.002 0.000 0.204 122 Q C 2.162 178.217 176.000 0.092 0.000 0.984 122 Q CA 1.479 57.332 55.803 0.083 0.000 0.846 122 Q CB -0.218 28.587 28.738 0.112 0.000 0.902 122 Q HN 0.365 nan 8.270 nan 0.000 0.421 123 I N 0.852 121.479 120.570 0.095 0.000 2.163 123 I HA -0.324 3.847 4.170 0.002 0.000 0.243 123 I C 2.319 178.468 176.117 0.054 0.000 1.085 123 I CA 1.218 62.561 61.300 0.072 0.000 1.347 123 I CB -0.414 37.638 38.000 0.086 0.000 1.044 123 I HN 0.215 nan 8.210 nan 0.000 0.408 124 L N 0.425 121.689 121.223 0.069 0.000 2.012 124 L HA -0.259 4.082 4.340 0.002 0.000 0.210 124 L C 2.417 179.327 176.870 0.067 0.000 1.073 124 L CA 1.368 56.246 54.840 0.065 0.000 0.748 124 L CB -0.956 41.149 42.059 0.077 0.000 0.891 124 L HN 0.363 nan 8.230 nan 0.000 0.431 125 N N 0.537 119.284 118.700 0.077 0.000 2.061 125 N HA -0.167 4.574 4.740 0.002 0.000 0.193 125 N C 1.846 177.363 175.510 0.012 0.000 1.030 125 N CA 1.813 54.941 53.050 0.130 0.000 0.856 125 N CB -0.673 37.929 38.487 0.191 0.000 1.023 125 N HN 0.410 nan 8.380 nan 0.000 0.424 126 G N 0.936 109.699 108.800 -0.062 0.000 2.421 126 G HA2 -0.173 3.788 3.960 0.002 0.000 0.216 126 G HA3 -0.173 3.788 3.960 0.002 0.000 0.216 126 G C 1.716 176.585 174.900 -0.051 0.000 1.171 126 G CA 0.853 45.842 45.100 -0.186 0.000 0.775 126 G HN 0.224 nan 8.290 nan 0.000 0.543 127 V N -0.111 119.783 119.914 -0.033 0.000 2.626 127 V HA -0.159 3.962 4.120 0.002 0.000 0.252 127 V C 2.268 178.270 176.094 -0.154 0.000 1.067 127 V CA 1.472 63.697 62.300 -0.124 0.000 1.081 127 V CB -0.673 31.024 31.823 -0.211 0.000 0.686 127 V HN 0.475 nan 8.190 nan 0.000 0.468 128 Y N 0.226 120.440 120.300 -0.143 0.000 2.181 128 Y HA -0.289 4.262 4.550 0.002 0.000 0.288 128 Y C 2.420 178.326 175.900 0.010 0.000 1.146 128 Y CA 1.680 59.742 58.100 -0.062 0.000 1.164 128 Y CB -0.581 37.884 38.460 0.009 0.000 0.982 128 Y HN 0.385 nan 8.280 nan 0.000 0.515 129 Y N 0.050 120.241 120.300 -0.182 0.000 2.163 129 Y HA -0.212 4.339 4.550 0.002 0.000 0.288 129 Y C 2.115 177.943 175.900 -0.121 0.000 1.136 129 Y CA 1.982 59.947 58.100 -0.225 0.000 1.147 129 Y CB -0.668 37.599 38.460 -0.321 0.000 0.987 129 Y HN 0.123 nan 8.280 nan 0.000 0.509 130 L N -0.621 120.571 121.223 -0.052 0.000 2.012 130 L HA -0.299 4.043 4.340 0.002 0.000 0.210 130 L C 2.483 179.372 176.870 0.032 0.000 1.073 130 L CA 1.990 56.825 54.840 -0.008 0.000 0.748 130 L CB -0.903 41.289 42.059 0.223 0.000 0.891 130 L HN 0.373 nan 8.230 nan 0.000 0.431 131 H N -1.372 117.637 119.070 -0.103 0.000 2.457 131 H HA -0.079 4.479 4.556 0.002 0.000 0.294 131 H C 2.460 177.694 175.328 -0.157 0.000 1.064 131 H CA 0.776 56.770 56.048 -0.092 0.000 1.330 131 H CB 0.228 29.981 29.762 -0.015 0.000 1.395 131 H HN 0.279 nan 8.280 nan 0.000 0.541 132 S N 0.511 116.118 115.700 -0.155 0.000 2.442 132 S HA -0.046 4.425 4.470 0.002 0.000 0.236 132 S C 1.542 176.009 174.600 -0.222 0.000 1.007 132 S CA 0.556 58.604 58.200 -0.253 0.000 0.965 132 S CB 0.103 63.030 63.200 -0.456 0.000 0.773 132 S HN 0.271 nan 8.310 nan 0.000 0.504 133 L N 1.422 122.485 121.223 -0.267 0.000 2.685 133 L HA 0.265 4.606 4.340 0.002 0.000 0.233 133 L C 0.442 177.233 176.870 -0.131 0.000 1.173 133 L CA 0.533 55.232 54.840 -0.235 0.000 0.961 133 L CB -0.952 40.892 42.059 -0.358 0.000 1.217 133 L HN 0.232 nan 8.230 nan 0.000 0.478 134 Q N 0.039 119.782 119.800 -0.095 0.000 2.480 134 Q HA -0.196 4.145 4.340 0.002 0.000 0.265 134 Q C -0.085 175.870 176.000 -0.075 0.000 1.072 134 Q CA 0.967 56.727 55.803 -0.072 0.000 1.018 134 Q CB -1.730 26.981 28.738 -0.045 0.000 1.433 134 Q HN 0.452 nan 8.270 nan 0.000 0.513 135 I N 0.279 120.810 120.570 -0.066 0.000 2.362 135 I HA 0.545 4.716 4.170 0.002 0.000 0.289 135 I C 0.425 176.508 176.117 -0.057 0.000 0.994 135 I CA -0.577 60.704 61.300 -0.032 0.000 1.158 135 I CB 1.785 39.801 38.000 0.026 0.000 1.315 135 I HN 0.103 nan 8.210 nan 0.000 0.451 136 A N 5.017 127.717 122.820 -0.201 0.000 2.292 136 A HA 0.300 4.622 4.320 0.002 0.000 0.319 136 A C 0.729 178.141 177.584 -0.287 0.000 1.206 136 A CA -0.426 51.338 52.037 -0.455 0.000 0.835 136 A CB 0.459 18.748 19.000 -1.185 0.000 1.164 136 A HN 0.887 nan 8.150 nan 0.000 0.505 137 H N 2.211 121.173 119.070 -0.180 0.000 2.333 137 H HA -0.103 4.455 4.556 0.002 0.000 0.302 137 H C 0.177 175.543 175.328 0.062 0.000 1.075 137 H CA 2.294 58.292 56.048 -0.083 0.000 1.348 137 H CB -0.106 29.586 29.762 -0.117 0.000 1.393 137 H HN 0.892 nan 8.280 nan 0.000 0.509 138 F N -0.336 119.738 119.950 0.206 0.000 2.953 138 F HA -0.276 4.253 4.527 0.002 0.000 0.292 138 F C -0.059 175.850 175.800 0.183 0.000 0.747 138 F CA 0.732 58.836 58.000 0.174 0.000 1.222 138 F CB -0.981 38.122 39.000 0.171 0.000 1.457 138 F HN 0.294 nan 8.300 nan 0.000 0.383 139 D N 0.862 121.542 120.400 0.466 0.000 3.484 139 D HA 0.266 4.907 4.640 0.002 0.000 0.315 139 D C -0.371 176.132 176.300 0.337 0.000 1.516 139 D CA -0.042 54.171 54.000 0.355 0.000 0.755 139 D CB 0.061 40.980 40.800 0.199 0.000 1.306 139 D HN 0.118 nan 8.370 nan 0.000 0.615 140 L N 1.902 123.259 121.223 0.223 0.000 2.360 140 L HA 0.411 4.752 4.340 0.002 0.000 0.276 140 L C 0.342 177.136 176.870 -0.125 0.000 1.121 140 L CA 0.281 55.076 54.840 -0.075 0.000 0.845 140 L CB 0.597 42.605 42.059 -0.084 0.000 1.143 140 L HN 0.128 nan 8.230 nan 0.000 0.452 141 K N 2.047 122.271 120.400 -0.293 0.000 2.639 141 K HA 0.349 4.671 4.320 0.002 0.000 0.279 141 K C -2.876 173.382 176.600 -0.570 0.000 0.976 141 K CA -1.441 54.451 56.287 -0.658 0.000 0.861 141 K CB 1.287 33.374 32.500 -0.689 0.000 1.436 141 K HN -0.059 nan 8.250 nan 0.000 0.400 142 P HA -0.294 nan 4.420 nan 0.000 0.222 142 P C 0.667 177.738 177.300 -0.383 0.000 1.159 142 P CA 1.776 64.439 63.100 -0.729 0.000 0.920 142 P CB 0.117 31.136 31.700 -1.135 0.000 0.793 143 E N -1.602 118.427 120.200 -0.285 0.000 2.273 143 E HA -0.178 4.173 4.350 0.002 0.000 0.198 143 E C 1.095 177.647 176.600 -0.080 0.000 1.002 143 E CA 0.648 56.976 56.400 -0.120 0.000 0.828 143 E CB -0.427 29.239 29.700 -0.056 0.000 0.747 143 E HN 0.248 nan 8.360 nan 0.000 0.491 144 N N 0.137 118.766 118.700 -0.118 0.000 2.270 144 N HA 0.024 4.766 4.740 0.002 0.000 0.198 144 N C -0.470 174.990 175.510 -0.082 0.000 1.117 144 N CA 0.292 53.297 53.050 -0.075 0.000 0.845 144 N CB 0.570 39.012 38.487 -0.075 0.000 0.980 144 N HN 0.051 nan 8.380 nan 0.000 0.486 145 I N 1.981 122.503 120.570 -0.080 0.000 2.310 145 I HA 0.253 4.424 4.170 0.002 0.000 0.287 145 I C 0.256 176.376 176.117 0.004 0.000 1.073 145 I CA -0.102 61.178 61.300 -0.033 0.000 1.216 145 I CB 0.026 38.022 38.000 -0.006 0.000 1.415 145 I HN -0.204 nan 8.210 nan 0.000 0.480 146 M N 5.861 125.467 119.600 0.010 0.000 2.513 146 M HA 0.554 5.035 4.480 0.002 0.000 0.291 146 M C -0.205 176.088 176.300 -0.011 0.000 1.190 146 M CA -0.758 54.547 55.300 0.009 0.000 0.960 146 M CB 1.765 34.379 32.600 0.023 0.000 1.517 146 M HN 0.246 nan 8.290 nan 0.000 0.499 147 L N 0.999 122.198 121.223 -0.040 0.000 2.362 147 L HA 0.360 4.701 4.340 0.002 0.000 0.275 147 L C 1.153 177.986 176.870 -0.063 0.000 0.998 147 L CA -0.382 54.409 54.840 -0.083 0.000 0.820 147 L CB 2.305 44.244 42.059 -0.200 0.000 1.270 147 L HN 0.656 nan 8.230 nan 0.000 0.415 148 L N 1.197 122.391 121.223 -0.048 0.000 1.994 148 L HA -0.017 4.324 4.340 0.002 0.000 0.208 148 L C 0.230 177.065 176.870 -0.059 0.000 1.071 148 L CA 1.686 56.503 54.840 -0.039 0.000 0.745 148 L CB 0.250 42.293 42.059 -0.028 0.000 0.892 148 L HN 0.711 nan 8.230 nan 0.000 0.431 149 D N -1.804 118.546 120.400 -0.083 0.000 2.964 149 D HA 0.139 4.780 4.640 0.002 0.000 0.234 149 D C 0.069 176.279 176.300 -0.150 0.000 1.223 149 D CA -0.526 53.422 54.000 -0.088 0.000 0.889 149 D CB 1.533 42.296 40.800 -0.062 0.000 1.609 149 D HN 0.217 nan 8.370 nan 0.000 0.523 150 R N 1.861 122.264 120.500 -0.161 0.000 2.362 150 R HA 0.280 4.621 4.340 0.002 0.000 0.227 150 R C -0.206 176.045 176.300 -0.081 0.000 0.905 150 R CA -0.208 55.724 56.100 -0.280 0.000 1.067 150 R CB 0.133 30.274 30.300 -0.266 0.000 1.078 150 R HN 0.019 nan 8.270 nan 0.000 0.516 151 N N 1.609 120.291 118.700 -0.029 0.000 2.453 151 N HA 0.096 4.838 4.740 0.002 0.000 0.270 151 N C -0.542 174.976 175.510 0.012 0.000 1.195 151 N CA 0.017 53.080 53.050 0.022 0.000 0.902 151 N CB 1.574 40.072 38.487 0.019 0.000 1.186 151 N HN 0.195 nan 8.380 nan 0.000 0.510 152 V N -3.369 116.547 119.914 0.002 0.000 3.102 152 V HA 0.595 4.717 4.120 0.002 0.000 0.312 152 V C -1.708 174.399 176.094 0.023 0.000 1.135 152 V CA -1.721 60.581 62.300 0.003 0.000 1.022 152 V CB 1.612 33.424 31.823 -0.019 0.000 1.056 152 V HN -0.211 nan 8.190 nan 0.000 0.436 153 P HA -0.101 nan 4.420 nan 0.000 0.211 153 P C -0.057 177.258 177.300 0.024 0.000 1.181 153 P CA 1.669 64.780 63.100 0.018 0.000 0.929 153 P CB 0.028 31.726 31.700 -0.002 0.000 0.789 154 K N -0.188 120.210 120.400 -0.002 0.000 2.530 154 K HA 0.282 4.603 4.320 0.002 0.000 0.230 154 K C -2.442 174.157 176.600 -0.001 0.000 1.002 154 K CA -1.728 54.549 56.287 -0.017 0.000 1.014 154 K CB 1.008 33.467 32.500 -0.069 0.000 1.286 154 K HN 0.171 nan 8.250 nan 0.000 0.480 155 P HA -0.034 nan 4.420 nan 0.000 0.265 155 P C -0.414 176.917 177.300 0.052 0.000 1.187 155 P CA -0.006 63.083 63.100 -0.020 0.000 0.766 155 P CB 0.785 32.367 31.700 -0.198 0.000 0.820 156 R N 2.312 122.817 120.500 0.009 0.000 2.410 156 R HA 0.377 4.718 4.340 0.002 0.000 0.288 156 R C 0.294 176.621 176.300 0.045 0.000 1.051 156 R CA -0.837 55.285 56.100 0.037 0.000 1.021 156 R CB 0.515 30.822 30.300 0.011 0.000 1.032 156 R HN 0.544 nan 8.270 nan 0.000 0.481 157 I N 0.608 121.231 120.570 0.088 0.000 2.437 157 I HA 0.419 4.591 4.170 0.002 0.000 0.298 157 I C -0.729 175.432 176.117 0.073 0.000 0.984 157 I CA -0.251 61.093 61.300 0.073 0.000 1.214 157 I CB 1.497 39.563 38.000 0.111 0.000 1.365 157 I HN 0.169 nan 8.210 nan 0.000 0.469 158 K N 7.081 127.517 120.400 0.060 0.000 2.324 158 K HA 0.545 4.867 4.320 0.002 0.000 0.253 158 K C -1.033 175.614 176.600 0.079 0.000 0.932 158 K CA -0.539 55.798 56.287 0.084 0.000 0.799 158 K CB 2.452 35.001 32.500 0.082 0.000 1.154 158 K HN 0.687 nan 8.250 nan 0.000 0.425 159 I N 5.109 125.741 120.570 0.104 0.000 2.371 159 I HA 0.263 4.435 4.170 0.002 0.000 0.290 159 I C 0.815 177.036 176.117 0.174 0.000 1.028 159 I CA -0.471 60.859 61.300 0.050 0.000 1.345 159 I CB 0.449 38.445 38.000 -0.007 0.000 1.407 159 I HN 0.492 nan 8.210 nan 0.000 0.501 160 I N 1.725 122.359 120.570 0.107 0.000 3.436 160 I HA 0.627 4.799 4.170 0.002 0.000 0.296 160 I C -0.765 175.438 176.117 0.143 0.000 1.143 160 I CA -0.838 60.588 61.300 0.209 0.000 1.009 160 I CB 1.398 39.486 38.000 0.146 0.000 1.301 160 I HN 0.358 nan 8.210 nan 0.000 0.503 161 D N 0.946 121.460 120.400 0.189 0.000 4.201 161 D HA -0.195 4.447 4.640 0.002 0.000 0.238 161 D C -0.659 175.557 176.300 -0.140 0.000 1.070 161 D CA 0.847 54.905 54.000 0.098 0.000 1.208 161 D CB -0.694 40.148 40.800 0.071 0.000 0.825 161 D HN 0.566 nan 8.370 nan 0.000 0.404 162 F N -0.070 119.875 119.950 -0.009 0.000 2.668 162 F HA 0.294 4.822 4.527 0.002 0.000 0.297 162 F C 2.216 177.962 175.800 -0.090 0.000 1.124 162 F CA 0.118 58.047 58.000 -0.118 0.000 1.353 162 F CB 0.691 39.669 39.000 -0.037 0.000 0.992 162 F HN 0.403 nan 8.300 nan 0.000 0.524 163 G N -0.162 108.661 108.800 0.038 0.000 2.470 163 G HA2 -0.186 3.775 3.960 0.002 0.000 0.220 163 G HA3 -0.186 3.775 3.960 0.002 0.000 0.220 163 G C 1.383 176.317 174.900 0.057 0.000 1.121 163 G CA 0.838 45.970 45.100 0.054 0.000 0.766 163 G HN 0.279 nan 8.290 nan 0.000 0.553 164 L N 0.291 121.536 121.223 0.036 0.000 2.638 164 L HA 0.504 4.845 4.340 0.002 0.000 0.232 164 L C 1.770 178.821 176.870 0.303 0.000 1.099 164 L CA -0.265 54.678 54.840 0.172 0.000 0.883 164 L CB 0.053 42.221 42.059 0.183 0.000 1.136 164 L HN 0.171 nan 8.230 nan 0.000 0.492 165 A N -0.632 122.243 122.820 0.091 0.000 2.561 165 A HA 0.180 4.501 4.320 0.002 0.000 0.234 165 A C -0.202 177.460 177.584 0.131 0.000 1.055 165 A CA 0.615 52.735 52.037 0.138 0.000 0.756 165 A CB -0.210 18.897 19.000 0.178 0.000 0.986 165 A HN 0.364 nan 8.150 nan 0.000 0.505 166 H N 0.320 119.487 119.070 0.162 0.000 2.961 166 H HA 0.359 4.916 4.556 0.002 0.000 0.371 166 H C -0.916 174.410 175.328 -0.002 0.000 1.190 166 H CA -0.910 55.188 56.048 0.083 0.000 1.138 166 H CB 1.939 31.782 29.762 0.134 0.000 1.816 166 H HN 0.588 nan 8.280 nan 0.000 0.551 167 K N 2.986 123.426 120.400 0.067 0.000 2.257 167 K HA 0.262 4.583 4.320 0.002 0.000 0.270 167 K C -0.588 176.024 176.600 0.019 0.000 1.098 167 K CA -0.308 55.989 56.287 0.017 0.000 0.943 167 K CB -0.737 31.758 32.500 -0.010 0.000 1.316 167 K HN 0.430 nan 8.250 nan 0.000 0.447 168 I N 4.712 125.291 120.570 0.014 0.000 2.576 168 I HA 0.009 4.180 4.170 0.002 0.000 0.288 168 I C -0.197 175.943 176.117 0.038 0.000 1.126 168 I CA 0.436 61.750 61.300 0.024 0.000 1.362 168 I CB 0.183 38.187 38.000 0.005 0.000 1.419 168 I HN 0.508 nan 8.210 nan 0.000 0.533 169 D N 6.361 126.789 120.400 0.047 0.000 2.350 169 D HA 0.307 4.948 4.640 0.002 0.000 0.245 169 D C -0.134 176.245 176.300 0.132 0.000 1.036 169 D CA -0.480 53.572 54.000 0.088 0.000 0.848 169 D CB 1.791 42.626 40.800 0.058 0.000 1.307 169 D HN 0.075 nan 8.370 nan 0.000 0.469 170 F N 0.895 120.845 119.950 0.000 0.000 2.640 170 F HA 0.251 4.779 4.527 0.002 0.000 0.329 170 F C 1.942 177.748 175.800 0.010 0.000 1.224 170 F CA 2.107 60.111 58.000 0.007 0.000 1.373 170 F CB 0.400 39.402 39.000 0.003 0.000 1.129 170 F HN 0.626 nan 8.300 nan 0.000 0.610 171 G N 1.342 110.072 108.800 -0.116 0.000 2.454 171 G HA2 -0.275 3.686 3.960 0.002 0.000 0.225 171 G HA3 -0.275 3.686 3.960 0.002 0.000 0.225 171 G C -0.038 174.821 174.900 -0.069 0.000 1.138 171 G CA 0.169 45.245 45.100 -0.040 0.000 0.667 171 G HN 0.663 nan 8.290 nan 0.000 0.512 172 N N 1.311 119.979 118.700 -0.052 0.000 2.371 172 N HA 0.394 5.135 4.740 0.002 0.000 0.291 172 N C -0.609 174.897 175.510 -0.007 0.000 1.053 172 N CA -0.399 52.638 53.050 -0.023 0.000 0.870 172 N CB 1.867 40.363 38.487 0.015 0.000 1.503 172 N HN 0.587 nan 8.380 nan 0.000 0.485 173 E N 0.592 120.790 120.200 -0.002 0.000 2.392 173 E HA 0.236 4.588 4.350 0.002 0.000 0.256 173 E C -0.826 175.862 176.600 0.146 0.000 1.145 173 E CA 0.023 56.443 56.400 0.033 0.000 0.929 173 E CB 1.137 30.832 29.700 -0.008 0.000 0.998 173 E HN 0.286 nan 8.360 nan 0.000 0.442 174 F N 1.006 120.915 119.950 -0.069 0.000 2.518 174 F HA 0.263 4.791 4.527 0.002 0.000 0.323 174 F C 0.426 176.152 175.800 -0.123 0.000 1.129 174 F CA -0.881 57.058 58.000 -0.102 0.000 0.920 174 F CB 1.305 40.226 39.000 -0.131 0.000 1.160 174 F HN 0.214 nan 8.300 nan 0.000 0.440 175 K N 2.638 122.732 120.400 -0.510 0.000 2.063 175 K HA 0.132 4.453 4.320 0.002 0.000 0.204 175 K C 0.184 176.447 176.600 -0.561 0.000 1.039 175 K CA 0.647 56.682 56.287 -0.419 0.000 0.957 175 K CB -0.092 32.269 32.500 -0.231 0.000 0.764 175 K HN 0.643 nan 8.250 nan 0.000 0.447 176 N N -0.363 117.865 118.700 -0.786 0.000 2.598 176 N HA 0.270 5.012 4.740 0.002 0.000 0.263 176 N C -1.987 173.208 175.510 -0.524 0.000 1.254 176 N CA -0.440 52.256 53.050 -0.589 0.000 0.863 176 N CB 1.787 40.148 38.487 -0.210 0.000 1.586 176 N HN -0.049 nan 8.380 nan 0.000 0.491 177 I N 3.134 123.539 120.570 -0.275 0.000 2.772 177 I HA 0.418 4.589 4.170 0.002 0.000 0.280 177 I C -1.941 174.253 176.117 0.127 0.000 1.623 177 I CA -0.265 61.017 61.300 -0.030 0.000 1.119 177 I CB 0.529 38.532 38.000 0.005 0.000 1.545 177 I HN 0.554 nan 8.210 nan 0.000 0.419 178 F N 4.876 124.756 119.950 -0.116 0.000 3.052 178 F HA 0.976 5.504 4.527 0.003 0.000 0.323 178 F C 0.107 175.900 175.800 -0.012 0.000 1.178 178 F CA -0.035 57.920 58.000 -0.074 0.000 0.892 178 F CB 0.515 39.428 39.000 -0.146 0.000 1.416 178 F HN 0.568 nan 8.300 nan 0.000 0.488 179 G N -0.249 108.581 108.800 0.050 0.000 3.377 179 G HA2 0.431 4.392 3.960 0.002 0.000 0.182 179 G HA3 0.431 4.392 3.960 0.002 0.000 0.182 179 G C -1.051 173.887 174.900 0.064 0.000 1.166 179 G CA -0.301 44.754 45.100 -0.074 0.000 0.771 179 G HN 0.759 nan 8.290 nan 0.000 0.701 180 T N 3.360 117.991 114.554 0.129 0.000 2.704 180 T HA 0.159 4.510 4.350 0.002 0.000 0.271 180 T C -1.587 173.193 174.700 0.134 0.000 1.000 180 T CA -0.056 62.123 62.100 0.132 0.000 1.216 180 T CB 1.268 70.274 68.868 0.229 0.000 0.961 180 T HN 0.099 nan 8.240 nan 0.000 0.515 181 P HA -0.174 nan 4.420 nan 0.000 0.215 181 P C 1.504 178.758 177.300 -0.076 0.000 1.157 181 P CA 0.882 64.010 63.100 0.046 0.000 0.874 181 P CB 0.123 31.841 31.700 0.029 0.000 0.790 182 E N -1.038 119.023 120.200 -0.231 0.000 2.284 182 E HA -0.210 4.142 4.350 0.002 0.000 0.200 182 E C 0.796 177.126 176.600 -0.450 0.000 1.008 182 E CA 1.123 57.261 56.400 -0.436 0.000 0.829 182 E CB -0.460 28.767 29.700 -0.789 0.000 0.744 182 E HN 0.312 nan 8.360 nan 0.000 0.491 183 F N 0.008 120.045 119.950 0.146 0.000 2.706 183 F HA 0.165 4.693 4.527 0.002 0.000 0.313 183 F C 0.563 176.502 175.800 0.232 0.000 1.096 183 F CA -0.763 57.352 58.000 0.190 0.000 1.219 183 F CB 0.953 40.030 39.000 0.129 0.000 1.051 183 F HN -0.127 nan 8.300 nan 0.000 0.568 184 V N -0.382 119.665 119.914 0.222 0.000 2.904 184 V HA 0.791 4.912 4.120 0.002 0.000 0.305 184 V C 0.336 176.242 176.094 -0.313 0.000 1.067 184 V CA -1.256 61.067 62.300 0.039 0.000 1.044 184 V CB 0.876 32.645 31.823 -0.090 0.000 1.050 184 V HN 0.059 nan 8.190 nan 0.000 0.475 185 A N 3.822 126.293 122.820 -0.582 0.000 2.287 185 A HA 0.680 5.001 4.320 0.002 0.000 0.273 185 A C -0.915 176.050 177.584 -1.032 0.000 1.091 185 A CA -1.405 49.808 52.037 -1.373 0.000 0.817 185 A CB 0.224 18.736 19.000 -0.813 0.000 1.069 185 A HN 0.808 nan 8.150 nan 0.000 0.492 186 P HA -0.197 nan 4.420 nan 0.000 0.218 186 P C 0.582 177.562 177.300 -0.532 0.000 1.148 186 P CA 1.595 64.254 63.100 -0.735 0.000 0.822 186 P CB 0.134 31.442 31.700 -0.653 0.000 0.784 187 E N 0.197 120.113 120.200 -0.474 0.000 2.085 187 E HA -0.147 4.204 4.350 0.002 0.000 0.194 187 E C 2.208 178.538 176.600 -0.450 0.000 0.994 187 E CA 1.095 57.282 56.400 -0.355 0.000 0.801 187 E CB -1.026 28.523 29.700 -0.251 0.000 0.743 187 E HN 0.338 nan 8.360 nan 0.000 0.453 188 I N 0.115 120.351 120.570 -0.556 0.000 2.353 188 I HA -0.197 3.974 4.170 0.002 0.000 0.248 188 I C 1.975 177.466 176.117 -1.043 0.000 1.119 188 I CA 0.613 61.450 61.300 -0.772 0.000 1.417 188 I CB -0.168 37.395 38.000 -0.727 0.000 1.078 188 I HN 0.008 nan 8.210 nan 0.000 0.421 189 V N 1.038 120.468 119.914 -0.806 0.000 2.427 189 V HA -0.186 3.935 4.120 0.002 0.000 0.248 189 V C 1.418 177.220 176.094 -0.486 0.000 1.051 189 V CA 1.570 63.458 62.300 -0.687 0.000 1.048 189 V CB -0.670 30.869 31.823 -0.473 0.000 0.666 189 V HN 0.482 nan 8.190 nan 0.000 0.456 190 N N -0.669 117.812 118.700 -0.364 0.000 2.276 190 N HA 0.066 4.807 4.740 0.002 0.000 0.212 190 N C -0.245 175.251 175.510 -0.023 0.000 1.127 190 N CA -0.109 52.865 53.050 -0.127 0.000 0.834 190 N CB -0.039 38.362 38.487 -0.143 0.000 1.014 190 N HN 0.528 nan 8.380 nan 0.000 0.491 191 Y N 0.611 120.746 120.300 -0.275 0.000 3.054 191 Y HA -0.296 4.255 4.550 0.002 0.000 0.210 191 Y C 0.218 175.985 175.900 -0.222 0.000 1.212 191 Y CA 0.422 58.367 58.100 -0.258 0.000 1.118 191 Y CB -2.425 35.913 38.460 -0.203 0.000 1.292 191 Y HN 0.195 nan 8.280 nan 0.000 0.533 192 E N 1.372 121.476 120.200 -0.160 0.000 2.232 192 E HA 0.370 4.721 4.350 0.002 0.000 0.265 192 E C -2.223 174.289 176.600 -0.147 0.000 1.001 192 E CA -2.499 53.825 56.400 -0.128 0.000 0.870 192 E CB 0.732 30.354 29.700 -0.130 0.000 1.175 192 E HN -0.068 nan 8.360 nan 0.000 0.407 193 P HA -0.081 nan 4.420 nan 0.000 0.263 193 P C -0.724 176.542 177.300 -0.058 0.000 1.175 193 P CA 0.816 63.871 63.100 -0.074 0.000 0.761 193 P CB 0.464 32.137 31.700 -0.045 0.000 0.794 194 L N 2.021 123.237 121.223 -0.011 0.000 2.331 194 L HA 0.899 5.240 4.340 0.002 0.000 0.268 194 L C 1.171 178.171 176.870 0.217 0.000 1.015 194 L CA -0.480 54.411 54.840 0.086 0.000 0.807 194 L CB 1.746 43.820 42.059 0.025 0.000 1.293 194 L HN 0.563 nan 8.230 nan 0.000 0.451 195 G N -0.606 108.368 108.800 0.289 0.000 2.494 195 G HA2 0.282 4.243 3.960 0.002 0.000 0.308 195 G HA3 0.282 4.243 3.960 0.002 0.000 0.308 195 G C -0.222 174.692 174.900 0.023 0.000 1.263 195 G CA -0.705 44.494 45.100 0.165 0.000 0.840 195 G HN 0.238 nan 8.290 nan 0.000 0.479 196 L N 0.428 121.563 121.223 -0.146 0.000 2.353 196 L HA 0.049 4.391 4.340 0.002 0.000 0.220 196 L C 2.521 179.332 176.870 -0.100 0.000 1.133 196 L CA 1.544 56.154 54.840 -0.383 0.000 0.798 196 L CB -1.414 40.278 42.059 -0.611 0.000 0.922 196 L HN 0.675 nan 8.230 nan 0.000 0.445 197 E N 0.481 120.697 120.200 0.027 0.000 2.110 197 E HA -0.164 4.187 4.350 0.002 0.000 0.193 197 E C 2.392 179.092 176.600 0.167 0.000 0.988 197 E CA 1.329 57.794 56.400 0.109 0.000 0.804 197 E CB -0.333 29.422 29.700 0.092 0.000 0.745 197 E HN 0.447 nan 8.360 nan 0.000 0.458 198 A N 1.492 124.414 122.820 0.170 0.000 1.917 198 A HA -0.276 4.045 4.320 0.002 0.000 0.219 198 A C 1.674 179.423 177.584 0.276 0.000 1.182 198 A CA 2.005 54.177 52.037 0.226 0.000 0.633 198 A CB -0.577 18.627 19.000 0.339 0.000 0.819 198 A HN 0.122 nan 8.150 nan 0.000 0.448 199 D N -0.671 119.860 120.400 0.218 0.000 2.144 199 D HA -0.129 4.512 4.640 0.002 0.000 0.199 199 D C 1.957 178.397 176.300 0.234 0.000 0.984 199 D CA 1.178 55.321 54.000 0.238 0.000 0.834 199 D CB -0.285 40.702 40.800 0.312 0.000 0.955 199 D HN 0.272 nan 8.370 nan 0.000 0.465 200 M N -0.421 119.328 119.600 0.247 0.000 2.159 200 M HA -0.133 4.349 4.480 0.002 0.000 0.263 200 M C 2.099 178.489 176.300 0.149 0.000 1.063 200 M CA 0.789 56.192 55.300 0.170 0.000 1.110 200 M CB -1.289 31.405 32.600 0.157 0.000 1.374 200 M HN 0.325 nan 8.290 nan 0.000 0.411 201 W N 1.479 122.806 121.300 0.044 0.000 2.333 201 W HA -0.205 4.456 4.660 0.002 0.000 0.316 201 W C 2.053 178.605 176.519 0.054 0.000 1.215 201 W CA 2.090 59.449 57.345 0.024 0.000 1.278 201 W CB -0.692 28.769 29.460 0.003 0.000 1.154 201 W HN 0.234 nan 8.180 nan 0.000 0.486 202 S N 1.371 117.273 115.700 0.337 0.000 2.383 202 S HA -0.230 4.241 4.470 0.002 0.000 0.229 202 S C 1.849 176.497 174.600 0.080 0.000 1.030 202 S CA 1.856 60.200 58.200 0.240 0.000 1.002 202 S CB -0.649 62.695 63.200 0.239 0.000 0.829 202 S HN 0.308 nan 8.310 nan 0.000 0.467 203 I N 1.610 122.221 120.570 0.069 0.000 2.163 203 I HA -0.173 3.998 4.170 0.002 0.000 0.243 203 I C 2.763 178.909 176.117 0.048 0.000 1.085 203 I CA 1.267 62.605 61.300 0.065 0.000 1.347 203 I CB -0.989 37.059 38.000 0.079 0.000 1.044 203 I HN 0.390 nan 8.210 nan 0.000 0.408 204 G N 0.487 109.240 108.800 -0.077 0.000 2.442 204 G HA2 -0.188 3.774 3.960 0.002 0.000 0.219 204 G HA3 -0.188 3.774 3.960 0.002 0.000 0.219 204 G C 1.698 176.542 174.900 -0.093 0.000 1.141 204 G CA 0.958 45.971 45.100 -0.146 0.000 0.763 204 G HN 0.262 nan 8.290 nan 0.000 0.554 205 V N 1.089 120.919 119.914 -0.140 0.000 2.358 205 V HA -0.118 4.004 4.120 0.002 0.000 0.246 205 V C 2.765 178.940 176.094 0.135 0.000 1.047 205 V CA 1.404 63.688 62.300 -0.025 0.000 1.035 205 V CB -0.360 31.542 31.823 0.131 0.000 0.658 205 V HN 0.392 nan 8.190 nan 0.000 0.452 206 I N 1.063 121.694 120.570 0.102 0.000 2.226 206 I HA -0.240 3.931 4.170 0.002 0.000 0.245 206 I C 2.804 179.082 176.117 0.268 0.000 1.100 206 I CA 2.039 63.405 61.300 0.110 0.000 1.374 206 I CB -0.710 37.308 38.000 0.031 0.000 1.057 206 I HN 0.535 nan 8.210 nan 0.000 0.413 207 T N -1.289 113.437 114.554 0.287 0.000 2.777 207 T HA -0.287 4.065 4.350 0.002 0.000 0.266 207 T C 1.976 176.899 174.700 0.371 0.000 1.040 207 T CA 1.165 63.483 62.100 0.364 0.000 1.141 207 T CB -0.840 68.294 68.868 0.444 0.000 0.868 207 T HN 0.391 nan 8.240 nan 0.000 0.444 208 Y N 2.122 122.548 120.300 0.210 0.000 2.151 208 Y HA -0.048 4.503 4.550 0.002 0.000 0.284 208 Y C 2.067 178.133 175.900 0.277 0.000 1.166 208 Y CA 1.228 59.496 58.100 0.279 0.000 1.163 208 Y CB -0.453 38.086 38.460 0.130 0.000 0.974 208 Y HN 0.274 nan 8.280 nan 0.000 0.511 209 I N -0.969 119.915 120.570 0.523 0.000 2.353 209 I HA -0.227 3.945 4.170 0.002 0.000 0.248 209 I C 2.245 178.595 176.117 0.387 0.000 1.119 209 I CA 0.833 62.397 61.300 0.441 0.000 1.417 209 I CB -0.464 37.783 38.000 0.412 0.000 1.078 209 I HN 0.271 nan 8.210 nan 0.000 0.421 210 L N 1.000 122.479 121.223 0.427 0.000 2.042 210 L HA -0.200 4.141 4.340 0.002 0.000 0.210 210 L C 2.215 179.143 176.870 0.097 0.000 1.076 210 L CA 1.991 56.978 54.840 0.246 0.000 0.749 210 L CB -0.435 41.804 42.059 0.299 0.000 0.893 210 L HN 0.147 nan 8.230 nan 0.000 0.432 211 L N -1.429 119.860 121.223 0.110 0.000 2.102 211 L HA -0.043 4.298 4.340 0.002 0.000 0.202 211 L C 2.423 179.177 176.870 -0.194 0.000 1.076 211 L CA 1.198 56.034 54.840 -0.006 0.000 0.761 211 L CB -0.670 41.412 42.059 0.038 0.000 0.921 211 L HN 0.437 nan 8.230 nan 0.000 0.444 212 S N -1.201 114.290 115.700 -0.348 0.000 2.492 212 S HA 0.172 4.643 4.470 0.002 0.000 0.218 212 S C 1.622 176.146 174.600 -0.127 0.000 1.016 212 S CA 0.462 58.365 58.200 -0.494 0.000 0.916 212 S CB 0.683 63.208 63.200 -1.124 0.000 0.791 212 S HN 0.495 nan 8.310 nan 0.000 0.513 213 G N 0.994 109.793 108.800 -0.002 0.000 2.179 213 G HA2 -0.058 3.903 3.960 0.002 0.000 0.260 213 G HA3 -0.058 3.903 3.960 0.002 0.000 0.260 213 G C 0.131 175.093 174.900 0.103 0.000 0.977 213 G CA 0.056 45.215 45.100 0.098 0.000 0.641 213 G HN 1.358 nan 8.290 nan 0.000 0.533 214 A N -0.376 122.463 122.820 0.033 0.000 2.350 214 A HA 0.865 5.186 4.320 0.002 0.000 0.324 214 A C 0.315 178.032 177.584 0.222 0.000 1.118 214 A CA 0.673 52.698 52.037 -0.019 0.000 0.783 214 A CB 1.564 20.269 19.000 -0.492 0.000 1.236 214 A HN 1.396 nan 8.150 nan 0.000 0.457 215 S N 1.834 117.601 115.700 0.112 0.000 2.565 215 S HA 0.423 4.894 4.470 0.002 0.000 0.276 215 S C -1.117 173.374 174.600 -0.181 0.000 1.326 215 S CA -1.141 57.084 58.200 0.041 0.000 1.045 215 S CB 0.665 63.863 63.200 -0.003 0.000 0.918 215 S HN 0.578 nan 8.310 nan 0.000 0.505 216 P HA 0.108 nan 4.420 nan 0.000 0.227 216 P C 0.282 176.979 177.300 -1.004 0.000 1.161 216 P CA 0.832 63.159 63.100 -1.288 0.000 0.788 216 P CB 0.064 30.334 31.700 -2.384 0.000 0.822 217 F N -1.559 118.257 119.950 -0.224 0.000 2.784 217 F HA 0.262 4.790 4.527 0.002 0.000 0.323 217 F C 0.932 176.672 175.800 -0.100 0.000 1.085 217 F CA -0.759 57.172 58.000 -0.114 0.000 1.196 217 F CB -0.491 38.471 39.000 -0.064 0.000 1.053 217 F HN -0.254 nan 8.300 nan 0.000 0.578 218 L N 1.990 123.215 121.223 0.002 0.000 2.615 218 L HA 0.419 4.760 4.340 0.002 0.000 0.271 218 L C 0.553 177.420 176.870 -0.005 0.000 1.183 218 L CA 0.145 54.966 54.840 -0.032 0.000 0.933 218 L CB -0.412 41.607 42.059 -0.066 0.000 1.199 218 L HN 0.182 nan 8.230 nan 0.000 0.487 219 G N 3.334 112.136 108.800 0.004 0.000 2.795 219 G HA2 0.242 4.203 3.960 0.002 0.000 0.267 219 G HA3 0.242 4.203 3.960 0.002 0.000 0.267 219 G C 0.199 175.102 174.900 0.005 0.000 1.362 219 G CA -0.125 44.982 45.100 0.012 0.000 1.048 219 G HN 0.609 nan 8.290 nan 0.000 0.547 220 D N -0.527 119.879 120.400 0.010 0.000 2.103 220 D HA -0.011 4.630 4.640 0.002 0.000 0.199 220 D C 1.590 177.893 176.300 0.004 0.000 0.978 220 D CA 1.743 55.748 54.000 0.009 0.000 0.829 220 D CB -0.059 40.748 40.800 0.012 0.000 0.981 220 D HN 0.469 nan 8.370 nan 0.000 0.464 221 T N -2.346 112.210 114.554 0.004 0.000 2.932 221 T HA 0.307 4.659 4.350 0.002 0.000 0.289 221 T C 0.855 175.554 174.700 -0.001 0.000 1.039 221 T CA -0.871 61.230 62.100 0.001 0.000 1.024 221 T CB 3.081 71.951 68.868 0.003 0.000 1.090 221 T HN -0.148 nan 8.240 nan 0.000 0.496 222 K N 0.494 120.893 120.400 -0.002 0.000 2.059 222 K HA -0.283 4.038 4.320 0.002 0.000 0.212 222 K C 1.984 178.584 176.600 0.000 0.000 1.050 222 K CA 2.029 58.315 56.287 -0.002 0.000 0.927 222 K CB -0.258 32.245 32.500 0.005 0.000 0.714 222 K HN 0.583 nan 8.250 nan 0.000 0.447 223 Q N 0.761 120.563 119.800 0.003 0.000 2.096 223 Q HA -0.180 4.162 4.340 0.002 0.000 0.204 223 Q C 1.897 177.894 176.000 -0.004 0.000 0.982 223 Q CA 2.000 57.803 55.803 0.000 0.000 0.850 223 Q CB -0.183 28.556 28.738 0.002 0.000 0.901 223 Q HN 0.479 nan 8.270 nan 0.000 0.422 224 E N -0.752 119.448 120.200 0.001 0.000 2.077 224 E HA -0.163 4.189 4.350 0.002 0.000 0.193 224 E C 1.613 178.220 176.600 0.011 0.000 0.989 224 E CA 1.557 57.961 56.400 0.007 0.000 0.800 224 E CB 0.114 29.821 29.700 0.012 0.000 0.746 224 E HN 0.370 nan 8.360 nan 0.000 0.452 225 T N 1.191 115.748 114.554 0.004 0.000 2.674 225 T HA -0.151 4.200 4.350 0.002 0.000 0.265 225 T C 1.867 176.550 174.700 -0.027 0.000 1.039 225 T CA 1.182 63.285 62.100 0.006 0.000 1.150 225 T CB -0.291 68.566 68.868 -0.019 0.000 0.864 225 T HN 0.149 nan 8.240 nan 0.000 0.427 226 L N 0.738 121.933 121.223 -0.047 0.000 2.129 226 L HA -0.156 4.185 4.340 0.002 0.000 0.212 226 L C 2.943 179.753 176.870 -0.101 0.000 1.087 226 L CA 1.251 56.036 54.840 -0.092 0.000 0.757 226 L CB -0.639 41.381 42.059 -0.065 0.000 0.896 226 L HN 0.275 nan 8.230 nan 0.000 0.434 227 A N -0.345 122.444 122.820 -0.052 0.000 1.930 227 A HA -0.124 4.197 4.320 0.002 0.000 0.215 227 A C 2.072 179.643 177.584 -0.023 0.000 1.176 227 A CA 1.110 53.123 52.037 -0.041 0.000 0.632 227 A CB -0.354 18.637 19.000 -0.016 0.000 0.819 227 A HN 0.379 nan 8.150 nan 0.000 0.445 228 N N 0.444 119.155 118.700 0.018 0.000 2.084 228 N HA -0.127 4.614 4.740 0.002 0.000 0.190 228 N C 1.796 177.331 175.510 0.042 0.000 1.030 228 N CA 1.705 54.825 53.050 0.116 0.000 0.849 228 N CB -0.508 38.114 38.487 0.224 0.000 1.012 228 N HN 0.240 nan 8.380 nan 0.000 0.423 229 V N 0.721 120.520 119.914 -0.191 0.000 2.295 229 V HA -0.189 3.932 4.120 0.002 0.000 0.246 229 V C 2.563 178.409 176.094 -0.413 0.000 1.049 229 V CA 1.843 63.800 62.300 -0.571 0.000 1.024 229 V CB -0.746 30.759 31.823 -0.530 0.000 0.648 229 V HN 0.336 nan 8.190 nan 0.000 0.447 230 S N -0.059 115.473 115.700 -0.281 0.000 2.368 230 S HA -0.126 4.345 4.470 0.002 0.000 0.225 230 S C 1.939 176.463 174.600 -0.127 0.000 1.030 230 S CA 1.445 59.506 58.200 -0.233 0.000 0.999 230 S CB -0.312 62.782 63.200 -0.177 0.000 0.844 230 S HN 0.614 nan 8.310 nan 0.000 0.459 231 A N 0.319 123.105 122.820 -0.056 0.000 2.235 231 A HA 0.353 4.674 4.320 0.002 0.000 0.208 231 A C 1.343 178.975 177.584 0.079 0.000 1.172 231 A CA 0.757 52.799 52.037 0.008 0.000 0.786 231 A CB -0.689 18.327 19.000 0.026 0.000 0.804 231 A HN 1.174 nan 8.150 nan 0.000 0.479 232 V N 1.150 121.122 119.914 0.097 0.000 5.175 232 V HA -0.222 3.900 4.120 0.002 0.000 0.279 232 V C -0.133 176.244 176.094 0.471 0.000 0.571 232 V CA 1.048 63.538 62.300 0.317 0.000 0.694 232 V CB -2.130 29.884 31.823 0.318 0.000 0.525 232 V HN 0.937 nan 8.190 nan 0.000 1.093 233 N N 2.746 121.696 118.700 0.418 0.000 2.419 233 N HA 0.616 5.357 4.740 0.002 0.000 0.277 233 N C -0.735 174.969 175.510 0.324 0.000 1.006 233 N CA 0.150 53.361 53.050 0.267 0.000 0.923 233 N CB 1.951 40.507 38.487 0.116 0.000 1.140 233 N HN 0.765 nan 8.380 nan 0.000 0.488 234 Y N -1.127 119.122 120.300 -0.085 0.000 2.725 234 Y HA 0.658 5.209 4.550 0.002 0.000 0.333 234 Y C -1.461 174.232 175.900 -0.345 0.000 1.242 234 Y CA -1.098 56.794 58.100 -0.346 0.000 1.059 234 Y CB 1.118 39.087 38.460 -0.818 0.000 1.306 234 Y HN 0.522 nan 8.280 nan 0.000 0.454 235 E N 0.201 120.153 120.200 -0.413 0.000 2.412 235 E HA 0.426 4.777 4.350 0.002 0.000 0.279 235 E C -1.993 174.384 176.600 -0.370 0.000 0.984 235 E CA -0.886 55.223 56.400 -0.486 0.000 0.788 235 E CB 2.191 31.762 29.700 -0.216 0.000 1.277 235 E HN 0.502 nan 8.360 nan 0.000 0.455 236 F N 1.613 121.454 119.950 -0.182 0.000 2.640 236 F HA 0.189 4.717 4.527 0.002 0.000 0.331 236 F C 0.380 176.219 175.800 0.065 0.000 1.200 236 F CA -0.379 57.410 58.000 -0.352 0.000 1.278 236 F CB -0.093 38.598 39.000 -0.514 0.000 1.571 236 F HN 0.212 nan 8.300 nan 0.000 0.576 237 E N 1.072 121.478 120.200 0.344 0.000 2.558 237 E HA -0.119 4.232 4.350 0.002 0.000 0.255 237 E C 0.700 177.521 176.600 0.368 0.000 0.968 237 E CA -0.025 56.571 56.400 0.326 0.000 0.939 237 E CB 0.531 30.439 29.700 0.347 0.000 0.921 237 E HN 0.366 nan 8.360 nan 0.000 0.477 238 D N 3.091 123.622 120.400 0.218 0.000 2.239 238 D HA -0.231 4.410 4.640 0.002 0.000 0.202 238 D C 1.500 177.853 176.300 0.089 0.000 0.993 238 D CA 1.117 55.208 54.000 0.151 0.000 0.874 238 D CB 0.059 40.908 40.800 0.081 0.000 0.922 238 D HN 0.598 nan 8.370 nan 0.000 0.464 239 E N -1.076 119.156 120.200 0.053 0.000 2.160 239 E HA -0.202 4.149 4.350 0.002 0.000 0.195 239 E C 1.114 177.498 176.600 -0.360 0.000 0.991 239 E CA 1.037 57.323 56.400 -0.189 0.000 0.810 239 E CB 0.107 29.615 29.700 -0.320 0.000 0.742 239 E HN 0.425 nan 8.360 nan 0.000 0.466 240 Y N -2.400 117.909 120.300 0.015 0.000 2.581 240 Y HA 0.177 4.729 4.550 0.002 0.000 0.271 240 Y C 0.768 176.436 175.900 -0.386 0.000 1.100 240 Y CA -0.162 57.823 58.100 -0.192 0.000 1.281 240 Y CB 0.482 38.784 38.460 -0.264 0.000 1.237 240 Y HN -0.064 nan 8.280 nan 0.000 0.514 241 F N 0.195 120.222 119.950 0.128 0.000 2.837 241 F HA 0.183 4.711 4.527 0.002 0.000 0.298 241 F C 1.783 177.577 175.800 -0.010 0.000 1.161 241 F CA -0.277 57.739 58.000 0.027 0.000 1.353 241 F CB -0.048 38.973 39.000 0.036 0.000 0.951 241 F HN -0.011 nan 8.300 nan 0.000 0.508 242 S N -0.560 115.192 115.700 0.086 0.000 2.371 242 S HA -0.113 4.358 4.470 0.002 0.000 0.224 242 S C 1.258 175.870 174.600 0.018 0.000 1.029 242 S CA 0.906 59.132 58.200 0.044 0.000 0.978 242 S CB -0.223 62.980 63.200 0.005 0.000 0.833 242 S HN 0.334 nan 8.310 nan 0.000 0.466 243 N N 1.915 120.613 118.700 -0.004 0.000 2.378 243 N HA 0.194 4.935 4.740 0.002 0.000 0.243 243 N C -0.891 174.619 175.510 -0.000 0.000 1.137 243 N CA 0.150 53.195 53.050 -0.008 0.000 0.862 243 N CB 0.554 39.029 38.487 -0.021 0.000 1.116 243 N HN 0.350 nan 8.380 nan 0.000 0.499 244 T N 0.561 115.122 114.554 0.013 0.000 2.758 244 T HA 0.225 4.576 4.350 0.002 0.000 0.285 244 T C 0.701 175.380 174.700 -0.035 0.000 0.981 244 T CA -0.658 61.448 62.100 0.010 0.000 0.965 244 T CB 1.433 70.356 68.868 0.090 0.000 0.927 244 T HN 0.234 nan 8.240 nan 0.000 0.448 245 S N 2.592 118.276 115.700 -0.027 0.000 2.572 245 S HA 0.250 4.722 4.470 0.002 0.000 0.267 245 S C 1.734 176.260 174.600 -0.123 0.000 1.361 245 S CA -0.157 58.023 58.200 -0.034 0.000 1.009 245 S CB 0.410 63.639 63.200 0.048 0.000 0.888 245 S HN 0.802 nan 8.310 nan 0.000 0.553 246 A N 1.494 124.265 122.820 -0.082 0.000 1.929 246 A HA 0.121 4.443 4.320 0.002 0.000 0.216 246 A C 2.226 179.743 177.584 -0.112 0.000 1.176 246 A CA 0.960 52.933 52.037 -0.105 0.000 0.628 246 A CB -0.873 18.101 19.000 -0.043 0.000 0.816 246 A HN 0.833 nan 8.150 nan 0.000 0.444 247 L N -0.746 120.450 121.223 -0.046 0.000 2.083 247 L HA -0.199 4.142 4.340 0.002 0.000 0.209 247 L C 3.112 179.777 176.870 -0.341 0.000 1.083 247 L CA 1.003 55.861 54.840 0.030 0.000 0.752 247 L CB -0.559 41.653 42.059 0.254 0.000 0.899 247 L HN 0.462 nan 8.230 nan 0.000 0.433 248 A N 0.386 122.756 122.820 -0.750 0.000 1.865 248 A HA -0.233 4.089 4.320 0.002 0.000 0.217 248 A C 2.309 179.423 177.584 -0.783 0.000 1.191 248 A CA 1.768 52.957 52.037 -1.414 0.000 0.623 248 A CB -0.368 18.093 19.000 -0.899 0.000 0.826 248 A HN 0.323 nan 8.150 nan 0.000 0.444 249 K N -0.727 119.319 120.400 -0.591 0.000 2.057 249 K HA -0.191 4.130 4.320 0.002 0.000 0.207 249 K C 1.787 178.227 176.600 -0.267 0.000 1.049 249 K CA 1.547 57.421 56.287 -0.688 0.000 0.931 249 K CB -0.281 31.631 32.500 -0.980 0.000 0.714 249 K HN 0.564 nan 8.250 nan 0.000 0.440 250 D N 0.349 120.663 120.400 -0.144 0.000 2.178 250 D HA -0.166 4.475 4.640 0.002 0.000 0.201 250 D C 1.615 177.970 176.300 0.091 0.000 0.980 250 D CA 0.750 54.782 54.000 0.053 0.000 0.842 250 D CB -0.021 40.876 40.800 0.160 0.000 0.948 250 D HN 0.169 nan 8.370 nan 0.000 0.472 251 F N 0.489 120.272 119.950 -0.279 0.000 2.084 251 F HA -0.041 4.487 4.527 0.002 0.000 0.296 251 F C 2.069 177.753 175.800 -0.194 0.000 1.111 251 F CA 1.258 58.985 58.000 -0.454 0.000 1.224 251 F CB -0.111 38.508 39.000 -0.635 0.000 0.991 251 F HN -0.061 nan 8.300 nan 0.000 0.471 252 I N 0.258 120.793 120.570 -0.058 0.000 2.264 252 I HA -0.317 3.854 4.170 0.002 0.000 0.248 252 I C 2.500 178.602 176.117 -0.024 0.000 1.111 252 I CA 1.264 62.548 61.300 -0.028 0.000 1.382 252 I CB -0.520 37.594 38.000 0.190 0.000 1.060 252 I HN 0.147 nan 8.210 nan 0.000 0.418 253 R N 0.700 121.269 120.500 0.114 0.000 2.081 253 R HA -0.109 4.233 4.340 0.002 0.000 0.235 253 R C 2.282 178.614 176.300 0.053 0.000 1.131 253 R CA 1.180 57.381 56.100 0.168 0.000 0.960 253 R CB -0.322 30.104 30.300 0.210 0.000 0.856 253 R HN 0.380 nan 8.270 nan 0.000 0.436 254 R N 0.342 120.839 120.500 -0.006 0.000 2.328 254 R HA 0.001 4.342 4.340 0.002 0.000 0.207 254 R C 1.854 178.103 176.300 -0.084 0.000 1.056 254 R CA 0.622 56.713 56.100 -0.016 0.000 1.016 254 R CB 0.044 30.355 30.300 0.019 0.000 0.872 254 R HN 0.235 nan 8.270 nan 0.000 0.471 255 L N -0.417 120.698 121.223 -0.180 0.000 2.467 255 L HA 0.118 4.459 4.340 0.002 0.000 0.213 255 L C 0.856 177.607 176.870 -0.198 0.000 1.053 255 L CA 0.128 54.849 54.840 -0.198 0.000 0.847 255 L CB 0.217 42.076 42.059 -0.334 0.000 1.075 255 L HN 0.082 nan 8.230 nan 0.000 0.479 256 L N 2.018 123.043 121.223 -0.331 0.000 2.533 256 L HA 0.160 4.501 4.340 0.002 0.000 0.239 256 L C -0.778 176.101 176.870 0.015 0.000 1.376 256 L CA -0.271 54.216 54.840 -0.588 0.000 1.240 256 L CB -0.317 41.269 42.059 -0.789 0.000 1.487 256 L HN -0.044 nan 8.230 nan 0.000 0.419 257 V N 0.489 120.552 119.914 0.249 0.000 2.459 257 V HA 0.144 4.265 4.120 0.002 0.000 0.295 257 V C 1.112 177.427 176.094 0.367 0.000 1.029 257 V CA -0.773 61.699 62.300 0.288 0.000 0.874 257 V CB 2.183 34.105 31.823 0.167 0.000 0.985 257 V HN 0.438 nan 8.190 nan 0.000 0.438 258 K N 2.262 122.810 120.400 0.246 0.000 1.991 258 K HA -0.151 4.171 4.320 0.002 0.000 0.212 258 K C 0.833 177.446 176.600 0.021 0.000 1.049 258 K CA 1.570 57.904 56.287 0.079 0.000 0.932 258 K CB 0.026 32.544 32.500 0.029 0.000 0.717 258 K HN 0.793 nan 8.250 nan 0.000 0.441 259 D N 0.530 120.957 120.400 0.045 0.000 2.346 259 D HA 0.039 4.680 4.640 0.002 0.000 0.260 259 D C -1.927 174.402 176.300 0.049 0.000 1.252 259 D CA -2.055 51.961 54.000 0.027 0.000 0.895 259 D CB 1.454 42.273 40.800 0.031 0.000 1.097 259 D HN 0.005 nan 8.370 nan 0.000 0.489 260 P HA -0.161 nan 4.420 nan 0.000 0.214 260 P C 0.825 178.161 177.300 0.060 0.000 1.163 260 P CA 1.563 64.694 63.100 0.050 0.000 0.889 260 P CB 0.187 31.901 31.700 0.023 0.000 0.790 261 K N -0.502 119.925 120.400 0.045 0.000 2.519 261 K HA -0.108 4.213 4.320 0.002 0.000 0.196 261 K C 1.585 178.218 176.600 0.056 0.000 1.041 261 K CA 0.986 57.303 56.287 0.049 0.000 0.954 261 K CB -0.150 32.373 32.500 0.038 0.000 0.774 261 K HN 0.241 nan 8.250 nan 0.000 0.480 262 K N -0.031 120.405 120.400 0.060 0.000 2.367 262 K HA 0.072 4.393 4.320 0.002 0.000 0.195 262 K C 0.676 177.320 176.600 0.074 0.000 1.060 262 K CA -0.238 56.087 56.287 0.064 0.000 1.022 262 K CB 0.537 33.074 32.500 0.062 0.000 0.894 262 K HN -0.007 nan 8.250 nan 0.000 0.540 263 R N 1.306 121.857 120.500 0.085 0.000 2.694 263 R HA 0.144 4.486 4.340 0.002 0.000 0.268 263 R C -0.012 176.332 176.300 0.073 0.000 1.061 263 R CA -0.032 56.121 56.100 0.089 0.000 1.133 263 R CB 0.501 30.876 30.300 0.125 0.000 1.020 263 R HN -0.012 nan 8.270 nan 0.000 0.475 264 M N 2.743 122.369 119.600 0.044 0.000 2.238 264 M HA 0.005 4.486 4.480 0.002 0.000 0.350 264 M C 0.427 176.769 176.300 0.070 0.000 1.321 264 M CA 0.403 55.729 55.300 0.044 0.000 1.097 264 M CB 1.009 33.597 32.600 -0.020 0.000 1.713 264 M HN 0.753 nan 8.290 nan 0.000 0.455 265 T N 0.226 114.840 114.554 0.100 0.000 2.816 265 T HA 0.186 4.538 4.350 0.002 0.000 0.282 265 T C 0.960 175.747 174.700 0.145 0.000 0.993 265 T CA -0.889 61.293 62.100 0.137 0.000 0.994 265 T CB 0.981 69.934 68.868 0.142 0.000 1.025 265 T HN 0.625 nan 8.240 nan 0.000 0.529 266 I N 0.974 121.656 120.570 0.187 0.000 2.361 266 I HA -0.089 4.083 4.170 0.002 0.000 0.251 266 I C 2.347 178.556 176.117 0.153 0.000 1.133 266 I CA 1.544 62.935 61.300 0.151 0.000 1.413 266 I CB -0.738 37.321 38.000 0.098 0.000 1.073 266 I HN 0.679 nan 8.210 nan 0.000 0.424 267 Q N 0.520 120.432 119.800 0.186 0.000 2.084 267 Q HA -0.186 4.155 4.340 0.002 0.000 0.202 267 Q C 1.942 178.002 176.000 0.100 0.000 0.978 267 Q CA 1.970 57.856 55.803 0.137 0.000 0.844 267 Q CB -0.501 28.344 28.738 0.178 0.000 0.898 267 Q HN 0.487 nan 8.270 nan 0.000 0.426 268 D N -0.288 120.187 120.400 0.126 0.000 2.117 268 D HA -0.144 4.497 4.640 0.002 0.000 0.197 268 D C 2.014 178.437 176.300 0.205 0.000 0.987 268 D CA 1.684 55.769 54.000 0.140 0.000 0.829 268 D CB -0.470 40.409 40.800 0.131 0.000 0.961 268 D HN 0.334 nan 8.370 nan 0.000 0.460 269 S N 0.551 116.381 115.700 0.216 0.000 2.370 269 S HA -0.134 4.337 4.470 0.002 0.000 0.226 269 S C 1.991 176.813 174.600 0.369 0.000 1.033 269 S CA 0.587 59.019 58.200 0.387 0.000 1.011 269 S CB -0.438 62.947 63.200 0.308 0.000 0.852 269 S HN 0.084 nan 8.310 nan 0.000 0.457 270 L N 0.822 122.143 121.223 0.164 0.000 2.191 270 L HA 0.119 4.460 4.340 0.002 0.000 0.212 270 L C 2.458 179.364 176.870 0.059 0.000 1.103 270 L CA 1.609 56.476 54.840 0.045 0.000 0.769 270 L CB -1.453 40.532 42.059 -0.123 0.000 0.908 270 L HN 0.392 nan 8.230 nan 0.000 0.438 271 Q N -1.973 117.890 119.800 0.106 0.000 2.360 271 Q HA 0.026 4.368 4.340 0.002 0.000 0.202 271 Q C 0.587 176.676 176.000 0.147 0.000 0.915 271 Q CA 0.007 55.864 55.803 0.091 0.000 0.943 271 Q CB -0.075 28.704 28.738 0.068 0.000 1.064 271 Q HN 0.334 nan 8.270 nan 0.000 0.511 272 H N 1.297 120.466 119.070 0.164 0.000 2.897 272 H HA -0.011 4.546 4.556 0.002 0.000 0.347 272 H C -1.655 173.765 175.328 0.153 0.000 1.068 272 H CA -1.105 55.078 56.048 0.224 0.000 1.426 272 H CB 1.231 31.273 29.762 0.467 0.000 1.410 272 H HN 0.038 nan 8.280 nan 0.000 0.597 273 P HA -0.178 nan 4.420 nan 0.000 0.219 273 P C 1.534 178.986 177.300 0.253 0.000 1.146 273 P CA 1.088 64.223 63.100 0.058 0.000 0.808 273 P CB -0.150 31.515 31.700 -0.059 0.000 0.779 274 W N 0.984 122.510 121.300 0.375 0.000 2.402 274 W HA -0.060 4.601 4.660 0.002 0.000 0.286 274 W C 1.772 178.243 176.519 -0.081 0.000 1.221 274 W CA 0.963 58.364 57.345 0.094 0.000 1.257 274 W CB -0.381 29.038 29.460 -0.068 0.000 1.120 274 W HN -0.218 nan 8.180 nan 0.000 0.551 275 I N 0.336 120.852 120.570 -0.089 0.000 3.035 275 I HA -0.030 4.141 4.170 0.002 0.000 0.271 275 I C 1.152 177.183 176.117 -0.143 0.000 1.190 275 I CA 0.707 61.841 61.300 -0.277 0.000 1.472 275 I CB -1.379 36.517 38.000 -0.173 0.000 1.116 275 I HN -0.208 nan 8.210 nan 0.000 0.443 276 K N 0.000 120.383 120.400 -0.028 0.000 2.780 276 K HA 0.000 4.321 4.320 0.002 0.000 0.191 276 K CA 0.000 56.273 56.287 -0.024 0.000 0.838 276 K CB 0.000 32.468 32.500 -0.054 0.000 1.064 276 K HN 0.000 nan 8.250 nan 0.000 0.543