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_C 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 0.000 177.338 177.300 0.063 0.000 1.155 2 P CA 0.000 63.111 63.100 0.019 0.000 0.800 2 P CB 0.000 31.707 31.700 0.011 0.000 0.726 3 G N 0.795 109.654 108.800 0.098 0.000 3.189 3 G HA2 0.439 4.399 3.960 0.000 0.000 0.225 3 G HA3 0.439 4.399 3.960 0.000 0.000 0.225 3 G C 0.198 175.190 174.900 0.153 0.000 1.159 3 G CA 0.081 45.280 45.100 0.165 0.000 0.763 3 G HN 0.516 nan 8.290 nan 0.000 0.549 4 I N -0.523 120.116 120.570 0.114 0.000 2.787 4 I HA 0.554 4.724 4.170 0.000 0.000 0.294 4 I C -1.436 174.702 176.117 0.034 0.000 1.365 4 I CA -1.386 59.966 61.300 0.086 0.000 1.029 4 I CB 2.024 40.116 38.000 0.154 0.000 1.313 4 I HN 0.164 nan 8.210 nan 0.000 0.431 5 R N 4.945 125.437 120.500 -0.013 0.000 2.837 5 R HA 0.781 5.121 4.340 0.000 0.000 0.271 5 R C -1.157 175.084 176.300 -0.098 0.000 0.993 5 R CA -0.828 55.248 56.100 -0.040 0.000 0.931 5 R CB 1.951 32.228 30.300 -0.039 0.000 1.206 5 R HN 0.670 nan 8.270 nan 0.000 0.474 6 G N 2.928 111.669 108.800 -0.099 0.000 2.428 6 G HA2 0.429 4.389 3.960 0.000 0.000 0.320 6 G HA3 0.429 4.389 3.960 0.000 0.000 0.320 6 G C -2.468 172.343 174.900 -0.148 0.000 1.098 6 G CA -1.570 43.440 45.100 -0.150 0.000 0.984 6 G HN 0.377 nan 8.290 nan 0.000 0.444 7 P HA 0.077 nan 4.420 nan 0.000 0.271 7 P C 0.982 178.157 177.300 -0.208 0.000 1.233 7 P CA -0.162 62.829 63.100 -0.183 0.000 0.789 7 P CB 1.000 32.573 31.700 -0.213 0.000 0.951 8 S N -1.563 114.023 115.700 -0.191 0.000 2.554 8 S HA 0.229 4.699 4.470 0.000 0.000 0.226 8 S C 0.073 174.515 174.600 -0.264 0.000 0.980 8 S CA -0.186 57.899 58.200 -0.192 0.000 0.939 8 S CB -0.527 62.608 63.200 -0.109 0.000 0.832 8 S HN 0.515 nan 8.310 nan 0.000 0.486 9 E N -0.354 119.642 120.200 -0.339 0.000 2.447 9 E HA 0.438 4.788 4.350 0.000 0.000 0.279 9 E C -1.428 174.943 176.600 -0.381 0.000 1.053 9 E CA -1.028 55.165 56.400 -0.344 0.000 0.840 9 E CB -0.177 29.460 29.700 -0.105 0.000 1.409 9 E HN 0.115 nan 8.360 nan 0.000 0.461 10 Y N 0.295 120.588 120.300 -0.011 0.000 2.720 10 Y HA 0.248 4.798 4.550 0.000 0.000 0.277 10 Y C 1.381 177.270 175.900 -0.017 0.000 1.144 10 Y CA 0.172 58.266 58.100 -0.010 0.000 1.221 10 Y CB 0.631 39.098 38.460 0.012 0.000 1.163 10 Y HN 0.628 nan 8.280 nan 0.000 0.537 11 S N -0.947 114.786 115.700 0.055 0.000 2.496 11 S HA -0.064 4.406 4.470 0.000 0.000 0.224 11 S C 1.042 175.649 174.600 0.011 0.000 0.996 11 S CA 0.490 58.710 58.200 0.032 0.000 0.927 11 S CB 0.011 63.215 63.200 0.007 0.000 0.774 11 S HN 0.541 nan 8.310 nan 0.000 0.524 12 Q N 0.877 120.673 119.800 -0.006 0.000 2.182 12 Q HA 0.286 4.626 4.340 0.000 0.000 0.270 12 Q C -0.834 175.152 176.000 -0.023 0.000 0.861 12 Q CA -0.244 55.547 55.803 -0.021 0.000 1.098 12 Q CB 0.627 29.344 28.738 -0.036 0.000 1.188 12 Q HN 0.497 nan 8.270 nan 0.000 0.464 13 E N 3.044 123.243 120.200 -0.002 0.000 2.392 13 E HA 0.107 4.457 4.350 0.000 0.000 0.264 13 E C -1.981 174.591 176.600 -0.046 0.000 1.024 13 E CA -1.229 55.164 56.400 -0.011 0.000 0.903 13 E CB 0.583 30.295 29.700 0.020 0.000 0.963 13 E HN 0.195 nan 8.360 nan 0.000 0.432 14 P HA 0.194 nan 4.420 nan 0.000 0.273 14 P C -2.465 174.774 177.300 -0.101 0.000 1.250 14 P CA -1.150 61.915 63.100 -0.057 0.000 0.793 14 P CB -0.286 31.398 31.700 -0.026 0.000 1.011 15 P HA 0.355 nan 4.420 nan 0.000 0.277 15 P C -0.580 176.667 177.300 -0.089 0.000 1.240 15 P CA -0.214 62.836 63.100 -0.084 0.000 0.798 15 P CB 0.911 32.582 31.700 -0.049 0.000 0.979 16 R N 0.161 120.608 120.500 -0.090 0.000 2.854 16 R HA 0.405 4.745 4.340 0.000 0.000 0.271 16 R C 0.120 176.488 176.300 0.112 0.000 0.996 16 R CA -0.888 55.210 56.100 -0.003 0.000 0.961 16 R CB 0.195 30.456 30.300 -0.064 0.000 1.182 16 R HN 0.520 nan 8.270 nan 0.000 0.479 17 H N 3.686 122.791 119.070 0.057 0.000 3.034 17 H HA 0.011 4.567 4.556 0.000 0.000 0.324 17 H C -1.424 173.954 175.328 0.083 0.000 1.015 17 H CA -1.434 54.653 56.048 0.064 0.000 1.429 17 H CB 0.944 30.752 29.762 0.076 0.000 1.429 17 H HN 0.365 nan 8.280 nan 0.000 0.585 18 P HA -0.111 nan 4.420 nan 0.000 0.226 18 P C 1.005 178.271 177.300 -0.057 0.000 1.153 18 P CA 1.089 64.229 63.100 0.067 0.000 0.777 18 P CB 0.218 31.963 31.700 0.076 0.000 0.794 19 S N -1.116 114.405 115.700 -0.298 0.000 2.481 19 S HA -0.024 4.446 4.470 0.000 0.000 0.231 19 S C 0.966 175.523 174.600 -0.072 0.000 0.996 19 S CA 0.004 58.060 58.200 -0.240 0.000 0.942 19 S CB -0.998 61.958 63.200 -0.406 0.000 0.768 19 S HN -0.023 nan 8.310 nan 0.000 0.520 20 L N 2.817 124.044 121.223 0.007 0.000 2.499 20 L HA 0.199 4.539 4.340 0.000 0.000 0.273 20 L C 0.516 177.433 176.870 0.079 0.000 1.195 20 L CA 0.380 55.282 54.840 0.103 0.000 0.882 20 L CB 0.050 42.247 42.059 0.230 0.000 1.133 20 L HN 0.216 nan 8.230 nan 0.000 0.483 21 K N 3.429 123.866 120.400 0.061 0.000 2.312 21 K HA 0.292 4.612 4.320 0.000 0.000 0.287 21 K C -1.121 175.460 176.600 -0.032 0.000 1.062 21 K CA -0.478 55.822 56.287 0.021 0.000 0.934 21 K CB 0.581 33.091 32.500 0.017 0.000 1.027 21 K HN 0.384 nan 8.250 nan 0.000 0.478 22 V N 5.559 125.434 119.914 -0.065 0.000 2.383 22 V HA 0.091 4.211 4.120 0.000 0.000 0.275 22 V C 0.708 176.659 176.094 -0.239 0.000 1.036 22 V CA -0.566 61.624 62.300 -0.184 0.000 0.889 22 V CB 1.223 33.001 31.823 -0.075 0.000 0.985 22 V HN 0.835 nan 8.190 nan 0.000 0.459 23 N N 2.891 121.356 118.700 -0.391 0.000 2.414 23 N HA 0.263 5.003 4.740 0.000 0.000 0.177 23 N C 0.320 175.617 175.510 -0.354 0.000 1.062 23 N CA 0.650 53.450 53.050 -0.417 0.000 0.890 23 N CB 1.171 39.214 38.487 -0.740 0.000 1.070 23 N HN 0.732 nan 8.380 nan 0.000 0.454 24 A N 0.152 122.748 122.820 -0.374 0.000 2.459 24 A HA 0.383 4.703 4.320 0.000 0.000 0.296 24 A C 0.539 177.988 177.584 -0.224 0.000 1.039 24 A CA -0.564 51.327 52.037 -0.243 0.000 0.698 24 A CB 1.985 20.869 19.000 -0.192 0.000 1.261 24 A HN -0.049 nan 8.150 nan 0.000 0.405 25 K N 0.689 121.028 120.400 -0.102 0.000 2.098 25 K HA 0.074 4.394 4.320 0.000 0.000 0.203 25 K C -0.156 176.439 176.600 -0.008 0.000 1.051 25 K CA 1.311 57.625 56.287 0.044 0.000 0.957 25 K CB 0.114 32.631 32.500 0.027 0.000 0.738 25 K HN 0.750 nan 8.250 nan 0.000 0.447 26 E N 1.581 121.658 120.200 -0.206 0.000 2.343 26 E HA 0.223 4.573 4.350 0.000 0.000 0.260 26 E C -2.566 173.774 176.600 -0.434 0.000 0.908 26 E CA -1.946 54.105 56.400 -0.580 0.000 0.814 26 E CB 1.914 31.085 29.700 -0.880 0.000 1.302 26 E HN 0.152 nan 8.360 nan 0.000 0.408 27 P HA 0.072 nan 4.420 nan 0.000 0.272 27 P C -0.592 176.751 177.300 0.071 0.000 1.240 27 P CA -0.409 62.677 63.100 -0.023 0.000 0.791 27 P CB 0.543 32.404 31.700 0.268 0.000 0.978 28 F N 2.092 122.063 119.950 0.034 0.000 2.471 28 F HA 0.223 4.750 4.527 0.000 0.000 0.365 28 F C 0.230 176.092 175.800 0.103 0.000 1.095 28 F CA 0.202 58.231 58.000 0.048 0.000 1.174 28 F CB -0.076 38.971 39.000 0.078 0.000 1.105 28 F HN 0.117 nan 8.300 nan 0.000 0.535 29 N N 5.367 123.754 118.700 -0.521 0.000 2.549 29 N HA 0.637 5.377 4.740 0.000 0.000 0.281 29 N C -1.401 173.752 175.510 -0.595 0.000 1.084 29 N CA -0.391 52.482 53.050 -0.295 0.000 0.862 29 N CB 1.796 40.179 38.487 -0.173 0.000 1.333 29 N HN 0.630 nan 8.380 nan 0.000 0.523 30 A N 1.679 124.354 122.820 -0.242 0.000 2.609 30 A HA 0.748 5.068 4.320 0.000 0.000 0.291 30 A C -1.386 176.406 177.584 0.345 0.000 1.096 30 A CA -0.720 51.226 52.037 -0.153 0.000 0.684 30 A CB 2.000 20.768 19.000 -0.387 0.000 1.282 30 A HN 0.596 nan 8.150 nan 0.000 0.412 31 E N 0.691 121.057 120.200 0.276 0.000 2.366 31 E HA 0.641 4.991 4.350 0.000 0.000 0.278 31 E C -3.141 173.585 176.600 0.209 0.000 0.923 31 E CA -2.033 54.571 56.400 0.338 0.000 0.761 31 E CB 2.693 32.628 29.700 0.392 0.000 1.231 31 E HN 0.367 nan 8.360 nan 0.000 0.443 32 P HA 0.173 nan 4.420 nan 0.000 0.272 32 P C -2.426 174.939 177.300 0.109 0.000 1.240 32 P CA -1.445 61.736 63.100 0.136 0.000 0.791 32 P CB -0.401 31.379 31.700 0.133 0.000 0.978 33 P HA 0.123 nan 4.420 nan 0.000 0.271 33 P C 1.179 178.526 177.300 0.078 0.000 1.226 33 P CA -0.002 63.138 63.100 0.066 0.000 0.765 33 P CB 0.381 32.104 31.700 0.038 0.000 0.835 34 R N 3.376 123.930 120.500 0.091 0.000 2.311 34 R HA -0.302 4.038 4.340 0.000 0.000 0.255 34 R C 1.869 178.209 176.300 0.066 0.000 1.101 34 R CA 3.007 59.165 56.100 0.097 0.000 0.948 34 R CB -0.913 29.441 30.300 0.090 0.000 0.943 34 R HN 0.620 nan 8.270 nan 0.000 0.448 35 S N -1.305 114.422 115.700 0.045 0.000 2.481 35 S HA 0.027 4.497 4.470 0.000 0.000 0.231 35 S C 1.761 176.377 174.600 0.027 0.000 0.996 35 S CA 0.772 58.986 58.200 0.023 0.000 0.942 35 S CB 0.328 63.538 63.200 0.017 0.000 0.768 35 S HN 0.524 nan 8.310 nan 0.000 0.520 36 A N 1.000 123.848 122.820 0.047 0.000 2.115 36 A HA 0.471 4.791 4.320 0.000 0.000 0.211 36 A C 1.886 179.518 177.584 0.080 0.000 1.169 36 A CA -0.084 51.987 52.037 0.057 0.000 0.787 36 A CB -0.462 18.576 19.000 0.063 0.000 0.858 36 A HN 0.449 nan 8.150 nan 0.000 0.474 37 L N -0.383 120.898 121.223 0.096 0.000 2.081 37 L HA -0.128 4.212 4.340 0.000 0.000 0.212 37 L C 1.580 178.550 176.870 0.166 0.000 1.080 37 L CA 1.675 56.605 54.840 0.150 0.000 0.754 37 L CB 0.028 42.190 42.059 0.171 0.000 0.893 37 L HN 0.261 nan 8.230 nan 0.000 0.433 38 V N -1.593 118.345 119.914 0.039 0.000 3.276 38 V HA 0.068 4.188 4.120 0.000 0.000 0.319 38 V C 1.773 177.829 176.094 -0.062 0.000 1.427 38 V CA 0.387 62.628 62.300 -0.099 0.000 1.102 38 V CB 0.895 32.613 31.823 -0.176 0.000 1.020 38 V HN 0.294 nan 8.190 nan 0.000 0.456 39 S N 0.699 116.405 115.700 0.011 0.000 2.461 39 S HA 0.061 4.531 4.470 0.000 0.000 0.228 39 S C 0.820 175.444 174.600 0.040 0.000 1.005 39 S CA 0.707 58.917 58.200 0.016 0.000 0.942 39 S CB 0.097 63.317 63.200 0.032 0.000 0.776 39 S HN 0.710 nan 8.310 nan 0.000 0.514 40 S N -0.331 115.419 115.700 0.084 0.000 2.546 40 S HA 0.511 4.981 4.470 0.000 0.000 0.274 40 S C 0.019 174.761 174.600 0.237 0.000 1.121 40 S CA -0.806 57.472 58.200 0.132 0.000 0.887 40 S CB 1.023 64.294 63.200 0.118 0.000 1.094 40 S HN 0.137 nan 8.310 nan 0.000 0.474 41 Y N 3.083 123.458 120.300 0.126 0.000 2.181 41 Y HA 0.135 4.685 4.550 0.000 0.000 0.288 41 Y C 0.501 176.643 175.900 0.403 0.000 1.146 41 Y CA 1.169 59.413 58.100 0.239 0.000 1.164 41 Y CB -0.259 38.292 38.460 0.153 0.000 0.982 41 Y HN 0.512 nan 8.280 nan 0.000 0.515 42 V N 2.492 122.476 119.914 0.117 0.000 2.364 42 V HA 0.154 4.274 4.120 0.000 0.000 0.272 42 V C 0.065 176.177 176.094 0.030 0.000 1.036 42 V CA -0.557 61.709 62.300 -0.057 0.000 0.880 42 V CB 0.839 32.635 31.823 -0.045 0.000 0.991 42 V HN 0.175 nan 8.190 nan 0.000 0.460 43 T N 8.987 123.537 114.554 -0.007 0.000 2.834 43 T HA 0.239 4.589 4.350 0.000 0.000 0.298 43 T C -2.368 172.370 174.700 0.063 0.000 0.966 43 T CA -0.641 61.488 62.100 0.048 0.000 1.141 43 T CB 0.834 69.660 68.868 -0.070 0.000 0.905 43 T HN 0.459 nan 8.240 nan 0.000 0.535 44 P HA 0.197 nan 4.420 nan 0.000 0.275 44 P C 1.077 178.391 177.300 0.023 0.000 1.227 44 P CA -0.474 62.635 63.100 0.016 0.000 0.781 44 P CB 0.601 32.317 31.700 0.026 0.000 0.906 45 V N 1.962 121.821 119.914 -0.092 0.000 2.317 45 V HA -0.310 3.810 4.120 0.000 0.000 0.251 45 V C 1.606 177.649 176.094 -0.086 0.000 1.065 45 V CA 2.252 64.429 62.300 -0.205 0.000 1.049 45 V CB -1.079 30.568 31.823 -0.293 0.000 0.651 45 V HN 0.569 nan 8.190 nan 0.000 0.450 46 D N -0.157 120.223 120.400 -0.033 0.000 2.172 46 D HA -0.160 4.480 4.640 0.000 0.000 0.196 46 D C 1.784 178.190 176.300 0.177 0.000 0.999 46 D CA 1.440 55.459 54.000 0.032 0.000 0.856 46 D CB -0.168 40.614 40.800 -0.030 0.000 0.934 46 D HN 0.402 nan 8.370 nan 0.000 0.453 47 L N -1.182 120.152 121.223 0.185 0.000 2.640 47 L HA 0.173 4.513 4.340 0.000 0.000 0.230 47 L C 0.345 177.362 176.870 0.246 0.000 1.123 47 L CA -0.502 54.469 54.840 0.219 0.000 0.900 47 L CB 0.189 42.354 42.059 0.175 0.000 1.146 47 L HN -0.087 nan 8.230 nan 0.000 0.484 48 F N 1.515 121.510 119.950 0.075 0.000 2.456 48 F HA 0.154 4.681 4.527 0.000 0.000 0.358 48 F C 0.733 176.673 175.800 0.233 0.000 1.095 48 F CA -1.135 56.930 58.000 0.110 0.000 1.216 48 F CB 0.298 39.284 39.000 -0.022 0.000 1.125 48 F HN -0.004 nan 8.300 nan 0.000 0.549 49 Y N 3.041 123.476 120.300 0.225 0.000 2.426 49 Y HA 0.384 4.934 4.550 0.000 0.000 0.344 49 Y C -0.825 175.299 175.900 0.372 0.000 1.256 49 Y CA -0.973 57.274 58.100 0.245 0.000 1.451 49 Y CB 0.461 38.949 38.460 0.046 0.000 1.342 49 Y HN 0.518 nan 8.280 nan 0.000 0.600 50 K N 3.047 123.578 120.400 0.218 0.000 2.463 50 K HA 0.430 4.750 4.320 0.000 0.000 0.255 50 K C -1.214 175.499 176.600 0.188 0.000 0.942 50 K CA -0.857 55.496 56.287 0.111 0.000 0.814 50 K CB 1.372 34.113 32.500 0.402 0.000 1.122 50 K HN 0.578 nan 8.250 nan 0.000 0.425 51 R N 3.494 123.988 120.500 -0.011 0.000 2.502 51 R HA 0.425 4.765 4.340 0.000 0.000 0.298 51 R C -1.559 174.731 176.300 -0.016 0.000 1.018 51 R CA -0.421 55.763 56.100 0.139 0.000 0.899 51 R CB 0.847 31.246 30.300 0.165 0.000 1.181 51 R HN 0.795 nan 8.270 nan 0.000 0.444 52 N N 2.514 121.278 118.700 0.107 0.000 2.287 52 N HA 0.214 4.954 4.740 0.000 0.000 0.289 52 N C -0.189 175.458 175.510 0.228 0.000 1.066 52 N CA -0.586 52.538 53.050 0.123 0.000 0.841 52 N CB 1.625 40.278 38.487 0.276 0.000 1.599 52 N HN 0.511 nan 8.380 nan 0.000 0.476 53 H N 0.038 119.158 119.070 0.084 0.000 2.575 53 H HA 0.380 4.936 4.556 0.000 0.000 0.267 53 H C 0.921 176.365 175.328 0.194 0.000 0.966 53 H CA 0.131 56.246 56.048 0.112 0.000 1.165 53 H CB 0.689 30.468 29.762 0.027 0.000 1.433 53 H HN 0.714 nan 8.280 nan 0.000 0.544 54 G N -0.561 108.440 108.800 0.336 0.000 2.645 54 G HA2 0.382 4.342 3.960 0.000 0.000 0.292 54 G HA3 0.382 4.342 3.960 0.000 0.000 0.292 54 G C -2.926 172.118 174.900 0.239 0.000 1.415 54 G CA -1.387 43.877 45.100 0.274 0.000 0.785 54 G HN -0.223 nan 8.290 nan 0.000 0.483 55 P HA 0.256 nan 4.420 nan 0.000 0.269 55 P C -0.036 177.126 177.300 -0.229 0.000 1.209 55 P CA -0.317 62.689 63.100 -0.156 0.000 0.776 55 P CB 0.607 31.967 31.700 -0.568 0.000 0.876 56 I N 4.036 124.474 120.570 -0.221 0.000 2.452 56 I HA 0.149 4.319 4.170 0.000 0.000 0.287 56 I C -1.984 173.779 176.117 -0.590 0.000 1.079 56 I CA -2.754 58.251 61.300 -0.492 0.000 1.387 56 I CB -0.252 37.658 38.000 -0.149 0.000 1.404 56 I HN 0.141 nan 8.210 nan 0.000 0.522 57 P HA 0.092 nan 4.420 nan 0.000 0.265 57 P C -0.342 176.744 177.300 -0.358 0.000 1.187 57 P CA 0.155 62.865 63.100 -0.651 0.000 0.766 57 P CB 0.666 31.870 31.700 -0.828 0.000 0.820 58 I N 3.164 123.621 120.570 -0.188 0.000 2.436 58 I HA 0.283 4.453 4.170 0.000 0.000 0.289 58 I C -1.113 175.001 176.117 -0.004 0.000 1.010 58 I CA -0.784 60.480 61.300 -0.060 0.000 1.098 58 I CB 1.587 39.556 38.000 -0.053 0.000 1.266 58 I HN -0.073 nan 8.210 nan 0.000 0.434 59 V N 8.353 128.314 119.914 0.079 0.000 2.364 59 V HA 0.204 4.324 4.120 0.000 0.000 0.272 59 V C 0.797 176.962 176.094 0.118 0.000 1.036 59 V CA -0.144 62.220 62.300 0.107 0.000 0.880 59 V CB 0.992 32.915 31.823 0.167 0.000 0.991 59 V HN 0.883 nan 8.190 nan 0.000 0.460 60 D N 3.045 123.500 120.400 0.092 0.000 2.240 60 D HA -0.067 4.573 4.640 0.000 0.000 0.206 60 D C 0.241 176.637 176.300 0.160 0.000 0.963 60 D CA 0.544 54.586 54.000 0.069 0.000 0.863 60 D CB 0.448 41.241 40.800 -0.012 0.000 0.973 60 D HN 0.533 nan 8.370 nan 0.000 0.501 61 H N 0.138 119.253 119.070 0.076 0.000 3.108 61 H HA 0.199 4.755 4.556 0.000 0.000 0.301 61 H C 0.473 175.866 175.328 0.108 0.000 1.139 61 H CA -0.899 55.199 56.048 0.083 0.000 1.552 61 H CB 1.195 31.001 29.762 0.073 0.000 1.663 61 H HN -0.079 nan 8.280 nan 0.000 0.517 62 L N 2.150 123.477 121.223 0.172 0.000 2.013 62 L HA -0.116 4.224 4.340 0.000 0.000 0.212 62 L C 0.247 177.194 176.870 0.129 0.000 1.073 62 L CA 1.838 56.753 54.840 0.125 0.000 0.753 62 L CB -0.248 41.890 42.059 0.132 0.000 0.890 62 L HN 0.597 nan 8.230 nan 0.000 0.432 63 Q N -0.752 119.078 119.800 0.050 0.000 2.327 63 Q HA 0.388 4.728 4.340 0.000 0.000 0.254 63 Q C 1.105 177.185 176.000 0.134 0.000 0.952 63 Q CA 0.800 56.641 55.803 0.064 0.000 0.884 63 Q CB 0.760 29.466 28.738 -0.054 0.000 1.224 63 Q HN 0.425 nan 8.270 nan 0.000 0.422 64 S N 0.109 115.987 115.700 0.296 0.000 2.044 64 S HA -0.263 4.207 4.470 0.000 0.000 0.248 64 S C -0.112 174.658 174.600 0.283 0.000 1.146 64 S CA 0.543 58.968 58.200 0.374 0.000 1.370 64 S CB -1.939 61.406 63.200 0.241 0.000 1.698 64 S HN 0.724 nan 8.310 nan 0.000 0.578 65 Y N 4.286 124.675 120.300 0.148 0.000 2.511 65 Y HA 0.515 5.065 4.550 0.000 0.000 0.332 65 Y C 0.225 176.061 175.900 -0.106 0.000 1.177 65 Y CA 0.819 58.926 58.100 0.012 0.000 1.422 65 Y CB 0.888 39.326 38.460 -0.038 0.000 1.271 65 Y HN 0.866 nan 8.280 nan 0.000 0.550 66 S N 4.097 119.085 115.700 -1.188 0.000 2.570 66 S HA 0.698 5.168 4.470 0.000 0.000 0.270 66 S C -1.745 172.227 174.600 -1.047 0.000 1.149 66 S CA -1.111 56.401 58.200 -1.147 0.000 0.837 66 S CB 1.122 63.563 63.200 -1.264 0.000 1.124 66 S HN 0.555 nan 8.310 nan 0.000 0.465 67 V N 1.949 121.509 119.914 -0.590 0.000 2.439 67 V HA 0.518 4.638 4.120 0.000 0.000 0.282 67 V C 0.060 176.012 176.094 -0.237 0.000 1.039 67 V CA -0.407 61.722 62.300 -0.285 0.000 0.913 67 V CB 1.391 33.168 31.823 -0.077 0.000 0.983 67 V HN 1.007 nan 8.190 nan 0.000 0.460 68 T N 6.495 120.945 114.554 -0.173 0.000 2.744 68 T HA 0.529 4.879 4.350 0.000 0.000 0.291 68 T C -0.187 174.467 174.700 -0.076 0.000 0.957 68 T CA -0.208 61.813 62.100 -0.132 0.000 1.002 68 T CB 0.567 69.366 68.868 -0.115 0.000 0.919 68 T HN 0.346 nan 8.240 nan 0.000 0.468 69 L N 4.584 125.770 121.223 -0.063 0.000 2.268 69 L HA 0.362 4.702 4.340 0.000 0.000 0.289 69 L C 0.806 177.651 176.870 -0.042 0.000 1.064 69 L CA 0.011 54.825 54.840 -0.043 0.000 0.824 69 L CB 0.223 42.265 42.059 -0.028 0.000 1.202 69 L HN 0.752 nan 8.230 nan 0.000 0.433 70 T N 0.399 114.926 114.554 -0.045 0.000 2.718 70 T HA 0.882 5.232 4.350 0.000 0.000 0.267 70 T C 0.411 175.086 174.700 -0.041 0.000 0.957 70 T CA -0.187 61.889 62.100 -0.040 0.000 1.025 70 T CB 1.520 70.364 68.868 -0.040 0.000 1.355 70 T HN 0.812 nan 8.240 nan 0.000 0.572 71 G N 0.283 109.062 108.800 -0.035 0.000 2.553 71 G HA2 -0.119 3.841 3.960 0.000 0.000 0.242 71 G HA3 -0.119 3.841 3.960 0.000 0.000 0.242 71 G C -0.427 174.457 174.900 -0.026 0.000 1.277 71 G CA -0.498 44.582 45.100 -0.033 0.000 0.910 71 G HN 0.773 nan 8.290 nan 0.000 0.576 72 L N 0.348 121.556 121.223 -0.024 0.000 3.864 72 L HA 0.410 4.750 4.340 0.000 0.000 0.244 72 L C 0.663 177.522 176.870 -0.018 0.000 1.511 72 L CA 0.861 55.690 54.840 -0.018 0.000 1.053 72 L CB -1.694 40.357 42.059 -0.014 0.000 1.460 72 L HN 0.527 nan 8.230 nan 0.000 0.447 73 I N -1.196 119.364 120.570 -0.017 0.000 2.647 73 I HA 0.203 4.373 4.170 0.000 0.000 0.295 73 I C 1.068 177.179 176.117 -0.011 0.000 1.078 73 I CA -0.350 60.941 61.300 -0.015 0.000 1.048 73 I CB 1.992 39.981 38.000 -0.019 0.000 1.239 73 I HN 0.189 nan 8.210 nan 0.000 0.421 74 Q N 3.842 123.638 119.800 -0.007 0.000 1.985 74 Q HA -0.068 4.272 4.340 0.000 0.000 0.207 74 Q C -0.133 175.865 176.000 -0.004 0.000 0.996 74 Q CA 2.122 57.922 55.803 -0.005 0.000 0.851 74 Q CB -0.069 28.668 28.738 -0.002 0.000 0.921 74 Q HN 0.685 nan 8.270 nan 0.000 0.418 75 N N 0.363 119.061 118.700 -0.004 0.000 2.776 75 N HA 0.278 5.018 4.740 0.000 0.000 0.245 75 N C -2.758 172.749 175.510 -0.005 0.000 1.121 75 N CA -1.396 51.652 53.050 -0.002 0.000 0.852 75 N CB 1.588 40.076 38.487 0.002 0.000 1.142 75 N HN 0.041 nan 8.380 nan 0.000 0.514 76 P HA -0.082 nan 4.420 nan 0.000 0.243 76 P C 0.003 177.294 177.300 -0.015 0.000 1.134 76 P CA 0.380 63.471 63.100 -0.016 0.000 1.109 76 P CB 0.095 31.784 31.700 -0.019 0.000 1.140 77 R N 2.950 123.442 120.500 -0.014 0.000 2.652 77 R HA 0.400 4.741 4.340 0.000 0.000 0.272 77 R C 0.261 176.539 176.300 -0.037 0.000 1.162 77 R CA -0.361 55.733 56.100 -0.010 0.000 1.199 77 R CB 0.624 30.924 30.300 0.000 0.000 1.166 77 R HN 0.241 nan 8.270 nan 0.000 0.597 78 K N 1.414 121.788 120.400 -0.043 0.000 2.615 78 K HA 0.291 4.611 4.320 0.000 0.000 0.249 78 K C -1.542 174.956 176.600 -0.169 0.000 0.977 78 K CA -0.358 55.847 56.287 -0.137 0.000 0.833 78 K CB 0.958 33.363 32.500 -0.158 0.000 1.208 78 K HN 0.381 nan 8.250 nan 0.000 0.443 79 L N 5.689 126.779 121.223 -0.222 0.000 2.280 79 L HA 0.473 4.813 4.340 0.000 0.000 0.287 79 L C -0.652 176.074 176.870 -0.241 0.000 1.023 79 L CA -0.872 53.897 54.840 -0.119 0.000 0.819 79 L CB 0.564 42.600 42.059 -0.038 0.000 1.212 79 L HN 0.579 nan 8.230 nan 0.000 0.420 80 F N 2.623 122.553 119.950 -0.033 0.000 2.370 80 F HA 0.174 4.701 4.527 0.000 0.000 0.319 80 F C 1.381 177.191 175.800 0.015 0.000 1.129 80 F CA -0.374 57.613 58.000 -0.022 0.000 1.109 80 F CB 0.632 39.620 39.000 -0.020 0.000 1.262 80 F HN 0.338 nan 8.300 nan 0.000 0.534 81 I N 1.346 122.065 120.570 0.248 0.000 2.286 81 I HA -0.248 3.922 4.170 0.000 0.000 0.248 81 I C 2.268 178.394 176.117 0.015 0.000 1.115 81 I CA 1.511 62.885 61.300 0.123 0.000 1.392 81 I CB -0.659 37.407 38.000 0.111 0.000 1.065 81 I HN 0.666 nan 8.210 nan 0.000 0.418 82 K N 0.635 121.071 120.400 0.061 0.000 2.044 82 K HA -0.245 4.075 4.320 0.000 0.000 0.210 82 K C 1.680 178.284 176.600 0.007 0.000 1.049 82 K CA 2.095 58.387 56.287 0.009 0.000 0.927 82 K CB -0.065 32.446 32.500 0.018 0.000 0.713 82 K HN 0.288 nan 8.250 nan 0.000 0.443 83 D N 0.577 121.017 120.400 0.067 0.000 2.117 83 D HA -0.149 4.491 4.640 0.000 0.000 0.197 83 D C 1.960 178.287 176.300 0.045 0.000 0.987 83 D CA 0.955 54.995 54.000 0.067 0.000 0.829 83 D CB -0.028 40.842 40.800 0.117 0.000 0.961 83 D HN 0.243 nan 8.370 nan 0.000 0.460 84 I N 0.761 121.351 120.570 0.033 0.000 2.252 84 I HA -0.155 4.015 4.170 0.000 0.000 0.245 84 I C 2.273 178.391 176.117 0.001 0.000 1.102 84 I CA 0.868 62.196 61.300 0.046 0.000 1.385 84 I CB -0.651 37.389 38.000 0.067 0.000 1.064 84 I HN -0.044 nan 8.210 nan 0.000 0.414 85 R N 0.833 121.219 120.500 -0.189 0.000 2.237 85 R HA -0.082 4.258 4.340 0.000 0.000 0.219 85 R C 2.229 178.504 176.300 -0.042 0.000 1.080 85 R CA 1.395 57.333 56.100 -0.270 0.000 0.995 85 R CB -0.119 29.961 30.300 -0.367 0.000 0.875 85 R HN 0.461 nan 8.270 nan 0.000 0.462 86 S N -0.442 115.253 115.700 -0.008 0.000 2.528 86 S HA 0.078 4.548 4.470 0.000 0.000 0.219 86 S C 0.762 175.390 174.600 0.047 0.000 0.985 86 S CA -0.201 58.010 58.200 0.019 0.000 0.914 86 S CB 0.125 63.333 63.200 0.013 0.000 0.776 86 S HN -0.044 nan 8.310 nan 0.000 0.526 87 L N 2.748 124.016 121.223 0.075 0.000 2.472 87 L HA 0.442 4.782 4.340 0.000 0.000 0.260 87 L C -2.336 174.599 176.870 0.108 0.000 1.209 87 L CA -2.096 52.804 54.840 0.100 0.000 0.817 87 L CB -0.638 41.498 42.059 0.129 0.000 1.106 87 L HN 0.041 nan 8.230 nan 0.000 0.479 88 P HA 0.061 nan 4.420 nan 0.000 0.262 88 P C -0.786 176.538 177.300 0.041 0.000 1.199 88 P CA -0.110 63.010 63.100 0.033 0.000 0.763 88 P CB 0.196 31.922 31.700 0.043 0.000 0.790 89 K N 3.698 124.080 120.400 -0.030 0.000 2.322 89 K HA 0.206 4.526 4.320 0.000 0.000 0.283 89 K C -1.026 175.431 176.600 -0.237 0.000 1.042 89 K CA -0.021 56.269 56.287 0.005 0.000 0.958 89 K CB 0.125 32.663 32.500 0.062 0.000 0.984 89 K HN 0.313 nan 8.250 nan 0.000 0.473 90 Y N 2.137 122.457 120.300 0.032 0.000 2.485 90 Y HA 0.292 4.842 4.550 0.000 0.000 0.345 90 Y C -0.332 175.574 175.900 0.011 0.000 0.998 90 Y CA -0.814 57.304 58.100 0.029 0.000 1.059 90 Y CB 2.223 40.703 38.460 0.034 0.000 1.234 90 Y HN 0.613 nan 8.280 nan 0.000 0.461 91 N N 1.263 120.081 118.700 0.197 0.000 2.443 91 N HA 0.578 5.318 4.740 0.000 0.000 0.269 91 N C -1.797 173.823 175.510 0.183 0.000 0.985 91 N CA -0.460 52.671 53.050 0.135 0.000 0.921 91 N CB 1.543 40.078 38.487 0.080 0.000 1.195 91 N HN 0.184 nan 8.380 nan 0.000 0.492 92 V N 1.941 121.972 119.914 0.195 0.000 2.448 92 V HA 0.352 4.472 4.120 0.000 0.000 0.295 92 V C 0.131 176.387 176.094 0.269 0.000 1.025 92 V CA -0.640 61.805 62.300 0.242 0.000 0.859 92 V CB 1.759 33.703 31.823 0.203 0.000 0.988 92 V HN 0.572 nan 8.190 nan 0.000 0.431 93 T N 4.572 119.286 114.554 0.267 0.000 2.749 93 T HA 0.693 5.043 4.350 0.000 0.000 0.295 93 T C 0.034 174.931 174.700 0.330 0.000 0.936 93 T CA -0.082 62.148 62.100 0.216 0.000 1.060 93 T CB 1.026 70.012 68.868 0.197 0.000 0.904 93 T HN 1.035 nan 8.240 nan 0.000 0.500 94 A N 3.002 126.016 122.820 0.323 0.000 2.513 94 A HA 0.633 4.953 4.320 0.000 0.000 0.296 94 A C -0.099 177.666 177.584 0.302 0.000 1.052 94 A CA -0.852 51.408 52.037 0.372 0.000 0.714 94 A CB 1.316 20.492 19.000 0.293 0.000 1.279 94 A HN 0.596 nan 8.150 nan 0.000 0.397 95 T N 2.991 117.642 114.554 0.162 0.000 2.806 95 T HA 0.500 4.850 4.350 0.000 0.000 0.290 95 T C -0.125 174.619 174.700 0.073 0.000 0.966 95 T CA 0.063 62.153 62.100 -0.016 0.000 1.060 95 T CB 0.153 68.918 68.868 -0.171 0.000 0.927 95 T HN 0.433 nan 8.240 nan 0.000 0.485 96 L N 3.961 125.236 121.223 0.086 0.000 2.272 96 L HA 0.462 4.802 4.340 0.000 0.000 0.289 96 L C 0.279 177.100 176.870 -0.081 0.000 1.032 96 L CA -0.454 54.430 54.840 0.073 0.000 0.810 96 L CB 1.243 43.467 42.059 0.275 0.000 1.205 96 L HN 0.523 nan 8.230 nan 0.000 0.422 97 Q N 3.046 122.686 119.800 -0.266 0.000 2.330 97 Q HA 0.253 4.593 4.340 0.000 0.000 0.269 97 Q C -1.141 174.573 176.000 -0.477 0.000 1.022 97 Q CA -0.600 54.914 55.803 -0.482 0.000 0.796 97 Q CB 2.554 30.918 28.738 -0.625 0.000 1.271 97 Q HN 0.751 nan 8.270 nan 0.000 0.450 98 C N 2.976 121.942 119.300 -0.557 0.000 2.593 98 C HA 0.485 4.945 4.460 0.000 0.000 0.409 98 C C 1.740 176.484 174.990 -0.410 0.000 1.304 98 C CA 0.376 59.120 59.018 -0.456 0.000 2.007 98 C CB -0.215 27.127 27.740 -0.663 0.000 2.614 98 C HN 0.988 nan 8.230 nan 0.000 0.585 99 A N 4.132 126.811 122.820 -0.235 0.000 2.070 99 A HA 0.086 4.406 4.320 0.000 0.000 0.220 99 A C 2.070 179.609 177.584 -0.075 0.000 1.159 99 A CA 1.802 53.775 52.037 -0.106 0.000 0.656 99 A CB -0.763 18.304 19.000 0.111 0.000 0.800 99 A HN 1.313 nan 8.150 nan 0.000 0.453 100 G N -0.428 108.294 108.800 -0.129 0.000 2.650 100 G HA2 -0.052 3.908 3.960 0.000 0.000 0.214 100 G HA3 -0.052 3.908 3.960 0.000 0.000 0.214 100 G C 0.656 175.400 174.900 -0.260 0.000 1.136 100 G CA 0.179 45.200 45.100 -0.130 0.000 0.789 100 G HN 0.511 nan 8.290 nan 0.000 0.536 101 N N 0.997 119.447 118.700 -0.417 0.000 2.219 101 N HA -0.088 4.652 4.740 0.000 0.000 0.263 101 N C 1.051 176.518 175.510 -0.073 0.000 1.269 101 N CA 0.396 53.271 53.050 -0.292 0.000 0.831 101 N CB -0.028 38.273 38.487 -0.310 0.000 1.059 101 N HN 0.367 nan 8.380 nan 0.000 0.475 102 R N 0.086 120.600 120.500 0.023 0.000 3.875 102 R HA -0.289 4.051 4.340 0.000 0.000 0.321 102 R C 1.242 177.581 176.300 0.065 0.000 1.196 102 R CA 1.116 57.245 56.100 0.048 0.000 0.868 102 R CB -1.534 28.765 30.300 -0.002 0.000 1.333 102 R HN 0.718 nan 8.270 nan 0.000 0.522 103 R N 0.846 121.418 120.500 0.119 0.000 2.096 103 R HA -0.109 4.231 4.340 0.000 0.000 0.235 103 R C 1.425 177.783 176.300 0.097 0.000 1.127 103 R CA 2.113 58.276 56.100 0.106 0.000 0.968 103 R CB -0.163 30.261 30.300 0.207 0.000 0.861 103 R HN 0.241 nan 8.270 nan 0.000 0.440 104 T N 0.623 115.250 114.554 0.122 0.000 2.720 104 T HA -0.124 4.226 4.350 0.000 0.000 0.268 104 T C 1.790 176.545 174.700 0.091 0.000 1.037 104 T CA 1.457 63.614 62.100 0.095 0.000 1.144 104 T CB -0.281 68.636 68.868 0.082 0.000 0.864 104 T HN 0.502 nan 8.240 nan 0.000 0.444 105 A N 0.947 123.817 122.820 0.083 0.000 2.015 105 A HA 0.043 4.363 4.320 0.000 0.000 0.219 105 A C 2.238 179.887 177.584 0.108 0.000 1.163 105 A CA 1.437 53.525 52.037 0.085 0.000 0.646 105 A CB -0.632 18.404 19.000 0.059 0.000 0.806 105 A HN 0.531 nan 8.150 nan 0.000 0.448 106 M N -1.173 118.485 119.600 0.096 0.000 2.319 106 M HA -0.068 4.412 4.480 0.000 0.000 0.265 106 M C 2.191 178.645 176.300 0.256 0.000 1.068 106 M CA 1.669 57.050 55.300 0.134 0.000 1.118 106 M CB -0.009 32.570 32.600 -0.036 0.000 1.395 106 M HN 0.382 nan 8.290 nan 0.000 0.435 107 S N 0.239 116.048 115.700 0.182 0.000 2.377 107 S HA -0.096 4.374 4.470 0.000 0.000 0.223 107 S C 1.812 176.541 174.600 0.215 0.000 1.030 107 S CA 1.099 59.433 58.200 0.224 0.000 0.970 107 S CB -0.108 63.177 63.200 0.142 0.000 0.830 107 S HN 0.462 nan 8.310 nan 0.000 0.473 108 K N 0.345 120.839 120.400 0.156 0.000 2.144 108 K HA -0.126 4.194 4.320 0.000 0.000 0.209 108 K C 1.769 178.443 176.600 0.123 0.000 1.047 108 K CA 1.656 58.016 56.287 0.122 0.000 0.927 108 K CB -0.172 32.389 32.500 0.101 0.000 0.716 108 K HN 0.256 nan 8.250 nan 0.000 0.454 109 V N -0.425 119.589 119.914 0.166 0.000 2.446 109 V HA -0.027 4.093 4.120 0.000 0.000 0.244 109 V C 0.871 177.007 176.094 0.071 0.000 1.039 109 V CA 0.841 63.212 62.300 0.118 0.000 1.045 109 V CB -0.131 31.777 31.823 0.141 0.000 0.681 109 V HN 0.221 nan 8.190 nan 0.000 0.459 110 R N 0.435 121.056 120.500 0.202 0.000 2.515 110 R HA 0.290 4.630 4.340 0.000 0.000 0.278 110 R C -0.798 175.790 176.300 0.480 0.000 1.107 110 R CA -0.556 55.599 56.100 0.093 0.000 0.945 110 R CB 1.144 31.122 30.300 -0.537 0.000 1.219 110 R HN 0.313 nan 8.270 nan 0.000 0.434 111 N N 2.293 121.183 118.700 0.318 0.000 2.447 111 N HA 0.072 4.812 4.740 0.000 0.000 0.263 111 N C -0.768 174.999 175.510 0.430 0.000 1.226 111 N CA 0.078 53.317 53.050 0.314 0.000 0.906 111 N CB 1.038 39.646 38.487 0.203 0.000 1.060 111 N HN 0.332 nan 8.380 nan 0.000 0.468 112 V N 2.664 122.755 119.914 0.295 0.000 2.495 112 V HA 0.577 4.697 4.120 0.000 0.000 0.298 112 V C -0.254 175.954 176.094 0.190 0.000 1.031 112 V CA -1.021 61.409 62.300 0.216 0.000 0.871 112 V CB 1.295 33.126 31.823 0.014 0.000 0.988 112 V HN 0.640 nan 8.190 nan 0.000 0.432 113 R N 4.424 125.072 120.500 0.246 0.000 2.401 113 R HA 0.673 5.013 4.340 0.000 0.000 0.299 113 R C 0.506 176.911 176.300 0.175 0.000 1.064 113 R CA 0.743 56.955 56.100 0.187 0.000 1.000 113 R CB 0.670 31.076 30.300 0.177 0.000 0.973 113 R HN 1.433 nan 8.270 nan 0.000 0.438 114 G N 0.693 109.566 108.800 0.122 0.000 2.353 114 G HA2 0.044 4.004 3.960 0.000 0.000 0.308 114 G HA3 0.044 4.004 3.960 0.000 0.000 0.308 114 G C -1.136 173.808 174.900 0.074 0.000 1.418 114 G CA -1.179 43.997 45.100 0.127 0.000 0.966 114 G HN 0.361 nan 8.290 nan 0.000 0.638 115 V N 0.562 120.516 119.914 0.067 0.000 2.673 115 V HA 0.454 4.574 4.120 0.000 0.000 0.303 115 V C 1.630 177.633 176.094 -0.152 0.000 1.046 115 V CA 0.707 62.951 62.300 -0.094 0.000 1.126 115 V CB 0.918 32.648 31.823 -0.154 0.000 0.934 115 V HN 1.419 nan 8.190 nan 0.000 0.487 116 G N 3.322 111.968 108.800 -0.257 0.000 2.432 116 G HA2 0.426 4.386 3.960 0.000 0.000 0.257 116 G HA3 0.426 4.386 3.960 0.000 0.000 0.257 116 G C -1.251 173.395 174.900 -0.424 0.000 1.238 116 G CA -0.331 44.654 45.100 -0.192 0.000 0.838 116 G HN 0.697 nan 8.290 nan 0.000 0.547 117 W N 0.761 122.066 121.300 0.008 0.000 3.138 117 W HA 0.402 5.062 4.660 0.000 0.000 0.331 117 W C 0.018 176.537 176.519 0.001 0.000 1.166 117 W CA -0.644 56.698 57.345 -0.005 0.000 1.212 117 W CB 2.123 31.571 29.460 -0.021 0.000 1.399 117 W HN 0.693 nan 8.180 nan 0.000 0.514 118 D N 0.012 120.571 120.400 0.266 0.000 2.279 118 D HA 0.173 4.813 4.640 0.000 0.000 0.285 118 D C 0.733 177.134 176.300 0.168 0.000 1.167 118 D CA 0.107 54.211 54.000 0.174 0.000 1.064 118 D CB 0.605 41.490 40.800 0.141 0.000 1.108 118 D HN 0.094 nan 8.370 nan 0.000 0.428 119 V N -0.362 119.650 119.914 0.163 0.000 3.528 119 V HA 0.196 4.316 4.120 0.000 0.000 0.294 119 V C 0.802 177.035 176.094 0.231 0.000 1.404 119 V CA 0.406 62.818 62.300 0.186 0.000 1.065 119 V CB 0.618 32.568 31.823 0.211 0.000 0.904 119 V HN 0.327 nan 8.190 nan 0.000 0.435 120 S N 0.988 116.769 115.700 0.134 0.000 2.601 120 S HA 0.358 4.828 4.470 0.000 0.000 0.244 120 S C 1.080 175.568 174.600 -0.186 0.000 1.001 120 S CA 0.380 58.603 58.200 0.038 0.000 0.984 120 S CB 0.504 63.770 63.200 0.110 0.000 0.842 120 S HN 0.467 nan 8.310 nan 0.000 0.474 121 A N 1.942 124.534 122.820 -0.380 0.000 3.074 121 A HA 0.606 4.926 4.320 0.000 0.000 0.251 121 A C 0.058 176.753 177.584 -1.481 0.000 1.695 121 A CA -0.032 51.352 52.037 -1.089 0.000 1.343 121 A CB -0.675 17.527 19.000 -1.330 0.000 1.078 121 A HN 0.579 nan 8.150 nan 0.000 0.644 122 I N -1.009 118.820 120.570 -1.234 0.000 2.828 122 I HA 0.645 4.816 4.170 0.000 0.000 0.295 122 I C -0.452 175.193 176.117 -0.786 0.000 1.459 122 I CA -0.247 60.502 61.300 -0.919 0.000 1.015 122 I CB 2.165 39.721 38.000 -0.741 0.000 1.345 122 I HN 0.405 nan 8.210 nan 0.000 0.449 123 G N 3.452 111.708 108.800 -0.907 0.000 2.667 123 G HA2 0.389 4.349 3.960 0.000 0.000 0.294 123 G HA3 0.389 4.349 3.960 0.000 0.000 0.294 123 G C -2.444 171.779 174.900 -1.129 0.000 1.467 123 G CA -0.674 43.605 45.100 -1.370 0.000 0.852 123 G HN 0.627 nan 8.290 nan 0.000 0.521 124 N N -0.423 117.621 118.700 -1.093 0.000 2.314 124 N HA 0.810 5.550 4.740 0.000 0.000 0.294 124 N C -0.282 175.057 175.510 -0.284 0.000 1.029 124 N CA 0.095 52.695 53.050 -0.751 0.000 0.845 124 N CB 1.953 39.681 38.487 -1.267 0.000 1.321 124 N HN 0.994 nan 8.380 nan 0.000 0.481 125 A N 1.763 124.439 122.820 -0.240 0.000 2.594 125 A HA 0.617 4.937 4.320 0.000 0.000 0.291 125 A C -1.478 175.705 177.584 -0.668 0.000 1.105 125 A CA -0.592 51.134 52.037 -0.519 0.000 0.694 125 A CB 1.180 19.617 19.000 -0.938 0.000 1.291 125 A HN 0.369 nan 8.150 nan 0.000 0.410 126 V N 0.849 120.391 119.914 -0.621 0.000 2.350 126 V HA 0.318 4.438 4.120 0.000 0.000 0.276 126 V C -1.029 174.769 176.094 -0.492 0.000 1.028 126 V CA 0.009 62.080 62.300 -0.382 0.000 0.860 126 V CB 0.197 31.907 31.823 -0.188 0.000 0.990 126 V HN 0.737 nan 8.190 nan 0.000 0.453 127 W N 2.748 123.998 121.300 -0.083 0.000 2.433 127 W HA 0.677 5.337 4.660 0.000 0.000 0.315 127 W C 0.628 177.063 176.519 -0.139 0.000 1.087 127 W CA -0.639 56.624 57.345 -0.136 0.000 1.205 127 W CB 1.730 31.100 29.460 -0.150 0.000 1.288 127 W HN 0.675 nan 8.180 nan 0.000 0.504 128 G N 1.449 110.257 108.800 0.014 0.000 2.422 128 G HA2 0.675 4.635 3.960 0.000 0.000 0.317 128 G HA3 0.675 4.635 3.960 0.000 0.000 0.317 128 G C -0.384 174.232 174.900 -0.473 0.000 1.210 128 G CA -0.154 44.852 45.100 -0.157 0.000 0.930 128 G HN 0.790 nan 8.290 nan 0.000 0.468 129 G N 0.036 108.601 108.800 -0.392 0.000 2.450 129 G HA2 0.706 4.666 3.960 0.000 0.000 0.273 129 G HA3 0.706 4.666 3.960 0.000 0.000 0.273 129 G C -1.069 173.828 174.900 -0.006 0.000 1.221 129 G CA 0.191 44.942 45.100 -0.582 0.000 0.900 129 G HN 1.374 nan 8.290 nan 0.000 0.483 130 A N -0.074 122.831 122.820 0.142 0.000 2.306 130 A HA 0.734 5.054 4.320 0.000 0.000 0.314 130 A C 0.116 177.774 177.584 0.122 0.000 1.164 130 A CA -0.412 51.756 52.037 0.218 0.000 0.822 130 A CB 0.708 19.851 19.000 0.239 0.000 1.130 130 A HN 0.488 nan 8.150 nan 0.000 0.496 131 K N 1.875 122.352 120.400 0.129 0.000 2.368 131 K HA 0.100 4.420 4.320 0.000 0.000 0.282 131 K C 0.866 177.472 176.600 0.010 0.000 1.035 131 K CA -0.325 55.948 56.287 -0.023 0.000 0.973 131 K CB 0.828 33.220 32.500 -0.180 0.000 0.957 131 K HN 0.730 nan 8.250 nan 0.000 0.474 132 L N 3.126 124.340 121.223 -0.015 0.000 2.131 132 L HA -0.211 4.129 4.340 0.000 0.000 0.210 132 L C 1.978 178.861 176.870 0.022 0.000 1.092 132 L CA 1.675 56.529 54.840 0.024 0.000 0.759 132 L CB -0.423 41.657 42.059 0.035 0.000 0.903 132 L HN 0.865 nan 8.230 nan 0.000 0.435 133 A N -0.242 122.574 122.820 -0.007 0.000 1.908 133 A HA -0.257 4.063 4.320 0.000 0.000 0.218 133 A C 1.861 179.456 177.584 0.017 0.000 1.181 133 A CA 1.958 53.994 52.037 -0.003 0.000 0.627 133 A CB -0.565 18.421 19.000 -0.024 0.000 0.818 133 A HN 0.446 nan 8.150 nan 0.000 0.445 134 D N -0.289 120.130 120.400 0.031 0.000 2.097 134 D HA -0.108 4.532 4.640 0.000 0.000 0.195 134 D C 2.081 178.414 176.300 0.056 0.000 0.989 134 D CA 1.499 55.535 54.000 0.059 0.000 0.827 134 D CB -0.452 40.410 40.800 0.104 0.000 0.966 134 D HN 0.193 nan 8.370 nan 0.000 0.456 135 V N 0.956 120.905 119.914 0.058 0.000 2.392 135 V HA -0.211 3.909 4.120 0.000 0.000 0.249 135 V C 2.532 178.649 176.094 0.038 0.000 1.059 135 V CA 1.161 63.494 62.300 0.055 0.000 1.051 135 V CB -0.345 31.517 31.823 0.064 0.000 0.658 135 V HN 0.209 nan 8.190 nan 0.000 0.455 136 L N -0.640 120.602 121.223 0.031 0.000 2.209 136 L HA -0.075 4.265 4.340 0.000 0.000 0.207 136 L C 2.501 179.379 176.870 0.014 0.000 1.094 136 L CA 1.200 56.050 54.840 0.017 0.000 0.790 136 L CB -0.459 41.606 42.059 0.010 0.000 0.932 136 L HN 0.348 nan 8.230 nan 0.000 0.447 137 E N 0.714 120.925 120.200 0.019 0.000 2.070 137 E HA -0.298 4.052 4.350 0.000 0.000 0.197 137 E C 2.157 178.770 176.600 0.022 0.000 1.004 137 E CA 1.353 57.765 56.400 0.020 0.000 0.805 137 E CB -0.069 29.647 29.700 0.027 0.000 0.744 137 E HN 0.206 nan 8.360 nan 0.000 0.451 138 L N -0.041 121.198 121.223 0.028 0.000 2.263 138 L HA -0.145 4.195 4.340 0.000 0.000 0.216 138 L C 1.459 178.341 176.870 0.020 0.000 1.111 138 L CA 1.284 56.140 54.840 0.027 0.000 0.773 138 L CB 0.154 42.233 42.059 0.034 0.000 0.906 138 L HN 0.092 nan 8.230 nan 0.000 0.439 139 V N -1.302 118.621 119.914 0.014 0.000 3.176 139 V HA 0.476 4.596 4.120 0.000 0.000 0.332 139 V C 1.238 177.334 176.094 0.004 0.000 1.414 139 V CA 0.465 62.769 62.300 0.008 0.000 1.133 139 V CB 0.002 31.827 31.823 0.003 0.000 1.088 139 V HN 0.497 nan 8.190 nan 0.000 0.473 140 G N 1.222 110.026 108.800 0.006 0.000 2.144 140 G HA2 -0.199 3.761 3.960 0.000 0.000 0.218 140 G HA3 -0.199 3.761 3.960 0.000 0.000 0.218 140 G C -0.042 174.859 174.900 0.002 0.000 0.988 140 G CA -0.115 44.988 45.100 0.004 0.000 0.659 140 G HN 0.471 nan 8.290 nan 0.000 0.522 141 I N 3.001 123.571 120.570 0.001 0.000 2.330 141 I HA 0.315 4.485 4.170 0.000 0.000 0.286 141 I C -1.807 174.310 176.117 0.000 0.000 1.025 141 I CA -2.392 58.907 61.300 -0.003 0.000 1.197 141 I CB 1.747 39.742 38.000 -0.008 0.000 1.358 141 I HN -0.090 nan 8.210 nan 0.000 0.467 142 P HA 0.147 nan 4.420 nan 0.000 0.274 142 P C -0.707 176.594 177.300 0.001 0.000 1.246 142 P CA -0.531 62.571 63.100 0.004 0.000 0.795 142 P CB 0.684 32.386 31.700 0.004 0.000 1.006 143 K N 1.062 121.465 120.400 0.005 0.000 2.440 143 K HA 0.080 4.400 4.320 0.000 0.000 0.270 143 K C 0.722 177.321 176.600 -0.002 0.000 0.980 143 K CA -0.122 56.166 56.287 0.002 0.000 0.953 143 K CB -0.285 32.219 32.500 0.006 0.000 0.925 143 K HN 0.433 nan 8.250 nan 0.000 0.497 144 L N 0.146 121.365 121.223 -0.005 0.000 4.232 144 L HA -0.243 4.097 4.340 0.000 0.000 0.415 144 L C -0.324 176.540 176.870 -0.010 0.000 1.168 144 L CA 0.298 55.134 54.840 -0.006 0.000 0.966 144 L CB -1.944 40.114 42.059 -0.002 0.000 2.052 144 L HN 0.758 nan 8.230 nan 0.000 0.887 145 T N -0.934 113.612 114.554 -0.014 0.000 2.856 145 T HA 0.491 4.841 4.350 0.000 0.000 0.292 145 T C 1.097 175.779 174.700 -0.030 0.000 0.980 145 T CA 0.245 62.334 62.100 -0.019 0.000 1.091 145 T CB 1.925 70.782 68.868 -0.018 0.000 0.936 145 T HN 0.341 nan 8.240 nan 0.000 0.503 146 A N 2.878 125.678 122.820 -0.032 0.000 1.973 146 A HA 0.439 4.759 4.320 0.000 0.000 0.210 146 A C 1.069 178.621 177.584 -0.053 0.000 1.200 146 A CA 0.239 52.248 52.037 -0.046 0.000 0.707 146 A CB 0.121 19.100 19.000 -0.034 0.000 0.862 146 A HN 0.852 nan 8.150 nan 0.000 0.461 147 S N -1.417 114.262 115.700 -0.035 0.000 2.570 147 S HA 0.598 5.068 4.470 0.000 0.000 0.270 147 S C -0.529 174.061 174.600 -0.018 0.000 1.149 147 S CA 0.042 58.226 58.200 -0.027 0.000 0.837 147 S CB 1.262 64.451 63.200 -0.018 0.000 1.124 147 S HN 0.739 nan 8.310 nan 0.000 0.465 148 T N -1.103 113.443 114.554 -0.014 0.000 2.942 148 T HA 0.456 4.806 4.350 0.000 0.000 0.289 148 T C 1.047 175.743 174.700 -0.006 0.000 1.044 148 T CA -0.478 61.617 62.100 -0.010 0.000 1.023 148 T CB 0.861 69.723 68.868 -0.010 0.000 1.123 148 T HN 0.739 nan 8.240 nan 0.000 0.512 149 N N 0.953 119.651 118.700 -0.005 0.000 2.137 149 N HA -0.129 4.611 4.740 0.000 0.000 0.190 149 N C 1.541 177.049 175.510 -0.003 0.000 1.017 149 N CA 1.154 54.202 53.050 -0.003 0.000 0.859 149 N CB -0.767 37.719 38.487 -0.002 0.000 1.002 149 N HN 0.562 nan 8.380 nan 0.000 0.428 150 L N -0.927 120.294 121.223 -0.004 0.000 2.622 150 L HA 0.144 4.484 4.340 0.000 0.000 0.233 150 L C 1.330 178.199 176.870 -0.002 0.000 1.156 150 L CA 0.613 55.451 54.840 -0.004 0.000 0.866 150 L CB -0.575 41.480 42.059 -0.006 0.000 0.980 150 L HN 0.617 nan 8.230 nan 0.000 0.448 151 G N -0.495 108.305 108.800 -0.000 0.000 2.141 151 G HA2 -0.243 3.717 3.960 0.000 0.000 0.231 151 G HA3 -0.243 3.717 3.960 0.000 0.000 0.231 151 G C 0.343 175.248 174.900 0.010 0.000 0.984 151 G CA -0.097 45.006 45.100 0.005 0.000 0.660 151 G HN 0.491 nan 8.290 nan 0.000 0.525 152 A N -0.187 122.635 122.820 0.002 0.000 2.450 152 A HA 0.756 5.076 4.320 0.000 0.000 0.255 152 A C 1.191 178.775 177.584 -0.000 0.000 1.096 152 A CA 0.792 52.830 52.037 0.003 0.000 0.778 152 A CB 0.288 19.280 19.000 -0.012 0.000 1.031 152 A HN 0.483 nan 8.150 nan 0.000 0.494 153 R N 0.123 120.638 120.500 0.025 0.000 2.612 153 R HA 0.144 4.484 4.340 0.000 0.000 0.260 153 R C -0.666 175.464 176.300 -0.284 0.000 0.943 153 R CA 0.101 56.176 56.100 -0.041 0.000 1.036 153 R CB 0.533 30.886 30.300 0.087 0.000 1.520 153 R HN 0.923 nan 8.270 nan 0.000 0.563 154 H N -1.162 117.877 119.070 -0.050 0.000 2.980 154 H HA 0.461 5.017 4.556 0.000 0.000 0.367 154 H C -1.295 173.960 175.328 -0.121 0.000 1.206 154 H CA -0.634 55.371 56.048 -0.070 0.000 1.126 154 H CB 2.516 32.239 29.762 -0.064 0.000 1.838 154 H HN -0.259 nan 8.280 nan 0.000 0.552 155 V N 1.195 121.068 119.914 -0.068 0.000 2.483 155 V HA 0.259 4.379 4.120 0.000 0.000 0.297 155 V C -0.364 175.418 176.094 -0.520 0.000 1.027 155 V CA -0.770 61.360 62.300 -0.284 0.000 0.855 155 V CB 1.548 33.183 31.823 -0.314 0.000 0.995 155 V HN 0.732 nan 8.190 nan 0.000 0.424 156 E N 4.076 123.972 120.200 -0.507 0.000 2.166 156 E HA 0.602 4.952 4.350 0.000 0.000 0.275 156 E C -1.740 174.522 176.600 -0.563 0.000 0.941 156 E CA -0.585 55.560 56.400 -0.424 0.000 0.784 156 E CB 1.251 30.842 29.700 -0.181 0.000 1.115 156 E HN 0.509 nan 8.360 nan 0.000 0.399 157 F N 3.164 123.117 119.950 0.004 0.000 2.427 157 F HA 0.390 4.917 4.527 0.000 0.000 0.346 157 F C -0.274 175.543 175.800 0.029 0.000 1.120 157 F CA -0.845 57.159 58.000 0.008 0.000 1.033 157 F CB 1.618 40.614 39.000 -0.006 0.000 1.126 157 F HN 0.109 nan 8.300 nan 0.000 0.462 158 V N 2.099 122.125 119.914 0.187 0.000 2.555 158 V HA 0.475 4.595 4.120 0.000 0.000 0.302 158 V C -0.041 176.163 176.094 0.183 0.000 1.038 158 V CA -0.670 61.719 62.300 0.148 0.000 0.887 158 V CB 1.739 33.612 31.823 0.083 0.000 0.991 158 V HN 0.856 nan 8.190 nan 0.000 0.434 159 S N 2.133 117.964 115.700 0.218 0.000 2.713 159 S HA 0.449 4.919 4.470 0.000 0.000 0.277 159 S C 0.569 175.293 174.600 0.206 0.000 1.168 159 S CA -0.144 58.211 58.200 0.259 0.000 0.994 159 S CB 1.783 65.198 63.200 0.360 0.000 1.054 159 S HN 0.585 nan 8.310 nan 0.000 0.555 160 V N 1.637 121.686 119.914 0.224 0.000 3.578 160 V HA 0.193 4.313 4.120 0.000 0.000 0.290 160 V C -0.115 176.026 176.094 0.078 0.000 1.376 160 V CA 0.213 62.593 62.300 0.133 0.000 1.083 160 V CB -0.479 31.414 31.823 0.118 0.000 0.911 160 V HN 0.908 nan 8.190 nan 0.000 0.433 161 D N 0.924 121.400 120.400 0.127 0.000 2.414 161 D HA 0.189 4.829 4.640 0.000 0.000 0.251 161 D C -0.045 176.295 176.300 0.068 0.000 1.252 161 D CA -0.408 53.613 54.000 0.036 0.000 0.999 161 D CB 0.555 41.386 40.800 0.052 0.000 1.093 161 D HN 0.254 nan 8.370 nan 0.000 0.515 162 R N -0.890 119.629 120.500 0.030 0.000 2.502 162 R HA 0.514 4.854 4.340 0.000 0.000 0.300 162 R C -1.218 175.126 176.300 0.073 0.000 0.984 162 R CA -0.697 55.425 56.100 0.036 0.000 0.882 162 R CB 1.610 31.890 30.300 -0.033 0.000 1.180 162 R HN 0.398 nan 8.270 nan 0.000 0.444 163 C N 3.367 122.739 119.300 0.121 0.000 2.345 163 C HA 0.228 4.689 4.460 0.000 0.000 0.323 163 C C 1.712 176.730 174.990 0.047 0.000 1.276 163 C CA -0.932 58.177 59.018 0.152 0.000 1.543 163 C CB 1.412 29.332 27.740 0.301 0.000 2.211 163 C HN 0.908 nan 8.230 nan 0.000 0.493 164 K N 1.890 122.309 120.400 0.031 0.000 2.089 164 K HA -0.249 4.071 4.320 0.000 0.000 0.210 164 K C 0.919 177.425 176.600 -0.157 0.000 1.048 164 K CA 2.120 58.385 56.287 -0.037 0.000 0.926 164 K CB -0.041 32.454 32.500 -0.009 0.000 0.714 164 K HN 0.702 nan 8.250 nan 0.000 0.448 165 E N 1.003 121.041 120.200 -0.270 0.000 2.153 165 E HA -0.102 4.248 4.350 0.000 0.000 0.194 165 E C 1.300 177.447 176.600 -0.755 0.000 0.988 165 E CA 1.066 57.020 56.400 -0.742 0.000 0.811 165 E CB 0.085 29.007 29.700 -1.297 0.000 0.746 165 E HN 0.354 nan 8.360 nan 0.000 0.466 166 E N 0.428 120.394 120.200 -0.390 0.000 2.451 166 E HA 0.047 4.397 4.350 0.000 0.000 0.194 166 E C -0.267 176.268 176.600 -0.108 0.000 1.027 166 E CA -0.202 56.069 56.400 -0.214 0.000 0.914 166 E CB 0.141 29.799 29.700 -0.069 0.000 1.054 166 E HN 0.105 nan 8.360 nan 0.000 0.461 167 N N 0.503 119.132 118.700 -0.118 0.000 2.758 167 N HA -0.228 4.512 4.740 0.000 0.000 0.248 167 N C 0.715 176.200 175.510 -0.041 0.000 1.076 167 N CA 1.316 54.323 53.050 -0.072 0.000 0.696 167 N CB -1.377 37.075 38.487 -0.058 0.000 0.979 167 N HN 0.490 nan 8.380 nan 0.000 0.550 168 G N -3.048 105.734 108.800 -0.030 0.000 2.195 168 G HA2 -0.147 3.813 3.960 0.000 0.000 0.246 168 G HA3 -0.147 3.813 3.960 0.000 0.000 0.246 168 G C 0.680 175.584 174.900 0.006 0.000 0.984 168 G CA 0.610 45.703 45.100 -0.013 0.000 0.633 168 G HN 1.053 nan 8.290 nan 0.000 0.525 169 G N 0.519 109.326 108.800 0.011 0.000 2.651 169 G HA2 0.596 4.556 3.960 0.000 0.000 0.260 169 G HA3 0.596 4.556 3.960 0.000 0.000 0.260 169 G C -1.926 173.030 174.900 0.093 0.000 1.216 169 G CA -0.282 44.840 45.100 0.037 0.000 0.913 169 G HN 0.317 nan 8.290 nan 0.000 0.535 170 P HA 0.157 nan 4.420 nan 0.000 0.282 170 P C -0.969 176.492 177.300 0.268 0.000 1.249 170 P CA -0.588 62.623 63.100 0.186 0.000 0.806 170 P CB 0.783 32.573 31.700 0.151 0.000 0.984 171 Y N 2.811 123.265 120.300 0.257 0.000 2.610 171 Y HA 0.086 4.636 4.550 0.000 0.000 0.332 171 Y C 0.498 176.544 175.900 0.244 0.000 1.201 171 Y CA 1.108 59.390 58.100 0.303 0.000 1.465 171 Y CB 0.404 38.965 38.460 0.168 0.000 1.283 171 Y HN 0.254 nan 8.280 nan 0.000 0.563 172 K N 3.946 124.248 120.400 -0.164 0.000 2.482 172 K HA 0.871 5.191 4.320 0.000 0.000 0.257 172 K C -1.505 174.990 176.600 -0.175 0.000 0.969 172 K CA -1.084 55.171 56.287 -0.052 0.000 0.842 172 K CB 2.157 34.663 32.500 0.010 0.000 1.359 172 K HN 0.648 nan 8.250 nan 0.000 0.441 173 A N 0.549 123.398 122.820 0.049 0.000 2.593 173 A HA 0.783 5.103 4.320 0.000 0.000 0.290 173 A C -1.279 176.395 177.584 0.150 0.000 1.126 173 A CA -0.619 51.477 52.037 0.098 0.000 0.695 173 A CB 1.703 20.803 19.000 0.168 0.000 1.290 173 A HN 0.677 nan 8.150 nan 0.000 0.414 174 S N -0.495 115.278 115.700 0.122 0.000 2.627 174 S HA 0.866 5.336 4.470 0.000 0.000 0.283 174 S C -0.566 174.132 174.600 0.163 0.000 1.127 174 S CA -0.127 58.131 58.200 0.096 0.000 0.863 174 S CB 1.278 64.484 63.200 0.010 0.000 1.121 174 S HN 1.996 nan 8.310 nan 0.000 0.479 175 I N -1.006 119.657 120.570 0.155 0.000 3.074 175 I HA 0.721 4.891 4.170 0.000 0.000 0.310 175 I C -0.105 176.045 176.117 0.055 0.000 1.153 175 I CA -0.970 60.413 61.300 0.138 0.000 0.993 175 I CB 1.961 40.055 38.000 0.157 0.000 1.237 175 I HN 0.840 nan 8.210 nan 0.000 0.443 176 T N 0.912 115.443 114.554 -0.040 0.000 2.900 176 T HA 0.163 4.513 4.350 0.000 0.000 0.307 176 T C 1.121 175.719 174.700 -0.170 0.000 1.065 176 T CA -0.565 61.378 62.100 -0.262 0.000 1.105 176 T CB 1.222 69.957 68.868 -0.222 0.000 0.979 176 T HN 0.714 nan 8.240 nan 0.000 0.544 177 L N 1.386 122.476 121.223 -0.222 0.000 2.042 177 L HA -0.159 4.181 4.340 0.000 0.000 0.210 177 L C 2.786 179.607 176.870 -0.081 0.000 1.076 177 L CA 2.029 56.796 54.840 -0.121 0.000 0.749 177 L CB -1.015 40.975 42.059 -0.115 0.000 0.893 177 L HN 0.938 nan 8.230 nan 0.000 0.432 178 S N -0.431 115.214 115.700 -0.092 0.000 2.369 178 S HA -0.375 4.095 4.470 0.000 0.000 0.225 178 S C 1.732 176.310 174.600 -0.038 0.000 1.043 178 S CA 2.083 60.249 58.200 -0.056 0.000 1.074 178 S CB -0.522 62.646 63.200 -0.053 0.000 0.962 178 S HN 0.521 nan 8.310 nan 0.000 0.433 179 Q N 0.895 120.671 119.800 -0.039 0.000 2.124 179 Q HA -0.066 4.274 4.340 0.000 0.000 0.202 179 Q C 2.154 178.141 176.000 -0.022 0.000 0.977 179 Q CA 1.249 57.037 55.803 -0.024 0.000 0.850 179 Q CB -0.335 28.392 28.738 -0.020 0.000 0.901 179 Q HN 0.593 nan 8.270 nan 0.000 0.429 180 A N -0.666 122.147 122.820 -0.012 0.000 2.066 180 A HA -0.088 4.232 4.320 0.000 0.000 0.218 180 A C 1.974 179.556 177.584 -0.003 0.000 1.157 180 A CA 1.652 53.698 52.037 0.015 0.000 0.670 180 A CB -0.271 18.746 19.000 0.027 0.000 0.804 180 A HN 0.401 nan 8.150 nan 0.000 0.453 181 T N -1.337 113.207 114.554 -0.016 0.000 3.010 181 T HA 0.101 4.451 4.350 0.000 0.000 0.257 181 T C 0.271 174.961 174.700 -0.016 0.000 1.020 181 T CA -0.122 61.969 62.100 -0.015 0.000 0.938 181 T CB -0.457 68.400 68.868 -0.018 0.000 1.049 181 T HN 0.362 nan 8.240 nan 0.000 0.522 182 N N 2.783 121.473 118.700 -0.018 0.000 2.415 182 N HA 0.243 4.983 4.740 0.000 0.000 0.246 182 N C -1.644 173.853 175.510 -0.022 0.000 1.078 182 N CA -2.209 50.834 53.050 -0.012 0.000 0.942 182 N CB 1.853 40.340 38.487 -0.001 0.000 1.140 182 N HN 0.114 nan 8.380 nan 0.000 0.501 183 P HA -0.062 nan 4.420 nan 0.000 0.223 183 P C 0.628 177.900 177.300 -0.047 0.000 1.151 183 P CA 0.908 63.966 63.100 -0.071 0.000 0.787 183 P CB 0.543 32.200 31.700 -0.073 0.000 0.788 184 E N -0.032 120.176 120.200 0.013 0.000 2.268 184 E HA -0.043 4.307 4.350 0.000 0.000 0.195 184 E C 1.924 178.638 176.600 0.191 0.000 0.995 184 E CA 0.640 57.089 56.400 0.082 0.000 0.836 184 E CB -0.247 29.496 29.700 0.071 0.000 0.763 184 E HN 0.174 nan 8.360 nan 0.000 0.491 185 A N 0.985 123.871 122.820 0.111 0.000 2.168 185 A HA -0.122 4.198 4.320 0.000 0.000 0.215 185 A C 0.352 177.832 177.584 -0.174 0.000 1.152 185 A CA 0.757 52.832 52.037 0.063 0.000 0.716 185 A CB 0.079 19.063 19.000 -0.026 0.000 0.794 185 A HN 0.209 nan 8.150 nan 0.000 0.465 186 D N -1.422 118.908 120.400 -0.118 0.000 2.837 186 D HA -0.126 4.514 4.640 0.000 0.000 0.230 186 D C -0.167 175.948 176.300 -0.309 0.000 1.152 186 D CA 0.971 54.847 54.000 -0.205 0.000 0.736 186 D CB -2.067 38.654 40.800 -0.131 0.000 1.084 186 D HN 0.234 nan 8.370 nan 0.000 0.429 187 V N 0.921 120.676 119.914 -0.265 0.000 2.529 187 V HA 0.087 4.207 4.120 0.000 0.000 0.292 187 V C 0.962 176.921 176.094 -0.225 0.000 1.028 187 V CA 0.287 62.426 62.300 -0.268 0.000 1.074 187 V CB 1.168 32.882 31.823 -0.181 0.000 0.958 187 V HN 0.170 nan 8.190 nan 0.000 0.481 188 L N 5.877 126.936 121.223 -0.273 0.000 2.386 188 L HA 0.532 4.872 4.340 0.000 0.000 0.271 188 L C -0.598 176.140 176.870 -0.220 0.000 0.993 188 L CA -0.738 53.977 54.840 -0.209 0.000 0.819 188 L CB 2.119 44.048 42.059 -0.216 0.000 1.294 188 L HN 0.510 nan 8.230 nan 0.000 0.414 189 L N 4.136 125.293 121.223 -0.110 0.000 2.302 189 L HA 0.404 4.744 4.340 0.000 0.000 0.285 189 L C 0.328 177.166 176.870 -0.054 0.000 1.090 189 L CA -0.265 54.531 54.840 -0.072 0.000 0.866 189 L CB 1.086 43.169 42.059 0.039 0.000 1.244 189 L HN 0.600 nan 8.230 nan 0.000 0.435 190 A N 3.060 125.799 122.820 -0.136 0.000 2.290 190 A HA 0.474 4.794 4.320 0.000 0.000 0.310 190 A C -0.061 177.500 177.584 -0.039 0.000 1.202 190 A CA -0.428 51.517 52.037 -0.153 0.000 0.837 190 A CB 0.300 19.231 19.000 -0.116 0.000 1.139 190 A HN 0.744 nan 8.150 nan 0.000 0.509 191 Y N -0.222 120.110 120.300 0.053 0.000 2.481 191 Y HA 0.525 5.075 4.550 0.000 0.000 0.247 191 Y C 0.204 176.161 175.900 0.095 0.000 1.151 191 Y CA -0.444 57.693 58.100 0.061 0.000 1.238 191 Y CB 0.145 38.636 38.460 0.051 0.000 1.179 191 Y HN 0.551 nan 8.280 nan 0.000 0.524 192 E N 1.781 121.945 120.200 -0.059 0.000 2.293 192 E HA 0.544 4.894 4.350 0.000 0.000 0.270 192 E C -1.618 174.965 176.600 -0.028 0.000 0.879 192 E CA -1.042 55.351 56.400 -0.012 0.000 0.756 192 E CB 2.717 32.383 29.700 -0.057 0.000 1.208 192 E HN 0.254 nan 8.360 nan 0.000 0.428 193 M N 3.277 122.810 119.600 -0.112 0.000 2.224 193 M HA 0.342 4.822 4.480 0.000 0.000 0.281 193 M C -1.395 174.699 176.300 -0.344 0.000 1.025 193 M CA -0.316 54.773 55.300 -0.351 0.000 0.954 193 M CB 1.083 33.441 32.600 -0.403 0.000 1.639 193 M HN 0.460 nan 8.290 nan 0.000 0.461 194 N N 3.608 122.074 118.700 -0.391 0.000 2.727 194 N HA -0.183 4.557 4.740 0.000 0.000 0.249 194 N C 0.683 176.099 175.510 -0.157 0.000 1.048 194 N CA 1.823 54.716 53.050 -0.261 0.000 0.714 194 N CB -1.534 36.802 38.487 -0.251 0.000 0.959 194 N HN 1.237 nan 8.380 nan 0.000 0.544 195 G N -1.867 106.858 108.800 -0.125 0.000 2.284 195 G HA2 -0.356 3.604 3.960 0.000 0.000 0.261 195 G HA3 -0.356 3.604 3.960 0.000 0.000 0.261 195 G C -0.013 174.859 174.900 -0.047 0.000 0.997 195 G CA 0.883 45.943 45.100 -0.067 0.000 0.621 195 G HN 0.516 nan 8.290 nan 0.000 0.534 196 E N 0.675 120.834 120.200 -0.068 0.000 2.250 196 E HA 0.477 4.827 4.350 0.000 0.000 0.265 196 E C 0.234 176.824 176.600 -0.017 0.000 1.033 196 E CA -0.402 55.970 56.400 -0.046 0.000 0.888 196 E CB 0.493 30.148 29.700 -0.074 0.000 1.151 196 E HN 0.087 nan 8.360 nan 0.000 0.412 197 T N 1.483 116.045 114.554 0.013 0.000 2.934 197 T HA -0.002 4.348 4.350 0.000 0.000 0.306 197 T C 0.414 175.139 174.700 0.041 0.000 1.042 197 T CA -0.114 62.027 62.100 0.068 0.000 1.145 197 T CB -0.029 68.865 68.868 0.043 0.000 0.982 197 T HN 0.191 nan 8.240 nan 0.000 0.544 198 L N 5.073 126.383 121.223 0.145 0.000 2.540 198 L HA 0.145 4.485 4.340 0.000 0.000 0.276 198 L C 0.788 177.736 176.870 0.129 0.000 1.212 198 L CA -0.137 54.791 54.840 0.147 0.000 0.893 198 L CB 0.232 42.424 42.059 0.220 0.000 1.138 198 L HN 0.732 nan 8.230 nan 0.000 0.491 199 N N 4.144 122.881 118.700 0.061 0.000 2.379 199 N HA 0.184 4.925 4.740 0.000 0.000 0.260 199 N C 0.695 176.325 175.510 0.200 0.000 1.254 199 N CA 0.051 53.120 53.050 0.032 0.000 0.958 199 N CB 0.525 38.991 38.487 -0.034 0.000 1.208 199 N HN 0.588 nan 8.380 nan 0.000 0.532 200 R N -0.561 120.050 120.500 0.185 0.000 2.062 200 R HA -0.065 4.275 4.340 0.000 0.000 0.231 200 R C 0.896 177.482 176.300 0.477 0.000 1.136 200 R CA 1.425 57.736 56.100 0.352 0.000 0.948 200 R CB -0.356 30.059 30.300 0.193 0.000 0.845 200 R HN 0.631 nan 8.270 nan 0.000 0.430 201 D N -0.042 120.558 120.400 0.333 0.000 2.203 201 D HA -0.163 4.477 4.640 0.000 0.000 0.199 201 D C 1.097 177.432 176.300 0.059 0.000 0.997 201 D CA 1.528 55.719 54.000 0.317 0.000 0.863 201 D CB -0.056 40.932 40.800 0.312 0.000 0.928 201 D HN 0.337 nan 8.370 nan 0.000 0.458 202 H N -2.130 116.942 119.070 0.005 0.000 2.594 202 H HA 0.419 4.975 4.556 0.000 0.000 0.279 202 H C 1.166 176.311 175.328 -0.306 0.000 1.042 202 H CA 0.557 56.495 56.048 -0.184 0.000 1.177 202 H CB 0.991 30.659 29.762 -0.157 0.000 1.524 202 H HN 0.141 nan 8.280 nan 0.000 0.537 203 G N 0.181 108.809 108.800 -0.287 0.000 2.145 203 G HA2 -0.240 3.720 3.960 0.000 0.000 0.145 203 G HA3 -0.240 3.720 3.960 0.000 0.000 0.145 203 G C -0.106 174.727 174.900 -0.113 0.000 1.017 203 G CA -0.509 44.128 45.100 -0.772 0.000 0.682 203 G HN 0.288 nan 8.290 nan 0.000 0.504 204 F N 2.270 122.287 119.950 0.112 0.000 2.612 204 F HA 0.445 4.972 4.527 0.000 0.000 0.389 204 F C -0.864 175.004 175.800 0.114 0.000 1.055 204 F CA -0.808 57.253 58.000 0.102 0.000 1.232 204 F CB 1.158 40.222 39.000 0.106 0.000 1.044 204 F HN -0.008 nan 8.300 nan 0.000 0.560 205 P HA 0.176 nan 4.420 nan 0.000 0.264 205 P C -0.939 176.188 177.300 -0.288 0.000 1.259 205 P CA 0.348 62.904 63.100 -0.908 0.000 0.841 205 P CB 0.664 31.613 31.700 -1.252 0.000 1.232 206 L N 0.258 121.352 121.223 -0.216 0.000 2.588 206 L HA 0.477 4.817 4.340 0.000 0.000 0.263 206 L C -0.982 175.824 176.870 -0.108 0.000 0.935 206 L CA -0.772 54.028 54.840 -0.066 0.000 0.891 206 L CB 1.774 43.851 42.059 0.030 0.000 1.318 206 L HN -0.142 nan 8.230 nan 0.000 0.409 207 R N 3.472 123.875 120.500 -0.161 0.000 2.837 207 R HA 0.910 5.250 4.340 0.000 0.000 0.271 207 R C -1.471 174.633 176.300 -0.327 0.000 0.993 207 R CA -0.982 54.943 56.100 -0.291 0.000 0.931 207 R CB 1.661 31.701 30.300 -0.435 0.000 1.206 207 R HN 0.291 nan 8.270 nan 0.000 0.474 208 V N 0.791 120.445 119.914 -0.434 0.000 2.649 208 V HA 0.424 4.544 4.120 0.000 0.000 0.292 208 V C -0.020 175.694 176.094 -0.633 0.000 1.055 208 V CA -0.818 61.133 62.300 -0.581 0.000 1.023 208 V CB 1.293 32.542 31.823 -0.956 0.000 0.992 208 V HN 0.513 nan 8.190 nan 0.000 0.480 209 V N 4.402 123.931 119.914 -0.642 0.000 2.444 209 V HA 0.365 4.485 4.120 0.000 0.000 0.294 209 V C -0.196 175.548 176.094 -0.583 0.000 1.022 209 V CA -0.471 61.388 62.300 -0.735 0.000 0.850 209 V CB 1.878 33.059 31.823 -1.069 0.000 0.992 209 V HN 0.702 nan 8.190 nan 0.000 0.426 210 V N 7.444 127.055 119.914 -0.506 0.000 2.259 210 V HA 0.325 4.445 4.120 0.000 0.000 0.267 210 V C -2.286 173.566 176.094 -0.402 0.000 1.051 210 V CA -1.844 60.210 62.300 -0.411 0.000 0.830 210 V CB 1.056 32.705 31.823 -0.289 0.000 1.080 210 V HN 0.708 nan 8.190 nan 0.000 0.467 211 P HA 0.274 nan 4.420 nan 0.000 0.271 211 P C 1.079 178.116 177.300 -0.438 0.000 1.218 211 P CA 0.829 63.543 63.100 -0.644 0.000 0.780 211 P CB 0.873 31.647 31.700 -1.544 0.000 0.901 212 G N 0.317 109.153 108.800 0.059 0.000 2.155 212 G HA2 -0.183 3.777 3.960 0.000 0.000 0.257 212 G HA3 -0.183 3.777 3.960 0.000 0.000 0.257 212 G C -0.039 174.945 174.900 0.140 0.000 0.983 212 G CA 0.138 45.370 45.100 0.220 0.000 0.676 212 G HN 0.536 nan 8.290 nan 0.000 0.528 213 V N 1.670 121.703 119.914 0.197 0.000 2.864 213 V HA 0.669 4.789 4.120 0.000 0.000 0.314 213 V C 1.129 177.371 176.094 0.248 0.000 1.073 213 V CA -0.783 61.647 62.300 0.217 0.000 0.956 213 V CB 1.952 33.792 31.823 0.029 0.000 1.023 213 V HN 0.653 nan 8.190 nan 0.000 0.435 214 I N 0.631 121.314 120.570 0.189 0.000 2.948 214 I HA 0.294 4.464 4.170 0.000 0.000 0.290 214 I C 1.633 177.645 176.117 -0.174 0.000 1.226 214 I CA 0.596 61.839 61.300 -0.095 0.000 1.413 214 I CB 0.073 38.014 38.000 -0.098 0.000 1.352 214 I HN 0.703 nan 8.210 nan 0.000 0.597 215 G N 3.722 112.376 108.800 -0.242 0.000 2.556 215 G HA2 -0.361 3.599 3.960 0.000 0.000 0.220 215 G HA3 -0.361 3.599 3.960 0.000 0.000 0.220 215 G C 1.543 176.266 174.900 -0.296 0.000 1.156 215 G CA 1.156 46.123 45.100 -0.223 0.000 0.766 215 G HN 1.020 nan 8.290 nan 0.000 0.583 216 A N 0.100 122.685 122.820 -0.393 0.000 2.084 216 A HA -0.085 4.235 4.320 0.000 0.000 0.221 216 A C 2.382 179.851 177.584 -0.192 0.000 1.161 216 A CA 1.755 53.508 52.037 -0.472 0.000 0.653 216 A CB -0.232 18.172 19.000 -0.993 0.000 0.802 216 A HN 0.276 nan 8.150 nan 0.000 0.457 217 R N 0.055 120.454 120.500 -0.167 0.000 2.276 217 R HA 0.135 4.475 4.340 0.000 0.000 0.196 217 R C 0.283 176.486 176.300 -0.162 0.000 0.961 217 R CA 0.268 56.322 56.100 -0.077 0.000 1.024 217 R CB -0.825 29.441 30.300 -0.057 0.000 0.940 217 R HN 0.345 nan 8.270 nan 0.000 0.480 218 S N 1.753 117.290 115.700 -0.271 0.000 3.919 218 S HA 0.153 4.623 4.470 0.000 0.000 0.245 218 S C 0.119 174.475 174.600 -0.406 0.000 1.344 218 S CA -0.273 57.681 58.200 -0.409 0.000 0.896 218 S CB 0.141 63.053 63.200 -0.479 0.000 1.557 218 S HN -0.111 nan 8.310 nan 0.000 0.468 219 V N 4.098 123.827 119.914 -0.307 0.000 2.529 219 V HA 0.082 4.202 4.120 0.000 0.000 0.292 219 V C 0.711 176.613 176.094 -0.319 0.000 1.028 219 V CA 0.109 62.304 62.300 -0.174 0.000 1.074 219 V CB 0.239 32.097 31.823 0.058 0.000 0.958 219 V HN 0.553 nan 8.190 nan 0.000 0.481 220 K N 4.181 124.307 120.400 -0.456 0.000 2.098 220 K HA 0.304 4.624 4.320 0.000 0.000 0.261 220 K C -0.493 175.866 176.600 -0.402 0.000 0.987 220 K CA -0.495 55.325 56.287 -0.778 0.000 0.916 220 K CB 0.717 32.226 32.500 -1.651 0.000 1.039 220 K HN 0.715 nan 8.250 nan 0.000 0.455 221 W N 1.769 123.037 121.300 -0.053 0.000 5.822 221 W HA -0.212 4.448 4.660 0.000 0.000 0.422 221 W C -0.882 175.669 176.519 0.053 0.000 1.673 221 W CA -0.540 56.791 57.345 -0.023 0.000 0.989 221 W CB -1.894 27.561 29.460 -0.009 0.000 2.899 221 W HN 0.330 nan 8.180 nan 0.000 1.375 222 L N 1.732 123.079 121.223 0.206 0.000 2.540 222 L HA -0.035 4.306 4.340 0.000 0.000 0.276 222 L C 1.526 178.543 176.870 0.245 0.000 1.212 222 L CA 0.893 55.858 54.840 0.208 0.000 0.893 222 L CB 0.230 42.388 42.059 0.166 0.000 1.138 222 L HN 0.131 nan 8.230 nan 0.000 0.491 223 D N 0.281 120.779 120.400 0.165 0.000 2.431 223 D HA 0.070 4.710 4.640 0.000 0.000 0.235 223 D C 0.013 176.320 176.300 0.011 0.000 0.980 223 D CA 0.874 54.918 54.000 0.074 0.000 0.912 223 D CB 0.788 41.633 40.800 0.076 0.000 1.056 223 D HN 0.563 nan 8.370 nan 0.000 0.494 224 S N -0.713 115.015 115.700 0.047 0.000 2.550 224 S HA 0.588 5.058 4.470 0.000 0.000 0.270 224 S C -0.883 173.737 174.600 0.033 0.000 1.145 224 S CA -0.919 57.287 58.200 0.010 0.000 0.852 224 S CB 1.413 64.603 63.200 -0.017 0.000 1.119 224 S HN 0.061 nan 8.310 nan 0.000 0.465 225 I N 2.465 123.034 120.570 -0.002 0.000 2.382 225 I HA 0.396 4.566 4.170 0.000 0.000 0.285 225 I C -0.674 175.381 176.117 -0.104 0.000 1.007 225 I CA -0.472 60.797 61.300 -0.053 0.000 1.142 225 I CB 1.444 39.447 38.000 0.005 0.000 1.289 225 I HN 0.647 nan 8.210 nan 0.000 0.453 226 N N 6.474 125.078 118.700 -0.160 0.000 2.621 226 N HA 0.258 4.998 4.740 0.000 0.000 0.237 226 N C -0.946 174.482 175.510 -0.136 0.000 0.997 226 N CA -0.334 52.645 53.050 -0.118 0.000 0.918 226 N CB 1.235 39.666 38.487 -0.093 0.000 1.122 226 N HN 0.215 nan 8.380 nan 0.000 0.510 227 V N 5.525 125.378 119.914 -0.101 0.000 2.470 227 V HA 0.281 4.401 4.120 0.000 0.000 0.276 227 V C 0.772 176.837 176.094 -0.049 0.000 1.040 227 V CA -0.084 62.167 62.300 -0.081 0.000 1.008 227 V CB -0.421 31.366 31.823 -0.059 0.000 0.990 227 V HN 0.566 nan 8.190 nan 0.000 0.477 228 I N 2.330 122.883 120.570 -0.028 0.000 3.174 228 I HA 0.803 4.973 4.170 0.000 0.000 0.313 228 I C 0.736 176.872 176.117 0.031 0.000 1.155 228 I CA -0.978 60.315 61.300 -0.012 0.000 0.977 228 I CB 2.149 40.128 38.000 -0.034 0.000 1.248 228 I HN 0.428 nan 8.210 nan 0.000 0.453 229 A N 0.915 123.746 122.820 0.019 0.000 2.030 229 A HA 0.276 4.596 4.320 0.000 0.000 0.215 229 A C 0.827 178.455 177.584 0.073 0.000 1.164 229 A CA 0.859 52.922 52.037 0.044 0.000 0.697 229 A CB -0.163 18.847 19.000 0.016 0.000 0.827 229 A HN 0.781 nan 8.150 nan 0.000 0.457 230 E N -0.154 120.027 120.200 -0.031 0.000 2.359 230 E HA 0.280 4.630 4.350 0.000 0.000 0.266 230 E C -0.844 175.453 176.600 -0.506 0.000 0.920 230 E CA -0.656 55.626 56.400 -0.197 0.000 0.788 230 E CB 1.343 30.969 29.700 -0.122 0.000 1.279 230 E HN 0.597 nan 8.360 nan 0.000 0.438 231 E N 0.235 119.953 120.200 -0.805 0.000 2.436 231 E HA 0.050 4.400 4.350 0.000 0.000 0.262 231 E C -0.045 176.390 176.600 -0.275 0.000 1.063 231 E CA -0.194 55.780 56.400 -0.709 0.000 0.944 231 E CB 0.670 30.090 29.700 -0.466 0.000 0.950 231 E HN 0.264 nan 8.360 nan 0.000 0.444 232 S N 1.662 117.265 115.700 -0.162 0.000 2.552 232 S HA -0.068 4.402 4.470 0.000 0.000 0.289 232 S C 0.536 175.092 174.600 -0.074 0.000 1.304 232 S CA -0.300 57.846 58.200 -0.090 0.000 1.063 232 S CB 0.676 63.847 63.200 -0.048 0.000 0.848 232 S HN 0.576 nan 8.310 nan 0.000 0.499 233 Q N 3.218 122.982 119.800 -0.060 0.000 2.222 233 Q HA 0.216 4.556 4.340 0.000 0.000 0.206 233 Q C 0.988 176.963 176.000 -0.042 0.000 0.877 233 Q CA 0.098 55.869 55.803 -0.053 0.000 0.958 233 Q CB -0.022 28.686 28.738 -0.049 0.000 1.075 233 Q HN 0.822 nan 8.270 nan 0.000 0.483 234 G N 0.166 108.950 108.800 -0.026 0.000 2.559 234 G HA2 -0.017 3.943 3.960 0.000 0.000 0.235 234 G HA3 -0.017 3.943 3.960 0.000 0.000 0.235 234 G C 0.369 175.257 174.900 -0.021 0.000 1.266 234 G CA -0.454 44.646 45.100 0.000 0.000 0.847 234 G HN 0.300 nan 8.290 nan 0.000 0.583 235 F N 1.184 120.979 119.950 -0.258 0.000 2.126 235 F HA -0.077 4.450 4.527 0.000 0.000 0.299 235 F C 2.021 177.547 175.800 -0.456 0.000 1.096 235 F CA 1.529 59.256 58.000 -0.455 0.000 1.255 235 F CB -0.065 38.515 39.000 -0.700 0.000 0.997 235 F HN 0.384 nan 8.300 nan 0.000 0.479 236 F N -0.748 119.353 119.950 0.252 0.000 2.748 236 F HA -0.065 4.462 4.527 0.000 0.000 0.299 236 F C 1.965 177.861 175.800 0.161 0.000 1.154 236 F CA 0.084 58.244 58.000 0.268 0.000 1.446 236 F CB -0.294 38.911 39.000 0.343 0.000 1.112 236 F HN 0.008 nan 8.300 nan 0.000 0.584 237 M N -0.829 118.858 119.600 0.145 0.000 2.486 237 M HA 0.010 4.490 4.480 0.000 0.000 0.264 237 M C 1.623 177.936 176.300 0.020 0.000 1.125 237 M CA 1.131 56.486 55.300 0.092 0.000 1.144 237 M CB -0.367 32.257 32.600 0.041 0.000 1.353 237 M HN 0.150 nan 8.290 nan 0.000 0.466 238 Q N -0.336 119.401 119.800 -0.106 0.000 2.391 238 Q HA 0.118 4.458 4.340 0.000 0.000 0.243 238 Q C 0.590 176.410 176.000 -0.299 0.000 0.874 238 Q CA 0.544 56.266 55.803 -0.136 0.000 0.950 238 Q CB 0.830 29.482 28.738 -0.142 0.000 1.103 238 Q HN 0.254 nan 8.270 nan 0.000 0.544 239 K N 0.656 120.609 120.400 -0.744 0.000 2.676 239 K HA 0.330 4.650 4.320 0.000 0.000 0.205 239 K C -0.704 174.981 176.600 -1.525 0.000 1.084 239 K CA 0.036 55.328 56.287 -1.659 0.000 1.057 239 K CB 1.335 32.591 32.500 -2.074 0.000 0.791 239 K HN 0.000 nan 8.250 nan 0.000 0.484 240 D N -0.996 119.103 120.400 -0.501 0.000 2.725 240 D HA 0.203 4.843 4.640 0.000 0.000 0.292 240 D C -0.877 175.538 176.300 0.192 0.000 1.288 240 D CA -0.334 53.631 54.000 -0.058 0.000 0.784 240 D CB 0.522 41.291 40.800 -0.051 0.000 1.308 240 D HN 0.007 nan 8.370 nan 0.000 0.429 241 Y N -0.790 119.673 120.300 0.272 0.000 3.234 241 Y HA -0.235 4.315 4.550 0.000 0.000 0.207 241 Y C 0.039 175.990 175.900 0.085 0.000 1.316 241 Y CA 0.810 59.015 58.100 0.175 0.000 1.309 241 Y CB -1.425 37.147 38.460 0.187 0.000 1.408 241 Y HN 0.130 nan 8.280 nan 0.000 0.544 242 K N -0.142 120.323 120.400 0.107 0.000 2.385 242 K HA 0.707 5.027 4.320 0.000 0.000 0.248 242 K C -0.479 175.909 176.600 -0.353 0.000 0.955 242 K CA -1.441 54.751 56.287 -0.158 0.000 0.816 242 K CB 1.741 34.048 32.500 -0.323 0.000 1.250 242 K HN 0.013 nan 8.250 nan 0.000 0.434 243 M N 3.267 122.621 119.600 -0.409 0.000 2.103 243 M HA 0.365 4.845 4.480 0.000 0.000 0.350 243 M C -1.776 174.287 176.300 -0.395 0.000 1.100 243 M CA -0.532 54.597 55.300 -0.286 0.000 1.042 243 M CB -0.074 32.455 32.600 -0.119 0.000 1.368 243 M HN 0.350 nan 8.290 nan 0.000 0.404 244 F N 6.104 126.003 119.950 -0.085 0.000 2.379 244 F HA 0.633 5.160 4.527 0.000 0.000 0.332 244 F C -1.700 174.065 175.800 -0.058 0.000 1.096 244 F CA -2.038 55.896 58.000 -0.111 0.000 1.105 244 F CB 0.306 39.176 39.000 -0.218 0.000 1.189 244 F HN 0.454 nan 8.300 nan 0.000 0.515 245 P HA 0.061 nan 4.420 nan 0.000 0.270 245 P C -2.295 175.095 177.300 0.150 0.000 1.223 245 P CA -1.170 61.997 63.100 0.112 0.000 0.785 245 P CB 0.387 32.132 31.700 0.074 0.000 0.923 246 P HA -0.150 nan 4.420 nan 0.000 0.221 246 P C 1.551 178.905 177.300 0.090 0.000 1.145 246 P CA 1.502 64.740 63.100 0.228 0.000 0.795 246 P CB -0.489 31.301 31.700 0.150 0.000 0.775 247 S N -1.863 113.857 115.700 0.033 0.000 2.453 247 S HA -0.013 4.457 4.470 0.000 0.000 0.231 247 S C 0.968 175.537 174.600 -0.052 0.000 1.005 247 S CA 0.172 58.358 58.200 -0.024 0.000 0.949 247 S CB -1.154 62.031 63.200 -0.025 0.000 0.774 247 S HN -0.078 nan 8.310 nan 0.000 0.510 248 V N 4.259 124.143 119.914 -0.050 0.000 2.488 248 V HA 0.399 4.519 4.120 0.000 0.000 0.277 248 V C 0.052 176.016 176.094 -0.215 0.000 1.046 248 V CA -0.449 61.739 62.300 -0.185 0.000 0.986 248 V CB 0.360 32.020 31.823 -0.271 0.000 0.989 248 V HN 0.755 nan 8.190 nan 0.000 0.475 249 N N 2.688 121.215 118.700 -0.289 0.000 3.102 249 N HA 0.327 5.067 4.740 0.000 0.000 0.299 249 N C -0.085 175.179 175.510 -0.411 0.000 1.482 249 N CA -1.082 51.788 53.050 -0.299 0.000 0.785 249 N CB 0.548 38.980 38.487 -0.092 0.000 1.680 249 N HN 0.392 nan 8.380 nan 0.000 0.594 250 W N -0.947 120.323 121.300 -0.050 0.000 2.611 250 W HA 0.066 4.726 4.660 0.000 0.000 0.251 250 W C 0.868 177.353 176.519 -0.057 0.000 1.265 250 W CA 0.466 57.779 57.345 -0.054 0.000 1.295 250 W CB 0.001 29.465 29.460 0.005 0.000 1.129 250 W HN 0.676 nan 8.180 nan 0.000 0.630 251 D N -0.428 120.033 120.400 0.101 0.000 2.305 251 D HA -0.121 4.519 4.640 0.000 0.000 0.206 251 D C 1.705 177.992 176.300 -0.023 0.000 0.974 251 D CA 1.261 55.288 54.000 0.046 0.000 0.871 251 D CB 0.067 40.884 40.800 0.028 0.000 0.947 251 D HN 0.137 nan 8.370 nan 0.000 0.516 252 N N -0.302 118.337 118.700 -0.102 0.000 2.166 252 N HA 0.032 4.772 4.740 0.000 0.000 0.213 252 N C 0.372 175.742 175.510 -0.234 0.000 1.222 252 N CA -0.388 52.579 53.050 -0.137 0.000 0.900 252 N CB -0.314 38.099 38.487 -0.123 0.000 1.055 252 N HN 0.121 nan 8.380 nan 0.000 0.515 253 I N 1.514 121.864 120.570 -0.366 0.000 2.826 253 I HA -0.082 4.088 4.170 0.000 0.000 0.295 253 I C -0.286 175.543 176.117 -0.481 0.000 1.213 253 I CA 0.536 61.442 61.300 -0.657 0.000 1.436 253 I CB 0.253 37.662 38.000 -0.984 0.000 1.348 253 I HN 0.349 nan 8.210 nan 0.000 0.570 254 N N 6.116 124.529 118.700 -0.479 0.000 2.531 254 N HA 0.158 4.898 4.740 0.000 0.000 0.268 254 N C 0.064 175.473 175.510 -0.168 0.000 1.023 254 N CA -0.855 52.055 53.050 -0.234 0.000 0.896 254 N CB 0.632 39.058 38.487 -0.101 0.000 1.233 254 N HN 0.705 nan 8.380 nan 0.000 0.512 255 W N 1.878 123.186 121.300 0.013 0.000 2.364 255 W HA -0.144 4.516 4.660 0.000 0.000 0.281 255 W C 2.377 178.986 176.519 0.149 0.000 1.219 255 W CA 0.734 58.172 57.345 0.155 0.000 1.220 255 W CB 0.098 29.596 29.460 0.062 0.000 1.127 255 W HN 0.603 nan 8.180 nan 0.000 0.556 256 S N -0.806 115.059 115.700 0.275 0.000 2.593 256 S HA -0.038 4.432 4.470 0.000 0.000 0.217 256 S C 1.612 176.293 174.600 0.135 0.000 0.966 256 S CA 0.550 58.856 58.200 0.176 0.000 0.914 256 S CB -0.700 62.571 63.200 0.117 0.000 0.776 256 S HN 0.189 nan 8.310 nan 0.000 0.523 257 S N 0.707 116.499 115.700 0.154 0.000 2.522 257 S HA 0.238 4.708 4.470 0.000 0.000 0.227 257 S C 0.759 175.422 174.600 0.106 0.000 0.986 257 S CA -0.243 58.028 58.200 0.117 0.000 0.929 257 S CB -0.107 63.156 63.200 0.104 0.000 0.769 257 S HN 0.260 nan 8.310 nan 0.000 0.529 258 R N 1.311 121.875 120.500 0.107 0.000 2.750 258 R HA 0.507 4.847 4.340 0.000 0.000 0.281 258 R C -0.537 175.758 176.300 -0.009 0.000 0.972 258 R CA -0.685 55.397 56.100 -0.030 0.000 0.912 258 R CB 1.188 31.297 30.300 -0.318 0.000 1.187 258 R HN 0.204 nan 8.270 nan 0.000 0.464 259 R N 1.773 122.259 120.500 -0.023 0.000 2.531 259 R HA 0.355 4.695 4.340 0.000 0.000 0.273 259 R C -2.051 174.249 176.300 0.000 0.000 1.070 259 R CA -2.015 54.087 56.100 0.004 0.000 1.112 259 R CB -0.085 30.222 30.300 0.012 0.000 1.049 259 R HN 0.336 nan 8.270 nan 0.000 0.508 260 P HA 0.040 nan 4.420 nan 0.000 0.271 260 P C -0.520 176.815 177.300 0.058 0.000 1.216 260 P CA -0.337 62.800 63.100 0.061 0.000 0.771 260 P CB 0.490 32.236 31.700 0.077 0.000 0.864 261 Q N 2.459 122.304 119.800 0.075 0.000 2.296 261 Q HA 0.230 4.570 4.340 0.000 0.000 0.262 261 Q C 0.288 176.344 176.000 0.093 0.000 0.981 261 Q CA 0.591 56.442 55.803 0.079 0.000 0.905 261 Q CB 0.507 29.304 28.738 0.099 0.000 1.186 261 Q HN 0.352 nan 8.270 nan 0.000 0.399 262 M N 0.746 120.401 119.600 0.091 0.000 3.150 262 M HA 0.220 4.700 4.480 0.000 0.000 0.198 262 M C 0.105 176.490 176.300 0.142 0.000 1.867 262 M CA -0.019 55.337 55.300 0.093 0.000 1.442 262 M CB -0.976 31.664 32.600 0.067 0.000 1.090 262 M HN 0.575 nan 8.290 nan 0.000 0.600 263 D N 1.379 121.838 120.400 0.098 0.000 2.362 263 D HA 0.250 4.890 4.640 0.000 0.000 0.238 263 D C -1.013 175.388 176.300 0.168 0.000 1.212 263 D CA 0.281 54.313 54.000 0.054 0.000 0.902 263 D CB 0.596 41.389 40.800 -0.012 0.000 1.180 263 D HN 0.118 nan 8.370 nan 0.000 0.445 264 F N -0.976 118.999 119.950 0.042 0.000 2.643 264 F HA 0.723 5.250 4.527 0.000 0.000 0.314 264 F C -2.849 172.982 175.800 0.051 0.000 1.096 264 F CA -2.019 56.004 58.000 0.038 0.000 0.953 264 F CB 1.077 40.095 39.000 0.030 0.000 1.345 264 F HN 0.077 nan 8.300 nan 0.000 0.468 265 P HA 0.295 nan 4.420 nan 0.000 0.286 265 P C -0.892 176.538 177.300 0.218 0.000 1.292 265 P CA -0.596 62.596 63.100 0.152 0.000 0.842 265 P CB 2.316 34.090 31.700 0.124 0.000 1.207 266 V N 1.015 121.010 119.914 0.134 0.000 2.617 266 V HA 0.056 4.176 4.120 0.000 0.000 0.304 266 V C -0.087 176.115 176.094 0.180 0.000 1.040 266 V CA 1.060 63.447 62.300 0.146 0.000 1.149 266 V CB -0.295 31.580 31.823 0.087 0.000 0.914 266 V HN 0.650 nan 8.190 nan 0.000 0.487 267 Q N 5.357 125.291 119.800 0.222 0.000 2.397 267 Q HA 0.763 5.103 4.340 0.000 0.000 0.275 267 Q C -0.971 175.149 176.000 0.200 0.000 1.090 267 Q CA -0.186 55.753 55.803 0.225 0.000 0.809 267 Q CB 2.528 31.443 28.738 0.295 0.000 1.362 267 Q HN 1.050 nan 8.270 nan 0.000 0.431 268 S N 0.936 116.700 115.700 0.107 0.000 2.570 268 S HA 1.024 5.494 4.470 0.000 0.000 0.270 268 S C -1.413 173.112 174.600 -0.124 0.000 1.149 268 S CA -0.361 57.824 58.200 -0.025 0.000 0.837 268 S CB 1.484 64.675 63.200 -0.014 0.000 1.124 268 S HN 1.136 nan 8.310 nan 0.000 0.465 269 A N 1.186 123.785 122.820 -0.369 0.000 2.574 269 A HA 0.735 5.056 4.320 0.000 0.000 0.297 269 A C -1.140 176.453 177.584 0.014 0.000 1.062 269 A CA -0.854 51.156 52.037 -0.044 0.000 0.686 269 A CB 0.848 19.802 19.000 -0.076 0.000 1.285 269 A HN 0.876 nan 8.150 nan 0.000 0.403 270 I N 1.320 122.010 120.570 0.199 0.000 2.396 270 I HA 0.184 4.354 4.170 0.000 0.000 0.289 270 I C 0.460 176.552 176.117 -0.041 0.000 1.056 270 I CA -0.188 61.118 61.300 0.011 0.000 1.365 270 I CB 1.028 38.986 38.000 -0.071 0.000 1.407 270 I HN 0.699 nan 8.210 nan 0.000 0.509 271 C N 1.771 121.006 119.300 -0.108 0.000 3.364 271 C HA 0.016 4.476 4.460 0.000 0.000 0.340 271 C C 2.306 177.267 174.990 -0.047 0.000 1.336 271 C CA 0.196 59.193 59.018 -0.034 0.000 1.778 271 C CB -0.653 27.075 27.740 -0.019 0.000 2.398 271 C HN 0.883 nan 8.230 nan 0.000 0.667 272 S N 0.917 116.563 115.700 -0.090 0.000 2.603 272 S HA 0.221 4.691 4.470 0.000 0.000 0.220 272 S C 0.384 174.960 174.600 -0.040 0.000 0.967 272 S CA 0.496 58.656 58.200 -0.067 0.000 0.920 272 S CB -0.617 62.530 63.200 -0.088 0.000 0.773 272 S HN 0.655 nan 8.310 nan 0.000 0.529 273 V N -3.079 116.813 119.914 -0.036 0.000 3.188 273 V HA 0.673 4.793 4.120 0.000 0.000 0.305 273 V C -1.222 174.864 176.094 -0.015 0.000 1.232 273 V CA -1.216 61.069 62.300 -0.024 0.000 1.043 273 V CB 1.813 33.618 31.823 -0.030 0.000 1.068 273 V HN -0.019 nan 8.190 nan 0.000 0.439 274 E N 0.812 121.012 120.200 -0.000 0.000 2.314 274 E HA 0.329 4.679 4.350 0.000 0.000 0.262 274 E C 0.159 176.768 176.600 0.015 0.000 1.093 274 E CA -0.351 56.061 56.400 0.021 0.000 0.908 274 E CB 1.409 31.123 29.700 0.025 0.000 1.091 274 E HN 0.858 nan 8.360 nan 0.000 0.425 275 D N -0.349 120.079 120.400 0.048 0.000 2.218 275 D HA -0.049 4.591 4.640 0.000 0.000 0.204 275 D C -0.151 176.171 176.300 0.037 0.000 0.976 275 D CA 0.937 54.972 54.000 0.058 0.000 0.853 275 D CB 0.353 41.221 40.800 0.114 0.000 0.939 275 D HN -0.045 nan 8.370 nan 0.000 0.481 276 V N 0.592 120.525 119.914 0.031 0.000 2.509 276 V HA 0.301 4.422 4.120 0.000 0.000 0.289 276 V C -0.754 175.349 176.094 0.016 0.000 1.026 276 V CA -0.759 61.555 62.300 0.023 0.000 0.872 276 V CB 1.846 33.686 31.823 0.028 0.000 1.017 276 V HN -0.105 nan 8.190 nan 0.000 0.436 277 Q N 4.735 124.539 119.800 0.007 0.000 2.323 277 Q HA 0.744 5.084 4.340 0.000 0.000 0.271 277 Q C -0.601 175.400 176.000 0.001 0.000 1.048 277 Q CA -0.893 54.912 55.803 0.004 0.000 0.792 277 Q CB 2.194 30.931 28.738 -0.001 0.000 1.280 277 Q HN 0.804 nan 8.270 nan 0.000 0.441 278 M N 2.733 122.334 119.600 0.002 0.000 2.217 278 M HA 0.520 5.000 4.480 0.000 0.000 0.352 278 M C -0.741 175.558 176.300 -0.002 0.000 1.376 278 M CA -0.383 54.917 55.300 0.001 0.000 1.107 278 M CB 0.658 33.259 32.600 0.002 0.000 1.723 278 M HN 0.244 nan 8.290 nan 0.000 0.461 279 V N 0.891 120.803 119.914 -0.004 0.000 2.925 279 V HA 0.682 4.802 4.120 0.000 0.000 0.311 279 V C -0.623 175.468 176.094 -0.005 0.000 1.104 279 V CA -1.270 61.027 62.300 -0.005 0.000 0.954 279 V CB 1.839 33.657 31.823 -0.008 0.000 1.022 279 V HN 0.941 nan 8.190 nan 0.000 0.427 280 K N 1.404 121.801 120.400 -0.005 0.000 2.322 280 K HA 0.472 4.792 4.320 0.000 0.000 0.283 280 K C -2.656 173.940 176.600 -0.007 0.000 1.042 280 K CA -1.244 55.040 56.287 -0.005 0.000 0.958 280 K CB 0.240 32.737 32.500 -0.004 0.000 0.984 280 K HN 0.480 nan 8.250 nan 0.000 0.473 281 P HA -0.058 nan 4.420 nan 0.000 0.263 281 P C 0.296 177.591 177.300 -0.008 0.000 1.168 281 P CA 1.160 64.255 63.100 -0.008 0.000 0.759 281 P CB 0.388 32.083 31.700 -0.007 0.000 0.782 282 G N 1.704 110.498 108.800 -0.009 0.000 2.255 282 G HA2 -0.070 3.890 3.960 0.000 0.000 0.216 282 G HA3 -0.070 3.890 3.960 0.000 0.000 0.216 282 G C -1.332 173.562 174.900 -0.010 0.000 1.307 282 G CA -0.849 44.245 45.100 -0.009 0.000 1.162 282 G HN 0.450 nan 8.290 nan 0.000 0.494 283 K N 0.510 120.904 120.400 -0.010 0.000 2.316 283 K HA 0.467 4.787 4.320 0.000 0.000 0.289 283 K C -0.353 176.240 176.600 -0.011 0.000 1.070 283 K CA -0.202 56.079 56.287 -0.010 0.000 0.928 283 K CB 1.859 34.353 32.500 -0.009 0.000 1.039 283 K HN 0.908 nan 8.250 nan 0.000 0.480 284 V N 2.208 122.115 119.914 -0.012 0.000 2.409 284 V HA 0.197 4.317 4.120 0.000 0.000 0.291 284 V C -0.202 175.885 176.094 -0.012 0.000 1.020 284 V CA -0.520 61.773 62.300 -0.013 0.000 0.848 284 V CB 1.719 33.534 31.823 -0.014 0.000 0.990 284 V HN 0.776 nan 8.190 nan 0.000 0.430 285 S N 8.008 123.699 115.700 -0.015 0.000 2.443 285 S HA 0.379 4.849 4.470 0.000 0.000 0.284 285 S C -0.120 174.466 174.600 -0.023 0.000 1.206 285 S CA -0.642 57.547 58.200 -0.018 0.000 1.074 285 S CB -0.322 62.862 63.200 -0.025 0.000 0.963 285 S HN 0.631 nan 8.310 nan 0.000 0.501 286 I N 6.050 126.618 120.570 -0.002 0.000 2.269 286 I HA 0.335 4.505 4.170 0.000 0.000 0.293 286 I C 0.490 176.597 176.117 -0.017 0.000 1.106 286 I CA 0.013 61.322 61.300 0.015 0.000 1.248 286 I CB 0.175 38.221 38.000 0.077 0.000 1.444 286 I HN 0.629 nan 8.210 nan 0.000 0.497 287 K N 3.898 124.196 120.400 -0.170 0.000 2.259 287 K HA 0.783 5.103 4.320 0.000 0.000 0.252 287 K C -0.139 176.016 176.600 -0.740 0.000 0.936 287 K CA -0.525 55.517 56.287 -0.409 0.000 0.810 287 K CB 2.751 35.092 32.500 -0.265 0.000 1.143 287 K HN 0.764 nan 8.250 nan 0.000 0.427 288 G N 1.417 109.348 108.800 -1.448 0.000 2.650 288 G HA2 0.361 4.321 3.960 0.000 0.000 0.310 288 G HA3 0.361 4.321 3.960 0.000 0.000 0.310 288 G C -2.077 172.214 174.900 -1.014 0.000 1.270 288 G CA -0.716 43.578 45.100 -1.344 0.000 0.810 288 G HN 0.574 nan 8.290 nan 0.000 0.493 289 Y N -1.585 118.468 120.300 -0.413 0.000 2.570 289 Y HA 0.889 5.439 4.550 0.000 0.000 0.345 289 Y C -0.192 175.850 175.900 0.237 0.000 1.014 289 Y CA -1.461 56.530 58.100 -0.182 0.000 1.063 289 Y CB 1.931 40.230 38.460 -0.268 0.000 1.272 289 Y HN 1.062 nan 8.280 nan 0.000 0.477 290 A N 1.953 125.022 122.820 0.415 0.000 2.486 290 A HA 0.875 5.195 4.320 0.000 0.000 0.300 290 A C -1.551 176.285 177.584 0.419 0.000 1.048 290 A CA -0.461 51.794 52.037 0.363 0.000 0.696 290 A CB 1.321 20.443 19.000 0.203 0.000 1.278 290 A HN 1.427 nan 8.150 nan 0.000 0.405 291 V N -1.061 119.105 119.914 0.420 0.000 3.147 291 V HA 0.944 5.064 4.120 0.000 0.000 0.306 291 V C -0.193 176.100 176.094 0.332 0.000 1.209 291 V CA -0.538 62.001 62.300 0.399 0.000 1.023 291 V CB 1.333 33.457 31.823 0.502 0.000 1.059 291 V HN 1.321 nan 8.190 nan 0.000 0.435 292 S N 0.032 115.875 115.700 0.238 0.000 2.595 292 S HA 0.864 5.335 4.470 0.000 0.000 0.281 292 S C 0.091 174.512 174.600 -0.297 0.000 1.117 292 S CA 0.179 58.407 58.200 0.047 0.000 0.873 292 S CB 1.788 64.994 63.200 0.009 0.000 1.108 292 S HN 1.770 nan 8.310 nan 0.000 0.477 293 G N 0.260 108.461 108.800 -0.997 0.000 2.588 293 G HA2 0.489 4.449 3.960 0.000 0.000 0.281 293 G HA3 0.489 4.449 3.960 0.000 0.000 0.281 293 G C 1.008 175.666 174.900 -0.404 0.000 1.236 293 G CA 0.003 44.307 45.100 -1.326 0.000 0.969 293 G HN 1.952 nan 8.290 nan 0.000 0.504 294 G N -2.133 106.563 108.800 -0.172 0.000 2.155 294 G HA2 0.204 4.164 3.960 0.000 0.000 0.257 294 G HA3 0.204 4.164 3.960 0.000 0.000 0.257 294 G C 1.466 176.424 174.900 0.095 0.000 0.983 294 G CA 1.088 46.200 45.100 0.020 0.000 0.676 294 G HN 2.566 nan 8.290 nan 0.000 0.528 295 G N -1.407 107.451 108.800 0.097 0.000 2.148 295 G HA2 -0.274 3.686 3.960 0.000 0.000 0.254 295 G HA3 -0.274 3.686 3.960 0.000 0.000 0.254 295 G C 0.400 175.188 174.900 -0.186 0.000 0.981 295 G CA 0.970 45.916 45.100 -0.256 0.000 0.670 295 G HN 1.063 nan 8.290 nan 0.000 0.528 296 R N 0.424 120.873 120.500 -0.085 0.000 2.390 296 R HA 0.509 4.849 4.340 0.000 0.000 0.291 296 R C 1.167 177.473 176.300 0.010 0.000 1.070 296 R CA 0.205 56.277 56.100 -0.048 0.000 1.014 296 R CB 0.889 31.167 30.300 -0.037 0.000 1.007 296 R HN 0.257 nan 8.270 nan 0.000 0.466 297 G N 2.013 110.841 108.800 0.048 0.000 2.543 297 G HA2 0.352 4.312 3.960 0.000 0.000 0.290 297 G HA3 0.352 4.312 3.960 0.000 0.000 0.290 297 G C -0.351 174.648 174.900 0.165 0.000 1.310 297 G CA -0.650 44.547 45.100 0.162 0.000 1.025 297 G HN 0.353 nan 8.290 nan 0.000 0.502 298 I N 0.743 121.465 120.570 0.254 0.000 2.328 298 I HA 0.219 4.389 4.170 0.000 0.000 0.287 298 I C 0.715 176.957 176.117 0.208 0.000 1.012 298 I CA -0.453 60.951 61.300 0.173 0.000 1.195 298 I CB 1.334 39.403 38.000 0.114 0.000 1.350 298 I HN 0.607 nan 8.210 nan 0.000 0.464 299 E N 6.085 126.348 120.200 0.104 0.000 2.285 299 E HA 0.031 4.381 4.350 0.000 0.000 0.194 299 E C 0.417 177.042 176.600 0.042 0.000 0.997 299 E CA 0.934 57.374 56.400 0.067 0.000 0.845 299 E CB 0.457 30.168 29.700 0.019 0.000 0.782 299 E HN 0.547 nan 8.360 nan 0.000 0.491 300 R N -0.981 119.526 120.500 0.012 0.000 2.579 300 R HA 0.374 4.714 4.340 0.000 0.000 0.260 300 R C -1.957 174.285 176.300 -0.097 0.000 1.103 300 R CA -0.482 55.595 56.100 -0.038 0.000 0.942 300 R CB 1.511 31.771 30.300 -0.067 0.000 1.251 300 R HN -0.089 nan 8.270 nan 0.000 0.450 301 V N 3.576 123.413 119.914 -0.128 0.000 2.448 301 V HA 0.387 4.507 4.120 0.000 0.000 0.295 301 V C -0.833 175.114 176.094 -0.244 0.000 1.025 301 V CA -0.751 61.395 62.300 -0.256 0.000 0.859 301 V CB 1.832 33.434 31.823 -0.368 0.000 0.988 301 V HN 0.680 nan 8.190 nan 0.000 0.431 302 D N 4.240 124.469 120.400 -0.284 0.000 2.192 302 D HA 0.670 5.310 4.640 0.000 0.000 0.246 302 D C -0.581 175.739 176.300 0.032 0.000 1.042 302 D CA -0.055 53.863 54.000 -0.137 0.000 0.847 302 D CB 2.460 43.058 40.800 -0.336 0.000 1.186 302 D HN 0.336 nan 8.370 nan 0.000 0.461 303 I N 0.966 121.636 120.570 0.167 0.000 2.498 303 I HA 0.249 4.419 4.170 0.000 0.000 0.290 303 I C -0.423 175.675 176.117 -0.030 0.000 1.032 303 I CA -0.574 60.779 61.300 0.088 0.000 1.073 303 I CB 1.984 39.976 38.000 -0.014 0.000 1.251 303 I HN 0.148 nan 8.210 nan 0.000 0.426 304 S N 6.279 121.795 115.700 -0.306 0.000 2.500 304 S HA 0.614 5.084 4.470 0.000 0.000 0.301 304 S C 0.099 174.477 174.600 -0.372 0.000 1.092 304 S CA -0.623 57.187 58.200 -0.649 0.000 1.030 304 S CB 1.240 63.516 63.200 -1.539 0.000 1.031 304 S HN 0.611 nan 8.310 nan 0.000 0.483 305 L N 2.931 123.977 121.223 -0.296 0.000 2.693 305 L HA 0.379 4.719 4.340 0.000 0.000 0.235 305 L C 0.093 176.860 176.870 -0.172 0.000 1.127 305 L CA -0.048 54.682 54.840 -0.182 0.000 0.914 305 L CB -0.052 41.933 42.059 -0.123 0.000 1.193 305 L HN 0.692 nan 8.230 nan 0.000 0.502 306 D N -1.264 118.998 120.400 -0.230 0.000 2.673 306 D HA 0.228 4.868 4.640 0.000 0.000 0.278 306 D C 1.054 177.260 176.300 -0.156 0.000 1.393 306 D CA 0.025 53.925 54.000 -0.167 0.000 0.805 306 D CB 0.489 41.200 40.800 -0.148 0.000 1.110 306 D HN 0.074 nan 8.370 nan 0.000 0.476 307 G N -0.196 108.508 108.800 -0.159 0.000 2.137 307 G HA2 0.042 4.002 3.960 0.000 0.000 0.237 307 G HA3 0.042 4.002 3.960 0.000 0.000 0.237 307 G C 1.140 176.001 174.900 -0.064 0.000 1.002 307 G CA 0.228 45.285 45.100 -0.070 0.000 0.702 307 G HN 1.421 nan 8.290 nan 0.000 0.515 308 G N -0.945 107.671 108.800 -0.307 0.000 2.143 308 G HA2 -0.302 3.658 3.960 0.000 0.000 0.248 308 G HA3 -0.302 3.658 3.960 0.000 0.000 0.248 308 G C 0.970 175.790 174.900 -0.132 0.000 0.991 308 G CA 1.320 46.190 45.100 -0.383 0.000 0.689 308 G HN 0.989 nan 8.290 nan 0.000 0.522 309 K N -0.510 119.783 120.400 -0.178 0.000 2.062 309 K HA 0.031 4.351 4.320 0.000 0.000 0.205 309 K C 0.880 177.423 176.600 -0.096 0.000 1.051 309 K CA 1.159 57.409 56.287 -0.062 0.000 0.941 309 K CB -0.010 32.450 32.500 -0.066 0.000 0.719 309 K HN 0.449 nan 8.250 nan 0.000 0.440 310 N N -0.935 117.569 118.700 -0.327 0.000 2.225 310 N HA 0.173 4.913 4.740 0.000 0.000 0.298 310 N C -1.650 173.511 175.510 -0.583 0.000 1.076 310 N CA -0.450 52.438 53.050 -0.270 0.000 0.792 310 N CB 1.503 39.897 38.487 -0.155 0.000 1.498 310 N HN -0.028 nan 8.380 nan 0.000 0.474 311 W N 0.728 121.981 121.300 -0.079 0.000 2.819 311 W HA 0.635 5.296 4.660 0.000 0.000 0.337 311 W C -0.343 176.122 176.519 -0.089 0.000 1.077 311 W CA -0.641 56.639 57.345 -0.109 0.000 1.226 311 W CB 1.377 30.749 29.460 -0.147 0.000 1.419 311 W HN -0.027 nan 8.180 nan 0.000 0.502 312 V N 1.414 121.402 119.914 0.124 0.000 2.914 312 V HA 0.371 4.491 4.120 0.000 0.000 0.314 312 V C -0.633 175.490 176.094 0.049 0.000 1.084 312 V CA -1.250 61.084 62.300 0.056 0.000 0.963 312 V CB 2.045 33.871 31.823 0.005 0.000 1.025 312 V HN 0.543 nan 8.190 nan 0.000 0.432 313 E N 2.965 123.177 120.200 0.021 0.000 2.174 313 E HA 0.699 5.049 4.350 0.000 0.000 0.282 313 E C -0.218 176.380 176.600 -0.004 0.000 0.992 313 E CA -0.374 56.025 56.400 -0.002 0.000 0.803 313 E CB 1.637 31.334 29.700 -0.006 0.000 1.090 313 E HN 0.876 nan 8.360 nan 0.000 0.396 314 A N 3.410 126.216 122.820 -0.023 0.000 2.257 314 A HA 0.484 4.804 4.320 0.000 0.000 0.289 314 A C 0.047 177.651 177.584 0.033 0.000 1.095 314 A CA -0.231 51.818 52.037 0.019 0.000 0.836 314 A CB 0.700 19.724 19.000 0.041 0.000 1.111 314 A HN 0.813 nan 8.150 nan 0.000 0.497 315 S N -0.081 115.656 115.700 0.062 0.000 2.672 315 S HA 0.687 5.157 4.470 0.000 0.000 0.276 315 S C -0.157 174.486 174.600 0.072 0.000 1.207 315 S CA -0.703 57.529 58.200 0.053 0.000 1.002 315 S CB 0.841 64.063 63.200 0.037 0.000 0.998 315 S HN 1.010 nan 8.310 nan 0.000 0.542 316 R N 0.086 120.621 120.500 0.059 0.000 2.621 316 R HA 0.678 5.018 4.340 0.000 0.000 0.284 316 R C -1.731 174.562 176.300 -0.011 0.000 0.998 316 R CA -0.592 55.525 56.100 0.028 0.000 0.895 316 R CB 1.552 31.873 30.300 0.034 0.000 1.195 316 R HN 0.646 nan 8.270 nan 0.000 0.450 317 T N 2.021 116.495 114.554 -0.132 0.000 2.933 317 T HA 0.302 4.652 4.350 0.000 0.000 0.305 317 T C -0.325 174.208 174.700 -0.278 0.000 1.092 317 T CA -0.660 61.356 62.100 -0.139 0.000 1.008 317 T CB 2.632 71.432 68.868 -0.113 0.000 1.102 317 T HN 0.617 nan 8.240 nan 0.000 0.469 318 Q N 0.731 120.340 119.800 -0.319 0.000 3.068 318 Q HA 0.331 4.671 4.340 0.000 0.000 0.219 318 Q C -0.121 175.242 176.000 -1.061 0.000 1.163 318 Q CA -0.675 54.701 55.803 -0.712 0.000 0.316 318 Q CB 0.322 28.809 28.738 -0.418 0.000 5.753 318 Q HN 0.614 nan 8.270 nan 0.000 0.323 319 E N 2.579 122.217 120.200 -0.936 0.000 2.529 319 E HA -0.004 4.346 4.350 0.000 0.000 0.259 319 E C -2.311 174.158 176.600 -0.218 0.000 0.966 319 E CA -1.230 54.902 56.400 -0.446 0.000 0.937 319 E CB 0.510 30.116 29.700 -0.157 0.000 0.923 319 E HN 0.091 nan 8.360 nan 0.000 0.468 320 P HA 0.064 nan 4.420 nan 0.000 0.271 320 P C 0.643 177.918 177.300 -0.041 0.000 1.218 320 P CA 0.444 63.508 63.100 -0.061 0.000 0.780 320 P CB 1.072 32.761 31.700 -0.018 0.000 0.901 321 G N 1.561 110.340 108.800 -0.035 0.000 3.757 321 G HA2 -0.287 3.673 3.960 0.000 0.000 0.215 321 G HA3 -0.287 3.673 3.960 0.000 0.000 0.215 321 G C 0.367 175.250 174.900 -0.027 0.000 1.411 321 G CA 0.228 45.313 45.100 -0.024 0.000 0.896 321 G HN 0.766 nan 8.290 nan 0.000 0.581 322 K N 1.992 122.373 120.400 -0.032 0.000 2.586 322 K HA 0.089 4.409 4.320 0.000 0.000 0.280 322 K C 0.549 177.129 176.600 -0.033 0.000 0.972 322 K CA 0.627 56.892 56.287 -0.036 0.000 1.040 322 K CB 0.202 32.679 32.500 -0.038 0.000 0.870 322 K HN 0.575 nan 8.250 nan 0.000 0.497 323 Q N 3.659 123.436 119.800 -0.039 0.000 2.256 323 Q HA 0.043 4.383 4.340 0.000 0.000 0.254 323 Q C -1.436 174.552 176.000 -0.020 0.000 0.916 323 Q CA -0.598 55.187 55.803 -0.030 0.000 0.932 323 Q CB 0.731 29.434 28.738 -0.059 0.000 1.207 323 Q HN 0.555 nan 8.270 nan 0.000 0.426 324 Y N 5.457 125.703 120.300 -0.090 0.000 2.359 324 Y HA 0.369 4.919 4.550 0.000 0.000 0.334 324 Y C -1.019 174.835 175.900 -0.077 0.000 1.058 324 Y CA -0.102 57.950 58.100 -0.081 0.000 1.244 324 Y CB 0.418 38.844 38.460 -0.057 0.000 1.187 324 Y HN 0.518 nan 8.280 nan 0.000 0.510 325 I N 5.625 125.723 120.570 -0.786 0.000 2.498 325 I HA 0.164 4.334 4.170 0.000 0.000 0.290 325 I C 0.690 176.277 176.117 -0.882 0.000 1.032 325 I CA -0.522 60.345 61.300 -0.721 0.000 1.073 325 I CB 2.106 39.813 38.000 -0.489 0.000 1.251 325 I HN 0.678 nan 8.210 nan 0.000 0.426 326 S N 4.210 119.540 115.700 -0.616 0.000 2.335 326 S HA -0.025 4.445 4.470 0.000 0.000 0.217 326 S C 0.605 175.125 174.600 -0.133 0.000 1.032 326 S CA 1.201 59.192 58.200 -0.347 0.000 0.985 326 S CB 0.057 63.210 63.200 -0.080 0.000 0.896 326 S HN 0.682 nan 8.310 nan 0.000 0.445 327 E N 0.527 120.684 120.200 -0.072 0.000 2.173 327 E HA 0.471 4.821 4.350 0.000 0.000 0.249 327 E C -0.835 175.729 176.600 -0.060 0.000 0.923 327 E CA -0.196 56.168 56.400 -0.060 0.000 0.754 327 E CB 1.184 30.846 29.700 -0.064 0.000 1.177 327 E HN 0.516 nan 8.360 nan 0.000 0.430 328 H N -0.005 118.990 119.070 -0.125 0.000 3.046 328 H HA 0.135 4.691 4.556 0.000 0.000 0.363 328 H C 0.790 176.066 175.328 -0.086 0.000 1.203 328 H CA -0.367 55.613 56.048 -0.113 0.000 1.169 328 H CB 1.511 31.180 29.762 -0.155 0.000 1.851 328 H HN 0.315 nan 8.280 nan 0.000 0.546 329 S N 1.244 116.904 115.700 -0.068 0.000 2.399 329 S HA -0.211 4.259 4.470 0.000 0.000 0.231 329 S C 1.955 176.635 174.600 0.134 0.000 1.022 329 S CA 1.379 59.598 58.200 0.033 0.000 0.983 329 S CB -0.447 62.743 63.200 -0.017 0.000 0.803 329 S HN 0.599 nan 8.310 nan 0.000 0.480 330 S N 1.941 117.799 115.700 0.263 0.000 2.453 330 S HA 0.039 4.509 4.470 0.000 0.000 0.231 330 S C 1.052 175.695 174.600 0.072 0.000 1.005 330 S CA 0.254 58.517 58.200 0.105 0.000 0.949 330 S CB -0.884 62.312 63.200 -0.006 0.000 0.774 330 S HN 0.758 nan 8.310 nan 0.000 0.510 331 S N 1.355 117.100 115.700 0.074 0.000 2.584 331 S HA 0.373 4.843 4.470 0.000 0.000 0.273 331 S C -0.836 173.837 174.600 0.122 0.000 1.311 331 S CA -0.792 57.473 58.200 0.108 0.000 1.034 331 S CB 0.679 63.907 63.200 0.047 0.000 0.939 331 S HN 0.180 nan 8.310 nan 0.000 0.513 332 D N 1.864 122.387 120.400 0.204 0.000 2.468 332 D HA 0.155 4.795 4.640 0.000 0.000 0.218 332 D C 1.139 177.515 176.300 0.126 0.000 1.155 332 D CA -0.272 53.845 54.000 0.194 0.000 0.924 332 D CB 1.109 42.112 40.800 0.338 0.000 1.029 332 D HN 0.806 nan 8.370 nan 0.000 0.515 333 K N 0.708 121.041 120.400 -0.112 0.000 2.283 333 K HA -0.112 4.208 4.320 0.000 0.000 0.202 333 K C 0.782 177.219 176.600 -0.272 0.000 1.048 333 K CA 0.623 56.751 56.287 -0.266 0.000 0.948 333 K CB -0.025 32.151 32.500 -0.540 0.000 0.742 333 K HN 0.324 nan 8.250 nan 0.000 0.458 334 W N 1.605 122.988 121.300 0.139 0.000 3.290 334 W HA 0.329 4.989 4.660 -0.000 0.000 0.287 334 W C 0.434 177.044 176.519 0.153 0.000 1.288 334 W CA -0.727 56.692 57.345 0.122 0.000 1.725 334 W CB 0.413 29.933 29.460 0.101 0.000 1.103 334 W HN 0.071 nan 8.180 nan 0.000 0.670 335 A N 0.685 123.710 122.820 0.342 0.000 2.337 335 A HA 0.634 4.954 4.320 0.000 0.000 0.331 335 A C -0.447 177.382 177.584 0.408 0.000 1.137 335 A CA -0.874 51.355 52.037 0.319 0.000 0.807 335 A CB 0.434 19.649 19.000 0.360 0.000 1.250 335 A HN 0.212 nan 8.150 nan 0.000 0.468 336 W N 1.163 122.562 121.300 0.166 0.000 1.979 336 W HA 0.474 5.134 4.660 0.000 0.000 0.359 336 W C -0.978 175.641 176.519 0.167 0.000 1.354 336 W CA -0.925 56.516 57.345 0.161 0.000 1.359 336 W CB -0.977 28.547 29.460 0.106 0.000 1.248 336 W HN 0.365 nan 8.180 nan 0.000 0.641 337 V N 3.013 123.067 119.914 0.235 0.000 2.483 337 V HA 0.286 4.406 4.120 0.000 0.000 0.297 337 V C 0.149 176.155 176.094 -0.146 0.000 1.027 337 V CA -1.127 61.119 62.300 -0.090 0.000 0.855 337 V CB 1.076 32.748 31.823 -0.251 0.000 0.995 337 V HN 0.506 nan 8.190 nan 0.000 0.424 338 L N 5.756 126.827 121.223 -0.253 0.000 2.290 338 L HA 0.526 4.866 4.340 0.000 0.000 0.284 338 L C -0.312 176.485 176.870 -0.121 0.000 1.078 338 L CA -0.149 54.515 54.840 -0.293 0.000 0.815 338 L CB 0.693 42.557 42.059 -0.325 0.000 1.162 338 L HN 0.746 nan 8.230 nan 0.000 0.435 339 F N 1.516 121.369 119.950 -0.163 0.000 2.492 339 F HA 0.751 5.278 4.527 0.000 0.000 0.327 339 F C -0.331 175.411 175.800 -0.096 0.000 1.079 339 F CA -1.044 56.887 58.000 -0.115 0.000 0.967 339 F CB 1.454 40.395 39.000 -0.098 0.000 1.169 339 F HN 0.480 nan 8.300 nan 0.000 0.472 340 E N 2.666 122.956 120.200 0.150 0.000 2.331 340 E HA 0.781 5.131 4.350 0.000 0.000 0.275 340 E C -2.112 174.565 176.600 0.129 0.000 0.895 340 E CA -0.927 55.519 56.400 0.077 0.000 0.753 340 E CB 1.917 31.601 29.700 -0.026 0.000 1.216 340 E HN 1.142 nan 8.360 nan 0.000 0.434 341 A N 2.769 125.657 122.820 0.114 0.000 2.408 341 A HA 0.601 4.921 4.320 0.000 0.000 0.295 341 A C -0.784 176.822 177.584 0.036 0.000 1.040 341 A CA -0.779 51.300 52.037 0.069 0.000 0.707 341 A CB 1.709 20.753 19.000 0.074 0.000 1.235 341 A HN 0.547 nan 8.150 nan 0.000 0.418 342 T N 3.145 117.709 114.554 0.016 0.000 2.780 342 T HA 0.536 4.886 4.350 0.000 0.000 0.294 342 T C 0.286 174.986 174.700 -0.001 0.000 0.949 342 T CA 0.371 62.474 62.100 0.004 0.000 1.074 342 T CB -0.278 68.590 68.868 -0.001 0.000 0.910 342 T HN 0.720 nan 8.240 nan 0.000 0.501 343 I N -0.358 120.208 120.570 -0.005 0.000 3.002 343 I HA 0.679 4.849 4.170 0.000 0.000 0.310 343 I C -0.852 175.256 176.117 -0.015 0.000 1.087 343 I CA -1.050 60.242 61.300 -0.013 0.000 1.017 343 I CB 2.188 40.177 38.000 -0.019 0.000 1.226 343 I HN 0.247 nan 8.210 nan 0.000 0.443 344 D N 3.369 123.757 120.400 -0.019 0.000 2.381 344 D HA 0.416 5.056 4.640 0.000 0.000 0.235 344 D C -0.936 175.351 176.300 -0.021 0.000 1.068 344 D CA -0.013 53.976 54.000 -0.018 0.000 0.832 344 D CB 2.342 43.132 40.800 -0.017 0.000 1.101 344 D HN 0.553 nan 8.370 nan 0.000 0.515 345 V N 1.094 120.997 119.914 -0.018 0.000 2.409 345 V HA 0.547 4.667 4.120 0.000 0.000 0.291 345 V C 0.614 176.699 176.094 -0.016 0.000 1.020 345 V CA -0.533 61.755 62.300 -0.019 0.000 0.848 345 V CB 1.507 33.319 31.823 -0.018 0.000 0.990 345 V HN 0.485 nan 8.190 nan 0.000 0.430 346 S N 2.462 118.152 115.700 -0.017 0.000 2.632 346 S HA 0.335 4.806 4.470 0.000 0.000 0.237 346 S C 0.244 174.836 174.600 -0.013 0.000 1.037 346 S CA 0.218 58.410 58.200 -0.014 0.000 1.009 346 S CB 0.099 63.290 63.200 -0.014 0.000 0.974 346 S HN 1.120 nan 8.310 nan 0.000 0.544 347 Q N 0.138 119.929 119.800 -0.015 0.000 2.630 347 Q HA 0.346 4.686 4.340 0.000 0.000 0.295 347 Q C -1.648 174.343 176.000 -0.015 0.000 0.944 347 Q CA -0.492 55.303 55.803 -0.014 0.000 0.766 347 Q CB 1.302 30.031 28.738 -0.016 0.000 1.471 347 Q HN 0.108 nan 8.270 nan 0.000 0.416 348 T N 2.284 116.831 114.554 -0.012 0.000 2.817 348 T HA 0.284 4.634 4.350 0.000 0.000 0.295 348 T C -0.960 173.730 174.700 -0.016 0.000 0.958 348 T CA 0.625 62.718 62.100 -0.011 0.000 1.157 348 T CB 0.025 68.889 68.868 -0.007 0.000 0.898 348 T HN 0.446 nan 8.240 nan 0.000 0.536 349 T N 4.118 118.661 114.554 -0.018 0.000 2.881 349 T HA 0.277 4.627 4.350 0.000 0.000 0.291 349 T C -0.329 174.355 174.700 -0.025 0.000 0.990 349 T CA -0.788 61.296 62.100 -0.027 0.000 0.976 349 T CB 1.593 70.441 68.868 -0.034 0.000 0.970 349 T HN 0.568 nan 8.240 nan 0.000 0.438 350 E N 2.816 122.999 120.200 -0.027 0.000 2.166 350 E HA 0.305 4.655 4.350 0.000 0.000 0.279 350 E C -0.383 176.191 176.600 -0.043 0.000 1.095 350 E CA -0.370 56.017 56.400 -0.022 0.000 0.888 350 E CB 0.741 30.436 29.700 -0.009 0.000 1.041 350 E HN 0.493 nan 8.360 nan 0.000 0.414 351 V N 6.369 126.260 119.914 -0.039 0.000 2.427 351 V HA 0.505 4.625 4.120 0.000 0.000 0.286 351 V C -0.528 175.549 176.094 -0.029 0.000 1.034 351 V CA -0.469 61.800 62.300 -0.053 0.000 0.893 351 V CB 1.020 32.814 31.823 -0.048 0.000 0.982 351 V HN 0.565 nan 8.190 nan 0.000 0.452 352 I N 6.279 126.826 120.570 -0.038 0.000 2.509 352 I HA 0.793 4.963 4.170 0.000 0.000 0.293 352 I C 0.043 176.209 176.117 0.082 0.000 1.020 352 I CA -0.771 60.563 61.300 0.057 0.000 1.088 352 I CB 1.910 39.975 38.000 0.108 0.000 1.267 352 I HN 0.800 nan 8.210 nan 0.000 0.430 353 A N 6.609 129.477 122.820 0.081 0.000 2.355 353 A HA 0.837 5.157 4.320 0.000 0.000 0.317 353 A C -0.809 176.692 177.584 -0.137 0.000 1.094 353 A CA -0.599 51.397 52.037 -0.069 0.000 0.764 353 A CB 1.333 20.218 19.000 -0.193 0.000 1.230 353 A HN 0.790 nan 8.150 nan 0.000 0.448 354 K N 0.941 121.142 120.400 -0.332 0.000 2.508 354 K HA 0.864 5.184 4.320 0.000 0.000 0.260 354 K C -0.834 175.534 176.600 -0.387 0.000 0.949 354 K CA -0.617 55.424 56.287 -0.409 0.000 0.834 354 K CB 2.299 34.296 32.500 -0.839 0.000 1.365 354 K HN 0.955 nan 8.250 nan 0.000 0.437 355 A N 1.328 124.003 122.820 -0.241 0.000 2.384 355 A HA 0.753 5.073 4.320 0.000 0.000 0.312 355 A C -1.221 176.292 177.584 -0.117 0.000 1.113 355 A CA -0.840 51.093 52.037 -0.173 0.000 0.779 355 A CB 1.885 20.837 19.000 -0.081 0.000 1.307 355 A HN 0.392 nan 8.150 nan 0.000 0.436 356 V N 2.524 122.382 119.914 -0.093 0.000 2.623 356 V HA 0.380 4.500 4.120 0.000 0.000 0.304 356 V C -0.854 175.231 176.094 -0.014 0.000 1.054 356 V CA -0.725 61.539 62.300 -0.059 0.000 0.882 356 V CB 1.719 33.488 31.823 -0.091 0.000 1.002 356 V HN 1.111 nan 8.190 nan 0.000 0.424 357 D N 3.004 123.408 120.400 0.006 0.000 2.451 357 D HA 0.167 4.807 4.640 0.000 0.000 0.259 357 D C 1.427 177.737 176.300 0.015 0.000 1.201 357 D CA 0.148 54.164 54.000 0.026 0.000 1.028 357 D CB 1.200 42.017 40.800 0.028 0.000 1.095 357 D HN 0.458 nan 8.370 nan 0.000 0.539 358 S N -0.922 114.791 115.700 0.022 0.000 2.440 358 S HA -0.113 4.357 4.470 0.000 0.000 0.238 358 S C 1.639 176.235 174.600 -0.007 0.000 1.010 358 S CA 0.716 58.919 58.200 0.007 0.000 0.972 358 S CB -0.652 62.550 63.200 0.002 0.000 0.774 358 S HN 0.675 nan 8.310 nan 0.000 0.501 359 A N 0.220 123.035 122.820 -0.008 0.000 2.379 359 A HA 0.771 5.091 4.320 0.000 0.000 0.236 359 A C 1.415 178.993 177.584 -0.010 0.000 1.272 359 A CA 0.470 52.500 52.037 -0.012 0.000 0.886 359 A CB -0.896 18.096 19.000 -0.013 0.000 0.962 359 A HN 1.585 nan 8.150 nan 0.000 0.504 360 A N -0.363 122.450 122.820 -0.011 0.000 2.861 360 A HA -0.181 4.139 4.320 0.000 0.000 0.261 360 A C 0.260 177.837 177.584 -0.010 0.000 1.351 360 A CA 0.754 52.782 52.037 -0.015 0.000 0.904 360 A CB -2.641 16.350 19.000 -0.016 0.000 1.076 360 A HN 0.570 nan 8.150 nan 0.000 0.729 361 N N -0.334 118.364 118.700 -0.002 0.000 2.479 361 N HA 0.375 5.115 4.740 0.000 0.000 0.257 361 N C 0.396 175.913 175.510 0.011 0.000 1.232 361 N CA 0.877 53.932 53.050 0.008 0.000 0.920 361 N CB 1.367 39.863 38.487 0.015 0.000 1.105 361 N HN 1.114 nan 8.380 nan 0.000 0.444 362 V N -0.427 119.503 119.914 0.027 0.000 2.994 362 V HA 0.449 4.569 4.120 0.000 0.000 0.318 362 V C -0.066 176.087 176.094 0.099 0.000 1.085 362 V CA -0.993 61.337 62.300 0.049 0.000 0.998 362 V CB 1.730 33.589 31.823 0.061 0.000 1.063 362 V HN 0.483 nan 8.190 nan 0.000 0.447 363 Q N 2.612 122.515 119.800 0.172 0.000 2.261 363 Q HA 0.440 4.780 4.340 0.000 0.000 0.252 363 Q C -2.448 173.693 176.000 0.236 0.000 0.915 363 Q CA -1.852 54.095 55.803 0.241 0.000 0.915 363 Q CB 1.586 30.533 28.738 0.349 0.000 1.204 363 Q HN 0.663 nan 8.270 nan 0.000 0.421 364 P HA -0.088 nan 4.420 nan 0.000 0.268 364 P C -0.017 176.990 177.300 -0.488 0.000 1.205 364 P CA 0.273 63.304 63.100 -0.115 0.000 0.771 364 P CB 0.980 32.639 31.700 -0.068 0.000 0.858 365 E N 2.599 122.330 120.200 -0.780 0.000 2.051 365 E HA -0.170 4.180 4.350 0.000 0.000 0.192 365 E C -0.171 175.966 176.600 -0.772 0.000 0.991 365 E CA 1.080 56.552 56.400 -1.547 0.000 0.799 365 E CB 0.107 29.069 29.700 -1.230 0.000 0.748 365 E HN 0.546 nan 8.360 nan 0.000 0.449 366 N N -0.843 117.619 118.700 -0.396 0.000 2.314 366 N HA 0.087 4.827 4.740 0.000 0.000 0.294 366 N C 0.750 176.216 175.510 -0.074 0.000 1.029 366 N CA -0.216 52.727 53.050 -0.179 0.000 0.845 366 N CB 2.392 40.800 38.487 -0.132 0.000 1.321 366 N HN -0.161 nan 8.380 nan 0.000 0.481 367 V N 0.786 120.699 119.914 -0.002 0.000 2.252 367 V HA -0.354 3.766 4.120 0.000 0.000 0.255 367 V C 1.550 177.721 176.094 0.129 0.000 1.071 367 V CA 1.795 64.142 62.300 0.079 0.000 1.050 367 V CB -0.762 31.141 31.823 0.134 0.000 0.654 367 V HN 0.639 nan 8.190 nan 0.000 0.448 368 E N 1.864 122.120 120.200 0.092 0.000 2.169 368 E HA -0.241 4.109 4.350 0.000 0.000 0.202 368 E C 2.389 179.037 176.600 0.079 0.000 1.016 368 E CA 2.193 58.637 56.400 0.073 0.000 0.817 368 E CB -0.635 29.062 29.700 -0.006 0.000 0.736 368 E HN 0.929 nan 8.360 nan 0.000 0.462 369 S N -0.485 115.237 115.700 0.037 0.000 2.453 369 S HA -0.068 4.402 4.470 0.000 0.000 0.231 369 S C 1.752 176.389 174.600 0.061 0.000 1.005 369 S CA 0.856 59.071 58.200 0.026 0.000 0.949 369 S CB -0.006 63.182 63.200 -0.020 0.000 0.774 369 S HN 0.220 nan 8.310 nan 0.000 0.510 370 V N -4.586 115.382 119.914 0.089 0.000 3.477 370 V HA 0.441 4.561 4.120 0.000 0.000 0.297 370 V C 0.420 176.598 176.094 0.139 0.000 1.433 370 V CA -1.362 60.992 62.300 0.089 0.000 1.052 370 V CB -1.531 30.320 31.823 0.047 0.000 0.895 370 V HN 0.492 nan 8.190 nan 0.000 0.438 371 W N 4.181 125.480 121.300 -0.002 0.000 2.343 371 W HA 0.321 4.981 4.660 0.000 0.000 0.337 371 W C 0.349 176.872 176.519 0.007 0.000 1.320 371 W CA 1.276 58.624 57.345 0.006 0.000 1.290 371 W CB 0.295 29.755 29.460 0.000 0.000 1.206 371 W HN 0.706 nan 8.180 nan 0.000 0.565 372 N N 3.746 122.196 118.700 -0.417 0.000 2.308 372 N HA 0.225 4.965 4.740 0.000 0.000 0.283 372 N C -0.204 174.784 175.510 -0.871 0.000 1.105 372 N CA -0.890 51.965 53.050 -0.325 0.000 0.840 372 N CB 1.196 39.610 38.487 -0.122 0.000 1.633 372 N HN 0.326 nan 8.380 nan 0.000 0.476 373 L N 0.606 121.565 121.223 -0.439 0.000 2.034 373 L HA -0.115 4.225 4.340 0.000 0.000 0.217 373 L C 1.990 178.719 176.870 -0.235 0.000 1.077 373 L CA 1.860 56.469 54.840 -0.385 0.000 0.769 373 L CB -0.652 41.128 42.059 -0.465 0.000 0.890 373 L HN 0.717 nan 8.230 nan 0.000 0.435 374 R N -0.237 120.197 120.500 -0.111 0.000 2.307 374 R HA 0.172 4.512 4.340 0.000 0.000 0.199 374 R C 1.168 177.441 176.300 -0.045 0.000 1.000 374 R CA 0.583 56.701 56.100 0.030 0.000 1.023 374 R CB -0.979 29.384 30.300 0.105 0.000 0.908 374 R HN 0.527 nan 8.270 nan 0.000 0.473 375 G N 1.044 109.708 108.800 -0.226 0.000 2.273 375 G HA2 -0.261 3.699 3.960 0.000 0.000 0.280 375 G HA3 -0.261 3.699 3.960 0.000 0.000 0.280 375 G C 0.219 175.066 174.900 -0.088 0.000 1.047 375 G CA 0.584 45.550 45.100 -0.223 0.000 0.869 375 G HN 0.286 nan 8.290 nan 0.000 0.502 376 V N -2.774 117.093 119.914 -0.078 0.000 2.713 376 V HA 0.805 4.925 4.120 0.000 0.000 0.307 376 V C 1.526 177.602 176.094 -0.029 0.000 1.052 376 V CA -0.580 61.711 62.300 -0.015 0.000 0.967 376 V CB 1.679 33.530 31.823 0.047 0.000 1.019 376 V HN 1.031 nan 8.190 nan 0.000 0.459 377 L N -0.126 121.088 121.223 -0.015 0.000 3.717 377 L HA -0.151 4.189 4.340 0.000 0.000 0.411 377 L C 0.547 177.424 176.870 0.012 0.000 1.233 377 L CA 0.638 55.482 54.840 0.007 0.000 0.917 377 L CB -1.472 40.608 42.059 0.036 0.000 1.902 377 L HN 1.095 nan 8.230 nan 0.000 0.894 378 N N 1.378 120.075 118.700 -0.005 0.000 2.412 378 N HA 0.059 4.799 4.740 0.000 0.000 0.279 378 N C 1.095 176.626 175.510 0.035 0.000 1.287 378 N CA 1.061 54.115 53.050 0.008 0.000 0.948 378 N CB 0.533 39.020 38.487 -0.000 0.000 1.255 378 N HN 0.344 nan 8.380 nan 0.000 0.485 379 T N -0.747 113.841 114.554 0.056 0.000 3.132 379 T HA 0.226 4.576 4.350 0.000 0.000 0.274 379 T C 0.462 175.230 174.700 0.113 0.000 1.011 379 T CA -0.573 61.582 62.100 0.092 0.000 0.899 379 T CB -0.327 68.611 68.868 0.116 0.000 1.089 379 T HN 0.229 nan 8.240 nan 0.000 0.543 380 S N 2.170 117.915 115.700 0.074 0.000 2.777 380 S HA -0.061 4.409 4.470 0.000 0.000 0.333 380 S C 0.108 174.839 174.600 0.217 0.000 1.226 380 S CA -0.038 58.203 58.200 0.068 0.000 1.011 380 S CB -0.116 63.119 63.200 0.059 0.000 0.697 380 S HN 0.493 nan 8.310 nan 0.000 0.481 381 W N 3.510 124.853 121.300 0.072 0.000 2.322 381 W HA 0.088 4.748 4.660 0.000 0.000 0.328 381 W C 1.034 177.646 176.519 0.154 0.000 1.395 381 W CA -0.557 56.853 57.345 0.108 0.000 1.267 381 W CB -1.086 28.460 29.460 0.142 0.000 1.259 381 W HN 0.670 nan 8.180 nan 0.000 0.560 382 H N 4.265 123.493 119.070 0.263 0.000 2.955 382 H HA 0.194 4.750 4.556 0.000 0.000 0.290 382 H C 0.100 175.531 175.328 0.173 0.000 1.047 382 H CA -0.130 56.023 56.048 0.175 0.000 1.484 382 H CB 0.389 30.218 29.762 0.112 0.000 1.501 382 H HN 0.230 nan 8.280 nan 0.000 0.521 383 R N 4.481 125.234 120.500 0.422 0.000 2.387 383 R HA 0.340 4.680 4.340 0.000 0.000 0.314 383 R C -0.846 175.499 176.300 0.075 0.000 0.958 383 R CA -0.928 55.288 56.100 0.194 0.000 0.846 383 R CB 1.881 32.302 30.300 0.201 0.000 1.147 383 R HN 0.368 nan 8.270 nan 0.000 0.447 384 V N 0.613 120.504 119.914 -0.038 0.000 2.919 384 V HA 0.676 4.796 4.120 0.000 0.000 0.316 384 V C -1.072 175.014 176.094 -0.014 0.000 1.077 384 V CA -1.152 61.117 62.300 -0.053 0.000 0.977 384 V CB 1.962 33.705 31.823 -0.134 0.000 1.039 384 V HN 0.559 nan 8.190 nan 0.000 0.441 385 L N 3.439 124.660 121.223 -0.004 0.000 2.343 385 L HA 0.655 4.995 4.340 0.000 0.000 0.278 385 L C -0.833 176.034 176.870 -0.004 0.000 0.996 385 L CA -0.280 54.561 54.840 0.002 0.000 0.831 385 L CB 1.163 43.231 42.059 0.015 0.000 1.232 385 L HN 0.761 nan 8.230 nan 0.000 0.413 386 L N 5.381 126.598 121.223 -0.010 0.000 2.295 386 L HA 0.631 4.971 4.340 0.000 0.000 0.285 386 L C 0.124 176.989 176.870 -0.007 0.000 1.035 386 L CA -0.623 54.211 54.840 -0.011 0.000 0.806 386 L CB 1.397 43.447 42.059 -0.016 0.000 1.214 386 L HN 0.573 nan 8.230 nan 0.000 0.426 387 R N 2.691 123.188 120.500 -0.005 0.000 2.750 387 R HA 0.523 4.863 4.340 0.000 0.000 0.281 387 R C -0.958 175.340 176.300 -0.003 0.000 0.972 387 R CA -0.935 55.164 56.100 -0.003 0.000 0.912 387 R CB 2.329 32.630 30.300 0.001 0.000 1.187 387 R HN 0.556 nan 8.270 nan 0.000 0.464 388 L N 3.021 124.242 121.223 -0.004 0.000 2.375 388 L HA 0.288 4.628 4.340 0.000 0.000 0.276 388 L C 0.609 177.478 176.870 -0.002 0.000 1.162 388 L CA -0.220 54.618 54.840 -0.004 0.000 0.991 388 L CB 0.640 42.696 42.059 -0.005 0.000 1.315 388 L HN 0.717 nan 8.230 nan 0.000 0.431 389 G N 0.000 108.799 108.800 -0.002 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 45.100 45.100 -0.000 0.000 0.502 389 G HN 0.000 nan 8.290 nan 0.000 0.925