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 2cw0_1_K DATA FIRST_RESID 1 DATA SEQUENCE MLDSKLKAPV FTVRTQGREY GEFVLEPLER GFGVTLGNPL RRILLSSIPG DATA SEQUENCE TAVTSVYIED VLHEFSTIPG VKEDVVEIIL NLKELVVRFL NPSLQTVTLL DATA SEQUENCE LKAEGPKEVK ARDFLPVADV EIMNPDLHIA TLEEGGRLNM EVRVDRGVGY DATA SEQUENCE VPAEKHGIKD RINAIPVDAV FSPVRRVAFQ VEDTRLGQRT DLDKLTLRIW DATA SEQUENCE TDGSVTPLEA LNQAVEILRE HLTYFSNPQ 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.296 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 L N -0.591 120.629 121.223 -0.006 0.000 2.500 2 L HA 0.246 4.586 4.340 0.000 0.000 0.219 2 L C 1.320 178.186 176.870 -0.007 0.000 1.057 2 L CA 0.433 55.269 54.840 -0.006 0.000 0.854 2 L CB -0.049 42.007 42.059 -0.005 0.000 1.078 2 L HN 0.834 nan 8.230 nan 0.000 0.480 3 D N -0.169 120.226 120.400 -0.008 0.000 2.970 3 D HA -0.021 4.619 4.640 0.000 0.000 0.236 3 D C 1.963 178.255 176.300 -0.013 0.000 1.415 3 D CA 1.230 55.223 54.000 -0.010 0.000 1.279 3 D CB 0.137 40.931 40.800 -0.010 0.000 0.932 3 D HN 0.015 nan 8.370 nan 0.000 0.216 4 S N 0.627 116.318 115.700 -0.015 0.000 2.390 4 S HA -0.274 4.196 4.470 0.000 0.000 0.234 4 S C 1.834 176.422 174.600 -0.020 0.000 1.063 4 S CA 1.998 60.187 58.200 -0.018 0.000 1.108 4 S CB -0.396 62.794 63.200 -0.017 0.000 0.975 4 S HN 0.173 nan 8.310 nan 0.000 0.442 5 K N -0.028 120.363 120.400 -0.016 0.000 2.374 5 K HA 0.415 4.735 4.320 0.000 0.000 0.196 5 K C 1.557 178.150 176.600 -0.012 0.000 1.023 5 K CA 0.069 56.347 56.287 -0.015 0.000 1.103 5 K CB -0.056 32.437 32.500 -0.013 0.000 0.848 5 K HN 0.345 nan 8.250 nan 0.000 0.528 6 L N 0.550 121.766 121.223 -0.011 0.000 2.253 6 L HA 0.178 4.518 4.340 0.000 0.000 0.205 6 L C 1.658 178.523 176.870 -0.007 0.000 1.078 6 L CA 1.415 56.251 54.840 -0.007 0.000 0.805 6 L CB -0.136 41.919 42.059 -0.006 0.000 0.963 6 L HN -0.008 nan 8.230 nan 0.000 0.459 7 K N 0.377 120.769 120.400 -0.012 0.000 2.574 7 K HA 0.067 4.387 4.320 0.000 0.000 0.193 7 K C 0.741 177.332 176.600 -0.016 0.000 1.035 7 K CA 0.431 56.709 56.287 -0.014 0.000 0.982 7 K CB -0.146 32.341 32.500 -0.021 0.000 0.795 7 K HN 0.368 nan 8.250 nan 0.000 0.491 8 A N 2.520 125.332 122.820 -0.014 0.000 2.555 8 A HA 0.092 4.412 4.320 0.000 0.000 0.233 8 A C -2.114 175.473 177.584 0.005 0.000 1.060 8 A CA -0.897 51.134 52.037 -0.010 0.000 0.759 8 A CB -0.292 18.704 19.000 -0.006 0.000 0.995 8 A HN 0.189 nan 8.150 nan 0.000 0.506 9 P HA 0.151 nan 4.420 nan 0.000 0.267 9 P C -0.793 176.547 177.300 0.067 0.000 1.195 9 P CA 0.120 63.243 63.100 0.039 0.000 0.773 9 P CB 0.347 32.081 31.700 0.056 0.000 0.837 10 V N 4.037 123.995 119.914 0.073 0.000 2.289 10 V HA 0.109 4.229 4.120 0.000 0.000 0.272 10 V C 1.002 177.176 176.094 0.134 0.000 1.026 10 V CA -0.238 62.120 62.300 0.096 0.000 0.807 10 V CB 0.033 31.888 31.823 0.054 0.000 1.044 10 V HN 0.535 nan 8.190 nan 0.000 0.443 11 F N 3.197 123.161 119.950 0.023 0.000 2.158 11 F HA -0.284 4.243 4.527 0.000 0.000 0.299 11 F C 1.765 177.598 175.800 0.054 0.000 1.060 11 F CA 2.086 60.111 58.000 0.043 0.000 1.284 11 F CB -0.377 38.647 39.000 0.040 0.000 1.035 11 F HN 0.627 nan 8.300 nan 0.000 0.496 12 T N 0.666 115.264 114.554 0.075 0.000 1.744 12 T HA -0.142 4.208 4.350 0.000 0.000 0.678 12 T C 0.164 174.792 174.700 -0.121 0.000 0.974 12 T CA 0.334 62.425 62.100 -0.015 0.000 3.704 12 T CB -1.162 67.677 68.868 -0.049 0.000 1.704 12 T HN 0.118 nan 8.240 nan 0.000 0.313 13 V N 4.585 124.479 119.914 -0.034 0.000 3.336 13 V HA 0.555 4.675 4.120 0.000 0.000 0.304 13 V C 1.013 176.960 176.094 -0.245 0.000 1.073 13 V CA -0.467 61.767 62.300 -0.111 0.000 1.074 13 V CB 1.440 33.332 31.823 0.115 0.000 1.161 13 V HN 0.783 nan 8.190 nan 0.000 0.460 14 R N 0.390 120.622 120.500 -0.447 0.000 3.107 14 R HA 0.227 4.567 4.340 0.000 0.000 0.224 14 R C -0.814 175.149 176.300 -0.561 0.000 1.734 14 R CA -0.178 55.667 56.100 -0.425 0.000 1.303 14 R CB 1.350 31.395 30.300 -0.426 0.000 1.570 14 R HN 0.792 nan 8.270 nan 0.000 0.606 15 T N 0.062 114.391 114.554 -0.375 0.000 2.944 15 T HA 0.279 4.629 4.350 0.000 0.000 0.284 15 T C -0.668 173.904 174.700 -0.213 0.000 1.010 15 T CA -0.239 61.669 62.100 -0.321 0.000 1.025 15 T CB 1.553 70.342 68.868 -0.133 0.000 1.079 15 T HN 0.357 nan 8.240 nan 0.000 0.516 16 Q N 2.181 121.885 119.800 -0.161 0.000 2.786 16 Q HA 0.438 4.778 4.340 0.000 0.000 0.240 16 Q C 0.469 176.466 176.000 -0.005 0.000 0.928 16 Q CA 0.196 55.956 55.803 -0.070 0.000 0.721 16 Q CB 0.503 29.210 28.738 -0.051 0.000 1.318 16 Q HN 1.191 nan 8.270 nan 0.000 0.474 17 G N 4.104 112.906 108.800 0.003 0.000 2.574 17 G HA2 -0.387 3.573 3.960 0.000 0.000 0.301 17 G HA3 -0.387 3.573 3.960 0.000 0.000 0.301 17 G C 0.441 175.365 174.900 0.040 0.000 1.166 17 G CA 0.672 45.788 45.100 0.026 0.000 0.971 17 G HN 0.645 nan 8.290 nan 0.000 0.542 18 R N -0.021 120.513 120.500 0.058 0.000 2.492 18 R HA 0.292 4.632 4.340 0.000 0.000 0.219 18 R C 2.110 178.471 176.300 0.101 0.000 0.886 18 R CA 0.659 56.803 56.100 0.072 0.000 1.003 18 R CB 0.229 30.566 30.300 0.063 0.000 1.345 18 R HN 0.439 nan 8.270 nan 0.000 0.631 19 E N 0.591 120.860 120.200 0.116 0.000 2.076 19 E HA 0.029 4.379 4.350 0.000 0.000 0.190 19 E C 0.056 176.781 176.600 0.208 0.000 0.979 19 E CA 1.076 57.573 56.400 0.162 0.000 0.807 19 E CB 0.199 29.995 29.700 0.160 0.000 0.761 19 E HN 0.218 nan 8.360 nan 0.000 0.454 20 Y N -1.200 119.071 120.300 -0.049 0.000 2.631 20 Y HA 0.583 5.133 4.550 0.000 0.000 0.328 20 Y C -0.346 175.430 175.900 -0.206 0.000 1.118 20 Y CA -0.651 57.316 58.100 -0.221 0.000 1.206 20 Y CB 2.018 40.313 38.460 -0.274 0.000 1.337 20 Y HN -0.019 nan 8.280 nan 0.000 0.515 21 G N 2.898 111.200 108.800 -0.830 0.000 1.834 21 G HA2 0.133 4.093 3.960 0.000 0.000 0.247 21 G HA3 0.133 4.093 3.960 0.000 0.000 0.247 21 G C -2.117 172.046 174.900 -1.229 0.000 1.691 21 G CA -0.896 43.647 45.100 -0.929 0.000 0.922 21 G HN 0.564 nan 8.290 nan 0.000 0.682 22 E N 0.526 119.914 120.200 -1.354 0.000 2.314 22 E HA 0.733 5.083 4.350 0.000 0.000 0.262 22 E C -1.038 174.774 176.600 -1.313 0.000 1.093 22 E CA -0.559 55.273 56.400 -0.947 0.000 0.908 22 E CB 1.543 30.873 29.700 -0.616 0.000 1.091 22 E HN 0.329 nan 8.360 nan 0.000 0.425 23 F N 0.217 120.021 119.950 -0.242 0.000 2.831 23 F HA 0.223 4.750 4.527 0.000 0.000 0.346 23 F C -0.853 174.790 175.800 -0.261 0.000 1.224 23 F CA -0.946 56.871 58.000 -0.306 0.000 1.048 23 F CB 1.290 40.104 39.000 -0.310 0.000 1.339 23 F HN 0.086 nan 8.300 nan 0.000 0.514 24 V N 4.377 124.194 119.914 -0.162 0.000 2.394 24 V HA 0.414 4.534 4.120 0.000 0.000 0.282 24 V C -0.621 175.398 176.094 -0.125 0.000 1.031 24 V CA -0.639 61.596 62.300 -0.108 0.000 0.881 24 V CB 1.850 33.615 31.823 -0.096 0.000 0.982 24 V HN 0.526 nan 8.190 nan 0.000 0.451 25 L N 4.987 126.179 121.223 -0.051 0.000 2.313 25 L HA 0.520 4.860 4.340 0.000 0.000 0.273 25 L C 0.492 177.374 176.870 0.020 0.000 1.028 25 L CA 0.086 54.920 54.840 -0.010 0.000 0.871 25 L CB 0.591 42.671 42.059 0.035 0.000 1.242 25 L HN 0.581 nan 8.230 nan 0.000 0.434 26 E N 5.052 125.261 120.200 0.016 0.000 2.485 26 E HA -0.012 4.338 4.350 0.000 0.000 0.266 26 E C -2.170 174.438 176.600 0.014 0.000 1.137 26 E CA -0.827 55.581 56.400 0.015 0.000 1.010 26 E CB -0.110 29.598 29.700 0.013 0.000 0.986 26 E HN 0.378 nan 8.360 nan 0.000 0.460 27 P HA -0.218 nan 4.420 nan 0.000 0.224 27 P C -1.084 176.199 177.300 -0.028 0.000 1.016 27 P CA 1.173 64.266 63.100 -0.011 0.000 0.793 27 P CB -0.125 31.565 31.700 -0.016 0.000 0.648 28 L N 2.499 123.706 121.223 -0.028 0.000 2.436 28 L HA 0.313 4.653 4.340 0.000 0.000 0.268 28 L C 0.895 177.712 176.870 -0.088 0.000 0.974 28 L CA -1.239 53.563 54.840 -0.063 0.000 0.826 28 L CB 1.850 43.937 42.059 0.047 0.000 1.291 28 L HN 0.171 nan 8.230 nan 0.000 0.406 29 E N 1.800 121.832 120.200 -0.280 0.000 2.516 29 E HA -0.120 4.230 4.350 0.000 0.000 0.270 29 E C 0.191 176.825 176.600 0.057 0.000 1.130 29 E CA 0.158 56.435 56.400 -0.204 0.000 1.023 29 E CB 0.402 29.803 29.700 -0.499 0.000 1.004 29 E HN 0.382 nan 8.360 nan 0.000 0.463 30 R N 0.544 121.097 120.500 0.088 0.000 2.498 30 R HA 0.083 4.423 4.340 0.000 0.000 0.334 30 R C 0.539 176.961 176.300 0.203 0.000 1.106 30 R CA 1.054 57.228 56.100 0.123 0.000 0.995 30 R CB -1.037 29.313 30.300 0.083 0.000 0.989 30 R HN 0.694 nan 8.270 nan 0.000 0.455 31 G N 3.396 112.323 108.800 0.211 0.000 2.141 31 G HA2 -0.221 3.739 3.960 0.000 0.000 0.164 31 G HA3 -0.221 3.739 3.960 0.000 0.000 0.164 31 G C -0.031 174.990 174.900 0.201 0.000 1.009 31 G CA -0.293 44.915 45.100 0.181 0.000 0.677 31 G HN 0.586 nan 8.290 nan 0.000 0.508 32 F N 1.048 121.017 119.950 0.032 0.000 2.746 32 F HA 0.308 4.835 4.527 0.000 0.000 0.297 32 F C 2.473 178.294 175.800 0.034 0.000 1.113 32 F CA 0.997 59.010 58.000 0.023 0.000 1.367 32 F CB 0.086 39.095 39.000 0.015 0.000 1.111 32 F HN 0.205 nan 8.300 nan 0.000 0.590 33 G N -0.086 108.845 108.800 0.218 0.000 2.450 33 G HA2 -0.176 3.784 3.960 0.000 0.000 0.220 33 G HA3 -0.176 3.784 3.960 0.000 0.000 0.220 33 G C 1.741 176.753 174.900 0.187 0.000 1.130 33 G CA 1.387 46.603 45.100 0.194 0.000 0.760 33 G HN 0.229 nan 8.290 nan 0.000 0.557 34 V N 0.837 120.838 119.914 0.145 0.000 2.283 34 V HA -0.111 4.009 4.120 0.000 0.000 0.239 34 V C 3.043 179.079 176.094 -0.096 0.000 1.035 34 V CA 2.186 64.548 62.300 0.102 0.000 1.018 34 V CB -1.110 30.779 31.823 0.109 0.000 0.658 34 V HN 0.383 nan 8.190 nan 0.000 0.459 35 T N 0.640 115.110 114.554 -0.138 0.000 2.836 35 T HA -0.215 4.135 4.350 0.000 0.000 0.268 35 T C 1.656 176.234 174.700 -0.203 0.000 1.080 35 T CA 1.605 63.566 62.100 -0.232 0.000 1.128 35 T CB -0.262 68.332 68.868 -0.457 0.000 0.839 35 T HN 0.265 nan 8.240 nan 0.000 0.507 36 L N -0.452 120.678 121.223 -0.154 0.000 2.349 36 L HA 0.256 4.596 4.340 0.000 0.000 0.200 36 L C 2.873 179.596 176.870 -0.246 0.000 1.064 36 L CA 0.632 55.397 54.840 -0.125 0.000 0.821 36 L CB -0.960 41.093 42.059 -0.011 0.000 1.027 36 L HN 0.323 nan 8.230 nan 0.000 0.476 37 G N 0.507 109.059 108.800 -0.414 0.000 2.877 37 G HA2 -0.359 3.601 3.960 0.000 0.000 0.211 37 G HA3 -0.359 3.601 3.960 0.000 0.000 0.211 37 G C 1.075 175.429 174.900 -0.910 0.000 1.367 37 G CA 1.262 45.781 45.100 -0.968 0.000 0.807 37 G HN 0.350 nan 8.290 nan 0.000 0.666 38 N N 1.092 119.180 118.700 -1.020 0.000 2.090 38 N HA -0.201 4.539 4.740 0.000 0.000 0.196 38 N C -0.169 175.196 175.510 -0.242 0.000 1.017 38 N CA 2.305 55.094 53.050 -0.435 0.000 0.890 38 N CB -0.767 37.603 38.487 -0.196 0.000 1.080 38 N HN 0.147 nan 8.380 nan 0.000 0.576 39 P HA -0.259 nan 4.420 nan 0.000 0.224 39 P C 1.464 178.700 177.300 -0.107 0.000 1.130 39 P CA 1.662 64.688 63.100 -0.123 0.000 0.976 39 P CB -0.191 31.436 31.700 -0.121 0.000 0.781 40 L N -1.463 119.684 121.223 -0.127 0.000 1.963 40 L HA -0.260 4.080 4.340 0.000 0.000 0.220 40 L C 2.851 179.687 176.870 -0.057 0.000 1.076 40 L CA 2.091 56.879 54.840 -0.086 0.000 0.772 40 L CB -0.980 41.022 42.059 -0.095 0.000 0.892 40 L HN -0.034 nan 8.230 nan 0.000 0.435 41 R N 0.621 121.076 120.500 -0.075 0.000 2.117 41 R HA -0.205 4.135 4.340 0.000 0.000 0.243 41 R C 2.364 178.675 176.300 0.019 0.000 1.143 41 R CA 1.717 57.824 56.100 0.012 0.000 0.968 41 R CB -0.206 30.128 30.300 0.058 0.000 0.863 41 R HN 0.352 nan 8.270 nan 0.000 0.444 42 R N -0.112 120.378 120.500 -0.017 0.000 2.115 42 R HA -0.044 4.296 4.340 0.000 0.000 0.230 42 R C 2.238 178.537 176.300 -0.003 0.000 1.111 42 R CA 1.142 57.239 56.100 -0.006 0.000 0.976 42 R CB -0.070 30.215 30.300 -0.025 0.000 0.870 42 R HN 0.269 nan 8.270 nan 0.000 0.445 43 I N 0.698 121.261 120.570 -0.012 0.000 2.235 43 I HA -0.173 3.997 4.170 0.000 0.000 0.241 43 I C 2.304 178.435 176.117 0.023 0.000 1.085 43 I CA 1.137 62.435 61.300 -0.003 0.000 1.378 43 I CB -1.082 36.909 38.000 -0.014 0.000 1.076 43 I HN 0.147 nan 8.210 nan 0.000 0.415 44 L N 0.506 121.746 121.223 0.027 0.000 2.081 44 L HA -0.224 4.116 4.340 0.000 0.000 0.212 44 L C 2.462 179.372 176.870 0.067 0.000 1.080 44 L CA 1.313 56.183 54.840 0.049 0.000 0.754 44 L CB -0.591 41.505 42.059 0.062 0.000 0.893 44 L HN 0.226 nan 8.230 nan 0.000 0.433 45 L N -0.954 120.307 121.223 0.063 0.000 2.552 45 L HA 0.001 4.341 4.340 0.000 0.000 0.227 45 L C 0.146 177.051 176.870 0.058 0.000 1.146 45 L CA 0.138 55.017 54.840 0.065 0.000 0.858 45 L CB -0.224 41.868 42.059 0.056 0.000 0.969 45 L HN 0.338 nan 8.230 nan 0.000 0.451 46 S N -2.947 112.786 115.700 0.056 0.000 2.354 46 S HA 0.406 4.876 4.470 0.000 0.000 0.306 46 S C -0.151 174.486 174.600 0.063 0.000 0.900 46 S CA -0.446 57.792 58.200 0.064 0.000 0.921 46 S CB 1.180 64.414 63.200 0.056 0.000 1.209 46 S HN -0.021 nan 8.310 nan 0.000 0.433 47 S N 0.693 116.440 115.700 0.077 0.000 2.733 47 S HA 0.019 4.489 4.470 0.000 0.000 0.102 47 S C -0.111 174.538 174.600 0.082 0.000 0.641 47 S CA -0.385 57.863 58.200 0.080 0.000 1.568 47 S CB -0.703 62.536 63.200 0.064 0.000 0.857 47 S HN 0.797 nan 8.310 nan 0.000 0.521 48 I N 4.782 125.397 120.570 0.075 0.000 2.578 48 I HA 0.141 4.311 4.170 0.000 0.000 0.286 48 I C -2.471 173.691 176.117 0.075 0.000 1.126 48 I CA -1.464 59.876 61.300 0.066 0.000 1.380 48 I CB 0.329 38.366 38.000 0.062 0.000 1.408 48 I HN 0.060 nan 8.210 nan 0.000 0.532 49 P HA 0.070 nan 4.420 nan 0.000 0.266 49 P C 0.202 177.520 177.300 0.029 0.000 1.195 49 P CA 0.056 63.181 63.100 0.041 0.000 0.768 49 P CB 0.807 32.516 31.700 0.015 0.000 0.838 50 G N 0.955 109.763 108.800 0.013 0.000 3.247 50 G HA2 0.770 4.730 3.960 0.000 0.000 0.199 50 G HA3 0.770 4.730 3.960 0.000 0.000 0.199 50 G C -1.247 173.580 174.900 -0.123 0.000 1.172 50 G CA -0.507 44.592 45.100 -0.001 0.000 0.844 50 G HN 0.575 nan 8.290 nan 0.000 0.619 51 T N -3.241 111.251 114.554 -0.105 0.000 3.105 51 T HA 0.779 5.129 4.350 0.000 0.000 0.321 51 T C -0.726 173.952 174.700 -0.036 0.000 1.135 51 T CA 0.118 62.088 62.100 -0.217 0.000 1.053 51 T CB 1.357 69.931 68.868 -0.489 0.000 1.133 51 T HN 2.037 nan 8.240 nan 0.000 0.463 52 A N 1.991 124.851 122.820 0.066 0.000 2.608 52 A HA 0.743 5.063 4.320 0.000 0.000 0.292 52 A C -0.572 177.098 177.584 0.143 0.000 1.066 52 A CA -0.942 51.191 52.037 0.161 0.000 0.676 52 A CB 1.094 20.284 19.000 0.316 0.000 1.277 52 A HN 1.184 nan 8.150 nan 0.000 0.413 53 V N 1.571 121.530 119.914 0.075 0.000 2.617 53 V HA 0.267 4.387 4.120 0.000 0.000 0.304 53 V C 1.565 177.715 176.094 0.092 0.000 1.040 53 V CA 1.551 63.887 62.300 0.061 0.000 1.149 53 V CB 0.507 32.355 31.823 0.042 0.000 0.914 53 V HN 1.348 nan 8.190 nan 0.000 0.487 54 T N -0.498 114.117 114.554 0.103 0.000 2.966 54 T HA 0.264 4.614 4.350 0.000 0.000 0.254 54 T C 0.490 175.302 174.700 0.188 0.000 0.961 54 T CA 0.462 62.638 62.100 0.127 0.000 0.915 54 T CB 0.593 69.522 68.868 0.101 0.000 1.186 54 T HN 0.636 nan 8.240 nan 0.000 0.505 55 S N -0.163 115.614 115.700 0.129 0.000 2.537 55 S HA 0.697 5.167 4.470 0.000 0.000 0.270 55 S C -1.944 172.717 174.600 0.101 0.000 1.142 55 S CA -0.479 57.791 58.200 0.118 0.000 0.870 55 S CB 1.976 65.247 63.200 0.118 0.000 1.112 55 S HN 0.327 nan 8.310 nan 0.000 0.466 56 V N 3.644 123.614 119.914 0.093 0.000 2.789 56 V HA 0.547 4.667 4.120 0.000 0.000 0.311 56 V C -1.620 174.545 176.094 0.118 0.000 1.073 56 V CA -0.688 61.670 62.300 0.097 0.000 0.921 56 V CB 1.836 33.690 31.823 0.051 0.000 1.009 56 V HN 0.884 nan 8.190 nan 0.000 0.426 57 Y N 4.989 125.303 120.300 0.023 0.000 2.646 57 Y HA 0.586 5.137 4.550 0.000 0.000 0.334 57 Y C -0.394 175.509 175.900 0.005 0.000 1.004 57 Y CA -0.873 57.233 58.100 0.009 0.000 1.301 57 Y CB 0.642 39.111 38.460 0.016 0.000 1.093 57 Y HN 0.475 nan 8.280 nan 0.000 0.530 58 I N 5.325 125.615 120.570 -0.467 0.000 2.638 58 I HA 0.028 4.198 4.170 0.000 0.000 0.286 58 I C 1.460 177.284 176.117 -0.488 0.000 1.088 58 I CA 0.050 61.139 61.300 -0.351 0.000 1.397 58 I CB 1.153 39.005 38.000 -0.246 0.000 1.414 58 I HN 0.811 nan 8.210 nan 0.000 0.566 59 E N 4.271 124.337 120.200 -0.222 0.000 2.094 59 E HA -0.287 4.063 4.350 0.000 0.000 0.232 59 E C 0.302 176.816 176.600 -0.144 0.000 1.055 59 E CA 2.087 58.415 56.400 -0.121 0.000 0.923 59 E CB -0.112 29.555 29.700 -0.056 0.000 0.815 59 E HN 0.612 nan 8.360 nan 0.000 0.502 60 D N 0.109 120.435 120.400 -0.123 0.000 2.389 60 D HA 0.127 4.767 4.640 0.000 0.000 0.206 60 D C 0.152 176.382 176.300 -0.116 0.000 1.055 60 D CA 0.042 53.989 54.000 -0.089 0.000 0.856 60 D CB 0.519 41.289 40.800 -0.049 0.000 0.957 60 D HN 0.019 nan 8.370 nan 0.000 0.509 61 V N 2.176 121.985 119.914 -0.176 0.000 2.763 61 V HA -0.060 4.060 4.120 0.000 0.000 0.306 61 V C 1.395 177.377 176.094 -0.187 0.000 1.059 61 V CA 0.194 62.376 62.300 -0.198 0.000 1.138 61 V CB 1.021 32.689 31.823 -0.258 0.000 0.940 61 V HN -0.003 nan 8.190 nan 0.000 0.489 62 L N 2.859 124.009 121.223 -0.121 0.000 2.672 62 L HA 0.369 4.709 4.340 0.000 0.000 0.236 62 L C 0.771 177.644 176.870 0.004 0.000 1.092 62 L CA 0.632 55.454 54.840 -0.030 0.000 0.887 62 L CB -1.110 40.983 42.059 0.056 0.000 1.168 62 L HN 0.894 nan 8.230 nan 0.000 0.502 63 H N -1.553 117.450 119.070 -0.112 0.000 3.476 63 H HA 0.439 4.995 4.556 0.000 0.000 0.317 63 H C -0.024 175.168 175.328 -0.225 0.000 1.674 63 H CA -0.285 55.663 56.048 -0.166 0.000 1.247 63 H CB 1.430 31.093 29.762 -0.164 0.000 1.740 63 H HN -0.035 nan 8.280 nan 0.000 0.667 64 E N 0.245 120.250 120.200 -0.325 0.000 2.162 64 E HA 0.069 4.419 4.350 0.000 0.000 0.193 64 E C 0.005 176.426 176.600 -0.298 0.000 0.953 64 E CA -0.096 56.052 56.400 -0.420 0.000 0.849 64 E CB 0.188 29.575 29.700 -0.522 0.000 0.810 64 E HN 0.438 nan 8.360 nan 0.000 0.470 65 F N 2.101 122.218 119.950 0.279 0.000 2.705 65 F HA 0.223 4.750 4.527 0.000 0.000 0.355 65 F C 0.389 176.339 175.800 0.250 0.000 1.172 65 F CA -0.876 57.250 58.000 0.210 0.000 1.332 65 F CB 0.245 39.364 39.000 0.199 0.000 1.621 65 F HN -0.137 nan 8.300 nan 0.000 0.605 66 S N -0.660 115.028 115.700 -0.020 0.000 2.786 66 S HA 0.708 5.178 4.470 0.000 0.000 0.302 66 S C -0.112 174.470 174.600 -0.031 0.000 1.080 66 S CA -0.838 57.294 58.200 -0.112 0.000 0.925 66 S CB 1.995 64.872 63.200 -0.539 0.000 1.325 66 S HN 0.248 nan 8.310 nan 0.000 0.576 67 T N 0.380 114.904 114.554 -0.049 0.000 3.097 67 T HA 0.549 4.899 4.350 0.000 0.000 0.332 67 T C -1.937 172.738 174.700 -0.042 0.000 1.269 67 T CA -0.607 61.477 62.100 -0.026 0.000 1.076 67 T CB 0.321 69.194 68.868 0.007 0.000 1.209 67 T HN 0.469 nan 8.240 nan 0.000 0.474 68 I N 5.121 125.666 120.570 -0.042 0.000 2.354 68 I HA 0.382 4.552 4.170 0.000 0.000 0.292 68 I C -2.233 173.867 176.117 -0.027 0.000 0.989 68 I CA -2.609 58.664 61.300 -0.044 0.000 1.188 68 I CB 1.916 39.883 38.000 -0.056 0.000 1.342 68 I HN 0.436 nan 8.210 nan 0.000 0.457 69 P HA 0.093 nan 4.420 nan 0.000 0.262 69 P C 0.845 178.137 177.300 -0.015 0.000 1.199 69 P CA 0.739 63.830 63.100 -0.014 0.000 0.763 69 P CB 0.635 32.328 31.700 -0.012 0.000 0.790 70 G N 1.662 110.456 108.800 -0.010 0.000 2.254 70 G HA2 -0.205 3.755 3.960 0.000 0.000 0.225 70 G HA3 -0.205 3.755 3.960 0.000 0.000 0.225 70 G C 0.067 174.962 174.900 -0.010 0.000 1.003 70 G CA -0.237 44.857 45.100 -0.009 0.000 0.622 70 G HN 0.510 nan 8.290 nan 0.000 0.507 71 V N 2.485 122.390 119.914 -0.015 0.000 2.546 71 V HA 0.382 4.502 4.120 0.000 0.000 0.284 71 V C 1.715 177.806 176.094 -0.005 0.000 1.050 71 V CA 0.564 62.854 62.300 -0.017 0.000 0.981 71 V CB 1.646 33.451 31.823 -0.030 0.000 0.990 71 V HN 0.392 nan 8.190 nan 0.000 0.474 72 K N 3.124 123.527 120.400 0.005 0.000 2.025 72 K HA -0.077 4.243 4.320 0.000 0.000 0.207 72 K C 0.974 177.582 176.600 0.014 0.000 1.049 72 K CA 1.051 57.348 56.287 0.016 0.000 0.933 72 K CB 0.231 32.752 32.500 0.036 0.000 0.714 72 K HN 0.889 nan 8.250 nan 0.000 0.438 73 E N 1.872 122.077 120.200 0.008 0.000 2.351 73 E HA 0.059 4.409 4.350 0.000 0.000 0.255 73 E C -0.631 175.968 176.600 -0.002 0.000 1.188 73 E CA -0.532 55.872 56.400 0.007 0.000 0.940 73 E CB 0.520 30.222 29.700 0.003 0.000 1.094 73 E HN 0.239 nan 8.360 nan 0.000 0.474 74 D N -1.049 119.355 120.400 0.006 0.000 2.268 74 D HA 0.189 4.829 4.640 0.000 0.000 0.249 74 D C 1.090 177.386 176.300 -0.007 0.000 1.008 74 D CA -0.860 53.143 54.000 0.005 0.000 0.939 74 D CB 1.241 42.059 40.800 0.031 0.000 1.170 74 D HN 0.114 nan 8.370 nan 0.000 0.468 75 V N 1.083 120.977 119.914 -0.032 0.000 2.250 75 V HA -0.298 3.822 4.120 0.000 0.000 0.250 75 V C 2.411 178.493 176.094 -0.020 0.000 1.060 75 V CA 1.931 64.199 62.300 -0.053 0.000 1.030 75 V CB -0.759 30.995 31.823 -0.115 0.000 0.643 75 V HN 0.623 nan 8.190 nan 0.000 0.445 76 V N -0.385 119.538 119.914 0.016 0.000 2.527 76 V HA -0.302 3.818 4.120 0.000 0.000 0.255 76 V C 2.392 178.515 176.094 0.049 0.000 1.081 76 V CA 2.256 64.591 62.300 0.057 0.000 1.092 76 V CB -0.705 31.211 31.823 0.155 0.000 0.673 76 V HN 0.643 nan 8.190 nan 0.000 0.470 77 E N -0.541 119.680 120.200 0.035 0.000 2.340 77 E HA 0.020 4.370 4.350 0.000 0.000 0.194 77 E C 2.151 178.761 176.600 0.016 0.000 0.996 77 E CA 0.359 56.778 56.400 0.031 0.000 0.869 77 E CB 0.138 29.856 29.700 0.030 0.000 0.835 77 E HN 0.621 nan 8.360 nan 0.000 0.493 78 I N 1.195 121.765 120.570 -0.000 0.000 2.286 78 I HA -0.243 3.927 4.170 0.000 0.000 0.245 78 I C 2.405 178.528 176.117 0.010 0.000 1.104 78 I CA 0.840 62.133 61.300 -0.012 0.000 1.397 78 I CB -0.270 37.711 38.000 -0.031 0.000 1.072 78 I HN 0.151 nan 8.210 nan 0.000 0.417 79 I N -1.535 119.043 120.570 0.013 0.000 2.928 79 I HA -0.124 4.046 4.170 0.000 0.000 0.266 79 I C 2.140 178.278 176.117 0.036 0.000 1.234 79 I CA 1.191 62.507 61.300 0.026 0.000 1.483 79 I CB -0.368 37.641 38.000 0.014 0.000 1.097 79 I HN 0.069 nan 8.210 nan 0.000 0.455 80 L N 1.156 122.401 121.223 0.035 0.000 2.179 80 L HA 0.021 4.361 4.340 0.000 0.000 0.208 80 L C 1.969 178.864 176.870 0.042 0.000 1.096 80 L CA 1.704 56.569 54.840 0.042 0.000 0.779 80 L CB -0.799 41.287 42.059 0.044 0.000 0.922 80 L HN 0.259 nan 8.230 nan 0.000 0.443 81 N N -1.311 117.412 118.700 0.038 0.000 2.251 81 N HA -0.020 4.720 4.740 0.000 0.000 0.181 81 N C 1.764 177.306 175.510 0.054 0.000 1.019 81 N CA 0.784 53.859 53.050 0.043 0.000 0.862 81 N CB -0.115 38.388 38.487 0.027 0.000 0.992 81 N HN 0.199 nan 8.380 nan 0.000 0.429 82 L N 1.108 122.368 121.223 0.061 0.000 2.129 82 L HA -0.220 4.120 4.340 0.000 0.000 0.212 82 L C 1.974 178.876 176.870 0.053 0.000 1.087 82 L CA 1.133 56.019 54.840 0.078 0.000 0.757 82 L CB -0.393 41.719 42.059 0.088 0.000 0.896 82 L HN 0.221 nan 8.230 nan 0.000 0.434 83 K N -0.053 120.375 120.400 0.047 0.000 2.127 83 K HA -0.251 4.069 4.320 0.000 0.000 0.208 83 K C 1.740 178.363 176.600 0.037 0.000 1.047 83 K CA 1.530 57.840 56.287 0.039 0.000 0.927 83 K CB -0.087 32.438 32.500 0.042 0.000 0.716 83 K HN 0.144 nan 8.250 nan 0.000 0.450 84 E N 0.582 120.808 120.200 0.043 0.000 2.489 84 E HA 0.024 4.374 4.350 0.000 0.000 0.193 84 E C -0.490 176.134 176.600 0.039 0.000 1.057 84 E CA -0.097 56.328 56.400 0.042 0.000 0.866 84 E CB 0.122 29.850 29.700 0.047 0.000 0.916 84 E HN 0.035 nan 8.360 nan 0.000 0.500 85 L N 1.243 122.488 121.223 0.036 0.000 2.485 85 L HA 0.112 4.452 4.340 0.000 0.000 0.279 85 L C -0.365 176.494 176.870 -0.019 0.000 1.124 85 L CA -0.021 54.831 54.840 0.020 0.000 0.888 85 L CB 0.511 42.572 42.059 0.003 0.000 1.217 85 L HN -0.150 nan 8.230 nan 0.000 0.464 86 V N 7.165 127.070 119.914 -0.015 0.000 2.509 86 V HA 0.701 4.821 4.120 0.000 0.000 0.284 86 V C -0.234 175.809 176.094 -0.084 0.000 1.047 86 V CA 0.056 62.331 62.300 -0.040 0.000 0.952 86 V CB 1.684 33.500 31.823 -0.012 0.000 0.988 86 V HN 0.679 nan 8.190 nan 0.000 0.469 87 V N 4.507 124.330 119.914 -0.151 0.000 3.158 87 V HA 0.827 4.947 4.120 0.000 0.000 0.311 87 V C -0.611 175.319 176.094 -0.273 0.000 1.181 87 V CA -1.098 61.073 62.300 -0.215 0.000 1.054 87 V CB 2.156 33.791 31.823 -0.313 0.000 1.085 87 V HN 0.952 nan 8.190 nan 0.000 0.446 88 R N 1.286 121.632 120.500 -0.257 0.000 2.569 88 R HA 0.440 4.780 4.340 0.000 0.000 0.293 88 R C -1.910 174.340 176.300 -0.084 0.000 1.186 88 R CA -0.350 55.629 56.100 -0.201 0.000 0.956 88 R CB 1.157 31.415 30.300 -0.070 0.000 1.196 88 R HN 0.727 nan 8.270 nan 0.000 0.444 89 F N 2.851 122.788 119.950 -0.022 0.000 2.390 89 F HA 0.290 4.817 4.527 0.000 0.000 0.307 89 F C 1.759 177.549 175.800 -0.016 0.000 1.227 89 F CA -0.533 57.452 58.000 -0.026 0.000 1.179 89 F CB 0.555 39.532 39.000 -0.038 0.000 1.280 89 F HN 0.431 nan 8.300 nan 0.000 0.548 90 L N -0.519 120.826 121.223 0.204 0.000 2.840 90 L HA 0.293 4.633 4.340 0.000 0.000 0.249 90 L C -0.026 176.883 176.870 0.065 0.000 1.119 90 L CA 0.214 55.114 54.840 0.100 0.000 0.930 90 L CB 0.261 42.362 42.059 0.069 0.000 1.295 90 L HN 0.548 nan 8.230 nan 0.000 0.534 91 N N -0.383 118.349 118.700 0.052 0.000 2.504 91 N HA 0.184 4.924 4.740 0.000 0.000 0.268 91 N C -2.193 173.313 175.510 -0.008 0.000 1.184 91 N CA -1.063 51.997 53.050 0.017 0.000 0.875 91 N CB 2.636 41.122 38.487 -0.001 0.000 1.630 91 N HN -0.331 nan 8.380 nan 0.000 0.486 92 P HA -0.214 nan 4.420 nan 0.000 0.218 92 P C 0.915 178.178 177.300 -0.061 0.000 1.147 92 P CA 1.455 64.540 63.100 -0.024 0.000 0.827 92 P CB 0.203 31.893 31.700 -0.016 0.000 0.778 93 S N -0.296 115.364 115.700 -0.066 0.000 2.407 93 S HA -0.148 4.322 4.470 0.000 0.000 0.235 93 S C 0.980 175.496 174.600 -0.140 0.000 1.036 93 S CA 0.993 59.142 58.200 -0.085 0.000 1.013 93 S CB -0.697 62.459 63.200 -0.074 0.000 0.820 93 S HN 0.144 nan 8.310 nan 0.000 0.476 94 L N 1.427 122.524 121.223 -0.211 0.000 2.265 94 L HA 0.406 4.746 4.340 0.000 0.000 0.289 94 L C 0.705 177.338 176.870 -0.395 0.000 1.033 94 L CA 0.143 54.749 54.840 -0.390 0.000 0.814 94 L CB 1.346 42.989 42.059 -0.693 0.000 1.203 94 L HN -0.102 nan 8.230 nan 0.000 0.423 95 Q N 0.509 120.137 119.800 -0.287 0.000 2.217 95 Q HA 0.260 4.600 4.340 0.000 0.000 0.217 95 Q C 0.161 176.062 176.000 -0.164 0.000 0.844 95 Q CA 0.117 55.816 55.803 -0.173 0.000 0.957 95 Q CB 1.206 29.879 28.738 -0.107 0.000 1.127 95 Q HN 0.690 nan 8.270 nan 0.000 0.503 96 T N -1.612 112.778 114.554 -0.273 0.000 2.893 96 T HA 0.591 4.941 4.350 0.000 0.000 0.337 96 T C -1.898 172.671 174.700 -0.218 0.000 1.587 96 T CA -0.607 61.400 62.100 -0.156 0.000 1.066 96 T CB 1.122 69.944 68.868 -0.075 0.000 1.414 96 T HN -0.165 nan 8.240 nan 0.000 0.488 97 V N 2.332 122.205 119.914 -0.069 0.000 3.049 97 V HA 0.687 4.807 4.120 0.000 0.000 0.309 97 V C -0.418 175.683 176.094 0.012 0.000 1.148 97 V CA -0.918 61.353 62.300 -0.048 0.000 0.990 97 V CB 2.663 34.499 31.823 0.021 0.000 1.039 97 V HN 1.044 nan 8.190 nan 0.000 0.430 98 T N 4.179 118.735 114.554 0.003 0.000 3.053 98 T HA 0.492 4.842 4.350 0.000 0.000 0.363 98 T C -0.545 174.174 174.700 0.032 0.000 1.239 98 T CA -0.309 61.801 62.100 0.018 0.000 1.071 98 T CB 0.390 69.263 68.868 0.009 0.000 1.089 98 T HN 0.233 nan 8.240 nan 0.000 0.527 99 L N 3.567 124.803 121.223 0.021 0.000 2.360 99 L HA 0.379 4.719 4.340 0.000 0.000 0.276 99 L C -0.068 176.906 176.870 0.173 0.000 1.121 99 L CA 0.118 54.983 54.840 0.042 0.000 0.845 99 L CB 0.264 42.205 42.059 -0.196 0.000 1.143 99 L HN 0.516 nan 8.230 nan 0.000 0.452 100 L N 5.242 126.593 121.223 0.213 0.000 2.313 100 L HA 0.563 4.903 4.340 0.000 0.000 0.283 100 L C -0.540 176.472 176.870 0.236 0.000 1.013 100 L CA -0.338 54.622 54.840 0.199 0.000 0.816 100 L CB 1.667 43.795 42.059 0.115 0.000 1.236 100 L HN 0.457 nan 8.230 nan 0.000 0.419 101 L N 4.221 125.545 121.223 0.168 0.000 2.362 101 L HA 0.546 4.886 4.340 0.000 0.000 0.275 101 L C -0.810 176.045 176.870 -0.025 0.000 0.998 101 L CA -0.536 54.292 54.840 -0.019 0.000 0.820 101 L CB 1.663 43.556 42.059 -0.277 0.000 1.270 101 L HN 0.577 nan 8.230 nan 0.000 0.415 102 K N 4.606 124.978 120.400 -0.047 0.000 2.675 102 K HA 0.635 4.955 4.320 0.000 0.000 0.224 102 K C -1.425 175.146 176.600 -0.049 0.000 1.003 102 K CA -0.336 55.934 56.287 -0.028 0.000 1.034 102 K CB 1.405 33.904 32.500 -0.000 0.000 1.218 102 K HN 0.651 nan 8.250 nan 0.000 0.507 103 A N 3.558 126.339 122.820 -0.066 0.000 2.317 103 A HA 0.587 4.907 4.320 0.000 0.000 0.327 103 A C -0.965 176.593 177.584 -0.043 0.000 1.178 103 A CA -0.555 51.443 52.037 -0.065 0.000 0.817 103 A CB 0.784 19.729 19.000 -0.093 0.000 1.189 103 A HN 0.738 nan 8.150 nan 0.000 0.489 104 E N 0.843 121.024 120.200 -0.033 0.000 2.317 104 E HA 0.580 4.930 4.350 0.000 0.000 0.270 104 E C 0.246 176.835 176.600 -0.018 0.000 0.885 104 E CA -0.383 56.004 56.400 -0.023 0.000 0.760 104 E CB 1.940 31.631 29.700 -0.015 0.000 1.227 104 E HN 1.506 nan 8.360 nan 0.000 0.434 105 G N 2.633 111.424 108.800 -0.015 0.000 3.032 105 G HA2 -0.221 3.739 3.960 0.000 0.000 0.348 105 G HA3 -0.221 3.739 3.960 0.000 0.000 0.348 105 G C -2.294 172.601 174.900 -0.009 0.000 1.541 105 G CA -1.177 43.917 45.100 -0.010 0.000 1.020 105 G HN 0.446 nan 8.290 nan 0.000 0.562 106 P HA 0.001 nan 4.420 nan 0.000 0.148 106 P C -0.140 177.160 177.300 0.000 0.000 0.756 106 P CA 1.436 64.536 63.100 -0.000 0.000 1.236 106 P CB -0.174 31.527 31.700 0.002 0.000 1.438 107 K N 2.497 122.897 120.400 -0.001 0.000 2.687 107 K HA 0.139 4.459 4.320 0.000 0.000 0.249 107 K C -0.561 176.042 176.600 0.006 0.000 0.994 107 K CA -0.524 55.762 56.287 -0.002 0.000 0.913 107 K CB 1.063 33.553 32.500 -0.016 0.000 1.202 107 K HN 0.070 nan 8.250 nan 0.000 0.460 108 E N 3.478 123.698 120.200 0.032 0.000 2.168 108 E HA 0.018 4.368 4.350 0.000 0.000 0.254 108 E C -0.421 176.203 176.600 0.041 0.000 1.228 108 E CA -0.123 56.324 56.400 0.079 0.000 0.956 108 E CB 0.422 30.191 29.700 0.115 0.000 1.031 108 E HN 0.286 nan 8.360 nan 0.000 0.441 109 V N 5.587 125.488 119.914 -0.023 0.000 2.425 109 V HA -0.043 4.077 4.120 0.000 0.000 0.276 109 V C 0.388 176.440 176.094 -0.070 0.000 1.017 109 V CA 0.611 62.863 62.300 -0.080 0.000 1.062 109 V CB 0.155 31.893 31.823 -0.141 0.000 0.997 109 V HN 0.512 nan 8.190 nan 0.000 0.476 110 K N 3.510 123.887 120.400 -0.038 0.000 2.164 110 K HA 0.631 4.951 4.320 0.000 0.000 0.258 110 K C 1.271 177.865 176.600 -0.011 0.000 0.951 110 K CA -0.115 56.178 56.287 0.011 0.000 0.844 110 K CB 1.639 34.170 32.500 0.051 0.000 1.099 110 K HN 0.596 nan 8.250 nan 0.000 0.435 111 A N 2.820 125.684 122.820 0.073 0.000 2.054 111 A HA -0.281 4.039 4.320 0.000 0.000 0.223 111 A C 1.884 179.616 177.584 0.246 0.000 1.169 111 A CA 2.138 54.311 52.037 0.226 0.000 0.655 111 A CB -0.731 18.426 19.000 0.262 0.000 0.812 111 A HN 0.898 nan 8.150 nan 0.000 0.462 112 R N -0.472 120.102 120.500 0.124 0.000 2.241 112 R HA -0.102 4.238 4.340 0.000 0.000 0.224 112 R C 0.823 177.172 176.300 0.081 0.000 1.101 112 R CA 1.527 57.694 56.100 0.113 0.000 0.995 112 R CB -0.616 29.726 30.300 0.070 0.000 0.870 112 R HN 0.424 nan 8.270 nan 0.000 0.463 113 D N 0.793 121.182 120.400 -0.019 0.000 2.264 113 D HA -0.081 4.559 4.640 0.000 0.000 0.208 113 D C 0.005 176.257 176.300 -0.079 0.000 0.966 113 D CA 0.643 54.589 54.000 -0.090 0.000 0.864 113 D CB -0.144 40.546 40.800 -0.184 0.000 0.933 113 D HN 0.170 nan 8.370 nan 0.000 0.499 114 F N 1.574 121.537 119.950 0.021 0.000 2.623 114 F HA -0.050 4.477 4.527 0.000 0.000 0.383 114 F C 0.834 176.649 175.800 0.025 0.000 1.077 114 F CA -0.911 57.104 58.000 0.025 0.000 1.268 114 F CB 0.176 39.193 39.000 0.030 0.000 1.053 114 F HN -0.187 nan 8.300 nan 0.000 0.571 115 L N 3.480 124.815 121.223 0.185 0.000 2.461 115 L HA 0.358 4.698 4.340 0.000 0.000 0.272 115 L C -2.421 174.518 176.870 0.115 0.000 1.197 115 L CA -2.380 52.530 54.840 0.116 0.000 0.836 115 L CB -1.194 40.914 42.059 0.082 0.000 1.105 115 L HN 0.297 nan 8.230 nan 0.000 0.477 116 P HA 0.109 nan 4.420 nan 0.000 0.260 116 P C -0.983 176.352 177.300 0.058 0.000 1.172 116 P CA 0.269 63.408 63.100 0.066 0.000 0.760 116 P CB 0.388 32.117 31.700 0.049 0.000 0.773 117 V N 2.966 122.913 119.914 0.055 0.000 2.488 117 V HA 0.444 4.564 4.120 0.000 0.000 0.293 117 V C 0.977 177.092 176.094 0.035 0.000 1.027 117 V CA -0.177 62.148 62.300 0.043 0.000 0.862 117 V CB 0.768 32.619 31.823 0.046 0.000 1.008 117 V HN 0.820 nan 8.190 nan 0.000 0.428 118 A N 3.838 126.670 122.820 0.021 0.000 2.818 118 A HA -0.322 3.998 4.320 0.000 0.000 0.286 118 A C 1.275 178.873 177.584 0.024 0.000 2.020 118 A CA 2.612 54.657 52.037 0.013 0.000 1.039 118 A CB -0.991 18.004 19.000 -0.008 0.000 0.577 118 A HN 0.792 nan 8.150 nan 0.000 0.390 119 D N -0.157 120.253 120.400 0.017 0.000 2.676 119 D HA 0.394 5.034 4.640 0.000 0.000 0.239 119 D C -0.828 175.548 176.300 0.125 0.000 1.213 119 D CA 0.348 54.375 54.000 0.044 0.000 0.835 119 D CB -0.165 40.637 40.800 0.004 0.000 1.009 119 D HN 0.188 nan 8.370 nan 0.000 0.479 120 V N 1.162 121.147 119.914 0.119 0.000 2.443 120 V HA 0.218 4.338 4.120 0.000 0.000 0.293 120 V C 0.012 176.158 176.094 0.085 0.000 1.021 120 V CA -0.918 61.480 62.300 0.163 0.000 0.848 120 V CB 2.434 34.360 31.823 0.172 0.000 0.998 120 V HN 0.045 nan 8.190 nan 0.000 0.424 121 E N 5.653 125.890 120.200 0.060 0.000 2.158 121 E HA 0.563 4.913 4.350 0.000 0.000 0.271 121 E C -1.233 175.367 176.600 0.000 0.000 0.911 121 E CA -0.698 55.721 56.400 0.032 0.000 0.767 121 E CB 1.596 31.315 29.700 0.031 0.000 1.120 121 E HN 0.674 nan 8.360 nan 0.000 0.405 122 I N 5.373 125.949 120.570 0.011 0.000 2.325 122 I HA 0.064 4.234 4.170 0.000 0.000 0.291 122 I C 0.985 177.112 176.117 0.016 0.000 1.019 122 I CA -0.616 60.684 61.300 -0.001 0.000 1.302 122 I CB 1.213 39.231 38.000 0.031 0.000 1.401 122 I HN 0.644 nan 8.210 nan 0.000 0.485 123 M N 4.075 123.678 119.600 0.004 0.000 2.561 123 M HA 0.074 4.554 4.480 0.000 0.000 0.238 123 M C 0.736 177.056 176.300 0.034 0.000 1.131 123 M CA 0.735 56.047 55.300 0.019 0.000 1.046 123 M CB -1.051 31.557 32.600 0.013 0.000 1.532 123 M HN 0.460 nan 8.290 nan 0.000 0.497 124 N N 0.421 119.146 118.700 0.041 0.000 2.467 124 N HA 0.190 4.930 4.740 0.000 0.000 0.278 124 N C -1.901 173.657 175.510 0.080 0.000 1.306 124 N CA -1.275 51.810 53.050 0.058 0.000 0.905 124 N CB 0.502 39.023 38.487 0.058 0.000 1.236 124 N HN 0.014 nan 8.380 nan 0.000 0.509 125 P HA -0.157 nan 4.420 nan 0.000 0.219 125 P C 0.484 177.835 177.300 0.086 0.000 1.149 125 P CA 1.396 64.550 63.100 0.090 0.000 0.835 125 P CB 0.297 32.040 31.700 0.071 0.000 0.778 126 D N -1.808 118.638 120.400 0.076 0.000 2.360 126 D HA 0.025 4.665 4.640 0.000 0.000 0.210 126 D C 0.744 177.102 176.300 0.096 0.000 1.047 126 D CA -0.110 53.936 54.000 0.076 0.000 0.854 126 D CB -0.137 40.699 40.800 0.058 0.000 0.936 126 D HN 0.133 nan 8.370 nan 0.000 0.514 127 L N 3.132 124.416 121.223 0.102 0.000 2.838 127 L HA -0.089 4.251 4.340 0.000 0.000 0.287 127 L C 0.103 177.051 176.870 0.132 0.000 1.124 127 L CA 0.076 54.984 54.840 0.113 0.000 1.091 127 L CB -0.954 41.169 42.059 0.107 0.000 1.448 127 L HN -0.027 nan 8.230 nan 0.000 0.455 128 H N 4.519 123.610 119.070 0.036 0.000 3.267 128 H HA -0.087 4.469 4.556 0.000 0.000 0.239 128 H C 0.888 176.233 175.328 0.028 0.000 0.836 128 H CA 0.415 56.477 56.048 0.024 0.000 1.388 128 H CB 0.347 30.120 29.762 0.018 0.000 1.505 128 H HN 0.588 nan 8.280 nan 0.000 0.510 129 I N 3.487 123.920 120.570 -0.228 0.000 2.272 129 I HA 0.160 4.330 4.170 0.000 0.000 0.235 129 I C 1.214 177.122 176.117 -0.349 0.000 1.071 129 I CA 1.350 62.528 61.300 -0.202 0.000 1.374 129 I CB -1.322 36.601 38.000 -0.129 0.000 1.121 129 I HN 0.640 nan 8.210 nan 0.000 0.420 130 A N 0.117 122.701 122.820 -0.394 0.000 2.609 130 A HA 0.619 4.939 4.320 0.000 0.000 0.291 130 A C -0.503 176.944 177.584 -0.228 0.000 1.096 130 A CA -0.236 51.613 52.037 -0.312 0.000 0.684 130 A CB 1.121 20.024 19.000 -0.161 0.000 1.282 130 A HN 0.289 nan 8.150 nan 0.000 0.412 131 T N -0.580 113.917 114.554 -0.094 0.000 2.797 131 T HA 0.674 5.024 4.350 0.000 0.000 0.279 131 T C -0.893 173.804 174.700 -0.006 0.000 0.991 131 T CA -0.492 61.616 62.100 0.013 0.000 0.979 131 T CB 0.740 69.664 68.868 0.094 0.000 0.943 131 T HN 0.413 nan 8.240 nan 0.000 0.444 132 L N 2.577 123.798 121.223 -0.003 0.000 2.296 132 L HA 0.568 4.908 4.340 0.000 0.000 0.286 132 L C 0.432 177.301 176.870 -0.001 0.000 1.023 132 L CA -0.442 54.391 54.840 -0.010 0.000 0.812 132 L CB 1.465 43.512 42.059 -0.020 0.000 1.223 132 L HN 0.865 nan 8.230 nan 0.000 0.421 133 E N 1.435 121.634 120.200 -0.002 0.000 2.561 133 E HA 0.241 4.591 4.350 0.000 0.000 0.254 133 E C -0.451 176.148 176.600 -0.002 0.000 1.213 133 E CA -0.821 55.580 56.400 0.001 0.000 0.995 133 E CB 0.799 30.500 29.700 0.002 0.000 1.233 133 E HN 0.414 nan 8.360 nan 0.000 0.556 134 E N -0.191 120.009 120.200 -0.001 0.000 2.442 134 E HA 0.096 4.447 4.350 0.000 0.000 0.262 134 E C -0.009 176.589 176.600 -0.003 0.000 1.004 134 E CA 1.036 57.435 56.400 -0.002 0.000 0.928 134 E CB 0.659 30.358 29.700 -0.000 0.000 0.937 134 E HN 0.783 nan 8.360 nan 0.000 0.446 135 G N 2.560 111.358 108.800 -0.004 0.000 2.350 135 G HA2 -0.200 3.760 3.960 0.000 0.000 0.298 135 G HA3 -0.200 3.760 3.960 0.000 0.000 0.298 135 G C 0.440 175.336 174.900 -0.007 0.000 1.037 135 G CA 0.264 45.361 45.100 -0.005 0.000 1.074 135 G HN 0.649 nan 8.290 nan 0.000 0.511 136 G N -0.297 108.497 108.800 -0.010 0.000 2.372 136 G HA2 0.687 4.647 3.960 0.000 0.000 0.323 136 G HA3 0.687 4.647 3.960 0.000 0.000 0.323 136 G C -0.122 174.767 174.900 -0.018 0.000 1.152 136 G CA -0.800 44.291 45.100 -0.015 0.000 0.906 136 G HN 0.335 nan 8.290 nan 0.000 0.460 137 R N 1.006 121.494 120.500 -0.021 0.000 2.711 137 R HA 0.634 4.974 4.340 0.000 0.000 0.284 137 R C -1.330 174.950 176.300 -0.033 0.000 0.968 137 R CA -1.049 55.037 56.100 -0.023 0.000 0.924 137 R CB 2.091 32.380 30.300 -0.018 0.000 1.162 137 R HN 0.507 nan 8.270 nan 0.000 0.465 138 L N 2.502 123.703 121.223 -0.036 0.000 2.346 138 L HA 0.213 4.553 4.340 0.000 0.000 0.260 138 L C -1.608 175.239 176.870 -0.038 0.000 1.382 138 L CA -0.386 54.426 54.840 -0.047 0.000 0.807 138 L CB 0.368 42.392 42.059 -0.059 0.000 0.957 138 L HN 0.598 nan 8.230 nan 0.000 0.524 139 N N 3.730 122.419 118.700 -0.018 0.000 2.439 139 N HA 0.735 5.475 4.740 0.000 0.000 0.249 139 N C -0.505 175.028 175.510 0.038 0.000 1.003 139 N CA -0.348 52.710 53.050 0.012 0.000 0.942 139 N CB 0.792 39.299 38.487 0.034 0.000 1.115 139 N HN 0.605 nan 8.380 nan 0.000 0.505 140 M N 0.305 119.940 119.600 0.058 0.000 2.691 140 M HA 0.586 5.066 4.480 0.000 0.000 0.293 140 M C -1.131 175.280 176.300 0.185 0.000 1.259 140 M CA -0.875 54.490 55.300 0.109 0.000 0.827 140 M CB 2.181 34.816 32.600 0.059 0.000 1.753 140 M HN 0.351 nan 8.290 nan 0.000 0.465 141 E N 1.970 122.316 120.200 0.243 0.000 2.255 141 E HA 0.531 4.881 4.350 0.000 0.000 0.256 141 E C -1.670 175.046 176.600 0.193 0.000 0.887 141 E CA -0.835 55.694 56.400 0.216 0.000 0.782 141 E CB 2.202 32.016 29.700 0.191 0.000 1.214 141 E HN 0.701 nan 8.360 nan 0.000 0.417 142 V N 1.813 121.829 119.914 0.170 0.000 2.547 142 V HA 0.660 4.780 4.120 0.000 0.000 0.299 142 V C -0.172 175.959 176.094 0.062 0.000 1.040 142 V CA -0.948 61.421 62.300 0.115 0.000 0.913 142 V CB 1.626 33.510 31.823 0.101 0.000 0.992 142 V HN 0.667 nan 8.190 nan 0.000 0.449 143 R N 2.622 123.159 120.500 0.062 0.000 2.643 143 R HA 0.879 5.219 4.340 0.000 0.000 0.272 143 R C -1.694 174.636 176.300 0.049 0.000 0.995 143 R CA -0.577 55.555 56.100 0.054 0.000 1.032 143 R CB 2.013 32.353 30.300 0.067 0.000 1.126 143 R HN 0.715 nan 8.270 nan 0.000 0.505 144 V N 2.873 122.830 119.914 0.071 0.000 2.697 144 V HA 0.242 4.362 4.120 0.000 0.000 0.296 144 V C -1.617 174.576 176.094 0.166 0.000 1.140 144 V CA -0.822 61.536 62.300 0.097 0.000 0.921 144 V CB 2.010 33.889 31.823 0.094 0.000 1.036 144 V HN 0.870 nan 8.190 nan 0.000 0.438 145 D N 2.571 123.014 120.400 0.072 0.000 2.433 145 D HA 0.500 5.140 4.640 0.000 0.000 0.236 145 D C -0.286 175.924 176.300 -0.149 0.000 1.026 145 D CA -0.661 53.344 54.000 0.009 0.000 0.884 145 D CB 1.740 42.481 40.800 -0.098 0.000 1.384 145 D HN 0.349 nan 8.370 nan 0.000 0.477 146 R N 1.076 121.553 120.500 -0.039 0.000 2.441 146 R HA 0.648 4.988 4.340 0.000 0.000 0.284 146 R C -0.155 175.830 176.300 -0.524 0.000 1.070 146 R CA -0.113 55.887 56.100 -0.166 0.000 1.047 146 R CB 0.654 30.989 30.300 0.059 0.000 1.016 146 R HN 0.642 nan 8.270 nan 0.000 0.477 147 G N 0.971 109.281 108.800 -0.816 0.000 2.976 147 G HA2 0.537 4.498 3.960 0.000 0.000 0.276 147 G HA3 0.537 4.498 3.960 0.000 0.000 0.276 147 G C -1.364 173.421 174.900 -0.191 0.000 1.207 147 G CA -0.037 44.515 45.100 -0.913 0.000 0.803 147 G HN 0.589 nan 8.290 nan 0.000 0.572 148 V N -2.989 117.094 119.914 0.283 0.000 2.697 148 V HA 0.784 4.904 4.120 0.000 0.000 0.296 148 V C 0.420 176.720 176.094 0.342 0.000 1.140 148 V CA 0.436 62.906 62.300 0.283 0.000 0.921 148 V CB 0.659 32.566 31.823 0.141 0.000 1.036 148 V HN 2.736 nan 8.190 nan 0.000 0.438 149 G N 3.474 112.432 108.800 0.263 0.000 2.527 149 G HA2 -0.120 3.840 3.960 0.000 0.000 0.227 149 G HA3 -0.120 3.840 3.960 0.000 0.000 0.227 149 G C -1.004 173.913 174.900 0.028 0.000 1.291 149 G CA 0.348 45.538 45.100 0.150 0.000 0.904 149 G HN 2.336 nan 8.290 nan 0.000 0.577 150 Y N 0.014 120.244 120.300 -0.117 0.000 2.328 150 Y HA 0.624 5.174 4.550 0.000 0.000 0.333 150 Y C -0.236 175.550 175.900 -0.190 0.000 0.958 150 Y CA -0.930 57.040 58.100 -0.218 0.000 1.167 150 Y CB 1.858 40.246 38.460 -0.120 0.000 1.151 150 Y HN 0.568 nan 8.280 nan 0.000 0.470 151 V N 9.429 128.838 119.914 -0.843 0.000 2.304 151 V HA 0.349 4.469 4.120 0.000 0.000 0.278 151 V C -2.271 173.514 176.094 -0.515 0.000 1.018 151 V CA -2.180 59.814 62.300 -0.510 0.000 0.814 151 V CB 1.009 32.625 31.823 -0.344 0.000 1.021 151 V HN 0.737 nan 8.190 nan 0.000 0.440 152 P HA 0.065 nan 4.420 nan 0.000 0.266 152 P C 0.844 178.175 177.300 0.052 0.000 1.193 152 P CA 0.372 63.414 63.100 -0.097 0.000 0.770 152 P CB 0.870 32.641 31.700 0.117 0.000 0.836 153 A N 3.817 126.638 122.820 0.002 0.000 1.859 153 A HA -0.290 4.030 4.320 0.000 0.000 0.218 153 A C 1.818 179.264 177.584 -0.230 0.000 1.209 153 A CA 2.255 54.200 52.037 -0.153 0.000 0.639 153 A CB -1.601 17.357 19.000 -0.071 0.000 0.835 153 A HN 0.628 nan 8.150 nan 0.000 0.450 154 E N -0.109 120.040 120.200 -0.084 0.000 2.171 154 E HA -0.222 4.128 4.350 0.000 0.000 0.197 154 E C 1.901 178.469 176.600 -0.052 0.000 0.997 154 E CA 1.591 57.955 56.400 -0.061 0.000 0.810 154 E CB -0.226 29.470 29.700 -0.006 0.000 0.738 154 E HN 0.743 nan 8.360 nan 0.000 0.467 155 K N 0.132 120.525 120.400 -0.013 0.000 2.155 155 K HA -0.139 4.181 4.320 0.000 0.000 0.203 155 K C 1.966 178.604 176.600 0.064 0.000 1.052 155 K CA 1.503 57.812 56.287 0.038 0.000 0.948 155 K CB 0.078 32.623 32.500 0.075 0.000 0.728 155 K HN 0.492 nan 8.250 nan 0.000 0.448 156 H N -2.147 116.917 119.070 -0.010 0.000 2.426 156 H HA 0.140 4.696 4.556 0.000 0.000 0.286 156 H C 0.582 175.916 175.328 0.010 0.000 0.990 156 H CA 0.720 56.771 56.048 0.006 0.000 1.237 156 H CB -0.413 29.357 29.762 0.013 0.000 1.466 156 H HN 0.153 nan 8.280 nan 0.000 0.525 157 G N 3.750 112.094 108.800 -0.760 0.000 2.292 157 G HA2 -0.214 3.746 3.960 0.000 0.000 0.221 157 G HA3 -0.214 3.746 3.960 0.000 0.000 0.221 157 G C -0.383 174.458 174.900 -0.099 0.000 0.657 157 G CA 0.278 45.140 45.100 -0.397 0.000 1.036 157 G HN 0.376 nan 8.290 nan 0.000 0.309 158 I N 2.625 123.209 120.570 0.022 0.000 2.312 158 I HA 0.224 4.394 4.170 0.000 0.000 0.291 158 I C 0.751 176.905 176.117 0.062 0.000 1.031 158 I CA -0.280 61.097 61.300 0.127 0.000 1.293 158 I CB 1.250 39.382 38.000 0.221 0.000 1.403 158 I HN 0.398 nan 8.210 nan 0.000 0.484 159 K N 5.651 126.078 120.400 0.044 0.000 2.357 159 K HA 0.309 4.629 4.320 0.000 0.000 0.251 159 K C -0.264 176.350 176.600 0.023 0.000 1.069 159 K CA -0.424 55.881 56.287 0.031 0.000 0.994 159 K CB 1.267 33.777 32.500 0.018 0.000 1.411 159 K HN 0.341 nan 8.250 nan 0.000 0.450 160 D N 1.530 121.944 120.400 0.023 0.000 2.269 160 D HA 0.029 4.669 4.640 0.000 0.000 0.220 160 D C 0.085 176.360 176.300 -0.042 0.000 0.962 160 D CA 0.897 54.893 54.000 -0.007 0.000 0.884 160 D CB 0.547 41.343 40.800 -0.005 0.000 1.023 160 D HN 0.274 nan 8.370 nan 0.000 0.484 161 R N 0.700 121.173 120.500 -0.045 0.000 2.732 161 R HA 0.462 4.802 4.340 0.000 0.000 0.278 161 R C 0.669 176.981 176.300 0.019 0.000 0.976 161 R CA -0.519 55.523 56.100 -0.097 0.000 0.963 161 R CB 1.775 31.856 30.300 -0.366 0.000 1.150 161 R HN 0.058 nan 8.270 nan 0.000 0.478 162 I N -1.852 118.733 120.570 0.025 0.000 3.620 162 I HA 0.068 4.238 4.170 0.000 0.000 0.305 162 I C 0.255 176.432 176.117 0.099 0.000 1.243 162 I CA 1.042 62.375 61.300 0.055 0.000 1.196 162 I CB -0.410 37.611 38.000 0.034 0.000 1.004 162 I HN 0.618 nan 8.210 nan 0.000 0.487 163 N N 0.854 119.665 118.700 0.184 0.000 2.261 163 N HA 0.358 5.098 4.740 0.000 0.000 0.241 163 N C 0.084 175.676 175.510 0.137 0.000 1.374 163 N CA -0.166 52.975 53.050 0.151 0.000 0.802 163 N CB 0.701 39.277 38.487 0.148 0.000 1.339 163 N HN 0.417 nan 8.380 nan 0.000 0.498 164 A N 0.939 123.879 122.820 0.200 0.000 2.271 164 A HA 0.670 4.990 4.320 0.000 0.000 0.288 164 A C -0.061 177.549 177.584 0.043 0.000 1.094 164 A CA -0.388 51.749 52.037 0.167 0.000 0.828 164 A CB 0.410 19.565 19.000 0.258 0.000 1.091 164 A HN 0.329 nan 8.150 nan 0.000 0.493 165 I N -0.409 120.165 120.570 0.007 0.000 2.406 165 I HA 0.448 4.618 4.170 0.000 0.000 0.290 165 I C -2.773 173.341 176.117 -0.005 0.000 0.999 165 I CA -2.409 58.871 61.300 -0.033 0.000 1.124 165 I CB 1.815 39.762 38.000 -0.087 0.000 1.289 165 I HN 0.249 nan 8.210 nan 0.000 0.441 166 P HA 0.257 nan 4.420 nan 0.000 0.278 166 P C -0.493 176.819 177.300 0.019 0.000 1.238 166 P CA -0.374 62.726 63.100 0.000 0.000 0.794 166 P CB 1.450 33.079 31.700 -0.117 0.000 0.955 167 V N -0.884 119.086 119.914 0.095 0.000 2.881 167 V HA 0.543 4.663 4.120 0.000 0.000 0.316 167 V C -0.204 175.959 176.094 0.115 0.000 1.070 167 V CA -0.916 61.431 62.300 0.078 0.000 0.976 167 V CB 1.664 33.525 31.823 0.064 0.000 1.038 167 V HN 0.286 nan 8.190 nan 0.000 0.446 168 D N 1.884 122.307 120.400 0.038 0.000 2.382 168 D HA 0.485 5.125 4.640 0.000 0.000 0.240 168 D C 0.045 176.212 176.300 -0.221 0.000 1.146 168 D CA 0.596 54.554 54.000 -0.071 0.000 0.897 168 D CB 1.721 42.500 40.800 -0.036 0.000 1.197 168 D HN 1.078 nan 8.370 nan 0.000 0.432 169 A N 1.415 123.904 122.820 -0.552 0.000 2.267 169 A HA 0.433 4.753 4.320 0.000 0.000 0.315 169 A C -0.151 176.862 177.584 -0.951 0.000 1.297 169 A CA -0.766 50.800 52.037 -0.784 0.000 0.865 169 A CB 0.561 18.899 19.000 -1.104 0.000 1.165 169 A HN 0.333 nan 8.150 nan 0.000 0.513 170 V N 0.700 120.310 119.914 -0.507 0.000 2.220 170 V HA 0.439 4.559 4.120 0.000 0.000 0.265 170 V C -0.043 175.991 176.094 -0.100 0.000 1.078 170 V CA -0.313 61.864 62.300 -0.205 0.000 0.872 170 V CB -1.030 30.810 31.823 0.028 0.000 1.121 170 V HN 0.613 nan 8.190 nan 0.000 0.460 171 F N 1.022 120.970 119.950 -0.003 0.000 2.456 171 F HA 0.177 4.704 4.527 0.000 0.000 0.298 171 F C 1.921 177.726 175.800 0.008 0.000 1.104 171 F CA 0.435 58.427 58.000 -0.014 0.000 1.435 171 F CB -0.481 38.505 39.000 -0.023 0.000 1.078 171 F HN 0.509 nan 8.300 nan 0.000 0.546 172 S N 2.063 117.876 115.700 0.188 0.000 2.555 172 S HA 0.036 4.506 4.470 0.000 0.000 0.293 172 S C -1.400 173.263 174.600 0.105 0.000 1.248 172 S CA -1.168 57.112 58.200 0.134 0.000 1.096 172 S CB 0.572 63.835 63.200 0.105 0.000 0.881 172 S HN -0.098 nan 8.310 nan 0.000 0.498 173 P HA -0.058 nan 4.420 nan 0.000 0.205 173 P C 0.046 177.401 177.300 0.091 0.000 1.203 173 P CA 0.089 63.236 63.100 0.077 0.000 0.926 173 P CB -0.184 31.556 31.700 0.066 0.000 0.767 174 V N 1.067 121.043 119.914 0.103 0.000 2.963 174 V HA -0.230 3.890 4.120 0.000 0.000 0.282 174 V C 1.823 177.988 176.094 0.118 0.000 1.426 174 V CA 1.208 63.587 62.300 0.131 0.000 1.447 174 V CB -0.410 31.488 31.823 0.126 0.000 0.849 174 V HN 0.199 nan 8.190 nan 0.000 0.500 175 R N 3.170 123.753 120.500 0.138 0.000 2.121 175 R HA 0.242 4.582 4.340 0.000 0.000 0.206 175 R C 0.586 176.909 176.300 0.038 0.000 1.094 175 R CA 0.573 56.718 56.100 0.075 0.000 1.055 175 R CB 0.316 30.651 30.300 0.058 0.000 0.964 175 R HN 0.864 nan 8.270 nan 0.000 0.473 176 R N -0.587 119.962 120.500 0.082 0.000 2.643 176 R HA 0.504 4.844 4.340 0.000 0.000 0.269 176 R C -1.649 174.815 176.300 0.273 0.000 1.037 176 R CA -0.810 55.299 56.100 0.014 0.000 0.894 176 R CB 1.773 31.891 30.300 -0.303 0.000 1.238 176 R HN -0.179 nan 8.270 nan 0.000 0.459 177 V N 1.021 121.087 119.914 0.253 0.000 2.638 177 V HA 0.860 4.980 4.120 0.000 0.000 0.306 177 V C -0.740 175.583 176.094 0.381 0.000 1.052 177 V CA -0.511 62.039 62.300 0.417 0.000 0.885 177 V CB 1.682 33.677 31.823 0.287 0.000 0.999 177 V HN 1.003 nan 8.190 nan 0.000 0.424 178 A N 5.002 128.144 122.820 0.536 0.000 2.359 178 A HA 0.943 5.263 4.320 0.000 0.000 0.303 178 A C -0.923 176.884 177.584 0.372 0.000 1.066 178 A CA -0.485 51.773 52.037 0.369 0.000 0.730 178 A CB 1.131 20.333 19.000 0.338 0.000 1.211 178 A HN 1.026 nan 8.150 nan 0.000 0.439 179 F N 0.657 120.697 119.950 0.151 0.000 2.572 179 F HA 0.874 5.401 4.527 0.000 0.000 0.342 179 F C -0.109 175.746 175.800 0.092 0.000 1.064 179 F CA -0.771 57.299 58.000 0.117 0.000 1.008 179 F CB 1.233 40.287 39.000 0.090 0.000 1.303 179 F HN 0.536 nan 8.300 nan 0.000 0.492 180 Q N 0.480 120.325 119.800 0.075 0.000 2.456 180 Q HA 0.697 5.037 4.340 0.000 0.000 0.284 180 Q C -1.897 174.150 176.000 0.078 0.000 1.061 180 Q CA -1.273 54.492 55.803 -0.062 0.000 0.799 180 Q CB 3.289 32.023 28.738 -0.007 0.000 1.445 180 Q HN 0.651 nan 8.270 nan 0.000 0.411 181 V N 1.967 121.892 119.914 0.019 0.000 2.555 181 V HA 0.220 4.340 4.120 0.000 0.000 0.283 181 V C -1.029 175.087 176.094 0.037 0.000 1.020 181 V CA -0.600 61.746 62.300 0.075 0.000 0.883 181 V CB 1.571 33.468 31.823 0.122 0.000 1.030 181 V HN 0.762 nan 8.190 nan 0.000 0.448 182 E N 2.528 122.751 120.200 0.037 0.000 2.288 182 E HA 0.562 4.912 4.350 0.000 0.000 0.268 182 E C -1.236 175.380 176.600 0.027 0.000 0.885 182 E CA -0.999 55.415 56.400 0.023 0.000 0.767 182 E CB 2.268 31.976 29.700 0.013 0.000 1.220 182 E HN 0.452 nan 8.360 nan 0.000 0.427 183 D N 0.948 121.362 120.400 0.022 0.000 2.319 183 D HA 0.080 4.720 4.640 0.000 0.000 0.235 183 D C -0.099 176.211 176.300 0.017 0.000 1.304 183 D CA 0.905 54.918 54.000 0.021 0.000 0.894 183 D CB 0.849 41.659 40.800 0.016 0.000 1.183 183 D HN 0.497 nan 8.370 nan 0.000 0.472 184 T N -0.849 113.714 114.554 0.014 0.000 3.841 184 T HA 0.329 4.679 4.350 0.000 0.000 0.428 184 T C -1.664 173.040 174.700 0.007 0.000 1.447 184 T CA -0.974 61.132 62.100 0.010 0.000 1.135 184 T CB 0.572 69.446 68.868 0.010 0.000 1.389 184 T HN 0.492 nan 8.240 nan 0.000 0.461 185 R N 3.344 123.846 120.500 0.004 0.000 2.428 185 R HA 0.862 5.202 4.340 0.000 0.000 0.294 185 R C -0.819 175.481 176.300 0.000 0.000 1.000 185 R CA -0.845 55.256 56.100 0.003 0.000 0.960 185 R CB 0.811 31.112 30.300 0.002 0.000 1.076 185 R HN 0.381 nan 8.270 nan 0.000 0.475 186 L N 3.035 124.258 121.223 -0.001 0.000 2.440 186 L HA 0.427 4.767 4.340 0.000 0.000 0.261 186 L C 0.536 177.403 176.870 -0.005 0.000 1.382 186 L CA 0.488 55.326 54.840 -0.003 0.000 0.871 186 L CB 1.629 43.685 42.059 -0.005 0.000 1.052 186 L HN 1.107 nan 8.230 nan 0.000 0.509 187 G N 0.638 109.436 108.800 -0.004 0.000 2.866 187 G HA2 -0.360 3.600 3.960 0.000 0.000 0.274 187 G HA3 -0.360 3.600 3.960 0.000 0.000 0.274 187 G C 0.528 175.426 174.900 -0.003 0.000 1.413 187 G CA 0.512 45.610 45.100 -0.004 0.000 0.997 187 G HN 0.385 nan 8.290 nan 0.000 0.559 188 Q N 0.684 120.481 119.800 -0.004 0.000 1.596 188 Q HA 0.291 4.631 4.340 0.000 0.000 0.476 188 Q C 2.041 178.041 176.000 -0.001 0.000 0.959 188 Q CA 1.726 57.528 55.803 -0.003 0.000 0.901 188 Q CB -0.128 28.607 28.738 -0.005 0.000 0.932 188 Q HN 0.667 nan 8.270 nan 0.000 0.389 189 R N -0.800 119.700 120.500 -0.001 0.000 2.523 189 R HA 0.205 4.545 4.340 0.000 0.000 0.229 189 R C 0.354 176.656 176.300 0.003 0.000 1.265 189 R CA 0.705 56.806 56.100 0.002 0.000 1.081 189 R CB 0.472 30.774 30.300 0.004 0.000 1.540 189 R HN 0.534 nan 8.270 nan 0.000 0.560 190 T N -2.754 111.804 114.554 0.007 0.000 3.058 190 T HA 0.029 4.379 4.350 0.000 0.000 0.278 190 T C 0.187 174.895 174.700 0.014 0.000 0.974 190 T CA -0.378 61.727 62.100 0.009 0.000 0.893 190 T CB 0.121 68.994 68.868 0.008 0.000 1.138 190 T HN 0.691 nan 8.240 nan 0.000 0.529 191 D N 2.246 122.656 120.400 0.016 0.000 2.396 191 D HA 0.048 4.688 4.640 0.000 0.000 0.255 191 D C 0.266 176.585 176.300 0.031 0.000 1.224 191 D CA -0.228 53.787 54.000 0.025 0.000 0.894 191 D CB -0.391 40.426 40.800 0.028 0.000 0.939 191 D HN 0.418 nan 8.370 nan 0.000 0.506 192 L N 0.475 121.712 121.223 0.024 0.000 2.380 192 L HA 0.197 4.537 4.340 0.000 0.000 0.273 192 L C 0.336 177.230 176.870 0.040 0.000 1.138 192 L CA -0.244 54.611 54.840 0.024 0.000 0.832 192 L CB 0.485 42.551 42.059 0.011 0.000 1.124 192 L HN -0.240 nan 8.230 nan 0.000 0.454 193 D N 1.714 122.147 120.400 0.055 0.000 2.177 193 D HA 0.198 4.838 4.640 0.000 0.000 0.247 193 D C 0.065 176.404 176.300 0.066 0.000 1.063 193 D CA -0.178 53.869 54.000 0.079 0.000 0.867 193 D CB 1.226 42.102 40.800 0.127 0.000 1.168 193 D HN 0.314 nan 8.370 nan 0.000 0.445 194 K N 3.718 124.157 120.400 0.065 0.000 3.122 194 K HA 0.200 4.520 4.320 0.000 0.000 0.193 194 K C -0.660 175.983 176.600 0.071 0.000 1.141 194 K CA -0.688 55.630 56.287 0.053 0.000 0.975 194 K CB 0.152 32.670 32.500 0.031 0.000 1.173 194 K HN 0.328 nan 8.250 nan 0.000 0.546 195 L N 2.177 123.463 121.223 0.105 0.000 2.578 195 L HA 0.042 4.382 4.340 0.000 0.000 0.279 195 L C -0.432 176.505 176.870 0.110 0.000 1.227 195 L CA 1.507 56.436 54.840 0.148 0.000 0.900 195 L CB 0.764 42.919 42.059 0.160 0.000 1.144 195 L HN 0.432 nan 8.230 nan 0.000 0.496 196 T N 6.695 121.331 114.554 0.136 0.000 3.187 196 T HA 0.429 4.779 4.350 0.000 0.000 0.328 196 T C -0.681 174.108 174.700 0.149 0.000 0.951 196 T CA -0.771 61.383 62.100 0.090 0.000 1.049 196 T CB -0.156 68.729 68.868 0.028 0.000 1.015 196 T HN 0.787 nan 8.240 nan 0.000 0.461 197 L N 2.416 123.756 121.223 0.195 0.000 2.379 197 L HA 0.832 5.172 4.340 0.000 0.000 0.269 197 L C -0.289 176.722 176.870 0.234 0.000 1.084 197 L CA -1.187 53.810 54.840 0.263 0.000 0.802 197 L CB 0.914 43.141 42.059 0.279 0.000 1.175 197 L HN 0.484 nan 8.230 nan 0.000 0.448 198 R N 3.423 124.056 120.500 0.223 0.000 2.445 198 R HA 0.714 5.054 4.340 0.000 0.000 0.308 198 R C -1.066 175.326 176.300 0.154 0.000 0.961 198 R CA -0.497 55.636 56.100 0.055 0.000 0.862 198 R CB 2.085 32.364 30.300 -0.035 0.000 1.144 198 R HN 0.646 nan 8.270 nan 0.000 0.447 199 I N 2.658 123.294 120.570 0.110 0.000 2.448 199 I HA 0.319 4.489 4.170 0.000 0.000 0.281 199 I C -0.320 175.981 176.117 0.307 0.000 1.027 199 I CA -0.569 60.919 61.300 0.313 0.000 1.111 199 I CB 1.112 39.296 38.000 0.308 0.000 1.236 199 I HN 0.388 nan 8.210 nan 0.000 0.452 200 W N 4.554 125.988 121.300 0.223 0.000 2.359 200 W HA 0.600 5.260 4.660 0.000 0.000 0.344 200 W C -0.197 176.398 176.519 0.127 0.000 1.170 200 W CA -0.440 57.005 57.345 0.167 0.000 1.296 200 W CB 2.139 31.627 29.460 0.046 0.000 1.197 200 W HN 0.287 nan 8.180 nan 0.000 0.618 201 T N -0.292 114.469 114.554 0.344 0.000 3.012 201 T HA -0.032 4.318 4.350 0.000 0.000 0.330 201 T C 0.449 175.244 174.700 0.158 0.000 1.321 201 T CA -0.675 61.553 62.100 0.214 0.000 1.067 201 T CB 1.687 70.658 68.868 0.172 0.000 1.235 201 T HN 0.454 nan 8.240 nan 0.000 0.479 202 D N 0.632 121.101 120.400 0.115 0.000 2.357 202 D HA 0.034 4.674 4.640 0.000 0.000 0.216 202 D C 1.598 177.938 176.300 0.068 0.000 0.973 202 D CA 1.669 55.718 54.000 0.082 0.000 0.912 202 D CB -0.325 40.510 40.800 0.059 0.000 0.900 202 D HN 1.095 nan 8.370 nan 0.000 0.501 203 G N -0.455 108.389 108.800 0.073 0.000 2.611 203 G HA2 -0.384 3.576 3.960 0.000 0.000 0.208 203 G HA3 -0.384 3.576 3.960 0.000 0.000 0.208 203 G C 1.144 176.065 174.900 0.034 0.000 1.201 203 G CA 0.828 45.962 45.100 0.056 0.000 0.739 203 G HN 0.462 nan 8.290 nan 0.000 0.528 204 S N 0.143 115.850 115.700 0.012 0.000 2.320 204 S HA -0.231 4.239 4.470 0.000 0.000 0.320 204 S C 1.884 176.481 174.600 -0.005 0.000 1.090 204 S CA 4.314 62.500 58.200 -0.023 0.000 1.631 204 S CB -0.998 62.184 63.200 -0.030 0.000 1.389 204 S HN 2.109 nan 8.310 nan 0.000 0.474 205 V N -2.037 117.887 119.914 0.017 0.000 3.553 205 V HA 0.766 4.886 4.120 0.000 0.000 0.287 205 V C 0.290 176.415 176.094 0.051 0.000 1.111 205 V CA -0.244 62.073 62.300 0.029 0.000 0.950 205 V CB 1.096 32.939 31.823 0.033 0.000 1.243 205 V HN 0.467 nan 8.190 nan 0.000 0.443 206 T N 0.481 115.069 114.554 0.057 0.000 2.907 206 T HA 0.527 4.877 4.350 0.000 0.000 0.292 206 T C -2.187 172.569 174.700 0.093 0.000 1.043 206 T CA -1.030 61.117 62.100 0.078 0.000 1.003 206 T CB 1.839 70.749 68.868 0.071 0.000 1.084 206 T HN 0.651 nan 8.240 nan 0.000 0.483 207 P HA -0.171 nan 4.420 nan 0.000 0.219 207 P C 1.518 178.868 177.300 0.082 0.000 1.159 207 P CA 1.124 64.343 63.100 0.198 0.000 0.944 207 P CB 0.096 31.988 31.700 0.321 0.000 0.792 208 L N -1.082 120.219 121.223 0.129 0.000 2.156 208 L HA -0.084 4.256 4.340 0.000 0.000 0.208 208 L C 2.297 179.162 176.870 -0.008 0.000 1.095 208 L CA 1.639 56.482 54.840 0.005 0.000 0.770 208 L CB -0.738 41.411 42.059 0.150 0.000 0.914 208 L HN -0.097 nan 8.230 nan 0.000 0.439 209 E N -0.174 120.044 120.200 0.030 0.000 2.033 209 E HA -0.301 4.049 4.350 0.000 0.000 0.199 209 E C 2.142 178.745 176.600 0.005 0.000 1.011 209 E CA 1.488 57.900 56.400 0.020 0.000 0.815 209 E CB -0.265 29.456 29.700 0.035 0.000 0.755 209 E HN 0.673 nan 8.360 nan 0.000 0.451 210 A N 0.922 123.749 122.820 0.012 0.000 1.851 210 A HA -0.218 4.102 4.320 0.000 0.000 0.216 210 A C 2.148 179.716 177.584 -0.027 0.000 1.195 210 A CA 1.496 53.539 52.037 0.009 0.000 0.622 210 A CB -0.951 18.070 19.000 0.034 0.000 0.831 210 A HN 0.318 nan 8.150 nan 0.000 0.444 211 L N 0.792 121.965 121.223 -0.084 0.000 1.963 211 L HA -0.308 4.032 4.340 0.000 0.000 0.220 211 L C 1.968 178.792 176.870 -0.076 0.000 1.076 211 L CA 2.701 57.461 54.840 -0.133 0.000 0.772 211 L CB -1.219 40.646 42.059 -0.323 0.000 0.892 211 L HN 0.583 nan 8.230 nan 0.000 0.435 212 N N -1.465 117.194 118.700 -0.068 0.000 2.187 212 N HA -0.311 4.429 4.740 0.000 0.000 0.194 212 N C 1.601 177.091 175.510 -0.033 0.000 1.002 212 N CA 1.755 54.774 53.050 -0.053 0.000 0.882 212 N CB -0.166 38.294 38.487 -0.044 0.000 1.003 212 N HN 0.633 nan 8.380 nan 0.000 0.443 213 Q N 0.178 119.966 119.800 -0.019 0.000 2.204 213 Q HA 0.130 4.470 4.340 0.000 0.000 0.198 213 Q C 2.303 178.306 176.000 0.005 0.000 0.946 213 Q CA 0.706 56.508 55.803 -0.001 0.000 0.859 213 Q CB 0.016 28.761 28.738 0.011 0.000 0.946 213 Q HN 0.336 nan 8.270 nan 0.000 0.474 214 A N 1.575 124.393 122.820 -0.003 0.000 1.859 214 A HA -0.270 4.050 4.320 0.000 0.000 0.218 214 A C 2.422 180.005 177.584 -0.001 0.000 1.242 214 A CA 2.668 54.704 52.037 -0.001 0.000 0.661 214 A CB -1.562 17.427 19.000 -0.019 0.000 0.842 214 A HN 0.307 nan 8.150 nan 0.000 0.455 215 V N -2.281 117.625 119.914 -0.014 0.000 2.250 215 V HA -0.299 3.821 4.120 0.000 0.000 0.250 215 V C 2.112 178.205 176.094 -0.003 0.000 1.060 215 V CA 2.546 64.840 62.300 -0.011 0.000 1.030 215 V CB -1.303 30.509 31.823 -0.018 0.000 0.643 215 V HN 0.523 nan 8.190 nan 0.000 0.445 216 E N -0.076 120.119 120.200 -0.007 0.000 2.333 216 E HA -0.127 4.223 4.350 0.000 0.000 0.200 216 E C 1.965 178.579 176.600 0.023 0.000 1.010 216 E CA 1.564 57.962 56.400 -0.003 0.000 0.841 216 E CB -0.201 29.492 29.700 -0.011 0.000 0.757 216 E HN 0.777 nan 8.360 nan 0.000 0.508 217 I N -0.473 120.127 120.570 0.050 0.000 2.385 217 I HA -0.206 3.964 4.170 0.000 0.000 0.244 217 I C 2.296 178.518 176.117 0.176 0.000 1.089 217 I CA 0.142 61.514 61.300 0.120 0.000 1.410 217 I CB -0.078 37.989 38.000 0.113 0.000 1.117 217 I HN 0.099 nan 8.210 nan 0.000 0.429 218 L N 1.183 122.459 121.223 0.089 0.000 2.013 218 L HA -0.256 4.084 4.340 0.000 0.000 0.212 218 L C 2.625 179.545 176.870 0.083 0.000 1.073 218 L CA 1.861 56.744 54.840 0.072 0.000 0.753 218 L CB -0.721 41.341 42.059 0.005 0.000 0.890 218 L HN 0.122 nan 8.230 nan 0.000 0.432 219 R N -0.110 120.407 120.500 0.028 0.000 2.148 219 R HA -0.280 4.060 4.340 0.000 0.000 0.230 219 R C 2.284 178.563 176.300 -0.037 0.000 1.120 219 R CA 2.366 58.458 56.100 -0.014 0.000 0.902 219 R CB -0.824 29.459 30.300 -0.029 0.000 0.839 219 R HN 0.556 nan 8.270 nan 0.000 0.431 220 E N -0.777 119.389 120.200 -0.055 0.000 2.301 220 E HA -0.252 4.098 4.350 0.000 0.000 0.202 220 E C 1.808 178.161 176.600 -0.411 0.000 1.017 220 E CA 1.346 57.629 56.400 -0.194 0.000 0.831 220 E CB -0.073 29.544 29.700 -0.138 0.000 0.742 220 E HN 0.502 nan 8.360 nan 0.000 0.491 221 H N -1.099 117.897 119.070 -0.124 0.000 2.482 221 H HA -0.011 4.545 4.556 0.000 0.000 0.286 221 H C 1.666 177.058 175.328 0.107 0.000 1.017 221 H CA 0.460 56.540 56.048 0.053 0.000 1.322 221 H CB 0.436 30.337 29.762 0.231 0.000 1.426 221 H HN 0.168 nan 8.280 nan 0.000 0.546 222 L N 0.874 122.143 121.223 0.076 0.000 2.610 222 L HA -0.026 4.314 4.340 0.000 0.000 0.232 222 L C 1.525 178.409 176.870 0.024 0.000 1.149 222 L CA 0.877 55.699 54.840 -0.029 0.000 0.872 222 L CB -0.662 41.298 42.059 -0.165 0.000 0.992 222 L HN 0.183 nan 8.230 nan 0.000 0.447 223 T N -2.134 112.348 114.554 -0.121 0.000 3.067 223 T HA -0.056 4.294 4.350 0.000 0.000 0.257 223 T C 1.488 176.106 174.700 -0.138 0.000 1.105 223 T CA 0.278 62.269 62.100 -0.181 0.000 1.104 223 T CB -0.116 68.548 68.868 -0.340 0.000 0.925 223 T HN 0.145 nan 8.240 nan 0.000 0.498 224 Y N 0.100 120.510 120.300 0.182 0.000 2.571 224 Y HA 0.243 4.793 4.550 0.000 0.000 0.294 224 Y C 0.701 176.647 175.900 0.077 0.000 1.141 224 Y CA -1.063 57.093 58.100 0.094 0.000 1.308 224 Y CB -0.751 37.740 38.460 0.052 0.000 1.002 224 Y HN 0.188 nan 8.280 nan 0.000 0.551 225 F N 0.133 120.136 119.950 0.089 0.000 2.783 225 F HA 0.218 4.745 4.527 0.000 0.000 0.338 225 F C 0.900 176.719 175.800 0.033 0.000 1.178 225 F CA -0.282 57.755 58.000 0.061 0.000 1.343 225 F CB -0.331 38.693 39.000 0.041 0.000 1.496 225 F HN -0.243 nan 8.300 nan 0.000 0.583 226 S N 0.592 116.372 115.700 0.134 0.000 2.632 226 S HA 0.400 4.870 4.470 0.000 0.000 0.289 226 S C -0.119 174.512 174.600 0.052 0.000 1.115 226 S CA -0.753 57.497 58.200 0.083 0.000 0.889 226 S CB 0.750 63.987 63.200 0.061 0.000 1.116 226 S HN 0.644 nan 8.310 nan 0.000 0.486 227 N N 1.105 119.828 118.700 0.039 0.000 2.678 227 N HA -0.122 4.618 4.740 0.000 0.000 0.268 227 N C -1.996 173.524 175.510 0.017 0.000 1.010 227 N CA 0.513 53.579 53.050 0.025 0.000 0.784 227 N CB -1.268 37.233 38.487 0.023 0.000 0.905 227 N HN 0.473 nan 8.380 nan 0.000 0.552 228 P HA -0.031 nan 4.420 nan 0.000 0.270 228 P C -0.421 176.879 177.300 0.000 0.000 1.227 228 P CA 0.252 63.354 63.100 0.003 0.000 0.788 228 P CB 0.777 32.482 31.700 0.009 0.000 0.926 229 Q N 0.000 119.796 119.800 -0.007 0.000 2.315 229 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 229 Q CA 0.000 55.799 55.803 -0.006 0.000 1.022 229 Q CB 0.000 28.733 28.738 -0.008 0.000 1.108 229 Q HN 0.000 nan 8.270 nan 0.000 0.481