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 1m7a_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLKPNVAIIV AALKPALGIG YKGKMPWRLR KEIRYFKDVT TRTTKPNTRN DATA SEQUENCE AVIMGRKTWE SIPQKFRPLP DRLNIILSRS YENEIIDDNI IHASSIESSL DATA SEQUENCE NLVSDVERVF IIGGAEIYNE LINNSLVSHL LITEIEHPSP ESIEMDTFLK DATA SEQUENCE FPLESWTKQP KSELQKFVGD TVLEDDIKEG DFTYNYTLWT RK 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 0.000 176.299 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 L N 4.652 125.875 121.223 -0.001 0.000 2.380 2 L HA 0.494 4.831 4.340 -0.005 0.000 0.273 2 L C -0.382 176.488 176.870 0.001 0.000 1.138 2 L CA 0.661 55.501 54.840 -0.000 0.000 0.832 2 L CB 1.080 43.138 42.059 -0.000 0.000 1.124 2 L HN 0.539 nan 8.230 nan 0.000 0.454 3 K N 3.356 123.757 120.400 0.001 0.000 2.375 3 K HA 0.607 4.924 4.320 -0.005 0.000 0.249 3 K C -2.287 174.315 176.600 0.003 0.000 0.942 3 K CA -1.693 54.596 56.287 0.002 0.000 0.806 3 K CB 1.513 34.014 32.500 0.002 0.000 1.227 3 K HN 0.399 nan 8.250 nan 0.000 0.430 4 P HA 0.162 nan 4.420 nan 0.000 0.274 4 P C -1.121 176.181 177.300 0.002 0.000 1.246 4 P CA -0.533 62.567 63.100 -0.000 0.000 0.795 4 P CB 0.432 32.132 31.700 0.000 0.000 1.006 5 N N -0.082 118.614 118.700 -0.007 0.000 2.457 5 N HA 0.369 5.106 4.740 -0.005 0.000 0.250 5 N C -1.174 174.320 175.510 -0.027 0.000 0.982 5 N CA -0.326 52.728 53.050 0.007 0.000 0.941 5 N CB 0.518 39.003 38.487 -0.002 0.000 1.120 5 N HN 0.072 nan 8.380 nan 0.000 0.505 6 V N 0.989 120.912 119.914 0.014 0.000 2.604 6 V HA 0.923 5.040 4.120 -0.005 0.000 0.305 6 V C -0.294 175.833 176.094 0.055 0.000 1.043 6 V CA -1.011 61.284 62.300 -0.009 0.000 0.888 6 V CB 1.491 33.329 31.823 0.025 0.000 0.995 6 V HN 0.654 nan 8.190 nan 0.000 0.429 7 A N 4.427 127.247 122.820 -0.000 0.000 2.475 7 A HA 0.889 5.206 4.320 -0.005 0.000 0.301 7 A C -1.020 176.665 177.584 0.168 0.000 1.059 7 A CA -0.594 51.503 52.037 0.100 0.000 0.710 7 A CB 1.320 20.370 19.000 0.083 0.000 1.288 7 A HN 0.752 nan 8.150 nan 0.000 0.408 8 I N 1.928 122.599 120.570 0.167 0.000 2.396 8 I HA 0.433 4.600 4.170 -0.005 0.000 0.292 8 I C -0.403 175.881 176.117 0.279 0.000 0.999 8 I CA -0.334 61.111 61.300 0.241 0.000 1.310 8 I CB 1.418 39.469 38.000 0.085 0.000 1.404 8 I HN 0.648 nan 8.210 nan 0.000 0.496 9 I N 7.113 127.924 120.570 0.402 0.000 2.498 9 I HA 0.661 4.828 4.170 -0.005 0.000 0.290 9 I C -1.520 174.793 176.117 0.326 0.000 1.032 9 I CA -0.451 61.064 61.300 0.358 0.000 1.073 9 I CB 1.787 40.035 38.000 0.413 0.000 1.251 9 I HN 0.375 nan 8.210 nan 0.000 0.426 10 V N 6.311 126.332 119.914 0.178 0.000 3.204 10 V HA 0.870 4.987 4.120 -0.005 0.000 0.298 10 V C -1.409 174.725 176.094 0.066 0.000 1.328 10 V CA -0.205 62.138 62.300 0.071 0.000 1.035 10 V CB 2.247 33.882 31.823 -0.313 0.000 1.095 10 V HN 0.883 nan 8.190 nan 0.000 0.442 11 A N 3.793 126.655 122.820 0.071 0.000 2.318 11 A HA 1.030 5.348 4.320 -0.005 0.000 0.317 11 A C -0.321 177.310 177.584 0.079 0.000 1.159 11 A CA 0.110 52.172 52.037 0.042 0.000 0.799 11 A CB 1.344 20.385 19.000 0.068 0.000 1.194 11 A HN 2.136 nan 8.150 nan 0.000 0.479 12 A N 1.764 124.545 122.820 -0.064 0.000 2.539 12 A HA 0.713 5.031 4.320 -0.005 0.000 0.296 12 A C -1.354 176.148 177.584 -0.137 0.000 1.073 12 A CA -0.516 51.510 52.037 -0.019 0.000 0.700 12 A CB 1.237 20.186 19.000 -0.085 0.000 1.296 12 A HN 1.524 nan 8.150 nan 0.000 0.405 13 L N 1.428 122.637 121.223 -0.023 0.000 2.275 13 L HA 0.452 4.789 4.340 -0.005 0.000 0.288 13 L C 0.095 176.987 176.870 0.036 0.000 1.046 13 L CA 0.044 54.859 54.840 -0.042 0.000 0.805 13 L CB 0.657 42.769 42.059 0.088 0.000 1.193 13 L HN 0.662 nan 8.230 nan 0.000 0.426 14 K N 6.415 126.826 120.400 0.019 0.000 2.154 14 K HA 0.349 4.666 4.320 -0.005 0.000 0.264 14 K C -1.785 174.850 176.600 0.059 0.000 1.008 14 K CA -1.352 54.958 56.287 0.038 0.000 0.937 14 K CB 0.944 33.464 32.500 0.033 0.000 1.002 14 K HN 0.495 nan 8.250 nan 0.000 0.469 15 P HA 0.049 nan 4.420 nan 0.000 0.252 15 P C 0.457 177.780 177.300 0.039 0.000 1.218 15 P CA 0.427 63.552 63.100 0.041 0.000 0.807 15 P CB 0.408 32.128 31.700 0.033 0.000 1.072 16 A N 0.499 123.359 122.820 0.068 0.000 2.208 16 A HA 0.175 4.492 4.320 -0.005 0.000 0.209 16 A C 1.130 178.803 177.584 0.149 0.000 1.161 16 A CA 0.067 52.148 52.037 0.073 0.000 0.782 16 A CB -1.014 18.033 19.000 0.078 0.000 0.816 16 A HN 0.149 nan 8.150 nan 0.000 0.477 17 L N -1.881 119.411 121.223 0.115 0.000 3.548 17 L HA -0.184 4.153 4.340 -0.005 0.000 0.443 17 L C 0.788 177.749 176.870 0.152 0.000 1.286 17 L CA -0.211 54.665 54.840 0.059 0.000 0.863 17 L CB -2.423 39.590 42.059 -0.076 0.000 1.734 17 L HN 0.443 nan 8.230 nan 0.000 0.873 18 G N 0.783 109.704 108.800 0.201 0.000 2.403 18 G HA2 0.520 4.478 3.960 -0.005 0.000 0.259 18 G HA3 0.520 4.478 3.960 -0.005 0.000 0.259 18 G C 0.849 175.744 174.900 -0.009 0.000 1.244 18 G CA 0.064 45.117 45.100 -0.080 0.000 0.849 18 G HN 0.613 nan 8.290 nan 0.000 0.532 19 I N -0.187 120.266 120.570 -0.195 0.000 4.327 19 I HA 0.572 4.739 4.170 -0.005 0.000 0.331 19 I C 0.595 176.539 176.117 -0.288 0.000 1.348 19 I CA -0.227 61.009 61.300 -0.106 0.000 1.152 19 I CB 0.827 38.799 38.000 -0.047 0.000 1.151 19 I HN 0.612 nan 8.210 nan 0.000 0.410 20 G N 0.432 109.019 108.800 -0.355 0.000 2.523 20 G HA2 0.484 4.441 3.960 -0.005 0.000 0.291 20 G HA3 0.484 4.441 3.960 -0.005 0.000 0.291 20 G C -2.601 172.178 174.900 -0.201 0.000 1.450 20 G CA -0.510 44.397 45.100 -0.322 0.000 0.790 20 G HN 0.078 nan 8.290 nan 0.000 0.496 21 Y N 0.531 120.649 120.300 -0.304 0.000 2.358 21 Y HA 0.502 5.049 4.550 -0.005 0.000 0.324 21 Y C 0.056 175.853 175.900 -0.172 0.000 1.123 21 Y CA -1.092 56.875 58.100 -0.222 0.000 1.067 21 Y CB 1.787 40.124 38.460 -0.205 0.000 1.230 21 Y HN 0.655 nan 8.280 nan 0.000 0.429 22 K N 4.482 124.480 120.400 -0.671 0.000 3.156 22 K HA -0.160 4.158 4.320 -0.005 0.000 0.266 22 K C 0.851 177.277 176.600 -0.289 0.000 0.966 22 K CA 1.450 57.419 56.287 -0.529 0.000 0.719 22 K CB -1.513 30.564 32.500 -0.706 0.000 1.333 22 K HN 1.561 nan 8.250 nan 0.000 0.468 23 G N -1.436 107.230 108.800 -0.224 0.000 2.184 23 G HA2 -0.389 3.568 3.960 -0.005 0.000 0.264 23 G HA3 -0.389 3.568 3.960 -0.005 0.000 0.264 23 G C 0.138 174.941 174.900 -0.161 0.000 0.975 23 G CA 0.934 45.935 45.100 -0.165 0.000 0.642 23 G HN 0.437 nan 8.290 nan 0.000 0.536 24 K N -0.999 119.292 120.400 -0.182 0.000 2.409 24 K HA 0.730 5.047 4.320 -0.005 0.000 0.252 24 K C 0.153 176.587 176.600 -0.277 0.000 1.036 24 K CA -1.123 55.047 56.287 -0.195 0.000 0.871 24 K CB 1.216 33.622 32.500 -0.157 0.000 1.374 24 K HN 0.124 nan 8.250 nan 0.000 0.459 25 M N 1.916 121.299 119.600 -0.362 0.000 2.274 25 M HA 0.202 4.679 4.480 -0.005 0.000 0.344 25 M C -1.759 174.100 176.300 -0.734 0.000 1.161 25 M CA -1.750 53.150 55.300 -0.666 0.000 1.126 25 M CB 0.885 33.060 32.600 -0.708 0.000 1.522 25 M HN 0.277 nan 8.290 nan 0.000 0.461 26 P HA 0.022 nan 4.420 nan 0.000 0.247 26 P C -1.546 175.524 177.300 -0.383 0.000 1.225 26 P CA 0.637 63.366 63.100 -0.619 0.000 0.768 26 P CB -0.233 31.156 31.700 -0.518 0.000 1.020 27 W N -2.123 119.060 121.300 -0.195 0.000 3.075 27 W HA 0.603 5.260 4.660 -0.005 0.000 0.334 27 W C -1.075 175.304 176.519 -0.234 0.000 1.243 27 W CA -1.210 55.957 57.345 -0.297 0.000 1.170 27 W CB 0.885 29.886 29.460 -0.765 0.000 1.452 27 W HN -0.502 nan 8.180 nan 0.000 0.572 28 R N 2.433 122.981 120.500 0.080 0.000 2.467 28 R HA 0.484 4.821 4.340 -0.005 0.000 0.299 28 R C -1.799 174.532 176.300 0.052 0.000 1.120 28 R CA -0.610 55.514 56.100 0.040 0.000 0.940 28 R CB 0.709 31.018 30.300 0.015 0.000 1.161 28 R HN 0.788 nan 8.270 nan 0.000 0.506 29 L N 5.271 126.516 121.223 0.037 0.000 2.294 29 L HA 0.464 4.801 4.340 -0.005 0.000 0.283 29 L C 1.476 178.381 176.870 0.057 0.000 1.015 29 L CA -0.625 54.213 54.840 -0.002 0.000 0.831 29 L CB 1.880 43.790 42.059 -0.247 0.000 1.217 29 L HN 0.484 nan 8.230 nan 0.000 0.420 30 R N 1.632 122.190 120.500 0.097 0.000 2.073 30 R HA -0.128 4.209 4.340 -0.005 0.000 0.234 30 R C 1.624 178.009 176.300 0.141 0.000 1.134 30 R CA 1.376 57.536 56.100 0.099 0.000 0.952 30 R CB -0.058 30.294 30.300 0.087 0.000 0.850 30 R HN 0.514 nan 8.270 nan 0.000 0.433 31 K N 0.368 120.891 120.400 0.205 0.000 2.097 31 K HA -0.119 4.198 4.320 -0.005 0.000 0.205 31 K C 2.147 178.952 176.600 0.343 0.000 1.050 31 K CA 0.759 57.205 56.287 0.264 0.000 0.938 31 K CB 0.012 32.684 32.500 0.287 0.000 0.718 31 K HN 0.092 nan 8.250 nan 0.000 0.442 32 E N 1.379 121.771 120.200 0.319 0.000 2.058 32 E HA -0.175 4.172 4.350 -0.005 0.000 0.194 32 E C 1.906 178.667 176.600 0.269 0.000 0.997 32 E CA 1.231 57.785 56.400 0.257 0.000 0.801 32 E CB -0.093 29.510 29.700 -0.162 0.000 0.746 32 E HN 0.282 nan 8.360 nan 0.000 0.450 33 I N 0.513 121.189 120.570 0.177 0.000 2.286 33 I HA -0.264 3.903 4.170 -0.005 0.000 0.248 33 I C 2.665 178.913 176.117 0.220 0.000 1.115 33 I CA 0.964 62.369 61.300 0.175 0.000 1.392 33 I CB -0.221 37.827 38.000 0.079 0.000 1.065 33 I HN -0.005 nan 8.210 nan 0.000 0.418 34 R N 0.704 121.316 120.500 0.186 0.000 2.075 34 R HA -0.229 4.108 4.340 -0.005 0.000 0.232 34 R C 2.301 178.685 176.300 0.140 0.000 1.126 34 R CA 1.668 57.853 56.100 0.142 0.000 0.963 34 R CB -1.105 29.267 30.300 0.120 0.000 0.858 34 R HN 0.448 nan 8.270 nan 0.000 0.435 35 Y N -0.137 120.195 120.300 0.052 0.000 2.145 35 Y HA -0.231 4.316 4.550 -0.005 0.000 0.286 35 Y C 1.896 177.761 175.900 -0.057 0.000 1.145 35 Y CA 2.131 60.183 58.100 -0.080 0.000 1.148 35 Y CB -0.585 37.734 38.460 -0.235 0.000 0.981 35 Y HN 0.153 nan 8.280 nan 0.000 0.507 36 F N 1.476 121.410 119.950 -0.026 0.000 2.091 36 F HA -0.266 4.258 4.527 -0.005 0.000 0.299 36 F C 2.527 178.199 175.800 -0.213 0.000 1.103 36 F CA 2.512 60.427 58.000 -0.141 0.000 1.228 36 F CB -0.545 38.461 39.000 0.011 0.000 0.984 36 F HN 0.035 nan 8.300 nan 0.000 0.477 37 K N 0.183 120.472 120.400 -0.184 0.000 2.002 37 K HA -0.216 4.102 4.320 -0.005 0.000 0.209 37 K C 1.801 178.205 176.600 -0.327 0.000 1.048 37 K CA 2.087 58.211 56.287 -0.272 0.000 0.930 37 K CB -0.446 32.024 32.500 -0.049 0.000 0.714 37 K HN 0.251 nan 8.250 nan 0.000 0.438 38 D N 0.401 120.648 120.400 -0.255 0.000 2.104 38 D HA -0.150 4.487 4.640 -0.005 0.000 0.194 38 D C 2.008 178.101 176.300 -0.345 0.000 0.994 38 D CA 1.259 55.113 54.000 -0.244 0.000 0.830 38 D CB -0.287 40.415 40.800 -0.164 0.000 0.959 38 D HN 0.077 nan 8.370 nan 0.000 0.452 39 V N 1.129 120.719 119.914 -0.541 0.000 2.453 39 V HA -0.181 3.936 4.120 -0.005 0.000 0.247 39 V C 2.610 178.300 176.094 -0.672 0.000 1.048 39 V CA 2.057 64.023 62.300 -0.557 0.000 1.049 39 V CB -0.898 30.472 31.823 -0.755 0.000 0.672 39 V HN 0.372 nan 8.190 nan 0.000 0.457 40 T N -3.424 110.591 114.554 -0.897 0.000 2.995 40 T HA -0.117 4.230 4.350 -0.005 0.000 0.269 40 T C 1.625 176.063 174.700 -0.437 0.000 1.091 40 T CA 1.643 63.145 62.100 -0.997 0.000 1.128 40 T CB -0.260 67.941 68.868 -1.112 0.000 0.891 40 T HN 0.445 nan 8.240 nan 0.000 0.492 41 T N 0.609 114.970 114.554 -0.322 0.000 3.010 41 T HA 0.203 4.550 4.350 -0.005 0.000 0.252 41 T C 0.989 175.628 174.700 -0.102 0.000 1.047 41 T CA -0.251 61.752 62.100 -0.162 0.000 1.140 41 T CB -0.014 68.770 68.868 -0.140 0.000 0.885 41 T HN 0.378 nan 8.240 nan 0.000 0.464 42 R N 2.964 123.391 120.500 -0.122 0.000 2.623 42 R HA 0.183 4.520 4.340 -0.005 0.000 0.271 42 R C -0.275 175.997 176.300 -0.046 0.000 1.043 42 R CA 0.545 56.597 56.100 -0.079 0.000 1.083 42 R CB 0.301 30.544 30.300 -0.096 0.000 0.974 42 R HN 0.320 nan 8.270 nan 0.000 0.436 43 T N -0.656 113.873 114.554 -0.040 0.000 2.887 43 T HA 0.198 4.545 4.350 -0.005 0.000 0.292 43 T C 1.058 175.731 174.700 -0.044 0.000 1.087 43 T CA -0.313 61.766 62.100 -0.035 0.000 1.009 43 T CB 1.684 70.540 68.868 -0.019 0.000 1.203 43 T HN 0.637 nan 8.240 nan 0.000 0.518 44 T N -1.884 112.642 114.554 -0.047 0.000 3.067 44 T HA 0.173 4.520 4.350 -0.005 0.000 0.261 44 T C 0.511 175.194 174.700 -0.030 0.000 1.110 44 T CA 0.235 62.309 62.100 -0.044 0.000 1.113 44 T CB -0.549 68.289 68.868 -0.050 0.000 0.917 44 T HN 0.921 nan 8.240 nan 0.000 0.499 45 K N 0.480 120.865 120.400 -0.025 0.000 2.477 45 K HA 0.710 5.027 4.320 -0.005 0.000 0.255 45 K C -3.527 173.064 176.600 -0.015 0.000 0.952 45 K CA -2.643 53.633 56.287 -0.018 0.000 0.826 45 K CB 1.463 33.954 32.500 -0.015 0.000 1.331 45 K HN -0.182 nan 8.250 nan 0.000 0.437 46 P HA 0.090 nan 4.420 nan 0.000 0.272 46 P C -0.766 176.529 177.300 -0.008 0.000 1.240 46 P CA -0.240 62.855 63.100 -0.010 0.000 0.791 46 P CB 0.214 31.909 31.700 -0.008 0.000 0.978 47 N N -2.482 116.214 118.700 -0.006 0.000 2.741 47 N HA -0.127 4.610 4.740 -0.005 0.000 0.250 47 N C -0.156 175.352 175.510 -0.003 0.000 1.115 47 N CA 1.554 54.601 53.050 -0.004 0.000 0.724 47 N CB -2.048 36.437 38.487 -0.003 0.000 1.090 47 N HN 0.689 nan 8.380 nan 0.000 0.558 48 T N -2.538 112.013 114.554 -0.004 0.000 2.901 48 T HA 0.817 5.164 4.350 -0.005 0.000 0.293 48 T C 0.002 174.702 174.700 0.001 0.000 1.084 48 T CA -0.978 61.120 62.100 -0.003 0.000 1.008 48 T CB 3.249 72.114 68.868 -0.006 0.000 1.170 48 T HN 0.473 nan 8.240 nan 0.000 0.509 49 R N 0.499 121.003 120.500 0.008 0.000 2.781 49 R HA 0.659 4.996 4.340 -0.005 0.000 0.269 49 R C -1.342 174.978 176.300 0.034 0.000 1.025 49 R CA -1.042 55.069 56.100 0.017 0.000 0.914 49 R CB 0.940 31.251 30.300 0.018 0.000 1.236 49 R HN 0.532 nan 8.270 nan 0.000 0.465 50 N N -0.677 118.058 118.700 0.059 0.000 2.518 50 N HA 0.621 5.358 4.740 -0.005 0.000 0.284 50 N C -1.097 174.477 175.510 0.107 0.000 1.230 50 N CA -0.503 52.612 53.050 0.107 0.000 0.941 50 N CB 1.914 40.539 38.487 0.229 0.000 1.219 50 N HN 0.720 nan 8.380 nan 0.000 0.560 51 A N -0.104 122.795 122.820 0.131 0.000 2.337 51 A HA 0.678 4.995 4.320 -0.005 0.000 0.331 51 A C -0.509 177.192 177.584 0.194 0.000 1.137 51 A CA -0.635 51.475 52.037 0.122 0.000 0.807 51 A CB 0.741 19.789 19.000 0.080 0.000 1.250 51 A HN 0.412 nan 8.150 nan 0.000 0.468 52 V N -0.090 119.925 119.914 0.168 0.000 2.487 52 V HA 0.745 4.862 4.120 -0.005 0.000 0.298 52 V C -0.612 175.576 176.094 0.158 0.000 1.028 52 V CA -0.520 61.904 62.300 0.207 0.000 0.860 52 V CB 0.887 32.834 31.823 0.206 0.000 0.991 52 V HN 0.663 nan 8.190 nan 0.000 0.427 53 I N 6.629 127.292 120.570 0.156 0.000 2.404 53 I HA 0.710 4.878 4.170 -0.005 0.000 0.293 53 I C 0.055 176.224 176.117 0.087 0.000 0.992 53 I CA -0.512 60.846 61.300 0.097 0.000 1.149 53 I CB 1.845 39.891 38.000 0.077 0.000 1.315 53 I HN 0.896 nan 8.210 nan 0.000 0.446 54 M N 4.028 123.663 119.600 0.058 0.000 2.622 54 M HA 0.738 5.215 4.480 -0.005 0.000 0.276 54 M C -0.648 175.655 176.300 0.005 0.000 1.265 54 M CA -0.692 54.630 55.300 0.036 0.000 0.850 54 M CB 1.972 34.639 32.600 0.111 0.000 1.720 54 M HN 0.480 nan 8.290 nan 0.000 0.465 55 G N 0.524 109.309 108.800 -0.024 0.000 2.537 55 G HA2 0.338 4.295 3.960 -0.005 0.000 0.273 55 G HA3 0.338 4.295 3.960 -0.005 0.000 0.273 55 G C 0.227 175.135 174.900 0.013 0.000 1.189 55 G CA -0.619 44.458 45.100 -0.038 0.000 0.881 55 G HN 0.985 nan 8.290 nan 0.000 0.535 56 R N 0.092 120.573 120.500 -0.032 0.000 2.096 56 R HA -0.082 4.255 4.340 -0.005 0.000 0.235 56 R C 2.184 178.540 176.300 0.093 0.000 1.127 56 R CA 1.550 57.666 56.100 0.026 0.000 0.968 56 R CB -0.214 30.016 30.300 -0.117 0.000 0.861 56 R HN 0.583 nan 8.270 nan 0.000 0.440 57 K N -0.732 119.680 120.400 0.019 0.000 2.097 57 K HA -0.066 4.251 4.320 -0.005 0.000 0.205 57 K C 2.009 178.622 176.600 0.021 0.000 1.050 57 K CA 1.850 58.142 56.287 0.009 0.000 0.938 57 K CB -0.049 32.430 32.500 -0.035 0.000 0.718 57 K HN 0.200 nan 8.250 nan 0.000 0.442 58 T N 0.897 115.469 114.554 0.031 0.000 2.737 58 T HA -0.177 4.170 4.350 -0.005 0.000 0.265 58 T C 1.247 176.015 174.700 0.113 0.000 1.038 58 T CA 0.932 63.049 62.100 0.029 0.000 1.144 58 T CB -0.297 68.573 68.868 0.003 0.000 0.866 58 T HN 0.460 nan 8.240 nan 0.000 0.434 59 W N 2.346 123.640 121.300 -0.009 0.000 2.317 59 W HA -0.190 4.467 4.660 -0.005 0.000 0.318 59 W C 1.686 178.220 176.519 0.026 0.000 1.227 59 W CA 1.538 58.899 57.345 0.028 0.000 1.269 59 W CB -0.260 29.233 29.460 0.055 0.000 1.155 59 W HN 0.390 nan 8.180 nan 0.000 0.484 60 E N 0.130 120.391 120.200 0.100 0.000 2.333 60 E HA -0.182 4.165 4.350 -0.005 0.000 0.198 60 E C 2.211 178.755 176.600 -0.093 0.000 1.007 60 E CA 1.565 57.944 56.400 -0.035 0.000 0.845 60 E CB -0.198 29.542 29.700 0.066 0.000 0.766 60 E HN 0.252 nan 8.360 nan 0.000 0.507 61 S N 0.211 115.864 115.700 -0.079 0.000 2.527 61 S HA 0.022 4.489 4.470 -0.005 0.000 0.222 61 S C 0.858 175.389 174.600 -0.114 0.000 0.985 61 S CA -0.051 58.094 58.200 -0.091 0.000 0.921 61 S CB -0.177 62.971 63.200 -0.086 0.000 0.772 61 S HN 0.044 nan 8.310 nan 0.000 0.529 62 I N 3.055 123.528 120.570 -0.162 0.000 2.395 62 I HA 0.344 4.511 4.170 -0.005 0.000 0.289 62 I C -2.502 173.524 176.117 -0.151 0.000 1.023 62 I CA -2.739 58.468 61.300 -0.154 0.000 1.350 62 I CB 0.841 38.720 38.000 -0.202 0.000 1.409 62 I HN -0.052 nan 8.210 nan 0.000 0.507 63 P HA -0.039 nan 4.420 nan 0.000 0.265 63 P C 0.328 177.603 177.300 -0.043 0.000 1.193 63 P CA -0.232 62.885 63.100 0.029 0.000 0.765 63 P CB 0.452 32.289 31.700 0.228 0.000 0.823 64 Q N 4.210 123.945 119.800 -0.107 0.000 2.248 64 Q HA -0.245 4.092 4.340 -0.005 0.000 0.208 64 Q C 1.208 177.109 176.000 -0.166 0.000 0.984 64 Q CA 1.319 57.033 55.803 -0.149 0.000 0.875 64 Q CB -0.439 28.237 28.738 -0.103 0.000 0.910 64 Q HN 0.363 nan 8.270 nan 0.000 0.433 65 K N -0.147 120.111 120.400 -0.237 0.000 2.366 65 K HA -0.046 4.272 4.320 -0.005 0.000 0.198 65 K C 0.625 176.892 176.600 -0.555 0.000 1.044 65 K CA 0.612 56.649 56.287 -0.417 0.000 0.973 65 K CB 0.003 32.166 32.500 -0.561 0.000 0.767 65 K HN 0.277 nan 8.250 nan 0.000 0.475 66 F N 2.327 122.226 119.950 -0.084 0.000 2.664 66 F HA 0.236 4.760 4.527 -0.005 0.000 0.303 66 F C 0.739 176.483 175.800 -0.093 0.000 1.092 66 F CA -0.636 57.320 58.000 -0.072 0.000 1.305 66 F CB 0.342 39.301 39.000 -0.067 0.000 1.054 66 F HN 0.007 nan 8.300 nan 0.000 0.565 67 R N 0.449 120.924 120.500 -0.042 0.000 2.803 67 R HA 0.592 4.929 4.340 -0.005 0.000 0.276 67 R C -3.042 173.282 176.300 0.040 0.000 0.978 67 R CA -1.850 54.191 56.100 -0.099 0.000 0.939 67 R CB 0.760 30.702 30.300 -0.596 0.000 1.179 67 R HN -0.214 nan 8.270 nan 0.000 0.472 68 P HA 0.065 nan 4.420 nan 0.000 0.272 68 P C -0.154 177.272 177.300 0.209 0.000 1.240 68 P CA -0.423 62.880 63.100 0.338 0.000 0.791 68 P CB 0.599 32.476 31.700 0.294 0.000 0.978 69 L N 2.700 124.068 121.223 0.242 0.000 2.534 69 L HA 0.111 4.448 4.340 -0.005 0.000 0.271 69 L C -1.619 175.327 176.870 0.126 0.000 1.178 69 L CA -1.523 53.421 54.840 0.174 0.000 0.907 69 L CB -0.307 41.869 42.059 0.196 0.000 1.164 69 L HN 0.263 nan 8.230 nan 0.000 0.482 70 P HA 0.018 nan 4.420 nan 0.000 0.269 70 P C -0.300 177.024 177.300 0.040 0.000 1.215 70 P CA 0.010 63.151 63.100 0.067 0.000 0.780 70 P CB 0.628 32.365 31.700 0.062 0.000 0.898 71 D N -1.275 119.145 120.400 0.033 0.000 3.079 71 D HA -0.169 4.468 4.640 -0.005 0.000 0.214 71 D C 0.053 176.362 176.300 0.015 0.000 1.145 71 D CA 1.195 55.204 54.000 0.016 0.000 0.958 71 D CB -0.945 39.855 40.800 -0.001 0.000 1.117 71 D HN 0.565 nan 8.370 nan 0.000 0.416 72 R N -0.533 119.987 120.500 0.034 0.000 2.771 72 R HA 0.561 4.898 4.340 -0.005 0.000 0.274 72 R C -0.706 175.631 176.300 0.061 0.000 0.987 72 R CA -0.957 55.169 56.100 0.043 0.000 0.908 72 R CB 1.719 32.043 30.300 0.040 0.000 1.213 72 R HN -0.038 nan 8.270 nan 0.000 0.468 73 L N 1.924 123.183 121.223 0.059 0.000 2.367 73 L HA 0.260 4.597 4.340 -0.005 0.000 0.275 73 L C -0.740 176.173 176.870 0.070 0.000 1.129 73 L CA 0.466 55.338 54.840 0.053 0.000 0.839 73 L CB 0.451 42.534 42.059 0.040 0.000 1.133 73 L HN 0.518 nan 8.230 nan 0.000 0.453 74 N N 6.751 125.488 118.700 0.063 0.000 2.424 74 N HA 0.447 5.185 4.740 -0.005 0.000 0.271 74 N C -1.113 174.386 175.510 -0.019 0.000 0.985 74 N CA -0.490 52.599 53.050 0.066 0.000 0.921 74 N CB 1.536 40.105 38.487 0.136 0.000 1.149 74 N HN 0.503 nan 8.380 nan 0.000 0.492 75 I N 3.318 123.885 120.570 -0.004 0.000 2.406 75 I HA 0.431 4.598 4.170 -0.005 0.000 0.290 75 I C -0.710 175.376 176.117 -0.051 0.000 0.999 75 I CA -0.764 60.519 61.300 -0.029 0.000 1.124 75 I CB 1.499 39.506 38.000 0.011 0.000 1.289 75 I HN 0.281 nan 8.210 nan 0.000 0.441 76 I N 6.753 127.262 120.570 -0.100 0.000 2.509 76 I HA 0.420 4.587 4.170 -0.005 0.000 0.293 76 I C -0.523 175.595 176.117 0.002 0.000 1.020 76 I CA -0.276 60.957 61.300 -0.112 0.000 1.088 76 I CB 1.856 39.632 38.000 -0.374 0.000 1.267 76 I HN 0.333 nan 8.210 nan 0.000 0.430 77 L N 4.719 125.921 121.223 -0.034 0.000 2.307 77 L HA 0.725 5.062 4.340 -0.005 0.000 0.284 77 L C -0.059 176.653 176.870 -0.262 0.000 1.023 77 L CA -0.218 54.579 54.840 -0.071 0.000 0.810 77 L CB 1.718 43.743 42.059 -0.056 0.000 1.231 77 L HN 0.667 nan 8.230 nan 0.000 0.423 78 S N 1.866 117.306 115.700 -0.434 0.000 2.533 78 S HA 0.397 4.864 4.470 -0.005 0.000 0.271 78 S C 0.370 174.736 174.600 -0.390 0.000 1.143 78 S CA -0.766 57.041 58.200 -0.654 0.000 0.891 78 S CB 1.606 63.896 63.200 -1.517 0.000 1.105 78 S HN 0.687 nan 8.310 nan 0.000 0.468 79 R N 1.813 122.159 120.500 -0.256 0.000 2.280 79 R HA 0.078 4.415 4.340 -0.005 0.000 0.207 79 R C 1.140 177.367 176.300 -0.122 0.000 1.043 79 R CA 0.924 56.940 56.100 -0.141 0.000 1.006 79 R CB -0.119 30.124 30.300 -0.096 0.000 0.885 79 R HN 0.464 nan 8.270 nan 0.000 0.467 80 S N -0.511 115.075 115.700 -0.190 0.000 2.535 80 S HA 0.121 4.588 4.470 -0.005 0.000 0.214 80 S C -0.379 174.243 174.600 0.037 0.000 0.980 80 S CA 0.005 58.151 58.200 -0.090 0.000 0.907 80 S CB 0.169 63.312 63.200 -0.095 0.000 0.790 80 S HN 0.118 nan 8.310 nan 0.000 0.510 81 Y N 2.358 122.631 120.300 -0.045 0.000 2.316 81 Y HA 0.511 5.058 4.550 -0.005 0.000 0.324 81 Y C 0.786 176.687 175.900 0.002 0.000 1.267 81 Y CA -1.745 56.342 58.100 -0.022 0.000 1.311 81 Y CB 0.347 38.759 38.460 -0.080 0.000 1.267 81 Y HN -0.035 nan 8.280 nan 0.000 0.516 82 E N 0.902 121.227 120.200 0.209 0.000 2.204 82 E HA 0.188 4.535 4.350 -0.005 0.000 0.276 82 E C -0.815 175.842 176.600 0.095 0.000 0.974 82 E CA -0.818 55.647 56.400 0.107 0.000 0.815 82 E CB 0.889 30.628 29.700 0.064 0.000 1.119 82 E HN 0.634 nan 8.360 nan 0.000 0.393 83 N N 2.060 120.800 118.700 0.066 0.000 2.414 83 N HA -0.031 4.706 4.740 -0.005 0.000 0.268 83 N C -0.194 175.322 175.510 0.010 0.000 1.286 83 N CA 0.777 53.853 53.050 0.044 0.000 0.896 83 N CB 0.499 39.004 38.487 0.029 0.000 1.093 83 N HN 0.335 nan 8.380 nan 0.000 0.480 84 E N 3.045 123.237 120.200 -0.013 0.000 2.321 84 E HA 0.250 4.597 4.350 -0.005 0.000 0.281 84 E C -1.259 175.277 176.600 -0.107 0.000 0.910 84 E CA -0.619 55.738 56.400 -0.071 0.000 0.770 84 E CB 1.356 30.980 29.700 -0.127 0.000 1.225 84 E HN 0.397 nan 8.360 nan 0.000 0.417 85 I N 6.403 126.918 120.570 -0.092 0.000 2.322 85 I HA 0.137 4.304 4.170 -0.005 0.000 0.292 85 I C 1.154 177.191 176.117 -0.133 0.000 1.060 85 I CA -0.019 61.223 61.300 -0.097 0.000 1.309 85 I CB 0.643 38.607 38.000 -0.059 0.000 1.415 85 I HN 0.685 nan 8.210 nan 0.000 0.492 86 I N 4.687 125.146 120.570 -0.185 0.000 2.162 86 I HA -0.154 4.013 4.170 -0.005 0.000 0.238 86 I C 0.697 176.746 176.117 -0.112 0.000 1.076 86 I CA 1.325 62.508 61.300 -0.194 0.000 1.353 86 I CB 0.002 37.828 38.000 -0.290 0.000 1.063 86 I HN 0.734 nan 8.210 nan 0.000 0.408 87 D N -2.308 118.039 120.400 -0.088 0.000 2.895 87 D HA 0.041 4.678 4.640 -0.005 0.000 0.320 87 D C 0.203 176.482 176.300 -0.035 0.000 1.249 87 D CA -0.518 53.453 54.000 -0.049 0.000 0.997 87 D CB 0.190 40.970 40.800 -0.033 0.000 1.430 87 D HN -0.170 nan 8.370 nan 0.000 0.558 88 D N -1.459 118.930 120.400 -0.018 0.000 2.264 88 D HA -0.033 4.604 4.640 -0.005 0.000 0.208 88 D C 0.706 177.005 176.300 -0.001 0.000 0.966 88 D CA 1.253 55.247 54.000 -0.009 0.000 0.864 88 D CB -0.062 40.737 40.800 -0.003 0.000 0.933 88 D HN 0.430 nan 8.370 nan 0.000 0.499 89 N N -1.447 117.257 118.700 0.006 0.000 2.294 89 N HA 0.239 4.976 4.740 -0.005 0.000 0.186 89 N C -0.310 175.211 175.510 0.019 0.000 1.107 89 N CA -0.024 53.042 53.050 0.026 0.000 0.884 89 N CB 1.364 39.883 38.487 0.053 0.000 1.030 89 N HN 0.092 nan 8.380 nan 0.000 0.482 90 I N 1.387 121.943 120.570 -0.023 0.000 2.498 90 I HA 0.420 4.587 4.170 -0.005 0.000 0.290 90 I C -1.095 174.950 176.117 -0.119 0.000 1.032 90 I CA -0.606 60.644 61.300 -0.082 0.000 1.073 90 I CB 2.310 40.251 38.000 -0.099 0.000 1.251 90 I HN -0.169 nan 8.210 nan 0.000 0.426 91 I N 4.591 125.094 120.570 -0.113 0.000 2.647 91 I HA 0.369 4.536 4.170 -0.005 0.000 0.295 91 I C -0.649 175.454 176.117 -0.023 0.000 1.078 91 I CA -0.581 60.666 61.300 -0.088 0.000 1.048 91 I CB 2.239 40.215 38.000 -0.040 0.000 1.239 91 I HN 0.514 nan 8.210 nan 0.000 0.421 92 H N 3.912 122.848 119.070 -0.224 0.000 2.467 92 H HA 0.699 5.252 4.556 -0.005 0.000 0.326 92 H C -0.568 174.734 175.328 -0.044 0.000 1.094 92 H CA -0.830 55.072 56.048 -0.244 0.000 1.253 92 H CB 1.990 31.387 29.762 -0.608 0.000 1.439 92 H HN 0.685 nan 8.280 nan 0.000 0.479 93 A N 1.696 124.612 122.820 0.161 0.000 2.386 93 A HA 0.288 4.605 4.320 -0.005 0.000 0.311 93 A C 0.662 178.318 177.584 0.120 0.000 1.068 93 A CA -0.666 51.435 52.037 0.107 0.000 0.743 93 A CB 1.183 20.216 19.000 0.055 0.000 1.258 93 A HN 0.773 nan 8.150 nan 0.000 0.429 94 S N 0.227 115.975 115.700 0.080 0.000 2.535 94 S HA 0.338 4.805 4.470 -0.005 0.000 0.214 94 S C 0.555 175.159 174.600 0.007 0.000 0.980 94 S CA 0.588 58.816 58.200 0.046 0.000 0.907 94 S CB -0.510 62.721 63.200 0.051 0.000 0.790 94 S HN 1.875 nan 8.310 nan 0.000 0.510 95 S N -0.579 115.128 115.700 0.012 0.000 2.588 95 S HA 0.577 5.044 4.470 -0.005 0.000 0.269 95 S C 0.422 175.027 174.600 0.007 0.000 1.157 95 S CA -0.932 57.269 58.200 0.002 0.000 0.824 95 S CB 0.187 63.390 63.200 0.006 0.000 1.126 95 S HN 0.053 nan 8.310 nan 0.000 0.464 96 I N 1.217 121.791 120.570 0.006 0.000 2.163 96 I HA -0.202 3.965 4.170 -0.005 0.000 0.243 96 I C 2.409 178.535 176.117 0.017 0.000 1.085 96 I CA 1.738 63.046 61.300 0.013 0.000 1.347 96 I CB -0.444 37.566 38.000 0.017 0.000 1.044 96 I HN 0.746 nan 8.210 nan 0.000 0.408 97 E N 0.556 120.764 120.200 0.014 0.000 2.085 97 E HA -0.182 4.165 4.350 -0.005 0.000 0.194 97 E C 2.296 178.904 176.600 0.014 0.000 0.994 97 E CA 1.544 57.952 56.400 0.014 0.000 0.801 97 E CB -0.261 29.446 29.700 0.012 0.000 0.743 97 E HN 0.302 nan 8.360 nan 0.000 0.453 98 S N 0.253 115.962 115.700 0.015 0.000 2.368 98 S HA -0.187 4.280 4.470 -0.005 0.000 0.224 98 S C 2.098 176.709 174.600 0.018 0.000 1.029 98 S CA 1.185 59.395 58.200 0.017 0.000 0.988 98 S CB -0.446 62.767 63.200 0.021 0.000 0.838 98 S HN 0.473 nan 8.310 nan 0.000 0.462 99 S N 2.178 117.890 115.700 0.020 0.000 2.370 99 S HA -0.052 4.415 4.470 -0.005 0.000 0.226 99 S C 1.634 176.247 174.600 0.021 0.000 1.033 99 S CA 1.075 59.288 58.200 0.022 0.000 1.011 99 S CB -0.708 62.507 63.200 0.023 0.000 0.852 99 S HN 0.469 nan 8.310 nan 0.000 0.457 100 L N 1.080 122.315 121.223 0.020 0.000 2.599 100 L HA 0.228 4.565 4.340 -0.005 0.000 0.230 100 L C 1.564 178.443 176.870 0.014 0.000 1.141 100 L CA 0.471 55.322 54.840 0.019 0.000 0.877 100 L CB -0.561 41.510 42.059 0.020 0.000 1.009 100 L HN 0.382 nan 8.230 nan 0.000 0.447 101 N N -0.771 117.936 118.700 0.013 0.000 2.236 101 N HA 0.160 4.897 4.740 -0.005 0.000 0.196 101 N C 0.875 176.390 175.510 0.008 0.000 1.114 101 N CA -0.043 53.013 53.050 0.009 0.000 0.859 101 N CB 0.539 39.031 38.487 0.009 0.000 0.982 101 N HN 0.219 nan 8.380 nan 0.000 0.493 102 L N 0.862 122.091 121.223 0.010 0.000 2.965 102 L HA 0.223 4.561 4.340 -0.005 0.000 0.254 102 L C 0.386 177.262 176.870 0.009 0.000 1.220 102 L CA -0.097 54.748 54.840 0.008 0.000 1.023 102 L CB 0.895 42.959 42.059 0.009 0.000 1.355 102 L HN 0.058 nan 8.230 nan 0.000 0.545 103 V N -4.431 115.490 119.914 0.010 0.000 2.887 103 V HA 0.196 4.314 4.120 -0.005 0.000 0.370 103 V C 1.440 177.538 176.094 0.007 0.000 1.322 103 V CA 0.308 62.615 62.300 0.012 0.000 1.267 103 V CB 0.083 31.915 31.823 0.015 0.000 1.344 103 V HN 0.309 nan 8.190 nan 0.000 0.573 104 S N -0.382 115.321 115.700 0.005 0.000 2.481 104 S HA -0.069 4.398 4.470 -0.005 0.000 0.231 104 S C 0.904 175.504 174.600 0.001 0.000 0.996 104 S CA 1.125 59.326 58.200 0.002 0.000 0.942 104 S CB -0.286 62.915 63.200 0.001 0.000 0.768 104 S HN 0.613 nan 8.310 nan 0.000 0.520 105 D N 1.596 121.997 120.400 0.003 0.000 2.368 105 D HA 0.260 4.897 4.640 -0.005 0.000 0.218 105 D C 0.539 176.842 176.300 0.005 0.000 1.112 105 D CA 0.043 54.044 54.000 0.003 0.000 0.834 105 D CB 0.735 41.536 40.800 0.002 0.000 0.953 105 D HN 0.525 nan 8.370 nan 0.000 0.505 106 V N -2.875 117.043 119.914 0.006 0.000 3.113 106 V HA 0.453 4.570 4.120 -0.005 0.000 0.316 106 V C 1.140 177.235 176.094 0.001 0.000 1.125 106 V CA -0.868 61.438 62.300 0.010 0.000 1.026 106 V CB 2.725 34.561 31.823 0.022 0.000 1.080 106 V HN -0.198 nan 8.190 nan 0.000 0.444 107 E N 0.834 121.034 120.200 0.000 0.000 2.022 107 E HA 0.189 4.536 4.350 -0.005 0.000 0.190 107 E C 0.807 177.386 176.600 -0.035 0.000 0.973 107 E CA 0.282 56.673 56.400 -0.016 0.000 0.816 107 E CB 0.373 30.063 29.700 -0.017 0.000 0.781 107 E HN 0.698 nan 8.360 nan 0.000 0.456 108 R N -0.114 120.362 120.500 -0.041 0.000 2.832 108 R HA 0.512 4.849 4.340 -0.005 0.000 0.271 108 R C -1.320 174.899 176.300 -0.136 0.000 0.996 108 R CA -0.835 55.179 56.100 -0.143 0.000 0.977 108 R CB 2.429 32.578 30.300 -0.250 0.000 1.168 108 R HN -0.002 nan 8.270 nan 0.000 0.482 109 V N 2.743 122.515 119.914 -0.236 0.000 2.448 109 V HA 0.435 4.552 4.120 -0.005 0.000 0.295 109 V C -0.981 174.968 176.094 -0.241 0.000 1.025 109 V CA -0.610 61.623 62.300 -0.112 0.000 0.859 109 V CB 1.286 33.089 31.823 -0.033 0.000 0.988 109 V HN 0.510 nan 8.190 nan 0.000 0.431 110 F N 4.461 124.473 119.950 0.103 0.000 2.458 110 F HA 0.599 5.124 4.527 -0.004 0.000 0.336 110 F C 0.259 176.150 175.800 0.151 0.000 1.114 110 F CA -0.597 57.485 58.000 0.138 0.000 0.987 110 F CB 1.584 40.654 39.000 0.117 0.000 1.130 110 F HN 0.265 nan 8.300 nan 0.000 0.458 111 I N 5.386 126.158 120.570 0.336 0.000 2.312 111 I HA 0.220 4.387 4.170 -0.005 0.000 0.291 111 I C 0.961 177.281 176.117 0.339 0.000 1.031 111 I CA -0.124 61.333 61.300 0.262 0.000 1.293 111 I CB 1.041 39.180 38.000 0.231 0.000 1.403 111 I HN 0.670 nan 8.210 nan 0.000 0.484 112 I N 2.964 123.677 120.570 0.239 0.000 3.976 112 I HA 0.637 4.804 4.170 -0.005 0.000 0.337 112 I C 0.627 176.749 176.117 0.008 0.000 1.359 112 I CA -0.186 61.276 61.300 0.271 0.000 1.098 112 I CB 0.138 38.381 38.000 0.406 0.000 1.027 112 I HN 0.683 nan 8.210 nan 0.000 0.394 113 G N 0.207 108.758 108.800 -0.415 0.000 2.381 113 G HA2 0.254 4.211 3.960 -0.005 0.000 0.672 113 G HA3 0.254 4.211 3.960 -0.005 0.000 0.672 113 G C -0.374 174.281 174.900 -0.409 0.000 1.324 113 G CA -0.581 44.053 45.100 -0.776 0.000 0.975 113 G HN 0.498 nan 8.290 nan 0.000 0.593 114 G N -1.063 107.543 108.800 -0.324 0.000 2.695 114 G HA2 0.732 4.689 3.960 -0.005 0.000 0.213 114 G HA3 0.732 4.689 3.960 -0.005 0.000 0.213 114 G C 1.657 176.390 174.900 -0.279 0.000 1.406 114 G CA 1.254 46.171 45.100 -0.305 0.000 1.049 114 G HN 1.984 nan 8.290 nan 0.000 0.573 115 A N -0.742 122.067 122.820 -0.018 0.000 1.903 115 A HA -0.155 4.162 4.320 -0.005 0.000 0.219 115 A C 2.111 179.755 177.584 0.100 0.000 1.191 115 A CA 2.495 54.604 52.037 0.119 0.000 0.638 115 A CB -0.839 18.202 19.000 0.068 0.000 0.823 115 A HN 0.728 nan 8.150 nan 0.000 0.451 116 E N -0.567 119.645 120.200 0.020 0.000 2.058 116 E HA -0.183 4.164 4.350 -0.005 0.000 0.194 116 E C 1.924 178.544 176.600 0.034 0.000 0.997 116 E CA 1.384 57.800 56.400 0.027 0.000 0.801 116 E CB -0.157 29.539 29.700 -0.007 0.000 0.746 116 E HN 0.537 nan 8.360 nan 0.000 0.450 117 I N 0.581 121.129 120.570 -0.036 0.000 2.163 117 I HA -0.271 3.897 4.170 -0.005 0.000 0.243 117 I C 2.207 178.366 176.117 0.072 0.000 1.085 117 I CA 1.401 62.679 61.300 -0.037 0.000 1.347 117 I CB -1.418 36.504 38.000 -0.129 0.000 1.044 117 I HN 0.233 nan 8.210 nan 0.000 0.408 118 Y N 1.758 122.133 120.300 0.125 0.000 2.165 118 Y HA -0.212 4.335 4.550 -0.005 0.000 0.286 118 Y C 2.540 178.588 175.900 0.246 0.000 1.155 118 Y CA 1.185 59.416 58.100 0.219 0.000 1.164 118 Y CB -1.153 37.489 38.460 0.304 0.000 0.978 118 Y HN 0.297 nan 8.280 nan 0.000 0.513 119 N N 0.196 119.121 118.700 0.375 0.000 2.223 119 N HA -0.150 4.587 4.740 -0.005 0.000 0.185 119 N C 1.607 177.222 175.510 0.177 0.000 1.016 119 N CA 1.393 54.603 53.050 0.268 0.000 0.863 119 N CB -0.342 38.268 38.487 0.205 0.000 0.983 119 N HN 0.535 nan 8.380 nan 0.000 0.429 120 E N 0.042 120.323 120.200 0.135 0.000 2.216 120 E HA 0.049 4.396 4.350 -0.005 0.000 0.192 120 E C 1.581 178.232 176.600 0.085 0.000 0.988 120 E CA 0.368 56.821 56.400 0.089 0.000 0.834 120 E CB 0.133 29.868 29.700 0.059 0.000 0.772 120 E HN 0.257 nan 8.360 nan 0.000 0.479 121 L N 0.155 121.443 121.223 0.107 0.000 2.513 121 L HA 0.038 4.375 4.340 -0.005 0.000 0.222 121 L C 2.068 178.974 176.870 0.060 0.000 1.096 121 L CA -0.183 54.709 54.840 0.087 0.000 0.857 121 L CB 0.192 42.313 42.059 0.103 0.000 1.026 121 L HN 0.135 nan 8.230 nan 0.000 0.469 122 I N 0.507 121.094 120.570 0.029 0.000 2.361 122 I HA -0.285 3.882 4.170 -0.005 0.000 0.251 122 I C 1.458 177.611 176.117 0.061 0.000 1.133 122 I CA 1.859 63.106 61.300 -0.089 0.000 1.413 122 I CB -0.252 37.577 38.000 -0.285 0.000 1.073 122 I HN 0.271 nan 8.210 nan 0.000 0.424 123 N N -0.094 118.646 118.700 0.068 0.000 2.322 123 N HA 0.020 4.757 4.740 -0.005 0.000 0.194 123 N C 0.209 175.745 175.510 0.044 0.000 1.126 123 N CA -0.130 52.958 53.050 0.063 0.000 0.845 123 N CB -0.298 38.223 38.487 0.056 0.000 0.976 123 N HN 0.380 nan 8.380 nan 0.000 0.475 124 N N 0.416 119.147 118.700 0.052 0.000 2.442 124 N HA -0.004 4.733 4.740 -0.005 0.000 0.265 124 N C 1.219 176.747 175.510 0.030 0.000 1.138 124 N CA -0.315 52.758 53.050 0.038 0.000 0.956 124 N CB 0.651 39.164 38.487 0.043 0.000 1.067 124 N HN 0.047 nan 8.380 nan 0.000 0.474 125 S N 3.706 119.410 115.700 0.006 0.000 2.465 125 S HA -0.138 4.329 4.470 -0.005 0.000 0.241 125 S C 1.563 176.162 174.600 -0.003 0.000 1.000 125 S CA 0.694 58.885 58.200 -0.015 0.000 0.964 125 S CB -0.310 62.875 63.200 -0.025 0.000 0.763 125 S HN 0.639 nan 8.310 nan 0.000 0.512 126 L N 1.076 122.309 121.223 0.016 0.000 2.217 126 L HA 0.119 4.456 4.340 -0.005 0.000 0.211 126 L C 0.553 177.450 176.870 0.045 0.000 1.107 126 L CA 0.254 55.107 54.840 0.023 0.000 0.783 126 L CB -0.320 41.753 42.059 0.023 0.000 0.919 126 L HN 0.208 nan 8.230 nan 0.000 0.442 127 V N 0.742 120.699 119.914 0.072 0.000 2.415 127 V HA -0.011 4.106 4.120 -0.005 0.000 0.267 127 V C 1.146 177.346 176.094 0.177 0.000 1.042 127 V CA 0.692 63.070 62.300 0.129 0.000 1.000 127 V CB 1.010 32.921 31.823 0.146 0.000 1.015 127 V HN 0.387 nan 8.190 nan 0.000 0.478 128 S N 2.861 118.645 115.700 0.140 0.000 2.540 128 S HA 0.270 4.737 4.470 -0.005 0.000 0.222 128 S C 0.242 174.862 174.600 0.033 0.000 1.008 128 S CA -0.249 57.973 58.200 0.036 0.000 0.939 128 S CB 0.059 63.195 63.200 -0.106 0.000 0.865 128 S HN 0.784 nan 8.310 nan 0.000 0.499 129 H N 0.038 119.277 119.070 0.282 0.000 2.806 129 H HA 0.664 5.218 4.556 -0.003 0.000 0.367 129 H C -1.306 174.033 175.328 0.017 0.000 1.136 129 H CA -0.776 55.388 56.048 0.194 0.000 1.178 129 H CB 1.705 31.475 29.762 0.013 0.000 1.718 129 H HN 0.094 nan 8.280 nan 0.000 0.540 130 L N 3.371 124.625 121.223 0.052 0.000 2.356 130 L HA 0.397 4.734 4.340 -0.005 0.000 0.277 130 L C -1.082 175.831 176.870 0.072 0.000 0.996 130 L CA -0.802 53.947 54.840 -0.151 0.000 0.822 130 L CB 1.565 43.255 42.059 -0.614 0.000 1.256 130 L HN 0.313 nan 8.230 nan 0.000 0.413 131 L N 5.246 126.521 121.223 0.087 0.000 2.301 131 L HA 0.494 4.832 4.340 -0.005 0.000 0.278 131 L C -0.347 176.643 176.870 0.199 0.000 1.022 131 L CA 0.244 55.183 54.840 0.164 0.000 0.854 131 L CB 1.050 43.200 42.059 0.150 0.000 1.226 131 L HN 0.430 nan 8.230 nan 0.000 0.429 132 I N 1.905 122.614 120.570 0.232 0.000 2.378 132 I HA 0.303 4.471 4.170 -0.005 0.000 0.291 132 I C 0.074 176.305 176.117 0.190 0.000 0.992 132 I CA -0.403 60.987 61.300 0.149 0.000 1.154 132 I CB 1.785 39.807 38.000 0.037 0.000 1.315 132 I HN 0.401 nan 8.210 nan 0.000 0.448 133 T N 5.727 120.362 114.554 0.135 0.000 2.723 133 T HA 0.169 4.516 4.350 -0.005 0.000 0.297 133 T C -0.011 174.667 174.700 -0.036 0.000 0.925 133 T CA -0.416 61.724 62.100 0.067 0.000 1.030 133 T CB 0.030 68.916 68.868 0.029 0.000 0.905 133 T HN 0.459 nan 8.240 nan 0.000 0.502 134 E N 3.666 123.862 120.200 -0.008 0.000 2.105 134 E HA 0.283 4.630 4.350 -0.005 0.000 0.285 134 E C -0.215 176.349 176.600 -0.061 0.000 1.055 134 E CA -0.197 56.193 56.400 -0.017 0.000 0.843 134 E CB 0.822 30.556 29.700 0.056 0.000 1.067 134 E HN 0.565 nan 8.360 nan 0.000 0.398 135 I N 2.689 123.175 120.570 -0.140 0.000 2.437 135 I HA 0.240 4.407 4.170 -0.005 0.000 0.298 135 I C 0.293 176.394 176.117 -0.026 0.000 0.984 135 I CA -0.430 60.782 61.300 -0.147 0.000 1.214 135 I CB 1.327 39.020 38.000 -0.512 0.000 1.365 135 I HN 0.384 nan 8.210 nan 0.000 0.469 136 E N 3.190 123.429 120.200 0.066 0.000 2.343 136 E HA 0.537 4.884 4.350 -0.005 0.000 0.270 136 E C -1.476 175.214 176.600 0.151 0.000 0.895 136 E CA -0.934 55.518 56.400 0.087 0.000 0.767 136 E CB 2.914 32.636 29.700 0.037 0.000 1.248 136 E HN 0.529 nan 8.360 nan 0.000 0.440 137 H N 0.932 119.995 119.070 -0.012 0.000 2.996 137 H HA 0.243 4.796 4.556 -0.005 0.000 0.368 137 H C -2.093 173.181 175.328 -0.090 0.000 1.185 137 H CA -1.738 54.241 56.048 -0.115 0.000 1.160 137 H CB 1.794 31.458 29.762 -0.164 0.000 1.820 137 H HN 0.265 nan 8.280 nan 0.000 0.547 138 P HA -0.053 nan 4.420 nan 0.000 0.220 138 P C -0.355 176.947 177.300 0.002 0.000 1.148 138 P CA 0.894 63.902 63.100 -0.152 0.000 0.803 138 P CB 0.347 31.907 31.700 -0.234 0.000 0.782 139 S N -2.201 113.615 115.700 0.193 0.000 2.293 139 S HA 0.333 4.800 4.470 -0.005 0.000 0.154 139 S C -2.090 172.622 174.600 0.186 0.000 1.602 139 S CA -1.217 57.083 58.200 0.167 0.000 1.260 139 S CB 1.222 64.475 63.200 0.089 0.000 1.270 139 S HN -0.086 nan 8.310 nan 0.000 0.416 140 P HA -0.219 nan 4.420 nan 0.000 0.217 140 P C 1.553 178.858 177.300 0.009 0.000 1.148 140 P CA 1.538 64.665 63.100 0.045 0.000 0.828 140 P CB 0.073 31.823 31.700 0.083 0.000 0.783 141 E N 0.517 120.732 120.200 0.024 0.000 2.265 141 E HA -0.108 4.239 4.350 -0.005 0.000 0.196 141 E C 1.483 178.075 176.600 -0.014 0.000 0.996 141 E CA 1.155 57.564 56.400 0.015 0.000 0.832 141 E CB -1.403 28.308 29.700 0.017 0.000 0.756 141 E HN 0.235 nan 8.360 nan 0.000 0.491 142 S N 0.793 116.476 115.700 -0.029 0.000 2.481 142 S HA 0.037 4.504 4.470 -0.005 0.000 0.231 142 S C 0.987 175.528 174.600 -0.099 0.000 0.996 142 S CA 0.267 58.437 58.200 -0.050 0.000 0.942 142 S CB -0.016 63.169 63.200 -0.026 0.000 0.768 142 S HN 0.196 nan 8.310 nan 0.000 0.520 143 I N 3.145 123.645 120.570 -0.117 0.000 2.297 143 I HA 0.241 4.408 4.170 -0.005 0.000 0.291 143 I C 0.280 176.317 176.117 -0.133 0.000 1.033 143 I CA -0.721 60.510 61.300 -0.116 0.000 1.253 143 I CB 0.077 38.047 38.000 -0.050 0.000 1.396 143 I HN 0.162 nan 8.210 nan 0.000 0.476 144 E N 8.387 128.426 120.200 -0.268 0.000 2.376 144 E HA 0.364 4.712 4.350 -0.005 0.000 0.266 144 E C -0.129 176.175 176.600 -0.493 0.000 1.009 144 E CA 0.055 56.178 56.400 -0.462 0.000 0.902 144 E CB 0.858 30.004 29.700 -0.924 0.000 0.972 144 E HN 0.583 nan 8.360 nan 0.000 0.439 145 M N 0.407 119.890 119.600 -0.196 0.000 2.534 145 M HA 0.321 4.798 4.480 -0.005 0.000 0.280 145 M C -1.389 174.969 176.300 0.098 0.000 1.217 145 M CA -0.824 54.464 55.300 -0.020 0.000 0.893 145 M CB 2.188 34.658 32.600 -0.216 0.000 1.730 145 M HN 0.240 nan 8.290 nan 0.000 0.483 146 D N -0.659 119.744 120.400 0.004 0.000 2.525 146 D HA 0.239 4.876 4.640 -0.005 0.000 0.231 146 D C -0.694 175.540 176.300 -0.110 0.000 1.216 146 D CA 0.105 54.124 54.000 0.032 0.000 0.813 146 D CB 0.774 41.604 40.800 0.049 0.000 1.108 146 D HN 0.629 nan 8.370 nan 0.000 0.524 147 T N 0.292 114.562 114.554 -0.474 0.000 2.921 147 T HA 0.608 4.955 4.350 -0.005 0.000 0.297 147 T C -1.247 173.035 174.700 -0.696 0.000 1.013 147 T CA -0.428 61.464 62.100 -0.347 0.000 0.990 147 T CB 1.261 69.996 68.868 -0.223 0.000 1.023 147 T HN -0.067 nan 8.240 nan 0.000 0.447 148 F N 1.003 120.938 119.950 -0.026 0.000 2.626 148 F HA 0.578 5.102 4.527 -0.005 0.000 0.311 148 F C -0.406 175.317 175.800 -0.127 0.000 1.088 148 F CA -1.314 56.647 58.000 -0.067 0.000 0.949 148 F CB 1.358 40.325 39.000 -0.055 0.000 1.322 148 F HN 0.252 nan 8.300 nan 0.000 0.461 149 L N 2.734 123.910 121.223 -0.078 0.000 2.371 149 L HA 0.399 4.736 4.340 -0.005 0.000 0.272 149 L C -0.118 176.615 176.870 -0.229 0.000 1.124 149 L CA -0.610 53.986 54.840 -0.407 0.000 0.816 149 L CB 0.689 42.166 42.059 -0.970 0.000 1.129 149 L HN 0.453 nan 8.230 nan 0.000 0.448 150 K N 4.120 124.438 120.400 -0.137 0.000 2.682 150 K HA 0.379 4.696 4.320 -0.005 0.000 0.189 150 K C -1.255 175.478 176.600 0.221 0.000 1.062 150 K CA -0.247 56.063 56.287 0.039 0.000 0.997 150 K CB 0.340 32.893 32.500 0.088 0.000 1.405 150 K HN 0.171 nan 8.250 nan 0.000 0.588 151 F N 2.052 121.973 119.950 -0.049 0.000 2.443 151 F HA 0.367 4.892 4.527 -0.003 0.000 0.335 151 F C -1.560 174.227 175.800 -0.021 0.000 1.104 151 F CA -3.491 54.466 58.000 -0.072 0.000 1.013 151 F CB 0.838 39.702 39.000 -0.228 0.000 1.136 151 F HN 0.068 nan 8.300 nan 0.000 0.470 152 P HA 0.134 nan 4.420 nan 0.000 0.225 152 P C 0.685 178.154 177.300 0.282 0.000 1.813 152 P CA -0.131 63.095 63.100 0.209 0.000 1.013 152 P CB 0.373 32.185 31.700 0.187 0.000 1.961 153 L N 1.757 123.091 121.223 0.184 0.000 2.349 153 L HA -0.182 4.155 4.340 -0.005 0.000 0.220 153 L C 2.465 179.512 176.870 0.295 0.000 1.130 153 L CA 1.629 56.565 54.840 0.161 0.000 0.791 153 L CB -0.973 41.018 42.059 -0.113 0.000 0.918 153 L HN 0.316 nan 8.230 nan 0.000 0.444 154 E N -2.001 118.332 120.200 0.223 0.000 2.268 154 E HA -0.121 4.226 4.350 -0.005 0.000 0.195 154 E C 1.547 178.252 176.600 0.174 0.000 0.995 154 E CA 1.110 57.621 56.400 0.187 0.000 0.836 154 E CB -0.364 29.409 29.700 0.122 0.000 0.763 154 E HN 0.384 nan 8.360 nan 0.000 0.491 155 S N -0.148 115.666 115.700 0.189 0.000 2.556 155 S HA 0.137 4.604 4.470 -0.005 0.000 0.216 155 S C -0.572 173.989 174.600 -0.065 0.000 0.970 155 S CA -0.274 57.948 58.200 0.037 0.000 0.912 155 S CB -0.076 63.108 63.200 -0.027 0.000 0.790 155 S HN 0.253 nan 8.310 nan 0.000 0.504 156 W N 0.647 122.034 121.300 0.146 0.000 2.882 156 W HA 0.498 5.159 4.660 0.002 0.000 0.345 156 W C -0.509 176.230 176.519 0.368 0.000 1.125 156 W CA -0.651 56.842 57.345 0.247 0.000 1.167 156 W CB 1.076 30.685 29.460 0.250 0.000 1.431 156 W HN -0.308 nan 8.180 nan 0.000 0.543 157 T N 1.965 116.855 114.554 0.562 0.000 2.792 157 T HA 0.254 4.602 4.350 -0.005 0.000 0.280 157 T C -0.608 174.119 174.700 0.045 0.000 0.990 157 T CA -0.949 61.308 62.100 0.262 0.000 0.960 157 T CB 1.266 70.201 68.868 0.112 0.000 0.939 157 T HN 0.213 nan 8.240 nan 0.000 0.439 158 K N 3.452 123.551 120.400 -0.502 0.000 2.349 158 K HA 0.149 4.466 4.320 -0.005 0.000 0.288 158 K C 0.015 176.353 176.600 -0.437 0.000 1.058 158 K CA -0.503 55.150 56.287 -1.058 0.000 0.953 158 K CB 0.463 32.096 32.500 -1.446 0.000 0.997 158 K HN 0.441 nan 8.250 nan 0.000 0.477 159 Q N 3.371 123.001 119.800 -0.283 0.000 2.256 159 Q HA 0.334 4.671 4.340 -0.005 0.000 0.232 159 Q C -2.095 173.840 176.000 -0.109 0.000 0.965 159 Q CA -2.008 53.726 55.803 -0.114 0.000 0.908 159 Q CB 0.407 29.142 28.738 -0.004 0.000 1.209 159 Q HN 0.584 nan 8.270 nan 0.000 0.489 160 P HA 0.088 nan 4.420 nan 0.000 0.272 160 P C 0.340 177.634 177.300 -0.010 0.000 1.230 160 P CA -0.187 62.893 63.100 -0.034 0.000 0.788 160 P CB 0.777 32.470 31.700 -0.012 0.000 0.949 161 K N 0.976 121.374 120.400 -0.002 0.000 2.152 161 K HA -0.152 4.165 4.320 -0.005 0.000 0.206 161 K C 1.868 178.495 176.600 0.046 0.000 1.048 161 K CA 1.861 58.164 56.287 0.026 0.000 0.933 161 K CB -0.335 32.181 32.500 0.025 0.000 0.721 161 K HN 0.545 nan 8.250 nan 0.000 0.447 162 S N 0.743 116.466 115.700 0.037 0.000 2.383 162 S HA -0.162 4.305 4.470 -0.005 0.000 0.229 162 S C 1.620 176.259 174.600 0.066 0.000 1.030 162 S CA 1.108 59.336 58.200 0.047 0.000 1.002 162 S CB -0.253 62.969 63.200 0.036 0.000 0.829 162 S HN 0.313 nan 8.310 nan 0.000 0.467 163 E N 0.973 121.214 120.200 0.067 0.000 2.152 163 E HA 0.057 4.404 4.350 -0.005 0.000 0.192 163 E C 2.027 178.703 176.600 0.126 0.000 0.983 163 E CA 0.600 57.059 56.400 0.098 0.000 0.818 163 E CB -0.482 29.274 29.700 0.094 0.000 0.758 163 E HN 0.524 nan 8.360 nan 0.000 0.467 164 L N 1.288 122.573 121.223 0.102 0.000 2.056 164 L HA -0.170 4.167 4.340 -0.005 0.000 0.207 164 L C 2.417 179.389 176.870 0.170 0.000 1.078 164 L CA 1.722 56.640 54.840 0.130 0.000 0.749 164 L CB -0.452 41.675 42.059 0.114 0.000 0.901 164 L HN -0.027 nan 8.230 nan 0.000 0.433 165 Q N -0.064 119.814 119.800 0.130 0.000 2.124 165 Q HA -0.215 4.122 4.340 -0.005 0.000 0.202 165 Q C 2.096 178.164 176.000 0.113 0.000 0.977 165 Q CA 1.863 57.736 55.803 0.117 0.000 0.850 165 Q CB -0.094 28.694 28.738 0.084 0.000 0.901 165 Q HN 0.523 nan 8.270 nan 0.000 0.429 166 K N -0.862 119.608 120.400 0.117 0.000 2.057 166 K HA -0.151 4.166 4.320 -0.005 0.000 0.207 166 K C 1.958 178.627 176.600 0.114 0.000 1.049 166 K CA 1.341 57.688 56.287 0.100 0.000 0.931 166 K CB -0.390 32.169 32.500 0.099 0.000 0.714 166 K HN 0.210 nan 8.250 nan 0.000 0.440 167 F N 1.823 121.780 119.950 0.013 0.000 2.134 167 F HA -0.186 4.338 4.527 -0.005 0.000 0.299 167 F C 1.961 177.762 175.800 0.001 0.000 1.097 167 F CA 1.292 59.283 58.000 -0.014 0.000 1.264 167 F CB -0.017 38.942 39.000 -0.068 0.000 1.001 167 F HN -0.158 nan 8.300 nan 0.000 0.479 168 V N -1.622 118.429 119.914 0.230 0.000 3.649 168 V HA 0.445 4.563 4.120 -0.005 0.000 0.275 168 V C 1.431 177.542 176.094 0.028 0.000 1.281 168 V CA 0.521 62.894 62.300 0.121 0.000 1.143 168 V CB -0.714 31.201 31.823 0.152 0.000 0.892 168 V HN 0.675 nan 8.190 nan 0.000 0.441 169 G N 2.462 111.275 108.800 0.022 0.000 2.574 169 G HA2 -0.442 3.515 3.960 -0.005 0.000 0.301 169 G HA3 -0.442 3.515 3.960 -0.005 0.000 0.301 169 G C 0.700 175.612 174.900 0.019 0.000 1.166 169 G CA 0.742 45.844 45.100 0.003 0.000 0.971 169 G HN 0.808 nan 8.290 nan 0.000 0.542 170 D N 1.130 121.534 120.400 0.007 0.000 2.355 170 D HA 0.085 4.722 4.640 -0.005 0.000 0.218 170 D C 1.106 177.419 176.300 0.022 0.000 1.004 170 D CA 1.271 55.279 54.000 0.013 0.000 0.880 170 D CB -0.789 40.013 40.800 0.003 0.000 0.911 170 D HN 0.493 nan 8.370 nan 0.000 0.528 171 T N 1.288 115.856 114.554 0.023 0.000 2.908 171 T HA 0.138 4.485 4.350 -0.005 0.000 0.301 171 T C 0.388 175.129 174.700 0.068 0.000 1.019 171 T CA -0.334 61.788 62.100 0.035 0.000 1.152 171 T CB 1.692 70.571 68.868 0.018 0.000 0.966 171 T HN -0.096 nan 8.240 nan 0.000 0.540 172 V N 5.562 125.520 119.914 0.073 0.000 2.488 172 V HA 0.207 4.324 4.120 -0.005 0.000 0.277 172 V C 0.356 176.524 176.094 0.124 0.000 1.046 172 V CA -0.289 62.061 62.300 0.084 0.000 0.986 172 V CB 0.370 32.235 31.823 0.069 0.000 0.989 172 V HN 0.665 nan 8.190 nan 0.000 0.475 173 L N 5.654 126.952 121.223 0.125 0.000 2.301 173 L HA 0.492 4.829 4.340 -0.005 0.000 0.278 173 L C 0.352 177.298 176.870 0.126 0.000 1.022 173 L CA -0.162 54.783 54.840 0.175 0.000 0.854 173 L CB 0.917 43.081 42.059 0.176 0.000 1.226 173 L HN 0.614 nan 8.230 nan 0.000 0.429 174 E N 1.835 122.107 120.200 0.121 0.000 2.313 174 E HA 0.184 4.531 4.350 -0.005 0.000 0.272 174 E C -0.925 175.644 176.600 -0.053 0.000 1.038 174 E CA -0.664 55.748 56.400 0.020 0.000 0.863 174 E CB 1.545 31.239 29.700 -0.010 0.000 1.060 174 E HN 0.402 nan 8.360 nan 0.000 0.402 175 D N 1.765 122.121 120.400 -0.073 0.000 2.283 175 D HA 0.054 4.691 4.640 -0.005 0.000 0.248 175 D C -0.588 175.608 176.300 -0.174 0.000 1.072 175 D CA -0.101 53.831 54.000 -0.113 0.000 0.929 175 D CB 0.686 41.444 40.800 -0.070 0.000 1.182 175 D HN 0.332 nan 8.370 nan 0.000 0.433 176 D N 0.907 121.182 120.400 -0.208 0.000 2.802 176 D HA -0.206 4.431 4.640 -0.005 0.000 0.229 176 D C 0.011 176.142 176.300 -0.282 0.000 1.203 176 D CA 0.589 54.458 54.000 -0.218 0.000 0.712 176 D CB -1.079 39.641 40.800 -0.133 0.000 0.973 176 D HN 0.376 nan 8.370 nan 0.000 0.407 177 I N 0.432 120.708 120.570 -0.491 0.000 2.556 177 I HA -0.021 4.146 4.170 -0.005 0.000 0.284 177 I C 1.238 177.049 176.117 -0.510 0.000 1.114 177 I CA 0.463 61.410 61.300 -0.588 0.000 1.418 177 I CB 0.502 37.883 38.000 -1.031 0.000 1.394 177 I HN -0.217 nan 8.210 nan 0.000 0.552 178 K N 6.485 126.734 120.400 -0.253 0.000 2.182 178 K HA 0.530 4.847 4.320 -0.005 0.000 0.262 178 K C -0.792 175.807 176.600 -0.003 0.000 0.957 178 K CA -0.664 55.564 56.287 -0.098 0.000 0.842 178 K CB 1.497 33.959 32.500 -0.064 0.000 1.099 178 K HN 0.511 nan 8.250 nan 0.000 0.438 179 E N 1.632 121.911 120.200 0.132 0.000 2.343 179 E HA 0.234 4.581 4.350 -0.005 0.000 0.260 179 E C -0.032 176.710 176.600 0.236 0.000 0.908 179 E CA -0.500 56.018 56.400 0.197 0.000 0.814 179 E CB 1.631 31.493 29.700 0.269 0.000 1.302 179 E HN 0.857 nan 8.360 nan 0.000 0.408 180 G N 3.800 112.683 108.800 0.138 0.000 2.583 180 G HA2 -0.350 3.607 3.960 -0.005 0.000 0.292 180 G HA3 -0.350 3.607 3.960 -0.005 0.000 0.292 180 G C 0.386 175.288 174.900 0.003 0.000 1.203 180 G CA 0.411 45.572 45.100 0.101 0.000 0.987 180 G HN 0.588 nan 8.290 nan 0.000 0.554 181 D N 0.779 121.108 120.400 -0.119 0.000 2.339 181 D HA 0.299 4.936 4.640 -0.005 0.000 0.217 181 D C 0.705 176.762 176.300 -0.406 0.000 1.050 181 D CA 0.193 53.975 54.000 -0.362 0.000 0.856 181 D CB -0.062 40.385 40.800 -0.589 0.000 0.922 181 D HN 0.187 nan 8.370 nan 0.000 0.518 182 F N 0.384 120.363 119.950 0.047 0.000 2.375 182 F HA 0.348 4.872 4.527 -0.005 0.000 0.333 182 F C 1.058 176.880 175.800 0.037 0.000 1.104 182 F CA -0.193 57.850 58.000 0.072 0.000 1.149 182 F CB 1.287 40.338 39.000 0.085 0.000 1.190 182 F HN -0.439 nan 8.300 nan 0.000 0.533 183 T N 2.592 117.267 114.554 0.202 0.000 2.881 183 T HA 0.579 4.927 4.350 -0.005 0.000 0.290 183 T C -1.453 173.294 174.700 0.079 0.000 1.000 183 T CA -0.661 61.460 62.100 0.035 0.000 0.978 183 T CB 1.082 69.925 68.868 -0.042 0.000 0.997 183 T HN 0.485 nan 8.240 nan 0.000 0.443 184 Y N 0.512 120.715 120.300 -0.162 0.000 2.638 184 Y HA 0.795 5.342 4.550 -0.005 0.000 0.335 184 Y C -1.205 174.479 175.900 -0.360 0.000 1.155 184 Y CA -1.399 56.548 58.100 -0.255 0.000 1.046 184 Y CB 1.243 39.510 38.460 -0.322 0.000 1.303 184 Y HN 0.505 nan 8.280 nan 0.000 0.460 185 N N -0.172 118.408 118.700 -0.200 0.000 2.242 185 N HA 0.466 5.203 4.740 -0.005 0.000 0.292 185 N C -2.145 173.170 175.510 -0.324 0.000 1.125 185 N CA -0.853 52.001 53.050 -0.327 0.000 0.783 185 N CB 1.677 40.073 38.487 -0.151 0.000 1.558 185 N HN 0.519 nan 8.380 nan 0.000 0.472 186 Y N 0.189 120.444 120.300 -0.074 0.000 2.308 186 Y HA 0.517 5.064 4.550 -0.005 0.000 0.329 186 Y C 0.861 176.762 175.900 0.001 0.000 1.111 186 Y CA -0.662 57.374 58.100 -0.107 0.000 1.179 186 Y CB 1.200 39.464 38.460 -0.327 0.000 1.201 186 Y HN 0.438 nan 8.280 nan 0.000 0.483 187 T N 0.922 115.614 114.554 0.231 0.000 2.896 187 T HA 0.713 5.060 4.350 -0.005 0.000 0.297 187 T C -1.650 173.173 174.700 0.206 0.000 1.108 187 T CA -0.882 61.317 62.100 0.166 0.000 1.004 187 T CB 1.821 70.818 68.868 0.216 0.000 1.159 187 T HN 0.468 nan 8.240 nan 0.000 0.499 188 L N 1.423 122.690 121.223 0.074 0.000 2.386 188 L HA 0.877 5.214 4.340 -0.005 0.000 0.271 188 L C -2.104 174.807 176.870 0.067 0.000 0.993 188 L CA -0.520 54.387 54.840 0.111 0.000 0.819 188 L CB 1.536 43.606 42.059 0.019 0.000 1.294 188 L HN 0.863 nan 8.230 nan 0.000 0.414 189 W N 2.829 124.193 121.300 0.108 0.000 2.819 189 W HA 0.778 5.434 4.660 -0.007 0.000 0.337 189 W C -0.324 176.422 176.519 0.377 0.000 1.077 189 W CA -0.378 57.089 57.345 0.202 0.000 1.226 189 W CB 2.251 31.780 29.460 0.114 0.000 1.419 189 W HN 0.679 nan 8.180 nan 0.000 0.502 190 T N -1.192 113.730 114.554 0.613 0.000 2.916 190 T HA 0.652 5.000 4.350 -0.005 0.000 0.292 190 T C -0.224 174.630 174.700 0.257 0.000 1.064 190 T CA -1.274 61.082 62.100 0.427 0.000 1.011 190 T CB 1.519 70.484 68.868 0.162 0.000 1.152 190 T HN 0.368 nan 8.240 nan 0.000 0.510 191 R N 1.040 121.393 120.500 -0.245 0.000 2.543 191 R HA 0.334 4.671 4.340 -0.005 0.000 0.277 191 R C 0.544 176.686 176.300 -0.263 0.000 1.074 191 R CA -0.396 55.333 56.100 -0.619 0.000 1.076 191 R CB 0.621 30.490 30.300 -0.718 0.000 0.993 191 R HN 0.552 nan 8.270 nan 0.000 0.459 192 K N 0.000 120.252 120.400 -0.247 0.000 2.780 192 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 192 K CA 0.000 56.224 56.287 -0.106 0.000 0.838 192 K CB 0.000 32.473 32.500 -0.044 0.000 1.064 192 K HN 0.000 nan 8.250 nan 0.000 0.543