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 1teq_1_X DATA FIRST_RESID 3 DATA SEQUENCE HHWGYGKHNG PEHWHKDFPI AKGERQSPVD IDTHTAKYDP SLKPLSVSYD DATA SEQUENCE QATSLRILNN GHAFNVEFDD SQDKAVLKGG PLDGTYRLIQ FHFHWGSLDG DATA SEQUENCE QGSEHTVDKK KYAAELHLVH WNTXKYGDFG KAVQQPDGLA VLGIFLKVGS DATA SEQUENCE AKPGLQKVVD VLDSIKTKGK SADFTNFDPR GLLPESLDYW TYPGSLTTPP DATA SEQUENCE LLECVTWIVL KEPISVSSEQ VLKFRKLNFN GEGEPEELMV DNWRPAQPLK DATA SEQUENCE NRQIKASFK 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.218 175.328 -0.183 0.000 0.993 3 H CA 0.000 55.924 56.048 -0.206 0.000 1.023 3 H CB 0.000 29.680 29.762 -0.138 0.000 1.292 4 H N 0.668 119.690 119.070 -0.080 0.000 2.546 4 H HA 0.031 4.566 4.556 -0.035 0.000 0.365 4 H C 0.924 176.227 175.328 -0.042 0.000 1.220 4 H CA 0.111 56.141 56.048 -0.031 0.000 1.386 4 H CB 0.874 30.561 29.762 -0.124 0.000 1.510 4 H HN 0.470 nan 8.280 nan 0.000 0.591 5 W N 0.863 122.230 121.300 0.112 0.000 2.148 5 W HA 0.424 5.079 4.660 -0.009 0.000 0.347 5 W C -0.316 176.205 176.519 0.003 0.000 1.288 5 W CA -0.203 57.148 57.345 0.009 0.000 1.252 5 W CB -0.084 29.221 29.460 -0.258 0.000 1.156 5 W HN 0.657 nan 8.180 nan 0.000 0.580 6 G N 1.429 110.352 108.800 0.205 0.000 2.726 6 G HA2 0.357 4.288 3.960 -0.048 0.000 0.198 6 G HA3 0.357 4.288 3.960 -0.048 0.000 0.198 6 G C -1.614 173.270 174.900 -0.027 0.000 1.195 6 G CA -0.659 44.397 45.100 -0.074 0.000 0.951 6 G HN 0.468 nan 8.290 nan 0.000 0.532 7 Y N 0.869 121.163 120.300 -0.011 0.000 2.675 7 Y HA 0.451 4.964 4.550 -0.061 0.000 0.248 7 Y C 1.573 177.420 175.900 -0.088 0.000 1.161 7 Y CA -0.180 57.917 58.100 -0.005 0.000 1.203 7 Y CB 1.055 39.507 38.460 -0.013 0.000 1.262 7 Y HN 0.643 nan 8.280 nan 0.000 0.544 8 G N 0.187 108.989 108.800 0.003 0.000 2.588 8 G HA2 0.087 4.018 3.960 -0.048 0.000 0.281 8 G HA3 0.087 4.018 3.960 -0.048 0.000 0.281 8 G C 0.887 175.786 174.900 -0.002 0.000 1.236 8 G CA -0.399 44.700 45.100 -0.002 0.000 0.969 8 G HN 0.137 nan 8.290 nan 0.000 0.504 9 K N -1.163 119.212 120.400 -0.040 0.000 2.113 9 K HA -0.129 4.162 4.320 -0.048 0.000 0.208 9 K C 1.716 178.206 176.600 -0.184 0.000 1.047 9 K CA 1.339 57.531 56.287 -0.159 0.000 0.928 9 K CB -0.093 32.214 32.500 -0.321 0.000 0.716 9 K HN 0.541 nan 8.250 nan 0.000 0.446 10 H N -1.188 117.890 119.070 0.012 0.000 2.622 10 H HA 0.063 4.589 4.556 -0.051 0.000 0.269 10 H C 0.574 175.681 175.328 -0.369 0.000 0.977 10 H CA 0.586 56.561 56.048 -0.122 0.000 1.179 10 H CB 0.548 30.311 29.762 0.001 0.000 1.458 10 H HN 0.369 nan 8.280 nan 0.000 0.531 11 N N -0.144 118.510 118.700 -0.077 0.000 2.167 11 N HA 0.064 4.775 4.740 -0.048 0.000 0.234 11 N C 0.761 176.435 175.510 0.274 0.000 1.312 11 N CA -0.007 53.049 53.050 0.011 0.000 0.861 11 N CB -0.001 38.406 38.487 -0.134 0.000 1.217 11 N HN 0.032 nan 8.380 nan 0.000 0.504 12 G N 1.150 110.086 108.800 0.226 0.000 2.535 12 G HA2 0.358 4.289 3.960 -0.048 0.000 0.282 12 G HA3 0.358 4.289 3.960 -0.048 0.000 0.282 12 G C -1.572 173.090 174.900 -0.396 0.000 1.350 12 G CA -1.225 43.901 45.100 0.044 0.000 1.039 12 G HN -0.090 nan 8.290 nan 0.000 0.509 13 P HA -0.111 nan 4.420 nan 0.000 0.217 13 P C 1.652 178.461 177.300 -0.819 0.000 1.148 13 P CA 1.371 63.415 63.100 -1.760 0.000 0.828 13 P CB 0.176 31.137 31.700 -1.232 0.000 0.783 14 E N -1.622 118.312 120.200 -0.443 0.000 2.418 14 E HA -0.181 4.140 4.350 -0.048 0.000 0.197 14 E C 1.331 177.827 176.600 -0.173 0.000 1.026 14 E CA 1.123 57.351 56.400 -0.286 0.000 0.862 14 E CB -1.159 28.365 29.700 -0.292 0.000 0.799 14 E HN 0.479 nan 8.360 nan 0.000 0.518 15 H N -1.027 118.051 119.070 0.013 0.000 2.562 15 H HA 0.041 4.568 4.556 -0.047 0.000 0.267 15 H C 1.121 176.580 175.328 0.217 0.000 0.959 15 H CA 0.381 56.511 56.048 0.137 0.000 1.204 15 H CB 0.021 29.885 29.762 0.170 0.000 1.430 15 H HN 0.221 nan 8.280 nan 0.000 0.545 16 W N 1.997 123.416 121.300 0.198 0.000 2.392 16 W HA -0.122 4.511 4.660 -0.046 0.000 0.279 16 W C 2.485 179.093 176.519 0.147 0.000 1.225 16 W CA 1.033 58.483 57.345 0.175 0.000 1.233 16 W CB -1.008 28.500 29.460 0.079 0.000 1.122 16 W HN 0.487 nan 8.180 nan 0.000 0.561 17 H N 0.262 119.511 119.070 0.298 0.000 2.457 17 H HA -0.074 4.453 4.556 -0.048 0.000 0.297 17 H C 1.457 176.856 175.328 0.119 0.000 1.092 17 H CA 1.555 57.714 56.048 0.184 0.000 1.309 17 H CB -0.616 29.204 29.762 0.097 0.000 1.382 17 H HN 0.143 nan 8.280 nan 0.000 0.535 18 K N 0.286 120.336 120.400 -0.583 0.000 2.097 18 K HA -0.093 4.198 4.320 -0.048 0.000 0.206 18 K C 1.486 177.955 176.600 -0.218 0.000 1.049 18 K CA 1.449 57.509 56.287 -0.379 0.000 0.933 18 K CB 0.223 32.543 32.500 -0.300 0.000 0.717 18 K HN 0.339 nan 8.250 nan 0.000 0.442 19 D N -0.844 119.409 120.400 -0.245 0.000 2.355 19 D HA 0.038 4.649 4.640 -0.048 0.000 0.206 19 D C -0.368 175.392 176.300 -0.900 0.000 1.010 19 D CA 0.658 54.322 54.000 -0.559 0.000 0.875 19 D CB 0.502 40.877 40.800 -0.709 0.000 0.966 19 D HN 0.034 nan 8.370 nan 0.000 0.512 20 F N 0.043 119.984 119.950 -0.014 0.000 2.809 20 F HA 0.298 4.795 4.527 -0.050 0.000 0.369 20 F C -1.933 173.890 175.800 0.039 0.000 1.225 20 F CA -1.965 56.024 58.000 -0.019 0.000 1.201 20 F CB 1.854 40.802 39.000 -0.086 0.000 1.527 20 F HN -0.259 nan 8.300 nan 0.000 0.565 21 P HA -0.164 nan 4.420 nan 0.000 0.219 21 P C 2.027 179.410 177.300 0.138 0.000 1.146 21 P CA 1.178 64.356 63.100 0.130 0.000 0.808 21 P CB 0.434 32.176 31.700 0.070 0.000 0.779 22 I N -0.886 119.764 120.570 0.134 0.000 2.850 22 I HA -0.235 3.906 4.170 -0.048 0.000 0.266 22 I C 1.864 178.052 176.117 0.120 0.000 1.257 22 I CA 0.628 61.992 61.300 0.108 0.000 1.465 22 I CB -0.254 37.797 38.000 0.086 0.000 1.091 22 I HN -0.103 nan 8.210 nan 0.000 0.467 23 A N 0.467 123.390 122.820 0.171 0.000 2.042 23 A HA -0.239 4.052 4.320 -0.048 0.000 0.222 23 A C 1.929 179.582 177.584 0.115 0.000 1.167 23 A CA 1.623 53.768 52.037 0.180 0.000 0.649 23 A CB -0.387 18.780 19.000 0.278 0.000 0.809 23 A HN 0.508 nan 8.150 nan 0.000 0.457 24 K N -0.081 120.375 120.400 0.094 0.000 2.681 24 K HA 0.273 4.564 4.320 -0.048 0.000 0.211 24 K C 0.791 177.416 176.600 0.042 0.000 1.075 24 K CA 0.068 56.380 56.287 0.041 0.000 1.141 24 K CB 0.540 33.047 32.500 0.012 0.000 0.896 24 K HN 0.383 nan 8.250 nan 0.000 0.470 25 G N 0.726 109.561 108.800 0.057 0.000 2.588 25 G HA2 -0.004 3.927 3.960 -0.048 0.000 0.278 25 G HA3 -0.004 3.927 3.960 -0.048 0.000 0.278 25 G C 0.508 175.437 174.900 0.049 0.000 1.307 25 G CA -0.362 44.770 45.100 0.053 0.000 1.016 25 G HN 0.107 nan 8.290 nan 0.000 0.503 26 E N -0.696 119.534 120.200 0.050 0.000 2.442 26 E HA -0.013 4.308 4.350 -0.048 0.000 0.195 26 E C 1.394 178.037 176.600 0.073 0.000 1.030 26 E CA 0.281 56.712 56.400 0.051 0.000 0.869 26 E CB 0.373 30.101 29.700 0.045 0.000 0.857 26 E HN 0.638 nan 8.360 nan 0.000 0.505 27 R N 0.472 121.026 120.500 0.089 0.000 2.711 27 R HA 0.214 4.525 4.340 -0.048 0.000 0.350 27 R C -0.202 176.195 176.300 0.161 0.000 1.146 27 R CA -0.384 55.796 56.100 0.132 0.000 1.190 27 R CB 0.291 30.670 30.300 0.131 0.000 1.312 27 R HN -0.238 nan 8.270 nan 0.000 0.635 28 Q N 0.833 120.713 119.800 0.134 0.000 2.306 28 Q HA 0.366 4.677 4.340 -0.048 0.000 0.241 28 Q C -0.502 175.588 176.000 0.150 0.000 0.948 28 Q CA -0.074 55.807 55.803 0.131 0.000 0.886 28 Q CB 2.054 30.844 28.738 0.087 0.000 1.227 28 Q HN 0.332 nan 8.270 nan 0.000 0.457 29 S N 1.987 117.772 115.700 0.142 0.000 2.599 29 S HA 0.659 5.100 4.470 -0.048 0.000 0.294 29 S C -2.361 172.214 174.600 -0.041 0.000 1.094 29 S CA -1.124 57.106 58.200 0.050 0.000 0.931 29 S CB 2.117 65.366 63.200 0.082 0.000 1.093 29 S HN 0.445 nan 8.310 nan 0.000 0.488 30 P HA 0.504 nan 4.420 nan 0.000 0.293 30 P C -0.940 176.143 177.300 -0.362 0.000 1.304 30 P CA -0.436 62.318 63.100 -0.576 0.000 0.767 30 P CB 0.562 31.768 31.700 -0.823 0.000 1.247 31 V N -4.308 115.342 119.914 -0.439 0.000 3.160 31 V HA 0.563 4.654 4.120 -0.048 0.000 0.310 31 V C -0.773 175.191 176.094 -0.216 0.000 1.181 31 V CA -1.098 61.025 62.300 -0.295 0.000 1.047 31 V CB 1.442 33.016 31.823 -0.415 0.000 1.068 31 V HN 0.409 nan 8.190 nan 0.000 0.441 32 D N 0.807 121.103 120.400 -0.173 0.000 2.308 32 D HA 0.437 5.048 4.640 -0.048 0.000 0.251 32 D C -0.385 175.798 176.300 -0.196 0.000 1.127 32 D CA -0.097 53.818 54.000 -0.141 0.000 0.876 32 D CB 0.844 41.576 40.800 -0.114 0.000 1.176 32 D HN 0.641 nan 8.370 nan 0.000 0.446 33 I N 3.441 123.875 120.570 -0.226 0.000 2.297 33 I HA 0.129 4.270 4.170 -0.048 0.000 0.291 33 I C 0.025 175.941 176.117 -0.334 0.000 1.033 33 I CA -0.555 60.521 61.300 -0.373 0.000 1.253 33 I CB 1.062 38.683 38.000 -0.631 0.000 1.396 33 I HN 0.354 nan 8.210 nan 0.000 0.476 34 D N 5.494 125.743 120.400 -0.251 0.000 2.411 34 D HA 0.048 4.659 4.640 -0.048 0.000 0.225 34 D C 1.369 177.564 176.300 -0.174 0.000 1.156 34 D CA -0.232 53.672 54.000 -0.159 0.000 0.874 34 D CB 1.267 42.018 40.800 -0.082 0.000 1.034 34 D HN 0.657 nan 8.370 nan 0.000 0.502 35 T N 0.882 115.304 114.554 -0.220 0.000 2.962 35 T HA -0.143 4.178 4.350 -0.048 0.000 0.270 35 T C 1.338 175.896 174.700 -0.238 0.000 1.088 35 T CA 1.122 63.102 62.100 -0.199 0.000 1.127 35 T CB -0.336 68.423 68.868 -0.181 0.000 0.883 35 T HN 0.488 nan 8.240 nan 0.000 0.493 36 H N -0.256 118.827 119.070 0.022 0.000 2.544 36 H HA 0.243 4.770 4.556 -0.048 0.000 0.269 36 H C 2.046 177.380 175.328 0.010 0.000 0.970 36 H CA 1.024 57.084 56.048 0.021 0.000 1.219 36 H CB 0.401 30.170 29.762 0.011 0.000 1.421 36 H HN 0.296 nan 8.280 nan 0.000 0.555 37 T N -0.150 114.449 114.554 0.075 0.000 3.037 37 T HA 0.282 4.603 4.350 -0.048 0.000 0.251 37 T C 0.887 175.602 174.700 0.025 0.000 1.079 37 T CA 0.220 62.345 62.100 0.042 0.000 1.067 37 T CB -0.005 68.874 68.868 0.018 0.000 0.948 37 T HN 0.331 nan 8.240 nan 0.000 0.496 38 A N 1.901 124.731 122.820 0.017 0.000 2.477 38 A HA 0.443 4.734 4.320 -0.048 0.000 0.246 38 A C 0.175 177.794 177.584 0.059 0.000 1.078 38 A CA -0.050 52.017 52.037 0.049 0.000 0.770 38 A CB 0.087 19.148 19.000 0.102 0.000 1.011 38 A HN 0.270 nan 8.150 nan 0.000 0.494 39 K N 2.267 122.704 120.400 0.062 0.000 2.234 39 K HA 0.327 4.618 4.320 -0.048 0.000 0.277 39 K C -0.783 175.849 176.600 0.052 0.000 1.038 39 K CA -0.416 55.903 56.287 0.053 0.000 0.888 39 K CB 0.314 32.837 32.500 0.038 0.000 1.091 39 K HN 0.588 nan 8.250 nan 0.000 0.467 40 Y N 3.594 123.838 120.300 -0.094 0.000 2.544 40 Y HA 0.135 4.656 4.550 -0.049 0.000 0.330 40 Y C -0.615 175.237 175.900 -0.080 0.000 1.136 40 Y CA 0.056 58.073 58.100 -0.138 0.000 1.417 40 Y CB 0.561 38.934 38.460 -0.145 0.000 1.229 40 Y HN 0.649 nan 8.280 nan 0.000 0.532 41 D N 9.096 129.140 120.400 -0.594 0.000 2.446 41 D HA 0.273 4.884 4.640 -0.048 0.000 0.251 41 D C -2.240 173.617 176.300 -0.738 0.000 1.137 41 D CA -2.400 51.299 54.000 -0.501 0.000 0.890 41 D CB 1.599 42.275 40.800 -0.206 0.000 1.071 41 D HN 0.374 nan 8.370 nan 0.000 0.528 42 P HA -0.061 nan 4.420 nan 0.000 0.242 42 P C 0.992 178.146 177.300 -0.243 0.000 1.197 42 P CA 0.374 63.114 63.100 -0.601 0.000 0.765 42 P CB 0.180 31.658 31.700 -0.369 0.000 0.936 43 S N -0.978 114.600 115.700 -0.204 0.000 2.527 43 S HA 0.025 4.466 4.470 -0.048 0.000 0.222 43 S C 0.901 175.463 174.600 -0.064 0.000 0.985 43 S CA -0.193 57.947 58.200 -0.101 0.000 0.921 43 S CB -1.040 62.114 63.200 -0.077 0.000 0.772 43 S HN 0.057 nan 8.310 nan 0.000 0.529 44 L N 2.587 123.761 121.223 -0.080 0.000 2.410 44 L HA 0.266 4.577 4.340 -0.048 0.000 0.273 44 L C 0.466 177.355 176.870 0.032 0.000 1.144 44 L CA -0.318 54.524 54.840 0.003 0.000 0.863 44 L CB 0.635 42.702 42.059 0.013 0.000 1.140 44 L HN 0.179 nan 8.230 nan 0.000 0.463 45 K N 4.144 124.581 120.400 0.062 0.000 2.138 45 K HA 0.294 4.585 4.320 -0.048 0.000 0.251 45 K C -2.240 174.435 176.600 0.125 0.000 1.015 45 K CA -1.588 54.736 56.287 0.061 0.000 0.917 45 K CB 0.068 32.587 32.500 0.030 0.000 1.021 45 K HN 0.302 nan 8.250 nan 0.000 0.485 46 P HA 0.064 nan 4.420 nan 0.000 0.271 46 P C -0.402 176.932 177.300 0.058 0.000 1.218 46 P CA -0.147 63.023 63.100 0.116 0.000 0.780 46 P CB 0.418 32.147 31.700 0.049 0.000 0.901 47 L N 1.011 122.256 121.223 0.036 0.000 2.467 47 L HA 0.164 4.475 4.340 -0.048 0.000 0.270 47 L C 1.017 177.815 176.870 -0.120 0.000 1.205 47 L CA 0.472 55.236 54.840 -0.128 0.000 0.828 47 L CB 0.209 42.139 42.059 -0.214 0.000 1.101 47 L HN 0.393 nan 8.230 nan 0.000 0.479 48 S N 2.000 117.603 115.700 -0.161 0.000 2.669 48 S HA 0.497 4.938 4.470 -0.048 0.000 0.315 48 S C -0.755 173.711 174.600 -0.223 0.000 1.106 48 S CA -0.680 57.428 58.200 -0.154 0.000 1.107 48 S CB 0.768 63.899 63.200 -0.114 0.000 0.990 48 S HN 0.274 nan 8.310 nan 0.000 0.471 49 V N 5.235 124.983 119.914 -0.277 0.000 2.328 49 V HA 0.450 4.541 4.120 -0.048 0.000 0.278 49 V C -0.184 175.689 176.094 -0.368 0.000 1.021 49 V CA -0.691 61.333 62.300 -0.461 0.000 0.838 49 V CB 1.209 32.662 31.823 -0.615 0.000 0.999 49 V HN 0.884 nan 8.190 nan 0.000 0.447 50 S N 5.221 120.772 115.700 -0.248 0.000 2.505 50 S HA 0.480 4.921 4.470 -0.048 0.000 0.280 50 S C -0.280 174.395 174.600 0.125 0.000 1.197 50 S CA -0.506 57.652 58.200 -0.070 0.000 1.138 50 S CB 0.231 63.417 63.200 -0.023 0.000 1.010 50 S HN 0.625 nan 8.310 nan 0.000 0.480 51 Y N 1.964 122.246 120.300 -0.031 0.000 2.531 51 Y HA 0.132 4.655 4.550 -0.046 0.000 0.249 51 Y C 1.659 177.553 175.900 -0.010 0.000 1.168 51 Y CA -1.614 56.469 58.100 -0.028 0.000 1.226 51 Y CB -0.256 38.182 38.460 -0.037 0.000 1.177 51 Y HN 0.626 nan 8.280 nan 0.000 0.527 52 D N -0.720 119.761 120.400 0.135 0.000 2.218 52 D HA -0.164 4.447 4.640 -0.048 0.000 0.204 52 D C 0.745 177.084 176.300 0.066 0.000 0.976 52 D CA 0.972 55.018 54.000 0.076 0.000 0.853 52 D CB 0.088 40.913 40.800 0.040 0.000 0.939 52 D HN 0.255 nan 8.370 nan 0.000 0.481 53 Q N 0.440 120.284 119.800 0.074 0.000 2.204 53 Q HA 0.344 4.655 4.340 -0.048 0.000 0.209 53 Q C 0.182 176.232 176.000 0.083 0.000 0.861 53 Q CA -0.243 55.598 55.803 0.064 0.000 0.971 53 Q CB 0.865 29.633 28.738 0.050 0.000 1.095 53 Q HN 0.301 nan 8.270 nan 0.000 0.486 54 A N 1.005 123.883 122.820 0.097 0.000 2.511 54 A HA 0.259 4.550 4.320 -0.048 0.000 0.242 54 A C 0.093 177.805 177.584 0.213 0.000 1.069 54 A CA 0.433 52.553 52.037 0.139 0.000 0.763 54 A CB 0.287 19.320 19.000 0.056 0.000 1.001 54 A HN 0.077 nan 8.150 nan 0.000 0.498 55 T N 2.619 117.339 114.554 0.277 0.000 2.893 55 T HA 0.434 4.755 4.350 -0.048 0.000 0.324 55 T C 0.289 175.062 174.700 0.122 0.000 1.082 55 T CA -0.075 62.131 62.100 0.177 0.000 0.983 55 T CB 0.360 69.295 68.868 0.112 0.000 1.005 55 T HN 0.910 nan 8.240 nan 0.000 0.475 56 S N 3.384 119.031 115.700 -0.089 0.000 2.584 56 S HA 0.512 4.953 4.470 -0.048 0.000 0.273 56 S C 0.846 175.299 174.600 -0.244 0.000 1.311 56 S CA -0.816 57.067 58.200 -0.528 0.000 1.034 56 S CB 0.916 63.822 63.200 -0.491 0.000 0.939 56 S HN 0.585 nan 8.310 nan 0.000 0.513 57 L N 0.659 121.740 121.223 -0.238 0.000 2.600 57 L HA 0.492 4.803 4.340 -0.048 0.000 0.213 57 L C 1.139 177.979 176.870 -0.051 0.000 1.045 57 L CA 0.051 54.828 54.840 -0.105 0.000 0.863 57 L CB 0.218 42.231 42.059 -0.077 0.000 1.189 57 L HN 0.712 nan 8.230 nan 0.000 0.484 58 R N -0.088 120.377 120.500 -0.059 0.000 2.634 58 R HA 0.516 4.827 4.340 -0.048 0.000 0.263 58 R C -2.005 174.242 176.300 -0.087 0.000 1.060 58 R CA -0.502 55.582 56.100 -0.028 0.000 0.898 58 R CB 2.644 32.911 30.300 -0.055 0.000 1.253 58 R HN -0.026 nan 8.270 nan 0.000 0.461 59 I N 5.287 125.784 120.570 -0.123 0.000 2.569 59 I HA 0.586 4.727 4.170 -0.048 0.000 0.296 59 I C -1.561 174.468 176.117 -0.147 0.000 1.028 59 I CA -1.058 60.094 61.300 -0.246 0.000 1.082 59 I CB 1.626 39.288 38.000 -0.564 0.000 1.264 59 I HN 0.681 nan 8.210 nan 0.000 0.429 60 L N 5.095 126.263 121.223 -0.093 0.000 2.465 60 L HA 0.638 4.949 4.340 -0.048 0.000 0.257 60 L C -1.631 175.249 176.870 0.018 0.000 0.988 60 L CA -0.759 54.053 54.840 -0.047 0.000 0.827 60 L CB 1.880 43.914 42.059 -0.043 0.000 1.397 60 L HN 0.517 nan 8.230 nan 0.000 0.410 61 N N 1.801 120.507 118.700 0.010 0.000 2.457 61 N HA 0.245 4.956 4.740 -0.048 0.000 0.250 61 N C -0.449 175.076 175.510 0.025 0.000 0.982 61 N CA -0.401 52.679 53.050 0.050 0.000 0.941 61 N CB 0.974 39.472 38.487 0.018 0.000 1.120 61 N HN 0.890 nan 8.380 nan 0.000 0.505 62 N N 2.946 121.674 118.700 0.047 0.000 2.235 62 N HA 0.172 4.883 4.740 -0.048 0.000 0.209 62 N C 1.025 176.515 175.510 -0.033 0.000 1.122 62 N CA 0.287 53.354 53.050 0.028 0.000 0.845 62 N CB 0.121 38.649 38.487 0.069 0.000 1.004 62 N HN 0.651 nan 8.380 nan 0.000 0.499 63 G N -0.167 108.592 108.800 -0.069 0.000 2.195 63 G HA2 -0.297 3.634 3.960 -0.048 0.000 0.246 63 G HA3 -0.297 3.634 3.960 -0.048 0.000 0.246 63 G C 0.606 175.327 174.900 -0.298 0.000 0.984 63 G CA 0.550 45.517 45.100 -0.222 0.000 0.633 63 G HN 0.579 nan 8.290 nan 0.000 0.525 64 H N -0.617 118.544 119.070 0.152 0.000 3.400 64 H HA 0.633 5.185 4.556 -0.006 0.000 0.251 64 H C 1.191 176.647 175.328 0.212 0.000 1.040 64 H CA 1.084 57.307 56.048 0.292 0.000 1.175 64 H CB 1.052 30.951 29.762 0.228 0.000 1.487 64 H HN 1.059 nan 8.280 nan 0.000 0.505 65 A N 1.033 123.984 122.820 0.219 0.000 2.506 65 A HA 0.502 4.793 4.320 -0.048 0.000 0.305 65 A C -1.803 175.905 177.584 0.207 0.000 1.166 65 A CA -0.803 51.316 52.037 0.137 0.000 0.638 65 A CB 0.428 19.419 19.000 -0.015 0.000 1.336 65 A HN 0.117 nan 8.150 nan 0.000 0.493 66 F N 0.028 120.073 119.950 0.158 0.000 2.469 66 F HA 0.824 5.310 4.527 -0.068 0.000 0.332 66 F C -0.521 175.294 175.800 0.026 0.000 1.103 66 F CA -1.116 56.897 58.000 0.023 0.000 0.979 66 F CB 1.190 40.139 39.000 -0.086 0.000 1.137 66 F HN 0.283 nan 8.300 nan 0.000 0.463 67 N N 2.107 120.833 118.700 0.043 0.000 2.400 67 N HA 0.484 5.195 4.740 -0.048 0.000 0.288 67 N C -1.227 174.183 175.510 -0.168 0.000 1.024 67 N CA -0.657 52.356 53.050 -0.062 0.000 0.894 67 N CB 2.277 40.737 38.487 -0.044 0.000 1.173 67 N HN 0.538 nan 8.380 nan 0.000 0.487 68 V N 2.193 121.859 119.914 -0.413 0.000 2.383 68 V HA 0.276 4.367 4.120 -0.048 0.000 0.275 68 V C 0.253 176.112 176.094 -0.393 0.000 1.036 68 V CA -0.553 61.412 62.300 -0.559 0.000 0.889 68 V CB 0.756 31.941 31.823 -1.062 0.000 0.985 68 V HN 0.541 nan 8.190 nan 0.000 0.459 69 E N 4.031 124.049 120.200 -0.302 0.000 2.191 69 E HA 0.630 4.952 4.350 -0.048 0.000 0.274 69 E C -1.400 175.007 176.600 -0.322 0.000 0.948 69 E CA -0.450 55.858 56.400 -0.155 0.000 0.802 69 E CB 2.079 31.717 29.700 -0.103 0.000 1.137 69 E HN 0.484 nan 8.360 nan 0.000 0.397 70 F N 0.548 120.479 119.950 -0.031 0.000 2.556 70 F HA 0.188 4.686 4.527 -0.047 0.000 0.327 70 F C 0.231 176.045 175.800 0.023 0.000 1.059 70 F CA -1.019 56.982 58.000 0.002 0.000 0.953 70 F CB 1.339 40.332 39.000 -0.012 0.000 1.227 70 F HN 0.314 nan 8.300 nan 0.000 0.478 71 D N 1.285 121.810 120.400 0.208 0.000 2.325 71 D HA 0.112 4.723 4.640 -0.048 0.000 0.251 71 D C -0.196 176.213 176.300 0.181 0.000 1.196 71 D CA -0.238 53.852 54.000 0.150 0.000 0.866 71 D CB 0.549 41.413 40.800 0.107 0.000 1.101 71 D HN 0.528 nan 8.370 nan 0.000 0.476 72 D N 1.132 121.654 120.400 0.203 0.000 2.559 72 D HA -0.033 4.578 4.640 -0.048 0.000 0.234 72 D C 0.703 177.161 176.300 0.264 0.000 1.226 72 D CA -0.228 53.920 54.000 0.247 0.000 0.830 72 D CB -0.334 40.722 40.800 0.426 0.000 1.028 72 D HN 0.195 nan 8.370 nan 0.000 0.492 73 S N -1.058 114.749 115.700 0.178 0.000 2.527 73 S HA 0.060 4.501 4.470 -0.048 0.000 0.222 73 S C 0.708 175.376 174.600 0.114 0.000 0.985 73 S CA 0.024 58.316 58.200 0.153 0.000 0.921 73 S CB -0.025 63.239 63.200 0.106 0.000 0.772 73 S HN 0.313 nan 8.310 nan 0.000 0.529 74 Q N -0.160 119.692 119.800 0.086 0.000 2.626 74 Q HA 0.362 4.673 4.340 -0.048 0.000 0.300 74 Q C -1.862 174.147 176.000 0.014 0.000 0.988 74 Q CA -0.979 54.852 55.803 0.046 0.000 0.761 74 Q CB 0.775 29.537 28.738 0.041 0.000 1.494 74 Q HN -0.039 nan 8.270 nan 0.000 0.439 75 D N 1.245 121.639 120.400 -0.011 0.000 2.671 75 D HA 0.075 4.686 4.640 -0.048 0.000 0.228 75 D C 0.165 176.465 176.300 -0.000 0.000 1.102 75 D CA 0.541 54.521 54.000 -0.032 0.000 1.044 75 D CB 0.261 41.036 40.800 -0.041 0.000 1.113 75 D HN 0.294 nan 8.370 nan 0.000 0.480 76 K N 0.033 120.444 120.400 0.018 0.000 2.214 76 K HA 0.228 4.519 4.320 -0.048 0.000 0.201 76 K C 0.569 177.203 176.600 0.057 0.000 1.049 76 K CA 0.325 56.636 56.287 0.041 0.000 0.978 76 K CB 0.683 33.219 32.500 0.060 0.000 0.842 76 K HN 0.117 nan 8.250 nan 0.000 0.474 77 A N 1.740 124.588 122.820 0.045 0.000 2.363 77 A HA 0.483 4.774 4.320 -0.048 0.000 0.296 77 A C -0.639 177.040 177.584 0.157 0.000 1.237 77 A CA -0.675 51.420 52.037 0.097 0.000 0.773 77 A CB 0.665 19.579 19.000 -0.143 0.000 1.153 77 A HN 0.020 nan 8.150 nan 0.000 0.473 78 V N 0.564 120.599 119.914 0.201 0.000 3.001 78 V HA 0.915 5.006 4.120 -0.048 0.000 0.314 78 V C -1.073 175.052 176.094 0.051 0.000 1.099 78 V CA -1.042 61.330 62.300 0.120 0.000 0.989 78 V CB 1.745 33.574 31.823 0.009 0.000 1.040 78 V HN 0.951 nan 8.190 nan 0.000 0.434 79 L N 2.562 123.753 121.223 -0.054 0.000 2.362 79 L HA 0.829 5.140 4.340 -0.048 0.000 0.275 79 L C -0.348 176.417 176.870 -0.174 0.000 0.998 79 L CA 0.002 54.689 54.840 -0.255 0.000 0.820 79 L CB 1.445 43.125 42.059 -0.630 0.000 1.270 79 L HN 0.967 nan 8.230 nan 0.000 0.415 80 K N 2.789 123.080 120.400 -0.181 0.000 2.469 80 K HA 0.867 5.158 4.320 -0.048 0.000 0.268 80 K C -0.329 176.180 176.600 -0.153 0.000 1.027 80 K CA -0.594 55.623 56.287 -0.117 0.000 0.893 80 K CB 1.864 34.320 32.500 -0.073 0.000 1.460 80 K HN 0.917 nan 8.250 nan 0.000 0.449 81 G N 0.064 108.799 108.800 -0.108 0.000 2.553 81 G HA2 0.074 4.005 3.960 -0.048 0.000 0.242 81 G HA3 0.074 4.005 3.960 -0.048 0.000 0.242 81 G C 0.467 175.293 174.900 -0.124 0.000 1.277 81 G CA 0.027 45.072 45.100 -0.091 0.000 0.910 81 G HN 1.325 nan 8.290 nan 0.000 0.576 82 G N -0.656 108.097 108.800 -0.078 0.000 2.596 82 G HA2 -0.035 3.896 3.960 -0.048 0.000 0.295 82 G HA3 -0.035 3.896 3.960 -0.048 0.000 0.295 82 G C -0.417 174.475 174.900 -0.014 0.000 1.240 82 G CA 1.671 46.734 45.100 -0.062 0.000 0.985 82 G HN 1.587 nan 8.290 nan 0.000 0.555 83 P HA 0.261 nan 4.420 nan 0.000 0.249 83 P C 0.619 177.882 177.300 -0.062 0.000 1.229 83 P CA 0.320 63.410 63.100 -0.016 0.000 0.788 83 P CB -0.021 31.685 31.700 0.011 0.000 1.072 84 L N 0.332 121.482 121.223 -0.121 0.000 2.357 84 L HA 0.371 4.682 4.340 -0.048 0.000 0.273 84 L C 0.294 177.163 176.870 -0.002 0.000 1.080 84 L CA -0.548 54.225 54.840 -0.110 0.000 0.803 84 L CB 0.560 42.450 42.059 -0.282 0.000 1.174 84 L HN -0.245 nan 8.230 nan 0.000 0.443 85 D N 1.828 122.274 120.400 0.077 0.000 2.217 85 D HA 0.568 5.179 4.640 -0.048 0.000 0.243 85 D C 0.416 176.781 176.300 0.109 0.000 1.054 85 D CA 0.376 54.415 54.000 0.066 0.000 0.838 85 D CB 1.931 42.758 40.800 0.045 0.000 1.162 85 D HN 0.768 nan 8.370 nan 0.000 0.472 86 G N 1.743 110.572 108.800 0.048 0.000 2.728 86 G HA2 -0.144 3.787 3.960 -0.048 0.000 0.294 86 G HA3 -0.144 3.787 3.960 -0.048 0.000 0.294 86 G C -0.579 174.363 174.900 0.070 0.000 1.342 86 G CA -0.777 44.328 45.100 0.008 0.000 0.866 86 G HN 0.488 nan 8.290 nan 0.000 0.534 87 T N 0.707 115.230 114.554 -0.051 0.000 2.797 87 T HA 0.626 4.947 4.350 -0.048 0.000 0.279 87 T C -1.180 173.422 174.700 -0.163 0.000 0.991 87 T CA -0.040 62.036 62.100 -0.041 0.000 0.979 87 T CB 1.261 70.064 68.868 -0.107 0.000 0.943 87 T HN 0.513 nan 8.240 nan 0.000 0.444 88 Y N 1.822 122.008 120.300 -0.191 0.000 2.331 88 Y HA 0.461 4.981 4.550 -0.050 0.000 0.334 88 Y C 0.720 176.501 175.900 -0.198 0.000 0.960 88 Y CA -1.045 56.931 58.100 -0.205 0.000 1.130 88 Y CB 1.238 39.605 38.460 -0.154 0.000 1.164 88 Y HN 0.352 nan 8.280 nan 0.000 0.458 89 R N 2.502 122.801 120.500 -0.336 0.000 2.349 89 R HA 0.366 4.677 4.340 -0.048 0.000 0.299 89 R C -0.868 175.363 176.300 -0.114 0.000 1.027 89 R CA -1.126 54.795 56.100 -0.298 0.000 0.958 89 R CB 1.121 31.021 30.300 -0.667 0.000 1.047 89 R HN 0.552 nan 8.270 nan 0.000 0.468 90 L N 4.301 125.511 121.223 -0.021 0.000 2.462 90 L HA 0.075 4.386 4.340 -0.048 0.000 0.272 90 L C 0.568 177.389 176.870 -0.082 0.000 1.166 90 L CA 0.857 55.538 54.840 -0.265 0.000 0.880 90 L CB 0.488 42.229 42.059 -0.529 0.000 1.142 90 L HN 0.783 nan 8.230 nan 0.000 0.473 91 I N 2.561 123.147 120.570 0.027 0.000 3.445 91 I HA 0.172 4.313 4.170 -0.048 0.000 0.288 91 I C -0.313 175.895 176.117 0.153 0.000 1.198 91 I CA 0.033 61.437 61.300 0.173 0.000 1.417 91 I CB 0.295 38.448 38.000 0.255 0.000 1.205 91 I HN 0.890 nan 8.210 nan 0.000 0.448 92 Q N 0.457 120.311 119.800 0.091 0.000 2.578 92 Q HA 0.391 4.702 4.340 -0.048 0.000 0.284 92 Q C -1.204 174.871 176.000 0.126 0.000 0.960 92 Q CA -0.803 55.077 55.803 0.129 0.000 0.809 92 Q CB 1.387 30.148 28.738 0.038 0.000 1.462 92 Q HN 0.161 nan 8.270 nan 0.000 0.392 93 F N -0.954 119.062 119.950 0.110 0.000 2.593 93 F HA 0.928 5.429 4.527 -0.043 0.000 0.320 93 F C -0.751 174.997 175.800 -0.087 0.000 1.060 93 F CA -0.606 57.349 58.000 -0.075 0.000 0.940 93 F CB 1.937 40.859 39.000 -0.130 0.000 1.268 93 F HN 0.877 nan 8.300 nan 0.000 0.475 94 H N -0.629 118.465 119.070 0.040 0.000 2.948 94 H HA 0.606 5.137 4.556 -0.042 0.000 0.315 94 H C -2.292 172.806 175.328 -0.382 0.000 1.360 94 H CA -1.066 54.862 56.048 -0.199 0.000 1.125 94 H CB 1.638 31.306 29.762 -0.155 0.000 1.844 94 H HN 0.659 nan 8.280 nan 0.000 0.529 95 F N -0.155 119.694 119.950 -0.167 0.000 2.631 95 F HA 0.495 4.988 4.527 -0.055 0.000 0.328 95 F C 0.078 175.773 175.800 -0.174 0.000 1.067 95 F CA -0.684 57.266 58.000 -0.084 0.000 0.969 95 F CB 1.761 40.825 39.000 0.106 0.000 1.332 95 F HN 0.431 nan 8.300 nan 0.000 0.490 96 H N 0.004 119.387 119.070 0.521 0.000 2.667 96 H HA 0.351 4.878 4.556 -0.048 0.000 0.353 96 H C -1.489 174.160 175.328 0.535 0.000 1.072 96 H CA -0.974 55.266 56.048 0.320 0.000 1.214 96 H CB 1.876 31.805 29.762 0.278 0.000 1.600 96 H HN 0.810 nan 8.280 nan 0.000 0.527 97 W N 1.602 123.145 121.300 0.406 0.000 3.047 97 W HA 0.709 5.329 4.660 -0.067 0.000 0.341 97 W C -0.767 175.980 176.519 0.380 0.000 1.225 97 W CA -1.372 56.187 57.345 0.356 0.000 1.150 97 W CB 0.594 30.286 29.460 0.386 0.000 1.470 97 W HN 0.697 nan 8.180 nan 0.000 0.578 98 G N -0.209 108.900 108.800 0.516 0.000 2.552 98 G HA2 0.425 4.356 3.960 -0.048 0.000 0.324 98 G HA3 0.425 4.356 3.960 -0.048 0.000 0.324 98 G C 0.259 175.397 174.900 0.397 0.000 1.217 98 G CA -0.434 44.921 45.100 0.425 0.000 0.989 98 G HN 0.899 nan 8.290 nan 0.000 0.490 99 S N -1.309 114.577 115.700 0.311 0.000 2.470 99 S HA 0.221 4.662 4.470 -0.048 0.000 0.225 99 S C 0.653 175.364 174.600 0.185 0.000 1.006 99 S CA 0.299 58.642 58.200 0.237 0.000 0.934 99 S CB -0.331 62.986 63.200 0.195 0.000 0.778 99 S HN 0.307 nan 8.310 nan 0.000 0.517 100 L N 0.397 121.725 121.223 0.175 0.000 2.327 100 L HA 0.524 4.835 4.340 -0.048 0.000 0.258 100 L C 0.043 176.975 176.870 0.103 0.000 1.024 100 L CA -0.817 54.094 54.840 0.118 0.000 0.825 100 L CB 1.123 43.238 42.059 0.093 0.000 1.386 100 L HN -0.249 nan 8.230 nan 0.000 0.417 101 D N 0.749 121.188 120.400 0.064 0.000 2.310 101 D HA -0.050 4.562 4.640 -0.048 0.000 0.212 101 D C 1.688 178.001 176.300 0.021 0.000 0.965 101 D CA 1.200 55.228 54.000 0.046 0.000 0.879 101 D CB 0.097 40.910 40.800 0.023 0.000 0.921 101 D HN 0.802 nan 8.370 nan 0.000 0.510 102 G N 0.021 108.825 108.800 0.008 0.000 2.920 102 G HA2 -0.002 3.929 3.960 -0.048 0.000 0.208 102 G HA3 -0.002 3.929 3.960 -0.048 0.000 0.208 102 G C 0.459 175.317 174.900 -0.071 0.000 1.159 102 G CA -0.049 45.029 45.100 -0.037 0.000 0.784 102 G HN 0.337 nan 8.290 nan 0.000 0.535 103 Q N -3.214 116.554 119.800 -0.052 0.000 2.565 103 Q HA 0.633 4.944 4.340 -0.048 0.000 0.294 103 Q C 0.119 176.016 176.000 -0.172 0.000 1.005 103 Q CA -0.531 55.157 55.803 -0.191 0.000 0.771 103 Q CB 1.597 30.261 28.738 -0.123 0.000 1.486 103 Q HN 0.330 nan 8.270 nan 0.000 0.422 104 G N 0.569 109.049 108.800 -0.534 0.000 3.505 104 G HA2 -0.160 3.771 3.960 -0.048 0.000 0.210 104 G HA3 -0.160 3.771 3.960 -0.048 0.000 0.210 104 G C 0.061 174.851 174.900 -0.184 0.000 1.047 104 G CA 0.082 45.041 45.100 -0.236 0.000 0.884 104 G HN 1.129 nan 8.290 nan 0.000 0.434 105 S N 0.648 116.284 115.700 -0.106 0.000 2.593 105 S HA 0.569 5.010 4.470 -0.048 0.000 0.269 105 S C 0.872 175.483 174.600 0.019 0.000 1.334 105 S CA 0.686 58.978 58.200 0.154 0.000 1.015 105 S CB 2.010 65.456 63.200 0.410 0.000 0.912 105 S HN 0.395 nan 8.310 nan 0.000 0.541 106 E N 0.942 121.273 120.200 0.217 0.000 2.045 106 E HA 0.011 4.332 4.350 -0.048 0.000 0.190 106 E C -0.125 176.480 176.600 0.008 0.000 0.968 106 E CA 0.547 57.030 56.400 0.137 0.000 0.813 106 E CB -0.271 29.512 29.700 0.138 0.000 0.780 106 E HN 0.791 nan 8.360 nan 0.000 0.455 107 H N 0.932 120.114 119.070 0.187 0.000 2.790 107 H HA 0.095 4.621 4.556 -0.049 0.000 0.358 107 H C 0.164 175.655 175.328 0.271 0.000 1.103 107 H CA 0.494 56.665 56.048 0.205 0.000 1.426 107 H CB 0.740 30.653 29.762 0.252 0.000 1.424 107 H HN 0.049 nan 8.280 nan 0.000 0.599 108 T N -0.799 113.866 114.554 0.185 0.000 2.924 108 T HA 0.649 4.970 4.350 -0.048 0.000 0.291 108 T C -0.720 173.961 174.700 -0.033 0.000 1.045 108 T CA -1.023 61.097 62.100 0.033 0.000 1.015 108 T CB 1.316 70.149 68.868 -0.057 0.000 1.103 108 T HN 0.279 nan 8.240 nan 0.000 0.496 109 V N 2.256 122.100 119.914 -0.116 0.000 2.409 109 V HA 0.343 4.434 4.120 -0.048 0.000 0.290 109 V C -0.563 175.450 176.094 -0.134 0.000 1.017 109 V CA -0.741 61.463 62.300 -0.161 0.000 0.841 109 V CB 0.892 32.653 31.823 -0.104 0.000 1.003 109 V HN 1.109 nan 8.190 nan 0.000 0.426 110 D N 4.845 125.162 120.400 -0.140 0.000 2.686 110 D HA -0.190 4.421 4.640 -0.048 0.000 0.235 110 D C 1.079 177.330 176.300 -0.083 0.000 1.160 110 D CA 1.046 54.992 54.000 -0.089 0.000 0.645 110 D CB -0.425 40.342 40.800 -0.054 0.000 1.039 110 D HN 0.880 nan 8.370 nan 0.000 0.423 111 K N -2.877 117.466 120.400 -0.095 0.000 3.529 111 K HA -0.271 4.020 4.320 -0.048 0.000 0.313 111 K C 0.584 177.110 176.600 -0.124 0.000 1.316 111 K CA 1.236 57.468 56.287 -0.092 0.000 0.988 111 K CB -1.258 31.201 32.500 -0.068 0.000 1.252 111 K HN 0.530 nan 8.250 nan 0.000 0.438 112 K N 2.493 122.797 120.400 -0.161 0.000 2.339 112 K HA 0.139 4.430 4.320 -0.048 0.000 0.286 112 K C -0.351 176.069 176.600 -0.300 0.000 1.050 112 K CA 0.008 56.143 56.287 -0.253 0.000 0.956 112 K CB 0.561 32.865 32.500 -0.326 0.000 0.990 112 K HN -0.002 nan 8.250 nan 0.000 0.475 113 K N 3.292 123.511 120.400 -0.301 0.000 2.143 113 K HA 0.190 4.481 4.320 -0.048 0.000 0.272 113 K C -0.806 175.584 176.600 -0.349 0.000 1.001 113 K CA -0.537 55.595 56.287 -0.257 0.000 0.915 113 K CB 0.845 33.186 32.500 -0.265 0.000 1.047 113 K HN 0.391 nan 8.250 nan 0.000 0.458 114 Y N -0.308 119.913 120.300 -0.131 0.000 2.545 114 Y HA 0.235 4.756 4.550 -0.049 0.000 0.324 114 Y C 1.295 177.202 175.900 0.012 0.000 1.220 114 Y CA -0.335 57.739 58.100 -0.042 0.000 1.290 114 Y CB 1.234 39.716 38.460 0.036 0.000 1.355 114 Y HN 0.723 nan 8.280 nan 0.000 0.516 115 A N 0.709 123.669 122.820 0.234 0.000 2.014 115 A HA 0.405 4.696 4.320 -0.048 0.000 0.218 115 A C 0.710 178.447 177.584 0.256 0.000 1.163 115 A CA 1.518 53.658 52.037 0.171 0.000 0.652 115 A CB -0.497 18.579 19.000 0.128 0.000 0.808 115 A HN 0.731 nan 8.150 nan 0.000 0.449 116 A N -1.560 121.460 122.820 0.332 0.000 2.586 116 A HA 0.650 4.941 4.320 -0.048 0.000 0.290 116 A C -1.081 176.764 177.584 0.434 0.000 1.086 116 A CA -0.294 51.999 52.037 0.428 0.000 0.665 116 A CB 0.694 19.994 19.000 0.501 0.000 1.279 116 A HN 0.197 nan 8.150 nan 0.000 0.423 117 E N 0.283 120.742 120.200 0.432 0.000 2.260 117 E HA 0.505 4.826 4.350 -0.048 0.000 0.266 117 E C -1.859 174.794 176.600 0.088 0.000 0.887 117 E CA -0.663 55.892 56.400 0.258 0.000 0.777 117 E CB 1.600 31.448 29.700 0.246 0.000 1.205 117 E HN 0.698 nan 8.360 nan 0.000 0.414 118 L N 4.881 126.092 121.223 -0.019 0.000 2.305 118 L HA 0.370 4.681 4.340 -0.048 0.000 0.281 118 L C -1.369 175.364 176.870 -0.229 0.000 1.085 118 L CA 0.019 54.645 54.840 -0.357 0.000 0.813 118 L CB 0.742 42.586 42.059 -0.358 0.000 1.157 118 L HN 0.630 nan 8.230 nan 0.000 0.436 119 H N 5.527 124.404 119.070 -0.323 0.000 2.646 119 H HA 0.462 4.988 4.556 -0.050 0.000 0.328 119 H C -1.031 174.134 175.328 -0.271 0.000 0.998 119 H CA -0.879 55.029 56.048 -0.233 0.000 1.225 119 H CB 1.303 30.905 29.762 -0.267 0.000 1.457 119 H HN 0.483 nan 8.280 nan 0.000 0.505 120 L N 4.565 125.795 121.223 0.012 0.000 2.262 120 L HA 0.261 4.572 4.340 -0.048 0.000 0.288 120 L C -0.419 176.412 176.870 -0.064 0.000 1.035 120 L CA -0.647 54.183 54.840 -0.018 0.000 0.820 120 L CB 1.145 43.241 42.059 0.062 0.000 1.204 120 L HN 0.369 nan 8.230 nan 0.000 0.424 121 V N 3.382 123.223 119.914 -0.121 0.000 2.383 121 V HA 0.398 4.489 4.120 -0.048 0.000 0.275 121 V C -0.034 176.006 176.094 -0.091 0.000 1.036 121 V CA -0.531 61.767 62.300 -0.002 0.000 0.889 121 V CB 0.590 32.503 31.823 0.151 0.000 0.985 121 V HN 0.634 nan 8.190 nan 0.000 0.459 122 H N 4.130 123.303 119.070 0.172 0.000 2.821 122 H HA 0.492 5.021 4.556 -0.046 0.000 0.373 122 H C -1.228 174.330 175.328 0.384 0.000 1.165 122 H CA -0.675 55.498 56.048 0.208 0.000 1.154 122 H CB 2.651 32.487 29.762 0.124 0.000 1.765 122 H HN 0.794 nan 8.280 nan 0.000 0.549 123 W N 1.368 122.892 121.300 0.373 0.000 2.844 123 W HA 0.301 4.932 4.660 -0.049 0.000 0.340 123 W C -0.860 175.625 176.519 -0.057 0.000 1.093 123 W CA -0.916 56.562 57.345 0.222 0.000 1.212 123 W CB 1.024 30.628 29.460 0.241 0.000 1.422 123 W HN 0.401 nan 8.180 nan 0.000 0.515 124 N N 2.988 121.599 118.700 -0.149 0.000 2.431 124 N HA 0.046 4.757 4.740 -0.048 0.000 0.265 124 N C 0.479 175.859 175.510 -0.217 0.000 1.184 124 N CA 0.485 53.117 53.050 -0.698 0.000 0.943 124 N CB 0.944 39.078 38.487 -0.589 0.000 1.080 124 N HN 0.518 nan 8.380 nan 0.000 0.477 128 Y N 1.644 122.000 120.300 0.094 0.000 2.482 128 Y HA 0.318 4.839 4.550 -0.048 0.000 0.270 128 Y C 1.873 177.827 175.900 0.090 0.000 1.152 128 Y CA 0.971 59.114 58.100 0.072 0.000 1.292 128 Y CB 1.022 39.502 38.460 0.033 0.000 1.070 128 Y HN 0.513 nan 8.280 nan 0.000 0.528 129 G N 0.458 109.445 108.800 0.311 0.000 2.812 129 G HA2 -0.316 3.615 3.960 -0.048 0.000 0.219 129 G HA3 -0.316 3.615 3.960 -0.048 0.000 0.219 129 G C -0.083 174.870 174.900 0.088 0.000 1.275 129 G CA 0.412 45.644 45.100 0.220 0.000 0.769 129 G HN 0.506 nan 8.290 nan 0.000 0.527 130 D N -1.783 118.490 120.400 -0.212 0.000 2.596 130 D HA 0.601 5.212 4.640 -0.048 0.000 0.262 130 D C 0.666 176.417 176.300 -0.915 0.000 1.210 130 D CA -0.326 53.228 54.000 -0.744 0.000 0.873 130 D CB 0.215 40.812 40.800 -0.338 0.000 1.408 130 D HN 0.273 nan 8.370 nan 0.000 0.441 131 F N 0.795 119.965 119.950 -1.300 0.000 2.126 131 F HA 0.043 4.543 4.527 -0.045 0.000 0.299 131 F C 2.169 177.738 175.800 -0.384 0.000 1.096 131 F CA 2.330 59.796 58.000 -0.890 0.000 1.255 131 F CB -0.343 38.222 39.000 -0.726 0.000 0.997 131 F HN 0.511 nan 8.300 nan 0.000 0.479 132 G N 0.325 108.984 108.800 -0.236 0.000 2.442 132 G HA2 -0.232 3.699 3.960 -0.048 0.000 0.219 132 G HA3 -0.232 3.699 3.960 -0.048 0.000 0.219 132 G C 1.690 176.440 174.900 -0.249 0.000 1.141 132 G CA 0.725 45.708 45.100 -0.194 0.000 0.763 132 G HN 0.205 nan 8.290 nan 0.000 0.554 133 K N 0.735 120.995 120.400 -0.234 0.000 2.186 133 K HA 0.235 4.526 4.320 -0.048 0.000 0.202 133 K C 2.799 179.226 176.600 -0.287 0.000 1.052 133 K CA 0.905 57.074 56.287 -0.195 0.000 0.965 133 K CB -0.565 31.882 32.500 -0.090 0.000 0.746 133 K HN 0.247 nan 8.250 nan 0.000 0.457 134 A N 1.644 124.299 122.820 -0.275 0.000 1.933 134 A HA -0.121 4.170 4.320 -0.048 0.000 0.218 134 A C 2.230 179.606 177.584 -0.348 0.000 1.175 134 A CA 1.814 53.711 52.037 -0.233 0.000 0.628 134 A CB -0.783 18.219 19.000 0.004 0.000 0.814 134 A HN 0.146 nan 8.150 nan 0.000 0.444 135 V N -2.626 117.015 119.914 -0.457 0.000 3.241 135 V HA -0.145 3.946 4.120 -0.048 0.000 0.269 135 V C 1.467 177.406 176.094 -0.260 0.000 1.151 135 V CA 1.891 63.963 62.300 -0.380 0.000 1.158 135 V CB -1.024 30.518 31.823 -0.468 0.000 0.764 135 V HN 0.629 nan 8.190 nan 0.000 0.508 136 Q N 0.058 119.693 119.800 -0.274 0.000 2.280 136 Q HA 0.242 4.553 4.340 -0.048 0.000 0.201 136 Q C 0.045 175.901 176.000 -0.240 0.000 0.890 136 Q CA 0.034 55.708 55.803 -0.216 0.000 0.947 136 Q CB 0.360 28.983 28.738 -0.191 0.000 1.081 136 Q HN 0.663 nan 8.270 nan 0.000 0.502 137 Q N 0.030 119.643 119.800 -0.311 0.000 2.348 137 Q HA 0.231 4.542 4.340 -0.048 0.000 0.271 137 Q C -2.011 173.903 176.000 -0.143 0.000 1.067 137 Q CA -2.212 53.407 55.803 -0.306 0.000 0.839 137 Q CB 1.257 29.588 28.738 -0.678 0.000 1.354 137 Q HN -0.112 nan 8.270 nan 0.000 0.447 138 P HA -0.114 nan 4.420 nan 0.000 0.223 138 P C 0.166 177.489 177.300 0.038 0.000 1.151 138 P CA 1.283 64.381 63.100 -0.003 0.000 0.787 138 P CB 0.313 32.023 31.700 0.017 0.000 0.788 139 D N -1.772 118.681 120.400 0.089 0.000 2.670 139 D HA 0.152 4.763 4.640 -0.048 0.000 0.255 139 D C 1.512 177.982 176.300 0.283 0.000 1.286 139 D CA -0.432 53.678 54.000 0.182 0.000 0.830 139 D CB -0.870 40.058 40.800 0.213 0.000 1.065 139 D HN 0.019 nan 8.370 nan 0.000 0.486 140 G N 0.261 109.156 108.800 0.158 0.000 2.408 140 G HA2 0.124 4.055 3.960 -0.048 0.000 0.215 140 G HA3 0.124 4.055 3.960 -0.048 0.000 0.215 140 G C 0.646 175.700 174.900 0.256 0.000 1.156 140 G CA 0.279 45.476 45.100 0.162 0.000 0.793 140 G HN 0.274 nan 8.290 nan 0.000 0.535 141 L N -0.158 121.199 121.223 0.225 0.000 2.341 141 L HA 0.737 5.048 4.340 -0.048 0.000 0.267 141 L C -0.721 176.230 176.870 0.134 0.000 1.009 141 L CA -1.112 53.877 54.840 0.249 0.000 0.819 141 L CB 2.442 44.546 42.059 0.075 0.000 1.323 141 L HN 0.046 nan 8.230 nan 0.000 0.425 142 A N 2.139 125.003 122.820 0.073 0.000 2.353 142 A HA 0.727 5.019 4.320 -0.048 0.000 0.299 142 A C -1.040 176.430 177.584 -0.189 0.000 1.089 142 A CA -0.437 51.424 52.037 -0.292 0.000 0.736 142 A CB 1.501 20.074 19.000 -0.713 0.000 1.195 142 A HN 0.341 nan 8.150 nan 0.000 0.447 143 V N 3.344 122.991 119.914 -0.446 0.000 2.417 143 V HA 0.380 4.471 4.120 -0.048 0.000 0.291 143 V C -0.477 175.465 176.094 -0.254 0.000 1.024 143 V CA -0.580 61.459 62.300 -0.434 0.000 0.861 143 V CB 1.346 32.548 31.823 -1.036 0.000 0.985 143 V HN 0.793 nan 8.190 nan 0.000 0.436 144 L N 4.914 126.122 121.223 -0.024 0.000 2.265 144 L HA 0.777 5.088 4.340 -0.048 0.000 0.288 144 L C 0.586 177.523 176.870 0.112 0.000 1.058 144 L CA 0.373 55.226 54.840 0.022 0.000 0.809 144 L CB 0.877 42.967 42.059 0.052 0.000 1.179 144 L HN 0.738 nan 8.230 nan 0.000 0.429 145 G N 6.221 115.108 108.800 0.144 0.000 2.372 145 G HA2 0.660 4.591 3.960 -0.048 0.000 0.323 145 G HA3 0.660 4.591 3.960 -0.048 0.000 0.323 145 G C -1.015 173.823 174.900 -0.103 0.000 1.152 145 G CA -0.373 44.826 45.100 0.166 0.000 0.906 145 G HN 0.559 nan 8.290 nan 0.000 0.460 146 I N 1.563 122.045 120.570 -0.148 0.000 2.499 146 I HA 0.320 4.461 4.170 -0.048 0.000 0.288 146 I C -0.868 175.133 176.117 -0.193 0.000 1.048 146 I CA -0.662 60.529 61.300 -0.182 0.000 1.062 146 I CB 2.169 40.135 38.000 -0.056 0.000 1.238 146 I HN 0.258 nan 8.210 nan 0.000 0.426 147 F N 5.931 125.849 119.950 -0.053 0.000 2.389 147 F HA 0.419 4.916 4.527 -0.049 0.000 0.337 147 F C -0.084 175.669 175.800 -0.079 0.000 1.112 147 F CA -0.404 57.489 58.000 -0.178 0.000 1.192 147 F CB 0.671 39.204 39.000 -0.778 0.000 1.185 147 F HN 0.133 nan 8.300 nan 0.000 0.552 148 L N 3.176 124.552 121.223 0.254 0.000 2.333 148 L HA 0.451 4.762 4.340 -0.048 0.000 0.280 148 L C -0.344 176.690 176.870 0.274 0.000 1.004 148 L CA -0.709 54.266 54.840 0.224 0.000 0.820 148 L CB 1.703 43.901 42.059 0.232 0.000 1.247 148 L HN 0.599 nan 8.230 nan 0.000 0.416 149 K N 1.766 122.305 120.400 0.232 0.000 2.221 149 K HA 0.816 5.107 4.320 -0.048 0.000 0.243 149 K C -1.119 175.544 176.600 0.106 0.000 0.968 149 K CA -0.944 55.475 56.287 0.221 0.000 0.846 149 K CB 1.897 34.554 32.500 0.261 0.000 1.141 149 K HN 0.150 nan 8.250 nan 0.000 0.434 150 V N 1.630 121.585 119.914 0.068 0.000 2.461 150 V HA 0.498 4.589 4.120 -0.048 0.000 0.275 150 V C 0.485 176.592 176.094 0.021 0.000 1.047 150 V CA 0.660 62.973 62.300 0.021 0.000 0.955 150 V CB 0.349 32.175 31.823 0.005 0.000 0.988 150 V HN 1.088 nan 8.190 nan 0.000 0.471 151 G N 3.654 112.460 108.800 0.011 0.000 3.078 151 G HA2 0.244 4.175 3.960 -0.048 0.000 0.131 151 G HA3 0.244 4.175 3.960 -0.048 0.000 0.131 151 G C -0.301 174.601 174.900 0.003 0.000 1.219 151 G CA -0.057 45.050 45.100 0.011 0.000 1.319 151 G HN 0.568 nan 8.290 nan 0.000 0.653 152 S N 0.753 116.458 115.700 0.008 0.000 2.592 152 S HA 0.598 5.039 4.470 -0.048 0.000 0.271 152 S C 0.640 175.242 174.600 0.002 0.000 1.326 152 S CA 0.187 58.390 58.200 0.005 0.000 1.024 152 S CB 1.352 64.558 63.200 0.009 0.000 0.921 152 S HN 1.295 nan 8.310 nan 0.000 0.527 153 A N 1.486 124.305 122.820 -0.002 0.000 2.498 153 A HA 0.343 4.634 4.320 -0.048 0.000 0.239 153 A C 0.231 177.824 177.584 0.014 0.000 1.068 153 A CA -0.099 51.936 52.037 -0.003 0.000 0.766 153 A CB -0.086 18.912 19.000 -0.003 0.000 1.003 153 A HN 0.617 nan 8.150 nan 0.000 0.497 154 K N 3.211 123.625 120.400 0.023 0.000 2.292 154 K HA 0.444 4.735 4.320 -0.048 0.000 0.270 154 K C -2.209 174.430 176.600 0.065 0.000 1.062 154 K CA -2.068 54.249 56.287 0.049 0.000 0.916 154 K CB 1.092 33.634 32.500 0.070 0.000 1.166 154 K HN 0.300 nan 8.250 nan 0.000 0.458 155 P HA -0.108 nan 4.420 nan 0.000 0.215 155 P C 0.897 178.260 177.300 0.104 0.000 1.153 155 P CA 1.114 64.254 63.100 0.066 0.000 0.853 155 P CB 0.259 31.986 31.700 0.046 0.000 0.788 156 G N -0.694 108.175 108.800 0.115 0.000 2.598 156 G HA2 -0.170 3.761 3.960 -0.048 0.000 0.215 156 G HA3 -0.170 3.761 3.960 -0.048 0.000 0.215 156 G C 1.275 176.371 174.900 0.327 0.000 1.131 156 G CA 0.136 45.331 45.100 0.158 0.000 0.785 156 G HN 0.238 nan 8.290 nan 0.000 0.539 157 L N -0.188 121.204 121.223 0.281 0.000 2.446 157 L HA 0.288 4.599 4.340 -0.048 0.000 0.219 157 L C 2.443 179.470 176.870 0.261 0.000 1.116 157 L CA 0.981 56.018 54.840 0.328 0.000 0.844 157 L CB 0.072 42.261 42.059 0.218 0.000 0.970 157 L HN 0.175 nan 8.230 nan 0.000 0.457 158 Q N 0.288 120.206 119.800 0.198 0.000 2.170 158 Q HA -0.254 4.057 4.340 -0.048 0.000 0.203 158 Q C 2.202 178.300 176.000 0.164 0.000 0.976 158 Q CA 1.841 57.724 55.803 0.133 0.000 0.858 158 Q CB -0.147 28.646 28.738 0.092 0.000 0.907 158 Q HN 0.509 nan 8.270 nan 0.000 0.433 159 K N -1.200 119.358 120.400 0.264 0.000 2.097 159 K HA -0.102 4.189 4.320 -0.048 0.000 0.206 159 K C 1.719 178.511 176.600 0.319 0.000 1.049 159 K CA 1.316 57.790 56.287 0.312 0.000 0.933 159 K CB -0.015 32.751 32.500 0.444 0.000 0.717 159 K HN 0.116 nan 8.250 nan 0.000 0.442 160 V N 0.678 120.744 119.914 0.253 0.000 2.307 160 V HA -0.221 3.870 4.120 -0.048 0.000 0.245 160 V C 2.250 178.287 176.094 -0.096 0.000 1.045 160 V CA 1.745 64.044 62.300 -0.002 0.000 1.024 160 V CB -0.204 31.658 31.823 0.066 0.000 0.651 160 V HN 0.437 nan 8.190 nan 0.000 0.449 161 V N -0.874 119.043 119.914 0.005 0.000 2.515 161 V HA -0.215 3.876 4.120 -0.048 0.000 0.250 161 V C 2.015 178.063 176.094 -0.077 0.000 1.058 161 V CA 2.401 64.671 62.300 -0.050 0.000 1.064 161 V CB -0.813 31.002 31.823 -0.013 0.000 0.675 161 V HN 0.486 nan 8.190 nan 0.000 0.461 162 D N 0.971 121.359 120.400 -0.021 0.000 2.219 162 D HA -0.084 4.527 4.640 -0.048 0.000 0.205 162 D C 2.087 178.360 176.300 -0.044 0.000 0.970 162 D CA 1.886 55.876 54.000 -0.017 0.000 0.851 162 D CB 0.013 40.833 40.800 0.033 0.000 0.943 162 D HN 0.684 nan 8.370 nan 0.000 0.488 163 V N -1.768 118.099 119.914 -0.078 0.000 3.608 163 V HA 0.099 4.190 4.120 -0.048 0.000 0.269 163 V C 2.102 178.066 176.094 -0.216 0.000 1.245 163 V CA 0.269 62.500 62.300 -0.115 0.000 1.138 163 V CB -0.643 31.120 31.823 -0.100 0.000 0.841 163 V HN 0.048 nan 8.190 nan 0.000 0.451 164 L N -0.023 121.029 121.223 -0.284 0.000 2.191 164 L HA -0.092 4.219 4.340 -0.048 0.000 0.212 164 L C 2.488 179.225 176.870 -0.221 0.000 1.103 164 L CA 1.675 56.298 54.840 -0.362 0.000 0.769 164 L CB -0.747 41.055 42.059 -0.428 0.000 0.908 164 L HN 0.322 nan 8.230 nan 0.000 0.438 165 D N -0.126 120.184 120.400 -0.150 0.000 2.182 165 D HA -0.173 4.438 4.640 -0.048 0.000 0.201 165 D C 2.263 178.509 176.300 -0.090 0.000 0.986 165 D CA 1.879 55.819 54.000 -0.100 0.000 0.847 165 D CB 0.108 40.866 40.800 -0.070 0.000 0.942 165 D HN 0.374 nan 8.370 nan 0.000 0.467 166 S N 0.244 115.885 115.700 -0.098 0.000 2.562 166 S HA -0.030 4.411 4.470 -0.048 0.000 0.221 166 S C 1.427 175.973 174.600 -0.090 0.000 0.975 166 S CA -0.193 57.959 58.200 -0.079 0.000 0.918 166 S CB -0.375 62.786 63.200 -0.064 0.000 0.772 166 S HN 0.396 nan 8.310 nan 0.000 0.531 167 I N -2.389 118.107 120.570 -0.123 0.000 3.176 167 I HA 0.521 4.662 4.170 -0.048 0.000 0.339 167 I C 0.995 177.053 176.117 -0.098 0.000 1.505 167 I CA -0.751 60.482 61.300 -0.113 0.000 0.969 167 I CB 0.449 38.362 38.000 -0.145 0.000 1.636 167 I HN -0.063 nan 8.210 nan 0.000 0.523 168 K N 1.542 121.894 120.400 -0.081 0.000 2.097 168 K HA -0.049 4.242 4.320 -0.048 0.000 0.206 168 K C 0.785 177.361 176.600 -0.040 0.000 1.049 168 K CA 1.829 58.077 56.287 -0.064 0.000 0.933 168 K CB 0.113 32.583 32.500 -0.051 0.000 0.717 168 K HN 0.721 nan 8.250 nan 0.000 0.442 169 T N -1.675 112.858 114.554 -0.034 0.000 2.950 169 T HA 0.244 4.565 4.350 -0.048 0.000 0.288 169 T C -0.599 174.087 174.700 -0.022 0.000 1.035 169 T CA -1.105 60.982 62.100 -0.021 0.000 1.028 169 T CB 1.871 70.729 68.868 -0.017 0.000 1.109 169 T HN 0.066 nan 8.240 nan 0.000 0.514 170 K N 0.061 120.449 120.400 -0.021 0.000 2.451 170 K HA 0.357 4.648 4.320 -0.048 0.000 0.280 170 K C 1.360 177.937 176.600 -0.037 0.000 1.020 170 K CA 1.042 57.308 56.287 -0.035 0.000 1.008 170 K CB -0.615 31.850 32.500 -0.058 0.000 0.917 170 K HN 1.128 nan 8.250 nan 0.000 0.478 171 G N 3.024 111.802 108.800 -0.036 0.000 2.217 171 G HA2 -0.225 3.706 3.960 -0.048 0.000 0.246 171 G HA3 -0.225 3.706 3.960 -0.048 0.000 0.246 171 G C -0.279 174.602 174.900 -0.031 0.000 0.990 171 G CA -0.075 45.004 45.100 -0.034 0.000 0.627 171 G HN 0.579 nan 8.290 nan 0.000 0.522 172 K N 1.251 121.631 120.400 -0.033 0.000 2.270 172 K HA 0.543 4.834 4.320 -0.048 0.000 0.276 172 K C 0.395 176.968 176.600 -0.045 0.000 1.023 172 K CA 0.599 56.863 56.287 -0.038 0.000 0.955 172 K CB 1.563 34.037 32.500 -0.043 0.000 0.975 172 K HN 0.638 nan 8.250 nan 0.000 0.471 173 S N 0.148 115.820 115.700 -0.046 0.000 2.627 173 S HA 0.836 5.277 4.470 -0.048 0.000 0.283 173 S C -1.339 173.232 174.600 -0.049 0.000 1.127 173 S CA -0.814 57.355 58.200 -0.052 0.000 0.863 173 S CB 2.212 65.386 63.200 -0.043 0.000 1.121 173 S HN 0.657 nan 8.310 nan 0.000 0.479 174 A N 1.248 124.038 122.820 -0.051 0.000 2.574 174 A HA 0.646 4.937 4.320 -0.048 0.000 0.297 174 A C -1.324 176.269 177.584 0.013 0.000 1.062 174 A CA -0.837 51.185 52.037 -0.024 0.000 0.686 174 A CB 1.014 19.994 19.000 -0.033 0.000 1.285 174 A HN 0.832 nan 8.150 nan 0.000 0.403 175 D N 0.441 120.861 120.400 0.032 0.000 2.443 175 D HA 0.302 4.913 4.640 -0.048 0.000 0.239 175 D C -1.188 175.200 176.300 0.146 0.000 1.136 175 D CA 1.335 55.365 54.000 0.050 0.000 0.879 175 D CB 0.780 41.592 40.800 0.021 0.000 1.195 175 D HN 0.350 nan 8.370 nan 0.000 0.443 176 F N 1.748 121.646 119.950 -0.087 0.000 2.971 176 F HA 0.075 4.579 4.527 -0.037 0.000 0.373 176 F C -0.258 175.496 175.800 -0.077 0.000 1.288 176 F CA -0.530 57.416 58.000 -0.091 0.000 1.204 176 F CB 0.525 39.435 39.000 -0.149 0.000 1.852 176 F HN 0.093 nan 8.300 nan 0.000 0.624 177 T N -1.020 113.396 114.554 -0.231 0.000 2.934 177 T HA 0.376 4.697 4.350 -0.048 0.000 0.283 177 T C 0.344 174.911 174.700 -0.223 0.000 1.005 177 T CA -0.389 61.601 62.100 -0.184 0.000 1.041 177 T CB 1.342 70.154 68.868 -0.093 0.000 1.042 177 T HN 0.474 nan 8.240 nan 0.000 0.505 178 N N -1.094 117.533 118.700 -0.121 0.000 2.735 178 N HA -0.182 4.529 4.740 -0.048 0.000 0.248 178 N C -1.029 174.438 175.510 -0.072 0.000 1.083 178 N CA 0.460 53.464 53.050 -0.076 0.000 0.703 178 N CB -1.722 36.723 38.487 -0.070 0.000 1.005 178 N HN 0.645 nan 8.380 nan 0.000 0.550 179 F N 1.327 121.149 119.950 -0.213 0.000 2.394 179 F HA 0.391 4.894 4.527 -0.040 0.000 0.340 179 F C 0.140 176.014 175.800 0.122 0.000 1.105 179 F CA -0.973 56.969 58.000 -0.097 0.000 1.124 179 F CB 0.897 39.811 39.000 -0.144 0.000 1.145 179 F HN -0.033 nan 8.300 nan 0.000 0.505 180 D N 8.064 127.999 120.400 -0.775 0.000 2.414 180 D HA 0.303 4.914 4.640 -0.048 0.000 0.232 180 D C -1.955 174.047 176.300 -0.497 0.000 1.070 180 D CA -2.379 51.393 54.000 -0.380 0.000 0.839 180 D CB 1.942 42.587 40.800 -0.258 0.000 1.079 180 D HN 0.280 nan 8.370 nan 0.000 0.521 181 P HA 0.007 nan 4.420 nan 0.000 0.237 181 P C 0.996 178.353 177.300 0.095 0.000 1.178 181 P CA 0.238 63.400 63.100 0.103 0.000 0.766 181 P CB 0.446 32.192 31.700 0.076 0.000 0.876 182 R N -0.138 120.412 120.500 0.083 0.000 2.189 182 R HA 0.010 4.321 4.340 -0.048 0.000 0.223 182 R C 2.413 178.727 176.300 0.024 0.000 1.092 182 R CA 1.207 57.362 56.100 0.090 0.000 0.989 182 R CB -0.950 29.388 30.300 0.062 0.000 0.876 182 R HN 0.223 nan 8.270 nan 0.000 0.457 183 G N 0.356 109.139 108.800 -0.028 0.000 2.776 183 G HA2 -0.114 3.817 3.960 -0.048 0.000 0.209 183 G HA3 -0.114 3.817 3.960 -0.048 0.000 0.209 183 G C 1.149 176.086 174.900 0.063 0.000 1.145 183 G CA 0.188 45.287 45.100 -0.002 0.000 0.791 183 G HN 0.182 nan 8.290 nan 0.000 0.530 184 L N -0.118 121.149 121.223 0.073 0.000 2.640 184 L HA 0.380 4.691 4.340 -0.048 0.000 0.230 184 L C 0.551 177.451 176.870 0.049 0.000 1.123 184 L CA -0.210 54.679 54.840 0.083 0.000 0.900 184 L CB 0.114 42.193 42.059 0.034 0.000 1.146 184 L HN 0.059 nan 8.230 nan 0.000 0.484 185 L N 1.545 122.790 121.223 0.037 0.000 2.375 185 L HA 0.341 4.652 4.340 -0.048 0.000 0.271 185 L C -1.823 175.052 176.870 0.009 0.000 1.107 185 L CA -1.808 53.041 54.840 0.015 0.000 0.806 185 L CB 0.502 42.560 42.059 -0.003 0.000 1.146 185 L HN -0.141 nan 8.230 nan 0.000 0.447 186 P HA 0.126 nan 4.420 nan 0.000 0.277 186 P C 0.113 177.400 177.300 -0.021 0.000 1.276 186 P CA -0.422 62.674 63.100 -0.006 0.000 0.788 186 P CB 1.014 32.708 31.700 -0.011 0.000 1.114 187 E N -0.697 119.488 120.200 -0.025 0.000 2.047 187 E HA -0.068 4.253 4.350 -0.048 0.000 0.191 187 E C 0.762 177.333 176.600 -0.047 0.000 0.987 187 E CA 1.024 57.404 56.400 -0.033 0.000 0.799 187 E CB -0.098 29.583 29.700 -0.031 0.000 0.752 187 E HN 0.335 nan 8.360 nan 0.000 0.449 188 S N -0.335 115.328 115.700 -0.063 0.000 2.578 188 S HA 0.267 4.708 4.470 -0.048 0.000 0.283 188 S C 0.314 174.867 174.600 -0.079 0.000 1.195 188 S CA -0.570 57.579 58.200 -0.084 0.000 1.050 188 S CB 0.746 63.867 63.200 -0.131 0.000 1.012 188 S HN 0.156 nan 8.310 nan 0.000 0.511 189 L N 2.822 124.007 121.223 -0.063 0.000 2.872 189 L HA 0.316 4.627 4.340 -0.048 0.000 0.245 189 L C -0.263 176.634 176.870 0.045 0.000 1.211 189 L CA -0.292 54.536 54.840 -0.020 0.000 1.013 189 L CB 0.019 42.068 42.059 -0.017 0.000 1.326 189 L HN 0.540 nan 8.230 nan 0.000 0.525 190 D N 1.131 121.473 120.400 -0.097 0.000 2.399 190 D HA 0.239 4.850 4.640 -0.048 0.000 0.241 190 D C -0.497 175.711 176.300 -0.155 0.000 1.133 190 D CA 0.679 54.562 54.000 -0.195 0.000 0.890 190 D CB 0.768 41.231 40.800 -0.560 0.000 1.201 190 D HN 0.107 nan 8.370 nan 0.000 0.432 191 Y N -1.781 118.454 120.300 -0.110 0.000 2.609 191 Y HA 0.540 5.062 4.550 -0.048 0.000 0.336 191 Y C -1.476 174.425 175.900 0.002 0.000 1.129 191 Y CA -1.489 56.566 58.100 -0.076 0.000 1.040 191 Y CB 0.866 39.327 38.460 0.003 0.000 1.310 191 Y HN 0.244 nan 8.280 nan 0.000 0.460 192 W N 1.289 122.853 121.300 0.440 0.000 2.516 192 W HA 0.627 5.258 4.660 -0.049 0.000 0.343 192 W C -0.533 176.252 176.519 0.442 0.000 1.094 192 W CA -0.675 56.879 57.345 0.349 0.000 1.250 192 W CB 2.268 31.900 29.460 0.287 0.000 1.308 192 W HN 0.725 nan 8.180 nan 0.000 0.588 193 T N 2.454 117.375 114.554 0.612 0.000 2.912 193 T HA 0.634 4.956 4.350 -0.048 0.000 0.299 193 T C -1.696 173.279 174.700 0.457 0.000 1.052 193 T CA -0.264 62.114 62.100 0.465 0.000 0.996 193 T CB 1.305 70.392 68.868 0.365 0.000 1.070 193 T HN 0.313 nan 8.240 nan 0.000 0.465 194 Y N 2.275 122.723 120.300 0.248 0.000 2.592 194 Y HA 0.773 5.294 4.550 -0.049 0.000 0.334 194 Y C -3.253 172.788 175.900 0.235 0.000 1.136 194 Y CA -2.621 55.602 58.100 0.204 0.000 1.042 194 Y CB 0.836 39.401 38.460 0.175 0.000 1.325 194 Y HN 0.388 nan 8.280 nan 0.000 0.457 195 P HA 0.528 nan 4.420 nan 0.000 0.286 195 P C -0.421 176.948 177.300 0.116 0.000 1.269 195 P CA 0.386 63.517 63.100 0.051 0.000 0.787 195 P CB 1.907 33.673 31.700 0.110 0.000 0.920 196 G N 1.403 110.274 108.800 0.118 0.000 2.896 196 G HA2 0.622 4.553 3.960 -0.048 0.000 0.247 196 G HA3 0.622 4.553 3.960 -0.048 0.000 0.247 196 G C -1.164 173.902 174.900 0.277 0.000 1.187 196 G CA -0.367 44.912 45.100 0.298 0.000 0.837 196 G HN 0.665 nan 8.290 nan 0.000 0.559 197 S N -1.236 114.712 115.700 0.413 0.000 2.627 197 S HA 0.713 5.154 4.470 -0.048 0.000 0.283 197 S C -0.408 174.406 174.600 0.357 0.000 1.127 197 S CA -0.743 57.621 58.200 0.273 0.000 0.863 197 S CB 1.234 64.547 63.200 0.187 0.000 1.121 197 S HN 0.689 nan 8.310 nan 0.000 0.479 198 L N 1.679 123.011 121.223 0.182 0.000 2.506 198 L HA 0.191 4.502 4.340 -0.048 0.000 0.281 198 L C 1.747 178.743 176.870 0.210 0.000 1.228 198 L CA 0.213 55.163 54.840 0.183 0.000 0.850 198 L CB 0.298 42.383 42.059 0.045 0.000 1.110 198 L HN 1.084 nan 8.230 nan 0.000 0.496 199 T N -3.589 111.132 114.554 0.278 0.000 3.069 199 T HA 0.096 4.417 4.350 -0.048 0.000 0.252 199 T C 0.521 175.324 174.700 0.171 0.000 1.053 199 T CA 0.045 62.291 62.100 0.243 0.000 0.964 199 T CB -0.241 68.787 68.868 0.266 0.000 1.005 199 T HN 0.725 nan 8.240 nan 0.000 0.532 200 T N -0.601 113.913 114.554 -0.068 0.000 2.924 200 T HA 0.637 4.958 4.350 -0.048 0.000 0.291 200 T C -3.309 170.842 174.700 -0.915 0.000 1.045 200 T CA -2.583 59.150 62.100 -0.613 0.000 1.015 200 T CB 1.476 70.079 68.868 -0.442 0.000 1.103 200 T HN -0.225 nan 8.240 nan 0.000 0.496 201 P HA 0.109 nan 4.420 nan 0.000 0.263 201 P C -1.666 175.006 177.300 -1.047 0.000 1.175 201 P CA -0.916 61.129 63.100 -1.759 0.000 0.761 201 P CB 0.006 29.994 31.700 -2.854 0.000 0.794 202 P HA 0.093 nan 4.420 nan 0.000 0.255 202 P C 0.218 177.265 177.300 -0.422 0.000 1.301 202 P CA 0.162 62.846 63.100 -0.694 0.000 0.817 202 P CB -0.036 31.512 31.700 -0.253 0.000 1.259 203 L N -2.657 118.343 121.223 -0.371 0.000 4.001 203 L HA -0.215 4.096 4.340 -0.048 0.000 0.413 203 L C 0.428 177.267 176.870 -0.051 0.000 1.185 203 L CA 0.101 54.844 54.840 -0.162 0.000 0.963 203 L CB -2.262 39.723 42.059 -0.123 0.000 1.976 203 L HN 0.094 nan 8.230 nan 0.000 0.939 204 L N 0.642 121.825 121.223 -0.067 0.000 2.485 204 L HA 0.015 4.326 4.340 -0.048 0.000 0.275 204 L C 1.257 178.127 176.870 -0.000 0.000 1.207 204 L CA 0.443 55.262 54.840 -0.036 0.000 0.855 204 L CB 0.194 42.211 42.059 -0.070 0.000 1.114 204 L HN 0.153 nan 8.230 nan 0.000 0.485 205 E N 2.112 122.318 120.200 0.010 0.000 2.201 205 E HA 0.091 4.412 4.350 -0.048 0.000 0.272 205 E C 0.136 176.743 176.600 0.012 0.000 1.228 205 E CA -0.236 56.186 56.400 0.038 0.000 1.305 205 E CB 0.145 29.874 29.700 0.049 0.000 1.381 205 E HN 0.722 nan 8.360 nan 0.000 0.475 206 C N -1.340 117.955 119.300 -0.008 0.000 3.386 206 C HA 0.411 4.842 4.460 -0.048 0.000 0.279 206 C C 0.375 175.341 174.990 -0.040 0.000 1.508 206 C CA -0.612 58.383 59.018 -0.038 0.000 1.801 206 C CB -0.919 26.768 27.740 -0.088 0.000 2.798 206 C HN 0.117 nan 8.230 nan 0.000 0.605 207 V N 2.068 121.947 119.914 -0.057 0.000 2.417 207 V HA 0.443 4.534 4.120 -0.048 0.000 0.291 207 V C 0.098 176.066 176.094 -0.210 0.000 1.024 207 V CA 0.318 62.502 62.300 -0.195 0.000 0.861 207 V CB 1.676 33.275 31.823 -0.373 0.000 0.985 207 V HN 0.431 nan 8.190 nan 0.000 0.436 208 T N 4.783 119.190 114.554 -0.246 0.000 2.727 208 T HA 0.285 4.606 4.350 -0.048 0.000 0.298 208 T C -0.467 174.005 174.700 -0.380 0.000 0.942 208 T CA -0.009 61.949 62.100 -0.237 0.000 0.997 208 T CB 0.051 68.798 68.868 -0.202 0.000 0.917 208 T HN 0.563 nan 8.240 nan 0.000 0.487 209 W N 3.697 124.794 121.300 -0.339 0.000 2.287 209 W HA 0.542 5.171 4.660 -0.052 0.000 0.313 209 W C 0.010 176.415 176.519 -0.190 0.000 1.267 209 W CA -0.727 56.425 57.345 -0.321 0.000 1.201 209 W CB 0.496 29.615 29.460 -0.567 0.000 1.196 209 W HN 0.460 nan 8.180 nan 0.000 0.536 210 I N 4.609 125.222 120.570 0.072 0.000 2.466 210 I HA 0.201 4.342 4.170 -0.048 0.000 0.279 210 I C -0.828 175.365 176.117 0.126 0.000 1.033 210 I CA -0.791 60.520 61.300 0.019 0.000 1.123 210 I CB 0.888 38.725 38.000 -0.272 0.000 1.237 210 I HN -0.072 nan 8.210 nan 0.000 0.460 211 V N 6.924 126.995 119.914 0.260 0.000 2.347 211 V HA 0.385 4.476 4.120 -0.048 0.000 0.280 211 V C 0.348 176.613 176.094 0.285 0.000 1.021 211 V CA -0.621 61.800 62.300 0.202 0.000 0.847 211 V CB 1.525 33.460 31.823 0.187 0.000 0.990 211 V HN 0.487 nan 8.190 nan 0.000 0.444 212 L N 4.269 125.558 121.223 0.110 0.000 2.426 212 L HA 0.298 4.609 4.340 -0.048 0.000 0.271 212 L C 1.686 178.622 176.870 0.109 0.000 1.169 212 L CA -0.093 54.788 54.840 0.068 0.000 0.836 212 L CB 0.555 42.614 42.059 0.001 0.000 1.112 212 L HN 0.706 nan 8.230 nan 0.000 0.465 213 K N 2.249 122.556 120.400 -0.154 0.000 2.097 213 K HA -0.091 4.200 4.320 -0.048 0.000 0.205 213 K C 0.671 177.270 176.600 -0.001 0.000 1.050 213 K CA 0.965 57.097 56.287 -0.259 0.000 0.938 213 K CB 0.251 32.234 32.500 -0.861 0.000 0.718 213 K HN 0.648 nan 8.250 nan 0.000 0.442 214 E N 2.143 122.308 120.200 -0.058 0.000 2.130 214 E HA 0.182 4.503 4.350 -0.048 0.000 0.284 214 E C -2.432 174.192 176.600 0.040 0.000 1.018 214 E CA -2.804 53.585 56.400 -0.018 0.000 0.817 214 E CB 1.090 30.750 29.700 -0.067 0.000 1.078 214 E HN 0.087 nan 8.360 nan 0.000 0.396 215 P HA 0.147 nan 4.420 nan 0.000 0.276 215 P C -0.295 177.041 177.300 0.061 0.000 1.244 215 P CA -0.235 62.898 63.100 0.055 0.000 0.801 215 P CB 0.538 32.250 31.700 0.020 0.000 1.006 216 I N -2.142 118.472 120.570 0.074 0.000 2.577 216 I HA 0.497 4.638 4.170 -0.048 0.000 0.300 216 I C -0.266 175.905 176.117 0.089 0.000 0.990 216 I CA -0.467 60.879 61.300 0.076 0.000 1.283 216 I CB 1.317 39.366 38.000 0.081 0.000 1.411 216 I HN 0.039 nan 8.210 nan 0.000 0.515 217 S N 4.352 120.094 115.700 0.070 0.000 2.480 217 S HA 0.611 5.052 4.470 -0.048 0.000 0.286 217 S C -0.101 174.523 174.600 0.040 0.000 1.180 217 S CA -0.691 57.544 58.200 0.059 0.000 1.075 217 S CB 1.469 64.695 63.200 0.044 0.000 0.996 217 S HN 0.628 nan 8.310 nan 0.000 0.487 218 V N 0.749 120.673 119.914 0.017 0.000 3.074 218 V HA 0.880 4.971 4.120 -0.048 0.000 0.314 218 V C 0.062 176.127 176.094 -0.050 0.000 1.117 218 V CA -1.183 61.098 62.300 -0.031 0.000 1.014 218 V CB 1.614 33.378 31.823 -0.099 0.000 1.057 218 V HN 0.823 nan 8.190 nan 0.000 0.438 219 S N 0.524 116.180 115.700 -0.073 0.000 2.610 219 S HA 0.321 4.762 4.470 -0.048 0.000 0.273 219 S C 1.291 175.832 174.600 -0.099 0.000 1.274 219 S CA 0.384 58.544 58.200 -0.067 0.000 1.023 219 S CB 1.230 64.398 63.200 -0.053 0.000 0.962 219 S HN 1.265 nan 8.310 nan 0.000 0.523 220 S N 1.155 116.813 115.700 -0.071 0.000 2.372 220 S HA -0.219 4.222 4.470 -0.048 0.000 0.227 220 S C 1.611 176.152 174.600 -0.099 0.000 1.044 220 S CA 2.185 60.342 58.200 -0.073 0.000 1.050 220 S CB -0.812 62.363 63.200 -0.042 0.000 0.901 220 S HN 0.841 nan 8.310 nan 0.000 0.447 221 E N 0.848 120.996 120.200 -0.087 0.000 2.106 221 E HA -0.087 4.234 4.350 -0.048 0.000 0.192 221 E C 2.368 178.885 176.600 -0.138 0.000 0.984 221 E CA 1.074 57.419 56.400 -0.090 0.000 0.806 221 E CB -0.231 29.431 29.700 -0.063 0.000 0.750 221 E HN 0.613 nan 8.360 nan 0.000 0.458 222 Q N -0.009 119.687 119.800 -0.173 0.000 2.020 222 Q HA -0.147 4.164 4.340 -0.048 0.000 0.202 222 Q C 2.421 178.121 176.000 -0.501 0.000 0.982 222 Q CA 2.042 57.684 55.803 -0.268 0.000 0.838 222 Q CB -0.285 28.305 28.738 -0.247 0.000 0.899 222 Q HN 0.424 nan 8.270 nan 0.000 0.423 223 V N -1.690 117.901 119.914 -0.538 0.000 2.626 223 V HA -0.156 3.935 4.120 -0.048 0.000 0.252 223 V C 2.041 177.894 176.094 -0.403 0.000 1.067 223 V CA 0.957 62.819 62.300 -0.730 0.000 1.081 223 V CB -0.581 30.966 31.823 -0.461 0.000 0.686 223 V HN 0.260 nan 8.190 nan 0.000 0.468 224 L N 0.487 121.575 121.223 -0.225 0.000 2.042 224 L HA -0.149 4.162 4.340 -0.048 0.000 0.210 224 L C 2.747 179.557 176.870 -0.100 0.000 1.076 224 L CA 2.263 57.036 54.840 -0.113 0.000 0.749 224 L CB -1.154 40.861 42.059 -0.073 0.000 0.893 224 L HN 0.455 nan 8.230 nan 0.000 0.432 225 K N -1.262 119.057 120.400 -0.134 0.000 2.147 225 K HA -0.184 4.107 4.320 -0.048 0.000 0.205 225 K C 2.019 178.594 176.600 -0.041 0.000 1.049 225 K CA 0.974 57.210 56.287 -0.085 0.000 0.936 225 K CB -0.177 32.270 32.500 -0.089 0.000 0.722 225 K HN 0.123 nan 8.250 nan 0.000 0.446 226 F N 1.498 121.201 119.950 -0.412 0.000 2.161 226 F HA -0.121 4.384 4.527 -0.037 0.000 0.300 226 F C 2.027 177.612 175.800 -0.358 0.000 1.089 226 F CA 1.145 58.738 58.000 -0.678 0.000 1.282 226 F CB -0.633 37.535 39.000 -1.387 0.000 1.010 226 F HN -0.035 nan 8.300 nan 0.000 0.485 227 R N 0.162 120.682 120.500 0.033 0.000 2.339 227 R HA -0.052 4.259 4.340 -0.048 0.000 0.199 227 R C 1.613 177.986 176.300 0.122 0.000 1.018 227 R CA 0.421 56.647 56.100 0.211 0.000 1.036 227 R CB -0.186 30.217 30.300 0.171 0.000 0.899 227 R HN 0.281 nan 8.270 nan 0.000 0.473 228 K N 0.336 120.765 120.400 0.049 0.000 2.393 228 K HA 0.130 4.421 4.320 -0.048 0.000 0.193 228 K C 0.513 177.115 176.600 0.004 0.000 1.026 228 K CA 0.117 56.414 56.287 0.016 0.000 1.064 228 K CB 0.310 32.801 32.500 -0.016 0.000 0.833 228 K HN 0.092 nan 8.250 nan 0.000 0.521 229 L N 1.100 122.336 121.223 0.020 0.000 2.476 229 L HA 0.070 4.381 4.340 -0.048 0.000 0.255 229 L C 0.104 176.958 176.870 -0.027 0.000 1.218 229 L CA -0.070 54.771 54.840 0.002 0.000 0.819 229 L CB 0.373 42.468 42.059 0.060 0.000 1.119 229 L HN 0.102 nan 8.230 nan 0.000 0.485 230 N N -0.550 118.123 118.700 -0.046 0.000 2.269 230 N HA 0.261 4.972 4.740 -0.048 0.000 0.304 230 N C -0.064 175.416 175.510 -0.049 0.000 1.072 230 N CA -0.681 52.337 53.050 -0.053 0.000 0.802 230 N CB 1.734 40.219 38.487 -0.003 0.000 1.348 230 N HN 0.354 nan 8.380 nan 0.000 0.484 231 F N 0.638 120.591 119.950 0.005 0.000 2.259 231 F HA -0.062 4.414 4.527 -0.084 0.000 0.298 231 F C 1.692 177.435 175.800 -0.095 0.000 1.088 231 F CA 0.447 58.411 58.000 -0.060 0.000 1.358 231 F CB -0.236 38.731 39.000 -0.055 0.000 1.040 231 F HN 0.506 nan 8.300 nan 0.000 0.505 232 N N 0.630 119.410 118.700 0.134 0.000 2.381 232 N HA 0.214 4.925 4.740 -0.048 0.000 0.254 232 N C 0.425 175.942 175.510 0.012 0.000 1.264 232 N CA 0.225 53.303 53.050 0.047 0.000 0.942 232 N CB 0.705 39.220 38.487 0.046 0.000 1.190 232 N HN 0.088 nan 8.380 nan 0.000 0.495 233 G N -0.623 108.173 108.800 -0.006 0.000 2.528 233 G HA2 0.169 4.100 3.960 -0.048 0.000 0.289 233 G HA3 0.169 4.100 3.960 -0.048 0.000 0.289 233 G C -0.103 174.792 174.900 -0.008 0.000 1.192 233 G CA -0.528 44.563 45.100 -0.015 0.000 0.921 233 G HN 0.736 nan 8.290 nan 0.000 0.512 234 E N -1.012 119.181 120.200 -0.011 0.000 2.521 234 E HA 0.130 4.451 4.350 -0.048 0.000 0.265 234 E C 1.873 178.470 176.600 -0.005 0.000 1.291 234 E CA 0.952 57.347 56.400 -0.009 0.000 1.092 234 E CB -0.029 29.664 29.700 -0.011 0.000 0.992 234 E HN 0.814 nan 8.360 nan 0.000 0.492 235 G N 0.673 109.471 108.800 -0.003 0.000 2.318 235 G HA2 -0.381 3.550 3.960 -0.048 0.000 0.276 235 G HA3 -0.381 3.550 3.960 -0.048 0.000 0.276 235 G C 0.057 174.958 174.900 0.002 0.000 1.020 235 G CA 1.694 46.793 45.100 -0.001 0.000 0.671 235 G HN 0.556 nan 8.290 nan 0.000 0.556 236 E N 0.579 120.781 120.200 0.003 0.000 2.312 236 E HA 0.428 4.749 4.350 -0.048 0.000 0.259 236 E C -2.223 174.384 176.600 0.013 0.000 1.122 236 E CA -2.109 54.295 56.400 0.006 0.000 0.922 236 E CB 0.426 30.129 29.700 0.004 0.000 1.109 236 E HN 0.027 nan 8.360 nan 0.000 0.442 237 P HA -0.075 nan 4.420 nan 0.000 0.266 237 P C -0.842 176.478 177.300 0.034 0.000 1.195 237 P CA 0.432 63.546 63.100 0.023 0.000 0.768 237 P CB 0.360 32.074 31.700 0.023 0.000 0.838 238 E N 2.416 122.637 120.200 0.035 0.000 2.257 238 E HA 0.066 4.387 4.350 -0.048 0.000 0.278 238 E C -0.645 175.995 176.600 0.067 0.000 1.049 238 E CA -0.085 56.342 56.400 0.044 0.000 0.876 238 E CB 0.292 30.012 29.700 0.033 0.000 1.035 238 E HN 0.316 nan 8.360 nan 0.000 0.419 239 E N 4.539 124.796 120.200 0.096 0.000 2.220 239 E HA 0.235 4.556 4.350 -0.048 0.000 0.256 239 E C -0.785 175.895 176.600 0.135 0.000 0.881 239 E CA -0.550 55.944 56.400 0.156 0.000 0.766 239 E CB 1.207 31.051 29.700 0.240 0.000 1.187 239 E HN 0.544 nan 8.360 nan 0.000 0.419 240 L N 3.441 124.717 121.223 0.089 0.000 2.453 240 L HA 0.208 4.519 4.340 -0.048 0.000 0.272 240 L C 0.640 177.392 176.870 -0.197 0.000 1.182 240 L CA 0.211 55.051 54.840 0.001 0.000 0.858 240 L CB 0.402 42.492 42.059 0.052 0.000 1.120 240 L HN 0.514 nan 8.230 nan 0.000 0.474 241 M N 5.985 125.325 119.600 -0.433 0.000 2.557 241 M HA 0.329 4.780 4.480 -0.048 0.000 0.328 241 M C -0.801 175.306 176.300 -0.322 0.000 1.423 241 M CA -0.335 54.340 55.300 -1.042 0.000 1.418 241 M CB -0.099 32.102 32.600 -0.665 0.000 1.381 241 M HN 0.460 nan 8.290 nan 0.000 0.467 242 V N 0.882 120.634 119.914 -0.270 0.000 3.078 242 V HA 0.572 4.663 4.120 -0.048 0.000 0.311 242 V C -0.325 175.745 176.094 -0.039 0.000 1.138 242 V CA -0.951 61.327 62.300 -0.038 0.000 1.007 242 V CB 1.917 33.839 31.823 0.166 0.000 1.045 242 V HN 0.738 nan 8.190 nan 0.000 0.432 243 D N 2.186 122.593 120.400 0.011 0.000 2.689 243 D HA -0.156 4.455 4.640 -0.048 0.000 0.237 243 D C 0.305 176.385 176.300 -0.365 0.000 1.148 243 D CA 1.376 55.395 54.000 0.032 0.000 0.656 243 D CB -0.889 39.932 40.800 0.035 0.000 1.050 243 D HN 1.059 nan 8.370 nan 0.000 0.426 244 N N 0.333 118.755 118.700 -0.463 0.000 2.802 244 N HA 0.037 4.748 4.740 -0.048 0.000 0.288 244 N C -0.074 175.100 175.510 -0.559 0.000 1.268 244 N CA -0.512 51.896 53.050 -1.070 0.000 1.035 244 N CB -0.468 37.575 38.487 -0.741 0.000 1.353 244 N HN 0.440 nan 8.380 nan 0.000 0.522 245 W N -0.620 120.532 121.300 -0.245 0.000 2.761 245 W HA 0.539 5.169 4.660 -0.049 0.000 0.340 245 W C -0.432 176.212 176.519 0.207 0.000 1.072 245 W CA -1.111 56.257 57.345 0.038 0.000 1.215 245 W CB 0.731 30.228 29.460 0.061 0.000 1.420 245 W HN -0.150 nan 8.180 nan 0.000 0.519 246 R N 3.063 123.804 120.500 0.402 0.000 2.349 246 R HA 0.403 4.714 4.340 -0.048 0.000 0.299 246 R C -2.206 174.270 176.300 0.293 0.000 1.027 246 R CA -1.434 54.788 56.100 0.203 0.000 0.958 246 R CB 1.121 31.526 30.300 0.174 0.000 1.047 246 R HN 0.103 nan 8.270 nan 0.000 0.468 247 P HA 0.044 nan 4.420 nan 0.000 0.272 247 P C -1.127 176.216 177.300 0.072 0.000 1.240 247 P CA -0.220 63.022 63.100 0.237 0.000 0.791 247 P CB 0.640 32.407 31.700 0.113 0.000 0.978 248 A N 1.991 124.836 122.820 0.042 0.000 2.498 248 A HA 0.181 4.472 4.320 -0.048 0.000 0.239 248 A C 0.196 177.751 177.584 -0.048 0.000 1.068 248 A CA 0.204 52.214 52.037 -0.045 0.000 0.766 248 A CB -0.380 18.584 19.000 -0.060 0.000 1.003 248 A HN 0.407 nan 8.150 nan 0.000 0.497 249 Q N 0.816 120.576 119.800 -0.068 0.000 2.297 249 Q HA 0.475 4.786 4.340 -0.048 0.000 0.269 249 Q C -2.541 173.425 176.000 -0.056 0.000 1.051 249 Q CA -2.133 53.640 55.803 -0.049 0.000 0.869 249 Q CB 0.302 29.025 28.738 -0.026 0.000 1.346 249 Q HN 0.463 nan 8.270 nan 0.000 0.457 250 P HA -0.019 nan 4.420 nan 0.000 0.264 250 P C 0.496 177.775 177.300 -0.035 0.000 1.193 250 P CA -0.049 63.029 63.100 -0.037 0.000 0.763 250 P CB 0.481 32.166 31.700 -0.024 0.000 0.810 251 L N 4.251 125.443 121.223 -0.051 0.000 2.156 251 L HA -0.085 4.226 4.340 -0.048 0.000 0.208 251 L C 1.003 177.868 176.870 -0.007 0.000 1.095 251 L CA 1.494 56.303 54.840 -0.051 0.000 0.770 251 L CB -0.768 41.243 42.059 -0.079 0.000 0.914 251 L HN 0.402 nan 8.230 nan 0.000 0.439 252 K N -1.079 119.318 120.400 -0.006 0.000 1.987 252 K HA -0.323 3.968 4.320 -0.048 0.000 0.206 252 K C 0.204 176.814 176.600 0.016 0.000 1.587 252 K CA 1.550 57.842 56.287 0.008 0.000 0.589 252 K CB -1.340 31.172 32.500 0.018 0.000 0.682 252 K HN 0.200 nan 8.250 nan 0.000 0.876 253 N N 2.731 121.447 118.700 0.027 0.000 3.111 253 N HA 0.083 4.794 4.740 -0.048 0.000 0.302 253 N C -0.679 174.860 175.510 0.047 0.000 1.317 253 N CA 0.481 53.550 53.050 0.032 0.000 1.151 253 N CB -0.096 38.409 38.487 0.031 0.000 1.456 253 N HN 0.171 nan 8.380 nan 0.000 0.547 254 R N -0.206 120.325 120.500 0.051 0.000 2.740 254 R HA 0.383 4.694 4.340 -0.048 0.000 0.282 254 R C -0.428 175.910 176.300 0.064 0.000 0.969 254 R CA -0.729 55.419 56.100 0.080 0.000 0.918 254 R CB 2.123 32.500 30.300 0.129 0.000 1.175 254 R HN 0.177 nan 8.270 nan 0.000 0.464 255 Q N 2.028 121.879 119.800 0.085 0.000 2.312 255 Q HA 0.428 4.739 4.340 -0.048 0.000 0.263 255 Q C -0.930 175.140 176.000 0.116 0.000 0.995 255 Q CA -0.664 55.183 55.803 0.073 0.000 0.853 255 Q CB 1.617 30.393 28.738 0.063 0.000 1.300 255 Q HN 0.504 nan 8.270 nan 0.000 0.448 256 I N 3.392 124.016 120.570 0.090 0.000 2.365 256 I HA 0.288 4.429 4.170 -0.048 0.000 0.291 256 I C -0.255 175.961 176.117 0.165 0.000 1.004 256 I CA -0.282 61.106 61.300 0.147 0.000 1.311 256 I CB 1.154 39.176 38.000 0.037 0.000 1.401 256 I HN 0.372 nan 8.210 nan 0.000 0.491 257 K N 4.822 125.357 120.400 0.225 0.000 2.203 257 K HA 0.818 5.109 4.320 -0.048 0.000 0.251 257 K C -0.880 175.841 176.600 0.202 0.000 0.944 257 K CA -0.715 55.670 56.287 0.163 0.000 0.829 257 K CB 2.296 34.865 32.500 0.115 0.000 1.125 257 K HN 0.654 nan 8.250 nan 0.000 0.430 258 A N 0.542 123.393 122.820 0.052 0.000 2.355 258 A HA 0.342 4.633 4.320 -0.048 0.000 0.324 258 A C 0.470 177.915 177.584 -0.231 0.000 1.117 258 A CA -0.670 51.266 52.037 -0.168 0.000 0.785 258 A CB 1.135 19.845 19.000 -0.482 0.000 1.254 258 A HN 0.758 nan 8.150 nan 0.000 0.453 259 S N 0.234 115.713 115.700 -0.368 0.000 2.593 259 S HA 0.383 4.824 4.470 -0.048 0.000 0.217 259 S C 0.022 174.680 174.600 0.097 0.000 0.966 259 S CA 0.222 58.235 58.200 -0.312 0.000 0.914 259 S CB -0.871 61.788 63.200 -0.902 0.000 0.776 259 S HN 1.331 nan 8.310 nan 0.000 0.523 260 F N 0.064 120.009 119.950 -0.008 0.000 2.645 260 F HA 0.841 5.339 4.527 -0.049 0.000 0.310 260 F C -0.899 174.736 175.800 -0.275 0.000 1.102 260 F CA -1.490 56.426 58.000 -0.141 0.000 0.952 260 F CB 1.025 39.889 39.000 -0.227 0.000 1.326 260 F HN -0.023 nan 8.300 nan 0.000 0.456 261 K N 0.000 120.120 120.400 -0.466 0.000 2.780 261 K HA 0.000 4.291 4.320 -0.048 0.000 0.191 261 K CA 0.000 56.001 56.287 -0.477 0.000 0.838 261 K CB 0.000 32.079 32.500 -0.701 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543