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 1bn1_1_A DATA FIRST_RESID 4 DATA SEQUENCE HWGYGKHNGP EHWHKDFPIA KGERQSPVDI DTHTAKYDPS LKPLSVSYDQ DATA SEQUENCE ATSLRILNNG HAFNVEFDDS QDKAVLKGGP LDGTYRLIQF HFHWGSLDGQ DATA SEQUENCE GSEHTVDKKK YAAELHLVHW NTXKYGDFGK AVQQPDGLAV LGIFLKVGSA DATA SEQUENCE KPGLQKVVDV LDSIKTKGKS ADFTNFDPRG LLPESLDYWT YPGSLTTPPL DATA SEQUENCE LECVTWIVLK EPISVSSEQV LKFRKLNFNG EGEPEELMVD NWRPAQPLKN DATA SEQUENCE RQIKASFK 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.343 175.328 0.025 0.000 0.993 4 H CA 0.000 56.053 56.048 0.008 0.000 1.023 4 H CB 0.000 nan 29.762 nan 0.000 1.292 5 W N 0.643 121.960 121.300 0.028 0.000 2.112 5 W HA 0.029 nan 4.660 nan 0.000 0.349 5 W C -1.380 175.138 176.519 -0.001 0.000 1.289 5 W CA -0.846 56.505 57.345 0.011 0.000 1.256 5 W CB 0.833 30.143 29.460 -0.251 0.000 1.148 5 W HN -0.342 8.033 8.180 0.325 0.000 0.590 6 G N -1.616 107.335 108.800 0.251 0.000 2.588 6 G HA2 0.055 nan 3.960 nan 0.000 0.281 6 G HA3 0.055 nan 3.960 nan 0.000 0.281 6 G C -2.889 171.961 174.900 -0.083 0.000 1.223 6 G CA 0.409 45.443 45.100 -0.110 0.000 0.871 6 G HN 0.128 8.797 8.290 0.633 0.000 0.492 7 Y N 0.042 120.335 120.300 -0.012 0.000 2.641 7 Y HA 0.316 nan 4.550 nan 0.000 0.248 7 Y C 0.111 175.944 175.900 -0.111 0.000 1.170 7 Y CA -1.215 56.870 58.100 -0.024 0.000 1.201 7 Y CB 1.095 39.538 38.460 -0.027 0.000 1.232 7 Y HN 0.232 8.425 8.280 -0.146 0.000 0.537 8 G N -0.170 108.617 108.800 -0.021 0.000 2.580 8 G HA2 0.115 nan 3.960 nan 0.000 0.278 8 G HA3 0.115 nan 3.960 nan 0.000 0.278 8 G C -0.716 174.144 174.900 -0.067 0.000 1.212 8 G CA -0.718 44.360 45.100 -0.037 0.000 0.939 8 G HN -0.542 7.906 8.290 -0.058 -0.193 0.513 9 K N -0.851 119.479 120.400 -0.118 0.000 2.211 9 K HA -0.228 nan 4.320 nan 0.000 0.203 9 K C 2.100 178.550 176.600 -0.251 0.000 1.050 9 K CA 1.947 58.118 56.287 -0.193 0.000 0.945 9 K CB 0.015 32.338 32.500 -0.295 0.000 0.732 9 K HN 0.378 8.571 8.250 -0.096 0.000 0.451 10 H N -6.661 112.347 119.070 -0.104 0.000 2.544 10 H HA -0.035 nan 4.556 nan 0.000 0.269 10 H C -0.160 174.773 175.328 -0.659 0.000 0.970 10 H CA 2.078 57.944 56.048 -0.302 0.000 1.219 10 H CB 0.226 29.895 29.762 -0.155 0.000 1.421 10 H HN 0.067 8.225 8.280 -0.154 0.029 0.555 11 N N -3.962 114.569 118.700 -0.283 0.000 2.307 11 N HA 0.030 nan 4.740 nan 0.000 0.248 11 N C -0.452 175.122 175.510 0.106 0.000 1.322 11 N CA -1.125 51.841 53.050 -0.140 0.000 0.861 11 N CB 0.266 38.743 38.487 -0.017 0.000 1.303 11 N HN -0.820 7.473 8.380 -0.144 0.000 0.498 12 G N 1.514 110.328 108.800 0.023 0.000 2.553 12 G HA2 0.247 nan 3.960 nan 0.000 0.278 12 G HA3 0.247 nan 3.960 nan 0.000 0.278 12 G C -1.620 172.919 174.900 -0.602 0.000 1.349 12 G CA -1.629 43.409 45.100 -0.103 0.000 1.037 12 G HN -0.210 8.135 8.290 -0.030 -0.073 0.508 13 P HA -0.277 nan 4.420 nan 0.000 0.218 13 P C 1.111 177.955 177.300 -0.761 0.000 1.154 13 P CA 2.684 64.713 63.100 -1.784 0.000 0.872 13 P CB -0.090 30.955 31.700 -1.092 0.000 0.790 14 E N -3.916 116.052 120.200 -0.386 0.000 2.409 14 E HA -0.296 nan 4.350 nan 0.000 0.198 14 E C 0.715 177.263 176.600 -0.087 0.000 1.024 14 E CA 2.271 58.552 56.400 -0.198 0.000 0.861 14 E CB -1.792 27.778 29.700 -0.217 0.000 0.788 14 E HN 0.478 8.588 8.360 -0.379 0.023 0.521 15 H N -2.402 116.659 119.070 -0.014 0.000 2.750 15 H HA 0.196 nan 4.556 nan 0.000 0.263 15 H C 2.159 177.594 175.328 0.178 0.000 0.964 15 H CA 1.139 57.238 56.048 0.085 0.000 1.205 15 H CB 1.098 30.916 29.762 0.094 0.000 1.454 15 H HN 0.250 8.349 8.280 0.013 0.188 0.503 16 W N 0.066 121.482 121.300 0.194 0.000 2.308 16 W HA -0.351 nan 4.660 nan 0.000 0.301 16 W C 1.644 178.262 176.519 0.164 0.000 1.220 16 W CA 3.146 60.602 57.345 0.184 0.000 1.240 16 W CB -1.544 27.975 29.460 0.097 0.000 1.142 16 W HN -0.506 7.689 8.180 0.214 0.113 0.521 17 H N -4.361 114.897 119.070 0.313 0.000 2.457 17 H HA -0.263 nan 4.556 nan 0.000 0.297 17 H C 1.249 176.643 175.328 0.110 0.000 1.092 17 H CA 2.241 58.399 56.048 0.184 0.000 1.309 17 H CB -0.673 29.151 29.762 0.104 0.000 1.382 17 H HN -0.056 8.522 8.280 0.535 0.024 0.535 18 K N -1.466 118.643 120.400 -0.484 0.000 2.097 18 K HA -0.209 nan 4.320 nan 0.000 0.205 18 K C 0.734 177.212 176.600 -0.203 0.000 1.050 18 K CA 2.020 58.108 56.287 -0.332 0.000 0.938 18 K CB 0.142 32.460 32.500 -0.303 0.000 0.718 18 K HN -0.374 7.498 8.250 -0.567 0.038 0.442 19 D N -3.574 116.681 120.400 -0.242 0.000 2.388 19 D HA 0.017 nan 4.640 nan 0.000 0.208 19 D C 0.223 175.990 176.300 -0.888 0.000 1.035 19 D CA 1.691 55.351 54.000 -0.568 0.000 0.875 19 D CB 1.707 42.071 40.800 -0.727 0.000 0.984 19 D HN -0.713 7.570 8.370 -0.124 0.013 0.508 20 F N -1.255 118.682 119.950 -0.021 0.000 2.686 20 F HA 0.527 nan 4.527 nan 0.000 0.365 20 F C -1.899 173.921 175.800 0.034 0.000 1.196 20 F CA -3.268 54.715 58.000 -0.028 0.000 1.198 20 F CB 0.052 38.989 39.000 -0.105 0.000 1.454 20 F HN -0.141 8.076 8.300 -0.009 0.078 0.539 21 P HA -0.248 nan 4.420 nan 0.000 0.218 21 P C 1.102 178.481 177.300 0.131 0.000 1.146 21 P CA 2.596 65.771 63.100 0.125 0.000 0.813 21 P CB -0.064 31.676 31.700 0.067 0.000 0.778 22 I N -3.210 117.438 120.570 0.130 0.000 2.850 22 I HA -0.258 nan 4.170 nan 0.000 0.266 22 I C 0.508 176.694 176.117 0.115 0.000 1.257 22 I CA 0.067 61.428 61.300 0.102 0.000 1.465 22 I CB -0.667 37.381 38.000 0.081 0.000 1.091 22 I HN -0.363 7.890 8.210 0.145 0.044 0.467 23 A N 0.017 122.936 122.820 0.166 0.000 2.084 23 A HA -0.310 nan 4.320 nan 0.000 0.221 23 A C 1.157 178.816 177.584 0.124 0.000 1.161 23 A CA 2.792 54.939 52.037 0.184 0.000 0.653 23 A CB -0.498 18.678 19.000 0.295 0.000 0.802 23 A HN 0.094 8.195 8.150 0.205 0.173 0.457 24 K N -3.437 117.023 120.400 0.098 0.000 2.576 24 K HA 0.126 nan 4.320 nan 0.000 0.209 24 K C -0.238 176.391 176.600 0.048 0.000 1.049 24 K CA -1.809 54.508 56.287 0.050 0.000 1.140 24 K CB -0.353 32.159 32.500 0.021 0.000 0.871 24 K HN -0.510 7.768 8.250 0.115 0.041 0.479 25 G N -0.777 108.060 108.800 0.062 0.000 2.611 25 G HA2 -0.081 nan 3.960 nan 0.000 0.273 25 G HA3 -0.081 nan 3.960 nan 0.000 0.273 25 G C 0.594 175.526 174.900 0.053 0.000 1.305 25 G CA -0.320 44.813 45.100 0.056 0.000 1.010 25 G HN 0.105 8.271 8.290 0.075 0.169 0.509 26 E N -1.069 119.164 120.200 0.054 0.000 2.385 26 E HA -0.017 nan 4.350 nan 0.000 0.194 26 E C -0.092 176.554 176.600 0.077 0.000 1.013 26 E CA 0.682 57.115 56.400 0.055 0.000 0.866 26 E CB 0.498 30.227 29.700 0.048 0.000 0.832 26 E HN 0.335 8.726 8.360 0.052 0.000 0.500 27 R N -3.114 117.444 120.500 0.096 0.000 2.701 27 R HA 0.236 nan 4.340 nan 0.000 0.281 27 R C -1.014 175.386 176.300 0.166 0.000 1.367 27 R CA -1.216 54.969 56.100 0.141 0.000 1.510 27 R CB -0.031 30.356 30.300 0.145 0.000 1.306 27 R HN -0.628 7.985 8.270 0.086 -0.291 0.682 28 Q N -0.034 119.849 119.800 0.139 0.000 2.259 28 Q HA 0.204 nan 4.340 nan 0.000 0.246 28 Q C -1.003 175.087 176.000 0.150 0.000 0.920 28 Q CA -0.873 55.012 55.803 0.137 0.000 0.895 28 Q CB 2.126 30.922 28.738 0.097 0.000 1.220 28 Q HN 0.051 8.388 8.270 0.111 0.000 0.439 29 S N 1.893 117.681 115.700 0.145 0.000 2.638 29 S HA 0.707 nan 4.470 nan 0.000 0.302 29 S C -2.514 172.059 174.600 -0.046 0.000 1.096 29 S CA -2.805 55.416 58.200 0.034 0.000 0.953 29 S CB 1.646 64.868 63.200 0.036 0.000 1.107 29 S HN 0.149 8.558 8.310 0.166 0.000 0.503 30 P HA 0.471 nan 4.420 nan 0.000 0.282 30 P C -1.899 175.182 177.300 -0.366 0.000 1.287 30 P CA -0.987 61.728 63.100 -0.641 0.000 0.792 30 P CB 0.946 32.072 31.700 -0.958 0.000 1.163 31 V N -8.461 111.215 119.914 -0.398 0.000 3.160 31 V HA 0.522 nan 4.120 nan 0.000 0.310 31 V C -1.773 174.218 176.094 -0.173 0.000 1.181 31 V CA -2.859 59.286 62.300 -0.257 0.000 1.047 31 V CB 3.113 34.697 31.823 -0.398 0.000 1.068 31 V HN -0.478 7.395 8.190 -0.530 0.000 0.441 32 D N -0.714 119.592 120.400 -0.156 0.000 2.225 32 D HA 0.327 nan 4.640 nan 0.000 0.248 32 D C -0.006 176.180 176.300 -0.190 0.000 1.096 32 D CA -0.776 53.147 54.000 -0.128 0.000 0.863 32 D CB 1.461 42.196 40.800 -0.108 0.000 1.156 32 D HN 0.191 8.463 8.370 -0.163 0.000 0.450 33 I N 5.659 126.093 120.570 -0.227 0.000 2.291 33 I HA 0.003 nan 4.170 nan 0.000 0.290 33 I C -1.408 174.499 176.117 -0.350 0.000 1.050 33 I CA -0.658 60.410 61.300 -0.387 0.000 1.245 33 I CB 0.911 38.504 38.000 -0.680 0.000 1.405 33 I HN 0.721 8.714 8.210 -0.178 0.110 0.478 34 D N 8.540 128.792 120.400 -0.247 0.000 2.393 34 D HA 0.102 nan 4.640 nan 0.000 0.232 34 D C 1.252 177.453 176.300 -0.165 0.000 1.192 34 D CA 0.147 54.053 54.000 -0.157 0.000 0.882 34 D CB 1.131 41.883 40.800 -0.080 0.000 1.038 34 D HN 0.294 8.527 8.370 -0.228 0.000 0.499 35 T N 4.336 118.774 114.554 -0.193 0.000 2.929 35 T HA -0.167 nan 4.350 nan 0.000 0.271 35 T C 1.100 175.715 174.700 -0.142 0.000 1.085 35 T CA 2.190 64.208 62.100 -0.137 0.000 1.125 35 T CB -0.489 68.333 68.868 -0.077 0.000 0.874 35 T HN 0.442 8.850 8.240 -0.202 -0.289 0.494 36 H N -0.161 118.921 119.070 0.021 0.000 2.482 36 H HA 0.074 nan 4.556 nan 0.000 0.286 36 H C 1.325 176.661 175.328 0.014 0.000 1.017 36 H CA 1.862 57.925 56.048 0.024 0.000 1.322 36 H CB 0.214 29.984 29.762 0.013 0.000 1.426 36 H HN 0.310 8.628 8.280 -0.061 -0.074 0.546 37 T N -5.712 108.897 114.554 0.091 0.000 3.069 37 T HA 0.127 nan 4.350 nan 0.000 0.252 37 T C 0.210 174.928 174.700 0.029 0.000 1.053 37 T CA -0.625 61.506 62.100 0.052 0.000 0.964 37 T CB 0.156 69.041 68.868 0.029 0.000 1.005 37 T HN -0.507 7.951 8.240 0.053 -0.186 0.532 38 A N 2.010 124.843 122.820 0.023 0.000 2.425 38 A HA 0.084 nan 4.320 nan 0.000 0.249 38 A C -1.185 176.431 177.584 0.054 0.000 1.084 38 A CA 0.140 52.199 52.037 0.038 0.000 0.781 38 A CB 0.847 19.889 19.000 0.069 0.000 1.019 38 A HN -0.571 7.538 8.150 0.019 0.053 0.490 39 K N 3.721 124.151 120.400 0.051 0.000 2.240 39 K HA 0.253 nan 4.320 nan 0.000 0.271 39 K C -0.870 175.745 176.600 0.024 0.000 1.018 39 K CA -1.618 54.692 56.287 0.038 0.000 0.874 39 K CB 2.230 34.742 32.500 0.019 0.000 1.098 39 K HN 0.322 8.606 8.250 0.057 0.000 0.458 40 Y N 7.631 127.875 120.300 -0.093 0.000 2.544 40 Y HA -0.118 nan 4.550 nan 0.000 0.330 40 Y C -1.191 174.655 175.900 -0.090 0.000 1.136 40 Y CA -0.414 57.598 58.100 -0.148 0.000 1.417 40 Y CB 0.430 38.802 38.460 -0.146 0.000 1.229 40 Y HN 0.325 8.690 8.280 0.140 0.000 0.532 41 D N 8.483 128.479 120.400 -0.673 0.000 2.440 41 D HA 0.406 nan 4.640 nan 0.000 0.239 41 D C -1.112 174.716 176.300 -0.788 0.000 1.084 41 D CA -3.310 50.331 54.000 -0.598 0.000 0.843 41 D CB 1.630 42.280 40.800 -0.250 0.000 1.097 41 D HN 0.357 8.459 8.370 -0.447 0.000 0.531 42 P HA -0.010 nan 4.420 nan 0.000 0.230 42 P C -0.311 176.877 177.300 -0.187 0.000 1.158 42 P CA 0.885 63.717 63.100 -0.447 0.000 0.769 42 P CB 0.238 31.780 31.700 -0.263 0.000 0.807 43 S N -0.680 114.918 115.700 -0.169 0.000 2.593 43 S HA -0.043 nan 4.470 nan 0.000 0.217 43 S C 0.262 174.833 174.600 -0.049 0.000 0.966 43 S CA 0.115 58.266 58.200 -0.081 0.000 0.914 43 S CB 0.446 63.608 63.200 -0.064 0.000 0.776 43 S HN -0.259 8.195 8.310 -0.216 -0.274 0.523 44 L N 3.103 124.287 121.223 -0.065 0.000 2.360 44 L HA -0.054 nan 4.340 nan 0.000 0.276 44 L C -0.761 176.137 176.870 0.047 0.000 1.121 44 L CA 0.141 54.987 54.840 0.009 0.000 0.845 44 L CB 0.094 42.146 42.059 -0.011 0.000 1.143 44 L HN -0.803 7.171 8.230 -0.135 0.175 0.452 45 K N 6.188 126.635 120.400 0.078 0.000 2.090 45 K HA 0.303 nan 4.320 nan 0.000 0.250 45 K C -2.094 174.583 176.600 0.128 0.000 1.004 45 K CA -2.271 54.057 56.287 0.069 0.000 0.919 45 K CB -0.154 32.366 32.500 0.033 0.000 1.045 45 K HN -0.238 8.060 8.250 0.081 0.000 0.471 46 P HA 0.014 nan 4.420 nan 0.000 0.274 46 P C -1.417 175.915 177.300 0.053 0.000 1.237 46 P CA -0.567 62.601 63.100 0.113 0.000 0.793 46 P CB 0.594 32.323 31.700 0.047 0.000 0.977 47 L N -0.074 121.164 121.223 0.025 0.000 2.436 47 L HA 0.300 nan 4.340 nan 0.000 0.265 47 L C -0.097 176.699 176.870 -0.125 0.000 1.168 47 L CA 0.008 54.768 54.840 -0.133 0.000 0.815 47 L CB 0.793 42.720 42.059 -0.221 0.000 1.109 47 L HN 0.262 8.557 8.230 0.109 0.000 0.462 48 S N 2.504 118.105 115.700 -0.166 0.000 2.733 48 S HA 0.224 nan 4.470 nan 0.000 0.307 48 S C -2.232 172.237 174.600 -0.218 0.000 1.127 48 S CA -1.008 57.100 58.200 -0.152 0.000 1.097 48 S CB 0.671 63.804 63.200 -0.110 0.000 1.003 48 S HN 0.452 8.643 8.310 -0.199 0.000 0.477 49 V N 7.036 126.787 119.914 -0.272 0.000 2.334 49 V HA 0.338 nan 4.120 nan 0.000 0.281 49 V C -0.594 175.269 176.094 -0.385 0.000 1.016 49 V CA -0.948 61.081 62.300 -0.452 0.000 0.832 49 V CB 0.628 32.080 31.823 -0.617 0.000 0.999 49 V HN 0.630 8.682 8.190 -0.230 0.000 0.439 50 S N 9.378 124.923 115.700 -0.257 0.000 2.475 50 S HA 0.370 nan 4.470 nan 0.000 0.249 50 S C -0.899 173.767 174.600 0.111 0.000 1.298 50 S CA -0.938 57.212 58.200 -0.083 0.000 1.125 50 S CB 0.134 63.317 63.200 -0.029 0.000 1.054 50 S HN 0.729 8.910 8.310 -0.215 0.000 0.484 51 Y N 3.431 123.712 120.300 -0.030 0.000 2.607 51 Y HA 0.030 nan 4.550 nan 0.000 0.266 51 Y C 0.169 176.064 175.900 -0.008 0.000 1.178 51 Y CA -2.024 56.059 58.100 -0.027 0.000 1.226 51 Y CB -0.317 38.118 38.460 -0.041 0.000 1.144 51 Y HN 0.387 8.660 8.280 -0.011 0.000 0.528 52 D N -0.601 119.878 120.400 0.133 0.000 2.264 52 D HA -0.217 nan 4.640 nan 0.000 0.208 52 D C 0.992 177.336 176.300 0.073 0.000 0.966 52 D CA 2.304 56.351 54.000 0.078 0.000 0.864 52 D CB -0.939 39.885 40.800 0.041 0.000 0.933 52 D HN 0.076 8.441 8.370 0.106 0.069 0.499 53 Q N -2.459 117.391 119.800 0.084 0.000 2.198 53 Q HA 0.196 nan 4.340 nan 0.000 0.209 53 Q C -1.019 175.040 176.000 0.098 0.000 0.848 53 Q CA -1.335 54.514 55.803 0.075 0.000 0.974 53 Q CB 0.113 28.888 28.738 0.061 0.000 1.115 53 Q HN -0.334 7.963 8.270 0.098 0.032 0.494 54 A N 0.435 123.324 122.820 0.116 0.000 2.540 54 A HA -0.041 nan 4.320 nan 0.000 0.239 54 A C -0.845 176.891 177.584 0.252 0.000 1.061 54 A CA 1.105 53.239 52.037 0.163 0.000 0.758 54 A CB 0.276 19.332 19.000 0.093 0.000 0.991 54 A HN -0.861 7.185 8.150 0.115 0.173 0.502 55 T N 5.279 120.029 114.554 0.327 0.000 2.934 55 T HA 0.292 nan 4.350 nan 0.000 0.328 55 T C -1.236 173.574 174.700 0.184 0.000 1.068 55 T CA -0.824 61.407 62.100 0.218 0.000 1.018 55 T CB 0.423 69.371 68.868 0.133 0.000 1.009 55 T HN 0.435 8.899 8.240 0.373 0.000 0.471 56 S N 5.775 121.468 115.700 -0.012 0.000 2.592 56 S HA 0.489 nan 4.470 nan 0.000 0.271 56 S C -0.259 174.217 174.600 -0.207 0.000 1.326 56 S CA -0.105 57.798 58.200 -0.495 0.000 1.024 56 S CB 0.854 63.787 63.200 -0.446 0.000 0.921 56 S HN 0.394 8.752 8.310 0.080 0.000 0.527 57 L N -0.520 120.574 121.223 -0.215 0.000 2.641 57 L HA 0.359 nan 4.340 nan 0.000 0.207 57 L C 0.158 177.005 176.870 -0.039 0.000 1.049 57 L CA 0.621 55.410 54.840 -0.084 0.000 0.866 57 L CB 2.008 44.032 42.059 -0.058 0.000 1.264 57 L HN 0.827 8.843 8.230 -0.356 0.000 0.483 58 R N -2.895 117.565 120.500 -0.067 0.000 2.764 58 R HA 0.683 nan 4.340 nan 0.000 0.270 58 R C -2.802 173.431 176.300 -0.113 0.000 1.014 58 R CA -0.727 55.352 56.100 -0.037 0.000 0.904 58 R CB 4.604 34.874 30.300 -0.050 0.000 1.236 58 R HN -0.788 7.396 8.270 -0.144 0.000 0.466 59 I N 1.343 121.827 120.570 -0.144 0.000 2.545 59 I HA 0.900 nan 4.170 nan 0.000 0.292 59 I C -2.733 173.293 176.117 -0.152 0.000 1.040 59 I CA -2.209 58.930 61.300 -0.268 0.000 1.068 59 I CB 3.520 41.174 38.000 -0.577 0.000 1.251 59 I HN 0.412 8.571 8.210 -0.084 0.000 0.424 60 L N 2.393 123.560 121.223 -0.093 0.000 2.506 60 L HA 0.717 nan 4.340 nan 0.000 0.257 60 L C -2.838 174.045 176.870 0.022 0.000 0.964 60 L CA -1.321 53.493 54.840 -0.044 0.000 0.836 60 L CB 3.567 45.602 42.059 -0.039 0.000 1.384 60 L HN 0.508 8.691 8.230 -0.078 0.000 0.410 61 N N 0.914 119.625 118.700 0.018 0.000 2.426 61 N HA 0.296 nan 4.740 nan 0.000 0.257 61 N C -0.510 175.016 175.510 0.027 0.000 1.002 61 N CA -1.080 52.006 53.050 0.060 0.000 0.942 61 N CB 1.628 40.132 38.487 0.028 0.000 1.112 61 N HN 0.217 8.589 8.380 -0.014 0.000 0.499 62 N N 7.252 125.976 118.700 0.041 0.000 2.268 62 N HA 0.123 nan 4.740 nan 0.000 0.204 62 N C 1.121 176.559 175.510 -0.120 0.000 1.124 62 N CA -1.058 51.996 53.050 0.006 0.000 0.838 62 N CB -0.309 38.221 38.487 0.071 0.000 0.994 62 N HN 0.270 8.700 8.380 0.083 0.000 0.489 63 G N 0.257 108.989 108.800 -0.112 0.000 2.199 63 G HA2 -0.391 nan 3.960 nan 0.000 0.254 63 G HA3 -0.391 nan 3.960 nan 0.000 0.254 63 G C -0.686 174.043 174.900 -0.285 0.000 0.982 63 G CA 1.177 46.137 45.100 -0.234 0.000 0.632 63 G HN 0.490 9.065 8.290 -0.011 -0.291 0.529 64 H N -1.926 117.244 119.070 0.167 0.000 3.091 64 H HA 0.373 nan 4.556 nan 0.000 0.249 64 H C -1.688 173.771 175.328 0.219 0.000 0.985 64 H CA 0.573 56.777 56.048 0.260 0.000 1.177 64 H CB 2.770 32.644 29.762 0.188 0.000 1.456 64 H HN 0.039 8.544 8.280 0.006 -0.221 0.467 65 A N -3.963 118.986 122.820 0.215 0.000 2.438 65 A HA 0.279 nan 4.320 nan 0.000 0.301 65 A C -3.089 174.623 177.584 0.213 0.000 1.101 65 A CA -0.204 51.911 52.037 0.130 0.000 0.621 65 A CB 1.868 20.841 19.000 -0.045 0.000 1.350 65 A HN -0.115 8.441 8.150 0.199 -0.286 0.496 66 F N -4.671 115.390 119.950 0.185 0.000 2.469 66 F HA 0.915 nan 4.527 nan 0.000 0.332 66 F C -2.230 173.592 175.800 0.037 0.000 1.103 66 F CA -2.978 55.044 58.000 0.036 0.000 0.979 66 F CB 2.447 41.402 39.000 -0.075 0.000 1.137 66 F HN 0.254 8.515 8.300 -0.066 0.000 0.463 67 N N 0.861 119.602 118.700 0.068 0.000 2.269 67 N HA 0.566 nan 4.740 nan 0.000 0.304 67 N C -1.815 173.578 175.510 -0.195 0.000 1.072 67 N CA -0.590 52.420 53.050 -0.067 0.000 0.802 67 N CB 4.278 42.742 38.487 -0.039 0.000 1.348 67 N HN 0.393 8.831 8.380 0.097 0.000 0.484 68 V N 2.728 122.362 119.914 -0.466 0.000 2.347 68 V HA 0.331 nan 4.120 nan 0.000 0.280 68 V C -1.163 174.683 176.094 -0.414 0.000 1.021 68 V CA -0.859 61.069 62.300 -0.620 0.000 0.847 68 V CB -0.060 31.065 31.823 -1.163 0.000 0.990 68 V HN 0.611 8.450 8.190 -0.584 0.000 0.444 69 E N 6.522 126.543 120.200 -0.298 0.000 2.242 69 E HA 0.689 nan 4.350 nan 0.000 0.275 69 E C -1.295 175.144 176.600 -0.269 0.000 1.002 69 E CA -1.586 54.731 56.400 -0.138 0.000 0.841 69 E CB 2.605 32.249 29.700 -0.092 0.000 1.109 69 E HN 0.459 8.645 8.360 -0.290 0.000 0.394 70 F N 0.539 120.483 119.950 -0.010 0.000 2.579 70 F HA 0.447 nan 4.527 nan 0.000 0.324 70 F C -0.624 175.201 175.800 0.042 0.000 1.058 70 F CA -1.210 56.807 58.000 0.029 0.000 0.944 70 F CB 3.040 42.055 39.000 0.025 0.000 1.245 70 F HN 0.401 8.870 8.300 0.282 0.000 0.477 71 D N 1.738 122.274 120.400 0.227 0.000 2.346 71 D HA -0.132 nan 4.640 nan 0.000 0.260 71 D C -0.067 176.351 176.300 0.196 0.000 1.252 71 D CA 0.015 54.113 54.000 0.164 0.000 0.895 71 D CB 0.633 41.507 40.800 0.123 0.000 1.097 71 D HN 0.473 8.986 8.370 0.239 0.000 0.489 72 D N 4.334 124.861 120.400 0.211 0.000 2.670 72 D HA 0.110 nan 4.640 nan 0.000 0.255 72 D C 0.159 176.623 176.300 0.272 0.000 1.286 72 D CA -1.165 52.991 54.000 0.259 0.000 0.830 72 D CB -0.734 40.321 40.800 0.425 0.000 1.065 72 D HN -0.145 8.342 8.370 0.196 0.000 0.486 73 S N -1.652 114.159 115.700 0.185 0.000 2.489 73 S HA -0.265 nan 4.470 nan 0.000 0.228 73 S C 0.289 174.970 174.600 0.134 0.000 0.995 73 S CA 1.415 59.712 58.200 0.161 0.000 0.934 73 S CB 0.540 63.806 63.200 0.110 0.000 0.771 73 S HN -0.451 8.140 8.310 0.154 -0.188 0.522 74 Q N -1.228 118.636 119.800 0.107 0.000 2.553 74 Q HA 0.122 nan 4.340 nan 0.000 0.293 74 Q C -1.955 174.067 176.000 0.037 0.000 1.038 74 Q CA -1.047 54.795 55.803 0.065 0.000 0.777 74 Q CB 3.478 32.249 28.738 0.054 0.000 1.487 74 Q HN -0.674 7.621 8.270 0.114 0.043 0.426 75 D N 2.456 122.858 120.400 0.005 0.000 2.598 75 D HA -0.125 nan 4.640 nan 0.000 0.231 75 D C -0.792 175.517 176.300 0.015 0.000 1.127 75 D CA 0.927 54.916 54.000 -0.018 0.000 1.126 75 D CB -1.092 39.688 40.800 -0.033 0.000 1.124 75 D HN 0.133 8.506 8.370 0.006 0.000 0.485 76 K N 0.184 120.605 120.400 0.035 0.000 2.044 76 K HA -0.088 nan 4.320 nan 0.000 0.204 76 K C -1.085 175.556 176.600 0.069 0.000 1.045 76 K CA 0.308 56.630 56.287 0.058 0.000 0.951 76 K CB 0.844 33.394 32.500 0.084 0.000 0.738 76 K HN 0.238 8.470 8.250 0.034 0.038 0.443 77 A N -3.649 119.207 122.820 0.060 0.000 2.375 77 A HA 0.519 nan 4.320 nan 0.000 0.291 77 A C -2.527 175.161 177.584 0.174 0.000 1.160 77 A CA -1.125 50.991 52.037 0.131 0.000 0.747 77 A CB 1.601 20.536 19.000 -0.109 0.000 1.170 77 A HN -0.369 7.802 8.150 0.035 0.000 0.458 78 V N -0.820 119.217 119.914 0.205 0.000 3.001 78 V HA 1.025 nan 4.120 nan 0.000 0.314 78 V C -2.447 173.687 176.094 0.067 0.000 1.099 78 V CA -2.988 59.391 62.300 0.133 0.000 0.989 78 V CB 3.671 35.504 31.823 0.016 0.000 1.040 78 V HN 0.445 8.753 8.190 0.197 0.000 0.434 79 L N 1.257 122.467 121.223 -0.022 0.000 2.365 79 L HA 0.886 nan 4.340 nan 0.000 0.273 79 L C -1.744 175.038 176.870 -0.147 0.000 1.000 79 L CA -1.167 53.542 54.840 -0.217 0.000 0.819 79 L CB 2.851 44.577 42.059 -0.555 0.000 1.284 79 L HN 0.488 8.737 8.230 0.033 0.000 0.418 80 K N 1.482 121.785 120.400 -0.162 0.000 2.318 80 K HA 0.553 nan 4.320 nan 0.000 0.265 80 K C -1.131 175.383 176.600 -0.143 0.000 1.055 80 K CA -1.693 54.531 56.287 -0.104 0.000 0.896 80 K CB 3.866 36.327 32.500 -0.066 0.000 1.479 80 K HN 0.703 8.833 8.250 -0.199 0.000 0.449 81 G N -2.472 106.270 108.800 -0.098 0.000 2.598 81 G HA2 -0.473 nan 3.960 nan 0.000 0.244 81 G HA3 -0.473 nan 3.960 nan 0.000 0.244 81 G C 0.172 175.000 174.900 -0.119 0.000 1.302 81 G CA -0.284 44.764 45.100 -0.087 0.000 0.903 81 G HN 0.399 8.650 8.290 -0.065 0.000 0.575 82 G N -0.436 108.321 108.800 -0.073 0.000 2.611 82 G HA2 -0.364 nan 3.960 nan 0.000 0.301 82 G HA3 -0.364 nan 3.960 nan 0.000 0.301 82 G C -1.773 173.127 174.900 -0.000 0.000 1.233 82 G CA 0.572 45.640 45.100 -0.053 0.000 0.993 82 G HN -0.221 7.960 8.290 -0.024 0.094 0.553 83 P HA 0.132 nan 4.420 nan 0.000 0.255 83 P C -0.966 176.302 177.300 -0.053 0.000 1.248 83 P CA 0.153 63.252 63.100 -0.003 0.000 0.807 83 P CB 0.242 31.959 31.700 0.028 0.000 1.150 84 L N -0.074 121.082 121.223 -0.111 0.000 2.375 84 L HA 0.060 nan 4.340 nan 0.000 0.271 84 L C -0.580 176.295 176.870 0.008 0.000 1.107 84 L CA -0.448 54.340 54.840 -0.087 0.000 0.806 84 L CB 0.426 42.352 42.059 -0.223 0.000 1.146 84 L HN -0.415 7.643 8.230 -0.145 0.085 0.447 85 D N 2.520 122.970 120.400 0.083 0.000 2.469 85 D HA 0.157 nan 4.640 nan 0.000 0.251 85 D C -0.402 175.947 176.300 0.082 0.000 1.173 85 D CA -0.360 53.673 54.000 0.055 0.000 0.882 85 D CB 1.073 41.893 40.800 0.034 0.000 1.129 85 D HN 0.253 8.712 8.370 0.149 0.000 0.549 86 G N 1.754 110.583 108.800 0.047 0.000 2.381 86 G HA2 -0.189 nan 3.960 nan 0.000 0.672 86 G HA3 -0.189 nan 3.960 nan 0.000 0.672 86 G C -1.931 172.984 174.900 0.025 0.000 1.324 86 G CA -0.517 44.568 45.100 -0.025 0.000 0.975 86 G HN -0.161 8.148 8.290 0.032 0.000 0.593 87 T N 2.588 117.078 114.554 -0.108 0.000 2.795 87 T HA 0.411 nan 4.350 nan 0.000 0.282 87 T C -0.965 173.617 174.700 -0.196 0.000 0.980 87 T CA 0.231 62.284 62.100 -0.079 0.000 1.012 87 T CB 1.050 69.841 68.868 -0.128 0.000 0.936 87 T HN 0.199 8.323 8.240 -0.192 0.000 0.457 88 Y N 5.000 125.185 120.300 -0.192 0.000 2.341 88 Y HA 0.464 nan 4.550 nan 0.000 0.338 88 Y C -1.270 174.520 175.900 -0.184 0.000 0.965 88 Y CA -1.617 56.362 58.100 -0.203 0.000 1.108 88 Y CB 2.358 40.738 38.460 -0.135 0.000 1.180 88 Y HN 0.490 8.872 8.280 0.170 0.000 0.458 89 R N 2.436 122.736 120.500 -0.332 0.000 2.349 89 R HA 0.504 nan 4.340 nan 0.000 0.299 89 R C -1.087 175.149 176.300 -0.106 0.000 1.027 89 R CA -1.048 54.869 56.100 -0.305 0.000 0.958 89 R CB 1.726 31.620 30.300 -0.677 0.000 1.047 89 R HN 0.673 8.521 8.270 -0.704 0.000 0.468 90 L N 3.278 124.472 121.223 -0.048 0.000 2.410 90 L HA 0.026 nan 4.340 nan 0.000 0.273 90 L C -1.249 175.569 176.870 -0.087 0.000 1.144 90 L CA 1.138 55.799 54.840 -0.299 0.000 0.863 90 L CB 0.226 41.965 42.059 -0.533 0.000 1.140 90 L HN 0.203 8.432 8.230 -0.003 0.000 0.463 91 I N 6.203 126.781 120.570 0.014 0.000 3.718 91 I HA 0.209 nan 4.170 nan 0.000 0.297 91 I C -1.968 174.251 176.117 0.169 0.000 1.220 91 I CA -0.465 60.940 61.300 0.174 0.000 1.381 91 I CB 2.541 40.689 38.000 0.247 0.000 1.238 91 I HN 0.924 9.085 8.210 -0.082 0.000 0.448 92 Q N -4.291 115.577 119.800 0.114 0.000 2.647 92 Q HA 0.448 nan 4.340 nan 0.000 0.283 92 Q C -2.523 173.589 176.000 0.187 0.000 0.943 92 Q CA -0.909 55.000 55.803 0.177 0.000 0.813 92 Q CB 2.964 31.743 28.738 0.069 0.000 1.477 92 Q HN -0.640 7.641 8.270 0.018 0.000 0.393 93 F N -4.008 116.030 119.950 0.147 0.000 2.576 93 F HA 0.950 nan 4.527 nan 0.000 0.313 93 F C -2.339 173.438 175.800 -0.038 0.000 1.078 93 F CA -1.755 56.226 58.000 -0.032 0.000 0.921 93 F CB 3.336 42.281 39.000 -0.092 0.000 1.232 93 F HN 0.228 8.460 8.300 -0.113 0.000 0.459 94 H N -4.228 114.897 119.070 0.092 0.000 2.942 94 H HA 0.787 nan 4.556 nan 0.000 0.316 94 H C -2.685 172.470 175.328 -0.288 0.000 1.323 94 H CA -1.609 54.364 56.048 -0.125 0.000 1.144 94 H CB 3.459 33.161 29.762 -0.101 0.000 1.866 94 H HN 0.442 8.471 8.280 -0.419 0.000 0.545 95 F N -3.614 116.270 119.950 -0.111 0.000 2.620 95 F HA 0.577 nan 4.527 nan 0.000 0.320 95 F C -0.937 174.869 175.800 0.010 0.000 1.069 95 F CA -1.467 56.546 58.000 0.021 0.000 0.953 95 F CB 4.000 43.047 39.000 0.080 0.000 1.322 95 F HN -0.038 8.313 8.300 0.085 0.000 0.479 96 H N -1.667 117.704 119.070 0.501 0.000 2.667 96 H HA 0.668 nan 4.556 nan 0.000 0.353 96 H C -1.877 173.753 175.328 0.503 0.000 1.072 96 H CA -0.678 55.544 56.048 0.291 0.000 1.214 96 H CB 2.981 32.885 29.762 0.236 0.000 1.600 96 H HN 0.170 8.816 8.280 0.610 0.000 0.527 97 W N 0.511 122.053 121.300 0.403 0.000 3.042 97 W HA 0.625 nan 4.660 nan 0.000 0.342 97 W C -2.629 174.117 176.519 0.377 0.000 1.240 97 W CA -1.566 55.995 57.345 0.360 0.000 1.166 97 W CB 1.944 31.657 29.460 0.421 0.000 1.469 97 W HN 0.948 9.381 8.180 -0.231 -0.392 0.579 98 G N -3.261 105.843 108.800 0.507 0.000 2.667 98 G HA2 0.490 nan 3.960 nan 0.000 0.310 98 G HA3 0.490 nan 3.960 nan 0.000 0.310 98 G C -0.713 174.431 174.900 0.406 0.000 1.259 98 G CA -2.012 43.349 45.100 0.435 0.000 1.019 98 G HN -0.406 8.194 8.290 0.517 0.000 0.496 99 S N -1.387 114.506 115.700 0.321 0.000 2.527 99 S HA -0.024 nan 4.470 nan 0.000 0.222 99 S C 0.105 174.818 174.600 0.188 0.000 0.985 99 S CA 1.594 59.941 58.200 0.245 0.000 0.921 99 S CB 0.571 63.889 63.200 0.197 0.000 0.772 99 S HN -0.021 8.820 8.310 0.340 -0.328 0.529 100 L N -1.369 119.963 121.223 0.181 0.000 2.350 100 L HA 0.297 nan 4.340 nan 0.000 0.260 100 L C -0.422 176.510 176.870 0.104 0.000 1.015 100 L CA -1.294 53.618 54.840 0.121 0.000 0.821 100 L CB 3.495 45.615 42.059 0.102 0.000 1.370 100 L HN -0.752 7.554 8.230 0.217 0.054 0.416 101 D N 2.025 122.464 120.400 0.065 0.000 2.263 101 D HA -0.169 nan 4.640 nan 0.000 0.208 101 D C 1.032 177.342 176.300 0.017 0.000 0.971 101 D CA 2.542 56.569 54.000 0.045 0.000 0.867 101 D CB -0.055 40.758 40.800 0.021 0.000 0.929 101 D HN 0.380 8.782 8.370 0.054 0.000 0.492 102 G N -4.034 104.768 108.800 0.003 0.000 3.124 102 G HA2 -0.074 nan 3.960 nan 0.000 0.212 102 G HA3 -0.074 nan 3.960 nan 0.000 0.212 102 G C -1.555 173.301 174.900 -0.074 0.000 1.181 102 G CA -0.120 44.954 45.100 -0.043 0.000 0.803 102 G HN -0.191 8.068 8.290 0.024 0.045 0.529 103 Q N -3.708 116.058 119.800 -0.057 0.000 2.534 103 Q HA 0.154 nan 4.340 nan 0.000 0.290 103 Q C -1.756 174.122 176.000 -0.204 0.000 0.991 103 Q CA -1.093 54.590 55.803 -0.200 0.000 0.783 103 Q CB 2.707 31.402 28.738 -0.072 0.000 1.470 103 Q HN -0.678 7.517 8.270 0.004 0.077 0.406 104 G N -2.100 106.323 108.800 -0.629 0.000 3.345 104 G HA2 -0.196 nan 3.960 nan 0.000 0.199 104 G HA3 -0.196 nan 3.960 nan 0.000 0.199 104 G C -0.987 173.769 174.900 -0.239 0.000 1.057 104 G CA -0.042 44.857 45.100 -0.336 0.000 0.865 104 G HN 0.325 7.925 8.290 -1.151 0.000 0.449 105 S N 1.725 117.338 115.700 -0.145 0.000 2.603 105 S HA -0.010 nan 4.470 nan 0.000 0.268 105 S C 0.144 174.725 174.600 -0.031 0.000 1.317 105 S CA -0.119 58.147 58.200 0.110 0.000 1.012 105 S CB 1.137 64.560 63.200 0.371 0.000 0.926 105 S HN -0.532 7.676 8.310 -0.169 0.000 0.539 106 E N 1.352 121.633 120.200 0.136 0.000 2.099 106 E HA -0.064 nan 4.350 nan 0.000 0.191 106 E C 0.139 176.734 176.600 -0.010 0.000 0.962 106 E CA 1.178 57.619 56.400 0.068 0.000 0.826 106 E CB 0.831 30.544 29.700 0.021 0.000 0.788 106 E HN 0.134 8.869 8.360 0.230 -0.237 0.461 107 H N 0.015 119.185 119.070 0.167 0.000 2.615 107 H HA 0.056 nan 4.556 nan 0.000 0.363 107 H C -0.792 174.680 175.328 0.239 0.000 1.148 107 H CA 1.854 58.005 56.048 0.171 0.000 1.401 107 H CB 1.248 31.147 29.762 0.229 0.000 1.461 107 H HN -0.232 8.609 8.280 0.368 -0.340 0.588 108 T N -4.349 110.314 114.554 0.181 0.000 2.906 108 T HA 0.629 nan 4.350 nan 0.000 0.295 108 T C -1.758 172.907 174.700 -0.058 0.000 1.075 108 T CA -1.963 60.139 62.100 0.003 0.000 1.005 108 T CB 2.719 71.546 68.868 -0.069 0.000 1.136 108 T HN -0.238 8.079 8.240 0.128 0.000 0.498 109 V N 0.524 120.351 119.914 -0.145 0.000 2.378 109 V HA 0.486 nan 4.120 nan 0.000 0.288 109 V C -0.108 175.897 176.094 -0.148 0.000 1.016 109 V CA -1.192 61.000 62.300 -0.180 0.000 0.840 109 V CB 0.591 32.343 31.823 -0.118 0.000 0.994 109 V HN 0.226 8.311 8.190 -0.176 0.000 0.431 110 D N 9.895 130.206 120.400 -0.148 0.000 2.708 110 D HA -0.382 nan 4.640 nan 0.000 0.236 110 D C -0.624 175.623 176.300 -0.089 0.000 1.146 110 D CA 1.587 55.528 54.000 -0.098 0.000 0.662 110 D CB -1.634 39.124 40.800 -0.070 0.000 1.059 110 D HN 0.886 9.034 8.370 -0.190 0.108 0.428 111 K N -10.109 110.232 120.400 -0.099 0.000 3.547 111 K HA -0.581 nan 4.320 nan 0.000 0.309 111 K C -0.991 175.537 176.600 -0.121 0.000 1.324 111 K CA 1.268 57.501 56.287 -0.091 0.000 0.988 111 K CB -1.868 30.592 32.500 -0.066 0.000 1.261 111 K HN 0.399 8.882 8.250 -0.109 -0.298 0.444 112 K N 1.298 121.603 120.400 -0.158 0.000 2.322 112 K HA -0.062 nan 4.320 nan 0.000 0.283 112 K C -1.014 175.409 176.600 -0.295 0.000 1.042 112 K CA 0.038 56.182 56.287 -0.239 0.000 0.958 112 K CB 1.055 33.378 32.500 -0.294 0.000 0.984 112 K HN -0.170 7.771 8.250 -0.147 0.221 0.473 113 K N 4.516 124.731 120.400 -0.310 0.000 2.138 113 K HA 0.350 nan 4.320 nan 0.000 0.263 113 K C -0.928 175.452 176.600 -0.367 0.000 0.965 113 K CA -1.116 55.003 56.287 -0.281 0.000 0.868 113 K CB 2.034 34.368 32.500 -0.276 0.000 1.083 113 K HN 0.128 8.208 8.250 -0.283 0.000 0.443 114 Y N 0.803 120.991 120.300 -0.188 0.000 2.568 114 Y HA 0.250 nan 4.550 nan 0.000 0.327 114 Y C 0.226 176.112 175.900 -0.023 0.000 1.163 114 Y CA -0.852 57.194 58.100 -0.089 0.000 1.219 114 Y CB 2.420 40.861 38.460 -0.032 0.000 1.308 114 Y HN 0.239 8.559 8.280 0.066 0.000 0.503 115 A N -0.385 122.561 122.820 0.210 0.000 2.015 115 A HA -0.155 nan 4.320 nan 0.000 0.219 115 A C -1.547 176.188 177.584 0.251 0.000 1.163 115 A CA 2.343 54.479 52.037 0.165 0.000 0.646 115 A CB 0.319 19.398 19.000 0.132 0.000 0.806 115 A HN 0.287 8.601 8.150 0.273 0.000 0.448 116 A N -6.539 116.479 122.820 0.330 0.000 2.564 116 A HA 0.526 nan 4.320 nan 0.000 0.291 116 A C -2.880 174.965 177.584 0.435 0.000 1.102 116 A CA -0.181 52.119 52.037 0.438 0.000 0.660 116 A CB 2.878 22.201 19.000 0.538 0.000 1.283 116 A HN -0.830 7.504 8.150 0.355 0.028 0.430 117 E N -1.882 118.581 120.200 0.438 0.000 2.291 117 E HA 0.679 nan 4.350 nan 0.000 0.276 117 E C -2.395 174.268 176.600 0.105 0.000 0.896 117 E CA -1.042 55.516 56.400 0.264 0.000 0.774 117 E CB 4.475 34.297 29.700 0.204 0.000 1.227 117 E HN 0.176 8.856 8.360 0.533 0.000 0.413 118 L N 6.651 127.876 121.223 0.002 0.000 2.292 118 L HA 0.528 nan 4.340 nan 0.000 0.284 118 L C -2.163 174.617 176.870 -0.150 0.000 1.065 118 L CA -0.852 53.803 54.840 -0.309 0.000 0.806 118 L CB 1.807 43.663 42.059 -0.339 0.000 1.175 118 L HN 0.861 9.127 8.230 0.060 0.000 0.431 119 H N 7.170 126.065 119.070 -0.291 0.000 2.587 119 H HA 0.421 nan 4.556 nan 0.000 0.325 119 H C -1.143 174.036 175.328 -0.249 0.000 1.012 119 H CA -2.217 53.706 56.048 -0.208 0.000 1.213 119 H CB 2.288 31.913 29.762 -0.228 0.000 1.431 119 H HN 0.862 8.848 8.280 -0.491 0.000 0.492 120 L N 5.076 126.317 121.223 0.029 0.000 2.264 120 L HA 0.330 nan 4.340 nan 0.000 0.287 120 L C -1.185 175.653 176.870 -0.053 0.000 1.039 120 L CA -0.474 54.367 54.840 0.003 0.000 0.829 120 L CB 0.362 42.472 42.059 0.086 0.000 1.211 120 L HN 0.574 8.853 8.230 0.081 0.000 0.427 121 V N 5.539 125.398 119.914 -0.092 0.000 2.461 121 V HA 0.273 nan 4.120 nan 0.000 0.275 121 V C -1.023 174.980 176.094 -0.153 0.000 1.047 121 V CA -0.451 61.842 62.300 -0.011 0.000 0.955 121 V CB -0.321 31.598 31.823 0.161 0.000 0.988 121 V HN 0.916 9.091 8.190 -0.026 0.000 0.471 122 H N 5.873 125.039 119.070 0.160 0.000 2.690 122 H HA 0.807 nan 4.556 nan 0.000 0.368 122 H C -1.289 174.277 175.328 0.396 0.000 1.150 122 H CA -1.740 54.432 56.048 0.206 0.000 1.174 122 H CB 3.325 33.158 29.762 0.119 0.000 1.684 122 H HN 0.170 8.629 8.280 0.298 0.000 0.538 123 W N -1.148 120.386 121.300 0.390 0.000 2.736 123 W HA 0.388 nan 4.660 nan 0.000 0.335 123 W C -2.186 174.337 176.519 0.007 0.000 1.059 123 W CA -2.902 54.600 57.345 0.262 0.000 1.226 123 W CB 2.426 32.045 29.460 0.266 0.000 1.416 123 W HN 0.587 8.760 8.180 -0.012 0.000 0.505 124 N N 3.929 122.557 118.700 -0.119 0.000 2.427 124 N HA 0.138 nan 4.740 nan 0.000 0.269 124 N C 0.801 176.152 175.510 -0.266 0.000 1.235 124 N CA 0.057 52.684 53.050 -0.705 0.000 0.934 124 N CB 0.911 39.066 38.487 -0.554 0.000 1.121 124 N HN 0.606 8.996 8.380 0.194 0.106 0.480 128 Y N 1.691 122.041 120.300 0.083 0.000 2.466 128 Y HA 0.004 nan 4.550 nan 0.000 0.272 128 Y C 0.726 176.691 175.900 0.108 0.000 1.169 128 Y CA -0.919 57.231 58.100 0.083 0.000 1.285 128 Y CB 0.201 38.693 38.460 0.054 0.000 1.078 128 Y HN -0.273 7.790 8.280 -0.091 0.163 0.523 129 G N 0.532 109.512 108.800 0.301 0.000 3.444 129 G HA2 -0.518 nan 3.960 nan 0.000 0.222 129 G HA3 -0.518 nan 3.960 nan 0.000 0.222 129 G C -1.486 173.499 174.900 0.142 0.000 1.358 129 G CA 0.653 45.888 45.100 0.224 0.000 0.880 129 G HN 0.133 8.437 8.290 0.291 0.160 0.555 130 D N -2.541 117.767 120.400 -0.154 0.000 2.596 130 D HA 0.266 nan 4.640 nan 0.000 0.262 130 D C 0.144 175.908 176.300 -0.895 0.000 1.210 130 D CA -1.649 51.953 54.000 -0.663 0.000 0.873 130 D CB 2.133 42.757 40.800 -0.295 0.000 1.408 130 D HN -0.716 7.560 8.370 -0.042 0.069 0.441 131 F N 1.304 120.478 119.950 -1.294 0.000 2.126 131 F HA -0.289 nan 4.527 nan 0.000 0.299 131 F C 1.236 176.807 175.800 -0.381 0.000 1.096 131 F CA 3.593 61.058 58.000 -0.892 0.000 1.255 131 F CB 0.663 39.232 39.000 -0.718 0.000 0.997 131 F HN 0.558 8.227 8.300 -1.052 0.000 0.479 132 G N -2.089 106.578 108.800 -0.223 0.000 2.442 132 G HA2 -0.361 nan 3.960 nan 0.000 0.219 132 G HA3 -0.361 nan 3.960 nan 0.000 0.219 132 G C 0.810 175.569 174.900 -0.235 0.000 1.141 132 G CA 1.978 46.968 45.100 -0.183 0.000 0.763 132 G HN -0.226 8.050 8.290 -0.152 -0.078 0.554 133 K N 0.820 121.091 120.400 -0.215 0.000 2.116 133 K HA -0.074 nan 4.320 nan 0.000 0.203 133 K C 2.102 178.536 176.600 -0.277 0.000 1.052 133 K CA 0.976 57.157 56.287 -0.176 0.000 0.952 133 K CB -0.086 32.379 32.500 -0.059 0.000 0.729 133 K HN -0.523 7.795 8.250 -0.221 -0.200 0.446 134 A N 0.121 122.784 122.820 -0.262 0.000 1.940 134 A HA -0.130 nan 4.320 nan 0.000 0.219 134 A C 2.232 179.593 177.584 -0.373 0.000 1.176 134 A CA 2.957 54.844 52.037 -0.249 0.000 0.631 134 A CB -0.506 18.480 19.000 -0.024 0.000 0.814 134 A HN -0.279 7.634 8.150 -0.262 0.079 0.446 135 V N -7.208 112.425 119.914 -0.469 0.000 3.541 135 V HA -0.178 nan 4.120 nan 0.000 0.272 135 V C 0.608 176.549 176.094 -0.256 0.000 1.215 135 V CA 1.704 63.776 62.300 -0.379 0.000 1.176 135 V CB -2.103 29.468 31.823 -0.419 0.000 0.854 135 V HN -0.338 7.502 8.190 -0.564 0.012 0.496 136 Q N -1.717 117.916 119.800 -0.279 0.000 2.194 136 Q HA 0.109 nan 4.340 nan 0.000 0.214 136 Q C -0.373 175.471 176.000 -0.260 0.000 0.838 136 Q CA -0.391 55.278 55.803 -0.223 0.000 0.972 136 Q CB 0.893 29.510 28.738 -0.201 0.000 1.131 136 Q HN -0.144 7.719 8.270 -0.344 0.200 0.498 137 Q N -0.789 118.813 119.800 -0.329 0.000 2.375 137 Q HA 0.477 nan 4.340 nan 0.000 0.271 137 Q C -1.547 174.361 176.000 -0.153 0.000 1.074 137 Q CA -3.440 52.166 55.803 -0.328 0.000 0.808 137 Q CB 1.007 29.293 28.738 -0.755 0.000 1.327 137 Q HN -0.405 7.513 8.270 -0.326 0.156 0.441 138 P HA -0.121 nan 4.420 nan 0.000 0.225 138 P C -1.268 176.055 177.300 0.038 0.000 1.148 138 P CA 2.045 65.142 63.100 -0.006 0.000 0.779 138 P CB 0.244 31.952 31.700 0.013 0.000 0.780 139 D N -5.693 114.758 120.400 0.086 0.000 2.720 139 D HA 0.101 nan 4.640 nan 0.000 0.285 139 D C 0.997 177.477 176.300 0.301 0.000 1.359 139 D CA -1.520 52.592 54.000 0.187 0.000 0.818 139 D CB -1.099 39.830 40.800 0.216 0.000 1.108 139 D HN -0.281 8.072 8.370 0.061 0.053 0.474 140 G N 0.001 108.898 108.800 0.161 0.000 2.421 140 G HA2 -0.068 nan 3.960 nan 0.000 0.217 140 G HA3 -0.068 nan 3.960 nan 0.000 0.217 140 G C -1.405 173.662 174.900 0.278 0.000 1.143 140 G CA 1.358 46.560 45.100 0.170 0.000 0.784 140 G HN -0.064 8.114 8.290 0.045 0.139 0.541 141 L N -1.721 119.641 121.223 0.231 0.000 2.323 141 L HA 0.770 nan 4.340 nan 0.000 0.265 141 L C -2.551 174.377 176.870 0.098 0.000 1.012 141 L CA -1.544 53.446 54.840 0.249 0.000 0.820 141 L CB 3.672 45.779 42.059 0.080 0.000 1.334 141 L HN -0.140 8.168 8.230 0.130 0.000 0.427 142 A N 0.709 123.528 122.820 -0.001 0.000 2.385 142 A HA 0.674 nan 4.320 nan 0.000 0.290 142 A C -2.180 175.261 177.584 -0.239 0.000 1.094 142 A CA -0.901 50.916 52.037 -0.367 0.000 0.729 142 A CB 2.100 20.588 19.000 -0.854 0.000 1.194 142 A HN 0.505 8.680 8.150 0.213 0.102 0.442 143 V N 4.049 123.659 119.914 -0.507 0.000 2.459 143 V HA 0.574 nan 4.120 nan 0.000 0.295 143 V C -1.414 174.486 176.094 -0.323 0.000 1.029 143 V CA -1.349 60.662 62.300 -0.481 0.000 0.874 143 V CB 2.078 33.232 31.823 -1.115 0.000 0.985 143 V HN 0.210 7.971 8.190 -0.715 0.000 0.438 144 L N 6.588 127.779 121.223 -0.053 0.000 2.260 144 L HA 0.604 nan 4.340 nan 0.000 0.289 144 L C -0.874 176.060 176.870 0.106 0.000 1.057 144 L CA -1.013 53.829 54.840 0.002 0.000 0.811 144 L CB 1.710 43.802 42.059 0.056 0.000 1.184 144 L HN 0.527 8.805 8.230 0.080 0.000 0.429 145 G N 5.182 114.079 108.800 0.162 0.000 2.343 145 G HA2 0.713 nan 3.960 nan 0.000 0.319 145 G HA3 0.713 nan 3.960 nan 0.000 0.319 145 G C -2.600 172.251 174.900 -0.080 0.000 1.126 145 G CA -1.305 43.921 45.100 0.211 0.000 0.889 145 G HN 0.975 9.233 8.290 0.125 0.107 0.457 146 I N 3.986 124.491 120.570 -0.108 0.000 2.499 146 I HA 0.364 nan 4.170 nan 0.000 0.288 146 I C -1.324 174.705 176.117 -0.147 0.000 1.048 146 I CA -1.216 59.992 61.300 -0.154 0.000 1.062 146 I CB 4.053 42.028 38.000 -0.042 0.000 1.238 146 I HN 0.676 8.884 8.210 -0.004 0.000 0.426 147 F N 5.286 125.200 119.950 -0.061 0.000 2.389 147 F HA 0.357 nan 4.527 nan 0.000 0.337 147 F C -0.873 174.863 175.800 -0.106 0.000 1.112 147 F CA -0.437 57.443 58.000 -0.200 0.000 1.192 147 F CB 0.657 39.175 39.000 -0.802 0.000 1.185 147 F HN 0.389 8.576 8.300 -0.189 0.000 0.552 148 L N 1.942 123.315 121.223 0.250 0.000 2.333 148 L HA 0.615 nan 4.340 nan 0.000 0.280 148 L C -1.834 175.203 176.870 0.279 0.000 1.004 148 L CA -0.787 54.193 54.840 0.235 0.000 0.820 148 L CB 1.971 44.193 42.059 0.271 0.000 1.247 148 L HN 0.369 8.802 8.230 0.339 0.000 0.416 149 K N 2.920 123.464 120.400 0.240 0.000 2.259 149 K HA 0.415 nan 4.320 nan 0.000 0.249 149 K C -1.606 175.069 176.600 0.126 0.000 0.942 149 K CA -1.944 54.495 56.287 0.255 0.000 0.816 149 K CB 2.678 35.356 32.500 0.297 0.000 1.155 149 K HN 0.705 9.064 8.250 0.180 0.000 0.428 150 V N 1.644 121.607 119.914 0.082 0.000 2.555 150 V HA 0.346 nan 4.120 nan 0.000 0.286 150 V C 0.138 176.249 176.094 0.029 0.000 1.044 150 V CA 1.460 63.779 62.300 0.031 0.000 1.026 150 V CB -0.969 30.860 31.823 0.010 0.000 0.981 150 V HN 0.536 8.777 8.190 0.086 0.000 0.480 151 G N 7.370 116.180 108.800 0.016 0.000 2.825 151 G HA2 0.182 nan 3.960 nan 0.000 0.100 151 G HA3 0.182 nan 3.960 nan 0.000 0.100 151 G C -2.346 172.558 174.900 0.007 0.000 1.195 151 G CA 0.874 45.983 45.100 0.016 0.000 1.317 151 G HN 0.770 8.957 8.290 0.004 0.105 0.632 152 S N 0.688 116.396 115.700 0.013 0.000 2.601 152 S HA 0.063 nan 4.470 nan 0.000 0.271 152 S C 0.338 174.942 174.600 0.008 0.000 1.305 152 S CA -0.741 57.464 58.200 0.009 0.000 1.022 152 S CB 1.136 64.344 63.200 0.013 0.000 0.940 152 S HN -0.206 8.116 8.310 0.020 0.000 0.525 153 A N 1.453 124.275 122.820 0.003 0.000 2.483 153 A HA -0.072 nan 4.320 nan 0.000 0.238 153 A C -0.329 177.269 177.584 0.023 0.000 1.070 153 A CA 0.505 52.544 52.037 0.003 0.000 0.770 153 A CB 0.235 19.236 19.000 0.002 0.000 1.008 153 A HN 0.070 8.221 8.150 0.002 0.000 0.497 154 K N 5.086 125.507 120.400 0.035 0.000 2.292 154 K HA 0.455 nan 4.320 nan 0.000 0.270 154 K C -0.759 175.889 176.600 0.080 0.000 1.062 154 K CA -3.531 52.794 56.287 0.064 0.000 0.916 154 K CB 0.201 32.755 32.500 0.090 0.000 1.166 154 K HN 0.154 8.795 8.250 0.022 -0.377 0.458 155 P HA -0.209 nan 4.420 nan 0.000 0.215 155 P C 1.110 178.482 177.300 0.120 0.000 1.157 155 P CA 2.457 65.602 63.100 0.076 0.000 0.874 155 P CB 0.227 31.959 31.700 0.054 0.000 0.790 156 G N -3.803 105.076 108.800 0.131 0.000 2.498 156 G HA2 -0.174 nan 3.960 nan 0.000 0.219 156 G HA3 -0.174 nan 3.960 nan 0.000 0.219 156 G C 0.572 175.694 174.900 0.370 0.000 1.119 156 G CA 1.181 46.396 45.100 0.191 0.000 0.766 156 G HN 0.392 8.745 8.290 0.105 0.000 0.552 157 L N -0.767 120.636 121.223 0.300 0.000 2.375 157 L HA 0.165 nan 4.340 nan 0.000 0.215 157 L C 0.976 178.004 176.870 0.263 0.000 1.108 157 L CA 0.887 55.928 54.840 0.335 0.000 0.830 157 L CB 0.263 42.465 42.059 0.237 0.000 0.959 157 L HN -0.542 7.642 8.230 0.211 0.173 0.457 158 Q N -0.317 119.602 119.800 0.198 0.000 2.135 158 Q HA -0.391 nan 4.340 nan 0.000 0.204 158 Q C 1.790 177.895 176.000 0.176 0.000 0.981 158 Q CA 3.419 59.306 55.803 0.141 0.000 0.856 158 Q CB -0.782 28.015 28.738 0.097 0.000 0.902 158 Q HN -0.443 7.830 8.270 0.186 0.108 0.425 159 K N -1.819 118.747 120.400 0.278 0.000 2.063 159 K HA -0.303 nan 4.320 nan 0.000 0.208 159 K C 2.102 178.919 176.600 0.362 0.000 1.048 159 K CA 3.192 59.673 56.287 0.323 0.000 0.928 159 K CB -0.506 32.257 32.500 0.438 0.000 0.713 159 K HN -0.056 8.390 8.250 0.326 0.000 0.442 160 V N -0.699 119.410 119.914 0.325 0.000 2.295 160 V HA -0.294 nan 4.120 nan 0.000 0.246 160 V C 2.750 178.787 176.094 -0.095 0.000 1.049 160 V CA 3.602 65.929 62.300 0.044 0.000 1.024 160 V CB -0.469 31.407 31.823 0.088 0.000 0.648 160 V HN -0.590 7.824 8.190 0.383 0.006 0.447 161 V N -0.051 119.866 119.914 0.005 0.000 2.392 161 V HA -0.460 nan 4.120 nan 0.000 0.249 161 V C 2.432 178.483 176.094 -0.071 0.000 1.059 161 V CA 3.879 66.150 62.300 -0.048 0.000 1.051 161 V CB -1.028 30.791 31.823 -0.007 0.000 0.658 161 V HN -0.151 8.034 8.190 0.098 0.064 0.455 162 D N -1.502 118.894 120.400 -0.007 0.000 2.264 162 D HA -0.125 nan 4.640 nan 0.000 0.208 162 D C 1.694 177.977 176.300 -0.028 0.000 0.966 162 D CA 3.020 57.018 54.000 -0.004 0.000 0.864 162 D CB -0.078 40.746 40.800 0.041 0.000 0.933 162 D HN 0.202 8.585 8.370 0.046 0.015 0.499 163 V N -1.166 118.716 119.914 -0.053 0.000 3.608 163 V HA 0.036 nan 4.120 nan 0.000 0.269 163 V C 0.968 176.944 176.094 -0.197 0.000 1.245 163 V CA 0.101 62.350 62.300 -0.085 0.000 1.138 163 V CB -0.076 31.728 31.823 -0.033 0.000 0.841 163 V HN -0.626 7.391 8.190 -0.055 0.140 0.451 164 L N -0.082 120.977 121.223 -0.273 0.000 2.187 164 L HA -0.431 nan 4.340 nan 0.000 0.213 164 L C 1.997 178.742 176.870 -0.208 0.000 1.100 164 L CA 2.915 57.552 54.840 -0.339 0.000 0.765 164 L CB -1.044 40.773 42.059 -0.405 0.000 0.904 164 L HN -0.717 7.316 8.230 -0.252 0.046 0.437 165 D N -1.394 118.922 120.400 -0.140 0.000 2.149 165 D HA -0.246 nan 4.640 nan 0.000 0.198 165 D C 2.071 178.321 176.300 -0.083 0.000 0.990 165 D CA 3.248 57.192 54.000 -0.094 0.000 0.839 165 D CB -0.524 40.237 40.800 -0.065 0.000 0.948 165 D HN 0.260 8.521 8.370 -0.133 0.030 0.460 166 S N -2.539 113.108 115.700 -0.087 0.000 2.562 166 S HA -0.101 nan 4.470 nan 0.000 0.221 166 S C 0.675 175.228 174.600 -0.079 0.000 0.975 166 S CA 1.746 59.905 58.200 -0.069 0.000 0.918 166 S CB 0.519 63.687 63.200 -0.054 0.000 0.772 166 S HN -0.240 7.991 8.310 -0.100 0.020 0.531 167 I N -5.927 114.577 120.570 -0.110 0.000 3.176 167 I HA 0.418 nan 4.170 nan 0.000 0.339 167 I C -0.464 175.598 176.117 -0.091 0.000 1.505 167 I CA -1.536 59.702 61.300 -0.102 0.000 0.969 167 I CB 0.147 38.066 38.000 -0.134 0.000 1.636 167 I HN -0.660 7.301 8.210 -0.137 0.167 0.523 168 K N 1.158 121.512 120.400 -0.076 0.000 2.103 168 K HA -0.323 nan 4.320 nan 0.000 0.207 168 K C -0.908 175.671 176.600 -0.034 0.000 1.048 168 K CA 2.787 59.038 56.287 -0.060 0.000 0.930 168 K CB 0.582 33.053 32.500 -0.048 0.000 0.716 168 K HN -0.198 7.948 8.250 -0.071 0.060 0.444 169 T N -8.858 105.680 114.554 -0.027 0.000 2.950 169 T HA 0.354 nan 4.350 nan 0.000 0.288 169 T C -0.821 173.871 174.700 -0.013 0.000 1.035 169 T CA -3.342 58.750 62.100 -0.013 0.000 1.028 169 T CB 3.040 71.902 68.868 -0.011 0.000 1.109 169 T HN -0.928 7.273 8.240 -0.034 0.019 0.514 170 K N 2.050 122.444 120.400 -0.009 0.000 2.484 170 K HA -0.514 nan 4.320 nan 0.000 0.280 170 K C 1.308 177.891 176.600 -0.029 0.000 1.013 170 K CA 1.322 57.594 56.287 -0.024 0.000 1.029 170 K CB 0.145 32.618 32.500 -0.044 0.000 0.902 170 K HN 0.071 8.220 8.250 0.000 0.102 0.481 171 G N 6.653 115.435 108.800 -0.029 0.000 2.217 171 G HA2 -0.440 nan 3.960 nan 0.000 0.246 171 G HA3 -0.440 nan 3.960 nan 0.000 0.246 171 G C -0.371 174.514 174.900 -0.025 0.000 0.990 171 G CA 0.349 45.434 45.100 -0.026 0.000 0.627 171 G HN 0.775 9.049 8.290 -0.027 0.000 0.522 172 K N 2.610 122.993 120.400 -0.027 0.000 2.270 172 K HA 0.201 nan 4.320 nan 0.000 0.276 172 K C -1.369 175.207 176.600 -0.040 0.000 1.023 172 K CA -0.178 56.090 56.287 -0.033 0.000 0.955 172 K CB 0.683 33.160 32.500 -0.039 0.000 0.975 172 K HN -0.387 7.770 8.250 -0.026 0.078 0.471 173 S N -0.339 115.337 115.700 -0.041 0.000 2.618 173 S HA 0.783 nan 4.470 nan 0.000 0.277 173 S C -1.818 172.755 174.600 -0.044 0.000 1.138 173 S CA -1.634 56.537 58.200 -0.048 0.000 0.844 173 S CB 3.431 66.608 63.200 -0.039 0.000 1.127 173 S HN -0.071 8.218 8.310 -0.035 0.000 0.474 174 A N -0.763 122.030 122.820 -0.046 0.000 2.574 174 A HA 0.201 nan 4.320 nan 0.000 0.297 174 A C -2.536 175.059 177.584 0.018 0.000 1.062 174 A CA -0.454 51.573 52.037 -0.017 0.000 0.686 174 A CB 2.787 21.773 19.000 -0.024 0.000 1.285 174 A HN 0.547 8.661 8.150 -0.061 0.000 0.403 175 D N 1.212 121.634 120.400 0.037 0.000 2.424 175 D HA 0.084 nan 4.640 nan 0.000 0.244 175 D C -1.159 175.231 176.300 0.149 0.000 1.134 175 D CA 1.284 55.317 54.000 0.055 0.000 0.881 175 D CB 0.275 41.091 40.800 0.027 0.000 1.191 175 D HN 0.089 8.474 8.370 0.025 0.000 0.445 176 F N 4.490 124.391 119.950 -0.083 0.000 2.872 176 F HA 0.230 nan 4.527 nan 0.000 0.363 176 F C -1.747 174.011 175.800 -0.070 0.000 1.357 176 F CA -0.473 57.476 58.000 -0.084 0.000 1.174 176 F CB 2.178 41.088 39.000 -0.151 0.000 1.860 176 F HN 0.542 8.801 8.300 0.113 0.109 0.615 177 T N -0.453 114.017 114.554 -0.140 0.000 2.881 177 T HA 0.172 nan 4.350 nan 0.000 0.278 177 T C -0.032 174.572 174.700 -0.161 0.000 0.982 177 T CA -1.906 60.123 62.100 -0.120 0.000 0.989 177 T CB 1.929 70.762 68.868 -0.058 0.000 1.058 177 T HN -0.375 7.799 8.240 -0.110 0.000 0.529 178 N N -2.231 116.425 118.700 -0.072 0.000 2.735 178 N HA -0.513 nan 4.740 nan 0.000 0.248 178 N C -1.318 174.166 175.510 -0.043 0.000 1.083 178 N CA 1.556 54.579 53.050 -0.044 0.000 0.703 178 N CB -1.109 37.347 38.487 -0.052 0.000 1.005 178 N HN 0.392 8.747 8.380 -0.042 0.000 0.550 179 F N 1.390 121.245 119.950 -0.158 0.000 2.408 179 F HA 0.003 nan 4.527 nan 0.000 0.344 179 F C -1.871 174.021 175.800 0.153 0.000 1.112 179 F CA -0.128 57.826 58.000 -0.076 0.000 1.096 179 F CB 1.271 40.209 39.000 -0.103 0.000 1.129 179 F HN -0.204 8.119 8.300 0.068 0.019 0.486 180 D N 7.452 127.403 120.400 -0.749 0.000 2.373 180 D HA 0.328 nan 4.640 nan 0.000 0.227 180 D C -0.242 175.740 176.300 -0.531 0.000 1.091 180 D CA -4.352 49.406 54.000 -0.404 0.000 0.840 180 D CB 1.405 42.053 40.800 -0.254 0.000 1.060 180 D HN 0.137 7.865 8.370 -1.071 0.000 0.502 181 P HA -0.024 nan 4.420 nan 0.000 0.230 181 P C 1.173 178.534 177.300 0.102 0.000 1.158 181 P CA 0.888 64.053 63.100 0.108 0.000 0.769 181 P CB 0.339 32.047 31.700 0.012 0.000 0.807 182 R N -0.509 120.045 120.500 0.091 0.000 2.189 182 R HA -0.160 nan 4.340 nan 0.000 0.223 182 R C 2.400 178.717 176.300 0.029 0.000 1.092 182 R CA 2.773 58.929 56.100 0.093 0.000 0.989 182 R CB -0.498 29.837 30.300 0.059 0.000 0.876 182 R HN -0.011 8.523 8.270 0.043 -0.239 0.457 183 G N -2.394 106.396 108.800 -0.016 0.000 2.848 183 G HA2 -0.055 nan 3.960 nan 0.000 0.208 183 G HA3 -0.055 nan 3.960 nan 0.000 0.208 183 G C -0.438 174.505 174.900 0.073 0.000 1.152 183 G CA 0.704 45.810 45.100 0.010 0.000 0.789 183 G HN -0.481 7.720 8.290 -0.085 0.037 0.531 184 L N -2.245 119.026 121.223 0.080 0.000 2.693 184 L HA 0.182 nan 4.340 nan 0.000 0.235 184 L C -0.356 176.546 176.870 0.053 0.000 1.127 184 L CA -0.816 54.078 54.840 0.090 0.000 0.914 184 L CB 0.351 42.439 42.059 0.047 0.000 1.193 184 L HN -0.541 7.546 8.230 0.067 0.183 0.502 185 L N -0.268 120.978 121.223 0.039 0.000 2.334 185 L HA 0.422 nan 4.340 nan 0.000 0.277 185 L C -1.227 175.647 176.870 0.006 0.000 1.075 185 L CA -2.379 52.469 54.840 0.013 0.000 0.804 185 L CB -0.363 41.691 42.059 -0.010 0.000 1.174 185 L HN -0.623 7.579 8.230 0.042 0.053 0.438 186 P HA 0.091 nan 4.420 nan 0.000 0.277 186 P C -1.044 176.242 177.300 -0.024 0.000 1.276 186 P CA -0.809 62.286 63.100 -0.009 0.000 0.788 186 P CB 0.644 32.334 31.700 -0.017 0.000 1.114 187 E N -2.226 117.957 120.200 -0.027 0.000 2.107 187 E HA -0.168 nan 4.350 nan 0.000 0.191 187 E C 0.065 176.636 176.600 -0.050 0.000 0.982 187 E CA 1.499 57.878 56.400 -0.034 0.000 0.809 187 E CB 0.421 30.102 29.700 -0.031 0.000 0.756 187 E HN 0.017 8.675 8.360 -0.023 -0.311 0.459 188 S N -1.360 114.300 115.700 -0.065 0.000 2.578 188 S HA 0.071 nan 4.470 nan 0.000 0.283 188 S C -0.055 174.497 174.600 -0.080 0.000 1.195 188 S CA -1.122 57.027 58.200 -0.085 0.000 1.050 188 S CB 0.978 64.102 63.200 -0.128 0.000 1.012 188 S HN -0.483 8.050 8.310 -0.065 -0.262 0.511 189 L N 3.789 124.975 121.223 -0.061 0.000 2.818 189 L HA 0.228 nan 4.340 nan 0.000 0.243 189 L C -0.281 176.625 176.870 0.060 0.000 1.185 189 L CA -1.327 53.503 54.840 -0.017 0.000 0.988 189 L CB -0.164 41.885 42.059 -0.016 0.000 1.292 189 L HN 0.315 8.509 8.230 -0.060 0.000 0.519 190 D N -0.319 120.037 120.400 -0.073 0.000 2.423 190 D HA 0.049 nan 4.640 nan 0.000 0.238 190 D C -1.016 175.233 176.300 -0.086 0.000 1.142 190 D CA 1.917 55.829 54.000 -0.146 0.000 0.884 190 D CB 0.914 41.419 40.800 -0.492 0.000 1.199 190 D HN -0.715 7.502 8.370 -0.144 0.067 0.438 191 Y N -3.457 116.821 120.300 -0.037 0.000 2.705 191 Y HA 0.776 nan 4.550 nan 0.000 0.332 191 Y C -2.412 173.500 175.900 0.020 0.000 1.221 191 Y CA -2.028 56.043 58.100 -0.049 0.000 1.059 191 Y CB 2.797 41.261 38.460 0.007 0.000 1.298 191 Y HN 0.534 8.550 8.280 -0.441 0.000 0.459 192 W N -2.147 119.405 121.300 0.420 0.000 2.689 192 W HA 0.629 nan 4.660 nan 0.000 0.340 192 W C -1.424 175.341 176.519 0.410 0.000 1.060 192 W CA -1.385 56.139 57.345 0.298 0.000 1.218 192 W CB 3.791 33.404 29.460 0.255 0.000 1.410 192 W HN 0.648 9.069 8.180 0.582 0.108 0.528 193 T N 2.674 117.579 114.554 0.586 0.000 2.923 193 T HA 0.796 nan 4.350 nan 0.000 0.311 193 T C -2.708 172.251 174.700 0.432 0.000 1.183 193 T CA -1.074 61.296 62.100 0.450 0.000 1.020 193 T CB 2.263 71.355 68.868 0.374 0.000 1.165 193 T HN 0.724 9.272 8.240 0.514 0.000 0.482 194 Y N 0.284 120.721 120.300 0.228 0.000 2.662 194 Y HA 0.623 nan 4.550 nan 0.000 0.334 194 Y C -3.662 172.368 175.900 0.215 0.000 1.185 194 Y CA -2.365 55.846 58.100 0.185 0.000 1.074 194 Y CB 0.519 39.074 38.460 0.158 0.000 1.330 194 Y HN 0.197 8.532 8.280 0.091 0.000 0.458 195 P HA 0.417 nan 4.420 nan 0.000 0.286 195 P C -1.253 176.110 177.300 0.106 0.000 1.269 195 P CA -0.677 62.443 63.100 0.034 0.000 0.787 195 P CB 0.599 32.359 31.700 0.100 0.000 0.920 196 G N 2.207 111.067 108.800 0.100 0.000 3.003 196 G HA2 0.723 nan 3.960 nan 0.000 0.243 196 G HA3 0.723 nan 3.960 nan 0.000 0.243 196 G C -2.642 172.428 174.900 0.282 0.000 1.176 196 G CA -0.487 44.800 45.100 0.311 0.000 0.812 196 G HN 0.921 9.240 8.290 0.049 0.000 0.584 197 S N -1.783 114.160 115.700 0.404 0.000 2.794 197 S HA 0.806 nan 4.470 nan 0.000 0.299 197 S C -0.673 174.146 174.600 0.365 0.000 1.179 197 S CA -1.477 56.885 58.200 0.270 0.000 0.838 197 S CB 3.109 66.415 63.200 0.176 0.000 1.206 197 S HN 0.132 8.762 8.310 0.532 0.000 0.523 198 L N -0.801 120.532 121.223 0.184 0.000 2.452 198 L HA -0.015 nan 4.340 nan 0.000 0.267 198 L C -0.244 176.745 176.870 0.197 0.000 1.188 198 L CA 0.780 55.729 54.840 0.182 0.000 0.821 198 L CB 0.766 42.846 42.059 0.035 0.000 1.102 198 L HN -0.137 8.152 8.230 0.098 0.000 0.470 199 T N -6.955 107.757 114.554 0.264 0.000 3.107 199 T HA 0.134 nan 4.350 nan 0.000 0.249 199 T C -0.521 174.272 174.700 0.154 0.000 1.096 199 T CA 0.195 62.437 62.100 0.237 0.000 1.012 199 T CB 0.107 69.137 68.868 0.269 0.000 0.977 199 T HN 0.002 8.449 8.240 0.345 0.000 0.527 200 T N -4.023 110.453 114.554 -0.130 0.000 2.916 200 T HA 0.480 nan 4.350 nan 0.000 0.292 200 T C -3.104 170.920 174.700 -1.127 0.000 1.055 200 T CA -3.331 58.322 62.100 -0.746 0.000 1.009 200 T CB 0.908 69.421 68.868 -0.591 0.000 1.118 200 T HN -0.630 7.515 8.240 -0.077 0.049 0.497 201 P HA 0.136 nan 4.420 nan 0.000 0.266 201 P C -1.335 175.236 177.300 -1.215 0.000 1.193 201 P CA -1.524 60.403 63.100 -1.955 0.000 0.770 201 P CB -0.192 29.689 31.700 -3.032 0.000 0.836 202 P HA -0.014 nan 4.420 nan 0.000 0.247 202 P C -0.501 176.526 177.300 -0.455 0.000 1.225 202 P CA 0.043 62.704 63.100 -0.732 0.000 0.768 202 P CB 0.141 31.692 31.700 -0.250 0.000 1.020 203 L N -4.378 116.587 121.223 -0.431 0.000 3.737 203 L HA -0.432 nan 4.340 nan 0.000 0.418 203 L C -0.437 176.391 176.870 -0.069 0.000 1.216 203 L CA 0.437 55.160 54.840 -0.195 0.000 0.915 203 L CB -2.075 39.895 42.059 -0.149 0.000 1.834 203 L HN -0.329 7.418 8.230 -0.531 0.164 0.943 204 L N -3.111 118.067 121.223 -0.075 0.000 2.499 204 L HA -0.063 nan 4.340 nan 0.000 0.273 204 L C 0.962 177.831 176.870 -0.002 0.000 1.195 204 L CA 0.322 55.138 54.840 -0.040 0.000 0.882 204 L CB 0.321 42.339 42.059 -0.068 0.000 1.133 204 L HN -0.544 7.594 8.230 -0.117 0.021 0.483 205 E N 4.790 124.998 120.200 0.012 0.000 2.110 205 E HA -0.027 nan 4.350 nan 0.000 0.300 205 E C -0.985 175.622 176.600 0.012 0.000 1.278 205 E CA 0.867 57.290 56.400 0.039 0.000 1.365 205 E CB -1.555 28.176 29.700 0.051 0.000 1.283 205 E HN 0.343 8.706 8.360 0.005 0.000 0.490 206 C N -0.700 118.595 119.300 -0.008 0.000 3.255 206 C HA 0.330 nan 4.460 nan 0.000 0.282 206 C C -1.121 173.850 174.990 -0.032 0.000 1.441 206 C CA -0.724 58.274 59.018 -0.033 0.000 1.785 206 C CB 0.750 28.441 27.740 -0.083 0.000 2.583 206 C HN -0.101 8.074 8.230 -0.001 0.055 0.615 207 V N 1.431 121.316 119.914 -0.048 0.000 2.435 207 V HA 0.377 nan 4.120 nan 0.000 0.290 207 V C -1.395 174.574 176.094 -0.209 0.000 1.030 207 V CA -0.814 61.379 62.300 -0.178 0.000 0.881 207 V CB 1.676 33.275 31.823 -0.374 0.000 0.983 207 V HN -0.541 7.649 8.190 0.000 0.000 0.445 208 T N 8.476 122.870 114.554 -0.266 0.000 2.738 208 T HA 0.470 nan 4.350 nan 0.000 0.298 208 T C -1.186 173.290 174.700 -0.373 0.000 0.962 208 T CA -0.020 61.934 62.100 -0.244 0.000 0.972 208 T CB 0.063 68.799 68.868 -0.220 0.000 0.928 208 T HN 0.424 8.403 8.240 -0.261 0.105 0.474 209 W N 7.648 128.722 121.300 -0.377 0.000 2.315 209 W HA 0.363 nan 4.660 nan 0.000 0.316 209 W C -0.739 175.647 176.519 -0.221 0.000 1.211 209 W CA -0.744 56.390 57.345 -0.352 0.000 1.201 209 W CB 1.409 30.519 29.460 -0.583 0.000 1.184 209 W HN 0.593 8.642 8.180 -0.219 0.000 0.544 210 I N 4.216 124.835 120.570 0.082 0.000 2.466 210 I HA 0.361 nan 4.170 nan 0.000 0.279 210 I C -1.669 174.524 176.117 0.128 0.000 1.033 210 I CA -0.627 60.689 61.300 0.026 0.000 1.123 210 I CB 0.950 38.788 38.000 -0.270 0.000 1.237 210 I HN 0.578 8.823 8.210 0.057 0.000 0.460 211 V N 7.838 127.903 119.914 0.251 0.000 2.350 211 V HA 0.540 nan 4.120 nan 0.000 0.276 211 V C -0.460 175.792 176.094 0.263 0.000 1.028 211 V CA -1.539 60.870 62.300 0.180 0.000 0.860 211 V CB 0.334 32.239 31.823 0.136 0.000 0.990 211 V HN 0.797 9.211 8.190 0.373 0.000 0.453 212 L N 7.018 128.293 121.223 0.087 0.000 2.416 212 L HA -0.038 nan 4.340 nan 0.000 0.272 212 L C -0.093 176.810 176.870 0.055 0.000 1.161 212 L CA 0.450 55.318 54.840 0.046 0.000 0.845 212 L CB -0.499 41.552 42.059 -0.014 0.000 1.119 212 L HN 0.315 8.536 8.230 -0.015 0.000 0.464 213 K N 4.711 124.976 120.400 -0.225 0.000 2.026 213 K HA -0.245 nan 4.320 nan 0.000 0.208 213 K C 0.024 176.574 176.600 -0.083 0.000 1.048 213 K CA 1.950 57.983 56.287 -0.424 0.000 0.929 213 K CB 0.385 32.281 32.500 -1.008 0.000 0.713 213 K HN 0.184 8.265 8.250 -0.281 0.000 0.439 214 E N -0.440 119.690 120.200 -0.115 0.000 2.194 214 E HA 0.137 nan 4.350 nan 0.000 0.284 214 E C -1.905 174.707 176.600 0.021 0.000 1.035 214 E CA -3.059 53.315 56.400 -0.043 0.000 0.836 214 E CB 0.745 30.395 29.700 -0.082 0.000 1.070 214 E HN -0.087 8.170 8.360 -0.170 0.000 0.401 215 P HA 0.292 nan 4.420 nan 0.000 0.280 215 P C -1.078 176.254 177.300 0.053 0.000 1.272 215 P CA -0.839 62.285 63.100 0.039 0.000 0.819 215 P CB 1.282 32.957 31.700 -0.043 0.000 1.122 216 I N -4.951 115.662 120.570 0.071 0.000 2.607 216 I HA 0.482 nan 4.170 nan 0.000 0.305 216 I C -1.236 174.938 176.117 0.095 0.000 0.995 216 I CA -1.827 59.519 61.300 0.077 0.000 1.148 216 I CB 1.989 40.042 38.000 0.088 0.000 1.323 216 I HN 0.589 8.847 8.210 0.081 0.000 0.461 217 S N 2.050 117.797 115.700 0.079 0.000 2.549 217 S HA 0.750 nan 4.470 nan 0.000 0.297 217 S C -0.018 174.616 174.600 0.056 0.000 1.115 217 S CA -1.323 56.921 58.200 0.074 0.000 1.059 217 S CB 1.633 64.867 63.200 0.058 0.000 1.046 217 S HN -0.113 8.237 8.310 0.067 0.000 0.506 218 V N -5.107 114.826 119.914 0.032 0.000 2.962 218 V HA 0.668 nan 4.120 nan 0.000 0.313 218 V C -0.668 175.402 176.094 -0.040 0.000 1.099 218 V CA -2.802 59.490 62.300 -0.013 0.000 0.971 218 V CB 3.488 35.272 31.823 -0.064 0.000 1.028 218 V HN 0.749 8.962 8.190 0.038 0.000 0.430 219 S N 1.434 117.099 115.700 -0.059 0.000 2.614 219 S HA 0.338 nan 4.470 nan 0.000 0.265 219 S C 0.798 175.342 174.600 -0.093 0.000 1.303 219 S CA -0.165 58.000 58.200 -0.059 0.000 1.000 219 S CB 1.790 64.961 63.200 -0.048 0.000 0.935 219 S HN 0.198 8.802 8.310 -0.061 -0.330 0.551 220 S N 1.552 117.211 115.700 -0.069 0.000 2.370 220 S HA -0.357 nan 4.470 nan 0.000 0.226 220 S C 1.374 175.913 174.600 -0.102 0.000 1.033 220 S CA 3.491 61.648 58.200 -0.073 0.000 1.011 220 S CB -0.279 62.896 63.200 -0.042 0.000 0.852 220 S HN 0.810 9.091 8.310 -0.048 0.000 0.457 221 E N -0.945 119.200 120.200 -0.091 0.000 2.208 221 E HA -0.272 nan 4.350 nan 0.000 0.193 221 E C 2.075 178.586 176.600 -0.149 0.000 0.988 221 E CA 2.428 58.770 56.400 -0.097 0.000 0.828 221 E CB -1.492 28.169 29.700 -0.065 0.000 0.763 221 E HN 0.306 8.605 8.360 -0.073 0.017 0.478 222 Q N 0.181 119.868 119.800 -0.187 0.000 2.016 222 Q HA -0.208 nan 4.340 nan 0.000 0.200 222 Q C 2.625 178.293 176.000 -0.553 0.000 0.978 222 Q CA 2.707 58.342 55.803 -0.280 0.000 0.833 222 Q CB 0.142 28.735 28.738 -0.242 0.000 0.895 222 Q HN -0.667 7.387 8.270 -0.155 0.123 0.427 223 V N 0.527 120.083 119.914 -0.597 0.000 2.626 223 V HA -0.239 nan 4.120 nan 0.000 0.252 223 V C 1.565 177.377 176.094 -0.470 0.000 1.067 223 V CA 2.918 64.716 62.300 -0.837 0.000 1.081 223 V CB -0.497 31.032 31.823 -0.490 0.000 0.686 223 V HN -0.536 7.412 8.190 -0.403 0.000 0.468 224 L N -0.220 120.845 121.223 -0.263 0.000 2.083 224 L HA -0.323 nan 4.340 nan 0.000 0.209 224 L C 1.170 177.973 176.870 -0.112 0.000 1.083 224 L CA 3.021 57.783 54.840 -0.130 0.000 0.752 224 L CB -0.322 41.682 42.059 -0.091 0.000 0.899 224 L HN -0.258 7.718 8.230 -0.251 0.104 0.433 225 K N -2.966 117.345 120.400 -0.148 0.000 2.147 225 K HA -0.292 nan 4.320 nan 0.000 0.205 225 K C 3.159 179.729 176.600 -0.049 0.000 1.049 225 K CA 2.384 58.616 56.287 -0.092 0.000 0.936 225 K CB -0.770 31.673 32.500 -0.095 0.000 0.722 225 K HN -0.633 7.392 8.250 -0.206 0.101 0.446 226 F N -0.401 119.290 119.950 -0.433 0.000 2.095 226 F HA -0.266 nan 4.527 nan 0.000 0.298 226 F C 2.212 177.775 175.800 -0.394 0.000 1.104 226 F CA 1.475 59.031 58.000 -0.740 0.000 1.232 226 F CB -0.955 37.200 39.000 -1.408 0.000 0.987 226 F HN -0.879 7.214 8.300 -0.145 0.121 0.475 227 R N -4.022 116.501 120.500 0.039 0.000 2.328 227 R HA -0.233 nan 4.340 nan 0.000 0.207 227 R C 0.707 177.077 176.300 0.118 0.000 1.056 227 R CA 1.793 58.020 56.100 0.213 0.000 1.016 227 R CB -0.615 29.793 30.300 0.181 0.000 0.872 227 R HN -0.697 7.548 8.270 -0.029 0.008 0.471 228 K N -3.057 117.368 120.400 0.042 0.000 2.374 228 K HA -0.046 nan 4.320 nan 0.000 0.196 228 K C -0.311 176.287 176.600 -0.004 0.000 1.023 228 K CA -0.112 56.181 56.287 0.010 0.000 1.103 228 K CB 0.177 32.666 32.500 -0.018 0.000 0.848 228 K HN -0.721 7.351 8.250 0.009 0.184 0.528 229 L N -0.579 120.654 121.223 0.016 0.000 2.476 229 L HA 0.106 nan 4.340 nan 0.000 0.255 229 L C -0.568 176.279 176.870 -0.039 0.000 1.218 229 L CA -0.248 54.592 54.840 -0.001 0.000 0.819 229 L CB 0.614 42.724 42.059 0.085 0.000 1.119 229 L HN -0.609 7.598 8.230 0.065 0.062 0.485 230 N N -0.809 117.863 118.700 -0.046 0.000 2.269 230 N HA 0.355 nan 4.740 nan 0.000 0.304 230 N C -0.613 174.885 175.510 -0.021 0.000 1.072 230 N CA -0.544 52.479 53.050 -0.045 0.000 0.802 230 N CB 2.886 41.376 38.487 0.004 0.000 1.348 230 N HN 0.083 8.447 8.380 -0.025 0.000 0.484 231 F N 1.059 121.021 119.950 0.020 0.000 2.293 231 F HA -0.096 nan 4.527 nan 0.000 0.297 231 F C 0.410 176.168 175.800 -0.069 0.000 1.089 231 F CA 2.344 60.325 58.000 -0.032 0.000 1.377 231 F CB 0.474 39.462 39.000 -0.020 0.000 1.051 231 F HN 0.698 9.051 8.300 0.088 0.000 0.511 232 N N -2.280 116.518 118.700 0.163 0.000 2.424 232 N HA 0.016 nan 4.740 nan 0.000 0.257 232 N C -0.188 175.336 175.510 0.024 0.000 1.250 232 N CA -0.357 52.731 53.050 0.064 0.000 0.946 232 N CB 0.954 39.476 38.487 0.058 0.000 1.175 232 N HN -0.607 7.858 8.380 0.182 0.025 0.477 233 G N -3.003 105.798 108.800 0.001 0.000 2.528 233 G HA2 0.093 nan 3.960 nan 0.000 0.289 233 G HA3 0.093 nan 3.960 nan 0.000 0.289 233 G C -1.689 173.209 174.900 -0.004 0.000 1.192 233 G CA -1.582 43.513 45.100 -0.009 0.000 0.921 233 G HN -0.028 8.723 8.290 -0.003 -0.462 0.512 234 E N 0.573 120.768 120.200 -0.008 0.000 2.413 234 E HA -0.270 nan 4.350 nan 0.000 0.263 234 E C 0.845 177.442 176.600 -0.005 0.000 1.015 234 E CA 1.030 57.426 56.400 -0.007 0.000 0.916 234 E CB 0.160 29.854 29.700 -0.010 0.000 0.947 234 E HN 0.075 8.428 8.360 -0.012 0.000 0.440 235 G N 4.383 113.182 108.800 -0.003 0.000 2.205 235 G HA2 -0.478 nan 3.960 nan 0.000 0.261 235 G HA3 -0.478 nan 3.960 nan 0.000 0.261 235 G C -0.479 174.420 174.900 -0.001 0.000 0.980 235 G CA 0.150 45.249 45.100 -0.002 0.000 0.632 235 G HN 0.471 8.760 8.290 -0.002 0.000 0.533 236 E N 1.091 121.292 120.200 0.002 0.000 2.250 236 E HA 0.215 nan 4.350 nan 0.000 0.265 236 E C -2.355 174.252 176.600 0.012 0.000 1.033 236 E CA -2.825 53.578 56.400 0.004 0.000 0.888 236 E CB 0.548 30.250 29.700 0.003 0.000 1.151 236 E HN -0.488 7.788 8.360 0.002 0.085 0.412 237 P HA -0.064 nan 4.420 nan 0.000 0.267 237 P C -2.095 175.226 177.300 0.035 0.000 1.205 237 P CA 0.171 63.285 63.100 0.023 0.000 0.765 237 P CB 0.498 32.212 31.700 0.023 0.000 0.828 238 E N 3.097 123.319 120.200 0.036 0.000 2.344 238 E HA -0.139 nan 4.350 nan 0.000 0.270 238 E C -0.803 175.839 176.600 0.070 0.000 1.021 238 E CA 0.167 56.595 56.400 0.046 0.000 0.887 238 E CB 0.565 30.284 29.700 0.033 0.000 0.997 238 E HN 0.060 8.438 8.360 0.029 0.000 0.429 239 E N 7.184 127.444 120.200 0.100 0.000 2.244 239 E HA 0.320 nan 4.350 nan 0.000 0.260 239 E C -1.355 175.322 176.600 0.128 0.000 0.884 239 E CA -1.595 54.902 56.400 0.162 0.000 0.777 239 E CB 2.887 32.743 29.700 0.260 0.000 1.197 239 E HN 0.595 9.397 8.360 0.094 -0.385 0.416 240 L N 3.728 124.998 121.223 0.078 0.000 2.490 240 L HA -0.016 nan 4.340 nan 0.000 0.274 240 L C -0.089 176.627 176.870 -0.257 0.000 1.201 240 L CA -0.250 54.578 54.840 -0.020 0.000 0.869 240 L CB 0.458 42.541 42.059 0.039 0.000 1.123 240 L HN 0.583 8.873 8.230 0.101 0.000 0.484 241 M N 6.062 125.363 119.600 -0.497 0.000 2.383 241 M HA 0.081 nan 4.480 nan 0.000 0.337 241 M C -2.103 173.971 176.300 -0.377 0.000 1.422 241 M CA 0.320 54.917 55.300 -1.173 0.000 1.333 241 M CB -0.821 31.348 32.600 -0.718 0.000 1.488 241 M HN 0.453 8.492 8.290 -0.240 0.107 0.454 242 V N -2.000 117.732 119.914 -0.302 0.000 3.114 242 V HA 0.567 nan 4.120 nan 0.000 0.308 242 V C -1.045 175.039 176.094 -0.017 0.000 1.168 242 V CA -1.829 60.451 62.300 -0.033 0.000 1.015 242 V CB 3.245 35.171 31.823 0.171 0.000 1.050 242 V HN -0.372 7.633 8.190 -0.308 0.000 0.433 243 D N -0.211 120.201 120.400 0.020 0.000 2.723 243 D HA -0.317 nan 4.640 nan 0.000 0.236 243 D C -0.397 175.700 176.300 -0.337 0.000 1.138 243 D CA 1.413 55.439 54.000 0.043 0.000 0.676 243 D CB -1.656 39.156 40.800 0.019 0.000 1.069 243 D HN 0.353 8.760 8.370 0.062 0.000 0.430 244 N N -2.434 116.006 118.700 -0.434 0.000 3.052 244 N HA 0.129 nan 4.740 nan 0.000 0.302 244 N C -1.371 173.832 175.510 -0.511 0.000 1.332 244 N CA -1.473 50.935 53.050 -1.070 0.000 1.129 244 N CB -1.708 36.349 38.487 -0.718 0.000 1.436 244 N HN -0.271 7.865 8.380 -0.406 0.000 0.536 245 W N -4.989 116.159 121.300 -0.253 0.000 2.864 245 W HA 0.511 nan 4.660 nan 0.000 0.343 245 W C -1.843 174.816 176.519 0.234 0.000 1.109 245 W CA -2.477 54.927 57.345 0.099 0.000 1.192 245 W CB 2.206 31.713 29.460 0.077 0.000 1.426 245 W HN -0.296 7.406 8.180 -0.658 0.083 0.529 246 R N 1.796 122.580 120.500 0.474 0.000 2.407 246 R HA 0.426 nan 4.340 nan 0.000 0.303 246 R C -2.173 174.309 176.300 0.304 0.000 0.981 246 R CA -2.805 53.451 56.100 0.261 0.000 0.905 246 R CB 1.034 31.503 30.300 0.282 0.000 1.099 246 R HN -0.190 8.654 8.270 0.446 -0.306 0.459 247 P HA 0.012 nan 4.420 nan 0.000 0.269 247 P C -2.130 175.222 177.300 0.087 0.000 1.215 247 P CA 0.185 63.409 63.100 0.207 0.000 0.780 247 P CB 1.174 32.911 31.700 0.062 0.000 0.898 248 A N 2.807 125.660 122.820 0.055 0.000 2.498 248 A HA -0.015 nan 4.320 nan 0.000 0.239 248 A C -1.017 176.547 177.584 -0.034 0.000 1.068 248 A CA 0.678 52.695 52.037 -0.032 0.000 0.766 248 A CB 0.213 19.183 19.000 -0.049 0.000 1.003 248 A HN 0.252 8.459 8.150 0.096 0.000 0.497 249 Q N 2.274 122.043 119.800 -0.052 0.000 2.248 249 Q HA 0.392 nan 4.340 nan 0.000 0.263 249 Q C -2.135 173.839 176.000 -0.043 0.000 1.007 249 Q CA -3.150 52.634 55.803 -0.032 0.000 0.877 249 Q CB 0.586 29.322 28.738 -0.004 0.000 1.315 249 Q HN 0.310 8.420 8.270 -0.084 0.110 0.454 250 P HA 0.108 nan 4.420 nan 0.000 0.268 250 P C 0.390 177.671 177.300 -0.031 0.000 1.204 250 P CA -0.281 62.800 63.100 -0.033 0.000 0.768 250 P CB 1.016 32.703 31.700 -0.021 0.000 0.842 251 L N 4.377 125.571 121.223 -0.050 0.000 2.141 251 L HA -0.323 nan 4.340 nan 0.000 0.209 251 L C 0.790 177.657 176.870 -0.005 0.000 1.094 251 L CA 1.993 56.803 54.840 -0.050 0.000 0.763 251 L CB -0.025 41.986 42.059 -0.080 0.000 0.908 251 L HN 0.260 8.456 8.230 -0.058 0.000 0.437 252 K N -4.188 116.209 120.400 -0.004 0.000 1.844 252 K HA -0.497 nan 4.320 nan 0.000 0.160 252 K C 1.197 177.807 176.600 0.017 0.000 1.448 252 K CA 1.822 58.114 56.287 0.009 0.000 0.446 252 K CB -1.681 30.831 32.500 0.021 0.000 0.635 252 K HN -0.191 8.031 8.250 -0.015 0.018 0.848 253 N N 3.832 122.549 118.700 0.029 0.000 3.259 253 N HA 0.044 nan 4.740 nan 0.000 0.308 253 N C -1.262 174.278 175.510 0.049 0.000 1.334 253 N CA 0.006 53.076 53.050 0.033 0.000 1.202 253 N CB -0.524 37.982 38.487 0.032 0.000 1.485 253 N HN 0.192 8.591 8.380 0.033 0.000 0.549 254 R N -0.517 120.013 120.500 0.050 0.000 2.725 254 R HA 0.147 nan 4.340 nan 0.000 0.277 254 R C -2.206 174.129 176.300 0.057 0.000 0.987 254 R CA -0.888 55.259 56.100 0.078 0.000 0.901 254 R CB 3.208 33.581 30.300 0.122 0.000 1.207 254 R HN -0.597 7.623 8.270 0.033 0.070 0.463 255 Q N 1.819 121.666 119.800 0.079 0.000 2.375 255 Q HA 0.182 nan 4.340 nan 0.000 0.271 255 Q C -1.417 174.645 176.000 0.102 0.000 1.074 255 Q CA -1.422 54.418 55.803 0.061 0.000 0.808 255 Q CB 3.011 31.779 28.738 0.051 0.000 1.327 255 Q HN 0.246 8.579 8.270 0.106 0.000 0.441 256 I N 5.048 125.662 120.570 0.074 0.000 2.342 256 I HA 0.106 nan 4.170 nan 0.000 0.291 256 I C -1.130 175.075 176.117 0.147 0.000 1.010 256 I CA -0.521 60.858 61.300 0.132 0.000 1.308 256 I CB 0.891 38.906 38.000 0.024 0.000 1.400 256 I HN 0.386 8.614 8.210 0.030 0.000 0.488 257 K N 6.608 127.124 120.400 0.194 0.000 2.138 257 K HA 0.683 nan 4.320 nan 0.000 0.263 257 K C -1.833 174.855 176.600 0.147 0.000 0.965 257 K CA -1.714 54.649 56.287 0.126 0.000 0.868 257 K CB 2.155 34.705 32.500 0.084 0.000 1.083 257 K HN 0.415 8.816 8.250 0.252 0.000 0.443 258 A N 2.241 125.061 122.820 0.000 0.000 2.340 258 A HA 0.744 nan 4.320 nan 0.000 0.331 258 A C -0.079 177.319 177.584 -0.310 0.000 1.140 258 A CA -2.200 49.682 52.037 -0.257 0.000 0.801 258 A CB 2.370 21.029 19.000 -0.569 0.000 1.234 258 A HN 0.820 8.845 8.150 -0.022 0.113 0.469 259 S N 0.930 116.344 115.700 -0.476 0.000 2.575 259 S HA 0.079 nan 4.470 nan 0.000 0.215 259 S C -0.586 174.037 174.600 0.038 0.000 0.966 259 S CA 1.106 59.101 58.200 -0.342 0.000 0.911 259 S CB 0.790 63.456 63.200 -0.890 0.000 0.780 259 S HN 0.352 8.315 8.310 -0.579 0.000 0.514 260 F N -2.973 116.933 119.950 -0.075 0.000 2.613 260 F HA 0.384 nan 4.527 nan 0.000 0.314 260 F C -2.038 173.571 175.800 -0.318 0.000 1.075 260 F CA -2.027 55.860 58.000 -0.188 0.000 0.945 260 F CB 2.259 41.106 39.000 -0.255 0.000 1.310 260 F HN -0.911 6.851 8.300 -0.769 0.077 0.467 261 K N 0.000 120.107 120.400 -0.488 0.000 2.780 261 K HA 0.000 nan 4.320 nan 0.000 0.191 261 K CA 0.000 55.974 56.287 -0.522 0.000 0.838 261 K CB 0.000 31.954 32.500 -0.910 0.000 1.064 261 K HN 0.000 8.042 8.250 -0.346 0.000 0.543