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 218l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA ANLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.646 176.300 -1.090 0.000 1.140 1 M CA 0.000 54.786 55.300 -0.856 0.000 0.988 1 M CB 0.000 31.860 32.600 -1.233 0.000 1.302 2 N N 1.092 119.240 118.700 -0.920 0.000 2.972 2 N HA 0.516 5.257 4.740 0.002 0.000 0.262 2 N C 0.117 175.356 175.510 -0.453 0.000 1.478 2 N CA -0.872 51.838 53.050 -0.566 0.000 0.841 2 N CB 0.763 39.145 38.487 -0.174 0.000 1.512 2 N HN 0.620 nan 8.380 nan 0.000 0.548 3 I N -0.818 119.727 120.570 -0.042 0.000 2.394 3 I HA -0.007 4.164 4.170 0.002 0.000 0.251 3 I C 1.489 177.646 176.117 0.066 0.000 1.136 3 I CA 0.988 62.333 61.300 0.075 0.000 1.425 3 I CB -0.175 37.948 38.000 0.205 0.000 1.079 3 I HN 0.509 nan 8.210 nan 0.000 0.425 4 F N 1.831 121.745 119.950 -0.060 0.000 2.102 4 F HA -0.211 4.318 4.527 0.002 0.000 0.298 4 F C 2.396 177.971 175.800 -0.375 0.000 1.105 4 F CA 1.817 59.635 58.000 -0.303 0.000 1.239 4 F CB -0.488 38.396 39.000 -0.193 0.000 0.991 4 F HN 0.084 nan 8.300 nan 0.000 0.474 5 E N 0.201 120.200 120.200 -0.336 0.000 2.058 5 E HA -0.291 4.060 4.350 0.002 0.000 0.194 5 E C 2.409 178.768 176.600 -0.401 0.000 0.997 5 E CA 1.592 57.747 56.400 -0.408 0.000 0.801 5 E CB -0.871 28.649 29.700 -0.300 0.000 0.746 5 E HN 0.517 nan 8.360 nan 0.000 0.450 6 M N 0.066 119.408 119.600 -0.429 0.000 2.108 6 M HA -0.186 4.296 4.480 0.002 0.000 0.261 6 M C 1.748 177.904 176.300 -0.240 0.000 1.066 6 M CA 1.381 56.405 55.300 -0.459 0.000 1.107 6 M CB 0.036 32.316 32.600 -0.534 0.000 1.356 6 M HN 0.068 nan 8.290 nan 0.000 0.406 7 L N -0.060 120.982 121.223 -0.302 0.000 2.240 7 L HA -0.074 4.267 4.340 0.002 0.000 0.211 7 L C 2.411 179.102 176.870 -0.299 0.000 1.106 7 L CA 1.363 56.051 54.840 -0.253 0.000 0.793 7 L CB -1.164 40.720 42.059 -0.291 0.000 0.927 7 L HN 0.397 nan 8.230 nan 0.000 0.446 8 R N -0.359 119.844 120.500 -0.496 0.000 2.081 8 R HA -0.119 4.223 4.340 0.002 0.000 0.235 8 R C 2.260 178.437 176.300 -0.204 0.000 1.131 8 R CA 1.097 56.944 56.100 -0.422 0.000 0.960 8 R CB -0.158 29.816 30.300 -0.544 0.000 0.856 8 R HN 0.268 nan 8.270 nan 0.000 0.436 9 I N 0.890 121.381 120.570 -0.131 0.000 2.179 9 I HA -0.296 3.876 4.170 0.002 0.000 0.242 9 I C 1.563 177.701 176.117 0.035 0.000 1.088 9 I CA 1.390 62.688 61.300 -0.004 0.000 1.357 9 I CB -0.219 37.865 38.000 0.140 0.000 1.051 9 I HN 0.151 nan 8.210 nan 0.000 0.409 10 D N -0.006 120.445 120.400 0.085 0.000 2.103 10 D HA -0.174 4.468 4.640 0.002 0.000 0.199 10 D C 2.043 178.392 176.300 0.082 0.000 0.978 10 D CA 1.254 55.323 54.000 0.114 0.000 0.829 10 D CB -0.040 40.878 40.800 0.196 0.000 0.981 10 D HN 0.224 nan 8.370 nan 0.000 0.464 11 E N -0.298 119.936 120.200 0.056 0.000 2.389 11 E HA 0.281 4.632 4.350 0.002 0.000 0.199 11 E C 0.360 176.978 176.600 0.030 0.000 0.978 11 E CA 0.583 57.036 56.400 0.088 0.000 0.912 11 E CB 0.629 30.423 29.700 0.158 0.000 0.907 11 E HN 0.216 nan 8.360 nan 0.000 0.494 12 G N 0.265 109.037 108.800 -0.046 0.000 2.712 12 G HA2 -0.198 3.763 3.960 0.002 0.000 0.686 12 G HA3 -0.198 3.763 3.960 0.002 0.000 0.686 12 G C -1.118 173.721 174.900 -0.101 0.000 1.321 12 G CA -0.267 44.778 45.100 -0.091 0.000 0.813 12 G HN 0.337 nan 8.290 nan 0.000 0.599 13 L N 1.781 122.933 121.223 -0.118 0.000 2.353 13 L HA 0.717 5.059 4.340 0.002 0.000 0.270 13 L C 0.539 177.381 176.870 -0.046 0.000 1.003 13 L CA -0.908 53.892 54.840 -0.067 0.000 0.862 13 L CB 0.661 42.664 42.059 -0.094 0.000 1.221 13 L HN 0.619 nan 8.230 nan 0.000 0.430 14 R N 6.114 126.594 120.500 -0.032 0.000 2.229 14 R HA 0.326 4.667 4.340 0.002 0.000 0.328 14 R C 0.154 176.508 176.300 0.090 0.000 1.009 14 R CA -0.570 55.499 56.100 -0.051 0.000 0.864 14 R CB 1.108 31.201 30.300 -0.344 0.000 1.085 14 R HN 0.759 nan 8.270 nan 0.000 0.453 15 L N 1.277 122.540 121.223 0.067 0.000 2.627 15 L HA 0.163 4.505 4.340 0.002 0.000 0.233 15 L C 0.362 177.295 176.870 0.105 0.000 1.144 15 L CA 0.745 55.638 54.840 0.089 0.000 0.892 15 L CB -0.308 41.786 42.059 0.058 0.000 1.039 15 L HN 0.369 nan 8.230 nan 0.000 0.442 16 K N 0.521 121.002 120.400 0.136 0.000 2.422 16 K HA 0.470 4.792 4.320 0.002 0.000 0.251 16 K C -0.508 176.234 176.600 0.235 0.000 0.933 16 K CA -0.962 55.411 56.287 0.143 0.000 0.798 16 K CB 3.060 35.626 32.500 0.110 0.000 1.238 16 K HN -0.120 nan 8.250 nan 0.000 0.428 17 I N 3.594 124.279 120.570 0.191 0.000 2.826 17 I HA -0.167 4.005 4.170 0.002 0.000 0.295 17 I C -0.192 176.119 176.117 0.323 0.000 1.213 17 I CA 0.608 62.040 61.300 0.219 0.000 1.436 17 I CB -0.204 37.861 38.000 0.109 0.000 1.348 17 I HN 0.480 nan 8.210 nan 0.000 0.570 18 Y N 4.754 125.163 120.300 0.181 0.000 2.605 18 Y HA 0.672 5.223 4.550 0.002 0.000 0.343 18 Y C -0.853 175.157 175.900 0.183 0.000 1.036 18 Y CA -1.750 56.448 58.100 0.164 0.000 1.065 18 Y CB 0.744 39.269 38.460 0.108 0.000 1.288 18 Y HN 0.276 nan 8.280 nan 0.000 0.481 19 K N 2.083 122.576 120.400 0.155 0.000 2.143 19 K HA 0.208 4.529 4.320 0.002 0.000 0.272 19 K C -0.655 175.951 176.600 0.010 0.000 1.001 19 K CA -0.690 55.569 56.287 -0.047 0.000 0.915 19 K CB 0.780 33.219 32.500 -0.103 0.000 1.047 19 K HN 0.865 nan 8.250 nan 0.000 0.458 20 D N 0.094 120.454 120.400 -0.067 0.000 2.496 20 D HA 0.005 4.647 4.640 0.002 0.000 0.283 20 D C 0.790 177.108 176.300 0.031 0.000 1.214 20 D CA -0.372 53.654 54.000 0.042 0.000 1.089 20 D CB -0.271 40.552 40.800 0.040 0.000 1.141 20 D HN 0.516 nan 8.370 nan 0.000 0.580 21 T N -2.158 112.434 114.554 0.064 0.000 2.996 21 T HA -0.114 4.237 4.350 0.002 0.000 0.271 21 T C 1.081 175.760 174.700 -0.035 0.000 1.126 21 T CA 1.155 63.277 62.100 0.037 0.000 1.103 21 T CB -0.232 68.682 68.868 0.077 0.000 0.870 21 T HN 0.526 nan 8.240 nan 0.000 0.528 22 E N -0.000 120.132 120.200 -0.114 0.000 2.583 22 E HA 0.368 4.720 4.350 0.002 0.000 0.213 22 E C 1.030 177.274 176.600 -0.593 0.000 0.989 22 E CA -0.066 56.149 56.400 -0.309 0.000 0.991 22 E CB 0.592 30.132 29.700 -0.266 0.000 1.040 22 E HN 0.520 nan 8.360 nan 0.000 0.481 23 G N 1.424 109.982 108.800 -0.403 0.000 2.149 23 G HA2 -0.272 3.689 3.960 0.002 0.000 0.235 23 G HA3 -0.272 3.689 3.960 0.002 0.000 0.235 23 G C -0.457 174.134 174.900 -0.514 0.000 1.018 23 G CA 0.049 44.912 45.100 -0.396 0.000 0.728 23 G HN 0.156 nan 8.290 nan 0.000 0.508 24 Y N -0.836 119.282 120.300 -0.302 0.000 2.419 24 Y HA 0.650 5.201 4.550 0.002 0.000 0.328 24 Y C 0.707 176.322 175.900 -0.474 0.000 1.162 24 Y CA -1.712 56.149 58.100 -0.399 0.000 1.174 24 Y CB 0.684 39.013 38.460 -0.218 0.000 1.228 24 Y HN 0.176 nan 8.280 nan 0.000 0.473 25 Y N 0.824 121.167 120.300 0.072 0.000 2.442 25 Y HA 0.376 4.927 4.550 0.003 0.000 0.330 25 Y C 0.456 176.262 175.900 -0.157 0.000 1.129 25 Y CA -0.228 57.840 58.100 -0.054 0.000 1.365 25 Y CB 0.404 38.853 38.460 -0.019 0.000 1.233 25 Y HN 0.456 nan 8.280 nan 0.000 0.529 26 T N 4.642 119.092 114.554 -0.173 0.000 2.900 26 T HA 0.670 5.022 4.350 0.002 0.000 0.303 26 T C -1.164 173.368 174.700 -0.280 0.000 1.142 26 T CA -0.685 61.198 62.100 -0.362 0.000 1.007 26 T CB 1.989 70.393 68.868 -0.773 0.000 1.156 26 T HN 0.551 nan 8.240 nan 0.000 0.490 27 I N 0.126 120.729 120.570 0.055 0.000 3.095 27 I HA 0.612 4.784 4.170 0.002 0.000 0.310 27 I C 0.825 177.198 176.117 0.427 0.000 1.196 27 I CA 0.213 61.699 61.300 0.309 0.000 0.985 27 I CB 1.635 39.790 38.000 0.258 0.000 1.250 27 I HN 0.886 nan 8.210 nan 0.000 0.446 28 G N 4.816 113.856 108.800 0.399 0.000 2.596 28 G HA2 -0.297 3.664 3.960 0.002 0.000 0.304 28 G HA3 -0.297 3.664 3.960 0.002 0.000 0.304 28 G C 0.051 175.146 174.900 0.325 0.000 1.189 28 G CA 0.457 45.741 45.100 0.308 0.000 0.986 28 G HN 0.724 nan 8.290 nan 0.000 0.548 29 I N 2.648 123.420 120.570 0.336 0.000 2.318 29 I HA 0.457 4.628 4.170 0.002 0.000 0.285 29 I C 1.471 177.883 176.117 0.492 0.000 1.127 29 I CA 0.579 62.072 61.300 0.321 0.000 1.243 29 I CB 0.034 38.120 38.000 0.142 0.000 1.498 29 I HN 1.665 nan 8.210 nan 0.000 0.535 30 G N 3.234 112.302 108.800 0.448 0.000 2.249 30 G HA2 -0.349 3.612 3.960 0.002 0.000 0.273 30 G HA3 -0.349 3.612 3.960 0.002 0.000 0.273 30 G C 0.211 175.262 174.900 0.252 0.000 1.036 30 G CA 0.238 45.558 45.100 0.366 0.000 0.824 30 G HN 0.836 nan 8.290 nan 0.000 0.504 31 H N -0.385 118.800 119.070 0.192 0.000 3.067 31 H HA 0.501 5.058 4.556 0.002 0.000 0.265 31 H C 0.788 176.125 175.328 0.015 0.000 1.234 31 H CA -0.693 55.418 56.048 0.104 0.000 1.452 31 H CB 0.196 30.050 29.762 0.153 0.000 1.527 31 H HN 0.441 nan 8.280 nan 0.000 0.486 32 L N 5.518 126.486 121.223 -0.423 0.000 2.462 32 L HA 0.053 4.394 4.340 0.002 0.000 0.272 32 L C 0.002 176.604 176.870 -0.447 0.000 1.166 32 L CA 0.200 54.827 54.840 -0.355 0.000 0.880 32 L CB 0.386 42.265 42.059 -0.299 0.000 1.142 32 L HN 0.826 nan 8.230 nan 0.000 0.473 33 L N 3.354 124.457 121.223 -0.200 0.000 2.084 33 L HA 0.190 4.531 4.340 0.002 0.000 0.202 33 L C 1.001 177.832 176.870 -0.064 0.000 1.074 33 L CA 1.062 55.852 54.840 -0.083 0.000 0.757 33 L CB -0.230 41.858 42.059 0.049 0.000 0.918 33 L HN 0.831 nan 8.230 nan 0.000 0.444 34 T N -2.394 112.143 114.554 -0.029 0.000 2.786 34 T HA 0.199 4.551 4.350 0.002 0.000 0.316 34 T C -0.290 174.365 174.700 -0.075 0.000 1.503 34 T CA -0.686 61.392 62.100 -0.037 0.000 1.019 34 T CB 1.593 70.485 68.868 0.040 0.000 1.415 34 T HN -0.032 nan 8.240 nan 0.000 0.496 35 K N 0.905 121.226 120.400 -0.132 0.000 2.426 35 K HA 0.187 4.508 4.320 0.002 0.000 0.193 35 K C 0.880 177.546 176.600 0.110 0.000 1.028 35 K CA -0.023 56.162 56.287 -0.171 0.000 1.047 35 K CB 0.208 32.513 32.500 -0.326 0.000 0.821 35 K HN 0.493 nan 8.250 nan 0.000 0.513 36 S N 1.910 117.676 115.700 0.109 0.000 2.549 36 S HA 0.053 4.524 4.470 0.002 0.000 0.286 36 S C -1.670 173.061 174.600 0.218 0.000 1.314 36 S CA -1.329 56.955 58.200 0.139 0.000 1.062 36 S CB 0.752 64.016 63.200 0.107 0.000 0.865 36 S HN -0.007 nan 8.310 nan 0.000 0.498 37 P HA 0.030 nan 4.420 nan 0.000 0.229 37 P C 0.302 177.776 177.300 0.290 0.000 1.160 37 P CA 0.329 63.526 63.100 0.163 0.000 0.777 37 P CB -0.115 31.636 31.700 0.085 0.000 0.814 38 S N 0.163 116.002 115.700 0.232 0.000 2.455 38 S HA 0.107 4.578 4.470 0.002 0.000 0.278 38 S C 1.160 175.776 174.600 0.027 0.000 1.216 38 S CA -0.710 57.578 58.200 0.146 0.000 1.055 38 S CB -0.219 63.023 63.200 0.069 0.000 0.939 38 S HN -0.053 nan 8.310 nan 0.000 0.494 39 L N 5.894 127.057 121.223 -0.100 0.000 2.079 39 L HA -0.120 4.222 4.340 0.002 0.000 0.210 39 L C 1.759 178.459 176.870 -0.283 0.000 1.081 39 L CA 2.142 56.726 54.840 -0.426 0.000 0.752 39 L CB -0.663 41.220 42.059 -0.294 0.000 0.896 39 L HN 0.812 nan 8.230 nan 0.000 0.433 40 N N -0.398 118.224 118.700 -0.129 0.000 2.244 40 N HA -0.098 4.644 4.740 0.002 0.000 0.183 40 N C 1.864 177.334 175.510 -0.067 0.000 1.016 40 N CA 1.070 54.070 53.050 -0.083 0.000 0.866 40 N CB -0.312 38.149 38.487 -0.044 0.000 0.980 40 N HN 0.530 nan 8.380 nan 0.000 0.430 41 A N 1.266 124.053 122.820 -0.055 0.000 1.858 41 A HA -0.038 4.283 4.320 0.002 0.000 0.216 41 A C 2.354 179.912 177.584 -0.044 0.000 1.190 41 A CA 1.760 53.781 52.037 -0.027 0.000 0.617 41 A CB -1.194 17.811 19.000 0.007 0.000 0.827 41 A HN 0.309 nan 8.150 nan 0.000 0.443 42 A N 0.014 122.771 122.820 -0.105 0.000 1.948 42 A HA -0.222 4.100 4.320 0.002 0.000 0.220 42 A C 2.096 179.627 177.584 -0.088 0.000 1.177 42 A CA 1.978 53.940 52.037 -0.125 0.000 0.636 42 A CB -0.441 18.354 19.000 -0.342 0.000 0.815 42 A HN 0.576 nan 8.150 nan 0.000 0.449 43 K N -0.225 120.114 120.400 -0.103 0.000 2.116 43 K HA 0.002 4.324 4.320 0.002 0.000 0.203 43 K C 2.235 178.819 176.600 -0.026 0.000 1.052 43 K CA 1.218 57.471 56.287 -0.057 0.000 0.952 43 K CB -0.337 32.127 32.500 -0.061 0.000 0.729 43 K HN 0.429 nan 8.250 nan 0.000 0.446 44 S N 1.890 117.575 115.700 -0.026 0.000 2.359 44 S HA -0.144 4.327 4.470 0.002 0.000 0.224 44 S C 1.814 176.414 174.600 0.001 0.000 1.035 44 S CA 1.230 59.423 58.200 -0.011 0.000 1.018 44 S CB -0.184 63.010 63.200 -0.011 0.000 0.876 44 S HN 0.268 nan 8.310 nan 0.000 0.448 45 E N 0.893 121.096 120.200 0.004 0.000 2.097 45 E HA -0.130 4.221 4.350 0.002 0.000 0.196 45 E C 2.086 178.712 176.600 0.045 0.000 1.000 45 E CA 0.783 57.197 56.400 0.024 0.000 0.804 45 E CB -0.501 29.217 29.700 0.029 0.000 0.740 45 E HN 0.350 nan 8.360 nan 0.000 0.454 46 L N 1.420 122.667 121.223 0.041 0.000 2.109 46 L HA -0.112 4.230 4.340 0.002 0.000 0.207 46 L C 1.457 178.345 176.870 0.031 0.000 1.086 46 L CA 1.767 56.639 54.840 0.053 0.000 0.760 46 L CB -0.311 41.778 42.059 0.049 0.000 0.910 46 L HN -0.094 nan 8.230 nan 0.000 0.437 47 D N -0.596 119.814 120.400 0.017 0.000 2.149 47 D HA -0.149 4.493 4.640 0.002 0.000 0.201 47 D C 2.095 178.401 176.300 0.010 0.000 0.972 47 D CA 0.797 54.804 54.000 0.011 0.000 0.835 47 D CB -0.021 40.782 40.800 0.005 0.000 0.966 47 D HN 0.290 nan 8.370 nan 0.000 0.476 48 K N 0.561 120.968 120.400 0.012 0.000 2.074 48 K HA -0.132 4.189 4.320 0.002 0.000 0.209 48 K C 1.963 178.570 176.600 0.012 0.000 1.048 48 K CA 1.280 57.573 56.287 0.010 0.000 0.926 48 K CB -0.015 32.493 32.500 0.013 0.000 0.713 48 K HN 0.032 nan 8.250 nan 0.000 0.444 49 A N 0.997 123.830 122.820 0.020 0.000 1.897 49 A HA -0.096 4.225 4.320 0.002 0.000 0.215 49 A C 1.888 179.469 177.584 -0.004 0.000 1.181 49 A CA 1.044 53.089 52.037 0.013 0.000 0.620 49 A CB -0.244 18.770 19.000 0.024 0.000 0.821 49 A HN 0.186 nan 8.150 nan 0.000 0.443 50 I N -1.012 119.558 120.570 -0.000 0.000 2.716 50 I HA 0.065 4.237 4.170 0.002 0.000 0.259 50 I C 1.713 177.829 176.117 -0.002 0.000 1.172 50 I CA 1.314 62.611 61.300 -0.004 0.000 1.478 50 I CB -1.750 36.252 38.000 0.003 0.000 1.104 50 I HN 0.507 nan 8.210 nan 0.000 0.439 51 G N 3.013 111.813 108.800 0.001 0.000 2.212 51 G HA2 -0.274 3.688 3.960 0.002 0.000 0.255 51 G HA3 -0.274 3.688 3.960 0.002 0.000 0.255 51 G C 0.284 175.184 174.900 0.001 0.000 1.062 51 G CA 0.547 45.647 45.100 -0.000 0.000 0.815 51 G HN 0.712 nan 8.290 nan 0.000 0.497 52 R N -1.813 118.689 120.500 0.002 0.000 2.753 52 R HA 0.327 4.669 4.340 0.002 0.000 0.272 52 R C -1.396 174.906 176.300 0.004 0.000 1.034 52 R CA -0.949 55.152 56.100 0.003 0.000 0.869 52 R CB -0.038 30.263 30.300 0.003 0.000 1.264 52 R HN -0.019 nan 8.270 nan 0.000 0.481 53 N N 1.790 120.492 118.700 0.003 0.000 2.421 53 N HA 0.016 4.758 4.740 0.002 0.000 0.260 53 N C 0.294 175.808 175.510 0.006 0.000 1.173 53 N CA 0.743 53.795 53.050 0.003 0.000 0.960 53 N CB 1.606 40.094 38.487 0.002 0.000 1.273 53 N HN 0.700 nan 8.380 nan 0.000 0.497 54 T N -1.720 112.839 114.554 0.008 0.000 3.044 54 T HA 0.002 4.353 4.350 0.002 0.000 0.255 54 T C 0.838 175.545 174.700 0.012 0.000 1.073 54 T CA 0.029 62.136 62.100 0.013 0.000 1.125 54 T CB 0.202 69.081 68.868 0.019 0.000 0.908 54 T HN 0.464 nan 8.240 nan 0.000 0.480 55 N N 1.300 120.003 118.700 0.006 0.000 2.735 55 N HA -0.195 4.547 4.740 0.002 0.000 0.248 55 N C 0.952 176.467 175.510 0.007 0.000 1.083 55 N CA 1.106 54.158 53.050 0.003 0.000 0.703 55 N CB -1.587 36.904 38.487 0.005 0.000 1.005 55 N HN 1.055 nan 8.380 nan 0.000 0.550 56 G N -2.309 106.497 108.800 0.011 0.000 2.179 56 G HA2 -0.312 3.650 3.960 0.002 0.000 0.260 56 G HA3 -0.312 3.650 3.960 0.002 0.000 0.260 56 G C -0.051 174.877 174.900 0.048 0.000 0.977 56 G CA 0.489 45.603 45.100 0.023 0.000 0.641 56 G HN 0.546 nan 8.290 nan 0.000 0.533 57 V N 1.733 121.672 119.914 0.041 0.000 2.487 57 V HA 0.761 4.883 4.120 0.002 0.000 0.298 57 V C 0.438 176.559 176.094 0.045 0.000 1.028 57 V CA -0.435 61.893 62.300 0.047 0.000 0.860 57 V CB 1.584 33.429 31.823 0.036 0.000 0.991 57 V HN 0.713 nan 8.190 nan 0.000 0.427 58 I N 1.293 121.897 120.570 0.055 0.000 2.957 58 I HA 0.899 5.071 4.170 0.002 0.000 0.310 58 I C 0.403 176.547 176.117 0.046 0.000 1.063 58 I CA -0.599 60.730 61.300 0.048 0.000 1.033 58 I CB 2.464 40.499 38.000 0.058 0.000 1.230 58 I HN 0.625 nan 8.210 nan 0.000 0.447 59 T N -0.914 113.662 114.554 0.036 0.000 2.847 59 T HA 0.269 4.621 4.350 0.002 0.000 0.279 59 T C 0.785 175.511 174.700 0.043 0.000 0.984 59 T CA -0.510 61.609 62.100 0.032 0.000 0.988 59 T CB 1.521 70.401 68.868 0.020 0.000 1.040 59 T HN 0.911 nan 8.240 nan 0.000 0.528 60 K N 0.269 120.693 120.400 0.041 0.000 2.147 60 K HA -0.157 4.164 4.320 0.002 0.000 0.205 60 K C 1.381 178.005 176.600 0.040 0.000 1.049 60 K CA 1.648 57.969 56.287 0.058 0.000 0.936 60 K CB -0.306 32.229 32.500 0.059 0.000 0.722 60 K HN 0.644 nan 8.250 nan 0.000 0.446 61 D N 0.972 121.379 120.400 0.011 0.000 2.097 61 D HA -0.168 4.473 4.640 0.002 0.000 0.195 61 D C 1.683 177.978 176.300 -0.008 0.000 0.989 61 D CA 1.336 55.327 54.000 -0.015 0.000 0.827 61 D CB -0.085 40.705 40.800 -0.017 0.000 0.966 61 D HN 0.442 nan 8.370 nan 0.000 0.456 62 E N 1.104 121.310 120.200 0.010 0.000 2.110 62 E HA -0.096 4.256 4.350 0.002 0.000 0.193 62 E C 2.192 178.811 176.600 0.033 0.000 0.988 62 E CA 0.824 57.231 56.400 0.012 0.000 0.804 62 E CB -0.066 29.643 29.700 0.015 0.000 0.745 62 E HN 0.185 nan 8.360 nan 0.000 0.458 63 A N 1.619 124.480 122.820 0.069 0.000 1.972 63 A HA -0.265 4.056 4.320 0.002 0.000 0.219 63 A C 2.081 179.781 177.584 0.193 0.000 1.169 63 A CA 1.784 53.900 52.037 0.131 0.000 0.635 63 A CB -0.472 18.628 19.000 0.165 0.000 0.810 63 A HN 0.361 nan 8.150 nan 0.000 0.446 64 E N -0.005 120.257 120.200 0.103 0.000 2.158 64 E HA -0.165 4.186 4.350 0.002 0.000 0.191 64 E C 1.982 178.625 176.600 0.072 0.000 0.982 64 E CA 1.196 57.604 56.400 0.013 0.000 0.823 64 E CB -0.208 29.305 29.700 -0.313 0.000 0.766 64 E HN 0.609 nan 8.360 nan 0.000 0.468 65 K N 0.786 121.204 120.400 0.029 0.000 2.057 65 K HA -0.099 4.222 4.320 0.002 0.000 0.206 65 K C 2.219 178.840 176.600 0.034 0.000 1.050 65 K CA 0.972 57.268 56.287 0.016 0.000 0.935 65 K CB -0.085 32.409 32.500 -0.010 0.000 0.715 65 K HN 0.237 nan 8.250 nan 0.000 0.439 66 L N 0.452 121.697 121.223 0.036 0.000 2.017 66 L HA -0.183 4.158 4.340 0.002 0.000 0.208 66 L C 2.510 179.440 176.870 0.100 0.000 1.073 66 L CA 1.431 56.254 54.840 -0.028 0.000 0.745 66 L CB -0.499 41.480 42.059 -0.133 0.000 0.894 66 L HN 0.245 nan 8.230 nan 0.000 0.432 67 F N 1.302 121.309 119.950 0.096 0.000 2.134 67 F HA -0.228 4.301 4.527 0.002 0.000 0.299 67 F C 2.326 178.252 175.800 0.211 0.000 1.097 67 F CA 1.581 59.722 58.000 0.234 0.000 1.264 67 F CB -0.340 38.851 39.000 0.319 0.000 1.001 67 F HN 0.110 nan 8.300 nan 0.000 0.479 68 N N 0.637 119.342 118.700 0.008 0.000 2.084 68 N HA -0.197 4.545 4.740 0.002 0.000 0.190 68 N C 1.823 177.272 175.510 -0.101 0.000 1.030 68 N CA 1.761 54.747 53.050 -0.107 0.000 0.849 68 N CB -0.638 37.841 38.487 -0.013 0.000 1.012 68 N HN 0.513 nan 8.380 nan 0.000 0.423 69 Q N 0.286 120.059 119.800 -0.045 0.000 2.096 69 Q HA -0.129 4.212 4.340 0.002 0.000 0.204 69 Q C 1.077 177.050 176.000 -0.044 0.000 0.982 69 Q CA 1.295 57.076 55.803 -0.037 0.000 0.850 69 Q CB -0.074 28.651 28.738 -0.021 0.000 0.901 69 Q HN 0.350 nan 8.270 nan 0.000 0.422 70 D N -0.163 120.217 120.400 -0.035 0.000 2.178 70 D HA -0.106 4.535 4.640 0.002 0.000 0.201 70 D C 1.895 178.169 176.300 -0.043 0.000 0.980 70 D CA 0.689 54.661 54.000 -0.047 0.000 0.842 70 D CB -0.071 40.731 40.800 0.003 0.000 0.948 70 D HN 0.037 nan 8.370 nan 0.000 0.472 71 V N 1.349 121.223 119.914 -0.067 0.000 2.307 71 V HA -0.201 3.921 4.120 0.002 0.000 0.245 71 V C 1.754 177.846 176.094 -0.002 0.000 1.045 71 V CA 1.674 63.974 62.300 0.000 0.000 1.024 71 V CB -0.319 31.365 31.823 -0.231 0.000 0.651 71 V HN 0.068 nan 8.190 nan 0.000 0.449 72 D N 0.421 120.797 120.400 -0.040 0.000 2.149 72 D HA -0.140 4.502 4.640 0.002 0.000 0.198 72 D C 2.168 178.446 176.300 -0.037 0.000 0.990 72 D CA 1.580 55.563 54.000 -0.028 0.000 0.839 72 D CB -0.315 40.468 40.800 -0.028 0.000 0.948 72 D HN 0.456 nan 8.370 nan 0.000 0.460 73 A N 0.928 123.721 122.820 -0.045 0.000 1.898 73 A HA -0.011 4.310 4.320 0.002 0.000 0.216 73 A C 2.314 179.857 177.584 -0.069 0.000 1.181 73 A CA 2.064 54.066 52.037 -0.058 0.000 0.620 73 A CB -0.651 18.309 19.000 -0.067 0.000 0.819 73 A HN 0.236 nan 8.150 nan 0.000 0.442 74 A N -0.556 122.230 122.820 -0.058 0.000 1.930 74 A HA 0.052 4.373 4.320 0.002 0.000 0.217 74 A C 2.222 179.763 177.584 -0.072 0.000 1.175 74 A CA 1.650 53.660 52.037 -0.046 0.000 0.627 74 A CB -0.874 18.154 19.000 0.046 0.000 0.815 74 A HN 0.345 nan 8.150 nan 0.000 0.443 75 V N 0.228 120.099 119.914 -0.072 0.000 2.233 75 V HA -0.313 3.809 4.120 0.002 0.000 0.247 75 V C 2.631 178.609 176.094 -0.192 0.000 1.050 75 V CA 2.311 64.513 62.300 -0.163 0.000 1.010 75 V CB -0.876 30.901 31.823 -0.078 0.000 0.637 75 V HN 0.535 nan 8.190 nan 0.000 0.444 76 R N 0.080 120.513 120.500 -0.111 0.000 2.115 76 R HA -0.210 4.131 4.340 0.002 0.000 0.239 76 R C 2.454 178.693 176.300 -0.101 0.000 1.133 76 R CA 1.928 57.972 56.100 -0.092 0.000 0.935 76 R CB -1.182 29.079 30.300 -0.064 0.000 0.853 76 R HN 0.615 nan 8.270 nan 0.000 0.433 77 G N 0.934 109.677 108.800 -0.095 0.000 2.422 77 G HA2 -0.238 3.723 3.960 0.002 0.000 0.218 77 G HA3 -0.238 3.723 3.960 0.002 0.000 0.218 77 G C 1.487 176.322 174.900 -0.107 0.000 1.146 77 G CA 0.608 45.655 45.100 -0.088 0.000 0.769 77 G HN 0.202 nan 8.290 nan 0.000 0.547 78 I N 0.405 120.880 120.570 -0.159 0.000 2.208 78 I HA -0.150 4.022 4.170 0.002 0.000 0.245 78 I C 2.440 178.447 176.117 -0.183 0.000 1.097 78 I CA 0.842 62.026 61.300 -0.193 0.000 1.363 78 I CB -0.051 37.739 38.000 -0.349 0.000 1.051 78 I HN 0.117 nan 8.210 nan 0.000 0.413 79 L N -0.196 120.899 121.223 -0.213 0.000 2.551 79 L HA -0.079 4.262 4.340 0.002 0.000 0.228 79 L C 2.123 178.953 176.870 -0.068 0.000 1.153 79 L CA 0.699 55.457 54.840 -0.137 0.000 0.851 79 L CB -0.387 41.591 42.059 -0.134 0.000 0.959 79 L HN 0.161 nan 8.230 nan 0.000 0.451 80 R N -0.593 119.866 120.500 -0.068 0.000 2.397 80 R HA 0.101 4.443 4.340 0.002 0.000 0.241 80 R C 0.434 176.713 176.300 -0.036 0.000 0.914 80 R CA -0.128 55.945 56.100 -0.045 0.000 1.071 80 R CB 0.258 30.529 30.300 -0.048 0.000 1.116 80 R HN 0.151 nan 8.270 nan 0.000 0.524 81 N N 0.823 119.500 118.700 -0.038 0.000 2.457 81 N HA 0.122 4.863 4.740 0.002 0.000 0.250 81 N C 0.610 176.113 175.510 -0.010 0.000 0.982 81 N CA 0.122 53.156 53.050 -0.026 0.000 0.941 81 N CB 1.641 40.110 38.487 -0.029 0.000 1.120 81 N HN 0.005 nan 8.380 nan 0.000 0.505 82 A N 5.530 128.345 122.820 -0.009 0.000 1.882 82 A HA -0.267 4.055 4.320 0.002 0.000 0.220 82 A C 1.997 179.585 177.584 0.006 0.000 1.253 82 A CA 1.829 53.864 52.037 -0.003 0.000 0.664 82 A CB -0.459 18.535 19.000 -0.009 0.000 0.838 82 A HN 0.822 nan 8.150 nan 0.000 0.460 83 K N -0.749 119.653 120.400 0.003 0.000 2.002 83 K HA -0.052 4.269 4.320 0.002 0.000 0.209 83 K C 2.033 178.652 176.600 0.032 0.000 1.048 83 K CA 1.598 57.891 56.287 0.010 0.000 0.930 83 K CB -0.393 32.106 32.500 -0.002 0.000 0.714 83 K HN 0.522 nan 8.250 nan 0.000 0.438 84 L N 1.075 122.318 121.223 0.035 0.000 2.068 84 L HA -0.109 4.233 4.340 0.002 0.000 0.204 84 L C 2.653 179.583 176.870 0.101 0.000 1.076 84 L CA 0.916 55.797 54.840 0.068 0.000 0.753 84 L CB -0.561 41.524 42.059 0.044 0.000 0.910 84 L HN 0.207 nan 8.230 nan 0.000 0.439 85 K N 0.601 121.037 120.400 0.060 0.000 2.052 85 K HA -0.234 4.088 4.320 0.002 0.000 0.215 85 K C -0.407 176.285 176.600 0.153 0.000 1.053 85 K CA 2.338 58.672 56.287 0.079 0.000 0.934 85 K CB -1.147 31.373 32.500 0.034 0.000 0.717 85 K HN 0.189 nan 8.250 nan 0.000 0.450 86 P HA -0.143 nan 4.420 nan 0.000 0.211 86 P C 1.758 179.129 177.300 0.118 0.000 1.179 86 P CA 1.375 64.533 63.100 0.097 0.000 0.910 86 P CB -0.255 31.483 31.700 0.063 0.000 0.785 87 V N -0.952 119.035 119.914 0.121 0.000 2.277 87 V HA -0.314 3.808 4.120 0.002 0.000 0.253 87 V C 2.518 178.705 176.094 0.155 0.000 1.067 87 V CA 2.301 64.678 62.300 0.129 0.000 1.047 87 V CB -1.756 30.155 31.823 0.148 0.000 0.649 87 V HN 0.013 nan 8.190 nan 0.000 0.447 88 Y N 1.185 121.527 120.300 0.070 0.000 2.128 88 Y HA -0.266 4.285 4.550 0.002 0.000 0.284 88 Y C 2.446 178.375 175.900 0.049 0.000 1.154 88 Y CA 2.121 60.261 58.100 0.067 0.000 1.149 88 Y CB -0.491 38.003 38.460 0.056 0.000 0.976 88 Y HN 0.272 nan 8.280 nan 0.000 0.505 89 D N -0.451 120.050 120.400 0.169 0.000 2.133 89 D HA -0.237 4.404 4.640 0.002 0.000 0.192 89 D C 2.441 178.725 176.300 -0.027 0.000 1.001 89 D CA 1.874 55.923 54.000 0.082 0.000 0.844 89 D CB -0.510 40.347 40.800 0.095 0.000 0.944 89 D HN 0.538 nan 8.370 nan 0.000 0.447 90 S N 0.437 116.130 115.700 -0.011 0.000 2.361 90 S HA -0.133 4.338 4.470 0.002 0.000 0.214 90 S C 1.345 175.904 174.600 -0.069 0.000 1.034 90 S CA 0.199 58.387 58.200 -0.019 0.000 1.025 90 S CB -1.028 62.183 63.200 0.018 0.000 0.996 90 S HN 0.291 nan 8.310 nan 0.000 0.422 91 L N 3.614 124.785 121.223 -0.088 0.000 2.715 91 L HA -0.076 4.265 4.340 0.002 0.000 0.317 91 L C 0.821 177.593 176.870 -0.165 0.000 1.263 91 L CA 0.439 55.209 54.840 -0.117 0.000 0.860 91 L CB -0.335 41.641 42.059 -0.138 0.000 1.103 91 L HN 0.649 nan 8.230 nan 0.000 0.522 92 D N 1.950 122.267 120.400 -0.138 0.000 2.451 92 D HA 0.253 4.895 4.640 0.002 0.000 0.259 92 D C 0.829 177.027 176.300 -0.169 0.000 1.201 92 D CA -0.026 53.893 54.000 -0.134 0.000 1.028 92 D CB 1.160 41.893 40.800 -0.112 0.000 1.095 92 D HN 0.536 nan 8.370 nan 0.000 0.539 93 A N 0.342 123.089 122.820 -0.123 0.000 1.892 93 A HA -0.161 4.160 4.320 0.002 0.000 0.218 93 A C 2.375 179.872 177.584 -0.147 0.000 1.188 93 A CA 2.053 54.036 52.037 -0.090 0.000 0.631 93 A CB -1.088 17.905 19.000 -0.012 0.000 0.822 93 A HN 0.425 nan 8.150 nan 0.000 0.447 94 V N -0.252 119.508 119.914 -0.256 0.000 2.343 94 V HA -0.247 3.874 4.120 0.002 0.000 0.247 94 V C 2.587 178.356 176.094 -0.542 0.000 1.051 94 V CA 2.225 64.196 62.300 -0.547 0.000 1.036 94 V CB -0.812 30.534 31.823 -0.795 0.000 0.654 94 V HN 0.521 nan 8.190 nan 0.000 0.451 95 R N -0.539 119.708 120.500 -0.421 0.000 2.148 95 R HA -0.013 4.328 4.340 0.002 0.000 0.223 95 R C 2.525 178.524 176.300 -0.501 0.000 1.088 95 R CA 0.722 56.514 56.100 -0.513 0.000 0.985 95 R CB -0.232 29.893 30.300 -0.291 0.000 0.880 95 R HN 0.460 nan 8.270 nan 0.000 0.451 96 R N 0.521 120.843 120.500 -0.296 0.000 2.073 96 R HA -0.103 4.238 4.340 0.002 0.000 0.234 96 R C 2.336 178.588 176.300 -0.079 0.000 1.134 96 R CA 1.549 57.549 56.100 -0.167 0.000 0.952 96 R CB -0.378 29.798 30.300 -0.207 0.000 0.850 96 R HN 0.180 nan 8.270 nan 0.000 0.433 97 A N 1.053 123.805 122.820 -0.114 0.000 1.917 97 A HA -0.212 4.110 4.320 0.002 0.000 0.219 97 A C 2.333 179.865 177.584 -0.087 0.000 1.182 97 A CA 1.959 53.982 52.037 -0.023 0.000 0.633 97 A CB -0.748 18.302 19.000 0.084 0.000 0.819 97 A HN 0.451 nan 8.150 nan 0.000 0.448 98 A N -0.994 121.634 122.820 -0.320 0.000 1.969 98 A HA 0.053 4.374 4.320 0.002 0.000 0.218 98 A C 2.137 179.662 177.584 -0.097 0.000 1.169 98 A CA 1.628 53.453 52.037 -0.354 0.000 0.635 98 A CB -0.455 18.031 19.000 -0.856 0.000 0.810 98 A HN 0.703 nan 8.150 nan 0.000 0.445 99 L N -0.455 120.722 121.223 -0.075 0.000 2.095 99 L HA 0.088 4.429 4.340 0.002 0.000 0.204 99 L C 2.126 179.134 176.870 0.230 0.000 1.080 99 L CA 1.344 56.372 54.840 0.312 0.000 0.759 99 L CB -0.270 42.020 42.059 0.385 0.000 0.914 99 L HN 0.378 nan 8.230 nan 0.000 0.439 100 I N 0.171 120.852 120.570 0.184 0.000 2.286 100 I HA -0.276 3.895 4.170 0.002 0.000 0.248 100 I C 2.253 178.510 176.117 0.234 0.000 1.115 100 I CA 1.207 62.635 61.300 0.214 0.000 1.392 100 I CB -0.603 37.509 38.000 0.188 0.000 1.065 100 I HN 0.445 nan 8.210 nan 0.000 0.418 101 N N 1.502 120.287 118.700 0.142 0.000 2.166 101 N HA -0.179 4.562 4.740 0.002 0.000 0.186 101 N C 1.879 177.510 175.510 0.202 0.000 1.019 101 N CA 1.711 54.846 53.050 0.141 0.000 0.856 101 N CB -0.061 38.497 38.487 0.118 0.000 0.993 101 N HN 0.303 nan 8.380 nan 0.000 0.426 102 M N -0.493 119.198 119.600 0.151 0.000 2.200 102 M HA -0.069 4.413 4.480 0.002 0.000 0.265 102 M C 2.172 178.488 176.300 0.026 0.000 1.066 102 M CA 0.755 56.046 55.300 -0.016 0.000 1.127 102 M CB -0.132 32.431 32.600 -0.062 0.000 1.379 102 M HN -0.073 nan 8.290 nan 0.000 0.420 103 V N 0.102 120.093 119.914 0.128 0.000 2.343 103 V HA -0.248 3.873 4.120 0.002 0.000 0.247 103 V C 2.149 178.323 176.094 0.134 0.000 1.051 103 V CA 1.847 64.214 62.300 0.111 0.000 1.036 103 V CB -0.638 31.266 31.823 0.134 0.000 0.654 103 V HN 0.247 nan 8.190 nan 0.000 0.451 104 F N 0.288 120.264 119.950 0.042 0.000 2.095 104 F HA -0.253 4.275 4.527 0.002 0.000 0.298 104 F C 2.613 178.450 175.800 0.062 0.000 1.104 104 F CA 2.344 60.386 58.000 0.070 0.000 1.232 104 F CB -0.424 38.653 39.000 0.130 0.000 0.987 104 F HN 0.158 nan 8.300 nan 0.000 0.475 105 Q N -0.167 119.778 119.800 0.242 0.000 2.378 105 Q HA -0.117 4.225 4.340 0.002 0.000 0.205 105 Q C 1.582 177.619 176.000 0.062 0.000 0.954 105 Q CA 1.478 57.379 55.803 0.162 0.000 0.901 105 Q CB 0.109 28.963 28.738 0.194 0.000 0.981 105 Q HN 0.607 nan 8.270 nan 0.000 0.483 106 M N -3.845 115.757 119.600 0.003 0.000 2.109 106 M HA 0.353 4.835 4.480 0.002 0.000 0.372 106 M C 0.326 176.617 176.300 -0.016 0.000 0.840 106 M CA 0.572 55.861 55.300 -0.019 0.000 1.128 106 M CB 1.540 34.096 32.600 -0.073 0.000 2.136 106 M HN 0.017 nan 8.290 nan 0.000 0.723 107 G N 2.380 111.171 108.800 -0.015 0.000 2.716 107 G HA2 -0.202 3.760 3.960 0.002 0.000 0.686 107 G HA3 -0.202 3.760 3.960 0.002 0.000 0.686 107 G C -0.118 174.769 174.900 -0.023 0.000 1.337 107 G CA 0.135 45.217 45.100 -0.029 0.000 0.829 107 G HN 0.565 nan 8.290 nan 0.000 0.599 108 E N -0.406 119.778 120.200 -0.028 0.000 2.169 108 E HA -0.207 4.144 4.350 0.002 0.000 0.202 108 E C 2.530 179.112 176.600 -0.030 0.000 1.016 108 E CA 2.326 58.711 56.400 -0.024 0.000 0.817 108 E CB -0.004 29.672 29.700 -0.039 0.000 0.736 108 E HN 0.598 nan 8.360 nan 0.000 0.462 109 T N -1.201 113.327 114.554 -0.043 0.000 2.852 109 T HA -0.009 4.342 4.350 0.002 0.000 0.256 109 T C 1.613 176.264 174.700 -0.082 0.000 1.038 109 T CA 0.833 62.897 62.100 -0.059 0.000 1.141 109 T CB -0.306 68.529 68.868 -0.056 0.000 0.869 109 T HN 0.373 nan 8.240 nan 0.000 0.439 110 G N 1.296 110.058 108.800 -0.064 0.000 2.459 110 G HA2 -0.193 3.768 3.960 0.002 0.000 0.217 110 G HA3 -0.193 3.768 3.960 0.002 0.000 0.217 110 G C 1.621 176.465 174.900 -0.094 0.000 1.183 110 G CA 1.094 46.147 45.100 -0.077 0.000 0.776 110 G HN 0.437 nan 8.290 nan 0.000 0.552 111 V N 1.494 121.417 119.914 0.015 0.000 2.759 111 V HA -0.030 4.091 4.120 0.002 0.000 0.256 111 V C 3.126 179.255 176.094 0.059 0.000 1.080 111 V CA 1.562 63.935 62.300 0.121 0.000 1.101 111 V CB -0.581 31.292 31.823 0.084 0.000 0.698 111 V HN 0.477 nan 8.190 nan 0.000 0.477 112 A N 0.436 123.234 122.820 -0.036 0.000 2.168 112 A HA 0.125 4.447 4.320 0.002 0.000 0.215 112 A C 2.105 179.625 177.584 -0.107 0.000 1.152 112 A CA 1.242 53.249 52.037 -0.049 0.000 0.716 112 A CB -0.466 18.502 19.000 -0.054 0.000 0.794 112 A HN 0.546 nan 8.150 nan 0.000 0.465 113 G N -2.750 105.903 108.800 -0.244 0.000 3.233 113 G HA2 0.328 4.289 3.960 0.002 0.000 0.234 113 G HA3 0.328 4.289 3.960 0.002 0.000 0.234 113 G C 0.567 175.224 174.900 -0.405 0.000 1.137 113 G CA 0.125 45.014 45.100 -0.351 0.000 0.763 113 G HN 0.355 nan 8.290 nan 0.000 0.549 114 F N 0.505 120.432 119.950 -0.038 0.000 2.724 114 F HA 0.266 4.794 4.527 0.002 0.000 0.306 114 F C 1.374 177.136 175.800 -0.063 0.000 1.100 114 F CA -0.634 57.340 58.000 -0.043 0.000 1.255 114 F CB -0.094 38.877 39.000 -0.047 0.000 1.072 114 F HN -0.201 nan 8.300 nan 0.000 0.589 115 T N 2.423 117.033 114.554 0.094 0.000 2.778 115 T HA 0.096 4.448 4.350 0.002 0.000 0.282 115 T C 0.589 175.295 174.700 0.011 0.000 0.983 115 T CA 1.268 63.390 62.100 0.036 0.000 1.193 115 T CB 0.066 68.940 68.868 0.010 0.000 0.938 115 T HN 0.457 nan 8.240 nan 0.000 0.523 116 N N 1.130 119.826 118.700 -0.007 0.000 2.449 116 N HA -0.174 4.567 4.740 0.002 0.000 0.215 116 N C 1.607 177.091 175.510 -0.043 0.000 1.659 116 N CA 1.105 54.130 53.050 -0.042 0.000 3.314 116 N CB -1.307 37.147 38.487 -0.056 0.000 1.501 116 N HN 0.315 nan 8.380 nan 0.000 1.126 117 S N 0.536 116.231 115.700 -0.007 0.000 2.387 117 S HA 0.030 4.501 4.470 0.002 0.000 0.230 117 S C 1.771 176.337 174.600 -0.056 0.000 1.035 117 S CA 1.565 59.762 58.200 -0.006 0.000 1.014 117 S CB -0.315 62.921 63.200 0.060 0.000 0.836 117 S HN 0.356 nan 8.310 nan 0.000 0.466 118 L N 0.394 121.568 121.223 -0.083 0.000 2.044 118 L HA -0.039 4.303 4.340 0.002 0.000 0.205 118 L C 2.747 179.538 176.870 -0.133 0.000 1.075 118 L CA 1.147 55.856 54.840 -0.217 0.000 0.747 118 L CB -0.439 41.474 42.059 -0.243 0.000 0.903 118 L HN 0.192 nan 8.230 nan 0.000 0.435 119 R N -0.259 120.210 120.500 -0.052 0.000 2.105 119 R HA -0.163 4.178 4.340 0.002 0.000 0.239 119 R C 2.224 178.536 176.300 0.020 0.000 1.135 119 R CA 1.618 57.714 56.100 -0.007 0.000 0.967 119 R CB -0.204 30.093 30.300 -0.004 0.000 0.861 119 R HN 0.336 nan 8.270 nan 0.000 0.442 120 M N 0.112 119.723 119.600 0.018 0.000 2.506 120 M HA -0.032 4.449 4.480 0.002 0.000 0.260 120 M C 1.848 178.204 176.300 0.093 0.000 1.104 120 M CA 0.689 56.044 55.300 0.092 0.000 1.112 120 M CB 0.176 32.830 32.600 0.091 0.000 1.401 120 M HN 0.131 nan 8.290 nan 0.000 0.473 121 L N -0.109 121.130 121.223 0.027 0.000 2.189 121 L HA -0.254 4.087 4.340 0.002 0.000 0.214 121 L C 2.158 179.069 176.870 0.068 0.000 1.097 121 L CA 1.084 55.944 54.840 0.034 0.000 0.764 121 L CB -0.467 41.578 42.059 -0.023 0.000 0.900 121 L HN 0.344 nan 8.230 nan 0.000 0.436 122 Q N -0.645 119.199 119.800 0.073 0.000 2.402 122 Q HA 0.065 4.406 4.340 0.002 0.000 0.206 122 Q C 0.268 176.314 176.000 0.076 0.000 0.919 122 Q CA 0.540 56.389 55.803 0.077 0.000 0.923 122 Q CB 0.341 29.126 28.738 0.079 0.000 1.048 122 Q HN 0.456 nan 8.270 nan 0.000 0.515 123 Q N 0.114 119.975 119.800 0.102 0.000 2.303 123 Q HA 0.190 4.531 4.340 0.002 0.000 0.257 123 Q C 0.410 176.452 176.000 0.070 0.000 0.941 123 Q CA -0.207 55.662 55.803 0.110 0.000 0.931 123 Q CB 1.113 29.982 28.738 0.217 0.000 1.215 123 Q HN 0.032 nan 8.270 nan 0.000 0.437 124 K N 1.482 121.891 120.400 0.016 0.000 2.281 124 K HA -0.155 4.166 4.320 0.002 0.000 0.203 124 K C 1.629 178.171 176.600 -0.098 0.000 1.046 124 K CA 0.750 57.021 56.287 -0.027 0.000 0.938 124 K CB 0.186 32.669 32.500 -0.029 0.000 0.737 124 K HN 0.410 nan 8.250 nan 0.000 0.458 125 R N -0.332 120.071 120.500 -0.160 0.000 2.066 125 R HA -0.119 4.223 4.340 0.002 0.000 0.232 125 R C 1.248 177.145 176.300 -0.672 0.000 1.131 125 R CA 1.557 57.389 56.100 -0.446 0.000 0.955 125 R CB -0.056 29.913 30.300 -0.550 0.000 0.851 125 R HN 0.380 nan 8.270 nan 0.000 0.432 126 W N 0.224 121.524 121.300 -0.000 0.000 2.871 126 W HA 0.031 4.691 4.660 0.000 0.000 0.340 126 W C 1.519 178.035 176.519 -0.005 0.000 1.058 126 W CA -0.144 57.200 57.345 -0.002 0.000 1.633 126 W CB 0.166 29.625 29.460 -0.002 0.000 1.067 126 W HN 0.165 nan 8.180 nan 0.000 0.554 127 D N 1.664 122.162 120.400 0.162 0.000 2.133 127 D HA -0.344 4.297 4.640 0.002 0.000 0.192 127 D C 1.563 177.914 176.300 0.085 0.000 1.001 127 D CA 2.400 56.467 54.000 0.111 0.000 0.844 127 D CB -0.901 39.940 40.800 0.068 0.000 0.944 127 D HN 0.429 nan 8.370 nan 0.000 0.447 128 E N 1.175 121.410 120.200 0.058 0.000 2.077 128 E HA -0.106 4.246 4.350 0.002 0.000 0.193 128 E C 2.128 178.763 176.600 0.059 0.000 0.989 128 E CA 1.702 58.127 56.400 0.041 0.000 0.800 128 E CB -0.656 29.052 29.700 0.014 0.000 0.746 128 E HN 0.316 nan 8.360 nan 0.000 0.452 129 A N 1.760 124.648 122.820 0.114 0.000 1.877 129 A HA 0.009 4.331 4.320 0.002 0.000 0.216 129 A C 2.504 180.145 177.584 0.095 0.000 1.186 129 A CA 1.850 53.968 52.037 0.135 0.000 0.620 129 A CB -1.301 17.866 19.000 0.277 0.000 0.822 129 A HN 0.557 nan 8.150 nan 0.000 0.443 130 A N -0.915 121.976 122.820 0.118 0.000 2.349 130 A HA 0.149 4.471 4.320 0.002 0.000 0.208 130 A C 2.056 179.648 177.584 0.012 0.000 1.268 130 A CA 1.644 53.716 52.037 0.058 0.000 0.739 130 A CB -1.421 17.614 19.000 0.058 0.000 0.756 130 A HN 1.969 nan 8.150 nan 0.000 0.519 131 A N 0.150 122.940 122.820 -0.050 0.000 2.102 131 A HA -0.465 3.856 4.320 0.002 0.000 0.274 131 A C 1.982 179.517 177.584 -0.082 0.000 2.792 131 A CA 2.534 54.528 52.037 -0.072 0.000 1.095 131 A CB -1.910 17.075 19.000 -0.026 0.000 1.426 131 A HN 0.798 nan 8.150 nan 0.000 0.697 132 N N -0.219 118.460 118.700 -0.034 0.000 2.104 132 N HA -0.133 4.608 4.740 0.002 0.000 0.190 132 N C 1.811 177.305 175.510 -0.028 0.000 1.024 132 N CA 1.899 54.943 53.050 -0.011 0.000 0.853 132 N CB -0.230 38.271 38.487 0.024 0.000 1.008 132 N HN 0.691 nan 8.380 nan 0.000 0.424 133 L N 0.870 122.052 121.223 -0.069 0.000 2.083 133 L HA -0.075 4.266 4.340 0.002 0.000 0.209 133 L C 2.628 179.350 176.870 -0.247 0.000 1.083 133 L CA 1.169 55.944 54.840 -0.110 0.000 0.752 133 L CB -0.458 41.539 42.059 -0.103 0.000 0.899 133 L HN 0.141 nan 8.230 nan 0.000 0.433 134 A N -0.387 122.165 122.820 -0.447 0.000 2.125 134 A HA -0.197 4.124 4.320 0.002 0.000 0.219 134 A C 2.225 179.533 177.584 -0.461 0.000 1.156 134 A CA 1.427 52.921 52.037 -0.905 0.000 0.671 134 A CB -0.375 18.113 19.000 -0.853 0.000 0.794 134 A HN 0.319 nan 8.150 nan 0.000 0.459 135 K N 0.576 120.864 120.400 -0.187 0.000 2.444 135 K HA 0.049 4.371 4.320 0.002 0.000 0.193 135 K C 0.610 177.230 176.600 0.033 0.000 1.024 135 K CA 0.406 56.658 56.287 -0.057 0.000 1.077 135 K CB 0.076 32.563 32.500 -0.021 0.000 0.833 135 K HN 0.613 nan 8.250 nan 0.000 0.517 136 S N -0.314 115.421 115.700 0.058 0.000 2.603 136 S HA 0.176 4.648 4.470 0.002 0.000 0.268 136 S C 1.056 175.780 174.600 0.205 0.000 1.317 136 S CA -0.698 57.625 58.200 0.204 0.000 1.012 136 S CB 1.549 64.923 63.200 0.290 0.000 0.926 136 S HN 0.113 nan 8.310 nan 0.000 0.539 137 R N -0.059 120.593 120.500 0.254 0.000 2.073 137 R HA -0.073 4.269 4.340 0.002 0.000 0.229 137 R C 1.995 178.458 176.300 0.272 0.000 1.120 137 R CA 1.385 57.618 56.100 0.221 0.000 0.967 137 R CB -0.733 29.695 30.300 0.213 0.000 0.862 137 R HN 0.909 nan 8.270 nan 0.000 0.436 138 W N 1.109 122.519 121.300 0.182 0.000 2.290 138 W HA -0.323 4.338 4.660 0.002 0.000 0.323 138 W C 2.014 178.631 176.519 0.163 0.000 1.260 138 W CA 1.730 59.174 57.345 0.164 0.000 1.266 138 W CB -1.025 28.535 29.460 0.166 0.000 1.149 138 W HN 0.142 nan 8.180 nan 0.000 0.482 139 Y N 1.421 121.542 120.300 -0.298 0.000 2.242 139 Y HA -0.225 4.327 4.550 0.003 0.000 0.291 139 Y C 2.478 178.220 175.900 -0.263 0.000 1.137 139 Y CA 2.397 60.191 58.100 -0.510 0.000 1.181 139 Y CB -0.787 37.474 38.460 -0.332 0.000 0.989 139 Y HN -0.083 nan 8.280 nan 0.000 0.527 140 N N 0.352 119.134 118.700 0.136 0.000 2.069 140 N HA -0.209 4.533 4.740 0.002 0.000 0.191 140 N C 1.670 177.189 175.510 0.015 0.000 1.031 140 N CA 2.013 55.118 53.050 0.091 0.000 0.852 140 N CB -0.393 38.160 38.487 0.109 0.000 1.018 140 N HN 0.603 nan 8.380 nan 0.000 0.423 141 Q N -0.396 119.425 119.800 0.035 0.000 2.046 141 Q HA -0.046 4.296 4.340 0.002 0.000 0.200 141 Q C 0.513 176.497 176.000 -0.026 0.000 0.975 141 Q CA 1.335 57.159 55.803 0.035 0.000 0.836 141 Q CB -0.124 28.680 28.738 0.111 0.000 0.896 141 Q HN 0.371 nan 8.270 nan 0.000 0.428 142 T N -2.502 111.987 114.554 -0.109 0.000 3.317 142 T HA 0.304 4.656 4.350 0.002 0.000 0.361 142 T C -2.630 171.821 174.700 -0.416 0.000 1.499 142 T CA -1.958 60.040 62.100 -0.169 0.000 1.529 142 T CB 1.342 70.203 68.868 -0.011 0.000 0.997 142 T HN -0.190 nan 8.240 nan 0.000 0.624 143 P HA -0.141 nan 4.420 nan 0.000 0.213 143 P C 1.232 178.102 177.300 -0.717 0.000 1.170 143 P CA 1.477 64.111 63.100 -0.777 0.000 0.898 143 P CB 0.032 31.415 31.700 -0.528 0.000 0.787 144 N N -0.189 118.272 118.700 -0.398 0.000 2.043 144 N HA -0.182 4.560 4.740 0.002 0.000 0.193 144 N C 1.840 177.203 175.510 -0.245 0.000 1.037 144 N CA 1.120 54.001 53.050 -0.282 0.000 0.851 144 N CB -1.161 37.213 38.487 -0.188 0.000 1.027 144 N HN 0.046 nan 8.380 nan 0.000 0.422 145 R N 0.671 121.066 120.500 -0.176 0.000 2.097 145 R HA -0.162 4.180 4.340 0.002 0.000 0.236 145 R C 2.133 178.395 176.300 -0.064 0.000 1.135 145 R CA 1.866 57.943 56.100 -0.039 0.000 0.934 145 R CB -0.617 29.731 30.300 0.080 0.000 0.846 145 R HN 0.333 nan 8.270 nan 0.000 0.431 146 A N 1.382 123.977 122.820 -0.374 0.000 1.873 146 A HA -0.236 4.085 4.320 0.002 0.000 0.218 146 A C 2.155 179.554 177.584 -0.308 0.000 1.193 146 A CA 1.802 53.403 52.037 -0.727 0.000 0.629 146 A CB -0.631 17.513 19.000 -1.426 0.000 0.826 146 A HN 0.319 nan 8.150 nan 0.000 0.447 147 K N -0.711 119.478 120.400 -0.351 0.000 2.063 147 K HA -0.130 4.191 4.320 0.002 0.000 0.208 147 K C 2.297 178.868 176.600 -0.048 0.000 1.048 147 K CA 1.554 57.756 56.287 -0.142 0.000 0.928 147 K CB -0.231 32.151 32.500 -0.196 0.000 0.713 147 K HN 0.470 nan 8.250 nan 0.000 0.442 148 R N 0.079 120.528 120.500 -0.085 0.000 2.115 148 R HA -0.052 4.290 4.340 0.002 0.000 0.226 148 R C 2.307 178.702 176.300 0.159 0.000 1.100 148 R CA 0.684 56.739 56.100 -0.074 0.000 0.980 148 R CB -0.139 29.962 30.300 -0.331 0.000 0.875 148 R HN -0.004 nan 8.270 nan 0.000 0.445 149 V N 1.366 121.425 119.914 0.243 0.000 2.307 149 V HA -0.240 3.881 4.120 0.002 0.000 0.245 149 V C 2.233 178.577 176.094 0.416 0.000 1.045 149 V CA 1.707 64.242 62.300 0.392 0.000 1.024 149 V CB -0.289 31.868 31.823 0.557 0.000 0.651 149 V HN 0.243 nan 8.190 nan 0.000 0.449 150 I N 0.188 120.965 120.570 0.345 0.000 2.179 150 I HA -0.247 3.924 4.170 0.002 0.000 0.242 150 I C 2.540 178.799 176.117 0.237 0.000 1.088 150 I CA 2.039 63.520 61.300 0.302 0.000 1.357 150 I CB -0.767 37.346 38.000 0.188 0.000 1.051 150 I HN 0.352 nan 8.210 nan 0.000 0.409 151 T N -0.351 114.298 114.554 0.159 0.000 2.759 151 T HA -0.172 4.179 4.350 0.002 0.000 0.269 151 T C 1.833 176.602 174.700 0.115 0.000 1.042 151 T CA 1.941 64.109 62.100 0.114 0.000 1.140 151 T CB -0.610 68.301 68.868 0.071 0.000 0.864 151 T HN 0.380 nan 8.240 nan 0.000 0.455 152 T N 1.713 116.347 114.554 0.133 0.000 2.737 152 T HA -0.007 4.345 4.350 0.002 0.000 0.265 152 T C 1.558 176.227 174.700 -0.051 0.000 1.038 152 T CA 0.817 62.921 62.100 0.006 0.000 1.144 152 T CB -0.561 68.279 68.868 -0.045 0.000 0.866 152 T HN 0.202 nan 8.240 nan 0.000 0.434 153 F N 1.661 121.614 119.950 0.006 0.000 2.065 153 F HA -0.079 4.449 4.527 0.003 0.000 0.298 153 F C 2.644 178.443 175.800 -0.001 0.000 1.112 153 F CA 1.275 59.278 58.000 0.005 0.000 1.212 153 F CB -0.322 38.709 39.000 0.051 0.000 0.975 153 F HN -0.032 nan 8.300 nan 0.000 0.476 154 R N -0.937 119.721 120.500 0.262 0.000 2.075 154 R HA -0.115 4.227 4.340 0.002 0.000 0.232 154 R C 2.236 178.585 176.300 0.081 0.000 1.126 154 R CA 1.899 58.088 56.100 0.148 0.000 0.963 154 R CB -0.552 29.811 30.300 0.106 0.000 0.858 154 R HN 0.433 nan 8.270 nan 0.000 0.435 155 T N -4.051 110.533 114.554 0.050 0.000 3.051 155 T HA 0.135 4.487 4.350 0.002 0.000 0.255 155 T C 1.475 176.150 174.700 -0.041 0.000 1.085 155 T CA 0.597 62.701 62.100 0.007 0.000 1.109 155 T CB 0.509 69.381 68.868 0.007 0.000 0.921 155 T HN 0.357 nan 8.240 nan 0.000 0.488 156 G N 1.677 110.423 108.800 -0.090 0.000 2.166 156 G HA2 -0.254 3.707 3.960 0.002 0.000 0.260 156 G HA3 -0.254 3.707 3.960 0.002 0.000 0.260 156 G C 0.298 175.051 174.900 -0.245 0.000 0.986 156 G CA 0.958 45.952 45.100 -0.177 0.000 0.683 156 G HN 1.239 nan 8.290 nan 0.000 0.527 157 T N -4.479 109.953 114.554 -0.203 0.000 2.927 157 T HA 0.598 4.949 4.350 0.002 0.000 0.286 157 T C 0.523 175.103 174.700 -0.200 0.000 1.040 157 T CA -0.385 61.597 62.100 -0.196 0.000 1.010 157 T CB 1.454 70.305 68.868 -0.029 0.000 1.177 157 T HN 0.283 nan 8.240 nan 0.000 0.546 158 W N -0.144 121.185 121.300 0.049 0.000 3.239 158 W HA 0.246 4.908 4.660 0.003 0.000 0.348 158 W C 0.956 177.554 176.519 0.132 0.000 1.183 158 W CA -0.607 56.792 57.345 0.090 0.000 1.819 158 W CB 0.273 29.758 29.460 0.041 0.000 1.091 158 W HN 0.705 nan 8.180 nan 0.000 0.629 159 D N 0.845 121.405 120.400 0.266 0.000 2.190 159 D HA -0.199 4.442 4.640 0.002 0.000 0.200 159 D C 2.162 178.551 176.300 0.149 0.000 0.992 159 D CA 1.555 55.661 54.000 0.178 0.000 0.854 159 D CB -0.465 40.396 40.800 0.101 0.000 0.936 159 D HN 0.205 nan 8.370 nan 0.000 0.462 160 A N -0.520 122.398 122.820 0.164 0.000 2.167 160 A HA -0.100 4.221 4.320 0.002 0.000 0.214 160 A C 1.503 179.018 177.584 -0.114 0.000 1.151 160 A CA 0.527 52.575 52.037 0.019 0.000 0.735 160 A CB -0.514 18.472 19.000 -0.024 0.000 0.802 160 A HN 0.217 nan 8.150 nan 0.000 0.467 161 Y N 0.587 120.961 120.300 0.123 0.000 2.490 161 Y HA 0.097 4.648 4.550 0.002 0.000 0.285 161 Y C 1.182 177.101 175.900 0.032 0.000 1.117 161 Y CA 0.495 58.649 58.100 0.089 0.000 1.262 161 Y CB 0.147 38.684 38.460 0.129 0.000 1.043 161 Y HN 0.214 nan 8.280 nan 0.000 0.553 162 K N 0.000 120.487 120.400 0.145 0.000 2.780 162 K HA 0.000 4.321 4.320 0.002 0.000 0.191 162 K CA 0.000 56.329 56.287 0.070 0.000 0.838 162 K CB 0.000 32.544 32.500 0.074 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543