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 1l13_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGRWDA YKNL 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 0.000 175.832 176.300 -0.779 0.000 1.140 1 M CA 0.000 54.818 55.300 -0.804 0.000 0.988 1 M CB 0.000 31.738 32.600 -1.437 0.000 1.302 2 N N 2.048 120.387 118.700 -0.603 0.000 2.902 2 N HA 0.493 5.232 4.740 -0.002 0.000 0.268 2 N C -0.066 175.297 175.510 -0.245 0.000 1.450 2 N CA -0.865 52.019 53.050 -0.277 0.000 0.819 2 N CB 0.431 38.884 38.487 -0.058 0.000 1.540 2 N HN 0.597 nan 8.380 nan 0.000 0.545 3 I N -0.316 120.194 120.570 -0.099 0.000 2.194 3 I HA -0.079 4.090 4.170 -0.002 0.000 0.246 3 I C 1.199 177.133 176.117 -0.305 0.000 1.093 3 I CA 1.478 62.653 61.300 -0.208 0.000 1.355 3 I CB -0.549 37.282 38.000 -0.283 0.000 1.046 3 I HN 0.617 nan 8.210 nan 0.000 0.413 4 F N 0.753 120.599 119.950 -0.173 0.000 2.146 4 F HA -0.159 4.367 4.527 -0.001 0.000 0.298 4 F C 2.505 178.329 175.800 0.040 0.000 1.096 4 F CA 1.720 59.646 58.000 -0.124 0.000 1.275 4 F CB -0.618 38.288 39.000 -0.157 0.000 1.008 4 F HN 0.110 nan 8.300 nan 0.000 0.480 5 E N -0.169 120.084 120.200 0.088 0.000 2.106 5 E HA -0.237 4.112 4.350 -0.002 0.000 0.192 5 E C 2.208 178.751 176.600 -0.094 0.000 0.984 5 E CA 1.154 57.544 56.400 -0.016 0.000 0.806 5 E CB -0.238 29.378 29.700 -0.140 0.000 0.750 5 E HN 0.407 nan 8.360 nan 0.000 0.458 6 M N 0.649 120.105 119.600 -0.239 0.000 2.067 6 M HA -0.179 4.300 4.480 -0.002 0.000 0.260 6 M C 2.078 178.301 176.300 -0.129 0.000 1.069 6 M CA 1.522 56.601 55.300 -0.368 0.000 1.117 6 M CB 0.007 32.353 32.600 -0.424 0.000 1.334 6 M HN 0.123 nan 8.290 nan 0.000 0.407 7 L N -0.148 121.031 121.223 -0.073 0.000 2.201 7 L HA -0.170 4.169 4.340 -0.002 0.000 0.212 7 L C 2.566 179.429 176.870 -0.012 0.000 1.105 7 L CA 1.173 55.984 54.840 -0.048 0.000 0.775 7 L CB -0.531 41.431 42.059 -0.162 0.000 0.913 7 L HN 0.399 nan 8.230 nan 0.000 0.440 8 R N 0.486 121.019 120.500 0.055 0.000 2.193 8 R HA -0.075 4.264 4.340 -0.002 0.000 0.213 8 R C 1.988 178.282 176.300 -0.010 0.000 1.055 8 R CA 1.143 57.217 56.100 -0.043 0.000 0.995 8 R CB -0.295 30.006 30.300 0.002 0.000 0.893 8 R HN 0.251 nan 8.270 nan 0.000 0.459 9 I N 0.961 121.562 120.570 0.051 0.000 2.233 9 I HA -0.205 3.964 4.170 -0.002 0.000 0.243 9 I C 1.353 177.533 176.117 0.106 0.000 1.093 9 I CA 1.377 62.737 61.300 0.100 0.000 1.380 9 I CB -0.180 37.948 38.000 0.213 0.000 1.067 9 I HN 0.203 nan 8.210 nan 0.000 0.413 10 D N 0.268 120.753 120.400 0.143 0.000 2.183 10 D HA -0.118 4.521 4.640 -0.002 0.000 0.203 10 D C 2.059 178.417 176.300 0.095 0.000 0.969 10 D CA 1.023 55.107 54.000 0.140 0.000 0.842 10 D CB 0.006 40.924 40.800 0.196 0.000 0.957 10 D HN 0.340 nan 8.370 nan 0.000 0.484 11 E N -0.141 120.093 120.200 0.056 0.000 2.290 11 E HA 0.238 4.587 4.350 -0.002 0.000 0.197 11 E C 1.354 177.965 176.600 0.018 0.000 0.948 11 E CA 0.555 56.999 56.400 0.072 0.000 0.895 11 E CB 0.819 30.559 29.700 0.067 0.000 0.865 11 E HN 0.180 nan 8.360 nan 0.000 0.486 12 G N 1.484 110.263 108.800 -0.036 0.000 2.725 12 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.220 12 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.220 12 G C -1.101 173.742 174.900 -0.094 0.000 1.357 12 G CA -0.184 44.875 45.100 -0.068 0.000 0.866 12 G HN 0.163 nan 8.290 nan 0.000 0.548 13 L N 0.079 121.243 121.223 -0.098 0.000 2.439 13 L HA 0.868 5.207 4.340 -0.002 0.000 0.270 13 L C -0.224 176.596 176.870 -0.083 0.000 0.972 13 L CA -0.723 54.070 54.840 -0.078 0.000 0.836 13 L CB 1.656 43.674 42.059 -0.068 0.000 1.255 13 L HN 0.786 nan 8.230 nan 0.000 0.404 14 R N 5.888 126.361 120.500 -0.046 0.000 2.538 14 R HA 0.450 4.789 4.340 -0.002 0.000 0.292 14 R C -0.191 176.156 176.300 0.079 0.000 1.008 14 R CA -0.623 55.449 56.100 -0.046 0.000 0.896 14 R CB 1.913 32.061 30.300 -0.255 0.000 1.187 14 R HN 0.756 nan 8.270 nan 0.000 0.440 15 L N 1.142 122.397 121.223 0.053 0.000 2.592 15 L HA 0.189 4.528 4.340 -0.002 0.000 0.227 15 L C 0.421 177.341 176.870 0.082 0.000 1.127 15 L CA 0.413 55.291 54.840 0.064 0.000 0.884 15 L CB -0.038 42.041 42.059 0.033 0.000 1.065 15 L HN 0.282 nan 8.230 nan 0.000 0.457 16 K N 0.709 121.177 120.400 0.114 0.000 2.259 16 K HA 0.447 4.766 4.320 -0.002 0.000 0.252 16 K C -0.302 176.419 176.600 0.201 0.000 0.936 16 K CA -0.564 55.795 56.287 0.119 0.000 0.810 16 K CB 1.488 34.040 32.500 0.087 0.000 1.143 16 K HN -0.133 nan 8.250 nan 0.000 0.427 17 I N 5.356 126.009 120.570 0.138 0.000 2.845 17 I HA -0.044 4.125 4.170 -0.002 0.000 0.296 17 I C -0.097 176.171 176.117 0.252 0.000 1.216 17 I CA 0.592 61.973 61.300 0.135 0.000 1.438 17 I CB -0.097 37.913 38.000 0.016 0.000 1.342 17 I HN 0.652 nan 8.210 nan 0.000 0.577 18 Y N 4.264 124.663 120.300 0.165 0.000 2.677 18 Y HA 0.650 5.199 4.550 -0.002 0.000 0.334 18 Y C -1.219 174.800 175.900 0.199 0.000 1.154 18 Y CA -1.559 56.639 58.100 0.164 0.000 1.070 18 Y CB 0.970 39.487 38.460 0.096 0.000 1.294 18 Y HN 0.264 nan 8.280 nan 0.000 0.475 19 K N 1.585 122.113 120.400 0.214 0.000 2.159 19 K HA 0.234 4.553 4.320 -0.002 0.000 0.266 19 K C -1.201 175.469 176.600 0.117 0.000 0.975 19 K CA -0.826 55.470 56.287 0.014 0.000 0.865 19 K CB 1.269 33.722 32.500 -0.078 0.000 1.087 19 K HN 0.665 nan 8.250 nan 0.000 0.446 20 D N 0.704 121.099 120.400 -0.008 0.000 2.341 20 D HA -0.090 4.549 4.640 -0.002 0.000 0.233 20 D C 0.969 177.282 176.300 0.022 0.000 1.270 20 D CA 0.854 54.881 54.000 0.045 0.000 0.883 20 D CB 0.582 41.356 40.800 -0.044 0.000 1.207 20 D HN 0.423 nan 8.370 nan 0.000 0.471 21 T N 0.232 114.810 114.554 0.041 0.000 2.881 21 T HA -0.131 4.218 4.350 -0.002 0.000 0.270 21 T C 1.355 176.008 174.700 -0.078 0.000 1.068 21 T CA 1.009 63.111 62.100 0.004 0.000 1.131 21 T CB -0.085 68.802 68.868 0.031 0.000 0.871 21 T HN 0.369 nan 8.240 nan 0.000 0.479 22 E N -0.282 119.826 120.200 -0.153 0.000 2.478 22 E HA 0.217 4.566 4.350 -0.002 0.000 0.194 22 E C 1.449 177.681 176.600 -0.613 0.000 1.045 22 E CA 0.177 56.357 56.400 -0.368 0.000 0.868 22 E CB 0.133 29.622 29.700 -0.351 0.000 0.885 22 E HN 0.511 nan 8.360 nan 0.000 0.505 23 G N 0.443 108.989 108.800 -0.423 0.000 2.157 23 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.239 23 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.239 23 G C -0.227 174.423 174.900 -0.416 0.000 0.982 23 G CA -0.100 44.768 45.100 -0.388 0.000 0.650 23 G HN 0.273 nan 8.290 nan 0.000 0.527 24 Y N -0.519 119.674 120.300 -0.178 0.000 2.320 24 Y HA 0.580 5.129 4.550 -0.002 0.000 0.324 24 Y C 0.978 176.738 175.900 -0.234 0.000 1.190 24 Y CA -1.365 56.603 58.100 -0.219 0.000 1.215 24 Y CB 0.777 39.166 38.460 -0.119 0.000 1.221 24 Y HN 0.153 nan 8.280 nan 0.000 0.486 25 Y N 1.788 122.141 120.300 0.090 0.000 2.569 25 Y HA 0.149 4.698 4.550 -0.002 0.000 0.332 25 Y C 0.409 176.222 175.900 -0.145 0.000 1.120 25 Y CA 0.258 58.329 58.100 -0.048 0.000 1.416 25 Y CB 0.443 38.895 38.460 -0.014 0.000 1.210 25 Y HN 0.563 nan 8.280 nan 0.000 0.528 26 T N 4.765 119.213 114.554 -0.177 0.000 2.864 26 T HA 0.664 5.013 4.350 -0.002 0.000 0.299 26 T C -1.270 173.205 174.700 -0.376 0.000 1.166 26 T CA -0.741 61.139 62.100 -0.366 0.000 1.007 26 T CB 2.175 70.621 68.868 -0.703 0.000 1.219 26 T HN 0.533 nan 8.240 nan 0.000 0.506 27 I N -0.452 120.078 120.570 -0.066 0.000 3.093 27 I HA 0.575 4.744 4.170 -0.002 0.000 0.308 27 I C 0.474 176.764 176.117 0.289 0.000 1.303 27 I CA 0.305 61.709 61.300 0.173 0.000 0.975 27 I CB 1.650 39.729 38.000 0.130 0.000 1.286 27 I HN 0.943 nan 8.210 nan 0.000 0.459 28 G N 4.501 113.470 108.800 0.281 0.000 2.531 28 G HA2 -0.271 3.689 3.960 -0.002 0.000 0.274 28 G HA3 -0.271 3.689 3.960 -0.002 0.000 0.274 28 G C -0.203 174.791 174.900 0.157 0.000 1.159 28 G CA 0.236 45.440 45.100 0.175 0.000 0.969 28 G HN 0.720 nan 8.290 nan 0.000 0.554 29 I N 2.782 123.393 120.570 0.067 0.000 2.234 29 I HA 0.475 4.644 4.170 -0.002 0.000 0.287 29 I C 1.429 177.659 176.117 0.188 0.000 1.131 29 I CA 0.962 62.218 61.300 -0.073 0.000 1.335 29 I CB 0.222 37.817 38.000 -0.675 0.000 1.511 29 I HN 1.838 nan 8.210 nan 0.000 0.588 30 G N 2.626 111.612 108.800 0.310 0.000 2.221 30 G HA2 -0.352 3.607 3.960 -0.002 0.000 0.265 30 G HA3 -0.352 3.607 3.960 -0.002 0.000 0.265 30 G C 0.182 175.231 174.900 0.249 0.000 1.041 30 G CA -0.009 45.311 45.100 0.366 0.000 0.807 30 G HN 0.730 nan 8.290 nan 0.000 0.502 31 H N -0.343 118.814 119.070 0.145 0.000 2.911 31 H HA 0.509 5.064 4.556 -0.002 0.000 0.273 31 H C 0.750 176.069 175.328 -0.014 0.000 1.157 31 H CA -0.778 55.300 56.048 0.051 0.000 1.402 31 H CB 0.283 30.095 29.762 0.083 0.000 1.463 31 H HN 0.389 nan 8.280 nan 0.000 0.475 32 L N 5.476 126.462 121.223 -0.396 0.000 2.513 32 L HA 0.043 4.382 4.340 -0.002 0.000 0.272 32 L C -0.129 176.577 176.870 -0.274 0.000 1.187 32 L CA 0.500 55.180 54.840 -0.267 0.000 0.895 32 L CB 0.297 42.209 42.059 -0.246 0.000 1.147 32 L HN 0.840 nan 8.230 nan 0.000 0.483 33 L N 3.018 124.197 121.223 -0.074 0.000 2.189 33 L HA 0.245 4.584 4.340 -0.002 0.000 0.199 33 L C 0.866 177.721 176.870 -0.025 0.000 1.074 33 L CA 0.712 55.555 54.840 0.006 0.000 0.783 33 L CB -0.075 42.024 42.059 0.066 0.000 0.955 33 L HN 0.775 nan 8.230 nan 0.000 0.460 34 T N -1.801 112.746 114.554 -0.012 0.000 2.889 34 T HA 0.239 4.588 4.350 -0.002 0.000 0.315 34 T C -0.231 174.397 174.700 -0.120 0.000 1.291 34 T CA -0.644 61.430 62.100 -0.043 0.000 1.028 34 T CB 1.688 70.574 68.868 0.030 0.000 1.235 34 T HN -0.026 nan 8.240 nan 0.000 0.491 35 K N 1.139 121.387 120.400 -0.253 0.000 2.404 35 K HA 0.182 4.501 4.320 -0.002 0.000 0.194 35 K C 0.834 177.373 176.600 -0.102 0.000 1.023 35 K CA -0.098 55.887 56.287 -0.504 0.000 1.094 35 K CB 0.406 32.491 32.500 -0.691 0.000 0.841 35 K HN 0.448 nan 8.250 nan 0.000 0.523 36 S N 1.924 117.627 115.700 0.005 0.000 2.564 36 S HA 0.123 4.592 4.470 -0.002 0.000 0.278 36 S C -1.788 172.917 174.600 0.175 0.000 1.333 36 S CA -1.405 56.844 58.200 0.080 0.000 1.048 36 S CB 0.825 64.065 63.200 0.067 0.000 0.900 36 S HN -0.050 nan 8.310 nan 0.000 0.505 37 P HA 0.083 nan 4.420 nan 0.000 0.237 37 P C -0.340 177.139 177.300 0.299 0.000 1.178 37 P CA 0.225 63.426 63.100 0.168 0.000 0.766 37 P CB -0.201 31.554 31.700 0.092 0.000 0.876 38 S N 0.401 116.247 115.700 0.243 0.000 2.475 38 S HA 0.240 4.709 4.470 -0.002 0.000 0.281 38 S C 1.039 175.670 174.600 0.051 0.000 1.198 38 S CA -0.780 57.518 58.200 0.164 0.000 1.063 38 S CB 1.208 64.446 63.200 0.064 0.000 0.972 38 S HN -0.069 nan 8.310 nan 0.000 0.486 39 L N 2.101 123.263 121.223 -0.102 0.000 2.265 39 L HA -0.141 4.198 4.340 -0.002 0.000 0.215 39 L C 1.424 178.132 176.870 -0.270 0.000 1.117 39 L CA 1.242 55.788 54.840 -0.490 0.000 0.782 39 L CB -0.426 41.481 42.059 -0.252 0.000 0.914 39 L HN 0.692 nan 8.230 nan 0.000 0.441 40 N N 0.184 118.815 118.700 -0.115 0.000 2.250 40 N HA -0.083 4.656 4.740 -0.002 0.000 0.181 40 N C 1.838 177.308 175.510 -0.067 0.000 1.017 40 N CA 1.290 54.294 53.050 -0.078 0.000 0.866 40 N CB -0.028 38.437 38.487 -0.037 0.000 0.985 40 N HN 0.333 nan 8.380 nan 0.000 0.429 41 A N 1.132 123.926 122.820 -0.043 0.000 1.933 41 A HA 0.007 4.326 4.320 -0.002 0.000 0.218 41 A C 2.348 179.908 177.584 -0.039 0.000 1.175 41 A CA 1.826 53.850 52.037 -0.021 0.000 0.628 41 A CB -0.596 18.413 19.000 0.015 0.000 0.814 41 A HN 0.316 nan 8.150 nan 0.000 0.444 42 A N -0.428 122.334 122.820 -0.097 0.000 1.898 42 A HA -0.093 4.226 4.320 -0.002 0.000 0.216 42 A C 2.074 179.595 177.584 -0.105 0.000 1.181 42 A CA 1.995 53.959 52.037 -0.121 0.000 0.620 42 A CB -0.383 18.414 19.000 -0.338 0.000 0.819 42 A HN 0.421 nan 8.150 nan 0.000 0.442 43 K N -0.062 120.259 120.400 -0.131 0.000 2.103 43 K HA -0.112 4.207 4.320 -0.002 0.000 0.207 43 K C 2.426 178.999 176.600 -0.046 0.000 1.048 43 K CA 1.468 57.705 56.287 -0.084 0.000 0.930 43 K CB -0.253 32.198 32.500 -0.083 0.000 0.716 43 K HN 0.488 nan 8.250 nan 0.000 0.444 44 S N 0.343 116.018 115.700 -0.040 0.000 2.368 44 S HA -0.134 4.335 4.470 -0.002 0.000 0.224 44 S C 1.733 176.325 174.600 -0.012 0.000 1.029 44 S CA 1.046 59.232 58.200 -0.023 0.000 0.988 44 S CB -0.189 62.999 63.200 -0.021 0.000 0.838 44 S HN 0.211 nan 8.310 nan 0.000 0.462 45 E N 0.964 121.158 120.200 -0.009 0.000 2.077 45 E HA -0.109 4.240 4.350 -0.002 0.000 0.193 45 E C 2.099 178.709 176.600 0.017 0.000 0.989 45 E CA 0.971 57.377 56.400 0.009 0.000 0.800 45 E CB -0.703 29.008 29.700 0.017 0.000 0.746 45 E HN 0.499 nan 8.360 nan 0.000 0.452 46 L N 1.995 123.222 121.223 0.008 0.000 2.012 46 L HA -0.210 4.129 4.340 -0.002 0.000 0.210 46 L C 1.555 178.422 176.870 -0.005 0.000 1.073 46 L CA 2.033 56.876 54.840 0.006 0.000 0.748 46 L CB -0.552 41.505 42.059 -0.004 0.000 0.891 46 L HN -0.071 nan 8.230 nan 0.000 0.431 47 D N -0.562 119.833 120.400 -0.009 0.000 2.144 47 D HA -0.212 4.427 4.640 -0.002 0.000 0.199 47 D C 2.150 178.446 176.300 -0.007 0.000 0.984 47 D CA 1.346 55.341 54.000 -0.009 0.000 0.834 47 D CB -0.108 40.685 40.800 -0.010 0.000 0.955 47 D HN 0.431 nan 8.370 nan 0.000 0.465 48 K N 0.594 120.992 120.400 -0.003 0.000 2.057 48 K HA -0.066 4.253 4.320 -0.002 0.000 0.207 48 K C 1.943 178.543 176.600 -0.000 0.000 1.049 48 K CA 1.248 57.535 56.287 0.000 0.000 0.931 48 K CB -0.009 32.493 32.500 0.004 0.000 0.714 48 K HN 0.030 nan 8.250 nan 0.000 0.440 49 A N 0.931 123.751 122.820 -0.001 0.000 1.930 49 A HA -0.076 4.243 4.320 -0.002 0.000 0.217 49 A C 1.928 179.491 177.584 -0.035 0.000 1.175 49 A CA 1.121 53.148 52.037 -0.018 0.000 0.627 49 A CB -0.245 18.737 19.000 -0.030 0.000 0.815 49 A HN 0.298 nan 8.150 nan 0.000 0.443 50 I N -1.810 118.743 120.570 -0.028 0.000 2.867 50 I HA 0.150 4.319 4.170 -0.002 0.000 0.265 50 I C 1.768 177.877 176.117 -0.014 0.000 1.162 50 I CA 1.353 62.638 61.300 -0.025 0.000 1.471 50 I CB -1.293 36.694 38.000 -0.021 0.000 1.123 50 I HN 0.524 nan 8.210 nan 0.000 0.440 51 G N 2.723 111.517 108.800 -0.010 0.000 2.142 51 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.225 51 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.225 51 G C 0.347 175.243 174.900 -0.006 0.000 1.015 51 G CA 0.406 45.502 45.100 -0.007 0.000 0.716 51 G HN 0.589 nan 8.290 nan 0.000 0.508 52 R N -2.088 118.408 120.500 -0.006 0.000 2.766 52 R HA 0.574 4.913 4.340 -0.002 0.000 0.270 52 R C -1.212 175.084 176.300 -0.006 0.000 1.035 52 R CA -1.053 55.044 56.100 -0.005 0.000 0.911 52 R CB 0.280 30.577 30.300 -0.004 0.000 1.243 52 R HN 0.001 nan 8.270 nan 0.000 0.460 53 N N -0.219 118.478 118.700 -0.006 0.000 2.415 53 N HA 0.236 4.975 4.740 -0.002 0.000 0.246 53 N C -0.319 175.188 175.510 -0.006 0.000 1.078 53 N CA -0.330 52.716 53.050 -0.007 0.000 0.942 53 N CB 0.904 39.388 38.487 -0.006 0.000 1.140 53 N HN 0.524 nan 8.380 nan 0.000 0.501 54 C N 1.317 120.612 119.300 -0.007 0.000 2.611 54 C HA 0.255 4.714 4.460 -0.002 0.000 0.282 54 C C 1.104 176.091 174.990 -0.005 0.000 1.321 54 C CA -0.330 58.685 59.018 -0.005 0.000 1.747 54 C CB -1.296 26.441 27.740 -0.004 0.000 2.124 54 C HN 0.954 nan 8.230 nan 0.000 0.531 55 N N 0.081 118.775 118.700 -0.010 0.000 2.754 55 N HA -0.128 4.611 4.740 -0.002 0.000 0.248 55 N C 0.697 176.200 175.510 -0.011 0.000 1.093 55 N CA 1.422 54.464 53.050 -0.012 0.000 0.699 55 N CB -1.344 37.139 38.487 -0.007 0.000 1.016 55 N HN 0.946 nan 8.380 nan 0.000 0.552 56 G N -2.467 106.324 108.800 -0.015 0.000 2.148 56 G HA2 -0.165 3.794 3.960 -0.002 0.000 0.254 56 G HA3 -0.165 3.794 3.960 -0.002 0.000 0.254 56 G C 0.070 174.977 174.900 0.012 0.000 0.981 56 G CA 0.714 45.807 45.100 -0.012 0.000 0.670 56 G HN 1.378 nan 8.290 nan 0.000 0.528 57 V N 1.284 121.206 119.914 0.013 0.000 2.760 57 V HA 0.832 4.951 4.120 -0.002 0.000 0.309 57 V C -0.001 176.105 176.094 0.019 0.000 1.077 57 V CA -0.484 61.830 62.300 0.023 0.000 0.910 57 V CB 1.842 33.677 31.823 0.020 0.000 1.008 57 V HN 0.936 nan 8.190 nan 0.000 0.424 58 I N 2.899 123.486 120.570 0.027 0.000 3.067 58 I HA 0.852 5.021 4.170 -0.002 0.000 0.312 58 I C 0.170 176.300 176.117 0.021 0.000 1.073 58 I CA -0.540 60.772 61.300 0.021 0.000 1.016 58 I CB 2.383 40.396 38.000 0.021 0.000 1.227 58 I HN 0.699 nan 8.210 nan 0.000 0.456 59 T N -0.824 113.739 114.554 0.016 0.000 2.847 59 T HA 0.302 4.651 4.350 -0.002 0.000 0.279 59 T C 0.775 175.486 174.700 0.018 0.000 0.984 59 T CA -0.466 61.643 62.100 0.014 0.000 0.988 59 T CB 1.749 70.622 68.868 0.009 0.000 1.040 59 T HN 0.888 nan 8.240 nan 0.000 0.528 60 K N 0.178 120.587 120.400 0.015 0.000 2.032 60 K HA -0.200 4.119 4.320 -0.002 0.000 0.209 60 K C 1.929 178.544 176.600 0.025 0.000 1.048 60 K CA 1.827 58.124 56.287 0.017 0.000 0.927 60 K CB -0.343 32.163 32.500 0.010 0.000 0.712 60 K HN 0.704 nan 8.250 nan 0.000 0.441 61 D N 0.539 120.951 120.400 0.019 0.000 2.133 61 D HA -0.201 4.438 4.640 -0.002 0.000 0.192 61 D C 1.677 177.993 176.300 0.027 0.000 1.001 61 D CA 1.534 55.546 54.000 0.020 0.000 0.844 61 D CB 0.102 40.909 40.800 0.011 0.000 0.944 61 D HN 0.377 nan 8.370 nan 0.000 0.447 62 E N 0.101 120.314 120.200 0.022 0.000 2.150 62 E HA -0.092 4.257 4.350 -0.002 0.000 0.193 62 E C 2.089 178.707 176.600 0.031 0.000 0.985 62 E CA 0.688 57.099 56.400 0.018 0.000 0.814 62 E CB 0.006 29.710 29.700 0.007 0.000 0.752 62 E HN 0.208 nan 8.360 nan 0.000 0.466 63 A N 1.516 124.362 122.820 0.043 0.000 1.902 63 A HA -0.237 4.082 4.320 -0.002 0.000 0.217 63 A C 1.898 179.555 177.584 0.121 0.000 1.181 63 A CA 1.437 53.513 52.037 0.064 0.000 0.623 63 A CB -0.371 18.659 19.000 0.049 0.000 0.818 63 A HN 0.155 nan 8.150 nan 0.000 0.443 64 E N -0.514 119.759 120.200 0.121 0.000 2.150 64 E HA -0.174 4.175 4.350 -0.002 0.000 0.193 64 E C 2.033 178.752 176.600 0.199 0.000 0.985 64 E CA 1.119 57.639 56.400 0.201 0.000 0.814 64 E CB -0.106 29.670 29.700 0.127 0.000 0.752 64 E HN 0.666 nan 8.360 nan 0.000 0.466 65 K N 1.227 121.697 120.400 0.115 0.000 2.057 65 K HA -0.122 4.197 4.320 -0.002 0.000 0.206 65 K C 2.135 178.802 176.600 0.111 0.000 1.050 65 K CA 0.782 57.121 56.287 0.087 0.000 0.935 65 K CB -0.003 32.522 32.500 0.041 0.000 0.715 65 K HN 0.084 nan 8.250 nan 0.000 0.439 66 L N 0.245 121.525 121.223 0.095 0.000 2.083 66 L HA -0.174 4.165 4.340 -0.002 0.000 0.209 66 L C 2.423 179.466 176.870 0.288 0.000 1.083 66 L CA 1.359 56.240 54.840 0.068 0.000 0.752 66 L CB -0.449 41.542 42.059 -0.113 0.000 0.899 66 L HN 0.254 nan 8.230 nan 0.000 0.433 67 F N 1.013 121.070 119.950 0.179 0.000 2.102 67 F HA -0.262 4.264 4.527 -0.001 0.000 0.298 67 F C 2.254 178.250 175.800 0.328 0.000 1.105 67 F CA 1.674 59.846 58.000 0.286 0.000 1.239 67 F CB -0.070 39.085 39.000 0.258 0.000 0.991 67 F HN 0.148 nan 8.300 nan 0.000 0.474 68 N N -0.055 118.827 118.700 0.304 0.000 2.069 68 N HA -0.268 4.471 4.740 -0.002 0.000 0.191 68 N C 1.663 177.274 175.510 0.168 0.000 1.031 68 N CA 1.736 54.911 53.050 0.208 0.000 0.852 68 N CB -0.238 38.309 38.487 0.099 0.000 1.018 68 N HN 0.462 nan 8.380 nan 0.000 0.423 69 Q N 0.451 120.345 119.800 0.156 0.000 2.096 69 Q HA -0.164 4.175 4.340 -0.002 0.000 0.204 69 Q C 1.166 177.252 176.000 0.144 0.000 0.982 69 Q CA 1.203 57.080 55.803 0.124 0.000 0.850 69 Q CB -0.004 28.796 28.738 0.103 0.000 0.901 69 Q HN 0.415 nan 8.270 nan 0.000 0.422 70 D N 0.016 120.555 120.400 0.230 0.000 2.117 70 D HA -0.122 4.517 4.640 -0.002 0.000 0.197 70 D C 2.040 178.479 176.300 0.231 0.000 0.987 70 D CA 0.957 55.103 54.000 0.244 0.000 0.829 70 D CB -0.242 40.770 40.800 0.354 0.000 0.961 70 D HN 0.054 nan 8.370 nan 0.000 0.460 71 V N 1.116 121.140 119.914 0.182 0.000 2.261 71 V HA -0.263 3.856 4.120 -0.002 0.000 0.246 71 V C 2.178 178.261 176.094 -0.019 0.000 1.047 71 V CA 2.018 64.299 62.300 -0.032 0.000 1.015 71 V CB -0.581 30.917 31.823 -0.543 0.000 0.642 71 V HN 0.100 nan 8.190 nan 0.000 0.446 72 D N 0.170 120.583 120.400 0.021 0.000 2.116 72 D HA -0.207 4.432 4.640 -0.002 0.000 0.193 72 D C 2.081 178.386 176.300 0.008 0.000 0.998 72 D CA 1.745 55.759 54.000 0.023 0.000 0.836 72 D CB -0.189 40.641 40.800 0.050 0.000 0.951 72 D HN 0.396 nan 8.370 nan 0.000 0.449 73 A N 0.179 123.014 122.820 0.025 0.000 1.930 73 A HA 0.071 4.390 4.320 -0.002 0.000 0.217 73 A C 2.327 179.903 177.584 -0.014 0.000 1.175 73 A CA 2.011 54.052 52.037 0.006 0.000 0.627 73 A CB -0.965 18.044 19.000 0.014 0.000 0.815 73 A HN 0.335 nan 8.150 nan 0.000 0.443 74 A N -0.396 122.429 122.820 0.008 0.000 1.877 74 A HA -0.020 4.299 4.320 -0.002 0.000 0.216 74 A C 2.228 179.777 177.584 -0.059 0.000 1.186 74 A CA 1.827 53.864 52.037 0.000 0.000 0.620 74 A CB -1.060 17.991 19.000 0.084 0.000 0.822 74 A HN 0.396 nan 8.150 nan 0.000 0.443 75 V N 0.027 119.895 119.914 -0.076 0.000 2.287 75 V HA -0.312 3.807 4.120 -0.002 0.000 0.248 75 V C 2.656 178.641 176.094 -0.182 0.000 1.053 75 V CA 2.439 64.645 62.300 -0.157 0.000 1.027 75 V CB -0.852 30.905 31.823 -0.110 0.000 0.646 75 V HN 0.530 nan 8.190 nan 0.000 0.447 76 R N -0.052 120.386 120.500 -0.103 0.000 2.115 76 R HA -0.077 4.262 4.340 -0.002 0.000 0.230 76 R C 2.433 178.682 176.300 -0.085 0.000 1.111 76 R CA 1.283 57.333 56.100 -0.083 0.000 0.976 76 R CB -0.696 29.577 30.300 -0.045 0.000 0.870 76 R HN 0.613 nan 8.270 nan 0.000 0.445 77 G N 0.945 109.697 108.800 -0.080 0.000 2.402 77 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.216 77 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.216 77 G C 1.422 176.266 174.900 -0.093 0.000 1.162 77 G CA 0.374 45.430 45.100 -0.072 0.000 0.777 77 G HN 0.138 nan 8.290 nan 0.000 0.539 78 I N 0.557 121.044 120.570 -0.139 0.000 2.163 78 I HA -0.191 3.978 4.170 -0.002 0.000 0.243 78 I C 2.656 178.669 176.117 -0.174 0.000 1.085 78 I CA 0.952 62.146 61.300 -0.178 0.000 1.347 78 I CB -0.195 37.603 38.000 -0.337 0.000 1.044 78 I HN 0.125 nan 8.210 nan 0.000 0.408 79 L N -0.141 120.958 121.223 -0.206 0.000 2.201 79 L HA -0.154 4.185 4.340 -0.002 0.000 0.212 79 L C 2.419 179.244 176.870 -0.074 0.000 1.105 79 L CA 1.164 55.917 54.840 -0.145 0.000 0.775 79 L CB -0.503 41.473 42.059 -0.138 0.000 0.913 79 L HN 0.180 nan 8.230 nan 0.000 0.440 80 R N -0.684 119.776 120.500 -0.066 0.000 2.280 80 R HA 0.065 4.404 4.340 -0.002 0.000 0.195 80 R C 0.638 176.919 176.300 -0.032 0.000 0.935 80 R CA -0.128 55.947 56.100 -0.041 0.000 1.033 80 R CB 0.055 30.333 30.300 -0.037 0.000 0.964 80 R HN 0.228 nan 8.270 nan 0.000 0.489 81 N N 0.556 119.233 118.700 -0.038 0.000 2.419 81 N HA 0.097 4.836 4.740 -0.002 0.000 0.264 81 N C 0.327 175.830 175.510 -0.012 0.000 1.031 81 N CA 0.051 53.086 53.050 -0.025 0.000 0.951 81 N CB 1.763 40.232 38.487 -0.030 0.000 1.101 81 N HN 0.028 nan 8.380 nan 0.000 0.488 82 A N 4.148 126.964 122.820 -0.006 0.000 2.067 82 A HA -0.097 4.222 4.320 -0.002 0.000 0.219 82 A C 1.878 179.466 177.584 0.007 0.000 1.158 82 A CA 1.357 53.395 52.037 0.001 0.000 0.661 82 A CB 0.045 19.046 19.000 0.001 0.000 0.801 82 A HN 0.700 nan 8.150 nan 0.000 0.452 83 K N -0.739 119.665 120.400 0.006 0.000 2.211 83 K HA 0.283 4.602 4.320 -0.002 0.000 0.201 83 K C 1.595 178.207 176.600 0.020 0.000 1.052 83 K CA 0.474 56.769 56.287 0.012 0.000 0.973 83 K CB -0.057 32.451 32.500 0.012 0.000 0.766 83 K HN 0.456 nan 8.250 nan 0.000 0.466 84 L N 0.318 121.550 121.223 0.015 0.000 2.202 84 L HA 0.031 4.370 4.340 -0.002 0.000 0.205 84 L C 2.342 179.250 176.870 0.062 0.000 1.083 84 L CA 0.703 55.561 54.840 0.030 0.000 0.790 84 L CB -0.286 41.775 42.059 0.004 0.000 0.942 84 L HN 0.067 nan 8.230 nan 0.000 0.452 85 K N 0.675 121.097 120.400 0.037 0.000 2.044 85 K HA -0.191 4.128 4.320 -0.002 0.000 0.210 85 K C -0.513 176.152 176.600 0.108 0.000 1.049 85 K CA 1.837 58.158 56.287 0.058 0.000 0.927 85 K CB -0.831 31.683 32.500 0.022 0.000 0.713 85 K HN 0.195 nan 8.250 nan 0.000 0.443 86 P HA -0.096 nan 4.420 nan 0.000 0.217 86 P C 1.557 178.906 177.300 0.082 0.000 1.150 86 P CA 0.977 64.118 63.100 0.068 0.000 0.832 86 P CB -0.040 31.684 31.700 0.039 0.000 0.787 87 V N -0.988 118.981 119.914 0.092 0.000 2.307 87 V HA -0.258 3.861 4.120 -0.002 0.000 0.245 87 V C 2.510 178.688 176.094 0.140 0.000 1.045 87 V CA 1.676 64.034 62.300 0.097 0.000 1.024 87 V CB -1.651 30.219 31.823 0.079 0.000 0.651 87 V HN -0.023 nan 8.190 nan 0.000 0.449 88 Y N 1.521 121.850 120.300 0.049 0.000 2.114 88 Y HA -0.300 4.248 4.550 -0.003 0.000 0.282 88 Y C 2.444 178.374 175.900 0.050 0.000 1.165 88 Y CA 2.223 60.355 58.100 0.053 0.000 1.148 88 Y CB -0.277 38.204 38.460 0.035 0.000 0.972 88 Y HN 0.290 nan 8.280 nan 0.000 0.504 89 D N -0.877 119.646 120.400 0.204 0.000 2.178 89 D HA -0.162 4.477 4.640 -0.002 0.000 0.201 89 D C 2.372 178.693 176.300 0.034 0.000 0.980 89 D CA 1.558 55.623 54.000 0.108 0.000 0.842 89 D CB -0.411 40.457 40.800 0.113 0.000 0.948 89 D HN 0.492 nan 8.370 nan 0.000 0.472 90 S N -0.598 115.128 115.700 0.044 0.000 2.489 90 S HA 0.009 4.478 4.470 -0.002 0.000 0.228 90 S C 1.042 175.673 174.600 0.052 0.000 0.995 90 S CA -0.073 58.153 58.200 0.043 0.000 0.934 90 S CB -0.124 63.104 63.200 0.047 0.000 0.771 90 S HN 0.088 nan 8.310 nan 0.000 0.522 91 L N 3.003 124.234 121.223 0.013 0.000 2.421 91 L HA 0.372 4.711 4.340 -0.002 0.000 0.263 91 L C 0.638 177.469 176.870 -0.065 0.000 1.122 91 L CA -0.921 53.930 54.840 0.020 0.000 0.804 91 L CB 0.527 42.576 42.059 -0.017 0.000 1.150 91 L HN 0.389 nan 8.230 nan 0.000 0.457 92 D N 1.123 121.491 120.400 -0.053 0.000 2.384 92 D HA 0.076 4.715 4.640 -0.002 0.000 0.244 92 D C 0.760 176.967 176.300 -0.155 0.000 1.251 92 D CA -0.119 53.825 54.000 -0.094 0.000 0.961 92 D CB 1.339 42.082 40.800 -0.095 0.000 1.116 92 D HN 0.567 nan 8.370 nan 0.000 0.484 93 A N 0.502 123.245 122.820 -0.127 0.000 1.902 93 A HA -0.092 4.227 4.320 -0.002 0.000 0.217 93 A C 2.386 179.880 177.584 -0.149 0.000 1.181 93 A CA 1.407 53.377 52.037 -0.112 0.000 0.623 93 A CB -0.850 18.130 19.000 -0.034 0.000 0.818 93 A HN 0.431 nan 8.150 nan 0.000 0.443 94 V N -0.040 119.728 119.914 -0.243 0.000 2.307 94 V HA -0.236 3.883 4.120 -0.002 0.000 0.245 94 V C 2.588 178.380 176.094 -0.503 0.000 1.045 94 V CA 2.152 64.155 62.300 -0.496 0.000 1.024 94 V CB -0.806 30.571 31.823 -0.744 0.000 0.651 94 V HN 0.522 nan 8.190 nan 0.000 0.449 95 R N -0.318 119.950 120.500 -0.387 0.000 2.152 95 R HA -0.108 4.231 4.340 -0.002 0.000 0.232 95 R C 2.494 178.674 176.300 -0.200 0.000 1.117 95 R CA 1.135 57.054 56.100 -0.302 0.000 0.981 95 R CB -0.337 29.870 30.300 -0.156 0.000 0.870 95 R HN 0.463 nan 8.270 nan 0.000 0.451 96 R N -0.027 120.347 120.500 -0.211 0.000 2.105 96 R HA -0.139 4.200 4.340 -0.002 0.000 0.239 96 R C 2.365 178.624 176.300 -0.069 0.000 1.135 96 R CA 1.604 57.571 56.100 -0.221 0.000 0.967 96 R CB -0.404 29.630 30.300 -0.443 0.000 0.861 96 R HN 0.273 nan 8.270 nan 0.000 0.442 97 C N -0.192 119.034 119.300 -0.124 0.000 2.425 97 C HA -0.090 4.369 4.460 -0.002 0.000 0.277 97 C C 2.880 177.778 174.990 -0.154 0.000 1.280 97 C CA 0.741 59.716 59.018 -0.071 0.000 1.744 97 C CB -0.985 26.797 27.740 0.070 0.000 1.989 97 C HN 0.595 nan 8.230 nan 0.000 0.491 98 A N -0.054 122.541 122.820 -0.374 0.000 1.933 98 A HA -0.123 4.196 4.320 -0.002 0.000 0.218 98 A C 2.041 179.432 177.584 -0.321 0.000 1.175 98 A CA 1.573 53.258 52.037 -0.585 0.000 0.628 98 A CB -0.537 17.584 19.000 -1.466 0.000 0.814 98 A HN 0.516 nan 8.150 nan 0.000 0.444 99 L N -0.184 121.014 121.223 -0.042 0.000 2.109 99 L HA -0.005 4.334 4.340 -0.002 0.000 0.207 99 L C 2.178 179.115 176.870 0.111 0.000 1.086 99 L CA 1.411 56.385 54.840 0.223 0.000 0.760 99 L CB -0.336 41.931 42.059 0.348 0.000 0.910 99 L HN 0.421 nan 8.230 nan 0.000 0.437 100 I N -0.217 120.414 120.570 0.101 0.000 2.208 100 I HA -0.361 3.808 4.170 -0.002 0.000 0.245 100 I C 2.268 178.422 176.117 0.061 0.000 1.097 100 I CA 1.902 63.245 61.300 0.072 0.000 1.363 100 I CB -0.569 37.462 38.000 0.052 0.000 1.051 100 I HN 0.450 nan 8.210 nan 0.000 0.413 101 N N 0.831 119.546 118.700 0.024 0.000 2.069 101 N HA -0.214 4.525 4.740 -0.002 0.000 0.191 101 N C 2.050 177.628 175.510 0.112 0.000 1.031 101 N CA 1.501 54.585 53.050 0.057 0.000 0.852 101 N CB -0.037 38.474 38.487 0.039 0.000 1.018 101 N HN 0.177 nan 8.380 nan 0.000 0.423 102 M N -0.300 119.314 119.600 0.023 0.000 2.108 102 M HA -0.160 4.319 4.480 -0.002 0.000 0.261 102 M C 2.049 178.293 176.300 -0.093 0.000 1.066 102 M CA 1.116 56.340 55.300 -0.127 0.000 1.107 102 M CB -0.209 32.188 32.600 -0.338 0.000 1.356 102 M HN 0.084 nan 8.290 nan 0.000 0.406 103 V N -0.146 119.752 119.914 -0.028 0.000 2.407 103 V HA -0.264 3.855 4.120 -0.002 0.000 0.248 103 V C 2.121 178.242 176.094 0.045 0.000 1.055 103 V CA 1.829 64.118 62.300 -0.017 0.000 1.049 103 V CB -0.773 31.044 31.823 -0.010 0.000 0.662 103 V HN 0.367 nan 8.190 nan 0.000 0.455 104 F N 0.540 120.475 119.950 -0.025 0.000 2.134 104 F HA -0.223 4.303 4.527 -0.002 0.000 0.299 104 F C 2.559 178.378 175.800 0.031 0.000 1.097 104 F CA 2.339 60.348 58.000 0.014 0.000 1.264 104 F CB -0.148 38.880 39.000 0.046 0.000 1.001 104 F HN 0.119 nan 8.300 nan 0.000 0.479 105 Q N -0.040 119.917 119.800 0.262 0.000 2.049 105 Q HA -0.174 4.165 4.340 -0.002 0.000 0.198 105 Q C 2.033 178.075 176.000 0.070 0.000 0.971 105 Q CA 1.936 57.862 55.803 0.204 0.000 0.833 105 Q CB -0.086 28.805 28.738 0.254 0.000 0.896 105 Q HN 0.614 nan 8.270 nan 0.000 0.434 106 M N -2.281 117.317 119.600 -0.003 0.000 2.313 106 M HA 0.367 4.846 4.480 -0.002 0.000 0.273 106 M C 0.331 176.600 176.300 -0.051 0.000 1.049 106 M CA 0.639 55.921 55.300 -0.029 0.000 1.004 106 M CB 1.344 33.902 32.600 -0.070 0.000 1.461 106 M HN 0.117 nan 8.290 nan 0.000 0.514 107 G N 1.750 110.508 108.800 -0.069 0.000 2.716 107 G HA2 -0.187 3.772 3.960 -0.002 0.000 0.686 107 G HA3 -0.187 3.772 3.960 -0.002 0.000 0.686 107 G C -0.125 174.736 174.900 -0.066 0.000 1.337 107 G CA -0.012 45.046 45.100 -0.070 0.000 0.829 107 G HN 0.520 nan 8.290 nan 0.000 0.599 108 E N -0.193 119.972 120.200 -0.057 0.000 2.070 108 E HA -0.189 4.160 4.350 -0.002 0.000 0.197 108 E C 2.744 179.321 176.600 -0.037 0.000 1.004 108 E CA 2.116 58.486 56.400 -0.050 0.000 0.805 108 E CB -0.132 29.543 29.700 -0.042 0.000 0.744 108 E HN 0.645 nan 8.360 nan 0.000 0.451 109 T N -0.243 114.295 114.554 -0.026 0.000 2.674 109 T HA -0.145 4.204 4.350 -0.002 0.000 0.265 109 T C 1.802 176.511 174.700 0.015 0.000 1.039 109 T CA 1.315 63.411 62.100 -0.005 0.000 1.150 109 T CB -0.687 68.178 68.868 -0.005 0.000 0.864 109 T HN 0.381 nan 8.240 nan 0.000 0.427 110 G N 1.044 109.849 108.800 0.010 0.000 2.446 110 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.217 110 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.217 110 G C 1.711 176.634 174.900 0.039 0.000 1.168 110 G CA 1.090 46.221 45.100 0.051 0.000 0.771 110 G HN 0.447 nan 8.290 nan 0.000 0.551 111 V N 1.508 121.351 119.914 -0.119 0.000 2.427 111 V HA -0.068 4.051 4.120 -0.002 0.000 0.248 111 V C 3.275 179.336 176.094 -0.056 0.000 1.051 111 V CA 1.776 63.914 62.300 -0.270 0.000 1.048 111 V CB -0.796 30.853 31.823 -0.290 0.000 0.666 111 V HN 0.469 nan 8.190 nan 0.000 0.456 112 A N 0.617 123.436 122.820 -0.001 0.000 2.125 112 A HA -0.047 4.272 4.320 -0.002 0.000 0.219 112 A C 2.242 179.880 177.584 0.089 0.000 1.156 112 A CA 1.546 53.604 52.037 0.034 0.000 0.671 112 A CB -0.835 18.174 19.000 0.016 0.000 0.794 112 A HN 0.556 nan 8.150 nan 0.000 0.459 113 G N -1.925 106.967 108.800 0.155 0.000 2.650 113 G HA2 0.075 4.034 3.960 -0.002 0.000 0.214 113 G HA3 0.075 4.034 3.960 -0.002 0.000 0.214 113 G C 0.580 175.621 174.900 0.234 0.000 1.136 113 G CA -0.054 45.150 45.100 0.173 0.000 0.789 113 G HN 0.487 nan 8.290 nan 0.000 0.536 114 F N 2.043 121.975 119.950 -0.030 0.000 2.833 114 F HA 0.151 4.676 4.527 -0.003 0.000 0.327 114 F C 2.034 177.814 175.800 -0.033 0.000 1.184 114 F CA -0.639 57.343 58.000 -0.030 0.000 1.328 114 F CB -0.040 38.929 39.000 -0.053 0.000 1.440 114 F HN -0.037 nan 8.300 nan 0.000 0.569 115 T N -0.131 114.483 114.554 0.100 0.000 2.594 115 T HA -0.300 4.049 4.350 -0.002 0.000 0.266 115 T C 1.971 176.687 174.700 0.027 0.000 1.070 115 T CA 1.915 64.043 62.100 0.047 0.000 1.166 115 T CB -0.139 68.739 68.868 0.017 0.000 0.862 115 T HN 0.425 nan 8.240 nan 0.000 0.436 116 N N 0.799 119.505 118.700 0.010 0.000 2.142 116 N HA -0.024 4.715 4.740 -0.002 0.000 0.186 116 N C 2.208 177.717 175.510 -0.002 0.000 1.023 116 N CA 1.156 54.202 53.050 -0.006 0.000 0.852 116 N CB -0.448 38.025 38.487 -0.023 0.000 0.998 116 N HN 0.329 nan 8.380 nan 0.000 0.424 117 S N 1.509 117.227 115.700 0.030 0.000 2.383 117 S HA 0.063 4.532 4.470 -0.002 0.000 0.227 117 S C 2.200 176.783 174.600 -0.028 0.000 1.026 117 S CA 0.460 58.673 58.200 0.021 0.000 0.981 117 S CB -0.214 63.045 63.200 0.099 0.000 0.818 117 S HN 0.231 nan 8.310 nan 0.000 0.472 118 L N 1.018 122.240 121.223 -0.001 0.000 2.042 118 L HA -0.122 4.217 4.340 -0.002 0.000 0.210 118 L C 2.943 179.790 176.870 -0.037 0.000 1.076 118 L CA 1.204 56.028 54.840 -0.026 0.000 0.749 118 L CB -0.477 41.587 42.059 0.009 0.000 0.893 118 L HN 0.239 nan 8.230 nan 0.000 0.432 119 R N 0.183 120.664 120.500 -0.031 0.000 2.080 119 R HA -0.163 4.176 4.340 -0.002 0.000 0.236 119 R C 2.271 178.525 176.300 -0.076 0.000 1.137 119 R CA 1.794 57.868 56.100 -0.043 0.000 0.943 119 R CB -0.344 29.936 30.300 -0.033 0.000 0.846 119 R HN 0.345 nan 8.270 nan 0.000 0.431 120 M N 0.326 119.877 119.600 -0.081 0.000 2.159 120 M HA -0.179 4.300 4.480 -0.002 0.000 0.263 120 M C 2.315 178.507 176.300 -0.180 0.000 1.063 120 M CA 1.486 56.713 55.300 -0.121 0.000 1.110 120 M CB -0.196 32.351 32.600 -0.089 0.000 1.374 120 M HN 0.121 nan 8.290 nan 0.000 0.411 121 L N -0.623 120.521 121.223 -0.133 0.000 2.056 121 L HA -0.219 4.120 4.340 -0.002 0.000 0.207 121 L C 2.627 179.419 176.870 -0.131 0.000 1.078 121 L CA 1.251 56.033 54.840 -0.097 0.000 0.749 121 L CB -0.663 41.352 42.059 -0.073 0.000 0.901 121 L HN 0.382 nan 8.230 nan 0.000 0.433 122 Q N -0.165 119.580 119.800 -0.092 0.000 2.135 122 Q HA -0.264 4.075 4.340 -0.002 0.000 0.204 122 Q C 2.026 177.940 176.000 -0.144 0.000 0.981 122 Q CA 1.544 57.302 55.803 -0.075 0.000 0.856 122 Q CB 0.013 28.724 28.738 -0.044 0.000 0.902 122 Q HN 0.574 nan 8.270 nan 0.000 0.425 123 Q N -0.154 119.524 119.800 -0.202 0.000 2.451 123 Q HA -0.009 4.330 4.340 -0.002 0.000 0.206 123 Q C -0.369 175.397 176.000 -0.389 0.000 0.947 123 Q CA 0.175 55.840 55.803 -0.230 0.000 0.937 123 Q CB 0.390 29.015 28.738 -0.187 0.000 1.025 123 Q HN 0.155 nan 8.270 nan 0.000 0.511 124 K N 0.227 120.223 120.400 -0.674 0.000 3.117 124 K HA -0.203 4.116 4.320 -0.002 0.000 0.269 124 K C -0.831 174.953 176.600 -1.359 0.000 1.098 124 K CA 0.523 55.964 56.287 -1.410 0.000 0.785 124 K CB -1.371 30.602 32.500 -0.879 0.000 1.242 124 K HN 0.256 nan 8.250 nan 0.000 0.491 125 R N 0.286 120.292 120.500 -0.824 0.000 3.070 125 R HA 0.110 4.449 4.340 -0.002 0.000 0.252 125 R C 0.686 176.837 176.300 -0.249 0.000 1.370 125 R CA -0.392 55.435 56.100 -0.454 0.000 1.482 125 R CB -0.159 29.992 30.300 -0.248 0.000 1.220 125 R HN 0.283 nan 8.270 nan 0.000 0.622 126 W N 0.828 122.125 121.300 -0.005 0.000 2.335 126 W HA -0.194 4.466 4.660 -0.000 0.000 0.311 126 W C 1.123 177.652 176.519 0.017 0.000 1.213 126 W CA 0.757 58.108 57.345 0.010 0.000 1.274 126 W CB -0.104 29.373 29.460 0.028 0.000 1.148 126 W HN 0.398 nan 8.180 nan 0.000 0.498 127 D N 0.092 120.625 120.400 0.221 0.000 2.117 127 D HA -0.158 4.481 4.640 -0.002 0.000 0.198 127 D C 1.783 178.132 176.300 0.081 0.000 0.982 127 D CA 1.644 55.724 54.000 0.134 0.000 0.828 127 D CB -0.252 40.605 40.800 0.095 0.000 0.967 127 D HN 0.143 nan 8.370 nan 0.000 0.464 128 E N 0.463 120.687 120.200 0.041 0.000 2.072 128 E HA -0.077 4.272 4.350 -0.002 0.000 0.191 128 E C 2.010 178.622 176.600 0.021 0.000 0.985 128 E CA 1.148 57.554 56.400 0.011 0.000 0.801 128 E CB -0.252 29.433 29.700 -0.026 0.000 0.750 128 E HN 0.256 nan 8.360 nan 0.000 0.452 129 A N 0.979 123.819 122.820 0.033 0.000 1.930 129 A HA -0.041 4.278 4.320 -0.002 0.000 0.217 129 A C 2.340 179.970 177.584 0.076 0.000 1.175 129 A CA 1.635 53.691 52.037 0.032 0.000 0.627 129 A CB -0.719 18.290 19.000 0.015 0.000 0.815 129 A HN 0.281 nan 8.150 nan 0.000 0.443 130 A N -0.602 122.290 122.820 0.119 0.000 1.930 130 A HA 0.036 4.355 4.320 -0.002 0.000 0.217 130 A C 2.212 179.842 177.584 0.076 0.000 1.175 130 A CA 1.648 53.771 52.037 0.144 0.000 0.627 130 A CB -0.817 18.277 19.000 0.157 0.000 0.815 130 A HN 0.339 nan 8.150 nan 0.000 0.443 131 V N 1.067 121.005 119.914 0.040 0.000 2.295 131 V HA -0.265 3.854 4.120 -0.002 0.000 0.246 131 V C 2.512 178.593 176.094 -0.022 0.000 1.049 131 V CA 2.164 64.459 62.300 -0.009 0.000 1.024 131 V CB -0.865 30.954 31.823 -0.006 0.000 0.648 131 V HN 0.740 nan 8.190 nan 0.000 0.447 132 N N 0.088 118.793 118.700 0.008 0.000 2.120 132 N HA -0.133 4.606 4.740 -0.002 0.000 0.188 132 N C 1.896 177.438 175.510 0.054 0.000 1.024 132 N CA 1.381 54.437 53.050 0.009 0.000 0.852 132 N CB -0.072 38.421 38.487 0.009 0.000 1.003 132 N HN 0.421 nan 8.380 nan 0.000 0.424 133 L N 0.790 122.097 121.223 0.141 0.000 2.131 133 L HA -0.111 4.228 4.340 -0.002 0.000 0.210 133 L C 2.445 179.497 176.870 0.303 0.000 1.092 133 L CA 1.098 56.143 54.840 0.342 0.000 0.759 133 L CB -0.333 42.002 42.059 0.461 0.000 0.903 133 L HN 0.173 nan 8.230 nan 0.000 0.435 134 A N -0.924 121.896 122.820 0.001 0.000 2.119 134 A HA -0.113 4.206 4.320 -0.002 0.000 0.217 134 A C 1.428 178.812 177.584 -0.335 0.000 1.153 134 A CA 0.764 52.527 52.037 -0.457 0.000 0.692 134 A CB -0.184 18.290 19.000 -0.877 0.000 0.799 134 A HN 0.077 nan 8.150 nan 0.000 0.458 135 K N 1.595 121.927 120.400 -0.114 0.000 2.751 135 K HA 0.245 4.564 4.320 -0.002 0.000 0.252 135 K C -0.584 176.010 176.600 -0.010 0.000 1.277 135 K CA 0.323 56.572 56.287 -0.064 0.000 1.226 135 K CB -0.180 32.283 32.500 -0.062 0.000 1.658 135 K HN 0.487 nan 8.250 nan 0.000 0.303 136 S N -1.854 113.897 115.700 0.084 0.000 2.570 136 S HA 0.357 4.826 4.470 -0.002 0.000 0.270 136 S C 0.615 175.346 174.600 0.218 0.000 1.149 136 S CA -1.160 57.117 58.200 0.128 0.000 0.837 136 S CB 1.647 65.018 63.200 0.286 0.000 1.124 136 S HN 0.345 nan 8.310 nan 0.000 0.465 137 R N -0.153 120.463 120.500 0.195 0.000 2.091 137 R HA -0.147 4.192 4.340 -0.002 0.000 0.238 137 R C 1.905 178.380 176.300 0.292 0.000 1.136 137 R CA 2.205 58.426 56.100 0.202 0.000 0.959 137 R CB -0.519 29.882 30.300 0.168 0.000 0.856 137 R HN 0.803 nan 8.270 nan 0.000 0.437 138 W N 0.629 122.059 121.300 0.217 0.000 2.302 138 W HA -0.329 4.331 4.660 -0.000 0.000 0.320 138 W C 1.913 178.570 176.519 0.230 0.000 1.241 138 W CA 2.096 59.589 57.345 0.247 0.000 1.264 138 W CB -0.966 28.717 29.460 0.372 0.000 1.154 138 W HN 0.234 nan 8.180 nan 0.000 0.483 139 Y N 1.408 121.690 120.300 -0.029 0.000 2.200 139 Y HA -0.177 4.372 4.550 -0.001 0.000 0.290 139 Y C 2.160 177.968 175.900 -0.153 0.000 1.137 139 Y CA 2.638 60.559 58.100 -0.298 0.000 1.163 139 Y CB -0.885 37.505 38.460 -0.118 0.000 0.988 139 Y HN 0.010 nan 8.280 nan 0.000 0.518 140 N N -0.559 118.228 118.700 0.145 0.000 2.244 140 N HA -0.161 4.578 4.740 -0.002 0.000 0.183 140 N C 1.610 177.095 175.510 -0.041 0.000 1.016 140 N CA 1.149 54.230 53.050 0.051 0.000 0.866 140 N CB -0.114 38.442 38.487 0.116 0.000 0.980 140 N HN 0.254 nan 8.380 nan 0.000 0.430 141 Q N -0.409 119.382 119.800 -0.016 0.000 2.163 141 Q HA 0.101 4.440 4.340 -0.002 0.000 0.198 141 Q C 0.209 176.166 176.000 -0.073 0.000 0.954 141 Q CA 0.985 56.779 55.803 -0.015 0.000 0.851 141 Q CB 0.227 28.998 28.738 0.055 0.000 0.928 141 Q HN 0.415 nan 8.270 nan 0.000 0.459 142 T N -2.832 111.632 114.554 -0.150 0.000 3.504 142 T HA 0.319 4.668 4.350 -0.002 0.000 0.286 142 T C -2.329 172.148 174.700 -0.372 0.000 1.530 142 T CA -1.520 60.466 62.100 -0.190 0.000 1.652 142 T CB 1.112 69.927 68.868 -0.088 0.000 0.895 142 T HN -0.045 nan 8.240 nan 0.000 0.674 143 P HA -0.142 nan 4.420 nan 0.000 0.215 143 P C 1.173 178.182 177.300 -0.485 0.000 1.153 143 P CA 1.285 63.974 63.100 -0.685 0.000 0.853 143 P CB 0.075 31.404 31.700 -0.618 0.000 0.788 144 N N -0.624 117.901 118.700 -0.292 0.000 2.142 144 N HA -0.138 4.601 4.740 -0.002 0.000 0.186 144 N C 2.129 177.532 175.510 -0.178 0.000 1.023 144 N CA 0.636 53.564 53.050 -0.203 0.000 0.852 144 N CB -0.332 38.069 38.487 -0.143 0.000 0.998 144 N HN 0.087 nan 8.380 nan 0.000 0.424 145 R N 1.229 121.637 120.500 -0.153 0.000 2.070 145 R HA -0.056 4.283 4.340 -0.002 0.000 0.233 145 R C 2.201 178.438 176.300 -0.105 0.000 1.137 145 R CA 1.415 57.472 56.100 -0.071 0.000 0.945 145 R CB -0.281 30.035 30.300 0.026 0.000 0.845 145 R HN 0.158 nan 8.270 nan 0.000 0.430 146 A N 2.420 125.005 122.820 -0.391 0.000 1.917 146 A HA -0.251 4.068 4.320 -0.002 0.000 0.219 146 A C 2.090 179.546 177.584 -0.214 0.000 1.182 146 A CA 1.997 53.590 52.037 -0.739 0.000 0.633 146 A CB -0.682 17.478 19.000 -1.400 0.000 0.819 146 A HN 0.596 nan 8.150 nan 0.000 0.448 147 K N -0.511 119.791 120.400 -0.164 0.000 2.147 147 K HA -0.140 4.179 4.320 -0.002 0.000 0.205 147 K C 2.026 178.627 176.600 0.002 0.000 1.049 147 K CA 1.351 57.632 56.287 -0.011 0.000 0.936 147 K CB -0.309 32.190 32.500 -0.001 0.000 0.722 147 K HN 0.440 nan 8.250 nan 0.000 0.446 148 R N 0.742 121.208 120.500 -0.056 0.000 2.066 148 R HA -0.043 4.296 4.340 -0.002 0.000 0.232 148 R C 2.448 178.806 176.300 0.097 0.000 1.131 148 R CA 1.426 57.463 56.100 -0.105 0.000 0.955 148 R CB -0.391 29.686 30.300 -0.371 0.000 0.851 148 R HN 0.045 nan 8.270 nan 0.000 0.432 149 V N 1.424 121.457 119.914 0.198 0.000 2.358 149 V HA -0.226 3.893 4.120 -0.002 0.000 0.246 149 V C 2.267 178.492 176.094 0.219 0.000 1.047 149 V CA 1.646 64.091 62.300 0.241 0.000 1.035 149 V CB -0.369 31.715 31.823 0.435 0.000 0.658 149 V HN 0.269 nan 8.190 nan 0.000 0.452 150 I N -0.050 120.721 120.570 0.336 0.000 2.226 150 I HA -0.243 3.926 4.170 -0.002 0.000 0.245 150 I C 2.537 178.797 176.117 0.239 0.000 1.100 150 I CA 1.832 63.363 61.300 0.385 0.000 1.374 150 I CB -0.591 37.615 38.000 0.342 0.000 1.057 150 I HN 0.296 nan 8.210 nan 0.000 0.413 151 T N -0.048 114.587 114.554 0.135 0.000 2.788 151 T HA -0.156 4.193 4.350 -0.002 0.000 0.268 151 T C 1.882 176.594 174.700 0.021 0.000 1.044 151 T CA 1.924 64.068 62.100 0.073 0.000 1.139 151 T CB -0.280 68.610 68.868 0.037 0.000 0.867 151 T HN 0.387 nan 8.240 nan 0.000 0.454 152 T N 1.340 115.889 114.554 -0.007 0.000 2.746 152 T HA -0.002 4.347 4.350 -0.002 0.000 0.267 152 T C 1.582 176.145 174.700 -0.228 0.000 1.039 152 T CA 1.050 63.049 62.100 -0.167 0.000 1.142 152 T CB -0.491 68.245 68.868 -0.220 0.000 0.866 152 T HN 0.404 nan 8.240 nan 0.000 0.444 153 F N 0.828 120.725 119.950 -0.089 0.000 2.206 153 F HA 0.051 4.578 4.527 -0.001 0.000 0.298 153 F C 2.817 178.501 175.800 -0.193 0.000 1.090 153 F CA 0.548 58.470 58.000 -0.130 0.000 1.323 153 F CB -0.051 38.982 39.000 0.055 0.000 1.028 153 F HN -0.055 nan 8.300 nan 0.000 0.492 154 R N 0.190 120.774 120.500 0.139 0.000 2.073 154 R HA -0.172 4.167 4.340 -0.002 0.000 0.234 154 R C 2.238 178.474 176.300 -0.107 0.000 1.134 154 R CA 2.183 58.334 56.100 0.083 0.000 0.952 154 R CB -0.494 29.876 30.300 0.117 0.000 0.850 154 R HN 0.353 nan 8.270 nan 0.000 0.433 155 T N -4.578 109.885 114.554 -0.151 0.000 3.039 155 T HA 0.170 4.519 4.350 -0.002 0.000 0.250 155 T C 1.366 175.885 174.700 -0.302 0.000 1.052 155 T CA 0.687 62.677 62.100 -0.184 0.000 1.125 155 T CB 0.540 69.345 68.868 -0.105 0.000 0.908 155 T HN 0.414 nan 8.240 nan 0.000 0.473 156 G N 1.821 110.387 108.800 -0.390 0.000 2.148 156 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.254 156 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.254 156 G C 0.143 174.810 174.900 -0.388 0.000 0.981 156 G CA 0.278 45.113 45.100 -0.443 0.000 0.670 156 G HN 0.737 nan 8.290 nan 0.000 0.528 157 R N -2.208 118.096 120.500 -0.328 0.000 2.939 157 R HA 0.544 4.883 4.340 -0.002 0.000 0.254 157 R C -0.011 176.138 176.300 -0.253 0.000 1.123 157 R CA -0.984 54.962 56.100 -0.257 0.000 1.020 157 R CB 0.741 30.985 30.300 -0.092 0.000 1.206 157 R HN 0.155 nan 8.270 nan 0.000 0.491 158 W N 0.586 121.889 121.300 0.004 0.000 3.325 158 W HA 0.101 4.761 4.660 -0.001 0.000 0.370 158 W C 0.519 177.097 176.519 0.099 0.000 1.169 158 W CA -0.301 57.080 57.345 0.060 0.000 1.874 158 W CB 0.385 29.863 29.460 0.029 0.000 1.076 158 W HN 0.620 nan 8.180 nan 0.000 0.684 159 D N 0.995 121.527 120.400 0.220 0.000 2.149 159 D HA -0.271 4.368 4.640 -0.002 0.000 0.194 159 D C 2.211 178.581 176.300 0.117 0.000 1.001 159 D CA 1.976 56.059 54.000 0.139 0.000 0.849 159 D CB -0.813 40.026 40.800 0.065 0.000 0.939 159 D HN 0.217 nan 8.370 nan 0.000 0.449 160 A N -0.380 122.500 122.820 0.101 0.000 2.070 160 A HA -0.160 4.159 4.320 -0.002 0.000 0.220 160 A C 1.517 178.973 177.584 -0.212 0.000 1.159 160 A CA 0.933 52.928 52.037 -0.070 0.000 0.656 160 A CB -0.682 18.237 19.000 -0.135 0.000 0.800 160 A HN 0.313 nan 8.150 nan 0.000 0.453 161 Y N -1.637 118.735 120.300 0.120 0.000 2.458 161 Y HA 0.158 4.707 4.550 -0.002 0.000 0.256 161 Y C 2.072 178.001 175.900 0.049 0.000 1.159 161 Y CA 0.383 58.540 58.100 0.096 0.000 1.261 161 Y CB 0.401 38.945 38.460 0.140 0.000 1.119 161 Y HN 0.044 nan 8.280 nan 0.000 0.524 162 K N 0.775 121.266 120.400 0.151 0.000 2.031 162 K HA -0.072 4.247 4.320 -0.002 0.000 0.205 162 K C 1.537 178.163 176.600 0.043 0.000 1.049 162 K CA 1.034 57.374 56.287 0.088 0.000 0.939 162 K CB -0.416 32.129 32.500 0.076 0.000 0.717 162 K HN 0.257 nan 8.250 nan 0.000 0.438 163 N N 0.505 119.217 118.700 0.021 0.000 2.013 163 N HA -0.161 4.578 4.740 -0.002 0.000 0.195 163 N C 0.665 176.174 175.510 -0.003 0.000 1.051 163 N CA 0.840 53.888 53.050 -0.002 0.000 0.851 163 N CB -0.513 37.959 38.487 -0.025 0.000 1.044 163 N HN -0.001 nan 8.380 nan 0.000 0.422 164 L N 0.000 121.216 121.223 -0.011 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 164 L CA 0.000 54.841 54.840 0.002 0.000 0.813 164 L CB 0.000 42.051 42.059 -0.013 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502