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 1c2y_1_P DATA FIRST_RESID 1 DATA SEQUENCE MNELEGYVTK AQSFRFAIVV ARFNEFVTRR LMEGALDTFK KYSVNEDIDV DATA SEQUENCE VWVPGAYELG VTAQALGKSG KYHAIVCLGA VVKGDTSHYD AVVNSASSGV DATA SEQUENCE LSAGLNSGVP CVFGVLTCDN MDQAINRAGG KAGNKGAESA LTAIEMASLF DATA SEQUENCE EHHLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.310 176.300 0.017 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 N N 2.359 121.072 118.700 0.022 0.000 2.621 2 N HA 0.247 4.987 4.740 -0.000 0.000 0.271 2 N C -1.442 174.093 175.510 0.042 0.000 1.181 2 N CA -0.459 52.610 53.050 0.031 0.000 0.805 2 N CB 0.806 39.310 38.487 0.029 0.000 1.351 2 N HN 0.700 nan 8.380 nan 0.000 0.539 3 E N 2.577 122.800 120.200 0.039 0.000 2.059 3 E HA 0.062 4.412 4.350 -0.000 0.000 0.262 3 E C -0.092 176.551 176.600 0.072 0.000 1.230 3 E CA 0.098 56.519 56.400 0.035 0.000 0.951 3 E CB 0.632 30.338 29.700 0.011 0.000 1.038 3 E HN 0.484 nan 8.360 nan 0.000 0.425 4 L N 3.842 125.128 121.223 0.105 0.000 2.356 4 L HA 0.217 4.557 4.340 -0.000 0.000 0.282 4 L C 0.490 177.395 176.870 0.058 0.000 1.132 4 L CA 0.103 55.100 54.840 0.261 0.000 0.923 4 L CB -0.182 42.060 42.059 0.305 0.000 1.278 4 L HN 0.476 nan 8.230 nan 0.000 0.436 5 E N 1.339 121.440 120.200 -0.164 0.000 2.221 5 E HA 0.547 4.897 4.350 -0.000 0.000 0.268 5 E C 0.174 176.389 176.600 -0.641 0.000 0.933 5 E CA -0.651 55.562 56.400 -0.312 0.000 0.809 5 E CB 2.011 31.563 29.700 -0.247 0.000 1.190 5 E HN 0.522 nan 8.360 nan 0.000 0.406 6 G N 1.057 109.602 108.800 -0.425 0.000 2.653 6 G HA2 0.157 4.117 3.960 -0.000 0.000 0.265 6 G HA3 0.157 4.117 3.960 -0.000 0.000 0.265 6 G C -1.254 173.389 174.900 -0.428 0.000 1.237 6 G CA -0.071 44.800 45.100 -0.382 0.000 0.946 6 G HN 0.407 nan 8.290 nan 0.000 0.522 7 Y N -1.160 119.091 120.300 -0.081 0.000 2.350 7 Y HA 0.357 4.907 4.550 -0.000 0.000 0.338 7 Y C 0.775 176.683 175.900 0.014 0.000 0.961 7 Y CA -0.607 57.489 58.100 -0.008 0.000 1.100 7 Y CB 2.350 40.841 38.460 0.052 0.000 1.179 7 Y HN 0.223 nan 8.280 nan 0.000 0.454 8 V N 2.110 122.146 119.914 0.203 0.000 3.235 8 V HA -0.112 4.008 4.120 -0.000 0.000 0.259 8 V C 1.331 177.598 176.094 0.288 0.000 1.133 8 V CA 2.069 64.477 62.300 0.180 0.000 1.128 8 V CB -0.114 31.796 31.823 0.145 0.000 0.757 8 V HN 1.023 nan 8.190 nan 0.000 0.469 9 T N 0.488 115.199 114.554 0.261 0.000 2.896 9 T HA -0.124 4.226 4.350 -0.000 0.000 0.263 9 T C 1.308 176.112 174.700 0.174 0.000 1.050 9 T CA 1.149 63.364 62.100 0.192 0.000 1.140 9 T CB -0.246 68.700 68.868 0.129 0.000 0.877 9 T HN 0.694 nan 8.240 nan 0.000 0.457 10 K N 1.966 122.481 120.400 0.192 0.000 3.226 10 K HA 0.612 4.932 4.320 -0.000 0.000 0.268 10 K C 1.355 178.186 176.600 0.385 0.000 1.217 10 K CA -0.168 56.248 56.287 0.216 0.000 1.242 10 K CB -0.018 32.580 32.500 0.164 0.000 1.389 10 K HN 0.177 nan 8.250 nan 0.000 0.406 11 A N 2.087 125.112 122.820 0.342 0.000 1.822 11 A HA -0.257 4.063 4.320 -0.000 0.000 0.214 11 A C 2.041 179.909 177.584 0.474 0.000 1.245 11 A CA 1.451 53.753 52.037 0.442 0.000 0.608 11 A CB -0.703 18.530 19.000 0.389 0.000 0.896 11 A HN 0.741 nan 8.150 nan 0.000 0.457 12 Q N 1.155 121.134 119.800 0.300 0.000 2.269 12 Q HA -0.379 3.961 4.340 -0.000 0.000 0.221 12 Q C 1.741 177.813 176.000 0.120 0.000 1.064 12 Q CA 3.581 59.500 55.803 0.193 0.000 0.971 12 Q CB -2.141 26.667 28.738 0.117 0.000 1.087 12 Q HN 0.832 nan 8.270 nan 0.000 0.444 13 S N -0.265 115.459 115.700 0.041 0.000 2.442 13 S HA 0.030 4.500 4.470 -0.000 0.000 0.236 13 S C 0.719 175.136 174.600 -0.305 0.000 1.007 13 S CA 0.446 58.542 58.200 -0.174 0.000 0.965 13 S CB -0.459 62.532 63.200 -0.350 0.000 0.773 13 S HN 0.315 nan 8.310 nan 0.000 0.504 14 F N 1.701 121.532 119.950 -0.197 0.000 2.370 14 F HA 0.627 5.154 4.527 -0.000 0.000 0.319 14 F C 0.778 176.369 175.800 -0.348 0.000 1.129 14 F CA -1.167 56.542 58.000 -0.485 0.000 1.109 14 F CB 0.611 39.131 39.000 -0.800 0.000 1.262 14 F HN -0.050 nan 8.300 nan 0.000 0.534 15 R N 1.203 121.715 120.500 0.019 0.000 2.439 15 R HA 0.594 4.934 4.340 -0.000 0.000 0.310 15 R C -1.982 174.208 176.300 -0.184 0.000 0.955 15 R CA -0.252 55.828 56.100 -0.033 0.000 0.853 15 R CB 0.542 30.836 30.300 -0.010 0.000 1.171 15 R HN 0.474 nan 8.270 nan 0.000 0.449 16 F N 1.875 121.919 119.950 0.157 0.000 2.631 16 F HA 0.840 5.367 4.527 -0.000 0.000 0.328 16 F C -0.123 175.622 175.800 -0.091 0.000 1.067 16 F CA -0.941 57.069 58.000 0.016 0.000 0.969 16 F CB 2.410 41.200 39.000 -0.351 0.000 1.332 16 F HN 0.581 nan 8.300 nan 0.000 0.490 17 A N 1.408 124.192 122.820 -0.059 0.000 2.455 17 A HA 0.829 5.149 4.320 -0.000 0.000 0.300 17 A C -1.654 175.816 177.584 -0.190 0.000 1.040 17 A CA -0.483 51.331 52.037 -0.372 0.000 0.697 17 A CB 0.985 19.316 19.000 -1.116 0.000 1.265 17 A HN 0.528 nan 8.150 nan 0.000 0.407 18 I N 1.364 121.835 120.570 -0.166 0.000 2.460 18 I HA 0.558 4.728 4.170 -0.000 0.000 0.298 18 I C -0.411 175.579 176.117 -0.212 0.000 0.989 18 I CA -0.542 60.678 61.300 -0.133 0.000 1.173 18 I CB 2.089 40.025 38.000 -0.106 0.000 1.338 18 I HN 0.330 nan 8.210 nan 0.000 0.456 19 V N 6.116 125.910 119.914 -0.201 0.000 2.483 19 V HA 0.680 4.800 4.120 -0.000 0.000 0.297 19 V C -0.449 175.509 176.094 -0.227 0.000 1.027 19 V CA -0.820 61.358 62.300 -0.203 0.000 0.855 19 V CB 1.643 33.384 31.823 -0.137 0.000 0.995 19 V HN 0.520 nan 8.190 nan 0.000 0.424 20 V N 1.508 121.233 119.914 -0.315 0.000 2.735 20 V HA 1.020 5.140 4.120 -0.000 0.000 0.310 20 V C 0.168 176.233 176.094 -0.049 0.000 1.061 20 V CA -0.906 61.223 62.300 -0.284 0.000 0.913 20 V CB 1.729 33.212 31.823 -0.567 0.000 1.005 20 V HN 1.081 nan 8.190 nan 0.000 0.428 21 A N 3.252 126.114 122.820 0.071 0.000 2.309 21 A HA 0.618 4.938 4.320 -0.000 0.000 0.298 21 A C 1.015 178.822 177.584 0.373 0.000 1.165 21 A CA -0.481 51.686 52.037 0.216 0.000 0.821 21 A CB 0.773 19.867 19.000 0.157 0.000 1.102 21 A HN 1.032 nan 8.150 nan 0.000 0.500 22 R N 1.689 122.441 120.500 0.420 0.000 2.148 22 R HA -0.033 4.307 4.340 -0.000 0.000 0.223 22 R C -0.022 176.428 176.300 0.249 0.000 1.088 22 R CA 0.328 56.629 56.100 0.335 0.000 0.985 22 R CB -0.155 30.219 30.300 0.125 0.000 0.880 22 R HN 0.673 nan 8.270 nan 0.000 0.451 23 F N 2.735 122.760 119.950 0.125 0.000 2.629 23 F HA -0.087 4.440 4.527 -0.000 0.000 0.377 23 F C 0.520 176.384 175.800 0.105 0.000 1.101 23 F CA 0.829 58.885 58.000 0.093 0.000 1.301 23 F CB 0.310 39.360 39.000 0.084 0.000 1.062 23 F HN 0.257 nan 8.300 nan 0.000 0.583 24 N N 2.806 121.581 118.700 0.125 0.000 2.747 24 N HA -0.276 4.464 4.740 -0.000 0.000 0.249 24 N C 1.424 177.056 175.510 0.204 0.000 1.107 24 N CA 1.199 54.373 53.050 0.208 0.000 0.707 24 N CB -1.212 37.490 38.487 0.358 0.000 1.054 24 N HN 0.912 nan 8.380 nan 0.000 0.555 25 E N -0.311 119.979 120.200 0.151 0.000 2.136 25 E HA -0.251 4.099 4.350 -0.000 0.000 0.202 25 E C 1.619 178.316 176.600 0.162 0.000 1.019 25 E CA 1.613 58.109 56.400 0.160 0.000 0.819 25 E CB -0.233 29.511 29.700 0.072 0.000 0.739 25 E HN 0.496 nan 8.360 nan 0.000 0.458 26 F N 0.157 120.129 119.950 0.036 0.000 2.184 26 F HA -0.272 4.255 4.527 -0.000 0.000 0.301 26 F C 1.777 177.604 175.800 0.046 0.000 1.076 26 F CA 1.622 59.641 58.000 0.031 0.000 1.295 26 F CB 0.063 39.071 39.000 0.014 0.000 1.026 26 F HN -0.045 nan 8.300 nan 0.000 0.494 27 V N -0.991 119.061 119.914 0.230 0.000 2.521 27 V HA -0.159 3.961 4.120 -0.000 0.000 0.239 27 V C 2.379 178.518 176.094 0.075 0.000 1.053 27 V CA 1.501 63.889 62.300 0.147 0.000 1.073 27 V CB -0.897 31.040 31.823 0.190 0.000 0.746 27 V HN 0.428 nan 8.190 nan 0.000 0.476 28 T N -0.145 114.478 114.554 0.114 0.000 2.653 28 T HA -0.365 3.985 4.350 -0.000 0.000 0.268 28 T C 1.920 176.667 174.700 0.079 0.000 1.035 28 T CA 2.082 64.238 62.100 0.093 0.000 1.154 28 T CB -0.418 68.545 68.868 0.158 0.000 0.862 28 T HN 0.247 nan 8.240 nan 0.000 0.441 29 R N 1.096 121.679 120.500 0.138 0.000 2.115 29 R HA -0.091 4.249 4.340 -0.000 0.000 0.239 29 R C 2.890 179.208 176.300 0.030 0.000 1.133 29 R CA 1.626 57.814 56.100 0.146 0.000 0.935 29 R CB -0.236 30.120 30.300 0.094 0.000 0.853 29 R HN 0.271 nan 8.270 nan 0.000 0.433 30 R N 0.081 120.563 120.500 -0.029 0.000 2.094 30 R HA -0.167 4.173 4.340 -0.000 0.000 0.239 30 R C 2.217 178.492 176.300 -0.043 0.000 1.137 30 R CA 1.323 57.391 56.100 -0.054 0.000 0.943 30 R CB -1.276 28.977 30.300 -0.079 0.000 0.850 30 R HN 0.227 nan 8.270 nan 0.000 0.433 31 L N 1.265 122.466 121.223 -0.036 0.000 1.997 31 L HA -0.225 4.115 4.340 -0.000 0.000 0.216 31 L C 2.539 179.360 176.870 -0.082 0.000 1.074 31 L CA 1.876 56.682 54.840 -0.056 0.000 0.763 31 L CB -0.727 41.303 42.059 -0.049 0.000 0.890 31 L HN 0.243 nan 8.230 nan 0.000 0.434 32 M N -0.762 118.789 119.600 -0.083 0.000 2.059 32 M HA -0.255 4.225 4.480 -0.000 0.000 0.259 32 M C 2.109 178.368 176.300 -0.068 0.000 1.072 32 M CA 2.022 57.257 55.300 -0.110 0.000 1.117 32 M CB -0.584 31.915 32.600 -0.169 0.000 1.320 32 M HN 0.364 nan 8.290 nan 0.000 0.408 33 E N -0.169 120.009 120.200 -0.036 0.000 2.147 33 E HA -0.206 4.144 4.350 -0.000 0.000 0.199 33 E C 1.902 178.481 176.600 -0.036 0.000 1.005 33 E CA 1.369 57.758 56.400 -0.017 0.000 0.810 33 E CB -0.552 29.141 29.700 -0.011 0.000 0.736 33 E HN 0.778 nan 8.360 nan 0.000 0.460 34 G N 1.154 109.917 108.800 -0.061 0.000 2.433 34 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.216 34 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.216 34 G C 1.715 176.532 174.900 -0.138 0.000 1.186 34 G CA 1.006 46.055 45.100 -0.085 0.000 0.779 34 G HN 0.375 nan 8.290 nan 0.000 0.543 35 A N 0.398 123.112 122.820 -0.176 0.000 1.873 35 A HA -0.041 4.279 4.320 -0.000 0.000 0.218 35 A C 2.403 179.816 177.584 -0.285 0.000 1.193 35 A CA 1.807 53.654 52.037 -0.317 0.000 0.629 35 A CB -0.638 18.217 19.000 -0.241 0.000 0.826 35 A HN 0.321 nan 8.150 nan 0.000 0.447 36 L N 0.532 121.743 121.223 -0.020 0.000 1.956 36 L HA -0.253 4.087 4.340 -0.000 0.000 0.216 36 L C 2.368 179.303 176.870 0.109 0.000 1.073 36 L CA 2.593 57.528 54.840 0.158 0.000 0.762 36 L CB -0.902 41.213 42.059 0.093 0.000 0.889 36 L HN 0.619 nan 8.230 nan 0.000 0.433 37 D N -1.444 118.973 120.400 0.029 0.000 2.154 37 D HA -0.257 4.383 4.640 -0.000 0.000 0.190 37 D C 1.815 178.132 176.300 0.029 0.000 1.003 37 D CA 2.294 56.312 54.000 0.031 0.000 0.849 37 D CB 0.091 40.892 40.800 0.002 0.000 0.942 37 D HN 0.379 nan 8.370 nan 0.000 0.446 38 T N 0.157 114.665 114.554 -0.076 0.000 2.685 38 T HA -0.198 4.152 4.350 -0.000 0.000 0.268 38 T C 1.767 176.456 174.700 -0.019 0.000 1.034 38 T CA 1.336 63.374 62.100 -0.104 0.000 1.149 38 T CB -0.527 68.133 68.868 -0.346 0.000 0.860 38 T HN 0.136 nan 8.240 nan 0.000 0.449 39 F N 1.806 121.745 119.950 -0.019 0.000 2.043 39 F HA -0.118 4.409 4.527 -0.000 0.000 0.297 39 F C 2.395 178.255 175.800 0.101 0.000 1.121 39 F CA 1.147 59.146 58.000 -0.001 0.000 1.199 39 F CB -0.579 38.403 39.000 -0.030 0.000 0.968 39 F HN -0.010 nan 8.300 nan 0.000 0.478 40 K N 0.510 121.089 120.400 0.298 0.000 2.032 40 K HA -0.220 4.100 4.320 -0.000 0.000 0.209 40 K C 2.011 178.705 176.600 0.156 0.000 1.048 40 K CA 1.391 57.794 56.287 0.193 0.000 0.927 40 K CB -0.859 31.723 32.500 0.137 0.000 0.712 40 K HN 0.229 nan 8.250 nan 0.000 0.441 41 K N -0.067 120.423 120.400 0.150 0.000 2.160 41 K HA -0.173 4.147 4.320 -0.000 0.000 0.206 41 K C 0.690 177.303 176.600 0.021 0.000 1.047 41 K CA 1.316 57.658 56.287 0.091 0.000 0.930 41 K CB -0.093 32.491 32.500 0.140 0.000 0.720 41 K HN 0.073 nan 8.250 nan 0.000 0.450 42 Y N 1.263 121.593 120.300 0.050 0.000 2.882 42 Y HA 0.075 4.625 4.550 -0.000 0.000 0.361 42 Y C 0.618 176.583 175.900 0.109 0.000 1.058 42 Y CA 0.136 58.276 58.100 0.066 0.000 1.575 42 Y CB -0.354 38.135 38.460 0.047 0.000 1.383 42 Y HN 0.216 nan 8.280 nan 0.000 0.515 43 S N -2.779 112.997 115.700 0.128 0.000 3.002 43 S HA -0.263 4.207 4.470 -0.000 0.000 0.289 43 S C 0.352 175.052 174.600 0.167 0.000 1.309 43 S CA 0.672 58.942 58.200 0.117 0.000 1.195 43 S CB -2.294 60.951 63.200 0.075 0.000 1.433 43 S HN 0.271 nan 8.310 nan 0.000 0.711 44 V N 2.150 122.212 119.914 0.245 0.000 2.655 44 V HA 0.515 4.635 4.120 -0.000 0.000 0.300 44 V C 0.224 176.428 176.094 0.183 0.000 1.044 44 V CA 0.305 62.763 62.300 0.264 0.000 1.095 44 V CB 1.286 33.347 31.823 0.397 0.000 0.952 44 V HN 0.623 nan 8.190 nan 0.000 0.485 45 N N 4.544 123.329 118.700 0.142 0.000 2.655 45 N HA 0.364 5.104 4.740 -0.000 0.000 0.277 45 N C -0.751 174.798 175.510 0.066 0.000 1.177 45 N CA -0.288 52.818 53.050 0.095 0.000 0.882 45 N CB 1.768 40.301 38.487 0.075 0.000 1.481 45 N HN 0.819 nan 8.380 nan 0.000 0.547 46 E N 1.432 121.667 120.200 0.059 0.000 3.042 46 E HA 0.067 4.417 4.350 -0.000 0.000 0.144 46 E C -1.264 175.362 176.600 0.043 0.000 0.893 46 E CA -0.150 56.273 56.400 0.040 0.000 1.422 46 E CB 0.077 29.797 29.700 0.033 0.000 0.997 46 E HN 0.519 nan 8.360 nan 0.000 0.420 47 D N 1.866 122.293 120.400 0.045 0.000 2.720 47 D HA -0.199 4.441 4.640 -0.000 0.000 0.229 47 D C 0.294 176.616 176.300 0.038 0.000 1.198 47 D CA 0.902 54.928 54.000 0.043 0.000 0.639 47 D CB -0.734 40.091 40.800 0.042 0.000 1.003 47 D HN 0.494 nan 8.370 nan 0.000 0.411 48 I N -1.771 118.806 120.570 0.011 0.000 3.384 48 I HA -0.213 3.957 4.170 -0.000 0.000 0.361 48 I C 0.011 176.133 176.117 0.009 0.000 1.146 48 I CA 0.603 61.895 61.300 -0.014 0.000 1.572 48 I CB -0.220 37.671 38.000 -0.182 0.000 1.239 48 I HN 0.043 nan 8.210 nan 0.000 0.473 49 D N 6.169 126.589 120.400 0.033 0.000 2.308 49 D HA 0.482 5.122 4.640 -0.000 0.000 0.251 49 D C 0.223 176.469 176.300 -0.089 0.000 1.127 49 D CA -0.241 53.763 54.000 0.008 0.000 0.876 49 D CB 1.464 42.304 40.800 0.067 0.000 1.176 49 D HN 0.657 nan 8.370 nan 0.000 0.446 50 V N 0.096 119.960 119.914 -0.083 0.000 2.378 50 V HA 0.579 4.699 4.120 -0.000 0.000 0.288 50 V C -0.373 175.606 176.094 -0.191 0.000 1.016 50 V CA -0.890 61.300 62.300 -0.184 0.000 0.840 50 V CB 1.458 33.152 31.823 -0.215 0.000 0.994 50 V HN 0.238 nan 8.190 nan 0.000 0.431 51 V N 5.079 124.858 119.914 -0.224 0.000 2.370 51 V HA 0.428 4.548 4.120 -0.000 0.000 0.283 51 V C -0.563 175.443 176.094 -0.147 0.000 1.023 51 V CA -0.427 61.804 62.300 -0.115 0.000 0.857 51 V CB 1.268 33.046 31.823 -0.076 0.000 0.985 51 V HN 0.970 nan 8.190 nan 0.000 0.443 52 W N 4.540 125.843 121.300 0.006 0.000 2.338 52 W HA 0.630 5.290 4.660 -0.000 0.000 0.307 52 W C -0.052 176.480 176.519 0.021 0.000 1.167 52 W CA -0.584 56.769 57.345 0.013 0.000 1.208 52 W CB 1.742 31.212 29.460 0.016 0.000 1.228 52 W HN 0.546 nan 8.180 nan 0.000 0.499 53 V N 2.680 122.775 119.914 0.303 0.000 2.823 53 V HA 0.538 4.658 4.120 -0.000 0.000 0.312 53 V C -1.728 174.507 176.094 0.235 0.000 1.072 53 V CA -2.479 59.944 62.300 0.206 0.000 0.937 53 V CB 2.068 33.968 31.823 0.129 0.000 1.013 53 V HN 0.400 nan 8.190 nan 0.000 0.430 54 P HA 0.049 nan 4.420 nan 0.000 0.214 54 P C 0.684 178.124 177.300 0.233 0.000 1.163 54 P CA 1.896 65.107 63.100 0.186 0.000 0.883 54 P CB 0.236 32.017 31.700 0.136 0.000 0.788 55 G N -2.215 106.703 108.800 0.197 0.000 2.533 55 G HA2 0.478 4.438 3.960 -0.000 0.000 0.304 55 G HA3 0.478 4.438 3.960 -0.000 0.000 0.304 55 G C 0.880 175.857 174.900 0.129 0.000 1.263 55 G CA 0.059 45.267 45.100 0.180 0.000 0.964 55 G HN 0.121 nan 8.290 nan 0.000 0.479 56 A N 0.137 122.996 122.820 0.066 0.000 1.986 56 A HA -0.143 4.177 4.320 -0.000 0.000 0.220 56 A C 1.899 179.518 177.584 0.058 0.000 1.171 56 A CA 2.036 54.087 52.037 0.023 0.000 0.640 56 A CB -0.812 18.164 19.000 -0.040 0.000 0.811 56 A HN 0.830 nan 8.150 nan 0.000 0.451 57 Y N 0.690 120.975 120.300 -0.024 0.000 2.114 57 Y HA -0.277 4.273 4.550 -0.000 0.000 0.282 57 Y C 2.318 178.222 175.900 0.005 0.000 1.165 57 Y CA 2.369 60.463 58.100 -0.010 0.000 1.148 57 Y CB -0.150 38.309 38.460 -0.001 0.000 0.972 57 Y HN 0.383 nan 8.280 nan 0.000 0.504 58 E N 0.270 120.603 120.200 0.222 0.000 2.118 58 E HA -0.226 4.124 4.350 -0.000 0.000 0.195 58 E C 2.239 178.871 176.600 0.054 0.000 0.992 58 E CA 1.360 57.846 56.400 0.143 0.000 0.804 58 E CB -0.638 29.142 29.700 0.134 0.000 0.741 58 E HN 0.518 nan 8.360 nan 0.000 0.458 59 L N 0.075 121.310 121.223 0.019 0.000 2.030 59 L HA -0.321 4.019 4.340 -0.000 0.000 0.222 59 L C 2.325 179.180 176.870 -0.024 0.000 1.082 59 L CA 1.702 56.530 54.840 -0.019 0.000 0.785 59 L CB -1.472 40.556 42.059 -0.052 0.000 0.895 59 L HN 0.327 nan 8.230 nan 0.000 0.439 60 G N 0.519 109.291 108.800 -0.047 0.000 2.777 60 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.217 60 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.217 60 G C 1.570 176.460 174.900 -0.016 0.000 1.295 60 G CA 2.376 47.447 45.100 -0.048 0.000 0.800 60 G HN 0.376 nan 8.290 nan 0.000 0.637 61 V N -1.244 118.669 119.914 -0.002 0.000 2.332 61 V HA -0.174 3.946 4.120 -0.000 0.000 0.248 61 V C 2.710 178.816 176.094 0.020 0.000 1.055 61 V CA 2.957 65.268 62.300 0.018 0.000 1.038 61 V CB -1.607 30.238 31.823 0.037 0.000 0.651 61 V HN 0.369 nan 8.190 nan 0.000 0.450 62 T N 1.229 115.795 114.554 0.021 0.000 2.635 62 T HA -0.172 4.178 4.350 -0.000 0.000 0.267 62 T C 2.207 176.907 174.700 -0.000 0.000 1.040 62 T CA 2.466 64.575 62.100 0.015 0.000 1.156 62 T CB -0.774 68.101 68.868 0.013 0.000 0.863 62 T HN 0.828 nan 8.240 nan 0.000 0.430 63 A N 1.354 124.167 122.820 -0.011 0.000 1.865 63 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 63 A C 2.276 179.866 177.584 0.009 0.000 1.191 63 A CA 2.352 54.379 52.037 -0.017 0.000 0.623 63 A CB -1.112 17.879 19.000 -0.016 0.000 0.826 63 A HN 0.535 nan 8.150 nan 0.000 0.444 64 Q N -0.059 119.750 119.800 0.014 0.000 2.084 64 Q HA -0.271 4.069 4.340 -0.000 0.000 0.215 64 Q C 1.979 178.000 176.000 0.036 0.000 1.020 64 Q CA 3.306 59.123 55.803 0.025 0.000 0.887 64 Q CB -0.704 28.045 28.738 0.020 0.000 0.975 64 Q HN 0.619 nan 8.270 nan 0.000 0.413 65 A N 0.326 123.168 122.820 0.036 0.000 1.829 65 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 65 A C 2.192 179.819 177.584 0.072 0.000 1.207 65 A CA 1.857 53.922 52.037 0.048 0.000 0.622 65 A CB -1.226 17.801 19.000 0.046 0.000 0.846 65 A HN 0.519 nan 8.150 nan 0.000 0.447 66 L N -0.624 120.643 121.223 0.074 0.000 2.064 66 L HA -0.277 4.063 4.340 -0.000 0.000 0.216 66 L C 2.777 179.764 176.870 0.195 0.000 1.077 66 L CA 1.519 56.442 54.840 0.137 0.000 0.766 66 L CB -1.236 40.802 42.059 -0.034 0.000 0.890 66 L HN 0.584 nan 8.230 nan 0.000 0.435 67 G N -0.127 108.739 108.800 0.110 0.000 2.433 67 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.216 67 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.216 67 G C 1.662 176.619 174.900 0.094 0.000 1.186 67 G CA 0.513 45.679 45.100 0.110 0.000 0.779 67 G HN 0.309 nan 8.290 nan 0.000 0.543 68 K N 0.942 121.385 120.400 0.071 0.000 2.283 68 K HA -0.059 4.261 4.320 -0.000 0.000 0.202 68 K C 2.746 179.370 176.600 0.040 0.000 1.048 68 K CA 1.111 57.428 56.287 0.050 0.000 0.948 68 K CB -0.053 32.471 32.500 0.041 0.000 0.742 68 K HN 0.461 nan 8.250 nan 0.000 0.458 69 S N -0.088 115.647 115.700 0.058 0.000 2.547 69 S HA -0.044 4.426 4.470 -0.000 0.000 0.235 69 S C 1.596 176.176 174.600 -0.034 0.000 0.980 69 S CA 0.765 58.980 58.200 0.025 0.000 0.941 69 S CB -0.412 62.825 63.200 0.062 0.000 0.763 69 S HN 0.442 nan 8.310 nan 0.000 0.532 70 G N 1.713 110.502 108.800 -0.018 0.000 2.200 70 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.268 70 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.268 70 G C 0.861 175.646 174.900 -0.191 0.000 0.986 70 G CA 1.044 46.102 45.100 -0.070 0.000 0.677 70 G HN 0.636 nan 8.290 nan 0.000 0.532 71 K N -1.310 118.913 120.400 -0.295 0.000 2.167 71 K HA 0.128 4.448 4.320 -0.000 0.000 0.203 71 K C 0.592 176.713 176.600 -0.797 0.000 1.052 71 K CA 0.881 56.807 56.287 -0.600 0.000 0.956 71 K CB 0.128 32.128 32.500 -0.834 0.000 0.735 71 K HN 0.550 nan 8.250 nan 0.000 0.451 72 Y N -0.827 119.364 120.300 -0.181 0.000 2.528 72 Y HA 0.210 4.760 4.550 -0.000 0.000 0.335 72 Y C 1.082 176.822 175.900 -0.267 0.000 1.093 72 Y CA -0.890 57.084 58.100 -0.209 0.000 1.134 72 Y CB 0.930 39.353 38.460 -0.062 0.000 1.253 72 Y HN -0.068 nan 8.280 nan 0.000 0.478 73 H N 0.267 119.372 119.070 0.060 0.000 2.547 73 H HA 0.587 5.143 4.556 -0.000 0.000 0.272 73 H C -0.150 175.235 175.328 0.095 0.000 0.971 73 H CA 0.632 56.721 56.048 0.067 0.000 1.245 73 H CB 0.580 30.375 29.762 0.056 0.000 1.440 73 H HN 0.603 nan 8.280 nan 0.000 0.540 74 A N 1.300 124.293 122.820 0.288 0.000 2.555 74 A HA 0.505 4.825 4.320 -0.000 0.000 0.297 74 A C -1.446 176.318 177.584 0.299 0.000 1.060 74 A CA -0.841 51.370 52.037 0.289 0.000 0.710 74 A CB 1.230 20.457 19.000 0.378 0.000 1.282 74 A HN 0.189 nan 8.150 nan 0.000 0.399 75 I N 0.332 120.980 120.570 0.131 0.000 2.465 75 I HA 0.796 4.966 4.170 -0.000 0.000 0.291 75 I C -0.701 175.426 176.117 0.017 0.000 1.014 75 I CA -1.157 60.162 61.300 0.031 0.000 1.093 75 I CB 0.862 38.827 38.000 -0.058 0.000 1.267 75 I HN 0.486 nan 8.210 nan 0.000 0.431 76 V N 6.108 126.022 119.914 -0.001 0.000 2.417 76 V HA 0.539 4.659 4.120 -0.000 0.000 0.291 76 V C -0.314 175.726 176.094 -0.090 0.000 1.024 76 V CA -0.141 62.136 62.300 -0.038 0.000 0.861 76 V CB 1.278 33.085 31.823 -0.027 0.000 0.985 76 V HN 0.992 nan 8.190 nan 0.000 0.436 77 C N 7.638 126.869 119.300 -0.115 0.000 2.303 77 C HA 0.753 5.213 4.460 -0.000 0.000 0.326 77 C C -0.365 174.497 174.990 -0.213 0.000 1.285 77 C CA -1.046 57.879 59.018 -0.154 0.000 1.675 77 C CB 0.160 27.816 27.740 -0.140 0.000 2.289 77 C HN 0.697 nan 8.230 nan 0.000 0.512 78 L N 2.966 124.069 121.223 -0.200 0.000 2.342 78 L HA 0.982 5.322 4.340 -0.000 0.000 0.271 78 L C 0.556 177.327 176.870 -0.165 0.000 1.008 78 L CA 0.508 55.228 54.840 -0.200 0.000 0.818 78 L CB 1.631 43.586 42.059 -0.173 0.000 1.296 78 L HN 1.056 nan 8.230 nan 0.000 0.427 79 G N 0.897 109.604 108.800 -0.156 0.000 2.451 79 G HA2 0.752 4.712 3.960 -0.000 0.000 0.292 79 G HA3 0.752 4.712 3.960 -0.000 0.000 0.292 79 G C -2.286 172.577 174.900 -0.061 0.000 1.427 79 G CA 0.009 45.061 45.100 -0.079 0.000 0.792 79 G HN 0.771 nan 8.290 nan 0.000 0.498 80 A N -0.829 122.001 122.820 0.018 0.000 2.456 80 A HA 0.761 5.081 4.320 -0.000 0.000 0.288 80 A C -1.270 176.360 177.584 0.076 0.000 1.042 80 A CA -0.217 51.850 52.037 0.050 0.000 0.738 80 A CB 1.813 20.872 19.000 0.098 0.000 1.266 80 A HN 2.150 nan 8.150 nan 0.000 0.407 81 V N 5.038 124.987 119.914 0.059 0.000 2.357 81 V HA 0.621 4.741 4.120 -0.000 0.000 0.281 81 V C -0.301 175.938 176.094 0.241 0.000 1.015 81 V CA -0.379 61.958 62.300 0.063 0.000 0.827 81 V CB 1.158 32.943 31.823 -0.065 0.000 1.018 81 V HN 1.451 nan 8.190 nan 0.000 0.432 82 V N 3.801 123.863 119.914 0.247 0.000 2.583 82 V HA 0.507 4.627 4.120 -0.000 0.000 0.287 82 V C 0.536 176.759 176.094 0.215 0.000 1.051 82 V CA -0.712 61.728 62.300 0.232 0.000 1.010 82 V CB 1.099 33.011 31.823 0.148 0.000 0.988 82 V HN 0.970 nan 8.190 nan 0.000 0.478 83 K N 3.844 124.203 120.400 -0.069 0.000 2.021 83 K HA 0.244 4.564 4.320 -0.000 0.000 0.238 83 K C 1.300 177.785 176.600 -0.192 0.000 1.149 83 K CA 0.640 56.583 56.287 -0.573 0.000 1.105 83 K CB -0.270 31.610 32.500 -1.034 0.000 1.246 83 K HN 1.024 nan 8.250 nan 0.000 0.307 84 G N 3.163 111.948 108.800 -0.026 0.000 2.454 84 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.214 84 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.214 84 G C 0.511 175.401 174.900 -0.017 0.000 1.217 84 G CA 0.932 46.037 45.100 0.008 0.000 0.799 84 G HN 0.626 nan 8.290 nan 0.000 0.538 85 D N -1.358 119.045 120.400 0.004 0.000 2.874 85 D HA 0.080 4.720 4.640 -0.000 0.000 0.165 85 D C 1.136 177.450 176.300 0.024 0.000 1.410 85 D CA 0.669 54.673 54.000 0.006 0.000 1.561 85 D CB -0.465 40.347 40.800 0.020 0.000 1.417 85 D HN 0.346 nan 8.370 nan 0.000 0.196 86 T N -0.079 114.517 114.554 0.070 0.000 2.698 86 T HA 0.077 4.427 4.350 -0.000 0.000 0.295 86 T C 1.466 176.255 174.700 0.149 0.000 1.007 86 T CA 0.338 62.498 62.100 0.100 0.000 0.980 86 T CB 0.958 69.900 68.868 0.122 0.000 1.036 86 T HN 0.152 nan 8.240 nan 0.000 0.526 87 S N -0.802 114.977 115.700 0.131 0.000 2.500 87 S HA -0.223 4.247 4.470 -0.000 0.000 0.239 87 S C 1.803 176.502 174.600 0.164 0.000 0.989 87 S CA 0.929 59.215 58.200 0.142 0.000 0.951 87 S CB -1.111 62.137 63.200 0.081 0.000 0.759 87 S HN 0.810 nan 8.310 nan 0.000 0.523 88 H N 0.537 119.667 119.070 0.100 0.000 2.357 88 H HA -0.220 4.336 4.556 -0.000 0.000 0.296 88 H C 1.735 177.123 175.328 0.100 0.000 1.108 88 H CA 2.224 58.318 56.048 0.078 0.000 1.273 88 H CB -0.740 29.058 29.762 0.061 0.000 1.367 88 H HN 0.710 nan 8.280 nan 0.000 0.498 89 Y N 2.125 122.514 120.300 0.147 0.000 2.014 89 Y HA -0.315 4.235 4.550 -0.000 0.000 0.272 89 Y C 2.348 178.279 175.900 0.051 0.000 1.164 89 Y CA 2.338 60.487 58.100 0.082 0.000 1.114 89 Y CB -0.643 37.852 38.460 0.060 0.000 0.961 89 Y HN 0.217 nan 8.280 nan 0.000 0.489 90 D N 0.534 120.996 120.400 0.102 0.000 2.137 90 D HA -0.330 4.310 4.640 -0.000 0.000 0.189 90 D C 2.340 178.587 176.300 -0.089 0.000 0.998 90 D CA 1.854 55.827 54.000 -0.045 0.000 0.839 90 D CB -1.000 39.842 40.800 0.069 0.000 0.962 90 D HN 0.529 nan 8.370 nan 0.000 0.446 91 A N 1.242 124.030 122.820 -0.052 0.000 1.873 91 A HA -0.279 4.041 4.320 -0.000 0.000 0.219 91 A C 2.684 180.253 177.584 -0.024 0.000 1.269 91 A CA 2.922 54.919 52.037 -0.067 0.000 0.671 91 A CB -1.208 17.680 19.000 -0.187 0.000 0.842 91 A HN 0.173 nan 8.150 nan 0.000 0.460 92 V N -0.518 119.388 119.914 -0.014 0.000 2.219 92 V HA -0.308 3.812 4.120 -0.000 0.000 0.248 92 V C 2.552 178.613 176.094 -0.054 0.000 1.053 92 V CA 2.219 64.548 62.300 0.048 0.000 1.009 92 V CB -1.228 30.610 31.823 0.025 0.000 0.636 92 V HN 0.414 nan 8.190 nan 0.000 0.445 93 V N 0.902 120.711 119.914 -0.174 0.000 2.277 93 V HA -0.367 3.753 4.120 -0.000 0.000 0.253 93 V C 2.338 178.370 176.094 -0.103 0.000 1.067 93 V CA 2.551 64.732 62.300 -0.198 0.000 1.047 93 V CB -1.013 30.545 31.823 -0.441 0.000 0.649 93 V HN 0.608 nan 8.190 nan 0.000 0.447 94 N N 0.167 118.800 118.700 -0.111 0.000 2.028 94 N HA -0.129 4.611 4.740 -0.000 0.000 0.194 94 N C 2.098 177.549 175.510 -0.098 0.000 1.050 94 N CA 1.887 54.882 53.050 -0.092 0.000 0.848 94 N CB -0.696 37.746 38.487 -0.075 0.000 1.038 94 N HN 0.448 nan 8.380 nan 0.000 0.423 95 S N 1.383 117.009 115.700 -0.123 0.000 2.372 95 S HA -0.175 4.295 4.470 -0.000 0.000 0.227 95 S C 2.133 176.586 174.600 -0.245 0.000 1.044 95 S CA 1.415 59.457 58.200 -0.262 0.000 1.050 95 S CB -0.519 62.375 63.200 -0.509 0.000 0.901 95 S HN 0.539 nan 8.310 nan 0.000 0.447 96 A N 1.297 124.032 122.820 -0.141 0.000 1.841 96 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 96 A C 2.329 179.977 177.584 0.107 0.000 1.199 96 A CA 2.305 54.319 52.037 -0.038 0.000 0.621 96 A CB -1.539 17.469 19.000 0.013 0.000 0.835 96 A HN 0.488 nan 8.150 nan 0.000 0.445 97 S N -0.717 115.103 115.700 0.200 0.000 2.369 97 S HA -0.241 4.229 4.470 -0.000 0.000 0.225 97 S C 2.377 176.962 174.600 -0.024 0.000 1.043 97 S CA 2.486 60.751 58.200 0.109 0.000 1.074 97 S CB -0.751 62.318 63.200 -0.219 0.000 0.962 97 S HN 0.764 nan 8.310 nan 0.000 0.433 98 S N 0.358 116.014 115.700 -0.074 0.000 2.372 98 S HA -0.103 4.367 4.470 -0.000 0.000 0.227 98 S C 2.024 176.588 174.600 -0.060 0.000 1.044 98 S CA 2.110 60.262 58.200 -0.080 0.000 1.050 98 S CB -1.471 61.673 63.200 -0.093 0.000 0.901 98 S HN 0.762 nan 8.310 nan 0.000 0.447 99 G N 0.958 109.712 108.800 -0.077 0.000 2.545 99 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.217 99 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.217 99 G C 1.539 176.430 174.900 -0.016 0.000 1.218 99 G CA 1.339 46.395 45.100 -0.072 0.000 0.787 99 G HN 0.502 nan 8.290 nan 0.000 0.571 100 V N 0.669 120.604 119.914 0.034 0.000 2.324 100 V HA -0.186 3.934 4.120 -0.000 0.000 0.250 100 V C 2.716 178.839 176.094 0.049 0.000 1.060 100 V CA 1.783 64.127 62.300 0.073 0.000 1.042 100 V CB -0.578 31.372 31.823 0.211 0.000 0.650 100 V HN 0.335 nan 8.190 nan 0.000 0.450 101 L N 0.212 121.448 121.223 0.022 0.000 1.948 101 L HA -0.152 4.188 4.340 -0.000 0.000 0.212 101 L C 2.639 179.510 176.870 0.001 0.000 1.074 101 L CA 2.428 57.264 54.840 -0.007 0.000 0.753 101 L CB -1.026 41.005 42.059 -0.046 0.000 0.888 101 L HN 0.305 nan 8.230 nan 0.000 0.432 102 S N -0.020 115.674 115.700 -0.009 0.000 2.381 102 S HA -0.341 4.129 4.470 -0.000 0.000 0.230 102 S C 2.043 176.649 174.600 0.010 0.000 1.052 102 S CA 1.594 59.792 58.200 -0.004 0.000 1.068 102 S CB -0.994 62.197 63.200 -0.015 0.000 0.918 102 S HN 0.705 nan 8.310 nan 0.000 0.448 103 A N 1.655 124.481 122.820 0.011 0.000 1.849 103 A HA -0.056 4.264 4.320 -0.000 0.000 0.217 103 A C 2.440 180.046 177.584 0.036 0.000 1.202 103 A CA 2.139 54.189 52.037 0.021 0.000 0.629 103 A CB -1.754 17.256 19.000 0.017 0.000 0.834 103 A HN 0.556 nan 8.150 nan 0.000 0.447 104 G N -0.312 108.511 108.800 0.038 0.000 2.529 104 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.219 104 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.219 104 G C 1.431 176.372 174.900 0.069 0.000 1.177 104 G CA 1.325 46.456 45.100 0.052 0.000 0.773 104 G HN 0.340 nan 8.290 nan 0.000 0.573 105 L N 0.997 122.252 121.223 0.052 0.000 1.976 105 L HA -0.070 4.270 4.340 -0.000 0.000 0.209 105 L C 2.701 179.604 176.870 0.056 0.000 1.071 105 L CA 1.726 56.599 54.840 0.055 0.000 0.746 105 L CB -1.537 40.542 42.059 0.033 0.000 0.890 105 L HN 0.215 nan 8.230 nan 0.000 0.432 106 N N 0.208 118.933 118.700 0.042 0.000 2.120 106 N HA -0.155 4.585 4.740 -0.000 0.000 0.188 106 N C 1.994 177.534 175.510 0.049 0.000 1.024 106 N CA 1.693 54.766 53.050 0.038 0.000 0.852 106 N CB -0.413 38.090 38.487 0.028 0.000 1.003 106 N HN 0.434 nan 8.380 nan 0.000 0.424 107 S N -0.965 114.770 115.700 0.059 0.000 2.461 107 S HA 0.134 4.604 4.470 -0.000 0.000 0.228 107 S C 1.610 176.267 174.600 0.095 0.000 1.005 107 S CA 0.802 59.044 58.200 0.069 0.000 0.942 107 S CB -0.290 62.953 63.200 0.071 0.000 0.776 107 S HN 0.470 nan 8.310 nan 0.000 0.514 108 G N 0.352 109.221 108.800 0.115 0.000 2.155 108 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.257 108 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.257 108 G C -0.005 175.049 174.900 0.256 0.000 0.983 108 G CA 0.271 45.474 45.100 0.173 0.000 0.676 108 G HN 0.853 nan 8.290 nan 0.000 0.528 109 V N 0.555 120.576 119.914 0.178 0.000 2.459 109 V HA 0.492 4.612 4.120 -0.000 0.000 0.295 109 V C -1.962 174.175 176.094 0.072 0.000 1.029 109 V CA -2.089 60.303 62.300 0.153 0.000 0.874 109 V CB 2.059 33.956 31.823 0.123 0.000 0.985 109 V HN 0.037 nan 8.190 nan 0.000 0.438 110 P HA 0.122 nan 4.420 nan 0.000 0.262 110 P C -0.775 176.516 177.300 -0.016 0.000 1.199 110 P CA 0.080 63.120 63.100 -0.101 0.000 0.763 110 P CB 0.093 31.624 31.700 -0.282 0.000 0.790 111 C N 4.731 124.031 119.300 0.000 0.000 2.293 111 C HA 0.299 4.759 4.460 -0.000 0.000 0.323 111 C C 0.277 175.278 174.990 0.018 0.000 1.240 111 C CA -0.709 58.318 59.018 0.014 0.000 1.497 111 C CB 0.517 28.271 27.740 0.025 0.000 2.171 111 C HN 0.323 nan 8.230 nan 0.000 0.465 112 V N 3.665 123.579 119.914 0.001 0.000 2.488 112 V HA 0.091 4.211 4.120 -0.000 0.000 0.277 112 V C 0.089 176.198 176.094 0.025 0.000 1.046 112 V CA -0.037 62.264 62.300 0.002 0.000 0.986 112 V CB 0.436 32.230 31.823 -0.048 0.000 0.989 112 V HN 0.770 nan 8.190 nan 0.000 0.475 113 F N 4.842 124.751 119.950 -0.068 0.000 2.619 113 F HA 0.529 5.056 4.527 -0.000 0.000 0.350 113 F C 1.091 176.851 175.800 -0.067 0.000 1.259 113 F CA -0.540 57.421 58.000 -0.065 0.000 1.204 113 F CB 0.097 39.060 39.000 -0.061 0.000 1.556 113 F HN 0.519 nan 8.300 nan 0.000 0.650 114 G N 5.334 113.941 108.800 -0.322 0.000 4.198 114 G HA2 0.409 4.369 3.960 -0.000 0.000 0.282 114 G HA3 0.409 4.369 3.960 -0.000 0.000 0.282 114 G C -1.188 173.482 174.900 -0.383 0.000 1.262 114 G CA -0.202 44.741 45.100 -0.262 0.000 1.473 114 G HN 0.506 nan 8.290 nan 0.000 0.624 115 V N 1.477 120.995 119.914 -0.660 0.000 2.487 115 V HA 0.627 4.747 4.120 -0.000 0.000 0.298 115 V C -0.328 175.627 176.094 -0.231 0.000 1.028 115 V CA -1.100 60.888 62.300 -0.520 0.000 0.860 115 V CB 1.478 32.866 31.823 -0.726 0.000 0.991 115 V HN 0.236 nan 8.190 nan 0.000 0.427 116 L N 5.828 127.000 121.223 -0.086 0.000 2.397 116 L HA 0.498 4.838 4.340 -0.000 0.000 0.271 116 L C 0.787 177.698 176.870 0.069 0.000 1.148 116 L CA 0.236 55.089 54.840 0.022 0.000 0.825 116 L CB 1.547 43.629 42.059 0.038 0.000 1.117 116 L HN 0.926 nan 8.230 nan 0.000 0.456 117 T N -1.990 112.639 114.554 0.126 0.000 3.697 117 T HA 0.280 4.630 4.350 -0.000 0.000 0.260 117 T C -0.016 174.834 174.700 0.251 0.000 0.998 117 T CA -0.619 61.588 62.100 0.178 0.000 1.128 117 T CB -0.352 68.597 68.868 0.134 0.000 1.082 117 T HN 0.434 nan 8.240 nan 0.000 0.541 118 C N 1.319 120.733 119.300 0.189 0.000 2.470 118 C HA 0.399 4.859 4.460 -0.000 0.000 0.350 118 C C 1.740 176.805 174.990 0.124 0.000 1.341 118 C CA -0.418 58.684 59.018 0.140 0.000 2.440 118 C CB 0.840 28.634 27.740 0.090 0.000 2.295 118 C HN 0.632 nan 8.230 nan 0.000 0.645 119 D N 0.785 121.202 120.400 0.029 0.000 2.178 119 D HA -0.013 4.627 4.640 -0.000 0.000 0.217 119 D C 0.300 176.578 176.300 -0.037 0.000 0.992 119 D CA 1.218 55.174 54.000 -0.073 0.000 0.895 119 D CB -0.420 40.327 40.800 -0.087 0.000 1.031 119 D HN 0.767 nan 8.370 nan 0.000 0.453 120 N N -0.052 118.640 118.700 -0.014 0.000 2.515 120 N HA 0.088 4.828 4.740 -0.000 0.000 0.279 120 N C 0.712 176.235 175.510 0.022 0.000 1.164 120 N CA -0.423 52.626 53.050 -0.003 0.000 0.982 120 N CB 1.245 39.725 38.487 -0.010 0.000 1.170 120 N HN -0.185 nan 8.380 nan 0.000 0.474 121 M N 0.504 120.116 119.600 0.020 0.000 2.089 121 M HA -0.250 4.230 4.480 -0.000 0.000 0.257 121 M C 1.422 177.742 176.300 0.033 0.000 1.071 121 M CA 1.777 57.095 55.300 0.029 0.000 1.096 121 M CB -0.991 31.604 32.600 -0.009 0.000 1.330 121 M HN 0.852 nan 8.290 nan 0.000 0.403 122 D N -0.871 119.538 120.400 0.015 0.000 2.116 122 D HA -0.252 4.388 4.640 -0.000 0.000 0.193 122 D C 1.779 178.100 176.300 0.034 0.000 0.998 122 D CA 2.033 56.046 54.000 0.021 0.000 0.836 122 D CB -0.146 40.659 40.800 0.008 0.000 0.951 122 D HN 0.654 nan 8.370 nan 0.000 0.449 123 Q N 0.336 120.155 119.800 0.031 0.000 2.077 123 Q HA -0.181 4.159 4.340 -0.000 0.000 0.206 123 Q C 2.380 178.407 176.000 0.046 0.000 0.989 123 Q CA 1.742 57.565 55.803 0.034 0.000 0.853 123 Q CB -0.235 28.523 28.738 0.034 0.000 0.907 123 Q HN 0.331 nan 8.270 nan 0.000 0.418 124 A N 1.394 124.249 122.820 0.059 0.000 1.851 124 A HA -0.220 4.100 4.320 -0.000 0.000 0.216 124 A C 2.038 179.667 177.584 0.074 0.000 1.195 124 A CA 1.576 53.656 52.037 0.072 0.000 0.622 124 A CB -0.771 18.285 19.000 0.093 0.000 0.831 124 A HN 0.316 nan 8.150 nan 0.000 0.444 125 I N 0.987 121.611 120.570 0.090 0.000 2.229 125 I HA -0.302 3.868 4.170 -0.000 0.000 0.250 125 I C 1.939 178.097 176.117 0.068 0.000 1.096 125 I CA 1.601 62.965 61.300 0.107 0.000 1.358 125 I CB -1.779 36.290 38.000 0.114 0.000 1.047 125 I HN 0.405 nan 8.210 nan 0.000 0.422 126 N N 0.637 119.367 118.700 0.050 0.000 2.270 126 N HA -0.119 4.621 4.740 -0.000 0.000 0.181 126 N C 1.792 177.316 175.510 0.024 0.000 1.016 126 N CA 0.734 53.804 53.050 0.034 0.000 0.870 126 N CB -0.034 38.469 38.487 0.027 0.000 0.979 126 N HN 0.345 nan 8.380 nan 0.000 0.431 127 R N 0.901 121.418 120.500 0.027 0.000 2.236 127 R HA 0.124 4.464 4.340 -0.000 0.000 0.208 127 R C 0.676 176.979 176.300 0.005 0.000 1.036 127 R CA 0.031 56.140 56.100 0.015 0.000 1.001 127 R CB -0.339 29.973 30.300 0.020 0.000 0.896 127 R HN 0.051 nan 8.270 nan 0.000 0.464 128 A N 0.405 123.235 122.820 0.017 0.000 3.258 128 A HA 0.480 4.800 4.320 -0.000 0.000 0.275 128 A C 0.734 178.317 177.584 -0.001 0.000 1.452 128 A CA 0.267 52.307 52.037 0.006 0.000 1.120 128 A CB -0.540 18.474 19.000 0.025 0.000 1.107 128 A HN 0.339 nan 8.150 nan 0.000 0.651 129 G N -1.100 107.696 108.800 -0.008 0.000 2.130 129 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.216 129 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.216 129 G C 0.637 175.539 174.900 0.003 0.000 0.999 129 G CA 0.199 45.294 45.100 -0.009 0.000 0.686 129 G HN 1.370 nan 8.290 nan 0.000 0.515 130 G N -0.190 108.616 108.800 0.010 0.000 2.736 130 G HA2 0.610 4.570 3.960 -0.000 0.000 0.229 130 G HA3 0.610 4.570 3.960 -0.000 0.000 0.229 130 G C 1.009 175.914 174.900 0.009 0.000 1.380 130 G CA 0.163 45.273 45.100 0.016 0.000 1.040 130 G HN 0.786 nan 8.290 nan 0.000 0.568 131 K N -1.018 119.389 120.400 0.011 0.000 2.555 131 K HA 0.291 4.611 4.320 -0.000 0.000 0.193 131 K C 1.335 177.938 176.600 0.005 0.000 1.032 131 K CA 1.083 57.374 56.287 0.007 0.000 1.004 131 K CB 0.211 32.715 32.500 0.008 0.000 0.804 131 K HN 0.261 nan 8.250 nan 0.000 0.496 132 A N 1.158 123.982 122.820 0.006 0.000 2.387 132 A HA 0.473 4.793 4.320 -0.000 0.000 0.234 132 A C 0.922 178.504 177.584 -0.004 0.000 1.253 132 A CA 0.164 52.203 52.037 0.004 0.000 0.894 132 A CB -0.205 18.801 19.000 0.010 0.000 0.963 132 A HN 0.549 nan 8.150 nan 0.000 0.508 133 G N 0.081 108.877 108.800 -0.007 0.000 2.527 133 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.227 133 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.227 133 G C -0.500 174.387 174.900 -0.021 0.000 1.291 133 G CA -0.047 45.043 45.100 -0.017 0.000 0.904 133 G HN 0.962 nan 8.290 nan 0.000 0.577 134 N N 0.129 118.807 118.700 -0.037 0.000 2.581 134 N HA 0.269 5.009 4.740 -0.000 0.000 0.279 134 N C 0.838 176.308 175.510 -0.067 0.000 1.124 134 N CA -0.175 52.847 53.050 -0.047 0.000 0.833 134 N CB 1.599 40.054 38.487 -0.055 0.000 1.338 134 N HN 0.735 nan 8.380 nan 0.000 0.533 135 K N 2.144 122.510 120.400 -0.057 0.000 2.063 135 K HA -0.109 4.211 4.320 -0.000 0.000 0.208 135 K C 1.640 178.174 176.600 -0.110 0.000 1.048 135 K CA 1.883 58.127 56.287 -0.072 0.000 0.928 135 K CB -0.240 32.228 32.500 -0.053 0.000 0.713 135 K HN 0.652 nan 8.250 nan 0.000 0.442 136 G N 0.669 109.402 108.800 -0.112 0.000 2.586 136 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.218 136 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.218 136 G C 1.548 176.326 174.900 -0.204 0.000 1.216 136 G CA 1.477 46.489 45.100 -0.147 0.000 0.786 136 G HN 0.471 nan 8.290 nan 0.000 0.583 137 A N 0.842 123.548 122.820 -0.189 0.000 1.873 137 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 137 A C 2.189 179.604 177.584 -0.281 0.000 1.193 137 A CA 2.285 54.176 52.037 -0.242 0.000 0.629 137 A CB -0.664 18.236 19.000 -0.167 0.000 0.826 137 A HN 0.520 nan 8.150 nan 0.000 0.447 138 E N -0.070 120.008 120.200 -0.204 0.000 2.070 138 E HA -0.176 4.174 4.350 -0.000 0.000 0.197 138 E C 2.353 178.814 176.600 -0.231 0.000 1.004 138 E CA 1.602 57.885 56.400 -0.194 0.000 0.805 138 E CB -0.253 29.371 29.700 -0.128 0.000 0.744 138 E HN 0.614 nan 8.360 nan 0.000 0.451 139 S N 0.762 116.333 115.700 -0.216 0.000 2.359 139 S HA -0.244 4.226 4.470 -0.000 0.000 0.224 139 S C 2.140 176.552 174.600 -0.313 0.000 1.035 139 S CA 1.080 59.152 58.200 -0.214 0.000 1.018 139 S CB -0.402 62.690 63.200 -0.180 0.000 0.876 139 S HN 0.437 nan 8.310 nan 0.000 0.448 140 A N 2.345 124.880 122.820 -0.474 0.000 1.851 140 A HA -0.094 4.226 4.320 -0.000 0.000 0.216 140 A C 2.116 179.268 177.584 -0.719 0.000 1.195 140 A CA 1.470 52.995 52.037 -0.854 0.000 0.622 140 A CB -1.024 17.178 19.000 -1.330 0.000 0.831 140 A HN 0.412 nan 8.150 nan 0.000 0.444 141 L N -0.005 120.850 121.223 -0.613 0.000 2.021 141 L HA -0.196 4.144 4.340 -0.000 0.000 0.215 141 L C 2.446 179.089 176.870 -0.378 0.000 1.074 141 L CA 2.929 57.440 54.840 -0.549 0.000 0.760 141 L CB -1.728 40.040 42.059 -0.485 0.000 0.889 141 L HN 0.451 nan 8.230 nan 0.000 0.433 142 T N 0.367 114.741 114.554 -0.299 0.000 2.708 142 T HA -0.153 4.197 4.350 -0.000 0.000 0.266 142 T C 1.953 176.536 174.700 -0.195 0.000 1.037 142 T CA 1.479 63.452 62.100 -0.211 0.000 1.146 142 T CB -0.307 68.463 68.868 -0.162 0.000 0.865 142 T HN 0.569 nan 8.240 nan 0.000 0.435 143 A N 1.376 124.067 122.820 -0.214 0.000 1.884 143 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 143 A C 2.230 179.762 177.584 -0.088 0.000 1.197 143 A CA 1.692 53.649 52.037 -0.133 0.000 0.637 143 A CB -0.971 17.933 19.000 -0.160 0.000 0.827 143 A HN 0.538 nan 8.150 nan 0.000 0.450 144 I N -0.919 119.512 120.570 -0.232 0.000 2.052 144 I HA -0.345 3.825 4.170 -0.000 0.000 0.235 144 I C 2.638 178.678 176.117 -0.129 0.000 1.046 144 I CA 2.159 63.388 61.300 -0.117 0.000 1.308 144 I CB -0.635 37.262 38.000 -0.172 0.000 1.031 144 I HN 0.585 nan 8.210 nan 0.000 0.395 145 E N 0.551 120.661 120.200 -0.150 0.000 2.114 145 E HA -0.291 4.059 4.350 -0.000 0.000 0.199 145 E C 2.331 178.852 176.600 -0.132 0.000 1.008 145 E CA 1.725 58.046 56.400 -0.132 0.000 0.810 145 E CB 0.045 29.662 29.700 -0.138 0.000 0.739 145 E HN 0.282 nan 8.360 nan 0.000 0.456 146 M N 0.312 119.819 119.600 -0.155 0.000 2.086 146 M HA -0.123 4.357 4.480 -0.000 0.000 0.261 146 M C 2.446 178.597 176.300 -0.248 0.000 1.067 146 M CA 1.615 56.778 55.300 -0.229 0.000 1.116 146 M CB -1.400 31.027 32.600 -0.289 0.000 1.348 146 M HN 0.267 nan 8.290 nan 0.000 0.407 147 A N -0.129 122.586 122.820 -0.175 0.000 1.849 147 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 147 A C 2.484 180.003 177.584 -0.108 0.000 1.202 147 A CA 2.915 54.864 52.037 -0.147 0.000 0.629 147 A CB -1.390 17.453 19.000 -0.262 0.000 0.834 147 A HN 0.517 nan 8.150 nan 0.000 0.447 148 S N -0.689 114.822 115.700 -0.314 0.000 2.372 148 S HA -0.235 4.235 4.470 -0.000 0.000 0.227 148 S C 1.980 176.705 174.600 0.209 0.000 1.044 148 S CA 1.916 60.097 58.200 -0.033 0.000 1.050 148 S CB -0.636 62.558 63.200 -0.010 0.000 0.901 148 S HN 0.630 nan 8.310 nan 0.000 0.447 149 L N 0.595 121.901 121.223 0.138 0.000 2.013 149 L HA -0.060 4.280 4.340 -0.000 0.000 0.212 149 L C 2.048 179.355 176.870 0.729 0.000 1.073 149 L CA 2.080 57.080 54.840 0.268 0.000 0.753 149 L CB -0.935 41.246 42.059 0.204 0.000 0.890 149 L HN 0.339 nan 8.230 nan 0.000 0.432 150 F N 0.018 120.179 119.950 0.352 0.000 2.202 150 F HA -0.103 4.424 4.527 -0.000 0.000 0.301 150 F C 1.316 177.231 175.800 0.192 0.000 1.082 150 F CA 0.742 58.961 58.000 0.365 0.000 1.313 150 F CB -0.676 38.480 39.000 0.261 0.000 1.024 150 F HN 0.202 nan 8.300 nan 0.000 0.495 151 E N -0.706 119.758 120.200 0.441 0.000 2.731 151 E HA 0.169 4.519 4.350 -0.000 0.000 0.220 151 E C 0.731 177.557 176.600 0.377 0.000 1.087 151 E CA 0.036 56.627 56.400 0.319 0.000 1.020 151 E CB -0.246 29.663 29.700 0.348 0.000 1.339 151 E HN 0.321 nan 8.360 nan 0.000 0.444 152 H N -0.324 118.852 119.070 0.176 0.000 1.807 152 H HA -0.110 4.446 4.556 -0.000 0.000 0.116 152 H C 0.677 176.100 175.328 0.158 0.000 0.915 152 H CA 1.151 57.322 56.048 0.203 0.000 0.423 152 H CB 0.022 29.967 29.762 0.305 0.000 0.323 152 H HN 0.422 nan 8.280 nan 0.000 0.218 153 H N 1.874 121.114 119.070 0.283 0.000 2.379 153 H HA 0.297 4.853 4.556 -0.000 0.000 0.308 153 H C 2.275 177.613 175.328 0.016 0.000 1.047 153 H CA 1.809 57.922 56.048 0.109 0.000 1.371 153 H CB -0.124 29.803 29.762 0.275 0.000 1.449 153 H HN 0.139 nan 8.280 nan 0.000 0.564 154 L N 0.102 120.643 121.223 -1.138 0.000 3.437 154 L HA -0.416 3.924 4.340 -0.000 0.000 0.069 154 L C -0.200 176.145 176.870 -0.874 0.000 4.438 154 L CA 3.118 57.415 54.840 -0.905 0.000 0.479 154 L CB -1.550 40.315 42.059 -0.323 0.000 3.549 154 L HN 0.767 nan 8.230 nan 0.000 0.729 155 K N 0.000 120.154 120.400 -0.410 0.000 2.780 155 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 155 K CA 0.000 56.214 56.287 -0.121 0.000 0.838 155 K CB 0.000 32.449 32.500 -0.085 0.000 1.064 155 K HN 0.000 nan 8.250 nan 0.000 0.543