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 2xd9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKILVIQGPN LNMLGHRDPR LYGMVTLDQI HEIMQTFVKQ GNLDVELEFF DATA SEQUENCE QTNFEGEIID KIQESVGSDY EGIIINPGAF SHTSIAIADA IMLAGKPVIE DATA SEQUENCE VHLTNIQARE EFRKNSYTGA ACGGVIMGFG PLGYNMALMA MVNILAEMKA DATA SEQUENCE FQE 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 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 K N 2.771 123.171 120.400 0.002 0.000 2.234 2 K HA 0.744 5.063 4.320 -0.001 0.000 0.277 2 K C -1.221 175.432 176.600 0.088 0.000 1.038 2 K CA -0.241 56.062 56.287 0.027 0.000 0.888 2 K CB 1.543 34.027 32.500 -0.027 0.000 1.091 2 K HN 0.578 nan 8.250 nan 0.000 0.467 3 I N 4.466 125.062 120.570 0.045 0.000 2.389 3 I HA 0.184 4.354 4.170 -0.001 0.000 0.288 3 I C -0.948 175.135 176.117 -0.057 0.000 0.999 3 I CA -1.168 60.139 61.300 0.011 0.000 1.129 3 I CB 1.418 39.411 38.000 -0.013 0.000 1.288 3 I HN 0.326 nan 8.210 nan 0.000 0.444 4 L N 8.738 129.910 121.223 -0.085 0.000 2.276 4 L HA 0.443 4.783 4.340 -0.001 0.000 0.286 4 L C -0.579 176.210 176.870 -0.136 0.000 1.061 4 L CA -0.154 54.563 54.840 -0.205 0.000 0.807 4 L CB 1.351 43.166 42.059 -0.406 0.000 1.177 4 L HN 0.294 nan 8.230 nan 0.000 0.429 5 V N 7.421 127.245 119.914 -0.150 0.000 2.311 5 V HA 0.396 4.515 4.120 -0.001 0.000 0.275 5 V C 0.264 176.402 176.094 0.073 0.000 1.022 5 V CA -0.358 61.932 62.300 -0.016 0.000 0.830 5 V CB 0.901 32.730 31.823 0.009 0.000 1.012 5 V HN 0.600 nan 8.190 nan 0.000 0.452 6 I N 5.104 125.742 120.570 0.113 0.000 2.336 6 I HA 0.409 4.578 4.170 -0.001 0.000 0.292 6 I C -0.134 176.079 176.117 0.160 0.000 0.991 6 I CA -0.304 61.100 61.300 0.174 0.000 1.227 6 I CB 1.396 39.499 38.000 0.172 0.000 1.366 6 I HN 0.479 nan 8.210 nan 0.000 0.466 7 Q N 5.200 125.074 119.800 0.124 0.000 2.331 7 Q HA 0.451 4.790 4.340 -0.001 0.000 0.267 7 Q C 0.126 176.136 176.000 0.017 0.000 1.006 7 Q CA -0.432 55.424 55.803 0.088 0.000 0.818 7 Q CB 2.471 31.257 28.738 0.080 0.000 1.276 7 Q HN 0.845 nan 8.270 nan 0.000 0.450 8 G N 2.880 111.684 108.800 0.007 0.000 2.531 8 G HA2 0.443 4.402 3.960 -0.001 0.000 0.253 8 G HA3 0.443 4.402 3.960 -0.001 0.000 0.253 8 G C -2.370 172.440 174.900 -0.150 0.000 1.439 8 G CA -0.981 44.094 45.100 -0.041 0.000 1.056 8 G HN 0.353 nan 8.290 nan 0.000 0.555 9 P HA 0.076 nan 4.420 nan 0.000 0.271 9 P C -0.219 176.929 177.300 -0.253 0.000 1.218 9 P CA 0.098 63.002 63.100 -0.327 0.000 0.780 9 P CB 0.934 32.258 31.700 -0.627 0.000 0.901 10 N N -0.196 118.393 118.700 -0.185 0.000 2.951 10 N HA -0.155 4.585 4.740 -0.001 0.000 0.218 10 N C 1.109 176.520 175.510 -0.166 0.000 0.858 10 N CA 0.785 53.738 53.050 -0.161 0.000 1.050 10 N CB -1.525 36.855 38.487 -0.178 0.000 1.012 10 N HN 0.344 nan 8.380 nan 0.000 0.611 11 L N 2.450 123.575 121.223 -0.164 0.000 2.131 11 L HA -0.107 4.233 4.340 -0.001 0.000 0.210 11 L C 2.301 179.090 176.870 -0.135 0.000 1.092 11 L CA 2.156 56.904 54.840 -0.154 0.000 0.759 11 L CB -1.176 40.820 42.059 -0.105 0.000 0.903 11 L HN 0.449 nan 8.230 nan 0.000 0.435 12 N N -0.300 118.339 118.700 -0.102 0.000 2.348 12 N HA -0.238 4.502 4.740 -0.001 0.000 0.185 12 N C 1.307 176.806 175.510 -0.018 0.000 1.019 12 N CA 1.135 54.145 53.050 -0.066 0.000 0.880 12 N CB -0.340 38.123 38.487 -0.040 0.000 0.965 12 N HN 0.276 nan 8.380 nan 0.000 0.437 13 M N 0.495 120.076 119.600 -0.033 0.000 2.618 13 M HA 0.226 4.706 4.480 -0.001 0.000 0.240 13 M C 0.555 176.819 176.300 -0.060 0.000 1.123 13 M CA -0.344 54.971 55.300 0.025 0.000 1.060 13 M CB -0.644 31.960 32.600 0.007 0.000 1.535 13 M HN 0.099 nan 8.290 nan 0.000 0.507 14 L N 0.650 121.780 121.223 -0.155 0.000 2.543 14 L HA -0.015 4.324 4.340 -0.001 0.000 0.285 14 L C 1.552 178.208 176.870 -0.356 0.000 1.236 14 L CA 1.003 55.726 54.840 -0.194 0.000 0.871 14 L CB 0.071 42.015 42.059 -0.192 0.000 1.121 14 L HN 0.674 nan 8.230 nan 0.000 0.501 15 G N 1.770 110.438 108.800 -0.220 0.000 2.328 15 G HA2 -0.359 3.601 3.960 -0.001 0.000 0.256 15 G HA3 -0.359 3.601 3.960 -0.001 0.000 0.256 15 G C 0.763 175.557 174.900 -0.177 0.000 1.014 15 G CA 0.901 45.856 45.100 -0.241 0.000 0.620 15 G HN 0.889 nan 8.290 nan 0.000 0.530 16 H N -0.587 118.478 119.070 -0.008 0.000 2.553 16 H HA 0.335 4.890 4.556 -0.001 0.000 0.276 16 H C 1.300 176.631 175.328 0.004 0.000 0.979 16 H CA 0.335 56.379 56.048 -0.008 0.000 1.268 16 H CB 0.384 30.134 29.762 -0.020 0.000 1.450 16 H HN 0.151 nan 8.280 nan 0.000 0.527 17 R N 0.902 121.466 120.500 0.106 0.000 2.744 17 R HA 0.113 4.453 4.340 -0.001 0.000 0.279 17 R C -0.864 175.491 176.300 0.092 0.000 0.977 17 R CA -0.796 55.355 56.100 0.084 0.000 0.906 17 R CB 1.157 31.502 30.300 0.074 0.000 1.197 17 R HN 0.158 nan 8.270 nan 0.000 0.463 18 D N 2.309 122.758 120.400 0.082 0.000 2.740 18 D HA -0.121 4.519 4.640 -0.001 0.000 0.231 18 D C -1.200 175.146 176.300 0.077 0.000 1.194 18 D CA 0.225 54.274 54.000 0.082 0.000 0.673 18 D CB 0.061 40.938 40.800 0.129 0.000 0.995 18 D HN 0.321 nan 8.370 nan 0.000 0.411 19 P HA -0.215 nan 4.420 nan 0.000 0.216 19 P C 1.651 178.953 177.300 0.004 0.000 1.150 19 P CA 1.108 64.226 63.100 0.030 0.000 0.843 19 P CB 0.049 31.760 31.700 0.018 0.000 0.787 20 R N -0.652 119.840 120.500 -0.014 0.000 2.103 20 R HA -0.161 4.178 4.340 -0.001 0.000 0.242 20 R C 2.351 178.593 176.300 -0.095 0.000 1.142 20 R CA 1.407 57.480 56.100 -0.044 0.000 0.960 20 R CB -0.793 29.482 30.300 -0.042 0.000 0.858 20 R HN 0.106 nan 8.270 nan 0.000 0.439 21 L N -0.964 120.170 121.223 -0.147 0.000 2.102 21 L HA -0.021 4.319 4.340 -0.001 0.000 0.202 21 L C 1.046 177.635 176.870 -0.469 0.000 1.076 21 L CA 1.699 56.324 54.840 -0.359 0.000 0.761 21 L CB -0.081 41.687 42.059 -0.485 0.000 0.921 21 L HN 0.198 nan 8.230 nan 0.000 0.444 22 Y N -0.791 119.503 120.300 -0.010 0.000 2.445 22 Y HA 0.553 5.103 4.550 -0.000 0.000 0.247 22 Y C 1.140 177.033 175.900 -0.012 0.000 1.129 22 Y CA 0.038 58.134 58.100 -0.006 0.000 1.251 22 Y CB 0.396 38.854 38.460 -0.004 0.000 1.176 22 Y HN 0.203 nan 8.280 nan 0.000 0.522 23 G N 0.104 108.955 108.800 0.084 0.000 2.603 23 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.686 23 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.686 23 G C 0.061 174.971 174.900 0.017 0.000 1.286 23 G CA -0.341 44.783 45.100 0.041 0.000 0.871 23 G HN -0.088 nan 8.290 nan 0.000 0.568 24 M N -0.576 119.023 119.600 -0.002 0.000 2.465 24 M HA 0.199 4.679 4.480 -0.001 0.000 0.249 24 M C 1.292 177.560 176.300 -0.053 0.000 1.130 24 M CA 0.476 55.763 55.300 -0.022 0.000 1.067 24 M CB -0.251 32.343 32.600 -0.010 0.000 1.394 24 M HN 0.334 nan 8.290 nan 0.000 0.483 25 V N 2.659 122.545 119.914 -0.048 0.000 2.488 25 V HA 0.151 4.271 4.120 -0.001 0.000 0.277 25 V C 1.007 177.019 176.094 -0.136 0.000 1.046 25 V CA -0.477 61.779 62.300 -0.072 0.000 0.986 25 V CB 0.508 32.307 31.823 -0.040 0.000 0.989 25 V HN 0.481 nan 8.190 nan 0.000 0.475 26 T N 2.592 117.032 114.554 -0.191 0.000 2.816 26 T HA 0.322 4.672 4.350 -0.001 0.000 0.282 26 T C 0.980 175.504 174.700 -0.293 0.000 0.993 26 T CA -0.506 61.419 62.100 -0.291 0.000 0.994 26 T CB 1.045 69.716 68.868 -0.328 0.000 1.025 26 T HN 0.288 nan 8.240 nan 0.000 0.529 27 L N 0.647 121.666 121.223 -0.340 0.000 2.046 27 L HA 0.002 4.342 4.340 -0.001 0.000 0.208 27 L C 2.202 178.677 176.870 -0.659 0.000 1.077 27 L CA 1.884 56.426 54.840 -0.496 0.000 0.747 27 L CB -0.977 40.835 42.059 -0.411 0.000 0.896 27 L HN 0.736 nan 8.230 nan 0.000 0.432 28 D N -0.963 119.202 120.400 -0.391 0.000 2.182 28 D HA -0.209 4.430 4.640 -0.001 0.000 0.201 28 D C 2.194 178.333 176.300 -0.268 0.000 0.986 28 D CA 1.092 54.915 54.000 -0.295 0.000 0.847 28 D CB 0.028 40.748 40.800 -0.133 0.000 0.942 28 D HN 0.523 nan 8.370 nan 0.000 0.467 29 Q N -0.230 119.431 119.800 -0.232 0.000 2.123 29 Q HA 0.005 4.345 4.340 -0.001 0.000 0.199 29 Q C 2.412 178.306 176.000 -0.177 0.000 0.966 29 Q CA 0.497 56.203 55.803 -0.161 0.000 0.845 29 Q CB 0.171 28.840 28.738 -0.115 0.000 0.907 29 Q HN 0.330 nan 8.270 nan 0.000 0.439 30 I N -0.009 120.398 120.570 -0.272 0.000 2.226 30 I HA -0.297 3.872 4.170 -0.001 0.000 0.245 30 I C 1.875 177.871 176.117 -0.201 0.000 1.100 30 I CA 1.394 62.547 61.300 -0.245 0.000 1.374 30 I CB -0.281 37.487 38.000 -0.386 0.000 1.057 30 I HN 0.314 nan 8.210 nan 0.000 0.413 31 H N -0.315 118.498 119.070 -0.429 0.000 2.389 31 H HA -0.182 4.373 4.556 -0.001 0.000 0.299 31 H C 2.184 177.269 175.328 -0.405 0.000 1.081 31 H CA 1.129 56.740 56.048 -0.729 0.000 1.345 31 H CB 0.123 29.004 29.762 -1.470 0.000 1.393 31 H HN 0.387 nan 8.280 nan 0.000 0.520 32 E N 1.281 121.400 120.200 -0.136 0.000 2.106 32 E HA -0.136 4.213 4.350 -0.001 0.000 0.192 32 E C 2.060 178.681 176.600 0.035 0.000 0.984 32 E CA 0.699 57.081 56.400 -0.029 0.000 0.806 32 E CB 0.051 29.728 29.700 -0.037 0.000 0.750 32 E HN 0.447 nan 8.360 nan 0.000 0.458 33 I N 0.656 121.239 120.570 0.023 0.000 2.264 33 I HA -0.320 3.849 4.170 -0.001 0.000 0.248 33 I C 2.548 178.751 176.117 0.143 0.000 1.111 33 I CA 1.103 62.449 61.300 0.075 0.000 1.382 33 I CB -0.203 37.827 38.000 0.050 0.000 1.060 33 I HN 0.276 nan 8.210 nan 0.000 0.418 34 M N -0.495 119.186 119.600 0.135 0.000 2.132 34 M HA -0.206 4.274 4.480 -0.001 0.000 0.263 34 M C 2.361 178.824 176.300 0.270 0.000 1.065 34 M CA 1.559 56.981 55.300 0.203 0.000 1.122 34 M CB -0.409 32.343 32.600 0.253 0.000 1.365 34 M HN 0.220 nan 8.290 nan 0.000 0.411 35 Q N -0.355 119.597 119.800 0.254 0.000 2.119 35 Q HA -0.105 4.235 4.340 -0.001 0.000 0.201 35 Q C 2.043 178.147 176.000 0.173 0.000 0.972 35 Q CA 1.716 57.654 55.803 0.225 0.000 0.847 35 Q CB -0.602 28.262 28.738 0.210 0.000 0.903 35 Q HN 0.499 nan 8.270 nan 0.000 0.433 36 T N 0.917 115.564 114.554 0.156 0.000 2.867 36 T HA -0.099 4.251 4.350 -0.001 0.000 0.268 36 T C 1.447 176.232 174.700 0.142 0.000 1.057 36 T CA 0.657 62.830 62.100 0.121 0.000 1.136 36 T CB -0.335 68.591 68.868 0.097 0.000 0.874 36 T HN 0.205 nan 8.240 nan 0.000 0.466 37 F N 1.536 121.520 119.950 0.057 0.000 2.126 37 F HA -0.142 4.385 4.527 -0.000 0.000 0.299 37 F C 2.235 178.063 175.800 0.046 0.000 1.096 37 F CA 0.942 58.972 58.000 0.051 0.000 1.255 37 F CB -0.391 38.646 39.000 0.062 0.000 0.997 37 F HN -0.095 nan 8.300 nan 0.000 0.479 38 V N 0.309 120.371 119.914 0.246 0.000 2.261 38 V HA -0.315 3.805 4.120 -0.001 0.000 0.246 38 V C 2.392 178.509 176.094 0.037 0.000 1.047 38 V CA 2.243 64.627 62.300 0.140 0.000 1.015 38 V CB -0.681 31.230 31.823 0.147 0.000 0.642 38 V HN 0.214 nan 8.190 nan 0.000 0.446 39 K N 0.165 120.593 120.400 0.047 0.000 2.044 39 K HA -0.213 4.106 4.320 -0.001 0.000 0.210 39 K C 2.178 178.767 176.600 -0.019 0.000 1.049 39 K CA 1.788 58.087 56.287 0.020 0.000 0.927 39 K CB -0.385 32.136 32.500 0.035 0.000 0.713 39 K HN 0.489 nan 8.250 nan 0.000 0.443 40 Q N -1.058 118.712 119.800 -0.050 0.000 2.083 40 Q HA 0.001 4.340 4.340 -0.001 0.000 0.198 40 Q C 2.151 178.073 176.000 -0.130 0.000 0.969 40 Q CA 1.515 57.266 55.803 -0.088 0.000 0.838 40 Q CB -0.298 28.375 28.738 -0.108 0.000 0.900 40 Q HN 0.522 nan 8.270 nan 0.000 0.436 41 G N 1.288 109.971 108.800 -0.195 0.000 2.559 41 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.216 41 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.216 41 G C 0.460 175.309 174.900 -0.084 0.000 1.126 41 G CA -0.053 44.937 45.100 -0.183 0.000 0.778 41 G HN 0.360 nan 8.290 nan 0.000 0.543 42 N N -0.419 118.250 118.700 -0.052 0.000 2.705 42 N HA -0.129 4.610 4.740 -0.001 0.000 0.255 42 N C -0.116 175.388 175.510 -0.009 0.000 1.008 42 N CA 0.618 53.654 53.050 -0.022 0.000 0.742 42 N CB -1.190 37.285 38.487 -0.021 0.000 0.906 42 N HN 0.343 nan 8.380 nan 0.000 0.541 43 L N 0.157 121.382 121.223 0.003 0.000 2.350 43 L HA 0.208 4.548 4.340 -0.001 0.000 0.275 43 L C 1.072 177.958 176.870 0.027 0.000 1.099 43 L CA -0.473 54.382 54.840 0.025 0.000 0.808 43 L CB 0.699 42.793 42.059 0.059 0.000 1.149 43 L HN -0.027 nan 8.230 nan 0.000 0.442 44 D N 2.567 122.981 120.400 0.024 0.000 2.619 44 D HA 0.290 4.929 4.640 -0.001 0.000 0.224 44 D C -1.012 175.301 176.300 0.021 0.000 1.133 44 D CA 0.016 54.027 54.000 0.017 0.000 1.017 44 D CB 0.199 41.006 40.800 0.012 0.000 1.077 44 D HN 0.087 nan 8.370 nan 0.000 0.503 45 V N 2.415 122.345 119.914 0.027 0.000 2.577 45 V HA 0.362 4.481 4.120 -0.001 0.000 0.303 45 V C -0.382 175.720 176.094 0.014 0.000 1.042 45 V CA -0.929 61.386 62.300 0.026 0.000 0.872 45 V CB 2.041 33.893 31.823 0.050 0.000 0.998 45 V HN 0.198 nan 8.190 nan 0.000 0.423 46 E N 4.562 124.758 120.200 -0.006 0.000 2.113 46 E HA 0.577 4.927 4.350 -0.001 0.000 0.273 46 E C -0.939 175.621 176.600 -0.066 0.000 0.924 46 E CA -0.239 56.146 56.400 -0.025 0.000 0.764 46 E CB 1.591 31.273 29.700 -0.028 0.000 1.104 46 E HN 0.523 nan 8.360 nan 0.000 0.406 47 L N 2.512 123.654 121.223 -0.134 0.000 2.326 47 L HA 0.387 4.726 4.340 -0.001 0.000 0.278 47 L C 0.344 176.917 176.870 -0.495 0.000 1.092 47 L CA -0.336 54.286 54.840 -0.362 0.000 0.810 47 L CB 0.999 42.739 42.059 -0.531 0.000 1.153 47 L HN 0.535 nan 8.230 nan 0.000 0.439 48 E N 2.562 122.457 120.200 -0.508 0.000 2.187 48 E HA 0.448 4.798 4.350 -0.001 0.000 0.268 48 E C -1.635 174.602 176.600 -0.604 0.000 0.896 48 E CA -0.704 55.446 56.400 -0.417 0.000 0.766 48 E CB 1.359 31.022 29.700 -0.063 0.000 1.142 48 E HN 0.264 nan 8.360 nan 0.000 0.408 49 F N 3.885 123.791 119.950 -0.073 0.000 2.443 49 F HA 0.501 5.027 4.527 -0.000 0.000 0.335 49 F C -0.426 175.414 175.800 0.065 0.000 1.104 49 F CA -0.828 57.068 58.000 -0.172 0.000 1.013 49 F CB 1.051 39.782 39.000 -0.449 0.000 1.136 49 F HN 0.338 nan 8.300 nan 0.000 0.470 50 F N 4.016 124.011 119.950 0.075 0.000 2.617 50 F HA 0.380 4.907 4.527 -0.000 0.000 0.325 50 F C -1.185 174.677 175.800 0.102 0.000 1.179 50 F CA -0.482 57.560 58.000 0.069 0.000 0.965 50 F CB 1.244 40.247 39.000 0.004 0.000 1.232 50 F HN 0.410 nan 8.300 nan 0.000 0.461 51 Q N 4.193 123.696 119.800 -0.494 0.000 2.345 51 Q HA 0.633 4.972 4.340 -0.001 0.000 0.268 51 Q C -1.537 174.070 176.000 -0.655 0.000 1.054 51 Q CA -0.249 55.310 55.803 -0.407 0.000 0.835 51 Q CB 2.384 31.037 28.738 -0.143 0.000 1.339 51 Q HN 0.864 nan 8.270 nan 0.000 0.447 52 T N 1.926 116.261 114.554 -0.366 0.000 2.885 52 T HA 0.380 4.729 4.350 -0.001 0.000 0.322 52 T C -0.519 174.207 174.700 0.044 0.000 1.387 52 T CA -0.492 61.524 62.100 -0.140 0.000 1.041 52 T CB 0.784 69.592 68.868 -0.100 0.000 1.287 52 T HN 0.611 nan 8.240 nan 0.000 0.491 53 N N 1.551 120.330 118.700 0.131 0.000 2.280 53 N HA 0.205 4.945 4.740 -0.001 0.000 0.192 53 N C -0.750 174.814 175.510 0.089 0.000 1.109 53 N CA 0.174 53.236 53.050 0.019 0.000 0.855 53 N CB 0.107 38.528 38.487 -0.110 0.000 0.974 53 N HN 0.445 nan 8.380 nan 0.000 0.482 54 F N 0.978 121.060 119.950 0.219 0.000 2.404 54 F HA 0.235 4.762 4.527 -0.001 0.000 0.354 54 F C 1.807 177.734 175.800 0.210 0.000 1.122 54 F CA -1.024 57.103 58.000 0.212 0.000 1.080 54 F CB 1.553 40.628 39.000 0.125 0.000 1.131 54 F HN -0.064 nan 8.300 nan 0.000 0.471 55 E N 2.697 122.960 120.200 0.105 0.000 2.058 55 E HA -0.178 4.172 4.350 -0.001 0.000 0.194 55 E C 2.222 178.825 176.600 0.004 0.000 0.997 55 E CA 1.600 57.855 56.400 -0.242 0.000 0.801 55 E CB -0.114 29.191 29.700 -0.659 0.000 0.746 55 E HN 0.947 nan 8.360 nan 0.000 0.450 56 G N 0.330 109.179 108.800 0.082 0.000 2.422 56 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.218 56 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.218 56 G C 1.276 176.236 174.900 0.100 0.000 1.140 56 G CA 0.708 45.852 45.100 0.074 0.000 0.775 56 G HN 0.309 nan 8.290 nan 0.000 0.545 57 E N -0.083 120.229 120.200 0.187 0.000 2.107 57 E HA -0.011 4.339 4.350 -0.001 0.000 0.191 57 E C 2.474 179.234 176.600 0.266 0.000 0.982 57 E CA 0.316 56.847 56.400 0.220 0.000 0.809 57 E CB -0.083 29.811 29.700 0.324 0.000 0.756 57 E HN 0.477 nan 8.360 nan 0.000 0.459 58 I N 1.047 121.787 120.570 0.283 0.000 2.179 58 I HA -0.283 3.887 4.170 -0.001 0.000 0.242 58 I C 2.358 178.539 176.117 0.106 0.000 1.088 58 I CA 1.118 62.564 61.300 0.243 0.000 1.357 58 I CB -0.227 37.915 38.000 0.236 0.000 1.051 58 I HN 0.109 nan 8.210 nan 0.000 0.409 59 I N 0.536 121.144 120.570 0.063 0.000 2.202 59 I HA -0.287 3.882 4.170 -0.001 0.000 0.242 59 I C 2.071 178.184 176.117 -0.007 0.000 1.091 59 I CA 1.344 62.654 61.300 0.016 0.000 1.368 59 I CB -0.533 37.466 38.000 -0.003 0.000 1.058 59 I HN 0.209 nan 8.210 nan 0.000 0.410 60 D N 0.901 121.296 120.400 -0.007 0.000 2.123 60 D HA -0.217 4.423 4.640 -0.001 0.000 0.196 60 D C 2.082 178.328 176.300 -0.090 0.000 0.992 60 D CA 1.304 55.280 54.000 -0.041 0.000 0.833 60 D CB -0.127 40.647 40.800 -0.042 0.000 0.954 60 D HN 0.099 nan 8.370 nan 0.000 0.455 61 K N 0.381 120.705 120.400 -0.127 0.000 2.057 61 K HA 0.024 4.344 4.320 -0.001 0.000 0.206 61 K C 2.072 178.562 176.600 -0.182 0.000 1.050 61 K CA 0.585 56.724 56.287 -0.246 0.000 0.935 61 K CB -0.341 31.934 32.500 -0.374 0.000 0.715 61 K HN 0.107 nan 8.250 nan 0.000 0.439 62 I N 0.775 121.286 120.570 -0.099 0.000 2.208 62 I HA -0.346 3.824 4.170 -0.001 0.000 0.245 62 I C 2.283 178.366 176.117 -0.056 0.000 1.097 62 I CA 1.452 62.708 61.300 -0.073 0.000 1.363 62 I CB -0.254 37.730 38.000 -0.026 0.000 1.051 62 I HN 0.298 nan 8.210 nan 0.000 0.413 63 Q N 0.098 119.872 119.800 -0.044 0.000 2.170 63 Q HA -0.245 4.094 4.340 -0.001 0.000 0.203 63 Q C 2.040 178.030 176.000 -0.016 0.000 0.976 63 Q CA 1.202 56.990 55.803 -0.025 0.000 0.858 63 Q CB -0.152 28.572 28.738 -0.023 0.000 0.907 63 Q HN 0.495 nan 8.270 nan 0.000 0.433 64 E N 0.081 120.261 120.200 -0.033 0.000 2.347 64 E HA -0.086 4.264 4.350 -0.001 0.000 0.196 64 E C 1.111 177.774 176.600 0.106 0.000 1.008 64 E CA 0.271 56.678 56.400 0.012 0.000 0.852 64 E CB 0.129 29.813 29.700 -0.028 0.000 0.783 64 E HN 0.052 nan 8.360 nan 0.000 0.505 65 S N -0.353 115.375 115.700 0.046 0.000 2.720 65 S HA 0.008 4.478 4.470 -0.001 0.000 0.222 65 S C 1.389 176.052 174.600 0.106 0.000 0.958 65 S CA -0.167 58.114 58.200 0.134 0.000 0.943 65 S CB 0.134 63.327 63.200 -0.011 0.000 0.779 65 S HN 0.128 nan 8.310 nan 0.000 0.526 66 V N 1.052 121.007 119.914 0.069 0.000 2.229 66 V HA -0.021 4.099 4.120 -0.001 0.000 0.243 66 V C 1.819 177.936 176.094 0.039 0.000 1.042 66 V CA 1.400 63.725 62.300 0.041 0.000 1.000 66 V CB -1.246 30.591 31.823 0.022 0.000 0.637 66 V HN 0.545 nan 8.190 nan 0.000 0.446 67 G N -0.316 108.505 108.800 0.035 0.000 2.484 67 G HA2 0.090 4.049 3.960 -0.001 0.000 0.235 67 G HA3 0.090 4.049 3.960 -0.001 0.000 0.235 67 G C 0.373 175.267 174.900 -0.011 0.000 1.282 67 G CA -0.005 45.096 45.100 0.002 0.000 0.857 67 G HN 0.366 nan 8.290 nan 0.000 0.571 68 S N 1.193 116.878 115.700 -0.026 0.000 3.844 68 S HA 0.014 4.484 4.470 -0.001 0.000 0.193 68 S C 0.995 175.544 174.600 -0.085 0.000 1.255 68 S CA 0.418 58.597 58.200 -0.035 0.000 1.028 68 S CB -0.214 62.971 63.200 -0.026 0.000 1.436 68 S HN 0.802 nan 8.310 nan 0.000 0.442 69 D N -0.173 120.142 120.400 -0.143 0.000 2.929 69 D HA -0.015 4.624 4.640 -0.001 0.000 0.291 69 D C -0.191 175.909 176.300 -0.333 0.000 1.086 69 D CA 0.271 54.085 54.000 -0.310 0.000 0.971 69 D CB -0.182 40.312 40.800 -0.509 0.000 1.275 69 D HN 0.429 nan 8.370 nan 0.000 0.469 70 Y N 1.294 121.572 120.300 -0.038 0.000 2.330 70 Y HA 0.393 4.942 4.550 -0.001 0.000 0.336 70 Y C 1.468 177.352 175.900 -0.028 0.000 1.036 70 Y CA -0.619 57.457 58.100 -0.040 0.000 1.125 70 Y CB 1.811 40.241 38.460 -0.050 0.000 1.194 70 Y HN -0.170 nan 8.280 nan 0.000 0.469 71 E N 1.946 122.222 120.200 0.126 0.000 2.307 71 E HA 0.214 4.563 4.350 -0.001 0.000 0.195 71 E C 0.631 177.266 176.600 0.059 0.000 0.975 71 E CA 0.393 56.835 56.400 0.069 0.000 0.878 71 E CB 0.783 30.509 29.700 0.043 0.000 0.845 71 E HN 0.837 nan 8.360 nan 0.000 0.488 72 G N 0.618 109.454 108.800 0.060 0.000 2.698 72 G HA2 0.601 4.561 3.960 -0.001 0.000 0.293 72 G HA3 0.601 4.561 3.960 -0.001 0.000 0.293 72 G C -1.258 173.646 174.900 0.007 0.000 1.437 72 G CA -0.669 44.448 45.100 0.029 0.000 0.852 72 G HN -0.058 nan 8.290 nan 0.000 0.499 73 I N 0.676 121.242 120.570 -0.007 0.000 2.509 73 I HA 0.463 4.633 4.170 -0.001 0.000 0.293 73 I C -0.686 175.432 176.117 0.001 0.000 1.020 73 I CA -0.830 60.456 61.300 -0.023 0.000 1.088 73 I CB 2.369 40.347 38.000 -0.036 0.000 1.267 73 I HN 0.200 nan 8.210 nan 0.000 0.430 74 I N 6.834 127.414 120.570 0.017 0.000 2.382 74 I HA 0.463 4.633 4.170 -0.001 0.000 0.286 74 I C -0.679 175.487 176.117 0.082 0.000 1.002 74 I CA -0.426 60.905 61.300 0.051 0.000 1.135 74 I CB 2.053 40.109 38.000 0.094 0.000 1.288 74 I HN 0.423 nan 8.210 nan 0.000 0.448 75 I N 6.685 127.287 120.570 0.053 0.000 2.498 75 I HA 0.388 4.557 4.170 -0.001 0.000 0.290 75 I C -0.904 175.219 176.117 0.011 0.000 1.032 75 I CA -0.449 60.888 61.300 0.060 0.000 1.073 75 I CB 1.591 39.617 38.000 0.042 0.000 1.251 75 I HN 0.487 nan 8.210 nan 0.000 0.426 76 N N 8.985 127.725 118.700 0.066 0.000 2.707 76 N HA 0.419 5.158 4.740 -0.001 0.000 0.235 76 N C -2.277 173.236 175.510 0.005 0.000 1.028 76 N CA -2.330 50.700 53.050 -0.032 0.000 0.906 76 N CB 1.454 39.993 38.487 0.088 0.000 1.131 76 N HN 0.304 nan 8.380 nan 0.000 0.509 77 P HA 0.116 nan 4.420 nan 0.000 0.242 77 P C 0.793 178.093 177.300 0.001 0.000 1.197 77 P CA 0.443 63.587 63.100 0.074 0.000 0.765 77 P CB -0.036 31.738 31.700 0.123 0.000 0.936 78 G N 0.743 109.539 108.800 -0.006 0.000 2.566 78 G HA2 -0.333 3.627 3.960 -0.001 0.000 0.280 78 G HA3 -0.333 3.627 3.960 -0.001 0.000 0.280 78 G C 1.234 176.085 174.900 -0.081 0.000 1.225 78 G CA 0.262 45.327 45.100 -0.059 0.000 0.966 78 G HN 0.319 nan 8.290 nan 0.000 0.560 79 A N -1.320 121.415 122.820 -0.142 0.000 2.067 79 A HA 0.318 4.637 4.320 -0.001 0.000 0.219 79 A C 2.112 179.723 177.584 0.046 0.000 1.158 79 A CA 2.341 54.383 52.037 0.008 0.000 0.661 79 A CB -0.440 18.564 19.000 0.007 0.000 0.801 79 A HN 0.827 nan 8.150 nan 0.000 0.452 80 F N 0.734 120.685 119.950 0.000 0.000 2.451 80 F HA -0.058 4.470 4.527 0.000 0.000 0.299 80 F C 2.492 178.283 175.800 -0.015 0.000 1.101 80 F CA 0.514 58.523 58.000 0.015 0.000 1.436 80 F CB -1.166 37.851 39.000 0.030 0.000 1.074 80 F HN 0.141 nan 8.300 nan 0.000 0.553 81 S N -0.856 114.849 115.700 0.008 0.000 2.383 81 S HA -0.199 4.271 4.470 -0.001 0.000 0.229 81 S C 1.719 176.258 174.600 -0.102 0.000 1.030 81 S CA 1.448 59.590 58.200 -0.095 0.000 1.002 81 S CB -0.438 62.608 63.200 -0.256 0.000 0.829 81 S HN 0.488 nan 8.310 nan 0.000 0.467 82 H N 0.212 119.388 119.070 0.176 0.000 2.544 82 H HA 0.152 4.708 4.556 -0.001 0.000 0.269 82 H C 2.133 177.551 175.328 0.149 0.000 0.970 82 H CA 1.586 57.685 56.048 0.086 0.000 1.219 82 H CB -0.207 29.613 29.762 0.096 0.000 1.421 82 H HN 0.620 nan 8.280 nan 0.000 0.555 83 T N -3.527 111.245 114.554 0.364 0.000 2.980 83 T HA 0.095 4.444 4.350 -0.001 0.000 0.252 83 T C 1.059 175.960 174.700 0.335 0.000 0.962 83 T CA -0.161 62.168 62.100 0.382 0.000 0.932 83 T CB -0.048 68.980 68.868 0.266 0.000 1.188 83 T HN 0.037 nan 8.240 nan 0.000 0.500 84 S N 1.194 117.059 115.700 0.274 0.000 2.473 84 S HA 0.432 4.901 4.470 -0.001 0.000 0.312 84 S C 1.075 175.666 174.600 -0.014 0.000 1.087 84 S CA -0.697 57.538 58.200 0.058 0.000 1.077 84 S CB -0.758 62.436 63.200 -0.009 0.000 1.065 84 S HN 0.412 nan 8.310 nan 0.000 0.510 85 I N 3.852 124.271 120.570 -0.251 0.000 2.493 85 I HA -0.126 4.044 4.170 -0.001 0.000 0.254 85 I C 2.547 178.566 176.117 -0.163 0.000 1.160 85 I CA 1.133 62.212 61.300 -0.369 0.000 1.445 85 I CB -0.305 37.397 38.000 -0.497 0.000 1.086 85 I HN 0.710 nan 8.210 nan 0.000 0.433 86 A N 1.065 123.810 122.820 -0.125 0.000 1.898 86 A HA -0.116 4.204 4.320 -0.001 0.000 0.216 86 A C 2.280 179.830 177.584 -0.057 0.000 1.181 86 A CA 1.329 53.312 52.037 -0.090 0.000 0.620 86 A CB -0.660 18.282 19.000 -0.098 0.000 0.819 86 A HN 0.369 nan 8.150 nan 0.000 0.442 87 I N -0.266 120.278 120.570 -0.043 0.000 2.315 87 I HA -0.224 3.945 4.170 -0.001 0.000 0.248 87 I C 2.929 179.058 176.117 0.019 0.000 1.117 87 I CA 0.865 62.165 61.300 0.001 0.000 1.404 87 I CB -0.313 37.709 38.000 0.037 0.000 1.071 87 I HN 0.345 nan 8.210 nan 0.000 0.419 88 A N 0.723 123.557 122.820 0.024 0.000 1.877 88 A HA -0.244 4.076 4.320 -0.001 0.000 0.216 88 A C 1.974 179.564 177.584 0.010 0.000 1.186 88 A CA 2.103 54.163 52.037 0.038 0.000 0.620 88 A CB -0.590 18.446 19.000 0.060 0.000 0.822 88 A HN 0.325 nan 8.150 nan 0.000 0.443 89 D N 0.024 120.413 120.400 -0.018 0.000 2.117 89 D HA -0.054 4.586 4.640 -0.001 0.000 0.197 89 D C 2.249 178.542 176.300 -0.010 0.000 0.987 89 D CA 1.497 55.485 54.000 -0.020 0.000 0.829 89 D CB -0.464 40.314 40.800 -0.037 0.000 0.961 89 D HN 0.422 nan 8.370 nan 0.000 0.460 90 A N 0.808 123.622 122.820 -0.010 0.000 1.908 90 A HA -0.161 4.158 4.320 -0.001 0.000 0.218 90 A C 2.393 179.977 177.584 0.001 0.000 1.181 90 A CA 0.993 53.026 52.037 -0.006 0.000 0.627 90 A CB -0.764 18.232 19.000 -0.006 0.000 0.818 90 A HN 0.202 nan 8.150 nan 0.000 0.445 91 I N -0.673 119.903 120.570 0.009 0.000 2.163 91 I HA -0.329 3.840 4.170 -0.001 0.000 0.243 91 I C 2.755 178.879 176.117 0.011 0.000 1.085 91 I CA 2.044 63.352 61.300 0.013 0.000 1.347 91 I CB -0.314 37.701 38.000 0.025 0.000 1.044 91 I HN 0.534 nan 8.210 nan 0.000 0.408 92 M N 0.660 120.266 119.600 0.011 0.000 2.159 92 M HA -0.223 4.257 4.480 -0.001 0.000 0.263 92 M C 2.113 178.417 176.300 0.006 0.000 1.063 92 M CA 1.938 57.244 55.300 0.010 0.000 1.110 92 M CB -0.046 32.559 32.600 0.009 0.000 1.374 92 M HN 0.210 nan 8.290 nan 0.000 0.411 93 L N 0.050 121.275 121.223 0.002 0.000 2.395 93 L HA 0.010 4.349 4.340 -0.001 0.000 0.218 93 L C 2.697 179.569 176.870 0.003 0.000 1.130 93 L CA 0.511 55.352 54.840 0.001 0.000 0.826 93 L CB -0.694 41.363 42.059 -0.003 0.000 0.941 93 L HN 0.393 nan 8.230 nan 0.000 0.451 94 A N 0.015 122.838 122.820 0.004 0.000 1.930 94 A HA 0.034 4.354 4.320 -0.001 0.000 0.217 94 A C 1.935 179.525 177.584 0.010 0.000 1.175 94 A CA 1.074 53.114 52.037 0.005 0.000 0.627 94 A CB -0.789 18.212 19.000 0.002 0.000 0.815 94 A HN 0.471 nan 8.150 nan 0.000 0.443 95 G N -0.721 108.085 108.800 0.010 0.000 2.258 95 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.274 95 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.274 95 G C 0.111 175.020 174.900 0.015 0.000 1.021 95 G CA 0.960 46.067 45.100 0.011 0.000 0.798 95 G HN 0.659 nan 8.290 nan 0.000 0.507 96 K N 0.021 120.430 120.400 0.015 0.000 2.340 96 K HA 0.547 4.867 4.320 -0.001 0.000 0.244 96 K C -2.666 173.941 176.600 0.012 0.000 0.973 96 K CA -2.088 54.210 56.287 0.018 0.000 0.828 96 K CB 2.310 34.825 32.500 0.026 0.000 1.226 96 K HN -0.011 nan 8.250 nan 0.000 0.437 97 P HA 0.119 nan 4.420 nan 0.000 0.271 97 P C -0.772 176.532 177.300 0.006 0.000 1.220 97 P CA -0.281 62.823 63.100 0.006 0.000 0.768 97 P CB 0.624 32.327 31.700 0.005 0.000 0.848 98 V N 4.760 124.677 119.914 0.005 0.000 2.638 98 V HA 0.449 4.569 4.120 -0.001 0.000 0.306 98 V C 0.258 176.353 176.094 0.002 0.000 1.052 98 V CA -0.576 61.726 62.300 0.004 0.000 0.885 98 V CB 2.026 33.853 31.823 0.008 0.000 0.999 98 V HN 0.409 nan 8.190 nan 0.000 0.424 99 I N 3.137 123.706 120.570 -0.002 0.000 2.433 99 I HA 0.493 4.662 4.170 -0.001 0.000 0.292 99 I C -0.188 175.913 176.117 -0.027 0.000 1.001 99 I CA -0.480 60.813 61.300 -0.012 0.000 1.119 99 I CB 2.235 40.224 38.000 -0.017 0.000 1.289 99 I HN 0.693 nan 8.210 nan 0.000 0.438 100 E N 5.379 125.553 120.200 -0.043 0.000 2.191 100 E HA 0.593 4.943 4.350 -0.001 0.000 0.278 100 E C -1.633 174.864 176.600 -0.172 0.000 0.972 100 E CA -0.583 55.757 56.400 -0.100 0.000 0.804 100 E CB 1.746 31.409 29.700 -0.063 0.000 1.110 100 E HN 0.339 nan 8.360 nan 0.000 0.394 101 V N 4.961 124.691 119.914 -0.308 0.000 2.588 101 V HA 0.337 4.457 4.120 -0.001 0.000 0.304 101 V C -0.738 175.021 176.094 -0.559 0.000 1.042 101 V CA -0.841 61.225 62.300 -0.391 0.000 0.877 101 V CB 1.712 33.175 31.823 -0.601 0.000 0.996 101 V HN 0.719 nan 8.190 nan 0.000 0.425 102 H N 4.475 123.488 119.070 -0.094 0.000 2.538 102 H HA 0.468 5.023 4.556 -0.001 0.000 0.353 102 H C 0.572 175.884 175.328 -0.026 0.000 1.109 102 H CA -0.572 55.456 56.048 -0.034 0.000 1.192 102 H CB 2.605 32.381 29.762 0.023 0.000 1.555 102 H HN 0.472 nan 8.280 nan 0.000 0.518 103 L N 1.224 122.537 121.223 0.150 0.000 2.046 103 L HA -0.097 4.243 4.340 -0.001 0.000 0.208 103 L C 1.343 178.287 176.870 0.123 0.000 1.077 103 L CA 1.327 56.255 54.840 0.148 0.000 0.747 103 L CB -0.112 42.096 42.059 0.247 0.000 0.896 103 L HN 0.581 nan 8.230 nan 0.000 0.432 104 T N -3.446 111.198 114.554 0.150 0.000 2.944 104 T HA 0.187 4.537 4.350 -0.001 0.000 0.284 104 T C 0.096 174.791 174.700 -0.008 0.000 1.010 104 T CA -0.821 61.299 62.100 0.033 0.000 1.025 104 T CB 1.459 70.332 68.868 0.009 0.000 1.079 104 T HN -0.078 nan 8.240 nan 0.000 0.516 105 N N 1.417 120.067 118.700 -0.083 0.000 2.415 105 N HA 0.092 4.832 4.740 -0.001 0.000 0.250 105 N C 1.129 176.577 175.510 -0.102 0.000 1.127 105 N CA -0.912 52.077 53.050 -0.101 0.000 0.945 105 N CB -0.160 38.244 38.487 -0.138 0.000 1.196 105 N HN 0.756 nan 8.380 nan 0.000 0.499 106 I N 0.372 120.879 120.570 -0.105 0.000 3.444 106 I HA -0.049 4.121 4.170 -0.001 0.000 0.287 106 I C 0.924 176.961 176.117 -0.134 0.000 1.302 106 I CA 0.497 61.712 61.300 -0.141 0.000 1.368 106 I CB 0.002 37.886 38.000 -0.193 0.000 1.048 106 I HN 0.366 nan 8.210 nan 0.000 0.487 107 Q N 1.831 121.567 119.800 -0.106 0.000 2.389 107 Q HA 0.171 4.510 4.340 -0.001 0.000 0.204 107 Q C 1.721 177.653 176.000 -0.114 0.000 0.944 107 Q CA 0.954 56.698 55.803 -0.099 0.000 0.908 107 Q CB 0.231 28.926 28.738 -0.072 0.000 1.002 107 Q HN 0.711 nan 8.270 nan 0.000 0.493 108 A N 0.463 123.208 122.820 -0.124 0.000 2.574 108 A HA 0.267 4.587 4.320 -0.001 0.000 0.283 108 A C 0.344 177.840 177.584 -0.147 0.000 1.270 108 A CA -0.304 51.659 52.037 -0.124 0.000 0.945 108 A CB 0.277 19.208 19.000 -0.114 0.000 1.127 108 A HN 0.052 nan 8.150 nan 0.000 0.522 109 R N -0.465 119.926 120.500 -0.183 0.000 3.460 109 R HA 0.451 4.791 4.340 -0.001 0.000 0.219 109 R C -0.783 175.337 176.300 -0.300 0.000 1.633 109 R CA -0.972 54.993 56.100 -0.224 0.000 0.940 109 R CB 0.087 30.252 30.300 -0.225 0.000 1.845 109 R HN 0.261 nan 8.270 nan 0.000 0.528 110 E N 1.390 121.317 120.200 -0.455 0.000 2.418 110 E HA -0.100 4.250 4.350 -0.001 0.000 0.261 110 E C 0.513 176.780 176.600 -0.556 0.000 1.070 110 E CA 0.204 56.226 56.400 -0.630 0.000 0.931 110 E CB 0.555 29.485 29.700 -1.282 0.000 0.954 110 E HN 0.440 nan 8.360 nan 0.000 0.439 111 E N 1.348 121.317 120.200 -0.384 0.000 2.153 111 E HA -0.194 4.156 4.350 -0.001 0.000 0.194 111 E C 1.249 177.733 176.600 -0.194 0.000 0.988 111 E CA 1.203 57.471 56.400 -0.219 0.000 0.811 111 E CB -0.167 29.470 29.700 -0.106 0.000 0.746 111 E HN 0.644 nan 8.360 nan 0.000 0.466 112 F N -0.733 119.132 119.950 -0.142 0.000 2.604 112 F HA 0.217 4.744 4.527 -0.000 0.000 0.298 112 F C 1.515 177.108 175.800 -0.345 0.000 1.131 112 F CA 0.381 58.280 58.000 -0.167 0.000 1.457 112 F CB -0.331 38.602 39.000 -0.110 0.000 1.095 112 F HN -0.107 nan 8.300 nan 0.000 0.574 113 R N 0.584 120.808 120.500 -0.459 0.000 2.300 113 R HA 0.111 4.451 4.340 -0.001 0.000 0.199 113 R C 1.741 177.801 176.300 -0.399 0.000 0.920 113 R CA 0.147 55.761 56.100 -0.810 0.000 1.046 113 R CB -0.100 29.823 30.300 -0.629 0.000 0.984 113 R HN 0.325 nan 8.270 nan 0.000 0.493 114 K N 0.805 121.071 120.400 -0.222 0.000 2.103 114 K HA -0.085 4.234 4.320 -0.001 0.000 0.204 114 K C 0.710 177.282 176.600 -0.046 0.000 1.052 114 K CA 0.677 56.895 56.287 -0.115 0.000 0.945 114 K CB -0.115 32.321 32.500 -0.107 0.000 0.722 114 K HN -0.002 nan 8.250 nan 0.000 0.443 115 N N 0.652 119.326 118.700 -0.043 0.000 2.497 115 N HA -0.031 4.708 4.740 -0.001 0.000 0.271 115 N C -1.382 174.136 175.510 0.014 0.000 1.142 115 N CA 0.121 53.123 53.050 -0.080 0.000 0.965 115 N CB 1.139 39.501 38.487 -0.209 0.000 1.077 115 N HN -0.183 nan 8.380 nan 0.000 0.462 116 S N 3.472 119.152 115.700 -0.033 0.000 2.664 116 S HA 0.269 4.738 4.470 -0.001 0.000 0.262 116 S C 0.182 174.796 174.600 0.023 0.000 1.229 116 S CA -0.623 57.590 58.200 0.022 0.000 1.151 116 S CB -0.252 63.004 63.200 0.094 0.000 1.054 116 S HN 0.562 nan 8.310 nan 0.000 0.483 117 Y N 2.611 122.962 120.300 0.085 0.000 2.128 117 Y HA -0.194 4.356 4.550 0.000 0.000 0.284 117 Y C 3.058 178.990 175.900 0.053 0.000 1.154 117 Y CA 2.143 60.281 58.100 0.062 0.000 1.149 117 Y CB -1.191 37.303 38.460 0.056 0.000 0.976 117 Y HN 0.763 nan 8.280 nan 0.000 0.505 118 T N -3.168 111.521 114.554 0.226 0.000 2.746 118 T HA -0.133 4.217 4.350 -0.001 0.000 0.267 118 T C 2.357 177.121 174.700 0.107 0.000 1.039 118 T CA 1.320 63.505 62.100 0.141 0.000 1.142 118 T CB -1.191 67.749 68.868 0.121 0.000 0.866 118 T HN 0.365 nan 8.240 nan 0.000 0.444 119 G N 1.228 110.095 108.800 0.112 0.000 2.408 119 G HA2 0.105 4.065 3.960 -0.001 0.000 0.217 119 G HA3 0.105 4.065 3.960 -0.001 0.000 0.217 119 G C 1.918 176.864 174.900 0.076 0.000 1.150 119 G CA 0.721 45.877 45.100 0.094 0.000 0.776 119 G HN 0.754 nan 8.290 nan 0.000 0.542 120 A N 0.928 123.799 122.820 0.085 0.000 2.019 120 A HA 0.304 4.623 4.320 -0.001 0.000 0.219 120 A C 2.657 180.281 177.584 0.067 0.000 1.164 120 A CA 2.083 54.165 52.037 0.075 0.000 0.644 120 A CB -0.446 18.609 19.000 0.092 0.000 0.805 120 A HN 0.716 nan 8.150 nan 0.000 0.449 121 A N -1.548 121.316 122.820 0.072 0.000 2.072 121 A HA 0.195 4.515 4.320 -0.001 0.000 0.216 121 A C 1.122 178.729 177.584 0.038 0.000 1.156 121 A CA 0.580 52.649 52.037 0.053 0.000 0.701 121 A CB -0.656 18.378 19.000 0.056 0.000 0.816 121 A HN 0.496 nan 8.150 nan 0.000 0.458 122 C N -0.865 118.459 119.300 0.039 0.000 2.534 122 C HA 0.492 4.951 4.460 -0.001 0.000 0.385 122 C C 2.276 177.278 174.990 0.020 0.000 1.264 122 C CA -0.112 58.922 59.018 0.026 0.000 2.342 122 C CB 0.618 28.372 27.740 0.024 0.000 2.564 122 C HN 0.593 nan 8.230 nan 0.000 0.603 123 G N 1.020 109.827 108.800 0.011 0.000 2.432 123 G HA2 0.362 4.321 3.960 -0.001 0.000 0.219 123 G HA3 0.362 4.321 3.960 -0.001 0.000 0.219 123 G C 0.595 175.500 174.900 0.007 0.000 1.135 123 G CA 1.038 46.141 45.100 0.006 0.000 0.767 123 G HN 1.078 nan 8.290 nan 0.000 0.550 124 G N -1.838 106.967 108.800 0.008 0.000 2.690 124 G HA2 0.517 4.477 3.960 -0.001 0.000 0.293 124 G HA3 0.517 4.477 3.960 -0.001 0.000 0.293 124 G C -1.996 172.912 174.900 0.013 0.000 1.399 124 G CA -0.385 44.720 45.100 0.010 0.000 0.890 124 G HN 0.367 nan 8.290 nan 0.000 0.485 125 V N 0.876 120.806 119.914 0.025 0.000 2.709 125 V HA 0.624 4.743 4.120 -0.001 0.000 0.308 125 V C -0.571 175.555 176.094 0.054 0.000 1.062 125 V CA -0.621 61.703 62.300 0.039 0.000 0.901 125 V CB 1.776 33.644 31.823 0.075 0.000 1.003 125 V HN 0.679 nan 8.190 nan 0.000 0.425 126 I N 5.480 126.080 120.570 0.049 0.000 2.466 126 I HA 0.705 4.875 4.170 -0.001 0.000 0.289 126 I C -0.434 175.775 176.117 0.154 0.000 1.026 126 I CA -0.446 60.919 61.300 0.108 0.000 1.078 126 I CB 1.844 39.854 38.000 0.017 0.000 1.249 126 I HN 0.746 nan 8.210 nan 0.000 0.429 127 M N 3.477 123.218 119.600 0.236 0.000 2.421 127 M HA 0.779 5.259 4.480 -0.001 0.000 0.287 127 M C 0.151 176.407 176.300 -0.074 0.000 1.183 127 M CA -0.413 54.970 55.300 0.138 0.000 0.916 127 M CB 2.344 35.020 32.600 0.126 0.000 1.701 127 M HN 0.698 nan 8.290 nan 0.000 0.470 128 G N 1.495 110.229 108.800 -0.109 0.000 2.141 128 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.231 128 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.231 128 G C -0.327 174.313 174.900 -0.433 0.000 0.984 128 G CA 0.420 45.345 45.100 -0.292 0.000 0.660 128 G HN 0.767 nan 8.290 nan 0.000 0.525 129 F N 1.422 121.366 119.950 -0.009 0.000 2.664 129 F HA 0.461 4.987 4.527 -0.001 0.000 0.303 129 F C 1.975 177.778 175.800 0.005 0.000 1.092 129 F CA 0.628 58.623 58.000 -0.009 0.000 1.305 129 F CB 0.315 39.302 39.000 -0.021 0.000 1.054 129 F HN 0.687 nan 8.300 nan 0.000 0.565 130 G N 1.673 110.552 108.800 0.133 0.000 2.578 130 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.275 130 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.275 130 G C -1.584 173.414 174.900 0.163 0.000 1.271 130 G CA -0.169 45.010 45.100 0.131 0.000 0.941 130 G HN 0.178 nan 8.290 nan 0.000 0.564 131 P HA -0.087 nan 4.420 nan 0.000 0.217 131 P C 2.226 179.657 177.300 0.219 0.000 1.151 131 P CA 1.556 64.805 63.100 0.248 0.000 0.849 131 P CB -0.066 31.714 31.700 0.132 0.000 0.787 132 L N -0.172 121.131 121.223 0.135 0.000 2.129 132 L HA -0.095 4.245 4.340 -0.001 0.000 0.212 132 L C 2.223 179.089 176.870 -0.008 0.000 1.087 132 L CA 2.307 57.186 54.840 0.064 0.000 0.757 132 L CB -1.662 40.441 42.059 0.073 0.000 0.896 132 L HN -0.027 nan 8.230 nan 0.000 0.434 133 G N -1.551 107.261 108.800 0.020 0.000 2.475 133 G HA2 -0.345 3.615 3.960 -0.001 0.000 0.220 133 G HA3 -0.345 3.615 3.960 -0.001 0.000 0.220 133 G C 1.376 176.171 174.900 -0.175 0.000 1.125 133 G CA 1.239 46.278 45.100 -0.103 0.000 0.755 133 G HN 0.545 nan 8.290 nan 0.000 0.565 134 Y N 0.735 121.010 120.300 -0.040 0.000 2.242 134 Y HA -0.046 4.504 4.550 -0.001 0.000 0.291 134 Y C 2.783 178.588 175.900 -0.159 0.000 1.137 134 Y CA 1.142 59.210 58.100 -0.053 0.000 1.181 134 Y CB -0.033 38.433 38.460 0.009 0.000 0.989 134 Y HN 0.113 nan 8.280 nan 0.000 0.527 135 N N -0.354 118.278 118.700 -0.114 0.000 2.270 135 N HA -0.099 4.640 4.740 -0.001 0.000 0.181 135 N C 1.614 176.817 175.510 -0.511 0.000 1.016 135 N CA 1.156 53.892 53.050 -0.523 0.000 0.870 135 N CB -0.292 37.822 38.487 -0.623 0.000 0.979 135 N HN 0.376 nan 8.380 nan 0.000 0.431 136 M N 0.103 119.527 119.600 -0.292 0.000 2.175 136 M HA -0.039 4.440 4.480 -0.001 0.000 0.264 136 M C 2.096 178.293 176.300 -0.172 0.000 1.063 136 M CA 1.339 56.495 55.300 -0.240 0.000 1.119 136 M CB -0.156 32.269 32.600 -0.293 0.000 1.377 136 M HN 0.136 nan 8.290 nan 0.000 0.415 137 A N 0.282 123.017 122.820 -0.142 0.000 1.930 137 A HA -0.109 4.211 4.320 -0.001 0.000 0.217 137 A C 2.140 179.691 177.584 -0.055 0.000 1.175 137 A CA 1.227 53.216 52.037 -0.079 0.000 0.627 137 A CB -0.847 18.124 19.000 -0.048 0.000 0.815 137 A HN 0.431 nan 8.150 nan 0.000 0.443 138 L N -0.974 120.196 121.223 -0.088 0.000 1.994 138 L HA -0.243 4.097 4.340 -0.001 0.000 0.208 138 L C 2.872 179.748 176.870 0.010 0.000 1.071 138 L CA 2.133 56.945 54.840 -0.046 0.000 0.745 138 L CB -0.425 41.566 42.059 -0.114 0.000 0.892 138 L HN 0.680 nan 8.230 nan 0.000 0.431 139 M N -0.382 119.206 119.600 -0.021 0.000 2.082 139 M HA -0.265 4.214 4.480 -0.001 0.000 0.258 139 M C 2.239 178.567 176.300 0.047 0.000 1.069 139 M CA 2.375 57.731 55.300 0.094 0.000 1.102 139 M CB -0.229 32.424 32.600 0.088 0.000 1.336 139 M HN 0.228 nan 8.290 nan 0.000 0.404 140 A N 0.356 123.175 122.820 -0.001 0.000 1.873 140 A HA -0.195 4.125 4.320 -0.001 0.000 0.215 140 A C 2.127 179.717 177.584 0.010 0.000 1.186 140 A CA 1.999 54.035 52.037 -0.003 0.000 0.616 140 A CB -0.794 18.190 19.000 -0.026 0.000 0.823 140 A HN 0.690 nan 8.150 nan 0.000 0.442 141 M N -0.123 119.483 119.600 0.011 0.000 2.117 141 M HA -0.084 4.395 4.480 -0.001 0.000 0.262 141 M C 1.904 178.222 176.300 0.031 0.000 1.065 141 M CA 1.712 57.023 55.300 0.018 0.000 1.114 141 M CB -0.619 31.992 32.600 0.019 0.000 1.361 141 M HN 0.113 nan 8.290 nan 0.000 0.408 142 V N 1.146 121.088 119.914 0.047 0.000 2.287 142 V HA -0.321 3.799 4.120 -0.001 0.000 0.248 142 V C 2.278 178.398 176.094 0.044 0.000 1.053 142 V CA 2.148 64.481 62.300 0.054 0.000 1.027 142 V CB -1.078 30.794 31.823 0.082 0.000 0.646 142 V HN 0.535 nan 8.190 nan 0.000 0.447 143 N N -0.125 118.600 118.700 0.042 0.000 2.166 143 N HA -0.098 4.642 4.740 -0.001 0.000 0.186 143 N C 1.807 177.331 175.510 0.024 0.000 1.019 143 N CA 1.642 54.712 53.050 0.032 0.000 0.856 143 N CB -0.183 38.322 38.487 0.029 0.000 0.993 143 N HN 0.437 nan 8.380 nan 0.000 0.426 144 I N 1.053 121.634 120.570 0.019 0.000 2.315 144 I HA -0.191 3.979 4.170 -0.001 0.000 0.248 144 I C 2.124 178.252 176.117 0.018 0.000 1.117 144 I CA 0.709 62.016 61.300 0.011 0.000 1.404 144 I CB -0.057 37.945 38.000 0.005 0.000 1.071 144 I HN 0.038 nan 8.210 nan 0.000 0.419 145 L N 0.102 121.340 121.223 0.025 0.000 2.109 145 L HA -0.121 4.219 4.340 -0.001 0.000 0.207 145 L C 2.769 179.661 176.870 0.037 0.000 1.086 145 L CA 1.054 55.913 54.840 0.031 0.000 0.760 145 L CB -0.624 41.454 42.059 0.031 0.000 0.910 145 L HN 0.213 nan 8.230 nan 0.000 0.437 146 A N -0.235 122.606 122.820 0.036 0.000 1.898 146 A HA -0.243 4.077 4.320 -0.001 0.000 0.216 146 A C 2.250 179.862 177.584 0.047 0.000 1.181 146 A CA 1.704 53.764 52.037 0.038 0.000 0.620 146 A CB -0.448 18.572 19.000 0.034 0.000 0.819 146 A HN 0.421 nan 8.150 nan 0.000 0.442 147 E N -0.818 119.408 120.200 0.043 0.000 2.110 147 E HA -0.177 4.173 4.350 -0.001 0.000 0.193 147 E C 2.016 178.664 176.600 0.080 0.000 0.988 147 E CA 1.246 57.677 56.400 0.051 0.000 0.804 147 E CB -0.167 29.549 29.700 0.025 0.000 0.745 147 E HN 0.654 nan 8.360 nan 0.000 0.458 148 M N 0.292 119.931 119.600 0.066 0.000 2.159 148 M HA -0.163 4.317 4.480 -0.001 0.000 0.263 148 M C 2.363 178.755 176.300 0.154 0.000 1.063 148 M CA 1.330 56.692 55.300 0.104 0.000 1.110 148 M CB -0.028 32.611 32.600 0.066 0.000 1.374 148 M HN -0.058 nan 8.290 nan 0.000 0.411 149 K N 0.346 120.805 120.400 0.098 0.000 2.001 149 K HA -0.136 4.184 4.320 -0.001 0.000 0.208 149 K C 1.985 178.632 176.600 0.078 0.000 1.048 149 K CA 1.465 57.798 56.287 0.076 0.000 0.932 149 K CB -0.152 32.376 32.500 0.048 0.000 0.715 149 K HN 0.279 nan 8.250 nan 0.000 0.437 150 A N 1.031 123.901 122.820 0.083 0.000 1.903 150 A HA -0.237 4.083 4.320 -0.001 0.000 0.219 150 A C 2.038 179.682 177.584 0.099 0.000 1.191 150 A CA 1.849 53.932 52.037 0.077 0.000 0.638 150 A CB -0.991 18.056 19.000 0.078 0.000 0.823 150 A HN 0.574 nan 8.150 nan 0.000 0.451 151 F N 0.526 120.479 119.950 0.005 0.000 2.171 151 F HA -0.185 4.341 4.527 -0.001 0.000 0.300 151 F C 2.420 178.222 175.800 0.004 0.000 1.090 151 F CA 2.110 60.113 58.000 0.004 0.000 1.293 151 F CB -0.235 38.769 39.000 0.005 0.000 1.013 151 F HN 0.321 nan 8.300 nan 0.000 0.486 152 Q N 0.239 120.026 119.800 -0.022 0.000 2.167 152 Q HA -0.086 4.254 4.340 -0.001 0.000 0.202 152 Q C 0.647 176.559 176.000 -0.147 0.000 0.970 152 Q CA 0.948 56.677 55.803 -0.125 0.000 0.855 152 Q CB -0.113 28.636 28.738 0.019 0.000 0.911 152 Q HN 0.549 nan 8.270 nan 0.000 0.438 153 E N 0.000 120.149 120.200 -0.085 0.000 2.725 153 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 153 E CA 0.000 56.357 56.400 -0.071 0.000 0.976 153 E CB 0.000 29.682 29.700 -0.030 0.000 0.812 153 E HN 0.000 nan 8.360 nan 0.000 0.440