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 1fa7_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRLLHTMLRV GDLQRSIDFY TKVLGMKLLR TSENPEYKYS LAFVGYGPET DATA SEQUENCE EEAVIELTYN WGVDKYELGT AYGHIALSVD NAAEACEKIR QNGGNVTREA DATA SEQUENCE GPVKGGTTVI AFVEDPDGYK IELIEEXXXX XXXGN 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 0.000 176.293 176.300 -0.012 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.014 0.000 1.302 2 R N 0.666 121.156 120.500 -0.017 0.000 2.728 2 R HA 0.648 4.987 4.340 -0.003 0.000 0.274 2 R C -2.095 174.190 176.300 -0.026 0.000 1.030 2 R CA -1.073 55.018 56.100 -0.014 0.000 0.876 2 R CB 1.548 31.844 30.300 -0.006 0.000 1.259 2 R HN 0.719 nan 8.270 nan 0.000 0.468 3 L N 2.768 123.979 121.223 -0.019 0.000 2.325 3 L HA 0.205 4.543 4.340 -0.003 0.000 0.284 3 L C 0.685 177.540 176.870 -0.026 0.000 1.089 3 L CA -0.323 54.499 54.840 -0.031 0.000 0.836 3 L CB 0.568 42.620 42.059 -0.012 0.000 1.184 3 L HN 0.649 nan 8.230 nan 0.000 0.444 4 L N 4.977 126.155 121.223 -0.076 0.000 2.071 4 L HA 0.109 4.448 4.340 -0.003 0.000 0.201 4 L C 0.654 177.559 176.870 0.058 0.000 1.076 4 L CA 0.391 55.205 54.840 -0.042 0.000 0.755 4 L CB -0.272 41.721 42.059 -0.110 0.000 0.915 4 L HN 0.708 nan 8.230 nan 0.000 0.445 5 H N -3.323 115.770 119.070 0.038 0.000 2.950 5 H HA 0.330 4.884 4.556 -0.003 0.000 0.307 5 H C -1.475 173.844 175.328 -0.014 0.000 1.403 5 H CA -0.869 55.199 56.048 0.033 0.000 1.145 5 H CB 1.377 31.201 29.762 0.103 0.000 1.844 5 H HN -0.266 nan 8.280 nan 0.000 0.515 6 T N 2.732 117.377 114.554 0.153 0.000 2.809 6 T HA 0.256 4.604 4.350 -0.003 0.000 0.284 6 T C 0.012 174.690 174.700 -0.036 0.000 0.992 6 T CA -0.733 61.384 62.100 0.029 0.000 0.957 6 T CB 1.082 69.943 68.868 -0.011 0.000 0.942 6 T HN 0.435 nan 8.240 nan 0.000 0.439 7 M N 5.189 124.753 119.600 -0.060 0.000 2.209 7 M HA 0.538 5.017 4.480 -0.003 0.000 0.355 7 M C -1.797 174.310 176.300 -0.322 0.000 1.171 7 M CA -0.806 54.376 55.300 -0.197 0.000 1.069 7 M CB 0.080 32.591 32.600 -0.148 0.000 1.622 7 M HN 0.585 nan 8.290 nan 0.000 0.459 8 L N 4.978 125.960 121.223 -0.401 0.000 2.408 8 L HA 0.570 4.908 4.340 -0.003 0.000 0.268 8 L C -0.193 176.488 176.870 -0.315 0.000 0.986 8 L CA -0.819 53.733 54.840 -0.481 0.000 0.820 8 L CB 2.230 43.741 42.059 -0.915 0.000 1.303 8 L HN 0.655 nan 8.230 nan 0.000 0.411 9 R N 1.900 122.236 120.500 -0.274 0.000 2.298 9 R HA 0.506 4.845 4.340 -0.003 0.000 0.310 9 R C -0.520 175.731 176.300 -0.082 0.000 1.068 9 R CA -0.433 55.449 56.100 -0.363 0.000 0.957 9 R CB 1.400 31.090 30.300 -1.016 0.000 1.003 9 R HN 0.515 nan 8.270 nan 0.000 0.454 10 V N -0.286 119.712 119.914 0.140 0.000 2.815 10 V HA 0.599 4.718 4.120 -0.003 0.000 0.314 10 V C 0.865 177.247 176.094 0.480 0.000 1.064 10 V CA -0.584 61.904 62.300 0.313 0.000 0.952 10 V CB 1.819 33.782 31.823 0.233 0.000 1.020 10 V HN 0.818 nan 8.190 nan 0.000 0.439 11 G N 0.742 109.768 108.800 0.376 0.000 2.551 11 G HA2 0.095 4.053 3.960 -0.003 0.000 0.216 11 G HA3 0.095 4.053 3.960 -0.003 0.000 0.216 11 G C 0.254 175.306 174.900 0.252 0.000 1.137 11 G CA 0.970 46.268 45.100 0.329 0.000 0.798 11 G HN 0.896 nan 8.290 nan 0.000 0.536 12 D N -0.592 119.876 120.400 0.114 0.000 2.470 12 D HA 0.106 4.745 4.640 -0.003 0.000 0.233 12 D C 0.957 177.191 176.300 -0.111 0.000 1.372 12 D CA -0.699 53.233 54.000 -0.113 0.000 0.994 12 D CB 1.328 42.098 40.800 -0.050 0.000 1.377 12 D HN -0.129 nan 8.370 nan 0.000 0.586 13 L N 4.035 125.082 121.223 -0.293 0.000 1.990 13 L HA -0.186 4.152 4.340 -0.003 0.000 0.213 13 L C 2.183 179.029 176.870 -0.039 0.000 1.072 13 L CA 2.271 57.045 54.840 -0.111 0.000 0.755 13 L CB -0.639 41.346 42.059 -0.125 0.000 0.889 13 L HN 0.521 nan 8.230 nan 0.000 0.432 14 Q N -0.555 119.199 119.800 -0.076 0.000 2.124 14 Q HA -0.222 4.117 4.340 -0.003 0.000 0.202 14 Q C 2.445 178.462 176.000 0.028 0.000 0.977 14 Q CA 1.801 57.595 55.803 -0.016 0.000 0.850 14 Q CB -0.293 28.427 28.738 -0.031 0.000 0.901 14 Q HN 0.477 nan 8.270 nan 0.000 0.429 15 R N -0.857 119.653 120.500 0.017 0.000 2.091 15 R HA -0.111 4.227 4.340 -0.003 0.000 0.238 15 R C 2.048 178.423 176.300 0.125 0.000 1.136 15 R CA 1.786 57.919 56.100 0.054 0.000 0.959 15 R CB -0.203 30.112 30.300 0.026 0.000 0.856 15 R HN 0.242 nan 8.270 nan 0.000 0.437 16 S N 0.627 116.416 115.700 0.149 0.000 2.357 16 S HA -0.058 4.410 4.470 -0.003 0.000 0.221 16 S C 1.940 176.755 174.600 0.359 0.000 1.031 16 S CA 1.183 59.558 58.200 0.291 0.000 0.982 16 S CB -0.184 63.180 63.200 0.273 0.000 0.853 16 S HN 0.272 nan 8.310 nan 0.000 0.458 17 I N 2.352 123.041 120.570 0.198 0.000 2.118 17 I HA -0.270 3.898 4.170 -0.003 0.000 0.241 17 I C 2.104 178.323 176.117 0.170 0.000 1.070 17 I CA 1.403 62.800 61.300 0.161 0.000 1.327 17 I CB -0.604 37.445 38.000 0.082 0.000 1.034 17 I HN 0.200 nan 8.210 nan 0.000 0.405 18 D N 0.559 121.042 120.400 0.138 0.000 2.133 18 D HA -0.250 4.389 4.640 -0.003 0.000 0.195 18 D C 1.942 178.315 176.300 0.121 0.000 0.997 18 D CA 1.482 55.548 54.000 0.109 0.000 0.840 18 D CB -0.523 40.332 40.800 0.090 0.000 0.947 18 D HN 0.302 nan 8.370 nan 0.000 0.452 19 F N 0.452 120.412 119.950 0.017 0.000 2.075 19 F HA -0.252 4.273 4.527 -0.003 0.000 0.297 19 F C 2.243 177.961 175.800 -0.136 0.000 1.113 19 F CA 1.447 59.399 58.000 -0.079 0.000 1.218 19 F CB -0.528 38.381 39.000 -0.152 0.000 0.984 19 F HN -0.066 nan 8.300 nan 0.000 0.472 20 Y N 0.324 120.657 120.300 0.054 0.000 2.242 20 Y HA -0.190 4.359 4.550 -0.002 0.000 0.291 20 Y C 2.807 178.621 175.900 -0.144 0.000 1.137 20 Y CA 1.853 59.907 58.100 -0.077 0.000 1.181 20 Y CB -0.916 37.553 38.460 0.014 0.000 0.989 20 Y HN 0.232 nan 8.280 nan 0.000 0.527 21 T N -2.012 112.577 114.554 0.058 0.000 2.739 21 T HA -0.081 4.268 4.350 -0.003 0.000 0.249 21 T C 1.763 176.444 174.700 -0.030 0.000 1.050 21 T CA 1.026 63.130 62.100 0.007 0.000 1.165 21 T CB -0.408 68.478 68.868 0.030 0.000 0.872 21 T HN 0.113 nan 8.240 nan 0.000 0.411 22 K N 0.721 121.102 120.400 -0.031 0.000 2.063 22 K HA -0.006 4.312 4.320 -0.003 0.000 0.208 22 K C 2.392 178.931 176.600 -0.101 0.000 1.048 22 K CA 1.379 57.640 56.287 -0.043 0.000 0.928 22 K CB -0.391 32.100 32.500 -0.016 0.000 0.713 22 K HN 0.240 nan 8.250 nan 0.000 0.442 23 V N 1.014 120.796 119.914 -0.220 0.000 2.492 23 V HA -0.072 4.046 4.120 -0.003 0.000 0.241 23 V C 1.949 177.842 176.094 -0.334 0.000 1.041 23 V CA 1.013 63.109 62.300 -0.338 0.000 1.057 23 V CB -0.176 31.276 31.823 -0.618 0.000 0.711 23 V HN 0.207 nan 8.190 nan 0.000 0.468 24 L N 0.575 121.560 121.223 -0.397 0.000 2.554 24 L HA 0.273 4.612 4.340 -0.003 0.000 0.226 24 L C 1.808 178.712 176.870 0.057 0.000 1.137 24 L CA 0.979 55.708 54.840 -0.186 0.000 0.863 24 L CB -0.413 41.532 42.059 -0.191 0.000 0.985 24 L HN 0.604 nan 8.230 nan 0.000 0.451 25 G N -0.302 108.509 108.800 0.018 0.000 2.176 25 G HA2 -0.292 3.667 3.960 -0.003 0.000 0.253 25 G HA3 -0.292 3.667 3.960 -0.003 0.000 0.253 25 G C 0.405 175.380 174.900 0.125 0.000 0.979 25 G CA 0.115 45.286 45.100 0.119 0.000 0.641 25 G HN 0.208 nan 8.290 nan 0.000 0.530 26 M N -0.444 119.118 119.600 -0.064 0.000 2.036 26 M HA 0.459 4.937 4.480 -0.003 0.000 0.276 26 M C 0.616 176.882 176.300 -0.057 0.000 1.262 26 M CA 0.253 55.425 55.300 -0.214 0.000 1.097 26 M CB 0.380 32.778 32.600 -0.337 0.000 1.386 26 M HN -0.104 nan 8.290 nan 0.000 0.482 27 K N 1.527 121.893 120.400 -0.057 0.000 2.371 27 K HA 0.433 4.751 4.320 -0.003 0.000 0.251 27 K C -1.448 175.150 176.600 -0.004 0.000 0.934 27 K CA -0.925 55.357 56.287 -0.007 0.000 0.798 27 K CB 1.953 34.460 32.500 0.013 0.000 1.204 27 K HN 0.442 nan 8.250 nan 0.000 0.427 28 L N 4.532 125.764 121.223 0.015 0.000 2.456 28 L HA 0.100 4.439 4.340 -0.003 0.000 0.277 28 L C 0.761 177.653 176.870 0.036 0.000 1.124 28 L CA 0.545 55.403 54.840 0.030 0.000 0.880 28 L CB -0.230 41.850 42.059 0.036 0.000 1.192 28 L HN 0.665 nan 8.230 nan 0.000 0.463 29 L N 5.003 126.257 121.223 0.052 0.000 2.127 29 L HA 0.180 4.519 4.340 -0.003 0.000 0.203 29 L C 0.789 177.680 176.870 0.035 0.000 1.080 29 L CA 0.438 55.301 54.840 0.038 0.000 0.768 29 L CB -0.366 41.714 42.059 0.035 0.000 0.924 29 L HN 0.760 nan 8.230 nan 0.000 0.444 30 R N -1.143 119.410 120.500 0.089 0.000 2.753 30 R HA 0.482 4.821 4.340 -0.003 0.000 0.272 30 R C -1.288 175.125 176.300 0.188 0.000 1.034 30 R CA -0.599 55.552 56.100 0.085 0.000 0.869 30 R CB 0.891 31.186 30.300 -0.008 0.000 1.264 30 R HN -0.105 nan 8.270 nan 0.000 0.481 31 T N -1.318 113.323 114.554 0.145 0.000 2.883 31 T HA 0.835 5.183 4.350 -0.003 0.000 0.296 31 T C -0.498 174.294 174.700 0.154 0.000 1.117 31 T CA -0.326 61.874 62.100 0.167 0.000 1.006 31 T CB 1.817 70.754 68.868 0.115 0.000 1.191 31 T HN 1.136 nan 8.240 nan 0.000 0.508 32 S N -0.046 115.758 115.700 0.175 0.000 2.587 32 S HA 0.761 5.229 4.470 -0.003 0.000 0.269 32 S C -1.992 172.700 174.600 0.153 0.000 1.154 32 S CA -1.049 57.240 58.200 0.148 0.000 0.824 32 S CB 1.797 65.088 63.200 0.153 0.000 1.118 32 S HN 1.270 nan 8.310 nan 0.000 0.462 33 E N 0.735 121.001 120.200 0.109 0.000 2.308 33 E HA 0.577 4.925 4.350 -0.003 0.000 0.275 33 E C -1.600 174.986 176.600 -0.024 0.000 0.890 33 E CA -0.751 55.727 56.400 0.130 0.000 0.754 33 E CB 1.340 31.212 29.700 0.286 0.000 1.207 33 E HN 0.495 nan 8.360 nan 0.000 0.426 34 N N 3.755 122.253 118.700 -0.338 0.000 2.479 34 N HA 0.288 5.027 4.740 -0.003 0.000 0.261 34 N C -2.024 173.204 175.510 -0.469 0.000 0.979 34 N CA -2.282 50.502 53.050 -0.444 0.000 0.930 34 N CB 1.662 39.642 38.487 -0.845 0.000 1.172 34 N HN 0.323 nan 8.380 nan 0.000 0.499 35 P HA -0.059 nan 4.420 nan 0.000 0.218 35 P C 1.017 178.181 177.300 -0.227 0.000 1.152 35 P CA 0.863 63.932 63.100 -0.051 0.000 0.826 35 P CB 0.779 32.552 31.700 0.122 0.000 0.790 36 E N -0.411 119.641 120.200 -0.247 0.000 2.038 36 E HA -0.196 4.152 4.350 -0.003 0.000 0.195 36 E C 1.423 177.695 176.600 -0.546 0.000 1.000 36 E CA 1.251 57.404 56.400 -0.411 0.000 0.803 36 E CB -0.359 29.019 29.700 -0.538 0.000 0.750 36 E HN 0.277 nan 8.360 nan 0.000 0.448 37 Y N -0.051 120.130 120.300 -0.199 0.000 2.482 37 Y HA 0.183 4.736 4.550 0.004 0.000 0.270 37 Y C 0.000 175.730 175.900 -0.283 0.000 1.152 37 Y CA 0.185 58.215 58.100 -0.116 0.000 1.292 37 Y CB 0.321 38.875 38.460 0.156 0.000 1.070 37 Y HN -0.110 nan 8.280 nan 0.000 0.528 38 K N 0.314 120.323 120.400 -0.652 0.000 3.619 38 K HA -0.243 4.076 4.320 -0.003 0.000 0.275 38 K C -1.316 174.405 176.600 -1.465 0.000 0.993 38 K CA 0.631 56.077 56.287 -1.402 0.000 0.787 38 K CB -2.545 29.570 32.500 -0.641 0.000 1.431 38 K HN 0.600 nan 8.250 nan 0.000 0.451 39 Y N -3.412 116.065 120.300 -1.372 0.000 2.625 39 Y HA 0.751 5.300 4.550 -0.002 0.000 0.338 39 Y C -0.674 175.170 175.900 -0.093 0.000 1.123 39 Y CA -1.325 56.361 58.100 -0.691 0.000 1.046 39 Y CB 1.671 39.948 38.460 -0.306 0.000 1.299 39 Y HN -0.046 nan 8.280 nan 0.000 0.464 40 S N 2.000 117.971 115.700 0.452 0.000 2.538 40 S HA 0.773 5.242 4.470 -0.003 0.000 0.288 40 S C -1.213 173.616 174.600 0.381 0.000 1.108 40 S CA -0.798 57.692 58.200 0.482 0.000 0.971 40 S CB 1.216 64.779 63.200 0.605 0.000 1.041 40 S HN 0.638 nan 8.310 nan 0.000 0.483 41 L N 1.810 123.200 121.223 0.278 0.000 2.341 41 L HA 0.965 5.303 4.340 -0.003 0.000 0.267 41 L C -0.349 176.571 176.870 0.085 0.000 1.009 41 L CA -0.987 53.927 54.840 0.123 0.000 0.819 41 L CB 1.853 43.972 42.059 0.099 0.000 1.323 41 L HN 0.730 nan 8.230 nan 0.000 0.425 42 A N 1.667 124.446 122.820 -0.069 0.000 2.408 42 A HA 0.778 5.096 4.320 -0.003 0.000 0.295 42 A C -1.465 176.023 177.584 -0.160 0.000 1.040 42 A CA -0.315 51.716 52.037 -0.010 0.000 0.707 42 A CB 0.788 19.794 19.000 0.011 0.000 1.235 42 A HN 0.432 nan 8.150 nan 0.000 0.418 43 F N 2.140 122.043 119.950 -0.078 0.000 2.415 43 F HA 0.537 5.062 4.527 -0.004 0.000 0.348 43 F C 0.490 176.226 175.800 -0.106 0.000 1.119 43 F CA -0.541 57.386 58.000 -0.121 0.000 1.069 43 F CB 2.086 41.011 39.000 -0.124 0.000 1.124 43 F HN 0.475 nan 8.300 nan 0.000 0.472 44 V N 0.683 120.587 119.914 -0.018 0.000 2.680 44 V HA 1.092 5.211 4.120 -0.003 0.000 0.309 44 V C -0.276 175.756 176.094 -0.104 0.000 1.052 44 V CA -0.648 61.609 62.300 -0.072 0.000 0.908 44 V CB 1.222 32.963 31.823 -0.136 0.000 1.001 44 V HN 0.975 nan 8.190 nan 0.000 0.431 45 G N 1.598 110.319 108.800 -0.131 0.000 2.523 45 G HA2 0.437 4.395 3.960 -0.003 0.000 0.291 45 G HA3 0.437 4.395 3.960 -0.003 0.000 0.291 45 G C -1.223 173.560 174.900 -0.195 0.000 1.450 45 G CA -0.560 44.438 45.100 -0.170 0.000 0.790 45 G HN 0.638 nan 8.290 nan 0.000 0.496 46 Y N 0.132 120.457 120.300 0.042 0.000 2.490 46 Y HA 0.430 4.978 4.550 -0.002 0.000 0.281 46 Y C 1.631 177.546 175.900 0.025 0.000 1.174 46 Y CA 0.698 58.816 58.100 0.031 0.000 1.295 46 Y CB 0.851 39.327 38.460 0.027 0.000 1.062 46 Y HN 0.788 nan 8.280 nan 0.000 0.522 47 G N -0.628 108.251 108.800 0.131 0.000 2.623 47 G HA2 0.409 4.367 3.960 -0.003 0.000 0.290 47 G HA3 0.409 4.367 3.960 -0.003 0.000 0.290 47 G C -3.224 171.707 174.900 0.053 0.000 1.437 47 G CA -1.449 43.704 45.100 0.089 0.000 0.798 47 G HN -0.378 nan 8.290 nan 0.000 0.488 48 P HA 0.224 nan 4.420 nan 0.000 0.271 48 P C 0.641 177.950 177.300 0.016 0.000 1.218 48 P CA -0.108 63.002 63.100 0.016 0.000 0.780 48 P CB 1.197 32.901 31.700 0.007 0.000 0.901 49 E N 0.579 120.778 120.200 -0.002 0.000 2.219 49 E HA -0.198 4.151 4.350 -0.003 0.000 0.198 49 E C 1.390 177.993 176.600 0.006 0.000 0.998 49 E CA 1.996 58.397 56.400 0.001 0.000 0.818 49 E CB -0.459 29.206 29.700 -0.058 0.000 0.741 49 E HN 0.636 nan 8.360 nan 0.000 0.477 50 T N -1.906 112.646 114.554 -0.004 0.000 3.055 50 T HA -0.023 4.326 4.350 -0.003 0.000 0.265 50 T C 1.539 176.244 174.700 0.008 0.000 1.111 50 T CA 0.675 62.774 62.100 -0.002 0.000 1.118 50 T CB 0.088 68.951 68.868 -0.008 0.000 0.909 50 T HN 0.147 nan 8.240 nan 0.000 0.501 51 E N 0.252 120.462 120.200 0.016 0.000 2.244 51 E HA 0.155 4.504 4.350 -0.003 0.000 0.196 51 E C 0.616 177.235 176.600 0.032 0.000 0.939 51 E CA 0.392 56.806 56.400 0.022 0.000 0.884 51 E CB 0.446 30.161 29.700 0.026 0.000 0.850 51 E HN 0.500 nan 8.360 nan 0.000 0.481 52 E N -0.339 119.887 120.200 0.043 0.000 2.446 52 E HA 0.544 4.892 4.350 -0.003 0.000 0.269 52 E C -1.088 175.551 176.600 0.065 0.000 0.977 52 E CA -0.857 55.577 56.400 0.057 0.000 0.854 52 E CB 1.127 30.875 29.700 0.080 0.000 1.545 52 E HN 0.027 nan 8.360 nan 0.000 0.448 53 A N 0.766 123.630 122.820 0.074 0.000 2.331 53 A HA 0.571 4.890 4.320 -0.003 0.000 0.283 53 A C 0.272 177.915 177.584 0.099 0.000 1.142 53 A CA -0.309 51.778 52.037 0.083 0.000 0.812 53 A CB 0.259 19.301 19.000 0.070 0.000 1.074 53 A HN 0.391 nan 8.150 nan 0.000 0.497 54 V N 0.361 120.350 119.914 0.126 0.000 3.105 54 V HA 0.814 4.932 4.120 -0.003 0.000 0.311 54 V C -0.497 175.638 176.094 0.068 0.000 1.282 54 V CA -0.999 61.356 62.300 0.092 0.000 1.065 54 V CB 1.449 33.341 31.823 0.115 0.000 1.136 54 V HN 0.696 nan 8.190 nan 0.000 0.469 55 I N 0.970 121.510 120.570 -0.049 0.000 2.465 55 I HA 0.505 4.673 4.170 -0.003 0.000 0.291 55 I C -0.425 175.495 176.117 -0.328 0.000 1.014 55 I CA -0.261 60.931 61.300 -0.181 0.000 1.093 55 I CB 1.864 39.661 38.000 -0.338 0.000 1.267 55 I HN 0.871 nan 8.210 nan 0.000 0.431 56 E N 7.465 127.391 120.200 -0.456 0.000 2.081 56 E HA 0.399 4.747 4.350 -0.003 0.000 0.281 56 E C -1.375 174.869 176.600 -0.594 0.000 0.986 56 E CA -0.589 55.295 56.400 -0.858 0.000 0.796 56 E CB 0.930 29.951 29.700 -1.132 0.000 1.085 56 E HN 0.536 nan 8.360 nan 0.000 0.398 57 L N 4.548 125.457 121.223 -0.522 0.000 2.260 57 L HA 0.298 4.636 4.340 -0.003 0.000 0.289 57 L C -0.118 176.620 176.870 -0.220 0.000 1.057 57 L CA -0.418 54.232 54.840 -0.316 0.000 0.811 57 L CB 1.412 43.344 42.059 -0.211 0.000 1.184 57 L HN 0.517 nan 8.230 nan 0.000 0.429 58 T N 2.309 116.765 114.554 -0.164 0.000 2.771 58 T HA 0.290 4.639 4.350 -0.003 0.000 0.281 58 T C -0.929 173.843 174.700 0.120 0.000 0.982 58 T CA -0.272 61.785 62.100 -0.071 0.000 0.978 58 T CB 0.793 69.541 68.868 -0.201 0.000 0.930 58 T HN 0.268 nan 8.240 nan 0.000 0.447 59 Y N 4.232 124.599 120.300 0.112 0.000 2.356 59 Y HA 0.383 4.932 4.550 -0.002 0.000 0.334 59 Y C -0.310 175.759 175.900 0.281 0.000 0.958 59 Y CA -1.291 56.938 58.100 0.215 0.000 1.196 59 Y CB 0.608 39.206 38.460 0.231 0.000 1.137 59 Y HN 0.484 nan 8.280 nan 0.000 0.485 60 N N 6.700 125.274 118.700 -0.211 0.000 2.408 60 N HA 0.018 4.757 4.740 -0.003 0.000 0.257 60 N C -0.876 174.296 175.510 -0.562 0.000 1.064 60 N CA -0.239 52.658 53.050 -0.255 0.000 0.952 60 N CB 0.580 39.047 38.487 -0.034 0.000 1.093 60 N HN 0.560 nan 8.380 nan 0.000 0.490 61 W N 1.235 122.199 121.300 -0.560 0.000 2.435 61 W HA 0.057 4.713 4.660 -0.007 0.000 0.337 61 W C 1.504 177.868 176.519 -0.258 0.000 1.300 61 W CA -0.026 57.059 57.345 -0.435 0.000 1.298 61 W CB -0.984 28.410 29.460 -0.110 0.000 1.217 61 W HN 0.818 nan 8.180 nan 0.000 0.565 62 G N 0.827 109.677 108.800 0.083 0.000 2.184 62 G HA2 -0.256 3.703 3.960 -0.003 0.000 0.264 62 G HA3 -0.256 3.703 3.960 -0.003 0.000 0.264 62 G C -0.291 174.625 174.900 0.027 0.000 0.975 62 G CA 0.090 45.244 45.100 0.090 0.000 0.642 62 G HN 0.499 nan 8.290 nan 0.000 0.536 63 V N 1.718 121.601 119.914 -0.053 0.000 2.347 63 V HA 0.519 4.637 4.120 -0.003 0.000 0.280 63 V C 0.556 176.660 176.094 0.016 0.000 1.021 63 V CA 0.232 62.472 62.300 -0.099 0.000 0.847 63 V CB 1.554 33.259 31.823 -0.196 0.000 0.990 63 V HN 0.443 nan 8.190 nan 0.000 0.444 64 D N 2.125 122.513 120.400 -0.021 0.000 2.469 64 D HA 0.252 4.890 4.640 -0.003 0.000 0.213 64 D C 0.160 176.441 176.300 -0.030 0.000 1.135 64 D CA -0.264 53.777 54.000 0.069 0.000 0.834 64 D CB 0.626 41.481 40.800 0.092 0.000 1.009 64 D HN 0.396 nan 8.370 nan 0.000 0.507 65 K N -0.526 119.728 120.400 -0.243 0.000 2.542 65 K HA 0.477 4.795 4.320 -0.003 0.000 0.259 65 K C -2.150 174.186 176.600 -0.440 0.000 0.932 65 K CA -0.617 55.554 56.287 -0.192 0.000 0.820 65 K CB 1.239 33.677 32.500 -0.104 0.000 1.345 65 K HN -0.077 nan 8.250 nan 0.000 0.432 66 Y N 0.444 120.732 120.300 -0.019 0.000 2.693 66 Y HA 0.460 5.008 4.550 -0.003 0.000 0.331 66 Y C -0.275 175.598 175.900 -0.045 0.000 1.092 66 Y CA -0.775 57.309 58.100 -0.027 0.000 1.131 66 Y CB 1.875 40.321 38.460 -0.024 0.000 1.318 66 Y HN 0.431 nan 8.280 nan 0.000 0.510 67 E N 1.432 121.726 120.200 0.157 0.000 2.092 67 E HA 0.163 4.511 4.350 -0.003 0.000 0.271 67 E C 0.120 176.751 176.600 0.052 0.000 0.919 67 E CA -0.299 56.142 56.400 0.068 0.000 0.760 67 E CB 1.686 31.418 29.700 0.054 0.000 1.106 67 E HN 0.494 nan 8.360 nan 0.000 0.408 68 L N 3.803 125.028 121.223 0.005 0.000 2.079 68 L HA -0.077 4.261 4.340 -0.003 0.000 0.210 68 L C 0.933 177.838 176.870 0.058 0.000 1.081 68 L CA 2.437 57.269 54.840 -0.013 0.000 0.752 68 L CB -0.698 41.331 42.059 -0.050 0.000 0.896 68 L HN 0.831 nan 8.230 nan 0.000 0.433 69 G N -1.861 106.969 108.800 0.050 0.000 2.804 69 G HA2 -0.341 3.618 3.960 -0.003 0.000 0.230 69 G HA3 -0.341 3.618 3.960 -0.003 0.000 0.230 69 G C 0.499 175.440 174.900 0.070 0.000 1.386 69 G CA 0.409 45.544 45.100 0.059 0.000 0.875 69 G HN 0.729 nan 8.290 nan 0.000 0.557 70 T N -3.132 111.458 114.554 0.061 0.000 3.010 70 T HA 0.630 4.979 4.350 -0.003 0.000 0.257 70 T C 2.208 176.942 174.700 0.056 0.000 1.020 70 T CA 1.338 63.469 62.100 0.051 0.000 0.938 70 T CB 0.480 69.366 68.868 0.029 0.000 1.049 70 T HN 1.891 nan 8.240 nan 0.000 0.522 71 A N 1.189 124.056 122.820 0.078 0.000 1.843 71 A HA 0.222 4.540 4.320 -0.003 0.000 0.213 71 A C 0.869 178.513 177.584 0.100 0.000 1.202 71 A CA 0.244 52.327 52.037 0.076 0.000 0.607 71 A CB -1.086 17.962 19.000 0.080 0.000 0.847 71 A HN 0.608 nan 8.150 nan 0.000 0.445 72 Y N 1.471 121.793 120.300 0.037 0.000 2.721 72 Y HA 0.297 4.846 4.550 -0.002 0.000 0.329 72 Y C 1.314 177.251 175.900 0.062 0.000 1.211 72 Y CA -0.137 57.992 58.100 0.049 0.000 1.512 72 Y CB 0.412 38.930 38.460 0.096 0.000 1.249 72 Y HN 0.153 nan 8.280 nan 0.000 0.549 73 G N 4.766 113.121 108.800 -0.742 0.000 2.655 73 G HA2 0.120 4.079 3.960 -0.003 0.000 0.217 73 G HA3 0.120 4.079 3.960 -0.003 0.000 0.217 73 G C -0.125 174.399 174.900 -0.627 0.000 1.279 73 G CA 0.886 45.660 45.100 -0.543 0.000 0.870 73 G HN 0.889 nan 8.290 nan 0.000 0.560 74 H N -2.153 116.476 119.070 -0.734 0.000 2.849 74 H HA 0.401 4.956 4.556 -0.003 0.000 0.271 74 H C -1.869 173.429 175.328 -0.051 0.000 1.461 74 H CA -0.980 54.893 56.048 -0.292 0.000 1.146 74 H CB 0.484 30.288 29.762 0.070 0.000 1.834 74 H HN 0.207 nan 8.280 nan 0.000 0.555 75 I N 1.111 121.903 120.570 0.370 0.000 2.433 75 I HA 0.543 4.711 4.170 -0.003 0.000 0.292 75 I C -0.086 176.211 176.117 0.300 0.000 1.001 75 I CA -0.810 60.668 61.300 0.297 0.000 1.119 75 I CB 1.747 39.902 38.000 0.257 0.000 1.289 75 I HN 0.727 nan 8.210 nan 0.000 0.438 76 A N 7.797 130.763 122.820 0.244 0.000 2.305 76 A HA 0.854 5.173 4.320 -0.003 0.000 0.322 76 A C -0.824 176.821 177.584 0.101 0.000 1.187 76 A CA -0.427 51.681 52.037 0.118 0.000 0.825 76 A CB 0.743 19.802 19.000 0.097 0.000 1.164 76 A HN 0.672 nan 8.150 nan 0.000 0.498 77 L N 1.883 123.143 121.223 0.061 0.000 2.354 77 L HA 0.546 4.884 4.340 -0.003 0.000 0.269 77 L C 0.543 177.410 176.870 -0.005 0.000 1.005 77 L CA -0.761 54.133 54.840 0.090 0.000 0.819 77 L CB 2.354 44.515 42.059 0.171 0.000 1.311 77 L HN 0.833 nan 8.230 nan 0.000 0.423 78 S N 1.386 117.054 115.700 -0.054 0.000 2.586 78 S HA 0.736 5.205 4.470 -0.003 0.000 0.274 78 S C -0.366 174.157 174.600 -0.129 0.000 1.281 78 S CA -0.621 57.523 58.200 -0.094 0.000 1.035 78 S CB 1.743 64.881 63.200 -0.102 0.000 0.962 78 S HN 0.529 nan 8.310 nan 0.000 0.512 79 V N -0.665 119.189 119.914 -0.100 0.000 3.078 79 V HA 0.581 4.699 4.120 -0.003 0.000 0.311 79 V C -0.526 175.520 176.094 -0.079 0.000 1.138 79 V CA -0.887 61.357 62.300 -0.094 0.000 1.007 79 V CB 1.797 33.580 31.823 -0.067 0.000 1.045 79 V HN 0.722 nan 8.190 nan 0.000 0.432 80 D N 1.148 121.505 120.400 -0.072 0.000 2.183 80 D HA 0.072 4.710 4.640 -0.003 0.000 0.205 80 D C 0.693 176.967 176.300 -0.042 0.000 0.962 80 D CA 1.630 55.596 54.000 -0.056 0.000 0.849 80 D CB 0.086 40.855 40.800 -0.052 0.000 0.978 80 D HN 0.804 nan 8.370 nan 0.000 0.488 81 N N -0.259 118.417 118.700 -0.040 0.000 2.648 81 N HA 0.358 5.096 4.740 -0.003 0.000 0.261 81 N C 0.445 175.937 175.510 -0.030 0.000 1.138 81 N CA -0.222 52.810 53.050 -0.030 0.000 0.804 81 N CB 1.066 39.538 38.487 -0.024 0.000 1.237 81 N HN -0.091 nan 8.380 nan 0.000 0.532 82 A N 2.844 125.645 122.820 -0.031 0.000 1.908 82 A HA -0.133 4.185 4.320 -0.003 0.000 0.218 82 A C 2.192 179.766 177.584 -0.018 0.000 1.181 82 A CA 2.045 54.064 52.037 -0.030 0.000 0.627 82 A CB -0.666 18.314 19.000 -0.034 0.000 0.818 82 A HN 0.715 nan 8.150 nan 0.000 0.445 83 A N -0.410 122.403 122.820 -0.012 0.000 1.902 83 A HA -0.211 4.107 4.320 -0.003 0.000 0.217 83 A C 2.081 179.662 177.584 -0.005 0.000 1.181 83 A CA 1.870 53.904 52.037 -0.005 0.000 0.623 83 A CB -0.582 18.416 19.000 -0.003 0.000 0.818 83 A HN 0.697 nan 8.150 nan 0.000 0.443 84 E N -0.032 120.161 120.200 -0.010 0.000 2.077 84 E HA -0.146 4.202 4.350 -0.003 0.000 0.193 84 E C 2.149 178.741 176.600 -0.013 0.000 0.989 84 E CA 1.108 57.501 56.400 -0.011 0.000 0.800 84 E CB -0.285 29.406 29.700 -0.014 0.000 0.746 84 E HN 0.509 nan 8.360 nan 0.000 0.452 85 A N 0.730 123.538 122.820 -0.020 0.000 1.908 85 A HA -0.213 4.105 4.320 -0.003 0.000 0.218 85 A C 2.525 180.104 177.584 -0.010 0.000 1.181 85 A CA 1.501 53.523 52.037 -0.026 0.000 0.627 85 A CB -1.046 17.934 19.000 -0.033 0.000 0.818 85 A HN 0.538 nan 8.150 nan 0.000 0.445 86 C N -0.601 118.700 119.300 0.002 0.000 2.413 86 C HA -0.094 4.364 4.460 -0.003 0.000 0.276 86 C C 2.768 177.775 174.990 0.027 0.000 1.236 86 C CA 1.225 60.256 59.018 0.021 0.000 1.735 86 C CB -1.051 26.701 27.740 0.020 0.000 2.031 86 C HN 0.613 nan 8.230 nan 0.000 0.474 87 E N 0.854 121.063 120.200 0.016 0.000 2.051 87 E HA -0.198 4.151 4.350 -0.003 0.000 0.192 87 E C 2.066 178.678 176.600 0.019 0.000 0.991 87 E CA 1.029 57.439 56.400 0.017 0.000 0.799 87 E CB -0.540 29.166 29.700 0.010 0.000 0.748 87 E HN 0.636 nan 8.360 nan 0.000 0.449 88 K N 0.618 121.023 120.400 0.007 0.000 2.009 88 K HA -0.146 4.173 4.320 -0.003 0.000 0.210 88 K C 2.340 178.953 176.600 0.022 0.000 1.049 88 K CA 1.297 57.584 56.287 -0.000 0.000 0.929 88 K CB -0.229 32.254 32.500 -0.029 0.000 0.714 88 K HN 0.008 nan 8.250 nan 0.000 0.440 89 I N 1.378 121.969 120.570 0.035 0.000 2.127 89 I HA -0.345 3.824 4.170 -0.003 0.000 0.241 89 I C 2.468 178.680 176.117 0.159 0.000 1.075 89 I CA 1.700 63.082 61.300 0.137 0.000 1.334 89 I CB -0.408 37.688 38.000 0.161 0.000 1.040 89 I HN 0.261 nan 8.210 nan 0.000 0.405 90 R N 1.056 121.613 120.500 0.095 0.000 2.159 90 R HA -0.193 4.145 4.340 -0.003 0.000 0.237 90 R C 1.669 178.004 176.300 0.059 0.000 1.131 90 R CA 1.389 57.531 56.100 0.071 0.000 0.982 90 R CB -0.563 29.767 30.300 0.050 0.000 0.868 90 R HN 0.489 nan 8.270 nan 0.000 0.453 91 Q N 0.230 120.064 119.800 0.057 0.000 2.319 91 Q HA 0.116 4.454 4.340 -0.003 0.000 0.202 91 Q C -0.360 175.675 176.000 0.058 0.000 0.896 91 Q CA 0.206 56.036 55.803 0.045 0.000 0.942 91 Q CB 0.611 29.368 28.738 0.031 0.000 1.083 91 Q HN 0.466 nan 8.270 nan 0.000 0.510 92 N N -0.769 117.988 118.700 0.095 0.000 2.672 92 N HA 0.226 4.965 4.740 -0.003 0.000 0.295 92 N C -0.104 175.521 175.510 0.191 0.000 1.924 92 N CA 0.166 53.288 53.050 0.120 0.000 0.851 92 N CB 1.590 40.136 38.487 0.098 0.000 1.281 92 N HN 0.174 nan 8.380 nan 0.000 0.494 93 G N -0.842 108.019 108.800 0.103 0.000 2.199 93 G HA2 -0.226 3.732 3.960 -0.003 0.000 0.254 93 G HA3 -0.226 3.732 3.960 -0.003 0.000 0.254 93 G C 0.496 175.343 174.900 -0.088 0.000 0.982 93 G CA -0.028 45.089 45.100 0.028 0.000 0.632 93 G HN 0.656 nan 8.290 nan 0.000 0.529 94 G N -0.594 108.212 108.800 0.010 0.000 2.753 94 G HA2 0.631 4.589 3.960 -0.003 0.000 0.285 94 G HA3 0.631 4.589 3.960 -0.003 0.000 0.285 94 G C -0.697 174.209 174.900 0.009 0.000 1.344 94 G CA 0.014 45.079 45.100 -0.059 0.000 1.050 94 G HN 0.956 nan 8.290 nan 0.000 0.532 95 N N -1.604 117.110 118.700 0.024 0.000 2.406 95 N HA 0.361 5.099 4.740 -0.003 0.000 0.283 95 N C -1.326 174.221 175.510 0.062 0.000 1.074 95 N CA -0.502 52.569 53.050 0.035 0.000 0.916 95 N CB 2.217 40.711 38.487 0.013 0.000 1.639 95 N HN 0.295 nan 8.380 nan 0.000 0.485 96 V N 2.813 122.763 119.914 0.060 0.000 2.406 96 V HA 0.284 4.402 4.120 -0.003 0.000 0.272 96 V C 1.371 177.505 176.094 0.067 0.000 1.043 96 V CA 0.056 62.398 62.300 0.070 0.000 0.915 96 V CB 0.713 32.571 31.823 0.058 0.000 0.988 96 V HN 0.957 nan 8.190 nan 0.000 0.466 97 T N 1.337 115.947 114.554 0.093 0.000 3.023 97 T HA 0.171 4.519 4.350 -0.003 0.000 0.249 97 T C 0.870 175.614 174.700 0.073 0.000 1.050 97 T CA 0.021 62.165 62.100 0.074 0.000 1.088 97 T CB 0.369 69.280 68.868 0.071 0.000 0.946 97 T HN 0.375 nan 8.240 nan 0.000 0.480 98 R N 1.971 122.545 120.500 0.123 0.000 2.521 98 R HA 0.235 4.573 4.340 -0.003 0.000 0.295 98 R C -1.000 175.363 176.300 0.104 0.000 1.183 98 R CA -0.287 55.884 56.100 0.119 0.000 0.957 98 R CB 1.093 31.503 30.300 0.183 0.000 1.171 98 R HN 0.286 nan 8.270 nan 0.000 0.494 99 E N 1.667 121.906 120.200 0.065 0.000 2.508 99 E HA -0.043 4.305 4.350 -0.003 0.000 0.266 99 E C -0.046 176.582 176.600 0.046 0.000 1.010 99 E CA 0.305 56.734 56.400 0.048 0.000 0.955 99 E CB 0.455 30.175 29.700 0.033 0.000 0.946 99 E HN 0.574 nan 8.360 nan 0.000 0.454 100 A N 1.547 124.386 122.820 0.030 0.000 2.511 100 A HA 0.484 4.802 4.320 -0.003 0.000 0.242 100 A C 0.664 178.259 177.584 0.019 0.000 1.069 100 A CA 0.808 52.856 52.037 0.019 0.000 0.763 100 A CB 0.234 19.237 19.000 0.005 0.000 1.001 100 A HN 0.623 nan 8.150 nan 0.000 0.498 101 G N 1.804 110.615 108.800 0.018 0.000 2.340 101 G HA2 0.498 4.457 3.960 -0.003 0.000 0.298 101 G HA3 0.498 4.457 3.960 -0.003 0.000 0.298 101 G C -3.539 171.372 174.900 0.019 0.000 1.498 101 G CA -0.662 44.448 45.100 0.017 0.000 0.847 101 G HN 0.564 nan 8.290 nan 0.000 0.594 102 P HA 0.363 nan 4.420 nan 0.000 0.269 102 P C 0.640 177.955 177.300 0.024 0.000 1.215 102 P CA -0.175 62.934 63.100 0.015 0.000 0.780 102 P CB 0.911 32.618 31.700 0.011 0.000 0.898 103 V N -0.614 119.316 119.914 0.026 0.000 2.732 103 V HA 0.267 4.385 4.120 -0.003 0.000 0.297 103 V C 0.654 176.763 176.094 0.024 0.000 1.060 103 V CA -1.102 61.219 62.300 0.034 0.000 1.038 103 V CB -0.003 31.844 31.823 0.040 0.000 1.003 103 V HN 0.523 nan 8.190 nan 0.000 0.481 104 K N 3.219 123.633 120.400 0.023 0.000 2.504 104 K HA 0.221 4.539 4.320 -0.003 0.000 0.278 104 K C 1.090 177.698 176.600 0.015 0.000 1.025 104 K CA 1.064 57.361 56.287 0.016 0.000 1.093 104 K CB -0.441 32.067 32.500 0.013 0.000 0.873 104 K HN 1.954 nan 8.250 nan 0.000 0.483 105 G N 2.320 111.127 108.800 0.012 0.000 2.198 105 G HA2 -0.201 3.758 3.960 -0.003 0.000 0.260 105 G HA3 -0.201 3.758 3.960 -0.003 0.000 0.260 105 G C 0.166 175.073 174.900 0.011 0.000 1.025 105 G CA 0.071 45.177 45.100 0.010 0.000 0.769 105 G HN 1.080 nan 8.290 nan 0.000 0.507 106 G N -2.630 106.177 108.800 0.011 0.000 2.682 106 G HA2 0.784 4.742 3.960 -0.003 0.000 0.290 106 G HA3 0.784 4.742 3.960 -0.003 0.000 0.290 106 G C 0.452 175.357 174.900 0.009 0.000 1.425 106 G CA 0.743 45.849 45.100 0.011 0.000 0.807 106 G HN 1.067 nan 8.290 nan 0.000 0.482 107 T N -3.068 111.490 114.554 0.007 0.000 2.985 107 T HA 0.192 4.540 4.350 -0.003 0.000 0.254 107 T C 0.875 175.576 174.700 0.002 0.000 1.021 107 T CA 0.444 62.547 62.100 0.004 0.000 0.957 107 T CB 0.101 68.970 68.868 0.002 0.000 1.047 107 T HN 0.463 nan 8.240 nan 0.000 0.511 108 T N 3.539 118.095 114.554 0.003 0.000 2.829 108 T HA 0.347 4.696 4.350 -0.003 0.000 0.293 108 T C 0.153 174.853 174.700 -0.001 0.000 0.970 108 T CA -0.253 61.847 62.100 -0.001 0.000 1.168 108 T CB 0.703 69.571 68.868 0.001 0.000 0.911 108 T HN 0.122 nan 8.240 nan 0.000 0.535 109 V N 6.182 126.091 119.914 -0.008 0.000 2.530 109 V HA 0.515 4.634 4.120 -0.003 0.000 0.282 109 V C 0.417 176.497 176.094 -0.022 0.000 1.048 109 V CA -0.334 61.960 62.300 -0.009 0.000 0.997 109 V CB 0.113 31.929 31.823 -0.012 0.000 0.987 109 V HN 0.827 nan 8.190 nan 0.000 0.477 110 I N 2.189 122.749 120.570 -0.017 0.000 3.006 110 I HA 1.033 5.201 4.170 -0.003 0.000 0.306 110 I C -0.591 175.510 176.117 -0.028 0.000 1.250 110 I CA -0.836 60.434 61.300 -0.050 0.000 0.996 110 I CB 2.351 40.319 38.000 -0.054 0.000 1.261 110 I HN 0.640 nan 8.210 nan 0.000 0.442 111 A N 2.724 125.483 122.820 -0.101 0.000 2.594 111 A HA 0.890 5.209 4.320 -0.003 0.000 0.291 111 A C -1.982 175.481 177.584 -0.202 0.000 1.105 111 A CA -0.498 51.518 52.037 -0.035 0.000 0.694 111 A CB 1.518 20.509 19.000 -0.015 0.000 1.291 111 A HN 0.632 nan 8.150 nan 0.000 0.410 112 F N 0.197 120.132 119.950 -0.026 0.000 2.529 112 F HA 0.591 5.116 4.527 -0.003 0.000 0.320 112 F C 0.321 176.126 175.800 0.008 0.000 1.118 112 F CA -0.277 57.705 58.000 -0.030 0.000 0.915 112 F CB 2.499 41.470 39.000 -0.048 0.000 1.161 112 F HN 0.667 nan 8.300 nan 0.000 0.445 113 V N -0.209 119.804 119.914 0.165 0.000 3.158 113 V HA 0.744 4.862 4.120 -0.003 0.000 0.311 113 V C -1.146 175.046 176.094 0.163 0.000 1.181 113 V CA -0.832 61.557 62.300 0.148 0.000 1.054 113 V CB 2.252 34.154 31.823 0.132 0.000 1.085 113 V HN 0.715 nan 8.190 nan 0.000 0.446 114 E N 1.417 121.685 120.200 0.113 0.000 2.248 114 E HA 0.417 4.765 4.350 -0.003 0.000 0.267 114 E C -1.380 175.182 176.600 -0.064 0.000 0.877 114 E CA -0.714 55.732 56.400 0.077 0.000 0.759 114 E CB 1.980 31.709 29.700 0.049 0.000 1.182 114 E HN 0.982 nan 8.360 nan 0.000 0.418 115 D N 2.487 122.825 120.400 -0.103 0.000 2.398 115 D HA 0.069 4.707 4.640 -0.003 0.000 0.264 115 D C -1.693 174.316 176.300 -0.484 0.000 1.263 115 D CA -1.561 52.088 54.000 -0.585 0.000 1.037 115 D CB -0.017 40.582 40.800 -0.334 0.000 1.101 115 D HN 0.060 nan 8.370 nan 0.000 0.551 116 P HA -0.045 nan 4.420 nan 0.000 0.221 116 P C -0.066 177.168 177.300 -0.109 0.000 1.145 116 P CA 1.311 64.239 63.100 -0.287 0.000 0.795 116 P CB 0.046 31.615 31.700 -0.217 0.000 0.775 117 D N -2.339 118.041 120.400 -0.033 0.000 2.340 117 D HA 0.271 4.910 4.640 -0.003 0.000 0.217 117 D C 1.343 177.556 176.300 -0.146 0.000 1.081 117 D CA 0.597 54.578 54.000 -0.032 0.000 0.842 117 D CB -0.234 40.596 40.800 0.050 0.000 0.934 117 D HN 0.067 nan 8.370 nan 0.000 0.511 118 G N 0.130 108.877 108.800 -0.088 0.000 2.175 118 G HA2 -0.312 3.647 3.960 -0.003 0.000 0.244 118 G HA3 -0.312 3.647 3.960 -0.003 0.000 0.244 118 G C -0.093 174.809 174.900 0.003 0.000 0.982 118 G CA -0.557 44.501 45.100 -0.070 0.000 0.641 118 G HN 0.369 nan 8.290 nan 0.000 0.527 119 Y N 1.786 122.149 120.300 0.105 0.000 2.544 119 Y HA 0.341 4.889 4.550 -0.003 0.000 0.330 119 Y C 1.370 177.405 175.900 0.226 0.000 1.136 119 Y CA 0.130 58.356 58.100 0.211 0.000 1.417 119 Y CB 0.572 39.181 38.460 0.249 0.000 1.229 119 Y HN 0.021 nan 8.280 nan 0.000 0.532 120 K N 4.638 125.297 120.400 0.432 0.000 2.412 120 K HA 0.316 4.634 4.320 -0.003 0.000 0.281 120 K C -0.801 176.025 176.600 0.376 0.000 1.027 120 K CA 0.156 56.659 56.287 0.359 0.000 0.989 120 K CB 0.481 33.187 32.500 0.343 0.000 0.935 120 K HN 0.558 nan 8.250 nan 0.000 0.475 121 I N 2.308 123.037 120.570 0.266 0.000 2.466 121 I HA 0.133 4.301 4.170 -0.003 0.000 0.289 121 I C -0.199 175.833 176.117 -0.142 0.000 1.026 121 I CA -0.580 60.814 61.300 0.156 0.000 1.078 121 I CB 1.941 40.060 38.000 0.200 0.000 1.249 121 I HN 0.580 nan 8.210 nan 0.000 0.429 122 E N 7.214 127.189 120.200 -0.375 0.000 2.227 122 E HA 0.478 4.827 4.350 -0.003 0.000 0.282 122 E C -1.436 174.910 176.600 -0.423 0.000 1.015 122 E CA -0.613 55.258 56.400 -0.881 0.000 0.823 122 E CB 1.141 30.108 29.700 -1.222 0.000 1.081 122 E HN 0.508 nan 8.360 nan 0.000 0.396 123 L N 6.390 127.369 121.223 -0.406 0.000 2.280 123 L HA 0.467 4.805 4.340 -0.003 0.000 0.287 123 L C -0.246 176.513 176.870 -0.184 0.000 1.023 123 L CA -0.626 54.094 54.840 -0.201 0.000 0.819 123 L CB 0.997 42.981 42.059 -0.124 0.000 1.212 123 L HN 0.479 nan 8.230 nan 0.000 0.420 124 I N 2.717 123.212 120.570 -0.126 0.000 2.362 124 I HA 0.268 4.436 4.170 -0.003 0.000 0.289 124 I C 0.188 176.265 176.117 -0.067 0.000 0.994 124 I CA -0.498 60.747 61.300 -0.092 0.000 1.158 124 I CB 2.007 39.963 38.000 -0.073 0.000 1.315 124 I HN 0.663 nan 8.210 nan 0.000 0.451 125 E N 6.489 126.656 120.200 -0.055 0.000 2.344 125 E HA 0.098 4.446 4.350 -0.003 0.000 0.270 125 E C -0.210 176.366 176.600 -0.040 0.000 1.021 125 E CA -0.278 56.095 56.400 -0.046 0.000 0.887 125 E CB 0.945 30.624 29.700 -0.035 0.000 0.997 125 E HN 0.629 nan 8.360 nan 0.000 0.429 135 N N 0.000 118.698 118.700 -0.004 0.000 1.763 135 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 135 N CA 0.000 53.048 53.050 -0.004 0.000 0.885 135 N CB 0.000 38.484 38.487 -0.004 0.000 1.341 135 N HN 0.000 nan 8.380 nan 0.000 0.667