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 2i8t_1_A DATA FIRST_RESID 1 DATA SEQUENCE MMFLRQEDFA TVVRSTPLVS LDFIVENSRG EFLLGKRTNR PAQGYWFVPG DATA SEQUENCE GRVQKDETLE AAFERLTMAE LGLRLPITAG QFYGVWQHFY DDNFSGTDFT DATA SEQUENCE THYVVLGFRF RVAEEELLLP DEQHDDYRWL TPDALLASEN VHANSRVYF 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 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.609 32.600 0.014 0.000 1.302 2 M N -0.866 118.751 119.600 0.028 0.000 2.749 2 M HA 0.479 4.959 4.480 0.000 0.000 0.240 2 M C 0.680 176.998 176.300 0.029 0.000 1.285 2 M CA 0.832 56.152 55.300 0.032 0.000 1.267 2 M CB 0.328 32.959 32.600 0.051 0.000 1.184 2 M HN 0.520 nan 8.290 nan 0.000 0.526 3 F N 2.849 122.754 119.950 -0.075 0.000 2.438 3 F HA 0.395 4.922 4.527 0.000 0.000 0.360 3 F C -0.475 175.259 175.800 -0.110 0.000 1.118 3 F CA -0.651 57.275 58.000 -0.125 0.000 1.164 3 F CB 0.272 39.202 39.000 -0.117 0.000 1.131 3 F HN -0.028 nan 8.300 nan 0.000 0.527 4 L N 6.279 127.156 121.223 -0.577 0.000 2.436 4 L HA 0.370 4.711 4.340 0.000 0.000 0.265 4 L C 0.712 177.364 176.870 -0.364 0.000 1.168 4 L CA -0.820 53.808 54.840 -0.352 0.000 0.815 4 L CB 0.555 42.461 42.059 -0.255 0.000 1.109 4 L HN 0.538 nan 8.230 nan 0.000 0.462 5 R N 0.887 121.312 120.500 -0.125 0.000 2.698 5 R HA -0.073 4.267 4.340 0.000 0.000 0.266 5 R C 1.004 177.286 176.300 -0.030 0.000 1.026 5 R CA 0.041 56.114 56.100 -0.044 0.000 1.102 5 R CB 0.291 30.596 30.300 0.008 0.000 0.978 5 R HN 0.590 nan 8.270 nan 0.000 0.436 6 Q N 1.889 121.712 119.800 0.037 0.000 2.112 6 Q HA -0.295 4.045 4.340 0.000 0.000 0.206 6 Q C 1.694 177.814 176.000 0.201 0.000 0.987 6 Q CA 1.959 57.855 55.803 0.154 0.000 0.858 6 Q CB 0.076 28.948 28.738 0.223 0.000 0.905 6 Q HN 0.669 nan 8.270 nan 0.000 0.420 7 E N -0.283 119.991 120.200 0.123 0.000 2.085 7 E HA -0.231 4.119 4.350 0.000 0.000 0.194 7 E C 1.220 177.865 176.600 0.075 0.000 0.994 7 E CA 1.551 58.009 56.400 0.097 0.000 0.801 7 E CB 0.061 29.795 29.700 0.057 0.000 0.743 7 E HN 0.457 nan 8.360 nan 0.000 0.453 8 D N -0.199 120.235 120.400 0.057 0.000 2.149 8 D HA -0.122 4.519 4.640 0.000 0.000 0.201 8 D C 1.636 177.978 176.300 0.070 0.000 0.972 8 D CA 0.508 54.530 54.000 0.036 0.000 0.835 8 D CB -0.379 40.427 40.800 0.011 0.000 0.966 8 D HN 0.193 nan 8.370 nan 0.000 0.476 9 F N 2.091 121.974 119.950 -0.111 0.000 2.171 9 F HA -0.085 4.442 4.527 0.000 0.000 0.300 9 F C 2.192 178.003 175.800 0.019 0.000 1.090 9 F CA 1.010 58.906 58.000 -0.173 0.000 1.293 9 F CB -0.467 38.273 39.000 -0.434 0.000 1.013 9 F HN -0.081 nan 8.300 nan 0.000 0.486 10 A N -0.584 122.333 122.820 0.162 0.000 1.877 10 A HA -0.194 4.127 4.320 0.000 0.000 0.216 10 A C 2.239 179.729 177.584 -0.157 0.000 1.186 10 A CA 2.373 54.516 52.037 0.176 0.000 0.620 10 A CB -1.437 17.706 19.000 0.238 0.000 0.822 10 A HN 0.411 nan 8.150 nan 0.000 0.443 11 T N -0.334 114.150 114.554 -0.117 0.000 2.746 11 T HA -0.124 4.226 4.350 0.000 0.000 0.267 11 T C 1.881 176.481 174.700 -0.167 0.000 1.039 11 T CA 1.543 63.546 62.100 -0.162 0.000 1.142 11 T CB -0.472 68.344 68.868 -0.088 0.000 0.866 11 T HN 0.151 nan 8.240 nan 0.000 0.444 12 V N 1.236 121.074 119.914 -0.126 0.000 2.255 12 V HA -0.167 3.953 4.120 0.000 0.000 0.247 12 V C 2.680 178.671 176.094 -0.171 0.000 1.051 12 V CA 1.499 63.730 62.300 -0.116 0.000 1.018 12 V CB -0.701 31.096 31.823 -0.043 0.000 0.641 12 V HN 0.320 nan 8.190 nan 0.000 0.445 13 V N -0.278 119.476 119.914 -0.266 0.000 2.343 13 V HA -0.259 3.861 4.120 0.000 0.000 0.247 13 V C 2.540 178.583 176.094 -0.084 0.000 1.051 13 V CA 2.051 64.245 62.300 -0.177 0.000 1.036 13 V CB -0.834 30.924 31.823 -0.108 0.000 0.654 13 V HN 0.465 nan 8.190 nan 0.000 0.451 14 R N -0.052 120.253 120.500 -0.324 0.000 2.120 14 R HA -0.099 4.241 4.340 0.000 0.000 0.234 14 R C 2.239 178.444 176.300 -0.159 0.000 1.123 14 R CA 1.724 57.582 56.100 -0.405 0.000 0.975 14 R CB -0.251 29.634 30.300 -0.691 0.000 0.866 14 R HN 0.468 nan 8.270 nan 0.000 0.446 15 S N -1.365 114.255 115.700 -0.134 0.000 2.511 15 S HA 0.084 4.554 4.470 0.000 0.000 0.214 15 S C 0.382 174.965 174.600 -0.028 0.000 0.997 15 S CA -0.027 58.129 58.200 -0.074 0.000 0.908 15 S CB 1.172 64.322 63.200 -0.084 0.000 0.803 15 S HN 0.189 nan 8.310 nan 0.000 0.504 16 T N 2.286 116.822 114.554 -0.030 0.000 2.830 16 T HA 0.374 4.724 4.350 0.000 0.000 0.322 16 T C -3.178 171.475 174.700 -0.079 0.000 1.501 16 T CA -1.530 60.554 62.100 -0.028 0.000 1.036 16 T CB 1.501 70.345 68.868 -0.040 0.000 1.379 16 T HN -0.225 nan 8.240 nan 0.000 0.493 17 P HA 0.322 nan 4.420 nan 0.000 0.271 17 P C -0.465 176.682 177.300 -0.254 0.000 1.216 17 P CA -0.300 62.543 63.100 -0.430 0.000 0.776 17 P CB 0.447 31.700 31.700 -0.745 0.000 0.881 18 L N 1.965 123.026 121.223 -0.271 0.000 2.439 18 L HA 0.370 4.710 4.340 0.000 0.000 0.261 18 L C 0.352 177.188 176.870 -0.057 0.000 1.153 18 L CA -0.950 53.798 54.840 -0.153 0.000 0.808 18 L CB 0.746 42.639 42.059 -0.277 0.000 1.126 18 L HN 0.108 nan 8.230 nan 0.000 0.460 19 V N 0.998 120.935 119.914 0.039 0.000 2.448 19 V HA 0.475 4.595 4.120 0.000 0.000 0.295 19 V C -0.057 176.131 176.094 0.156 0.000 1.025 19 V CA -0.345 62.009 62.300 0.089 0.000 0.859 19 V CB 1.603 33.472 31.823 0.077 0.000 0.988 19 V HN 0.944 nan 8.190 nan 0.000 0.431 20 S N 5.332 121.140 115.700 0.180 0.000 2.632 20 S HA 0.844 5.314 4.470 0.000 0.000 0.289 20 S C -1.108 173.563 174.600 0.118 0.000 1.115 20 S CA -0.954 57.337 58.200 0.152 0.000 0.889 20 S CB 1.926 65.224 63.200 0.164 0.000 1.116 20 S HN 0.444 nan 8.310 nan 0.000 0.486 21 L N 1.533 122.779 121.223 0.039 0.000 2.313 21 L HA 0.599 4.939 4.340 0.000 0.000 0.283 21 L C -1.089 175.587 176.870 -0.323 0.000 1.013 21 L CA -0.750 54.101 54.840 0.019 0.000 0.816 21 L CB 1.465 43.561 42.059 0.063 0.000 1.236 21 L HN 0.604 nan 8.230 nan 0.000 0.419 22 D N 2.278 122.560 120.400 -0.195 0.000 2.192 22 D HA 0.509 5.149 4.640 0.000 0.000 0.246 22 D C -0.952 175.203 176.300 -0.241 0.000 1.042 22 D CA 0.009 53.840 54.000 -0.283 0.000 0.847 22 D CB 1.750 42.499 40.800 -0.086 0.000 1.186 22 D HN 0.029 nan 8.370 nan 0.000 0.461 23 F N 1.803 121.745 119.950 -0.013 0.000 2.402 23 F HA 0.404 4.931 4.527 0.000 0.000 0.355 23 F C 0.204 175.841 175.800 -0.272 0.000 1.123 23 F CA -1.052 56.893 58.000 -0.093 0.000 1.021 23 F CB 0.643 39.639 39.000 -0.006 0.000 1.160 23 F HN 0.087 nan 8.300 nan 0.000 0.451 24 I N 4.579 125.002 120.570 -0.245 0.000 2.282 24 I HA 0.241 4.411 4.170 0.000 0.000 0.290 24 I C -0.411 175.561 176.117 -0.242 0.000 1.090 24 I CA -0.217 60.912 61.300 -0.285 0.000 1.231 24 I CB 0.597 38.206 38.000 -0.651 0.000 1.434 24 I HN 0.193 nan 8.210 nan 0.000 0.487 25 V N 6.205 126.080 119.914 -0.065 0.000 2.328 25 V HA 0.358 4.478 4.120 0.000 0.000 0.278 25 V C 0.247 176.437 176.094 0.160 0.000 1.021 25 V CA -0.736 61.465 62.300 -0.166 0.000 0.838 25 V CB 1.214 32.947 31.823 -0.151 0.000 0.999 25 V HN 0.638 nan 8.190 nan 0.000 0.447 26 E N 4.022 124.238 120.200 0.028 0.000 2.214 26 E HA 0.412 4.762 4.350 0.000 0.000 0.274 26 E C -0.393 176.180 176.600 -0.046 0.000 0.977 26 E CA -0.663 55.594 56.400 -0.240 0.000 0.827 26 E CB 1.360 30.822 29.700 -0.397 0.000 1.130 26 E HN 0.869 nan 8.360 nan 0.000 0.394 27 N N 0.170 118.754 118.700 -0.193 0.000 2.604 27 N HA 0.035 4.775 4.740 0.000 0.000 0.297 27 N C 0.472 175.822 175.510 -0.266 0.000 1.266 27 N CA -0.131 52.698 53.050 -0.368 0.000 0.961 27 N CB 0.665 38.634 38.487 -0.862 0.000 1.166 27 N HN 0.348 nan 8.380 nan 0.000 0.601 28 S N -1.438 114.111 115.700 -0.251 0.000 2.515 28 S HA -0.007 4.463 4.470 0.000 0.000 0.231 28 S C 0.906 175.417 174.600 -0.148 0.000 0.987 28 S CA 0.151 58.252 58.200 -0.164 0.000 0.936 28 S CB -0.297 62.819 63.200 -0.140 0.000 0.766 28 S HN 0.517 nan 8.310 nan 0.000 0.528 29 R N 0.721 121.111 120.500 -0.182 0.000 2.334 29 R HA 0.316 4.656 4.340 0.000 0.000 0.216 29 R C 1.524 177.751 176.300 -0.121 0.000 0.905 29 R CA 0.539 56.558 56.100 -0.134 0.000 1.064 29 R CB -0.716 29.504 30.300 -0.132 0.000 1.046 29 R HN 0.601 nan 8.270 nan 0.000 0.508 30 G N 1.561 110.255 108.800 -0.177 0.000 2.141 30 G HA2 -0.275 3.685 3.960 0.000 0.000 0.242 30 G HA3 -0.275 3.685 3.960 0.000 0.000 0.242 30 G C -0.188 174.544 174.900 -0.280 0.000 0.982 30 G CA 0.050 45.030 45.100 -0.200 0.000 0.662 30 G HN 0.395 nan 8.290 nan 0.000 0.527 31 E N -1.067 118.981 120.200 -0.254 0.000 2.280 31 E HA 0.725 5.076 4.350 0.000 0.000 0.264 31 E C -0.519 175.963 176.600 -0.196 0.000 1.064 31 E CA -0.671 55.672 56.400 -0.094 0.000 0.900 31 E CB 0.871 30.622 29.700 0.085 0.000 1.123 31 E HN 0.174 nan 8.360 nan 0.000 0.418 32 F N 0.778 120.848 119.950 0.200 0.000 2.546 32 F HA 0.307 4.834 4.527 0.000 0.000 0.320 32 F C -0.453 175.293 175.800 -0.089 0.000 1.076 32 F CA -1.148 56.935 58.000 0.139 0.000 0.928 32 F CB 1.077 40.105 39.000 0.046 0.000 1.189 32 F HN 0.220 nan 8.300 nan 0.000 0.465 33 L N 4.219 125.324 121.223 -0.198 0.000 2.290 33 L HA 0.545 4.885 4.340 0.000 0.000 0.284 33 L C -1.178 175.553 176.870 -0.232 0.000 1.078 33 L CA 0.027 54.450 54.840 -0.695 0.000 0.815 33 L CB 0.151 41.584 42.059 -1.043 0.000 1.162 33 L HN 0.475 nan 8.230 nan 0.000 0.435 34 L N 4.755 125.884 121.223 -0.156 0.000 2.381 34 L HA 0.772 5.112 4.340 0.000 0.000 0.268 34 L C 0.262 177.222 176.870 0.149 0.000 0.997 34 L CA -0.697 54.180 54.840 0.062 0.000 0.818 34 L CB 2.029 44.175 42.059 0.145 0.000 1.310 34 L HN 0.728 nan 8.230 nan 0.000 0.416 35 G N 0.767 109.523 108.800 -0.074 0.000 2.448 35 G HA2 0.435 4.395 3.960 0.000 0.000 0.324 35 G HA3 0.435 4.395 3.960 0.000 0.000 0.324 35 G C -1.320 173.311 174.900 -0.449 0.000 1.203 35 G CA -0.528 44.187 45.100 -0.642 0.000 0.954 35 G HN 0.497 nan 8.290 nan 0.000 0.480 36 K N 1.823 121.712 120.400 -0.851 0.000 2.284 36 K HA 0.217 4.537 4.320 0.000 0.000 0.287 36 K C 0.359 176.748 176.600 -0.352 0.000 1.081 36 K CA -0.437 55.253 56.287 -0.995 0.000 0.910 36 K CB 0.346 31.900 32.500 -1.577 0.000 1.088 36 K HN 0.427 nan 8.250 nan 0.000 0.478 37 R N 1.910 122.326 120.500 -0.140 0.000 2.489 37 R HA -0.014 4.326 4.340 0.000 0.000 0.287 37 R C 1.165 177.361 176.300 -0.173 0.000 1.053 37 R CA 0.333 56.370 56.100 -0.105 0.000 1.036 37 R CB 0.509 30.755 30.300 -0.090 0.000 0.966 37 R HN 0.727 nan 8.270 nan 0.000 0.432 38 T N -1.667 112.770 114.554 -0.195 0.000 3.044 38 T HA 0.097 4.448 4.350 0.000 0.000 0.250 38 T C 0.568 175.199 174.700 -0.115 0.000 1.081 38 T CA -0.087 61.925 62.100 -0.148 0.000 1.040 38 T CB 0.200 68.987 68.868 -0.135 0.000 0.962 38 T HN 0.324 nan 8.240 nan 0.000 0.506 39 N N 1.388 120.010 118.700 -0.129 0.000 2.404 39 N HA 0.474 5.214 4.740 0.000 0.000 0.297 39 N C -0.489 174.965 175.510 -0.093 0.000 1.163 39 N CA -0.707 52.293 53.050 -0.083 0.000 0.864 39 N CB 1.570 40.020 38.487 -0.063 0.000 1.247 39 N HN 0.250 nan 8.380 nan 0.000 0.510 40 R N 0.805 121.270 120.500 -0.059 0.000 2.531 40 R HA 0.363 4.703 4.340 0.000 0.000 0.273 40 R C -1.846 174.405 176.300 -0.082 0.000 1.070 40 R CA -1.089 54.958 56.100 -0.089 0.000 1.112 40 R CB 0.260 30.515 30.300 -0.076 0.000 1.049 40 R HN 0.431 nan 8.270 nan 0.000 0.508 41 P HA 0.078 nan 4.420 nan 0.000 0.282 41 P C -0.595 176.380 177.300 -0.541 0.000 1.287 41 P CA -0.163 62.710 63.100 -0.379 0.000 0.792 41 P CB 0.608 31.959 31.700 -0.581 0.000 1.163 42 A N -1.670 120.854 122.820 -0.492 0.000 2.832 42 A HA -0.243 4.077 4.320 0.000 0.000 0.280 42 A C 0.622 178.237 177.584 0.052 0.000 1.464 42 A CA 0.999 52.877 52.037 -0.265 0.000 0.804 42 A CB -2.741 15.842 19.000 -0.696 0.000 1.020 42 A HN 0.685 nan 8.150 nan 0.000 0.563 43 Q N -0.846 118.973 119.800 0.031 0.000 2.300 43 Q HA 0.383 4.723 4.340 0.000 0.000 0.280 43 Q C 1.491 177.514 176.000 0.039 0.000 1.033 43 Q CA 1.379 57.183 55.803 0.001 0.000 0.903 43 Q CB 0.115 28.833 28.738 -0.033 0.000 1.195 43 Q HN 1.936 nan 8.270 nan 0.000 0.386 44 G N 2.610 111.374 108.800 -0.060 0.000 2.205 44 G HA2 -0.308 3.652 3.960 0.000 0.000 0.261 44 G HA3 -0.308 3.652 3.960 0.000 0.000 0.261 44 G C -0.575 174.197 174.900 -0.213 0.000 0.980 44 G CA 0.216 45.218 45.100 -0.163 0.000 0.632 44 G HN 0.628 nan 8.290 nan 0.000 0.533 45 Y N -0.759 119.516 120.300 -0.041 0.000 2.335 45 Y HA 0.589 5.139 4.550 0.000 0.000 0.323 45 Y C 0.621 176.527 175.900 0.009 0.000 1.224 45 Y CA -0.993 57.156 58.100 0.081 0.000 1.241 45 Y CB 0.662 39.295 38.460 0.288 0.000 1.235 45 Y HN 0.170 nan 8.280 nan 0.000 0.492 46 W N 3.299 124.763 121.300 0.274 0.000 2.238 46 W HA 0.414 5.074 4.660 0.000 0.000 0.321 46 W C -0.742 175.928 176.519 0.252 0.000 1.293 46 W CA -0.086 57.359 57.345 0.167 0.000 1.204 46 W CB 0.320 29.813 29.460 0.055 0.000 1.167 46 W HN 0.253 nan 8.180 nan 0.000 0.553 47 F N 2.294 122.379 119.950 0.226 0.000 2.654 47 F HA 0.452 4.979 4.527 0.000 0.000 0.308 47 F C -0.000 175.870 175.800 0.117 0.000 1.108 47 F CA -1.434 56.659 58.000 0.154 0.000 0.957 47 F CB 0.996 40.048 39.000 0.087 0.000 1.309 47 F HN 0.130 nan 8.300 nan 0.000 0.446 48 V N 1.870 121.888 119.914 0.173 0.000 2.963 48 V HA 0.440 4.560 4.120 0.000 0.000 0.306 48 V C -2.604 173.675 176.094 0.309 0.000 1.077 48 V CA -1.409 61.012 62.300 0.201 0.000 1.124 48 V CB -0.056 31.841 31.823 0.123 0.000 0.987 48 V HN 0.565 nan 8.190 nan 0.000 0.487 49 P HA 0.600 nan 4.420 nan 0.000 0.272 49 P C 0.182 177.551 177.300 0.114 0.000 1.223 49 P CA 0.631 63.889 63.100 0.263 0.000 0.784 49 P CB 0.908 32.798 31.700 0.315 0.000 0.923 50 G N -0.524 108.285 108.800 0.016 0.000 2.328 50 G HA2 0.572 4.532 3.960 0.000 0.000 0.295 50 G HA3 0.572 4.532 3.960 0.000 0.000 0.295 50 G C -1.366 173.452 174.900 -0.137 0.000 1.413 50 G CA -0.021 44.897 45.100 -0.304 0.000 0.817 50 G HN 0.744 nan 8.290 nan 0.000 0.546 51 G N -1.075 107.632 108.800 -0.156 0.000 2.495 51 G HA2 0.745 4.705 3.960 0.000 0.000 0.294 51 G HA3 0.745 4.705 3.960 0.000 0.000 0.294 51 G C -0.740 174.185 174.900 0.043 0.000 1.397 51 G CA -0.250 44.841 45.100 -0.016 0.000 0.790 51 G HN 1.144 nan 8.290 nan 0.000 0.486 52 R N -0.703 119.862 120.500 0.108 0.000 2.500 52 R HA 0.708 5.048 4.340 0.000 0.000 0.275 52 R C -0.740 175.614 176.300 0.090 0.000 1.051 52 R CA -0.621 55.560 56.100 0.134 0.000 1.088 52 R CB 1.505 31.905 30.300 0.167 0.000 1.063 52 R HN 0.237 nan 8.270 nan 0.000 0.511 53 V N 2.847 122.820 119.914 0.097 0.000 2.546 53 V HA 0.114 4.234 4.120 0.000 0.000 0.284 53 V C 0.300 176.430 176.094 0.060 0.000 1.050 53 V CA -0.390 61.962 62.300 0.086 0.000 0.981 53 V CB 1.160 33.044 31.823 0.102 0.000 0.990 53 V HN 0.771 nan 8.190 nan 0.000 0.474 54 Q N 1.930 121.759 119.800 0.049 0.000 2.199 54 Q HA 0.403 4.743 4.340 0.000 0.000 0.232 54 Q C -0.259 175.758 176.000 0.029 0.000 0.969 54 Q CA -1.024 54.796 55.803 0.028 0.000 0.925 54 Q CB 0.983 29.738 28.738 0.029 0.000 1.198 54 Q HN 0.534 nan 8.270 nan 0.000 0.494 55 K N 1.389 121.799 120.400 0.017 0.000 2.484 55 K HA -0.107 4.213 4.320 0.000 0.000 0.280 55 K C -0.695 175.917 176.600 0.021 0.000 1.013 55 K CA 0.664 56.961 56.287 0.017 0.000 1.029 55 K CB -0.003 32.502 32.500 0.009 0.000 0.902 55 K HN 0.532 nan 8.250 nan 0.000 0.481 56 D N 1.465 121.878 120.400 0.022 0.000 3.059 56 D HA -0.213 4.427 4.640 0.000 0.000 0.220 56 D C -0.791 175.525 176.300 0.027 0.000 1.169 56 D CA 1.101 55.114 54.000 0.022 0.000 0.902 56 D CB -0.822 39.989 40.800 0.017 0.000 1.116 56 D HN 0.786 nan 8.370 nan 0.000 0.417 57 E N 0.788 121.009 120.200 0.034 0.000 2.174 57 E HA 0.336 4.686 4.350 0.000 0.000 0.282 57 E C 0.354 176.983 176.600 0.048 0.000 0.992 57 E CA -0.406 56.019 56.400 0.041 0.000 0.803 57 E CB 0.868 30.597 29.700 0.048 0.000 1.090 57 E HN 0.196 nan 8.360 nan 0.000 0.396 58 T N 1.361 115.941 114.554 0.044 0.000 2.860 58 T HA 0.114 4.464 4.350 0.000 0.000 0.299 58 T C 1.549 176.290 174.700 0.069 0.000 1.045 58 T CA -0.527 61.601 62.100 0.047 0.000 1.071 58 T CB 0.663 69.551 68.868 0.033 0.000 0.985 58 T HN 0.551 nan 8.240 nan 0.000 0.537 59 L N 0.506 121.777 121.223 0.080 0.000 2.131 59 L HA -0.077 4.263 4.340 0.000 0.000 0.210 59 L C 2.845 179.775 176.870 0.101 0.000 1.092 59 L CA 1.380 56.291 54.840 0.118 0.000 0.759 59 L CB -0.651 41.495 42.059 0.144 0.000 0.903 59 L HN 0.704 nan 8.230 nan 0.000 0.435 60 E N 0.467 120.694 120.200 0.045 0.000 2.051 60 E HA -0.193 4.157 4.350 0.000 0.000 0.192 60 E C 2.298 178.930 176.600 0.055 0.000 0.991 60 E CA 1.486 57.890 56.400 0.006 0.000 0.799 60 E CB -0.336 29.351 29.700 -0.022 0.000 0.748 60 E HN 0.451 nan 8.360 nan 0.000 0.449 61 A N 0.820 123.674 122.820 0.057 0.000 1.929 61 A HA 0.018 4.338 4.320 0.000 0.000 0.216 61 A C 2.346 179.983 177.584 0.090 0.000 1.176 61 A CA 1.602 53.675 52.037 0.060 0.000 0.628 61 A CB -0.762 18.264 19.000 0.043 0.000 0.816 61 A HN 0.273 nan 8.150 nan 0.000 0.444 62 A N -1.176 121.711 122.820 0.112 0.000 1.902 62 A HA -0.080 4.240 4.320 0.000 0.000 0.217 62 A C 2.047 179.737 177.584 0.176 0.000 1.181 62 A CA 1.530 53.645 52.037 0.130 0.000 0.623 62 A CB -0.735 18.347 19.000 0.137 0.000 0.818 62 A HN 0.619 nan 8.150 nan 0.000 0.443 63 F N 0.779 120.755 119.950 0.042 0.000 2.134 63 F HA -0.182 4.345 4.527 0.000 0.000 0.299 63 F C 2.323 178.107 175.800 -0.027 0.000 1.097 63 F CA 2.220 60.236 58.000 0.027 0.000 1.264 63 F CB -0.064 38.847 39.000 -0.150 0.000 1.001 63 F HN 0.353 nan 8.300 nan 0.000 0.479 64 E N -0.270 120.044 120.200 0.189 0.000 2.072 64 E HA -0.236 4.114 4.350 0.000 0.000 0.191 64 E C 2.293 178.903 176.600 0.017 0.000 0.985 64 E CA 1.005 57.449 56.400 0.073 0.000 0.801 64 E CB -0.289 29.445 29.700 0.057 0.000 0.750 64 E HN 0.376 nan 8.360 nan 0.000 0.452 65 R N 0.972 121.497 120.500 0.042 0.000 2.081 65 R HA -0.124 4.216 4.340 0.000 0.000 0.235 65 R C 2.269 178.593 176.300 0.040 0.000 1.131 65 R CA 1.041 57.160 56.100 0.032 0.000 0.960 65 R CB -0.116 30.209 30.300 0.042 0.000 0.856 65 R HN 0.142 nan 8.270 nan 0.000 0.436 66 L N 0.224 121.494 121.223 0.077 0.000 2.109 66 L HA -0.093 4.247 4.340 0.000 0.000 0.207 66 L C 2.650 179.623 176.870 0.173 0.000 1.086 66 L CA 1.604 56.541 54.840 0.161 0.000 0.760 66 L CB -0.530 41.679 42.059 0.249 0.000 0.910 66 L HN 0.427 nan 8.230 nan 0.000 0.437 67 T N -2.523 111.974 114.554 -0.095 0.000 2.746 67 T HA -0.276 4.074 4.350 0.000 0.000 0.267 67 T C 1.785 176.434 174.700 -0.084 0.000 1.039 67 T CA 1.354 63.283 62.100 -0.284 0.000 1.142 67 T CB -0.321 68.184 68.868 -0.604 0.000 0.866 67 T HN 0.088 nan 8.240 nan 0.000 0.444 68 M N 2.565 122.132 119.600 -0.054 0.000 2.086 68 M HA 0.222 4.702 4.480 0.000 0.000 0.261 68 M C 2.487 178.794 176.300 0.011 0.000 1.067 68 M CA 1.586 56.873 55.300 -0.021 0.000 1.116 68 M CB -1.072 31.516 32.600 -0.019 0.000 1.348 68 M HN 0.357 nan 8.290 nan 0.000 0.407 69 A N -0.614 122.226 122.820 0.032 0.000 1.930 69 A HA -0.103 4.217 4.320 0.000 0.000 0.217 69 A C 2.056 179.693 177.584 0.088 0.000 1.175 69 A CA 1.692 53.756 52.037 0.045 0.000 0.627 69 A CB -0.618 18.406 19.000 0.040 0.000 0.815 69 A HN 0.580 nan 8.150 nan 0.000 0.443 70 E N -0.505 119.777 120.200 0.138 0.000 2.190 70 E HA 0.087 4.437 4.350 0.000 0.000 0.191 70 E C 1.638 178.332 176.600 0.156 0.000 0.978 70 E CA 0.734 57.260 56.400 0.209 0.000 0.839 70 E CB -0.007 29.888 29.700 0.325 0.000 0.787 70 E HN 0.657 nan 8.360 nan 0.000 0.473 71 L N -1.153 120.120 121.223 0.084 0.000 2.701 71 L HA 0.309 4.649 4.340 0.000 0.000 0.238 71 L C 1.243 178.113 176.870 -0.001 0.000 1.106 71 L CA 0.349 55.204 54.840 0.025 0.000 0.898 71 L CB 0.471 42.555 42.059 0.041 0.000 1.188 71 L HN 0.149 nan 8.230 nan 0.000 0.508 72 G N 1.766 110.570 108.800 0.006 0.000 2.153 72 G HA2 -0.293 3.667 3.960 0.000 0.000 0.252 72 G HA3 -0.293 3.667 3.960 0.000 0.000 0.252 72 G C -0.366 174.528 174.900 -0.009 0.000 0.994 72 G CA 0.525 45.623 45.100 -0.002 0.000 0.698 72 G HN 0.194 nan 8.290 nan 0.000 0.521 73 L N -0.100 121.112 121.223 -0.018 0.000 2.482 73 L HA 0.689 5.029 4.340 0.000 0.000 0.269 73 L C 0.114 176.945 176.870 -0.064 0.000 0.967 73 L CA -1.226 53.596 54.840 -0.030 0.000 0.851 73 L CB 1.513 43.564 42.059 -0.014 0.000 1.242 73 L HN 0.232 nan 8.230 nan 0.000 0.404 74 R N 4.995 125.461 120.500 -0.058 0.000 2.267 74 R HA 0.647 4.987 4.340 0.000 0.000 0.319 74 R C -1.475 174.774 176.300 -0.084 0.000 1.067 74 R CA -0.212 55.847 56.100 -0.069 0.000 0.936 74 R CB 0.396 30.672 30.300 -0.040 0.000 1.006 74 R HN 0.765 nan 8.270 nan 0.000 0.452 75 L N 6.739 127.894 121.223 -0.114 0.000 2.354 75 L HA 0.599 4.939 4.340 0.000 0.000 0.269 75 L C -2.127 174.755 176.870 0.021 0.000 1.005 75 L CA -2.471 52.307 54.840 -0.104 0.000 0.819 75 L CB 2.474 44.375 42.059 -0.264 0.000 1.311 75 L HN 0.606 nan 8.230 nan 0.000 0.423 76 P HA 0.169 nan 4.420 nan 0.000 0.281 76 P C 0.770 177.774 177.300 -0.492 0.000 1.249 76 P CA -0.371 62.643 63.100 -0.143 0.000 0.810 76 P CB 1.655 33.271 31.700 -0.140 0.000 1.008 77 I N 1.586 121.697 120.570 -0.764 0.000 2.423 77 I HA -0.237 3.933 4.170 0.000 0.000 0.254 77 I C 1.840 177.479 176.117 -0.796 0.000 1.151 77 I CA 1.967 62.399 61.300 -1.446 0.000 1.421 77 I CB -0.257 37.193 38.000 -0.916 0.000 1.079 77 I HN 0.415 nan 8.210 nan 0.000 0.431 78 T N -1.260 113.043 114.554 -0.418 0.000 2.929 78 T HA -0.069 4.281 4.350 0.000 0.000 0.271 78 T C 1.780 176.378 174.700 -0.170 0.000 1.085 78 T CA 0.887 62.857 62.100 -0.216 0.000 1.125 78 T CB -0.513 68.273 68.868 -0.136 0.000 0.874 78 T HN 0.401 nan 8.240 nan 0.000 0.494 79 A N 1.461 124.133 122.820 -0.246 0.000 2.119 79 A HA 0.494 4.814 4.320 0.000 0.000 0.216 79 A C 1.535 179.111 177.584 -0.013 0.000 1.152 79 A CA 0.484 52.439 52.037 -0.136 0.000 0.708 79 A CB -0.821 18.059 19.000 -0.200 0.000 0.805 79 A HN 0.660 nan 8.150 nan 0.000 0.460 80 G N -0.697 108.068 108.800 -0.059 0.000 2.377 80 G HA2 0.458 4.418 3.960 0.000 0.000 0.299 80 G HA3 0.458 4.418 3.960 0.000 0.000 0.299 80 G C -0.389 174.773 174.900 0.436 0.000 1.150 80 G CA -0.396 44.914 45.100 0.350 0.000 0.847 80 G HN 0.338 nan 8.290 nan 0.000 0.501 81 Q N 1.880 121.968 119.800 0.480 0.000 2.331 81 Q HA 0.258 4.598 4.340 0.000 0.000 0.257 81 Q C -0.814 175.453 176.000 0.444 0.000 0.957 81 Q CA -0.825 55.218 55.803 0.399 0.000 0.923 81 Q CB 0.759 29.683 28.738 0.310 0.000 1.212 81 Q HN 0.406 nan 8.270 nan 0.000 0.443 82 F N 4.260 124.343 119.950 0.222 0.000 2.608 82 F HA -0.081 4.446 4.527 0.000 0.000 0.380 82 F C -0.764 175.096 175.800 0.100 0.000 1.083 82 F CA 0.697 58.645 58.000 -0.086 0.000 1.266 82 F CB 0.363 39.322 39.000 -0.067 0.000 1.076 82 F HN 0.636 nan 8.300 nan 0.000 0.574 83 Y N 4.664 124.416 120.300 -0.914 0.000 2.715 83 Y HA 0.443 4.993 4.550 0.000 0.000 0.255 83 Y C 0.462 176.083 175.900 -0.465 0.000 1.139 83 Y CA 0.031 57.831 58.100 -0.500 0.000 1.151 83 Y CB 0.298 38.589 38.460 -0.281 0.000 1.201 83 Y HN 0.918 nan 8.280 nan 0.000 0.556 84 G N -0.024 108.043 108.800 -1.222 0.000 2.663 84 G HA2 -0.068 3.892 3.960 0.000 0.000 0.686 84 G HA3 -0.068 3.892 3.960 0.000 0.000 0.686 84 G C -1.661 172.969 174.900 -0.450 0.000 1.288 84 G CA -0.691 43.950 45.100 -0.766 0.000 0.836 84 G HN 0.112 nan 8.290 nan 0.000 0.584 85 V N 0.515 120.233 119.914 -0.327 0.000 2.398 85 V HA 0.794 4.914 4.120 0.000 0.000 0.286 85 V C -0.142 175.738 176.094 -0.357 0.000 1.026 85 V CA -0.170 62.075 62.300 -0.090 0.000 0.868 85 V CB 1.158 33.004 31.823 0.039 0.000 0.982 85 V HN 0.728 nan 8.190 nan 0.000 0.443 86 W N 2.167 123.478 121.300 0.018 0.000 2.967 86 W HA 0.745 5.405 4.660 0.000 0.000 0.342 86 W C -0.439 176.053 176.519 -0.046 0.000 1.162 86 W CA -0.783 56.573 57.345 0.018 0.000 1.085 86 W CB 1.276 30.787 29.460 0.084 0.000 1.460 86 W HN 0.500 nan 8.180 nan 0.000 0.584 87 Q N 0.935 120.874 119.800 0.232 0.000 2.285 87 Q HA 0.495 4.835 4.340 0.000 0.000 0.269 87 Q C -1.524 174.483 176.000 0.012 0.000 1.030 87 Q CA -0.873 54.929 55.803 -0.001 0.000 0.788 87 Q CB 2.300 31.036 28.738 -0.003 0.000 1.266 87 Q HN 0.687 nan 8.270 nan 0.000 0.438 88 H N 2.269 121.167 119.070 -0.286 0.000 2.539 88 H HA 0.502 5.058 4.556 0.000 0.000 0.332 88 H C -1.366 173.606 175.328 -0.595 0.000 1.031 88 H CA -0.745 55.101 56.048 -0.336 0.000 1.206 88 H CB 1.214 30.911 29.762 -0.108 0.000 1.446 88 H HN 0.459 nan 8.280 nan 0.000 0.496 89 F N 2.817 122.633 119.950 -0.224 0.000 2.467 89 F HA 0.331 4.858 4.527 0.000 0.000 0.336 89 F C -0.792 174.764 175.800 -0.406 0.000 1.123 89 F CA -0.765 57.117 58.000 -0.197 0.000 0.964 89 F CB 0.933 39.855 39.000 -0.131 0.000 1.136 89 F HN 0.445 nan 8.300 nan 0.000 0.447 90 Y N 1.339 121.810 120.300 0.286 0.000 2.446 90 Y HA 0.310 4.860 4.550 0.000 0.000 0.345 90 Y C 0.708 176.689 175.900 0.135 0.000 0.984 90 Y CA -1.111 57.095 58.100 0.177 0.000 1.058 90 Y CB 1.299 39.836 38.460 0.129 0.000 1.220 90 Y HN 0.483 nan 8.280 nan 0.000 0.455 91 D N 0.515 121.062 120.400 0.245 0.000 2.347 91 D HA -0.048 4.592 4.640 0.000 0.000 0.215 91 D C 0.064 176.410 176.300 0.077 0.000 0.976 91 D CA 1.068 55.151 54.000 0.138 0.000 0.884 91 D CB 0.096 40.956 40.800 0.100 0.000 0.915 91 D HN 0.689 nan 8.370 nan 0.000 0.526 92 D N -0.381 120.063 120.400 0.073 0.000 2.689 92 D HA 0.242 4.882 4.640 0.000 0.000 0.255 92 D C 0.042 176.277 176.300 -0.109 0.000 1.113 92 D CA -0.725 53.236 54.000 -0.066 0.000 1.115 92 D CB 0.948 41.709 40.800 -0.066 0.000 1.334 92 D HN 0.034 nan 8.370 nan 0.000 0.621 93 N N -1.896 116.643 118.700 -0.268 0.000 2.934 93 N HA 0.104 4.844 4.740 0.000 0.000 0.253 93 N C 0.800 176.171 175.510 -0.231 0.000 1.466 93 N CA -0.790 52.109 53.050 -0.251 0.000 0.858 93 N CB 1.036 39.199 38.487 -0.540 0.000 1.459 93 N HN 0.417 nan 8.380 nan 0.000 0.532 94 F N 0.445 120.323 119.950 -0.120 0.000 2.147 94 F HA -0.167 4.360 4.527 0.000 0.000 0.301 94 F C 2.039 177.811 175.800 -0.046 0.000 1.084 94 F CA 1.779 59.763 58.000 -0.026 0.000 1.268 94 F CB -0.690 38.391 39.000 0.135 0.000 1.009 94 F HN 0.499 nan 8.300 nan 0.000 0.486 95 S N -0.947 114.078 115.700 -1.124 0.000 2.524 95 S HA 0.592 5.063 4.470 0.000 0.000 0.216 95 S C 0.945 175.273 174.600 -0.454 0.000 0.987 95 S CA 0.075 57.805 58.200 -0.782 0.000 0.909 95 S CB -0.059 62.552 63.200 -0.981 0.000 0.781 95 S HN 1.014 nan 8.310 nan 0.000 0.521 96 G N 0.948 109.475 108.800 -0.455 0.000 2.403 96 G HA2 0.216 4.176 3.960 0.000 0.000 0.223 96 G HA3 0.216 4.176 3.960 0.000 0.000 0.223 96 G C -0.012 174.688 174.900 -0.334 0.000 1.287 96 G CA 0.072 44.984 45.100 -0.313 0.000 0.982 96 G HN 0.637 nan 8.290 nan 0.000 0.471 97 T N -1.892 112.514 114.554 -0.247 0.000 3.174 97 T HA 0.327 4.677 4.350 0.000 0.000 0.269 97 T C 0.439 175.032 174.700 -0.177 0.000 1.017 97 T CA 0.943 62.929 62.100 -0.190 0.000 0.899 97 T CB 0.474 69.283 68.868 -0.098 0.000 1.077 97 T HN 0.277 nan 8.240 nan 0.000 0.552 98 D N 1.362 121.612 120.400 -0.250 0.000 2.317 98 D HA 0.182 4.822 4.640 0.000 0.000 0.211 98 D C 0.309 176.668 176.300 0.098 0.000 0.966 98 D CA 0.644 54.607 54.000 -0.062 0.000 0.876 98 D CB 0.200 41.028 40.800 0.047 0.000 0.927 98 D HN 0.669 nan 8.370 nan 0.000 0.519 99 F N -1.425 118.498 119.950 -0.045 0.000 2.741 99 F HA 0.351 4.878 4.527 0.000 0.000 0.311 99 F C -0.197 175.604 175.800 0.001 0.000 1.149 99 F CA -1.470 56.517 58.000 -0.023 0.000 0.930 99 F CB 0.660 39.639 39.000 -0.035 0.000 1.312 99 F HN -0.318 nan 8.300 nan 0.000 0.450 100 T N -1.394 113.306 114.554 0.244 0.000 2.847 100 T HA 0.713 5.063 4.350 0.000 0.000 0.279 100 T C -0.412 174.438 174.700 0.250 0.000 0.984 100 T CA -0.428 61.787 62.100 0.191 0.000 0.988 100 T CB 1.504 70.487 68.868 0.191 0.000 1.040 100 T HN 0.772 nan 8.240 nan 0.000 0.528 101 T N 1.153 115.855 114.554 0.246 0.000 2.863 101 T HA 0.441 4.791 4.350 0.000 0.000 0.285 101 T C -1.075 173.798 174.700 0.288 0.000 1.009 101 T CA -0.622 61.605 62.100 0.212 0.000 0.989 101 T CB 0.852 69.833 68.868 0.188 0.000 1.004 101 T HN 0.882 nan 8.240 nan 0.000 0.455 102 H N 1.879 120.949 119.070 0.002 0.000 2.744 102 H HA 0.487 5.043 4.556 0.000 0.000 0.339 102 H C -1.671 173.554 175.328 -0.172 0.000 1.004 102 H CA -0.882 55.151 56.048 -0.025 0.000 1.257 102 H CB 0.942 30.765 29.762 0.102 0.000 1.552 102 H HN 0.609 nan 8.280 nan 0.000 0.522 103 Y N 3.432 123.769 120.300 0.062 0.000 2.393 103 Y HA 0.349 4.899 4.550 0.000 0.000 0.341 103 Y C -0.364 175.450 175.900 -0.143 0.000 0.988 103 Y CA -1.029 57.031 58.100 -0.067 0.000 1.078 103 Y CB 2.156 40.607 38.460 -0.014 0.000 1.203 103 Y HN 0.304 nan 8.280 nan 0.000 0.453 104 V N 4.676 124.589 119.914 -0.003 0.000 2.370 104 V HA 0.428 4.549 4.120 0.000 0.000 0.279 104 V C -0.488 175.643 176.094 0.061 0.000 1.029 104 V CA -0.730 61.580 62.300 0.017 0.000 0.870 104 V CB 1.178 33.004 31.823 0.005 0.000 0.984 104 V HN 0.530 nan 8.190 nan 0.000 0.451 105 V N 6.527 126.472 119.914 0.052 0.000 2.495 105 V HA 0.496 4.616 4.120 0.000 0.000 0.298 105 V C -0.272 175.950 176.094 0.213 0.000 1.031 105 V CA -0.633 61.709 62.300 0.070 0.000 0.871 105 V CB 1.898 33.634 31.823 -0.144 0.000 0.988 105 V HN 0.633 nan 8.190 nan 0.000 0.432 106 L N 4.366 125.731 121.223 0.238 0.000 2.280 106 L HA 0.658 4.998 4.340 0.000 0.000 0.287 106 L C 0.858 177.832 176.870 0.173 0.000 1.023 106 L CA -0.289 54.724 54.840 0.288 0.000 0.819 106 L CB 1.312 43.645 42.059 0.457 0.000 1.212 106 L HN 0.787 nan 8.230 nan 0.000 0.420 107 G N 2.452 111.251 108.800 -0.001 0.000 2.395 107 G HA2 0.598 4.558 3.960 0.000 0.000 0.283 107 G HA3 0.598 4.558 3.960 0.000 0.000 0.283 107 G C -1.139 173.590 174.900 -0.286 0.000 1.178 107 G CA -0.134 44.898 45.100 -0.113 0.000 0.837 107 G HN 0.331 nan 8.290 nan 0.000 0.518 108 F N -0.015 120.043 119.950 0.180 0.000 2.561 108 F HA 0.506 5.033 4.527 0.000 0.000 0.313 108 F C 0.306 176.172 175.800 0.110 0.000 1.126 108 F CA -0.894 57.315 58.000 0.347 0.000 0.918 108 F CB 2.647 42.118 39.000 0.785 0.000 1.199 108 F HN 0.434 nan 8.300 nan 0.000 0.444 109 R N 3.989 124.546 120.500 0.095 0.000 2.514 109 R HA 0.818 5.158 4.340 0.000 0.000 0.301 109 R C -1.814 174.584 176.300 0.164 0.000 0.962 109 R CA -0.449 55.517 56.100 -0.223 0.000 0.882 109 R CB 1.247 31.097 30.300 -0.750 0.000 1.143 109 R HN 0.623 nan 8.270 nan 0.000 0.452 110 F N -0.059 119.950 119.950 0.098 0.000 2.719 110 F HA 0.458 4.985 4.527 0.000 0.000 0.309 110 F C -1.402 174.455 175.800 0.096 0.000 1.138 110 F CA -1.301 56.764 58.000 0.108 0.000 0.943 110 F CB 1.053 40.128 39.000 0.126 0.000 1.304 110 F HN 0.414 nan 8.300 nan 0.000 0.445 111 R N 2.062 122.719 120.500 0.263 0.000 2.474 111 R HA 0.850 5.190 4.340 0.000 0.000 0.295 111 R C -1.269 175.152 176.300 0.202 0.000 0.980 111 R CA -0.696 55.490 56.100 0.144 0.000 0.934 111 R CB 1.772 32.112 30.300 0.066 0.000 1.101 111 R HN 0.945 nan 8.270 nan 0.000 0.469 112 V N 0.093 120.094 119.914 0.145 0.000 3.126 112 V HA 0.861 4.981 4.120 0.000 0.000 0.314 112 V C -0.722 175.369 176.094 -0.006 0.000 1.138 112 V CA -1.097 61.275 62.300 0.121 0.000 1.034 112 V CB 1.751 33.698 31.823 0.207 0.000 1.075 112 V HN 0.885 nan 8.190 nan 0.000 0.442 113 A N 0.442 123.249 122.820 -0.021 0.000 2.252 113 A HA 0.481 4.801 4.320 0.000 0.000 0.309 113 A C 0.916 178.441 177.584 -0.098 0.000 1.285 113 A CA 0.148 52.133 52.037 -0.088 0.000 0.900 113 A CB 0.377 19.341 19.000 -0.059 0.000 1.157 113 A HN 1.123 nan 8.150 nan 0.000 0.536 114 E N 1.854 121.914 120.200 -0.234 0.000 2.114 114 E HA -0.292 4.058 4.350 0.000 0.000 0.199 114 E C 1.400 177.958 176.600 -0.070 0.000 1.008 114 E CA 1.973 58.240 56.400 -0.221 0.000 0.810 114 E CB 0.079 29.449 29.700 -0.551 0.000 0.739 114 E HN 0.813 nan 8.360 nan 0.000 0.456 115 E N 0.686 120.834 120.200 -0.088 0.000 2.265 115 E HA -0.182 4.168 4.350 0.000 0.000 0.196 115 E C 1.183 177.771 176.600 -0.020 0.000 0.996 115 E CA 1.342 57.714 56.400 -0.046 0.000 0.832 115 E CB 0.040 29.708 29.700 -0.054 0.000 0.756 115 E HN 0.411 nan 8.360 nan 0.000 0.491 116 E N -0.624 119.568 120.200 -0.014 0.000 2.474 116 E HA 0.110 4.460 4.350 0.000 0.000 0.194 116 E C 0.042 176.650 176.600 0.012 0.000 1.041 116 E CA -0.223 56.176 56.400 -0.002 0.000 0.874 116 E CB 0.284 29.981 29.700 -0.005 0.000 0.914 116 E HN 0.249 nan 8.360 nan 0.000 0.498 117 L N 1.032 122.274 121.223 0.031 0.000 2.439 117 L HA 0.264 4.604 4.340 0.000 0.000 0.261 117 L C -0.155 176.720 176.870 0.008 0.000 1.153 117 L CA -0.608 54.252 54.840 0.033 0.000 0.808 117 L CB 0.658 42.761 42.059 0.074 0.000 1.126 117 L HN 0.063 nan 8.230 nan 0.000 0.460 118 L N 3.117 124.335 121.223 -0.009 0.000 2.488 118 L HA 0.379 4.720 4.340 0.000 0.000 0.250 118 L C -0.539 176.309 176.870 -0.037 0.000 1.280 118 L CA 0.021 54.853 54.840 -0.013 0.000 0.929 118 L CB 0.643 42.699 42.059 -0.004 0.000 1.200 118 L HN 0.372 nan 8.230 nan 0.000 0.495 119 L N 5.713 126.879 121.223 -0.095 0.000 2.477 119 L HA 0.273 4.613 4.340 0.000 0.000 0.272 119 L C -1.547 175.299 176.870 -0.039 0.000 1.157 119 L CA -1.205 53.502 54.840 -0.220 0.000 0.889 119 L CB 0.037 41.717 42.059 -0.632 0.000 1.158 119 L HN 0.438 nan 8.230 nan 0.000 0.473 120 P HA 0.143 nan 4.420 nan 0.000 0.278 120 P C -0.682 176.766 177.300 0.246 0.000 1.258 120 P CA -0.445 62.735 63.100 0.132 0.000 0.811 120 P CB 1.068 32.836 31.700 0.113 0.000 1.063 121 D N -1.401 119.094 120.400 0.158 0.000 2.431 121 D HA -0.071 4.569 4.640 0.000 0.000 0.213 121 D C 1.137 177.473 176.300 0.061 0.000 1.130 121 D CA 0.057 54.142 54.000 0.141 0.000 0.834 121 D CB -0.288 40.572 40.800 0.100 0.000 0.985 121 D HN 0.553 nan 8.370 nan 0.000 0.504 122 E N 0.935 121.159 120.200 0.040 0.000 2.072 122 E HA -0.217 4.133 4.350 0.000 0.000 0.190 122 E C 1.330 177.889 176.600 -0.069 0.000 0.982 122 E CA 0.916 57.309 56.400 -0.012 0.000 0.803 122 E CB -0.227 29.464 29.700 -0.016 0.000 0.755 122 E HN 0.300 nan 8.360 nan 0.000 0.453 123 Q N -0.625 119.097 119.800 -0.130 0.000 2.317 123 Q HA 0.181 4.521 4.340 0.000 0.000 0.220 123 Q C -0.353 175.308 176.000 -0.564 0.000 0.873 123 Q CA 0.106 55.706 55.803 -0.338 0.000 0.936 123 Q CB 0.794 29.266 28.738 -0.443 0.000 1.105 123 Q HN 0.379 nan 8.270 nan 0.000 0.520 124 H N -0.385 118.609 119.070 -0.127 0.000 2.806 124 H HA 0.083 4.639 4.556 0.000 0.000 0.367 124 H C -0.642 174.517 175.328 -0.282 0.000 1.136 124 H CA -0.797 55.061 56.048 -0.317 0.000 1.178 124 H CB 1.393 30.765 29.762 -0.651 0.000 1.718 124 H HN 0.082 nan 8.280 nan 0.000 0.540 125 D N -0.383 119.903 120.400 -0.190 0.000 2.349 125 D HA 0.097 4.737 4.640 0.000 0.000 0.214 125 D C -0.174 176.043 176.300 -0.139 0.000 1.063 125 D CA 0.240 54.159 54.000 -0.134 0.000 0.847 125 D CB 0.785 41.514 40.800 -0.119 0.000 0.933 125 D HN 0.367 nan 8.370 nan 0.000 0.513 126 D N -1.534 118.694 120.400 -0.287 0.000 2.683 126 D HA 0.305 4.945 4.640 0.000 0.000 0.246 126 D C -1.954 174.178 176.300 -0.280 0.000 1.238 126 D CA -0.618 53.309 54.000 -0.122 0.000 0.759 126 D CB 0.992 41.803 40.800 0.018 0.000 1.349 126 D HN -0.097 nan 8.370 nan 0.000 0.426 127 Y N 0.382 120.801 120.300 0.199 0.000 2.492 127 Y HA 0.651 5.201 4.550 0.000 0.000 0.346 127 Y C 0.184 176.185 175.900 0.168 0.000 0.997 127 Y CA -0.756 57.445 58.100 0.168 0.000 1.025 127 Y CB 2.252 40.702 38.460 -0.016 0.000 1.263 127 Y HN 0.059 nan 8.280 nan 0.000 0.454 128 R N 1.055 121.663 120.500 0.181 0.000 2.771 128 R HA 0.421 4.761 4.340 0.000 0.000 0.274 128 R C -2.078 174.096 176.300 -0.210 0.000 0.987 128 R CA -0.958 55.125 56.100 -0.029 0.000 0.908 128 R CB 2.150 32.294 30.300 -0.260 0.000 1.213 128 R HN 0.661 nan 8.270 nan 0.000 0.468 129 W N 3.337 124.631 121.300 -0.010 0.000 2.294 129 W HA 0.480 5.140 4.660 0.000 0.000 0.314 129 W C -0.591 175.885 176.519 -0.071 0.000 1.044 129 W CA -0.336 56.992 57.345 -0.028 0.000 1.284 129 W CB 0.848 30.286 29.460 -0.037 0.000 1.231 129 W HN 0.122 nan 8.180 nan 0.000 0.419 130 L N 3.059 124.330 121.223 0.080 0.000 2.333 130 L HA 0.606 4.946 4.340 0.000 0.000 0.269 130 L C 0.815 177.703 176.870 0.029 0.000 1.010 130 L CA -1.147 53.683 54.840 -0.017 0.000 0.818 130 L CB 1.947 43.914 42.059 -0.154 0.000 1.306 130 L HN 0.338 nan 8.230 nan 0.000 0.430 131 T N -2.112 112.444 114.554 0.003 0.000 2.899 131 T HA 0.216 4.566 4.350 0.000 0.000 0.295 131 T C -1.998 172.684 174.700 -0.031 0.000 1.033 131 T CA -1.507 60.619 62.100 0.043 0.000 1.084 131 T CB 1.235 70.117 68.868 0.024 0.000 0.979 131 T HN 0.328 nan 8.240 nan 0.000 0.532 132 P HA -0.096 nan 4.420 nan 0.000 0.216 132 P C 1.108 178.362 177.300 -0.077 0.000 1.153 132 P CA 1.052 64.087 63.100 -0.109 0.000 0.858 132 P CB 0.001 31.750 31.700 0.082 0.000 0.789 133 D N -0.863 119.525 120.400 -0.019 0.000 2.123 133 D HA -0.133 4.507 4.640 0.000 0.000 0.196 133 D C 2.003 178.273 176.300 -0.051 0.000 0.992 133 D CA 1.639 55.627 54.000 -0.020 0.000 0.833 133 D CB -0.800 39.999 40.800 -0.002 0.000 0.954 133 D HN 0.072 nan 8.370 nan 0.000 0.455 134 A N 0.875 123.653 122.820 -0.069 0.000 1.873 134 A HA -0.128 4.192 4.320 0.000 0.000 0.215 134 A C 2.257 179.764 177.584 -0.129 0.000 1.186 134 A CA 1.660 53.642 52.037 -0.092 0.000 0.616 134 A CB -0.761 18.182 19.000 -0.096 0.000 0.823 134 A HN 0.333 nan 8.150 nan 0.000 0.442 135 L N -1.684 119.431 121.223 -0.180 0.000 2.141 135 L HA 0.047 4.387 4.340 0.000 0.000 0.209 135 L C 2.005 178.790 176.870 -0.142 0.000 1.094 135 L CA 1.482 56.195 54.840 -0.212 0.000 0.763 135 L CB -0.871 40.979 42.059 -0.349 0.000 0.908 135 L HN 0.231 nan 8.230 nan 0.000 0.437 136 L N 0.293 121.449 121.223 -0.113 0.000 2.275 136 L HA -0.019 4.321 4.340 0.000 0.000 0.215 136 L C 2.672 179.517 176.870 -0.042 0.000 1.119 136 L CA 0.871 55.678 54.840 -0.055 0.000 0.790 136 L CB -0.641 41.404 42.059 -0.023 0.000 0.919 136 L HN 0.479 nan 8.230 nan 0.000 0.443 137 A N -1.671 121.118 122.820 -0.051 0.000 2.218 137 A HA 0.037 4.357 4.320 0.000 0.000 0.209 137 A C 1.243 178.805 177.584 -0.037 0.000 1.168 137 A CA 0.240 52.254 52.037 -0.039 0.000 0.804 137 A CB -0.003 18.973 19.000 -0.040 0.000 0.834 137 A HN 0.226 nan 8.150 nan 0.000 0.482 138 S N 0.291 115.964 115.700 -0.045 0.000 2.433 138 S HA 0.262 4.732 4.470 0.000 0.000 0.310 138 S C 0.907 175.514 174.600 0.012 0.000 1.097 138 S CA -0.121 58.061 58.200 -0.030 0.000 1.103 138 S CB 0.772 63.931 63.200 -0.070 0.000 0.992 138 S HN 0.538 nan 8.310 nan 0.000 0.469 139 E N 3.857 124.075 120.200 0.030 0.000 2.478 139 E HA -0.081 4.270 4.350 0.000 0.000 0.198 139 E C 0.313 176.998 176.600 0.142 0.000 1.046 139 E CA 0.582 57.022 56.400 0.066 0.000 0.870 139 E CB -0.152 29.577 29.700 0.048 0.000 0.818 139 E HN 0.534 nan 8.360 nan 0.000 0.527 140 N N 0.707 119.488 118.700 0.134 0.000 2.463 140 N HA 0.022 4.762 4.740 0.000 0.000 0.181 140 N C -0.302 175.460 175.510 0.420 0.000 1.078 140 N CA 0.303 53.486 53.050 0.221 0.000 0.902 140 N CB 0.534 39.158 38.487 0.228 0.000 0.970 140 N HN 0.014 nan 8.380 nan 0.000 0.451 141 V N 2.030 122.118 119.914 0.289 0.000 2.406 141 V HA 0.035 4.155 4.120 0.000 0.000 0.272 141 V C 0.527 176.774 176.094 0.255 0.000 1.043 141 V CA -0.878 61.590 62.300 0.281 0.000 0.915 141 V CB 0.913 32.782 31.823 0.076 0.000 0.988 141 V HN 0.323 nan 8.190 nan 0.000 0.466 142 H N 3.732 122.919 119.070 0.195 0.000 2.897 142 H HA 0.083 4.639 4.556 0.000 0.000 0.347 142 H C 1.295 176.531 175.328 -0.154 0.000 1.068 142 H CA 0.524 56.552 56.048 -0.033 0.000 1.426 142 H CB 1.603 31.344 29.762 -0.036 0.000 1.410 142 H HN 0.785 nan 8.280 nan 0.000 0.597 143 A N 4.864 127.455 122.820 -0.381 0.000 1.948 143 A HA -0.269 4.051 4.320 0.000 0.000 0.220 143 A C 2.069 179.545 177.584 -0.179 0.000 1.177 143 A CA 1.751 53.656 52.037 -0.221 0.000 0.636 143 A CB -0.229 18.625 19.000 -0.243 0.000 0.815 143 A HN 0.791 nan 8.150 nan 0.000 0.449 144 N N -0.150 118.538 118.700 -0.019 0.000 2.381 144 N HA -0.045 4.695 4.740 0.000 0.000 0.182 144 N C 1.658 176.675 175.510 -0.822 0.000 1.025 144 N CA 1.364 54.165 53.050 -0.415 0.000 0.888 144 N CB -0.190 37.953 38.487 -0.574 0.000 0.965 144 N HN 0.470 nan 8.380 nan 0.000 0.438 145 S N 0.170 115.415 115.700 -0.758 0.000 2.441 145 S HA 0.162 4.632 4.470 0.000 0.000 0.224 145 S C 1.796 176.238 174.600 -0.263 0.000 1.043 145 S CA -0.044 57.776 58.200 -0.632 0.000 0.948 145 S CB 0.497 63.313 63.200 -0.639 0.000 0.810 145 S HN 0.274 nan 8.310 nan 0.000 0.504 146 R N 1.297 121.682 120.500 -0.192 0.000 2.105 146 R HA -0.097 4.243 4.340 0.000 0.000 0.239 146 R C 2.314 178.576 176.300 -0.064 0.000 1.135 146 R CA 1.700 57.781 56.100 -0.033 0.000 0.967 146 R CB -0.920 29.343 30.300 -0.062 0.000 0.861 146 R HN 0.481 nan 8.270 nan 0.000 0.442 147 V N -1.889 117.848 119.914 -0.294 0.000 2.720 147 V HA -0.210 3.910 4.120 0.000 0.000 0.256 147 V C 1.524 177.380 176.094 -0.396 0.000 1.082 147 V CA 1.407 63.528 62.300 -0.297 0.000 1.101 147 V CB -0.946 30.709 31.823 -0.280 0.000 0.693 147 V HN 0.155 nan 8.190 nan 0.000 0.479 148 Y N 0.245 120.221 120.300 -0.540 0.000 2.497 148 Y HA 0.282 4.832 4.550 0.000 0.000 0.292 148 Y C 1.178 176.593 175.900 -0.807 0.000 1.137 148 Y CA -0.209 57.421 58.100 -0.783 0.000 1.285 148 Y CB -0.756 37.065 38.460 -1.066 0.000 0.991 148 Y HN 0.341 nan 8.280 nan 0.000 0.556 149 F N 0.000 119.918 119.950 -0.053 0.000 2.286 149 F HA 0.000 4.527 4.527 0.000 0.000 0.279 149 F CA 0.000 57.951 58.000 -0.081 0.000 1.383 149 F CB 0.000 38.907 39.000 -0.156 0.000 1.145 149 F HN 0.000 nan 8.300 nan 0.000 0.574