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 3ovk_1_A DATA FIRST_RESID 2 DATA SEQUENCE SGFLEQRLGH CLRQXAEKGL EALLVTHLTN SYYLTGFSGT AATVLITAKR DATA SEQUENCE RVLITDSRYT LLAKASVEGF DIIESRTPLK VVAELLEADQ IDCLGFEDQV DATA SEQUENCE SFSFYQAXQA ELSGITLLAQ SGFVEHLR 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.633 174.600 0.054 0.000 1.055 2 S CA 0.000 58.241 58.200 0.069 0.000 1.107 2 S CB 0.000 63.230 63.200 0.050 0.000 0.593 3 G N 1.253 110.071 108.800 0.031 0.000 2.446 3 G HA2 -0.141 3.818 3.960 -0.002 0.000 0.217 3 G HA3 -0.141 3.818 3.960 -0.002 0.000 0.217 3 G C 1.038 175.900 174.900 -0.064 0.000 1.168 3 G CA 1.204 46.273 45.100 -0.053 0.000 0.771 3 G HN 0.394 nan 8.290 nan 0.000 0.551 4 F N 0.665 120.593 119.950 -0.037 0.000 2.161 4 F HA -0.014 4.512 4.527 -0.002 0.000 0.300 4 F C 2.634 178.380 175.800 -0.090 0.000 1.089 4 F CA 0.984 58.950 58.000 -0.057 0.000 1.282 4 F CB -0.219 38.744 39.000 -0.062 0.000 1.010 4 F HN 0.038 nan 8.300 nan 0.000 0.485 5 L N -0.714 120.570 121.223 0.102 0.000 2.072 5 L HA -0.157 4.182 4.340 -0.002 0.000 0.205 5 L C 2.274 179.158 176.870 0.023 0.000 1.079 5 L CA 1.249 56.091 54.840 0.004 0.000 0.752 5 L CB -0.616 41.442 42.059 -0.001 0.000 0.906 5 L HN 0.118 nan 8.230 nan 0.000 0.436 6 E N -0.171 120.047 120.200 0.030 0.000 2.110 6 E HA -0.244 4.105 4.350 -0.002 0.000 0.193 6 E C 2.223 178.830 176.600 0.012 0.000 0.988 6 E CA 0.987 57.399 56.400 0.020 0.000 0.804 6 E CB -0.023 29.678 29.700 0.001 0.000 0.745 6 E HN 0.544 nan 8.360 nan 0.000 0.458 7 Q N 0.308 120.104 119.800 -0.006 0.000 2.124 7 Q HA -0.145 4.194 4.340 -0.002 0.000 0.202 7 Q C 2.175 178.210 176.000 0.058 0.000 0.977 7 Q CA 1.078 56.881 55.803 0.001 0.000 0.850 7 Q CB -0.104 28.607 28.738 -0.045 0.000 0.901 7 Q HN 0.181 nan 8.270 nan 0.000 0.429 8 R N 0.236 120.759 120.500 0.039 0.000 2.081 8 R HA -0.137 4.202 4.340 -0.002 0.000 0.235 8 R C 2.304 178.675 176.300 0.119 0.000 1.131 8 R CA 0.982 57.114 56.100 0.053 0.000 0.960 8 R CB -0.382 29.760 30.300 -0.264 0.000 0.856 8 R HN 0.157 nan 8.270 nan 0.000 0.436 9 L N 0.497 121.771 121.223 0.086 0.000 2.017 9 L HA -0.033 4.306 4.340 -0.002 0.000 0.208 9 L C 2.138 179.071 176.870 0.105 0.000 1.073 9 L CA 2.207 57.113 54.840 0.110 0.000 0.745 9 L CB -1.020 41.088 42.059 0.082 0.000 0.894 9 L HN 0.186 nan 8.230 nan 0.000 0.432 10 G N -1.843 107.010 108.800 0.088 0.000 2.440 10 G HA2 -0.347 3.612 3.960 -0.002 0.000 0.218 10 G HA3 -0.347 3.612 3.960 -0.002 0.000 0.218 10 G C 1.632 176.626 174.900 0.157 0.000 1.154 10 G CA 1.019 46.172 45.100 0.088 0.000 0.767 10 G HN 0.675 nan 8.290 nan 0.000 0.552 11 H N -0.755 118.352 119.070 0.060 0.000 2.319 11 H HA -0.183 4.373 4.556 -0.001 0.000 0.299 11 H C 2.699 178.092 175.328 0.108 0.000 1.092 11 H CA 1.350 57.443 56.048 0.074 0.000 1.302 11 H CB -0.120 29.692 29.762 0.083 0.000 1.373 11 H HN 0.372 nan 8.280 nan 0.000 0.497 12 C N 0.727 120.115 119.300 0.147 0.000 2.413 12 C HA -0.158 4.301 4.460 -0.002 0.000 0.277 12 C C 2.846 177.951 174.990 0.192 0.000 1.228 12 C CA 1.198 60.308 59.018 0.155 0.000 1.731 12 C CB -1.317 26.554 27.740 0.218 0.000 2.042 12 C HN 0.568 nan 8.230 nan 0.000 0.468 13 L N 0.309 121.620 121.223 0.146 0.000 2.046 13 L HA -0.141 4.198 4.340 -0.002 0.000 0.208 13 L C 3.049 179.989 176.870 0.117 0.000 1.077 13 L CA 1.781 56.689 54.840 0.112 0.000 0.747 13 L CB -0.728 41.372 42.059 0.068 0.000 0.896 13 L HN 0.350 nan 8.230 nan 0.000 0.432 14 R N -0.684 119.893 120.500 0.128 0.000 2.091 14 R HA -0.108 4.231 4.340 -0.002 0.000 0.238 14 R C 1.252 177.633 176.300 0.135 0.000 1.136 14 R CA 0.732 56.906 56.100 0.125 0.000 0.959 14 R CB -0.213 30.174 30.300 0.145 0.000 0.856 14 R HN 0.354 nan 8.270 nan 0.000 0.437 18 E N 1.113 121.361 120.200 0.080 0.000 2.097 18 E HA -0.148 4.201 4.350 -0.002 0.000 0.196 18 E C 1.358 177.999 176.600 0.069 0.000 1.000 18 E CA 1.750 58.193 56.400 0.071 0.000 0.804 18 E CB 0.001 29.750 29.700 0.081 0.000 0.740 18 E HN 0.452 nan 8.360 nan 0.000 0.454 19 K N -1.555 118.898 120.400 0.090 0.000 2.358 19 K HA 0.219 4.538 4.320 -0.002 0.000 0.197 19 K C 0.745 177.381 176.600 0.059 0.000 1.025 19 K CA 0.635 56.973 56.287 0.084 0.000 1.104 19 K CB 0.788 33.369 32.500 0.135 0.000 0.855 19 K HN 0.233 nan 8.250 nan 0.000 0.531 20 G N 2.282 111.112 108.800 0.050 0.000 2.198 20 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.257 20 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.257 20 G C -0.397 174.513 174.900 0.016 0.000 1.042 20 G CA -0.018 45.100 45.100 0.030 0.000 0.791 20 G HN 0.224 nan 8.290 nan 0.000 0.502 21 L N 0.166 121.395 121.223 0.011 0.000 2.257 21 L HA 0.575 4.914 4.340 -0.002 0.000 0.290 21 L C 1.191 178.041 176.870 -0.033 0.000 1.044 21 L CA -0.168 54.650 54.840 -0.036 0.000 0.810 21 L CB 0.760 42.749 42.059 -0.117 0.000 1.193 21 L HN 0.279 nan 8.230 nan 0.000 0.425 22 E N 3.468 123.652 120.200 -0.027 0.000 2.230 22 E HA 0.217 4.566 4.350 -0.002 0.000 0.192 22 E C -0.186 176.399 176.600 -0.025 0.000 0.987 22 E CA 0.653 57.042 56.400 -0.017 0.000 0.841 22 E CB 0.397 30.091 29.700 -0.009 0.000 0.783 22 E HN 0.703 nan 8.360 nan 0.000 0.481 23 A N 0.895 123.692 122.820 -0.039 0.000 2.517 23 A HA 0.558 4.877 4.320 -0.002 0.000 0.297 23 A C -1.752 175.799 177.584 -0.054 0.000 1.050 23 A CA -0.642 51.377 52.037 -0.031 0.000 0.694 23 A CB 1.376 20.370 19.000 -0.010 0.000 1.277 23 A HN 0.083 nan 8.150 nan 0.000 0.400 24 L N 2.038 123.232 121.223 -0.049 0.000 2.410 24 L HA 0.820 5.159 4.340 -0.002 0.000 0.270 24 L C -1.693 175.185 176.870 0.013 0.000 0.983 24 L CA -0.629 54.166 54.840 -0.075 0.000 0.822 24 L CB 1.819 43.773 42.059 -0.175 0.000 1.285 24 L HN 0.712 nan 8.230 nan 0.000 0.409 25 L N 6.084 127.343 121.223 0.060 0.000 2.280 25 L HA 0.672 5.011 4.340 -0.002 0.000 0.287 25 L C -1.175 175.762 176.870 0.112 0.000 1.023 25 L CA -0.181 54.725 54.840 0.109 0.000 0.819 25 L CB 1.533 43.691 42.059 0.166 0.000 1.212 25 L HN 0.442 nan 8.230 nan 0.000 0.420 26 V N 4.182 124.156 119.914 0.101 0.000 2.384 26 V HA 0.458 4.577 4.120 -0.002 0.000 0.287 26 V C 0.709 176.850 176.094 0.077 0.000 1.020 26 V CA 0.160 62.515 62.300 0.091 0.000 0.850 26 V CB 1.222 33.114 31.823 0.114 0.000 0.987 26 V HN 0.885 nan 8.190 nan 0.000 0.436 27 T N -0.703 113.873 114.554 0.038 0.000 3.087 27 T HA 0.301 4.650 4.350 -0.002 0.000 0.283 27 T C 0.246 175.019 174.700 0.121 0.000 0.956 27 T CA 0.005 62.112 62.100 0.012 0.000 0.894 27 T CB -0.268 68.508 68.868 -0.153 0.000 1.160 27 T HN 0.618 nan 8.240 nan 0.000 0.532 28 H N 0.801 119.860 119.070 -0.017 0.000 2.459 28 H HA 0.406 4.962 4.556 -0.000 0.000 0.332 28 H C 0.739 176.083 175.328 0.025 0.000 1.094 28 H CA -1.042 54.998 56.048 -0.012 0.000 1.224 28 H CB 2.305 32.063 29.762 -0.006 0.000 1.449 28 H HN -0.043 nan 8.280 nan 0.000 0.484 29 L N 2.970 124.241 121.223 0.079 0.000 2.042 29 L HA -0.186 4.153 4.340 -0.002 0.000 0.210 29 L C 2.014 178.955 176.870 0.118 0.000 1.076 29 L CA 1.966 56.844 54.840 0.063 0.000 0.749 29 L CB -0.648 41.394 42.059 -0.028 0.000 0.893 29 L HN 0.648 nan 8.230 nan 0.000 0.432 30 T N 0.054 114.665 114.554 0.096 0.000 2.759 30 T HA -0.138 4.211 4.350 -0.002 0.000 0.269 30 T C 1.647 176.475 174.700 0.213 0.000 1.042 30 T CA 1.638 63.821 62.100 0.138 0.000 1.140 30 T CB -0.323 68.594 68.868 0.082 0.000 0.864 30 T HN 0.427 nan 8.240 nan 0.000 0.455 31 N N 0.915 119.726 118.700 0.186 0.000 2.336 31 N HA -0.007 4.732 4.740 -0.002 0.000 0.177 31 N C 2.302 177.951 175.510 0.231 0.000 1.018 31 N CA 1.228 54.401 53.050 0.204 0.000 0.878 31 N CB -0.351 38.232 38.487 0.159 0.000 0.997 31 N HN 0.520 nan 8.380 nan 0.000 0.433 32 S N 0.398 116.211 115.700 0.189 0.000 2.368 32 S HA -0.155 4.314 4.470 -0.002 0.000 0.224 32 S C 2.068 176.759 174.600 0.152 0.000 1.029 32 S CA 0.528 58.812 58.200 0.140 0.000 0.988 32 S CB -0.906 62.363 63.200 0.114 0.000 0.838 32 S HN 0.363 nan 8.310 nan 0.000 0.462 33 Y N 1.528 121.877 120.300 0.082 0.000 2.165 33 Y HA -0.207 4.341 4.550 -0.002 0.000 0.286 33 Y C 2.333 178.289 175.900 0.094 0.000 1.155 33 Y CA 1.483 59.623 58.100 0.065 0.000 1.164 33 Y CB -0.976 37.509 38.460 0.042 0.000 0.978 33 Y HN 0.323 nan 8.280 nan 0.000 0.513 34 Y N 0.125 120.427 120.300 0.004 0.000 2.151 34 Y HA -0.281 4.267 4.550 -0.002 0.000 0.284 34 Y C 1.883 177.741 175.900 -0.071 0.000 1.166 34 Y CA 2.195 60.264 58.100 -0.051 0.000 1.163 34 Y CB -0.432 38.058 38.460 0.050 0.000 0.974 34 Y HN 0.198 nan 8.280 nan 0.000 0.511 35 L N -1.349 119.851 121.223 -0.037 0.000 2.416 35 L HA 0.017 4.356 4.340 -0.002 0.000 0.216 35 L C 1.995 178.790 176.870 -0.126 0.000 1.098 35 L CA 1.288 56.096 54.840 -0.052 0.000 0.840 35 L CB -0.187 41.956 42.059 0.140 0.000 0.981 35 L HN 0.323 nan 8.230 nan 0.000 0.462 36 T N -5.728 108.683 114.554 -0.238 0.000 2.959 36 T HA 0.238 4.587 4.350 -0.002 0.000 0.254 36 T C 1.492 176.071 174.700 -0.201 0.000 1.003 36 T CA 0.527 62.420 62.100 -0.345 0.000 0.950 36 T CB 0.908 69.465 68.868 -0.519 0.000 1.090 36 T HN 0.271 nan 8.240 nan 0.000 0.503 37 G N 1.465 110.081 108.800 -0.307 0.000 2.175 37 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.265 37 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.265 37 G C -0.140 174.796 174.900 0.060 0.000 0.979 37 G CA 0.305 45.207 45.100 -0.330 0.000 0.663 37 G HN 0.708 nan 8.290 nan 0.000 0.533 38 F N 2.422 122.363 119.950 -0.016 0.000 2.411 38 F HA 0.542 5.068 4.527 -0.002 0.000 0.355 38 F C 1.458 177.362 175.800 0.173 0.000 1.117 38 F CA -0.091 57.936 58.000 0.046 0.000 1.139 38 F CB 1.332 40.274 39.000 -0.097 0.000 1.120 38 F HN 0.158 nan 8.300 nan 0.000 0.493 39 S N 3.127 118.613 115.700 -0.357 0.000 2.528 39 S HA 0.206 4.675 4.470 -0.002 0.000 0.219 39 S C 1.033 175.313 174.600 -0.534 0.000 0.985 39 S CA 0.117 58.097 58.200 -0.365 0.000 0.914 39 S CB -0.544 62.459 63.200 -0.329 0.000 0.776 39 S HN 0.768 nan 8.310 nan 0.000 0.526 40 G N 1.715 109.848 108.800 -1.112 0.000 2.406 40 G HA2 0.367 4.326 3.960 -0.002 0.000 0.251 40 G HA3 0.367 4.326 3.960 -0.002 0.000 0.251 40 G C 0.871 175.527 174.900 -0.406 0.000 1.271 40 G CA 0.090 44.630 45.100 -0.932 0.000 0.859 40 G HN 0.391 nan 8.290 nan 0.000 0.540 41 T N -0.639 113.808 114.554 -0.179 0.000 3.035 41 T HA 0.170 4.519 4.350 -0.002 0.000 0.268 41 T C 1.363 176.065 174.700 0.005 0.000 1.109 41 T CA 0.785 62.853 62.100 -0.054 0.000 1.119 41 T CB 0.154 69.010 68.868 -0.019 0.000 0.900 41 T HN 0.762 nan 8.240 nan 0.000 0.503 42 A N 1.317 124.138 122.820 0.001 0.000 2.807 42 A HA 0.736 5.055 4.320 -0.002 0.000 0.307 42 A C 0.367 177.994 177.584 0.071 0.000 1.532 42 A CA -0.406 51.681 52.037 0.085 0.000 1.215 42 A CB -0.947 18.184 19.000 0.219 0.000 1.127 42 A HN 0.804 nan 8.150 nan 0.000 0.543 43 A N 2.253 125.112 122.820 0.065 0.000 2.476 43 A HA 0.651 4.970 4.320 -0.002 0.000 0.280 43 A C -0.292 177.312 177.584 0.033 0.000 1.081 43 A CA -0.320 51.735 52.037 0.030 0.000 0.753 43 A CB 0.838 19.914 19.000 0.127 0.000 1.248 43 A HN 0.450 nan 8.150 nan 0.000 0.424 44 T N 2.283 116.850 114.554 0.023 0.000 2.809 44 T HA 0.508 4.857 4.350 -0.002 0.000 0.296 44 T C -0.395 174.331 174.700 0.044 0.000 1.015 44 T CA -0.281 61.853 62.100 0.056 0.000 0.954 44 T CB 1.066 69.986 68.868 0.088 0.000 0.950 44 T HN 0.456 nan 8.240 nan 0.000 0.450 45 V N 4.726 124.678 119.914 0.063 0.000 2.435 45 V HA 0.578 4.697 4.120 -0.002 0.000 0.290 45 V C -0.426 175.738 176.094 0.116 0.000 1.030 45 V CA -0.840 61.516 62.300 0.094 0.000 0.881 45 V CB 1.633 33.510 31.823 0.091 0.000 0.983 45 V HN 0.685 nan 8.190 nan 0.000 0.445 46 L N 6.725 128.025 121.223 0.128 0.000 2.356 46 L HA 0.672 5.011 4.340 -0.002 0.000 0.277 46 L C -0.963 175.962 176.870 0.093 0.000 0.996 46 L CA 0.027 54.922 54.840 0.092 0.000 0.822 46 L CB 1.376 43.471 42.059 0.059 0.000 1.256 46 L HN 0.405 nan 8.230 nan 0.000 0.413 47 I N 4.206 124.817 120.570 0.068 0.000 2.433 47 I HA 0.612 4.781 4.170 -0.002 0.000 0.292 47 I C 0.282 176.400 176.117 0.002 0.000 1.001 47 I CA -0.195 61.126 61.300 0.035 0.000 1.119 47 I CB 1.667 39.705 38.000 0.063 0.000 1.289 47 I HN 0.791 nan 8.210 nan 0.000 0.438 48 T N 1.112 115.655 114.554 -0.018 0.000 2.804 48 T HA 0.640 4.989 4.350 -0.002 0.000 0.290 48 T C 1.000 175.687 174.700 -0.022 0.000 1.099 48 T CA -0.095 61.994 62.100 -0.018 0.000 1.011 48 T CB 1.732 70.589 68.868 -0.017 0.000 1.291 48 T HN 0.492 nan 8.240 nan 0.000 0.523 49 A N 0.187 122.998 122.820 -0.014 0.000 2.032 49 A HA -0.044 4.275 4.320 -0.002 0.000 0.221 49 A C 2.160 179.728 177.584 -0.027 0.000 1.165 49 A CA 2.147 54.177 52.037 -0.012 0.000 0.645 49 A CB -0.809 18.188 19.000 -0.005 0.000 0.807 49 A HN 0.870 nan 8.150 nan 0.000 0.453 50 K N -1.748 118.632 120.400 -0.033 0.000 2.329 50 K HA 0.085 4.404 4.320 -0.002 0.000 0.198 50 K C 0.249 176.812 176.600 -0.062 0.000 1.085 50 K CA -0.206 56.057 56.287 -0.041 0.000 0.961 50 K CB 0.311 32.794 32.500 -0.029 0.000 0.971 50 K HN 0.221 nan 8.250 nan 0.000 0.502 51 R N 1.349 121.812 120.500 -0.062 0.000 2.428 51 R HA 0.290 4.629 4.340 -0.002 0.000 0.294 51 R C -0.774 175.447 176.300 -0.132 0.000 1.000 51 R CA -0.551 55.502 56.100 -0.078 0.000 0.960 51 R CB 1.506 31.782 30.300 -0.041 0.000 1.076 51 R HN 0.010 nan 8.270 nan 0.000 0.475 52 R N 0.874 121.248 120.500 -0.209 0.000 2.545 52 R HA 0.346 4.685 4.340 -0.002 0.000 0.289 52 R C -1.023 175.186 176.300 -0.150 0.000 1.327 52 R CA -0.357 55.483 56.100 -0.433 0.000 1.040 52 R CB 1.683 31.388 30.300 -0.992 0.000 1.176 52 R HN 0.244 nan 8.270 nan 0.000 0.518 53 V N 3.551 123.542 119.914 0.129 0.000 2.555 53 V HA 0.493 4.612 4.120 -0.002 0.000 0.302 53 V C -1.049 175.203 176.094 0.264 0.000 1.038 53 V CA -0.953 61.453 62.300 0.177 0.000 0.887 53 V CB 2.048 33.917 31.823 0.077 0.000 0.991 53 V HN 0.442 nan 8.190 nan 0.000 0.434 54 L N 6.841 128.158 121.223 0.158 0.000 2.319 54 L HA 0.661 5.000 4.340 -0.002 0.000 0.281 54 L C -0.671 176.153 176.870 -0.077 0.000 1.005 54 L CA 0.065 54.882 54.840 -0.039 0.000 0.828 54 L CB 1.116 43.022 42.059 -0.254 0.000 1.227 54 L HN 0.540 nan 8.230 nan 0.000 0.415 55 I N 4.537 125.076 120.570 -0.052 0.000 2.359 55 I HA 0.577 4.746 4.170 -0.002 0.000 0.294 55 I C 0.382 176.471 176.117 -0.045 0.000 0.987 55 I CA -0.116 61.166 61.300 -0.030 0.000 1.225 55 I CB 1.776 39.784 38.000 0.013 0.000 1.366 55 I HN 0.668 nan 8.210 nan 0.000 0.466 56 T N 3.200 117.740 114.554 -0.023 0.000 2.754 56 T HA 0.421 4.770 4.350 -0.002 0.000 0.296 56 T C -1.652 173.110 174.700 0.105 0.000 1.205 56 T CA -0.604 61.513 62.100 0.030 0.000 1.009 56 T CB 1.605 70.451 68.868 -0.035 0.000 1.368 56 T HN 0.739 nan 8.240 nan 0.000 0.509 57 D N -0.691 119.829 120.400 0.200 0.000 2.506 57 D HA 0.434 5.073 4.640 -0.002 0.000 0.254 57 D C 1.405 177.796 176.300 0.152 0.000 1.089 57 D CA -0.023 54.070 54.000 0.154 0.000 1.050 57 D CB 0.648 41.533 40.800 0.141 0.000 1.221 57 D HN 0.411 nan 8.370 nan 0.000 0.589 58 S N -0.548 115.203 115.700 0.085 0.000 2.440 58 S HA -0.236 4.233 4.470 -0.002 0.000 0.238 58 S C 1.621 176.237 174.600 0.026 0.000 1.010 58 S CA 0.559 58.792 58.200 0.055 0.000 0.972 58 S CB -0.566 62.651 63.200 0.029 0.000 0.774 58 S HN 0.482 nan 8.310 nan 0.000 0.501 59 R N -0.479 120.009 120.500 -0.020 0.000 2.152 59 R HA -0.032 4.307 4.340 -0.002 0.000 0.232 59 R C 1.106 177.273 176.300 -0.222 0.000 1.117 59 R CA 1.696 57.679 56.100 -0.195 0.000 0.981 59 R CB -0.289 29.768 30.300 -0.404 0.000 0.870 59 R HN 0.577 nan 8.270 nan 0.000 0.451 60 Y N -1.667 118.703 120.300 0.116 0.000 2.426 60 Y HA 0.157 4.706 4.550 -0.002 0.000 0.249 60 Y C 2.091 178.078 175.900 0.145 0.000 1.103 60 Y CA 0.029 58.244 58.100 0.191 0.000 1.256 60 Y CB 0.290 38.973 38.460 0.372 0.000 1.208 60 Y HN -0.095 nan 8.280 nan 0.000 0.519 61 T N 1.031 115.714 114.554 0.215 0.000 2.635 61 T HA -0.242 4.107 4.350 -0.002 0.000 0.267 61 T C 2.027 176.789 174.700 0.104 0.000 1.040 61 T CA 1.807 63.979 62.100 0.119 0.000 1.156 61 T CB -0.532 68.380 68.868 0.075 0.000 0.863 61 T HN 0.233 nan 8.240 nan 0.000 0.430 62 L N 0.074 121.357 121.223 0.100 0.000 2.017 62 L HA -0.078 4.261 4.340 -0.002 0.000 0.208 62 L C 2.456 179.390 176.870 0.106 0.000 1.073 62 L CA 0.941 55.830 54.840 0.082 0.000 0.745 62 L CB -0.456 41.639 42.059 0.061 0.000 0.894 62 L HN 0.228 nan 8.230 nan 0.000 0.432 63 L N -0.226 121.091 121.223 0.157 0.000 2.056 63 L HA -0.080 4.259 4.340 -0.002 0.000 0.207 63 L C 2.565 179.563 176.870 0.214 0.000 1.078 63 L CA 1.950 56.902 54.840 0.186 0.000 0.749 63 L CB -0.734 41.472 42.059 0.246 0.000 0.901 63 L HN 0.124 nan 8.230 nan 0.000 0.433 64 A N -0.354 122.611 122.820 0.241 0.000 1.908 64 A HA -0.238 4.081 4.320 -0.002 0.000 0.218 64 A C 2.324 179.934 177.584 0.042 0.000 1.181 64 A CA 2.038 54.131 52.037 0.093 0.000 0.627 64 A CB -0.541 18.333 19.000 -0.210 0.000 0.818 64 A HN 0.538 nan 8.150 nan 0.000 0.445 65 K N -0.461 119.968 120.400 0.048 0.000 2.148 65 K HA 0.031 4.351 4.320 -0.002 0.000 0.204 65 K C 2.120 178.753 176.600 0.054 0.000 1.050 65 K CA 0.946 57.258 56.287 0.041 0.000 0.942 65 K CB -0.217 32.305 32.500 0.037 0.000 0.724 65 K HN 0.451 nan 8.250 nan 0.000 0.446 66 A N 0.924 123.785 122.820 0.069 0.000 2.016 66 A HA -0.075 4.244 4.320 -0.002 0.000 0.217 66 A C 2.011 179.638 177.584 0.071 0.000 1.162 66 A CA 1.602 53.678 52.037 0.065 0.000 0.662 66 A CB -0.098 18.941 19.000 0.066 0.000 0.812 66 A HN 0.327 nan 8.150 nan 0.000 0.450 67 S N -1.881 113.874 115.700 0.092 0.000 2.520 67 S HA 0.283 4.752 4.470 -0.002 0.000 0.219 67 S C 0.081 174.736 174.600 0.091 0.000 1.028 67 S CA 0.063 58.322 58.200 0.098 0.000 0.921 67 S CB 0.059 63.336 63.200 0.129 0.000 0.844 67 S HN 0.064 nan 8.310 nan 0.000 0.495 68 V N 3.553 123.513 119.914 0.077 0.000 2.350 68 V HA 0.385 4.504 4.120 -0.002 0.000 0.276 68 V C -0.201 175.953 176.094 0.101 0.000 1.028 68 V CA -0.633 61.702 62.300 0.059 0.000 0.860 68 V CB 1.184 32.987 31.823 -0.032 0.000 0.990 68 V HN 0.372 nan 8.190 nan 0.000 0.453 69 E N 3.375 123.645 120.200 0.116 0.000 2.289 69 E HA 0.395 4.744 4.350 -0.002 0.000 0.278 69 E C 1.163 177.878 176.600 0.193 0.000 1.032 69 E CA 0.626 57.100 56.400 0.122 0.000 0.854 69 E CB 1.424 31.177 29.700 0.088 0.000 1.046 69 E HN 1.019 nan 8.360 nan 0.000 0.409 70 G N 3.136 112.007 108.800 0.119 0.000 2.159 70 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.256 70 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.256 70 G C -0.170 174.690 174.900 -0.067 0.000 0.977 70 G CA -0.153 44.963 45.100 0.026 0.000 0.652 70 G HN 0.432 nan 8.290 nan 0.000 0.531 71 F N 1.160 121.097 119.950 -0.021 0.000 2.495 71 F HA 0.466 4.991 4.527 -0.003 0.000 0.327 71 F C 0.127 175.906 175.800 -0.035 0.000 1.103 71 F CA -0.989 56.992 58.000 -0.031 0.000 0.949 71 F CB 1.522 40.493 39.000 -0.049 0.000 1.142 71 F HN -0.110 nan 8.300 nan 0.000 0.457 72 D N 3.949 124.404 120.400 0.092 0.000 2.308 72 D HA 0.236 4.875 4.640 -0.002 0.000 0.251 72 D C -0.176 176.163 176.300 0.063 0.000 1.127 72 D CA 0.090 54.123 54.000 0.055 0.000 0.876 72 D CB 1.468 42.279 40.800 0.019 0.000 1.176 72 D HN 0.086 nan 8.370 nan 0.000 0.446 73 I N 3.396 123.984 120.570 0.030 0.000 2.336 73 I HA 0.353 4.522 4.170 -0.002 0.000 0.292 73 I C 0.495 176.610 176.117 -0.003 0.000 0.991 73 I CA -0.513 60.782 61.300 -0.008 0.000 1.227 73 I CB 0.735 38.718 38.000 -0.028 0.000 1.366 73 I HN 0.164 nan 8.210 nan 0.000 0.466 74 I N 4.965 125.530 120.570 -0.008 0.000 2.509 74 I HA 0.315 4.484 4.170 -0.002 0.000 0.293 74 I C 0.196 176.315 176.117 0.004 0.000 1.020 74 I CA -0.719 60.583 61.300 0.003 0.000 1.088 74 I CB 2.430 40.435 38.000 0.008 0.000 1.267 74 I HN 0.552 nan 8.210 nan 0.000 0.430 75 E N 4.801 125.010 120.200 0.015 0.000 2.174 75 E HA 0.527 4.876 4.350 -0.002 0.000 0.282 75 E C -1.119 175.498 176.600 0.028 0.000 0.992 75 E CA -0.169 56.247 56.400 0.028 0.000 0.803 75 E CB 1.294 31.014 29.700 0.033 0.000 1.090 75 E HN 0.554 nan 8.360 nan 0.000 0.396 76 S N 3.481 119.203 115.700 0.036 0.000 2.542 76 S HA 0.279 4.748 4.470 -0.002 0.000 0.276 76 S C -0.054 174.572 174.600 0.045 0.000 1.148 76 S CA -0.738 57.482 58.200 0.033 0.000 0.886 76 S CB 1.089 64.303 63.200 0.025 0.000 1.109 76 S HN 0.588 nan 8.310 nan 0.000 0.458 77 R N 1.578 122.102 120.500 0.040 0.000 2.297 77 R HA 0.121 4.460 4.340 -0.002 0.000 0.197 77 R C 0.588 176.913 176.300 0.041 0.000 0.943 77 R CA 0.839 56.967 56.100 0.046 0.000 1.038 77 R CB -0.253 30.070 30.300 0.038 0.000 0.957 77 R HN 0.772 nan 8.270 nan 0.000 0.484 78 T N -1.466 113.106 114.554 0.029 0.000 3.401 78 T HA 0.270 4.619 4.350 -0.002 0.000 0.341 78 T C -1.980 172.731 174.700 0.018 0.000 1.674 78 T CA -1.619 60.492 62.100 0.019 0.000 1.600 78 T CB 1.686 70.553 68.868 -0.001 0.000 0.974 78 T HN -0.118 nan 8.240 nan 0.000 0.672 79 P HA -0.029 nan 4.420 nan 0.000 0.220 79 P C 1.536 178.850 177.300 0.022 0.000 1.148 79 P CA 0.529 63.654 63.100 0.042 0.000 0.803 79 P CB 0.215 31.959 31.700 0.074 0.000 0.782 80 L N -0.367 120.854 121.223 -0.003 0.000 2.201 80 L HA -0.094 4.245 4.340 -0.002 0.000 0.212 80 L C 2.820 179.652 176.870 -0.063 0.000 1.105 80 L CA 1.305 56.110 54.840 -0.059 0.000 0.775 80 L CB -0.763 41.199 42.059 -0.162 0.000 0.913 80 L HN -0.008 nan 8.230 nan 0.000 0.440 81 K N 0.290 120.661 120.400 -0.049 0.000 2.057 81 K HA -0.143 4.176 4.320 -0.002 0.000 0.207 81 K C 1.996 178.580 176.600 -0.028 0.000 1.049 81 K CA 1.232 57.493 56.287 -0.042 0.000 0.931 81 K CB 0.046 32.526 32.500 -0.033 0.000 0.714 81 K HN 0.042 nan 8.250 nan 0.000 0.440 82 V N 0.640 120.546 119.914 -0.014 0.000 2.295 82 V HA -0.239 3.880 4.120 -0.002 0.000 0.246 82 V C 2.301 178.390 176.094 -0.008 0.000 1.049 82 V CA 1.606 63.902 62.300 -0.006 0.000 1.024 82 V CB -0.256 31.571 31.823 0.005 0.000 0.648 82 V HN 0.170 nan 8.190 nan 0.000 0.447 83 V N 0.464 120.374 119.914 -0.007 0.000 2.255 83 V HA -0.312 3.807 4.120 -0.002 0.000 0.247 83 V C 2.765 178.845 176.094 -0.024 0.000 1.051 83 V CA 2.199 64.494 62.300 -0.008 0.000 1.018 83 V CB -1.296 30.525 31.823 -0.003 0.000 0.641 83 V HN 0.569 nan 8.190 nan 0.000 0.445 84 A N -0.303 122.492 122.820 -0.040 0.000 1.917 84 A HA -0.303 4.016 4.320 -0.002 0.000 0.219 84 A C 2.156 179.721 177.584 -0.032 0.000 1.182 84 A CA 2.251 54.260 52.037 -0.045 0.000 0.633 84 A CB -0.539 18.425 19.000 -0.059 0.000 0.819 84 A HN 0.678 nan 8.150 nan 0.000 0.448 85 E N -0.148 120.037 120.200 -0.025 0.000 2.072 85 E HA -0.127 4.222 4.350 -0.002 0.000 0.191 85 E C 1.979 178.570 176.600 -0.015 0.000 0.985 85 E CA 1.173 57.561 56.400 -0.019 0.000 0.801 85 E CB -0.332 29.359 29.700 -0.015 0.000 0.750 85 E HN 0.659 nan 8.360 nan 0.000 0.452 86 L N 0.754 121.970 121.223 -0.012 0.000 2.012 86 L HA -0.218 4.121 4.340 -0.002 0.000 0.210 86 L C 2.517 179.380 176.870 -0.012 0.000 1.073 86 L CA 1.038 55.872 54.840 -0.009 0.000 0.748 86 L CB -0.608 41.449 42.059 -0.004 0.000 0.891 86 L HN 0.166 nan 8.230 nan 0.000 0.431 87 L N -0.319 120.896 121.223 -0.014 0.000 2.012 87 L HA -0.226 4.113 4.340 -0.002 0.000 0.210 87 L C 2.689 179.549 176.870 -0.016 0.000 1.073 87 L CA 1.290 56.121 54.840 -0.015 0.000 0.748 87 L CB -0.559 41.489 42.059 -0.019 0.000 0.891 87 L HN 0.277 nan 8.230 nan 0.000 0.431 88 E N 0.831 121.020 120.200 -0.019 0.000 2.058 88 E HA -0.248 4.101 4.350 -0.002 0.000 0.194 88 E C 2.123 178.714 176.600 -0.014 0.000 0.997 88 E CA 1.762 58.152 56.400 -0.018 0.000 0.801 88 E CB -0.214 29.474 29.700 -0.020 0.000 0.746 88 E HN 0.360 nan 8.360 nan 0.000 0.450 89 A N 0.444 123.256 122.820 -0.013 0.000 1.948 89 A HA -0.195 4.124 4.320 -0.002 0.000 0.220 89 A C 1.551 179.128 177.584 -0.011 0.000 1.177 89 A CA 2.065 54.095 52.037 -0.012 0.000 0.636 89 A CB -0.486 18.508 19.000 -0.011 0.000 0.815 89 A HN 0.321 nan 8.150 nan 0.000 0.449 90 D N -1.070 119.323 120.400 -0.011 0.000 2.369 90 D HA 0.104 4.743 4.640 -0.002 0.000 0.211 90 D C -0.069 176.225 176.300 -0.010 0.000 1.077 90 D CA 0.172 54.165 54.000 -0.011 0.000 0.842 90 D CB 0.191 40.985 40.800 -0.011 0.000 0.947 90 D HN 0.232 nan 8.370 nan 0.000 0.509 91 Q N 0.127 119.921 119.800 -0.010 0.000 2.451 91 Q HA -0.187 4.152 4.340 -0.002 0.000 0.305 91 Q C -0.421 175.574 176.000 -0.009 0.000 1.345 91 Q CA 0.579 56.376 55.803 -0.010 0.000 0.854 91 Q CB -1.846 26.887 28.738 -0.008 0.000 1.162 91 Q HN 0.476 nan 8.270 nan 0.000 0.440 92 I N 1.095 121.660 120.570 -0.009 0.000 2.336 92 I HA 0.121 4.290 4.170 -0.002 0.000 0.292 92 I C 0.998 177.110 176.117 -0.009 0.000 0.991 92 I CA -0.255 61.040 61.300 -0.008 0.000 1.227 92 I CB 1.263 39.259 38.000 -0.008 0.000 1.366 92 I HN 0.018 nan 8.210 nan 0.000 0.466 93 D N 3.967 124.364 120.400 -0.006 0.000 2.462 93 D HA 0.110 4.749 4.640 -0.002 0.000 0.221 93 D C -0.250 176.050 176.300 0.001 0.000 1.173 93 D CA -0.142 53.854 54.000 -0.006 0.000 0.831 93 D CB 0.392 41.189 40.800 -0.005 0.000 1.001 93 D HN 0.300 nan 8.370 nan 0.000 0.499 94 C N 0.701 120.004 119.300 0.005 0.000 2.608 94 C HA 0.777 5.236 4.460 -0.002 0.000 0.325 94 C C -1.929 173.074 174.990 0.022 0.000 1.147 94 C CA -0.887 58.142 59.018 0.018 0.000 1.359 94 C CB 0.349 28.099 27.740 0.016 0.000 1.912 94 C HN 0.377 nan 8.230 nan 0.000 0.466 95 L N 5.271 126.524 121.223 0.050 0.000 2.438 95 L HA 0.813 5.152 4.340 -0.002 0.000 0.270 95 L C 0.194 177.144 176.870 0.132 0.000 0.972 95 L CA 0.291 55.169 54.840 0.065 0.000 0.831 95 L CB 1.817 43.912 42.059 0.060 0.000 1.273 95 L HN 0.936 nan 8.230 nan 0.000 0.405 96 G N 3.659 112.494 108.800 0.058 0.000 2.415 96 G HA2 0.521 4.480 3.960 -0.002 0.000 0.269 96 G HA3 0.521 4.480 3.960 -0.002 0.000 0.269 96 G C -0.953 174.035 174.900 0.146 0.000 1.209 96 G CA -0.196 44.914 45.100 0.016 0.000 0.835 96 G HN 0.744 nan 8.290 nan 0.000 0.534 97 F N -1.148 118.785 119.950 -0.030 0.000 2.715 97 F HA 0.674 5.199 4.527 -0.003 0.000 0.318 97 F C -0.429 175.365 175.800 -0.010 0.000 1.141 97 F CA -1.511 56.490 58.000 0.002 0.000 0.950 97 F CB 1.254 40.303 39.000 0.080 0.000 1.374 97 F HN 0.381 nan 8.300 nan 0.000 0.477 98 E N 1.273 121.485 120.200 0.021 0.000 2.229 98 E HA 0.079 4.428 4.350 -0.002 0.000 0.283 98 E C -0.245 176.245 176.600 -0.183 0.000 1.030 98 E CA -0.128 56.189 56.400 -0.138 0.000 0.836 98 E CB 1.029 30.646 29.700 -0.137 0.000 1.068 98 E HN 0.676 nan 8.360 nan 0.000 0.401 99 D N 3.016 123.262 120.400 -0.258 0.000 2.378 99 D HA -0.180 4.459 4.640 -0.002 0.000 0.222 99 D C 0.813 177.094 176.300 -0.031 0.000 0.980 99 D CA 0.753 54.648 54.000 -0.173 0.000 0.907 99 D CB 0.224 40.919 40.800 -0.174 0.000 0.899 99 D HN 0.228 nan 8.370 nan 0.000 0.527 100 Q N 0.479 120.244 119.800 -0.060 0.000 2.403 100 Q HA 0.109 4.448 4.340 -0.002 0.000 0.203 100 Q C 0.849 176.854 176.000 0.009 0.000 0.932 100 Q CA -0.053 55.752 55.803 0.003 0.000 0.945 100 Q CB 0.151 28.928 28.738 0.065 0.000 1.045 100 Q HN 0.515 nan 8.270 nan 0.000 0.511 101 V N 0.024 119.931 119.914 -0.012 0.000 2.999 101 V HA 0.210 4.329 4.120 -0.002 0.000 0.307 101 V C 0.625 176.848 176.094 0.216 0.000 1.084 101 V CA -0.650 61.705 62.300 0.091 0.000 1.155 101 V CB 0.678 32.649 31.823 0.247 0.000 0.975 101 V HN 0.262 nan 8.190 nan 0.000 0.490 102 S N 3.096 118.937 115.700 0.236 0.000 2.603 102 S HA 0.301 4.770 4.470 -0.002 0.000 0.268 102 S C 0.497 175.276 174.600 0.298 0.000 1.317 102 S CA 0.119 58.470 58.200 0.251 0.000 1.012 102 S CB 0.595 63.929 63.200 0.224 0.000 0.926 102 S HN 0.942 nan 8.310 nan 0.000 0.539 103 F N 1.902 121.954 119.950 0.170 0.000 2.161 103 F HA -0.086 4.437 4.527 -0.006 0.000 0.300 103 F C 2.774 178.696 175.800 0.203 0.000 1.089 103 F CA 1.918 60.023 58.000 0.176 0.000 1.282 103 F CB -0.795 38.270 39.000 0.107 0.000 1.010 103 F HN 0.735 nan 8.300 nan 0.000 0.485 104 S N -0.233 115.584 115.700 0.195 0.000 2.365 104 S HA -0.311 4.158 4.470 -0.002 0.000 0.225 104 S C 2.107 176.719 174.600 0.020 0.000 1.039 104 S CA 1.803 60.062 58.200 0.099 0.000 1.033 104 S CB -0.957 62.337 63.200 0.156 0.000 0.887 104 S HN 0.487 nan 8.310 nan 0.000 0.447 105 F N 0.783 120.720 119.950 -0.022 0.000 2.146 105 F HA -0.040 4.490 4.527 0.004 0.000 0.298 105 F C 2.023 177.741 175.800 -0.137 0.000 1.096 105 F CA 1.675 59.646 58.000 -0.049 0.000 1.275 105 F CB -0.796 38.213 39.000 0.015 0.000 1.008 105 F HN 0.391 nan 8.300 nan 0.000 0.480 106 Y N 1.313 121.474 120.300 -0.232 0.000 2.151 106 Y HA -0.318 4.230 4.550 -0.004 0.000 0.284 106 Y C 2.448 178.009 175.900 -0.566 0.000 1.166 106 Y CA 2.324 60.138 58.100 -0.477 0.000 1.163 106 Y CB -0.660 37.541 38.460 -0.432 0.000 0.974 106 Y HN 0.223 nan 8.280 nan 0.000 0.511 107 Q N 0.343 119.804 119.800 -0.565 0.000 2.119 107 Q HA -0.041 4.298 4.340 -0.002 0.000 0.201 107 Q C 1.375 177.110 176.000 -0.442 0.000 0.972 107 Q CA 0.567 56.066 55.803 -0.507 0.000 0.847 107 Q CB -0.335 28.211 28.738 -0.320 0.000 0.903 107 Q HN 0.501 nan 8.270 nan 0.000 0.433 111 A N 1.432 124.076 122.820 -0.293 0.000 1.883 111 A HA -0.208 4.111 4.320 -0.002 0.000 0.217 111 A C 1.774 179.251 177.584 -0.178 0.000 1.186 111 A CA 1.770 53.684 52.037 -0.203 0.000 0.624 111 A CB -0.207 18.679 19.000 -0.190 0.000 0.822 111 A HN 0.238 nan 8.150 nan 0.000 0.444 112 E N -0.861 119.213 120.200 -0.209 0.000 2.340 112 E HA 0.140 4.489 4.350 -0.002 0.000 0.194 112 E C 0.463 176.973 176.600 -0.150 0.000 0.996 112 E CA 0.350 56.651 56.400 -0.165 0.000 0.869 112 E CB 0.114 29.709 29.700 -0.173 0.000 0.835 112 E HN 0.603 nan 8.360 nan 0.000 0.493 113 L N 1.281 122.395 121.223 -0.182 0.000 3.100 113 L HA 0.233 4.572 4.340 -0.002 0.000 0.259 113 L C 0.486 177.277 176.870 -0.131 0.000 1.316 113 L CA -0.416 54.333 54.840 -0.152 0.000 0.992 113 L CB 0.792 42.744 42.059 -0.178 0.000 1.390 113 L HN -0.171 nan 8.230 nan 0.000 0.550 114 S N 0.284 115.917 115.700 -0.111 0.000 2.558 114 S HA 0.311 4.780 4.470 -0.002 0.000 0.288 114 S C 1.427 175.987 174.600 -0.067 0.000 1.318 114 S CA 1.033 59.179 58.200 -0.089 0.000 1.056 114 S CB 0.666 63.822 63.200 -0.074 0.000 0.853 114 S HN 0.827 nan 8.310 nan 0.000 0.505 115 G N 3.319 112.086 108.800 -0.056 0.000 2.205 115 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.261 115 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.261 115 G C 0.102 174.981 174.900 -0.034 0.000 0.980 115 G CA 0.284 45.361 45.100 -0.038 0.000 0.632 115 G HN 0.666 nan 8.290 nan 0.000 0.533 116 I N 1.996 122.538 120.570 -0.047 0.000 2.359 116 I HA 0.364 4.533 4.170 -0.002 0.000 0.294 116 I C 0.555 176.658 176.117 -0.023 0.000 0.987 116 I CA -0.393 60.886 61.300 -0.035 0.000 1.225 116 I CB 1.068 39.038 38.000 -0.050 0.000 1.366 116 I HN -0.048 nan 8.210 nan 0.000 0.466 117 T N 7.463 122.022 114.554 0.009 0.000 2.794 117 T HA 0.438 4.787 4.350 -0.002 0.000 0.296 117 T C 0.284 175.034 174.700 0.083 0.000 0.949 117 T CA -0.254 61.871 62.100 0.043 0.000 1.101 117 T CB 0.352 69.247 68.868 0.045 0.000 0.905 117 T HN 0.260 nan 8.240 nan 0.000 0.516 118 L N 4.891 126.200 121.223 0.144 0.000 2.280 118 L HA 0.504 4.843 4.340 -0.002 0.000 0.287 118 L C -0.345 176.798 176.870 0.456 0.000 1.023 118 L CA -0.674 54.336 54.840 0.283 0.000 0.819 118 L CB 0.828 42.984 42.059 0.163 0.000 1.212 118 L HN 0.392 nan 8.230 nan 0.000 0.420 119 L N 3.821 125.279 121.223 0.391 0.000 2.318 119 L HA 0.576 4.915 4.340 -0.002 0.000 0.277 119 L C 0.390 177.153 176.870 -0.178 0.000 1.008 119 L CA -0.465 54.463 54.840 0.147 0.000 0.846 119 L CB 1.703 43.796 42.059 0.057 0.000 1.220 119 L HN 0.680 nan 8.230 nan 0.000 0.423 120 A N 3.971 126.525 122.820 -0.443 0.000 2.401 120 A HA 0.563 4.882 4.320 -0.002 0.000 0.259 120 A C -0.271 177.040 177.584 -0.454 0.000 1.103 120 A CA -0.335 51.125 52.037 -0.963 0.000 0.789 120 A CB 0.500 19.066 19.000 -0.724 0.000 1.035 120 A HN 0.638 nan 8.150 nan 0.000 0.491 121 Q N 0.744 120.298 119.800 -0.410 0.000 2.377 121 Q HA 0.461 4.800 4.340 -0.002 0.000 0.271 121 Q C -0.608 175.312 176.000 -0.132 0.000 1.077 121 Q CA -0.466 55.231 55.803 -0.176 0.000 0.820 121 Q CB 1.871 30.567 28.738 -0.070 0.000 1.347 121 Q HN 0.684 nan 8.270 nan 0.000 0.444 122 S N 0.297 115.954 115.700 -0.072 0.000 2.410 122 S HA 0.490 4.959 4.470 -0.002 0.000 0.304 122 S C 0.673 175.257 174.600 -0.027 0.000 1.095 122 S CA 0.459 58.624 58.200 -0.058 0.000 1.089 122 S CB -0.150 63.013 63.200 -0.061 0.000 0.968 122 S HN 0.871 nan 8.310 nan 0.000 0.480 123 G N 4.785 113.584 108.800 -0.002 0.000 2.323 123 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.292 123 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.292 123 G C 0.286 175.214 174.900 0.045 0.000 1.040 123 G CA 0.483 45.594 45.100 0.018 0.000 0.942 123 G HN 0.861 nan 8.290 nan 0.000 0.506 124 F N -0.213 119.703 119.950 -0.057 0.000 2.102 124 F HA -0.065 4.463 4.527 0.002 0.000 0.298 124 F C 2.479 178.277 175.800 -0.004 0.000 1.105 124 F CA 2.518 60.494 58.000 -0.040 0.000 1.239 124 F CB 0.020 38.990 39.000 -0.050 0.000 0.991 124 F HN 0.148 nan 8.300 nan 0.000 0.474 125 V N 0.008 120.047 119.914 0.209 0.000 2.407 125 V HA -0.212 3.907 4.120 -0.002 0.000 0.245 125 V C 2.047 178.070 176.094 -0.120 0.000 1.041 125 V CA 1.855 64.214 62.300 0.098 0.000 1.040 125 V CB -0.650 31.271 31.823 0.163 0.000 0.671 125 V HN 0.214 nan 8.190 nan 0.000 0.455 126 E N -0.047 120.096 120.200 -0.095 0.000 2.114 126 E HA -0.294 4.055 4.350 -0.002 0.000 0.199 126 E C 2.120 178.639 176.600 -0.135 0.000 1.008 126 E CA 1.810 58.124 56.400 -0.142 0.000 0.810 126 E CB -0.459 29.208 29.700 -0.054 0.000 0.739 126 E HN 0.756 nan 8.360 nan 0.000 0.456 127 H N -0.256 118.691 119.070 -0.205 0.000 2.521 127 H HA 0.056 4.611 4.556 -0.001 0.000 0.286 127 H C 1.432 176.631 175.328 -0.214 0.000 1.034 127 H CA 0.820 56.745 56.048 -0.206 0.000 1.278 127 H CB 0.014 29.619 29.762 -0.263 0.000 1.386 127 H HN 0.112 nan 8.280 nan 0.000 0.567 128 L N -0.333 120.740 121.223 -0.251 0.000 2.376 128 L HA 0.001 4.340 4.340 -0.002 0.000 0.219 128 L C 1.362 178.236 176.870 0.007 0.000 1.133 128 L CA 0.452 55.154 54.840 -0.229 0.000 0.816 128 L CB -0.135 41.821 42.059 -0.172 0.000 0.933 128 L HN 0.155 nan 8.230 nan 0.000 0.449 129 R N 0.000 120.430 120.500 -0.117 0.000 2.786 129 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 129 R CA 0.000 56.084 56.100 -0.027 0.000 0.921 129 R CB 0.000 30.232 30.300 -0.114 0.000 0.687 129 R HN 0.000 nan 8.270 nan 0.000 0.535