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 3o1q_1_C DATA FIRST_RESID 24 DATA SEQUENCE DNNAHVDNEF LILQVNDAVF PIGSYTHSFG LETYIQQKKV TNKESALEYL DATA SEQUENCE KANLSSQFLY TEMLSLKLTY ESALQQDLKK ILGVEEVIML STSPMELRLA DATA SEQUENCE NQKLGNRFIK TLQAMNELDM GEFFNAYAQK TKDPTHATSY GVFAASLGIE DATA SEQUENCE LKKALRHYLY AQTSNMVINC VKSVPLSQND GQKILLSLQS PFNQLIEKTL DATA SEQUENCE ELDESHLCTA 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 24 D HA 0.000 nan 4.640 nan 0.000 0.175 24 D C 0.000 176.330 176.300 0.050 0.000 2.045 24 D CA 0.000 54.016 54.000 0.026 0.000 0.868 24 D CB 0.000 40.816 40.800 0.026 0.000 0.688 25 N N 0.132 118.862 118.700 0.049 0.000 2.443 25 N HA -0.086 4.654 4.740 -0.001 0.000 0.184 25 N C 0.365 175.949 175.510 0.123 0.000 1.037 25 N CA 0.729 53.827 53.050 0.081 0.000 0.896 25 N CB 0.283 38.807 38.487 0.062 0.000 0.959 25 N HN 0.147 nan 8.380 nan 0.000 0.442 26 N N -0.083 118.644 118.700 0.045 0.000 2.282 26 N HA 0.178 4.918 4.740 -0.001 0.000 0.240 26 N C 0.822 176.294 175.510 -0.063 0.000 1.182 26 N CA -0.138 52.872 53.050 -0.068 0.000 0.874 26 N CB 0.614 39.040 38.487 -0.102 0.000 1.126 26 N HN 0.069 nan 8.380 nan 0.000 0.516 27 A N 0.823 123.684 122.820 0.069 0.000 1.978 27 A HA -0.205 4.114 4.320 -0.001 0.000 0.220 27 A C 1.659 179.291 177.584 0.079 0.000 1.170 27 A CA 1.380 53.459 52.037 0.069 0.000 0.636 27 A CB -0.721 18.333 19.000 0.091 0.000 0.810 27 A HN 0.533 nan 8.150 nan 0.000 0.448 28 H N -1.682 117.395 119.070 0.012 0.000 2.539 28 H HA 0.298 4.853 4.556 -0.001 0.000 0.267 28 H C -0.130 175.212 175.328 0.023 0.000 0.982 28 H CA 0.366 56.423 56.048 0.014 0.000 1.146 28 H CB -0.962 28.805 29.762 0.009 0.000 1.382 28 H HN 0.162 nan 8.280 nan 0.000 0.577 29 V N 2.402 122.062 119.914 -0.423 0.000 2.465 29 V HA 0.117 4.237 4.120 -0.001 0.000 0.279 29 V C 0.011 176.054 176.094 -0.084 0.000 1.045 29 V CA -0.599 61.532 62.300 -0.282 0.000 0.938 29 V CB 1.782 33.415 31.823 -0.317 0.000 0.986 29 V HN 0.256 nan 8.190 nan 0.000 0.467 30 D N 3.685 124.094 120.400 0.016 0.000 2.414 30 D HA 0.245 4.885 4.640 -0.001 0.000 0.232 30 D C 0.718 177.055 176.300 0.061 0.000 1.070 30 D CA -0.435 53.615 54.000 0.083 0.000 0.839 30 D CB 1.275 42.232 40.800 0.261 0.000 1.079 30 D HN 0.384 nan 8.370 nan 0.000 0.521 31 N N 2.493 121.182 118.700 -0.018 0.000 2.289 31 N HA -0.133 4.606 4.740 -0.001 0.000 0.184 31 N C 1.158 176.624 175.510 -0.073 0.000 1.016 31 N CA 0.667 53.683 53.050 -0.056 0.000 0.872 31 N CB 0.255 38.679 38.487 -0.105 0.000 0.973 31 N HN 0.570 nan 8.380 nan 0.000 0.433 32 E N -0.316 119.818 120.200 -0.111 0.000 2.153 32 E HA -0.083 4.266 4.350 -0.001 0.000 0.194 32 E C 1.380 177.800 176.600 -0.300 0.000 0.988 32 E CA 0.702 56.960 56.400 -0.238 0.000 0.811 32 E CB -0.188 29.311 29.700 -0.335 0.000 0.746 32 E HN 0.412 nan 8.360 nan 0.000 0.466 33 F N -0.027 119.912 119.950 -0.018 0.000 2.317 33 F HA 0.004 4.531 4.527 -0.001 0.000 0.293 33 F C 2.167 177.969 175.800 0.003 0.000 1.085 33 F CA 0.053 58.053 58.000 0.001 0.000 1.390 33 F CB -0.456 38.550 39.000 0.010 0.000 1.077 33 F HN -0.013 nan 8.300 nan 0.000 0.517 34 L N 0.409 121.737 121.223 0.175 0.000 2.079 34 L HA -0.168 4.172 4.340 -0.001 0.000 0.210 34 L C 2.126 179.064 176.870 0.114 0.000 1.081 34 L CA 1.536 56.454 54.840 0.130 0.000 0.752 34 L CB -0.695 41.431 42.059 0.112 0.000 0.896 34 L HN 0.228 nan 8.230 nan 0.000 0.433 35 I N -1.481 119.120 120.570 0.051 0.000 2.394 35 I HA -0.281 3.889 4.170 -0.001 0.000 0.251 35 I C 2.103 178.218 176.117 -0.003 0.000 1.136 35 I CA 1.033 62.341 61.300 0.012 0.000 1.425 35 I CB 0.098 37.972 38.000 -0.210 0.000 1.079 35 I HN 0.299 nan 8.210 nan 0.000 0.425 36 L N 0.106 121.340 121.223 0.018 0.000 2.056 36 L HA -0.234 4.106 4.340 -0.001 0.000 0.207 36 L C 2.599 179.540 176.870 0.117 0.000 1.078 36 L CA 1.344 56.253 54.840 0.115 0.000 0.749 36 L CB -0.704 41.446 42.059 0.151 0.000 0.901 36 L HN 0.354 nan 8.230 nan 0.000 0.433 37 Q N 0.312 120.168 119.800 0.093 0.000 2.050 37 Q HA -0.185 4.154 4.340 -0.001 0.000 0.202 37 Q C 2.206 178.126 176.000 -0.133 0.000 0.980 37 Q CA 2.324 58.163 55.803 0.060 0.000 0.840 37 Q CB 0.024 28.813 28.738 0.085 0.000 0.898 37 Q HN 0.508 nan 8.270 nan 0.000 0.424 38 V N -1.448 118.272 119.914 -0.323 0.000 3.041 38 V HA -0.023 4.096 4.120 -0.001 0.000 0.260 38 V C 1.239 177.178 176.094 -0.257 0.000 1.105 38 V CA 1.542 63.307 62.300 -0.891 0.000 1.125 38 V CB -0.390 31.008 31.823 -0.709 0.000 0.730 38 V HN 0.301 nan 8.190 nan 0.000 0.479 39 N N 0.491 119.221 118.700 0.051 0.000 2.280 39 N HA 0.061 4.801 4.740 -0.001 0.000 0.192 39 N C 0.418 176.062 175.510 0.222 0.000 1.109 39 N CA 0.229 53.400 53.050 0.201 0.000 0.855 39 N CB -0.014 38.623 38.487 0.250 0.000 0.974 39 N HN 0.579 nan 8.380 nan 0.000 0.482 40 D N 0.638 121.148 120.400 0.184 0.000 2.414 40 D HA 0.084 4.724 4.640 -0.001 0.000 0.242 40 D C 0.965 177.385 176.300 0.200 0.000 1.129 40 D CA -0.069 54.046 54.000 0.192 0.000 0.885 40 D CB 1.457 42.364 40.800 0.180 0.000 1.198 40 D HN 0.114 nan 8.370 nan 0.000 0.437 41 A N 3.239 126.139 122.820 0.134 0.000 2.076 41 A HA -0.156 4.164 4.320 -0.001 0.000 0.220 41 A C 2.075 179.687 177.584 0.047 0.000 1.160 41 A CA 1.760 53.823 52.037 0.042 0.000 0.653 41 A CB -0.534 18.469 19.000 0.005 0.000 0.801 41 A HN 0.583 nan 8.150 nan 0.000 0.455 42 V N -4.445 115.530 119.914 0.102 0.000 3.461 42 V HA 0.215 4.335 4.120 -0.001 0.000 0.267 42 V C 0.948 177.125 176.094 0.138 0.000 1.186 42 V CA -0.131 62.223 62.300 0.089 0.000 1.154 42 V CB -1.283 30.589 31.823 0.081 0.000 0.802 42 V HN 0.290 nan 8.190 nan 0.000 0.474 43 F N 5.141 125.116 119.950 0.041 0.000 2.571 43 F HA 0.356 4.883 4.527 -0.001 0.000 0.390 43 F C -1.617 174.197 175.800 0.023 0.000 1.043 43 F CA -2.814 55.216 58.000 0.050 0.000 1.164 43 F CB 0.546 39.612 39.000 0.109 0.000 1.049 43 F HN 0.150 nan 8.300 nan 0.000 0.552 44 P HA 0.067 nan 4.420 nan 0.000 0.230 44 P C 0.549 177.717 177.300 -0.221 0.000 1.791 44 P CA 0.432 63.401 63.100 -0.220 0.000 1.020 44 P CB -0.669 30.901 31.700 -0.217 0.000 1.977 45 I N -2.918 117.581 120.570 -0.120 0.000 4.082 45 I HA 0.468 4.638 4.170 -0.001 0.000 0.337 45 I C 0.592 176.703 176.117 -0.010 0.000 1.352 45 I CA -0.285 60.985 61.300 -0.049 0.000 1.097 45 I CB 0.143 38.178 38.000 0.058 0.000 1.048 45 I HN 0.215 nan 8.210 nan 0.000 0.393 46 G N 1.463 110.245 108.800 -0.030 0.000 2.661 46 G HA2 -0.157 3.803 3.960 -0.001 0.000 0.685 46 G HA3 -0.157 3.803 3.960 -0.001 0.000 0.685 46 G C -0.599 174.278 174.900 -0.039 0.000 1.298 46 G CA -0.317 44.770 45.100 -0.021 0.000 0.855 46 G HN 0.332 nan 8.290 nan 0.000 0.560 47 S N 0.344 116.024 115.700 -0.033 0.000 2.565 47 S HA 0.568 5.038 4.470 -0.001 0.000 0.276 47 S C 0.212 174.838 174.600 0.042 0.000 1.326 47 S CA -0.500 57.659 58.200 -0.068 0.000 1.045 47 S CB 0.569 63.752 63.200 -0.029 0.000 0.918 47 S HN 0.526 nan 8.310 nan 0.000 0.505 48 Y N 1.630 121.932 120.300 0.003 0.000 2.394 48 Y HA 0.118 4.668 4.550 -0.000 0.000 0.351 48 Y C 2.111 177.943 175.900 -0.112 0.000 1.272 48 Y CA -0.557 57.502 58.100 -0.068 0.000 1.508 48 Y CB -0.189 38.241 38.460 -0.050 0.000 1.369 48 Y HN 0.769 nan 8.280 nan 0.000 0.639 49 T N -3.852 110.643 114.554 -0.099 0.000 3.132 49 T HA 0.108 4.457 4.350 -0.001 0.000 0.274 49 T C 0.814 175.522 174.700 0.013 0.000 1.011 49 T CA -0.140 61.948 62.100 -0.021 0.000 0.899 49 T CB -0.406 68.455 68.868 -0.011 0.000 1.089 49 T HN 0.598 nan 8.240 nan 0.000 0.543 50 H N 2.149 121.344 119.070 0.209 0.000 2.457 50 H HA -0.015 4.540 4.556 -0.001 0.000 0.294 50 H C 2.662 178.121 175.328 0.218 0.000 1.064 50 H CA 1.466 57.624 56.048 0.183 0.000 1.330 50 H CB -0.385 29.438 29.762 0.101 0.000 1.395 50 H HN 0.645 nan 8.280 nan 0.000 0.541 51 S N 0.817 116.685 115.700 0.281 0.000 2.420 51 S HA -0.218 4.251 4.470 -0.001 0.000 0.237 51 S C 2.045 176.776 174.600 0.219 0.000 1.023 51 S CA 0.911 59.237 58.200 0.210 0.000 0.991 51 S CB -1.003 62.280 63.200 0.139 0.000 0.792 51 S HN 0.314 nan 8.310 nan 0.000 0.488 52 F N 3.029 123.054 119.950 0.125 0.000 2.063 52 F HA -0.050 4.477 4.527 -0.000 0.000 0.298 52 F C 2.485 178.371 175.800 0.143 0.000 1.109 52 F CA 1.766 59.833 58.000 0.112 0.000 1.212 52 F CB -0.874 38.186 39.000 0.099 0.000 0.973 52 F HN 0.347 nan 8.300 nan 0.000 0.480 53 G N -0.785 108.286 108.800 0.452 0.000 2.511 53 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.217 53 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.217 53 G C 1.428 176.574 174.900 0.410 0.000 1.133 53 G CA 0.628 45.987 45.100 0.431 0.000 0.792 53 G HN 0.405 nan 8.290 nan 0.000 0.539 54 L N 0.602 122.006 121.223 0.302 0.000 2.156 54 L HA 0.135 4.475 4.340 -0.001 0.000 0.208 54 L C 2.504 179.408 176.870 0.057 0.000 1.095 54 L CA 1.647 56.550 54.840 0.106 0.000 0.770 54 L CB -0.426 41.640 42.059 0.012 0.000 0.914 54 L HN 0.307 nan 8.230 nan 0.000 0.439 55 E N -0.769 119.446 120.200 0.026 0.000 2.086 55 E HA -0.271 4.079 4.350 -0.001 0.000 0.200 55 E C 1.914 178.487 176.600 -0.045 0.000 1.012 55 E CA 2.102 58.481 56.400 -0.036 0.000 0.812 55 E CB -0.430 29.213 29.700 -0.094 0.000 0.743 55 E HN 0.554 nan 8.360 nan 0.000 0.453 56 T N 0.218 114.739 114.554 -0.055 0.000 2.777 56 T HA -0.147 4.203 4.350 -0.001 0.000 0.266 56 T C 1.560 176.161 174.700 -0.164 0.000 1.040 56 T CA 1.149 63.168 62.100 -0.135 0.000 1.141 56 T CB -0.382 68.360 68.868 -0.209 0.000 0.868 56 T HN 0.224 nan 8.240 nan 0.000 0.444 57 Y N 0.968 121.212 120.300 -0.093 0.000 2.274 57 Y HA 0.013 4.562 4.550 -0.001 0.000 0.290 57 Y C 2.196 178.019 175.900 -0.128 0.000 1.145 57 Y CA 0.660 58.686 58.100 -0.123 0.000 1.203 57 Y CB -0.480 37.835 38.460 -0.242 0.000 0.984 57 Y HN 0.223 nan 8.280 nan 0.000 0.533 58 I N -0.718 119.855 120.570 0.004 0.000 2.277 58 I HA -0.250 3.919 4.170 -0.001 0.000 0.243 58 I C 2.297 178.396 176.117 -0.030 0.000 1.094 58 I CA 0.985 62.268 61.300 -0.028 0.000 1.393 58 I CB -0.556 37.416 38.000 -0.046 0.000 1.078 58 I HN 0.228 nan 8.210 nan 0.000 0.417 59 Q N 0.842 120.618 119.800 -0.041 0.000 2.112 59 Q HA -0.258 4.081 4.340 -0.001 0.000 0.206 59 Q C 1.570 177.545 176.000 -0.042 0.000 0.987 59 Q CA 1.516 57.293 55.803 -0.044 0.000 0.858 59 Q CB -0.184 28.520 28.738 -0.055 0.000 0.905 59 Q HN 0.636 nan 8.270 nan 0.000 0.420 60 Q N 0.076 119.845 119.800 -0.052 0.000 2.222 60 Q HA 0.041 4.380 4.340 -0.001 0.000 0.206 60 Q C -0.458 175.528 176.000 -0.024 0.000 0.877 60 Q CA -0.170 55.604 55.803 -0.048 0.000 0.958 60 Q CB 0.650 29.342 28.738 -0.077 0.000 1.075 60 Q HN 0.070 nan 8.270 nan 0.000 0.483 61 K N -0.091 120.300 120.400 -0.014 0.000 3.117 61 K HA -0.189 4.130 4.320 -0.001 0.000 0.269 61 K C 0.366 176.975 176.600 0.016 0.000 1.098 61 K CA 0.606 56.891 56.287 -0.003 0.000 0.785 61 K CB -1.272 31.225 32.500 -0.006 0.000 1.242 61 K HN 0.131 nan 8.250 nan 0.000 0.491 62 K N -0.097 120.328 120.400 0.041 0.000 2.202 62 K HA 0.152 4.471 4.320 -0.001 0.000 0.201 62 K C 0.601 177.238 176.600 0.062 0.000 1.051 62 K CA 0.593 56.934 56.287 0.090 0.000 0.977 62 K CB 0.742 33.372 32.500 0.216 0.000 0.792 62 K HN 0.079 nan 8.250 nan 0.000 0.469 63 V N 2.045 121.971 119.914 0.021 0.000 2.328 63 V HA 0.200 4.320 4.120 -0.001 0.000 0.278 63 V C 0.498 176.573 176.094 -0.033 0.000 1.021 63 V CA 0.035 62.310 62.300 -0.042 0.000 0.838 63 V CB 1.086 32.810 31.823 -0.166 0.000 0.999 63 V HN 0.450 nan 8.190 nan 0.000 0.447 64 T N 0.064 114.607 114.554 -0.018 0.000 3.041 64 T HA 0.249 4.598 4.350 -0.001 0.000 0.276 64 T C 0.320 175.012 174.700 -0.013 0.000 0.948 64 T CA 0.115 62.207 62.100 -0.014 0.000 0.885 64 T CB 0.198 69.063 68.868 -0.006 0.000 1.175 64 T HN 0.646 nan 8.240 nan 0.000 0.529 65 N N -0.060 118.633 118.700 -0.013 0.000 3.277 65 N HA 0.300 5.040 4.740 -0.001 0.000 0.278 65 N C 0.331 175.835 175.510 -0.010 0.000 1.544 65 N CA -0.936 52.108 53.050 -0.010 0.000 0.869 65 N CB 1.329 39.813 38.487 -0.006 0.000 1.584 65 N HN -0.062 nan 8.380 nan 0.000 0.564 66 K N -0.266 120.129 120.400 -0.009 0.000 2.032 66 K HA -0.139 4.181 4.320 -0.001 0.000 0.209 66 K C 0.770 177.364 176.600 -0.009 0.000 1.048 66 K CA 1.907 58.188 56.287 -0.010 0.000 0.927 66 K CB -0.111 32.383 32.500 -0.010 0.000 0.712 66 K HN 0.529 nan 8.250 nan 0.000 0.441 67 E N 0.325 120.520 120.200 -0.008 0.000 2.051 67 E HA -0.153 4.197 4.350 -0.001 0.000 0.192 67 E C 2.040 178.640 176.600 -0.000 0.000 0.991 67 E CA 1.855 58.251 56.400 -0.007 0.000 0.799 67 E CB -0.145 29.551 29.700 -0.005 0.000 0.748 67 E HN 0.450 nan 8.360 nan 0.000 0.449 68 S N 0.381 116.083 115.700 0.004 0.000 2.406 68 S HA -0.002 4.467 4.470 -0.001 0.000 0.228 68 S C 2.195 176.809 174.600 0.024 0.000 1.020 68 S CA 0.739 58.947 58.200 0.013 0.000 0.965 68 S CB -0.264 62.942 63.200 0.011 0.000 0.798 68 S HN 0.272 nan 8.310 nan 0.000 0.488 69 A N 2.074 124.900 122.820 0.011 0.000 1.877 69 A HA 0.084 4.404 4.320 -0.001 0.000 0.216 69 A C 2.219 179.841 177.584 0.062 0.000 1.186 69 A CA 1.539 53.596 52.037 0.034 0.000 0.620 69 A CB -0.913 18.091 19.000 0.006 0.000 0.822 69 A HN 0.520 nan 8.150 nan 0.000 0.443 70 L N -0.382 120.849 121.223 0.013 0.000 2.046 70 L HA -0.137 4.202 4.340 -0.001 0.000 0.208 70 L C 2.133 178.990 176.870 -0.021 0.000 1.077 70 L CA 2.268 57.098 54.840 -0.017 0.000 0.747 70 L CB -0.520 41.517 42.059 -0.036 0.000 0.896 70 L HN 0.308 nan 8.230 nan 0.000 0.432 71 E N -0.994 119.205 120.200 -0.000 0.000 2.072 71 E HA -0.267 4.082 4.350 -0.001 0.000 0.191 71 E C 2.109 178.701 176.600 -0.014 0.000 0.985 71 E CA 1.676 58.071 56.400 -0.008 0.000 0.801 71 E CB -0.718 28.986 29.700 0.006 0.000 0.750 71 E HN 0.713 nan 8.360 nan 0.000 0.452 72 Y N 1.279 121.506 120.300 -0.121 0.000 2.181 72 Y HA -0.187 4.363 4.550 -0.000 0.000 0.288 72 Y C 2.145 177.950 175.900 -0.159 0.000 1.146 72 Y CA 1.461 59.446 58.100 -0.191 0.000 1.164 72 Y CB -0.298 38.007 38.460 -0.259 0.000 0.982 72 Y HN -0.055 nan 8.280 nan 0.000 0.515 73 L N 0.251 121.377 121.223 -0.160 0.000 2.017 73 L HA -0.222 4.117 4.340 -0.001 0.000 0.208 73 L C 2.508 179.229 176.870 -0.247 0.000 1.073 73 L CA 1.746 56.431 54.840 -0.259 0.000 0.745 73 L CB -0.547 41.448 42.059 -0.106 0.000 0.894 73 L HN 0.142 nan 8.230 nan 0.000 0.432 74 K N 0.020 120.324 120.400 -0.160 0.000 2.063 74 K HA -0.174 4.146 4.320 -0.001 0.000 0.208 74 K C 2.234 178.764 176.600 -0.118 0.000 1.048 74 K CA 1.433 57.649 56.287 -0.120 0.000 0.928 74 K CB -0.291 32.157 32.500 -0.086 0.000 0.713 74 K HN 0.298 nan 8.250 nan 0.000 0.442 75 A N 2.025 124.754 122.820 -0.151 0.000 1.877 75 A HA -0.228 4.092 4.320 -0.001 0.000 0.216 75 A C 2.024 179.515 177.584 -0.155 0.000 1.186 75 A CA 1.752 53.711 52.037 -0.130 0.000 0.620 75 A CB -0.694 18.225 19.000 -0.136 0.000 0.822 75 A HN 0.367 nan 8.150 nan 0.000 0.443 76 N N 0.227 118.740 118.700 -0.311 0.000 2.142 76 N HA -0.100 4.640 4.740 -0.001 0.000 0.186 76 N C 1.785 177.238 175.510 -0.096 0.000 1.023 76 N CA 1.496 54.383 53.050 -0.272 0.000 0.852 76 N CB -0.244 37.923 38.487 -0.532 0.000 0.998 76 N HN 0.489 nan 8.380 nan 0.000 0.424 77 L N 0.843 121.991 121.223 -0.126 0.000 2.083 77 L HA -0.113 4.227 4.340 -0.001 0.000 0.209 77 L C 2.197 179.137 176.870 0.118 0.000 1.083 77 L CA 1.459 56.294 54.840 -0.010 0.000 0.752 77 L CB -0.330 41.695 42.059 -0.056 0.000 0.899 77 L HN 0.289 nan 8.230 nan 0.000 0.433 78 S N -2.392 113.344 115.700 0.061 0.000 2.575 78 S HA 0.071 4.541 4.470 -0.001 0.000 0.215 78 S C 1.229 175.939 174.600 0.182 0.000 0.966 78 S CA 0.108 58.364 58.200 0.094 0.000 0.911 78 S CB 0.132 63.367 63.200 0.057 0.000 0.780 78 S HN 0.474 nan 8.310 nan 0.000 0.514 79 S N 1.400 117.204 115.700 0.174 0.000 3.541 79 S HA 0.255 4.724 4.470 -0.001 0.000 0.180 79 S C 1.615 176.378 174.600 0.273 0.000 0.887 79 S CA 0.121 58.456 58.200 0.224 0.000 1.264 79 S CB -0.616 62.643 63.200 0.098 0.000 0.873 79 S HN 0.261 nan 8.310 nan 0.000 0.809 80 Q N -0.083 119.825 119.800 0.181 0.000 2.096 80 Q HA -0.055 4.285 4.340 -0.001 0.000 0.204 80 Q C 1.941 178.052 176.000 0.185 0.000 0.982 80 Q CA 1.766 57.674 55.803 0.174 0.000 0.850 80 Q CB -0.433 28.391 28.738 0.143 0.000 0.901 80 Q HN 0.617 nan 8.270 nan 0.000 0.422 81 F N 0.081 120.061 119.950 0.050 0.000 2.171 81 F HA -0.189 4.337 4.527 -0.000 0.000 0.300 81 F C 1.680 177.481 175.800 0.001 0.000 1.090 81 F CA 1.113 59.126 58.000 0.021 0.000 1.293 81 F CB -0.180 38.795 39.000 -0.041 0.000 1.013 81 F HN 0.236 nan 8.300 nan 0.000 0.486 82 L N -0.464 120.785 121.223 0.044 0.000 2.007 82 L HA -0.150 4.190 4.340 -0.001 0.000 0.205 82 L C 1.850 178.567 176.870 -0.255 0.000 1.073 82 L CA 1.961 56.705 54.840 -0.160 0.000 0.744 82 L CB -1.432 40.520 42.059 -0.178 0.000 0.898 82 L HN 0.167 nan 8.230 nan 0.000 0.435 83 Y N -0.796 119.478 120.300 -0.043 0.000 2.561 83 Y HA -0.044 4.506 4.550 -0.001 0.000 0.291 83 Y C 2.110 177.987 175.900 -0.039 0.000 1.141 83 Y CA 1.250 59.334 58.100 -0.026 0.000 1.303 83 Y CB -0.305 38.161 38.460 0.011 0.000 1.015 83 Y HN 0.240 nan 8.280 nan 0.000 0.547 84 T N -1.559 113.021 114.554 0.044 0.000 3.234 84 T HA -0.010 4.339 4.350 -0.001 0.000 0.235 84 T C 1.543 176.166 174.700 -0.129 0.000 0.971 84 T CA 0.358 62.451 62.100 -0.012 0.000 1.292 84 T CB 0.032 68.912 68.868 0.020 0.000 0.994 84 T HN 0.122 nan 8.240 nan 0.000 0.412 85 E N 0.940 120.993 120.200 -0.245 0.000 2.015 85 E HA -0.031 4.319 4.350 -0.001 0.000 0.191 85 E C 2.281 178.596 176.600 -0.474 0.000 0.991 85 E CA 1.107 57.274 56.400 -0.388 0.000 0.802 85 E CB -0.132 29.230 29.700 -0.565 0.000 0.759 85 E HN 0.355 nan 8.360 nan 0.000 0.447 86 M N 0.284 119.524 119.600 -0.600 0.000 2.117 86 M HA -0.161 4.319 4.480 -0.001 0.000 0.262 86 M C 2.432 178.556 176.300 -0.294 0.000 1.065 86 M CA 0.845 55.882 55.300 -0.438 0.000 1.114 86 M CB -0.211 32.172 32.600 -0.360 0.000 1.361 86 M HN 0.139 nan 8.290 nan 0.000 0.408 87 L N 0.583 121.655 121.223 -0.251 0.000 2.046 87 L HA -0.153 4.186 4.340 -0.001 0.000 0.208 87 L C 2.676 179.471 176.870 -0.125 0.000 1.077 87 L CA 2.321 57.061 54.840 -0.167 0.000 0.747 87 L CB -0.861 41.123 42.059 -0.124 0.000 0.896 87 L HN 0.381 nan 8.230 nan 0.000 0.432 88 S N -0.976 114.645 115.700 -0.131 0.000 2.399 88 S HA -0.233 4.237 4.470 -0.001 0.000 0.231 88 S C 2.134 176.669 174.600 -0.109 0.000 1.022 88 S CA 1.427 59.571 58.200 -0.094 0.000 0.983 88 S CB -1.157 61.994 63.200 -0.082 0.000 0.803 88 S HN 0.537 nan 8.310 nan 0.000 0.480 89 L N 1.288 122.399 121.223 -0.187 0.000 2.017 89 L HA -0.091 4.249 4.340 -0.001 0.000 0.208 89 L C 2.822 179.644 176.870 -0.081 0.000 1.073 89 L CA 1.974 56.706 54.840 -0.180 0.000 0.745 89 L CB -0.428 41.419 42.059 -0.354 0.000 0.894 89 L HN 0.351 nan 8.230 nan 0.000 0.432 90 K N -0.135 120.198 120.400 -0.111 0.000 2.057 90 K HA -0.202 4.117 4.320 -0.001 0.000 0.207 90 K C 2.100 178.704 176.600 0.007 0.000 1.049 90 K CA 1.636 57.879 56.287 -0.074 0.000 0.931 90 K CB -0.157 32.278 32.500 -0.108 0.000 0.714 90 K HN 0.373 nan 8.250 nan 0.000 0.440 91 L N 0.610 121.826 121.223 -0.012 0.000 2.046 91 L HA -0.162 4.177 4.340 -0.001 0.000 0.208 91 L C 2.699 179.582 176.870 0.022 0.000 1.077 91 L CA 1.844 56.689 54.840 0.009 0.000 0.747 91 L CB -0.824 41.236 42.059 0.001 0.000 0.896 91 L HN 0.448 nan 8.230 nan 0.000 0.432 92 T N -3.650 110.912 114.554 0.013 0.000 2.942 92 T HA -0.234 4.116 4.350 -0.001 0.000 0.265 92 T C 1.807 176.513 174.700 0.009 0.000 1.062 92 T CA 0.748 62.846 62.100 -0.004 0.000 1.139 92 T CB -0.595 68.245 68.868 -0.046 0.000 0.883 92 T HN 0.346 nan 8.240 nan 0.000 0.468 93 Y N 2.118 122.369 120.300 -0.080 0.000 2.114 93 Y HA -0.099 4.450 4.550 -0.001 0.000 0.284 93 Y C 2.504 178.347 175.900 -0.096 0.000 1.143 93 Y CA 1.937 59.984 58.100 -0.088 0.000 1.135 93 Y CB -0.211 38.197 38.460 -0.087 0.000 0.980 93 Y HN 0.256 nan 8.280 nan 0.000 0.499 94 E N -0.611 119.699 120.200 0.184 0.000 2.077 94 E HA -0.192 4.158 4.350 -0.001 0.000 0.193 94 E C 2.322 178.892 176.600 -0.050 0.000 0.989 94 E CA 1.456 57.904 56.400 0.080 0.000 0.800 94 E CB -0.193 29.553 29.700 0.076 0.000 0.746 94 E HN 0.375 nan 8.360 nan 0.000 0.452 95 S N 0.388 116.062 115.700 -0.042 0.000 2.402 95 S HA -0.104 4.365 4.470 -0.001 0.000 0.229 95 S C 2.037 176.544 174.600 -0.156 0.000 1.021 95 S CA 0.803 58.970 58.200 -0.055 0.000 0.974 95 S CB -0.063 63.141 63.200 0.006 0.000 0.800 95 S HN 0.367 nan 8.310 nan 0.000 0.484 96 A N 1.410 124.096 122.820 -0.224 0.000 1.933 96 A HA 0.018 4.337 4.320 -0.001 0.000 0.218 96 A C 2.023 179.204 177.584 -0.671 0.000 1.175 96 A CA 1.025 52.759 52.037 -0.505 0.000 0.628 96 A CB -0.627 18.187 19.000 -0.310 0.000 0.814 96 A HN 0.465 nan 8.150 nan 0.000 0.444 97 L N -0.812 120.136 121.223 -0.459 0.000 2.201 97 L HA -0.145 4.194 4.340 -0.001 0.000 0.212 97 L C 2.175 178.870 176.870 -0.292 0.000 1.105 97 L CA 0.802 55.416 54.840 -0.377 0.000 0.775 97 L CB -0.356 41.531 42.059 -0.286 0.000 0.913 97 L HN 0.387 nan 8.230 nan 0.000 0.440 98 Q N -0.029 119.624 119.800 -0.245 0.000 2.403 98 Q HA -0.011 4.329 4.340 -0.001 0.000 0.203 98 Q C 0.198 176.090 176.000 -0.181 0.000 0.932 98 Q CA 0.105 55.811 55.803 -0.163 0.000 0.945 98 Q CB 0.280 28.963 28.738 -0.092 0.000 1.045 98 Q HN 0.473 nan 8.270 nan 0.000 0.511 99 Q N 1.084 120.662 119.800 -0.370 0.000 2.451 99 Q HA -0.186 4.154 4.340 -0.001 0.000 0.305 99 Q C -0.622 175.418 176.000 0.065 0.000 1.345 99 Q CA 0.597 56.179 55.803 -0.369 0.000 0.854 99 Q CB -1.268 27.376 28.738 -0.156 0.000 1.162 99 Q HN 0.222 nan 8.270 nan 0.000 0.440 100 D N 0.613 121.059 120.400 0.077 0.000 2.479 100 D HA 0.176 4.816 4.640 -0.001 0.000 0.247 100 D C 0.425 176.874 176.300 0.248 0.000 1.119 100 D CA -0.368 53.721 54.000 0.148 0.000 0.922 100 D CB 0.837 41.670 40.800 0.055 0.000 1.014 100 D HN 0.201 nan 8.370 nan 0.000 0.510 101 L N 4.436 125.835 121.223 0.293 0.000 2.156 101 L HA 0.008 4.347 4.340 -0.001 0.000 0.208 101 L C 2.134 179.068 176.870 0.107 0.000 1.095 101 L CA 1.654 56.604 54.840 0.183 0.000 0.770 101 L CB -0.380 41.674 42.059 -0.008 0.000 0.914 101 L HN 0.284 nan 8.230 nan 0.000 0.439 102 K N -0.290 120.159 120.400 0.082 0.000 2.063 102 K HA -0.241 4.078 4.320 -0.001 0.000 0.208 102 K C 2.137 178.771 176.600 0.056 0.000 1.048 102 K CA 1.750 58.070 56.287 0.055 0.000 0.928 102 K CB -0.085 32.440 32.500 0.041 0.000 0.713 102 K HN 0.324 nan 8.250 nan 0.000 0.442 103 K N 0.428 120.865 120.400 0.062 0.000 2.057 103 K HA -0.095 4.225 4.320 -0.001 0.000 0.207 103 K C 2.168 178.801 176.600 0.054 0.000 1.049 103 K CA 1.559 57.875 56.287 0.049 0.000 0.931 103 K CB -0.147 32.377 32.500 0.040 0.000 0.714 103 K HN 0.207 nan 8.250 nan 0.000 0.440 104 I N 1.268 121.884 120.570 0.076 0.000 2.163 104 I HA -0.316 3.854 4.170 -0.001 0.000 0.243 104 I C 2.167 178.339 176.117 0.092 0.000 1.085 104 I CA 1.296 62.641 61.300 0.075 0.000 1.347 104 I CB -0.286 37.764 38.000 0.083 0.000 1.044 104 I HN 0.137 nan 8.210 nan 0.000 0.408 105 L N 0.307 121.588 121.223 0.097 0.000 2.131 105 L HA -0.145 4.195 4.340 -0.001 0.000 0.210 105 L C 2.652 179.554 176.870 0.054 0.000 1.092 105 L CA 1.442 56.330 54.840 0.080 0.000 0.759 105 L CB -1.177 40.913 42.059 0.052 0.000 0.903 105 L HN 0.352 nan 8.230 nan 0.000 0.435 106 G N -0.383 108.444 108.800 0.045 0.000 2.402 106 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.216 106 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.216 106 G C 1.612 176.530 174.900 0.031 0.000 1.162 106 G CA 0.762 45.881 45.100 0.032 0.000 0.777 106 G HN 0.174 nan 8.290 nan 0.000 0.539 107 V N 0.784 120.719 119.914 0.035 0.000 2.295 107 V HA -0.180 3.940 4.120 -0.001 0.000 0.246 107 V C 2.684 178.798 176.094 0.034 0.000 1.049 107 V CA 2.232 64.550 62.300 0.030 0.000 1.024 107 V CB -0.506 31.332 31.823 0.025 0.000 0.648 107 V HN 0.471 nan 8.190 nan 0.000 0.447 108 E N -0.343 119.887 120.200 0.050 0.000 2.153 108 E HA -0.265 4.084 4.350 -0.001 0.000 0.194 108 E C 2.248 178.870 176.600 0.038 0.000 0.988 108 E CA 1.297 57.730 56.400 0.055 0.000 0.811 108 E CB -0.088 29.664 29.700 0.087 0.000 0.746 108 E HN 0.704 nan 8.360 nan 0.000 0.466 109 E N 0.729 120.949 120.200 0.032 0.000 2.051 109 E HA -0.176 4.174 4.350 -0.001 0.000 0.192 109 E C 2.155 178.766 176.600 0.019 0.000 0.991 109 E CA 1.123 57.536 56.400 0.022 0.000 0.799 109 E CB 0.153 29.864 29.700 0.019 0.000 0.748 109 E HN 0.031 nan 8.360 nan 0.000 0.449 110 V N 1.479 121.404 119.914 0.019 0.000 2.282 110 V HA -0.309 3.810 4.120 -0.001 0.000 0.249 110 V C 2.428 178.532 176.094 0.017 0.000 1.057 110 V CA 1.972 64.282 62.300 0.017 0.000 1.032 110 V CB -0.466 31.368 31.823 0.018 0.000 0.645 110 V HN 0.349 nan 8.190 nan 0.000 0.447 111 I N -0.751 119.830 120.570 0.019 0.000 2.179 111 I HA -0.300 3.869 4.170 -0.001 0.000 0.242 111 I C 2.567 178.693 176.117 0.014 0.000 1.088 111 I CA 1.860 63.170 61.300 0.017 0.000 1.357 111 I CB -0.463 37.548 38.000 0.018 0.000 1.051 111 I HN 0.328 nan 8.210 nan 0.000 0.409 112 M N 0.981 120.591 119.600 0.016 0.000 2.108 112 M HA -0.202 4.277 4.480 -0.001 0.000 0.261 112 M C 2.188 178.493 176.300 0.008 0.000 1.066 112 M CA 2.038 57.345 55.300 0.012 0.000 1.107 112 M CB -0.505 32.103 32.600 0.014 0.000 1.356 112 M HN 0.232 nan 8.290 nan 0.000 0.406 113 L N -0.539 120.690 121.223 0.009 0.000 2.478 113 L HA -0.071 4.268 4.340 -0.001 0.000 0.223 113 L C 1.891 178.765 176.870 0.007 0.000 1.140 113 L CA 0.372 55.216 54.840 0.008 0.000 0.842 113 L CB -0.315 41.749 42.059 0.008 0.000 0.953 113 L HN 0.248 nan 8.230 nan 0.000 0.452 114 S N -1.872 113.833 115.700 0.009 0.000 2.502 114 S HA 0.061 4.530 4.470 -0.001 0.000 0.215 114 S C 0.832 175.436 174.600 0.006 0.000 1.009 114 S CA 0.010 58.216 58.200 0.010 0.000 0.908 114 S CB 0.371 63.580 63.200 0.015 0.000 0.801 114 S HN 0.249 nan 8.310 nan 0.000 0.505 115 T N 3.135 117.689 114.554 -0.000 0.000 2.771 115 T HA 0.525 4.875 4.350 -0.001 0.000 0.291 115 T C -0.079 174.608 174.700 -0.022 0.000 0.954 115 T CA -0.285 61.807 62.100 -0.013 0.000 1.045 115 T CB 1.075 69.930 68.868 -0.020 0.000 0.917 115 T HN 0.310 nan 8.240 nan 0.000 0.484 116 S N 3.319 119.002 115.700 -0.029 0.000 2.588 116 S HA 0.806 5.276 4.470 -0.001 0.000 0.275 116 S C -3.090 171.475 174.600 -0.059 0.000 1.130 116 S CA -1.473 56.709 58.200 -0.030 0.000 0.855 116 S CB 1.092 64.293 63.200 0.002 0.000 1.116 116 S HN 0.350 nan 8.310 nan 0.000 0.472 117 P HA 0.245 nan 4.420 nan 0.000 0.275 117 P C 1.218 178.495 177.300 -0.038 0.000 1.266 117 P CA -0.851 62.246 63.100 -0.006 0.000 0.793 117 P CB 0.295 32.042 31.700 0.079 0.000 1.074 118 M N 0.090 119.691 119.600 0.000 0.000 2.106 118 M HA -0.268 4.211 4.480 -0.001 0.000 0.259 118 M C 1.257 177.550 176.300 -0.010 0.000 1.068 118 M CA 2.086 57.385 55.300 -0.002 0.000 1.100 118 M CB -0.341 32.269 32.600 0.017 0.000 1.351 118 M HN 0.232 nan 8.290 nan 0.000 0.404 119 E N 0.813 121.022 120.200 0.014 0.000 2.058 119 E HA -0.224 4.125 4.350 -0.001 0.000 0.194 119 E C 1.796 178.361 176.600 -0.058 0.000 0.997 119 E CA 1.613 58.036 56.400 0.039 0.000 0.801 119 E CB -0.648 29.155 29.700 0.172 0.000 0.746 119 E HN 0.485 nan 8.360 nan 0.000 0.450 120 L N 0.857 121.921 121.223 -0.266 0.000 2.083 120 L HA -0.098 4.242 4.340 -0.001 0.000 0.209 120 L C 2.234 178.994 176.870 -0.183 0.000 1.083 120 L CA 1.777 56.367 54.840 -0.417 0.000 0.752 120 L CB -0.370 41.217 42.059 -0.787 0.000 0.899 120 L HN -0.006 nan 8.230 nan 0.000 0.433 121 R N -0.742 119.684 120.500 -0.123 0.000 2.073 121 R HA -0.152 4.188 4.340 -0.001 0.000 0.234 121 R C 2.293 178.577 176.300 -0.027 0.000 1.134 121 R CA 1.920 57.985 56.100 -0.058 0.000 0.952 121 R CB -0.339 29.939 30.300 -0.037 0.000 0.850 121 R HN 0.444 nan 8.270 nan 0.000 0.433 122 L N 0.044 121.256 121.223 -0.018 0.000 2.056 122 L HA -0.100 4.240 4.340 -0.001 0.000 0.207 122 L C 2.715 179.592 176.870 0.012 0.000 1.078 122 L CA 1.179 56.021 54.840 0.003 0.000 0.749 122 L CB -0.552 41.514 42.059 0.012 0.000 0.901 122 L HN 0.333 nan 8.230 nan 0.000 0.433 123 A N 0.299 123.123 122.820 0.007 0.000 1.902 123 A HA -0.221 4.099 4.320 -0.001 0.000 0.217 123 A C 2.019 179.620 177.584 0.028 0.000 1.181 123 A CA 1.912 53.964 52.037 0.024 0.000 0.623 123 A CB -0.559 18.460 19.000 0.032 0.000 0.818 123 A HN 0.416 nan 8.150 nan 0.000 0.443 124 N N -0.367 118.338 118.700 0.008 0.000 2.120 124 N HA -0.190 4.549 4.740 -0.001 0.000 0.188 124 N C 1.885 177.427 175.510 0.054 0.000 1.024 124 N CA 1.626 54.693 53.050 0.029 0.000 0.852 124 N CB -0.470 38.022 38.487 0.009 0.000 1.003 124 N HN 0.777 nan 8.380 nan 0.000 0.424 125 Q N 0.986 120.810 119.800 0.040 0.000 2.079 125 Q HA -0.108 4.232 4.340 -0.001 0.000 0.200 125 Q C 1.948 177.984 176.000 0.059 0.000 0.974 125 Q CA 1.249 57.082 55.803 0.050 0.000 0.840 125 Q CB 0.028 28.785 28.738 0.031 0.000 0.898 125 Q HN 0.261 nan 8.270 nan 0.000 0.430 126 K N 0.104 120.534 120.400 0.049 0.000 2.103 126 K HA -0.196 4.124 4.320 -0.001 0.000 0.207 126 K C 2.096 178.739 176.600 0.071 0.000 1.048 126 K CA 1.236 57.553 56.287 0.050 0.000 0.930 126 K CB -0.156 32.368 32.500 0.040 0.000 0.716 126 K HN 0.241 nan 8.250 nan 0.000 0.444 127 L N 0.676 121.949 121.223 0.084 0.000 2.056 127 L HA 0.003 4.342 4.340 -0.001 0.000 0.207 127 L C 2.162 179.126 176.870 0.157 0.000 1.078 127 L CA 2.157 57.061 54.840 0.107 0.000 0.749 127 L CB -0.893 41.236 42.059 0.117 0.000 0.901 127 L HN 0.305 nan 8.230 nan 0.000 0.433 128 G N -0.830 108.071 108.800 0.170 0.000 2.421 128 G HA2 -0.379 3.581 3.960 -0.001 0.000 0.216 128 G HA3 -0.379 3.581 3.960 -0.001 0.000 0.216 128 G C 1.468 176.515 174.900 0.245 0.000 1.171 128 G CA 0.897 46.136 45.100 0.232 0.000 0.775 128 G HN 0.516 nan 8.290 nan 0.000 0.543 129 N N 0.378 119.168 118.700 0.150 0.000 2.069 129 N HA -0.122 4.617 4.740 -0.001 0.000 0.191 129 N C 2.307 177.891 175.510 0.123 0.000 1.031 129 N CA 1.143 54.260 53.050 0.112 0.000 0.852 129 N CB -0.130 38.393 38.487 0.059 0.000 1.018 129 N HN 0.073 nan 8.380 nan 0.000 0.423 130 R N -0.393 120.175 120.500 0.112 0.000 2.096 130 R HA -0.124 4.215 4.340 -0.001 0.000 0.235 130 R C 2.055 178.417 176.300 0.104 0.000 1.127 130 R CA 0.882 57.024 56.100 0.070 0.000 0.968 130 R CB -1.188 29.136 30.300 0.040 0.000 0.861 130 R HN 0.394 nan 8.270 nan 0.000 0.440 131 F N 1.509 121.505 119.950 0.076 0.000 2.095 131 F HA -0.156 4.371 4.527 -0.001 0.000 0.298 131 F C 2.187 178.124 175.800 0.229 0.000 1.104 131 F CA 1.341 59.445 58.000 0.173 0.000 1.232 131 F CB -0.256 38.891 39.000 0.244 0.000 0.987 131 F HN -0.142 nan 8.300 nan 0.000 0.475 132 I N 0.148 120.905 120.570 0.311 0.000 2.252 132 I HA -0.289 3.881 4.170 -0.001 0.000 0.245 132 I C 2.291 178.475 176.117 0.112 0.000 1.102 132 I CA 1.024 62.488 61.300 0.274 0.000 1.385 132 I CB -0.474 37.694 38.000 0.281 0.000 1.064 132 I HN 0.020 nan 8.210 nan 0.000 0.414 133 K N 0.360 120.797 120.400 0.061 0.000 2.057 133 K HA -0.104 4.216 4.320 -0.001 0.000 0.207 133 K C 2.099 178.669 176.600 -0.050 0.000 1.049 133 K CA 1.558 57.850 56.287 0.010 0.000 0.931 133 K CB -0.890 31.608 32.500 -0.003 0.000 0.714 133 K HN 0.305 nan 8.250 nan 0.000 0.440 134 T N 2.290 116.766 114.554 -0.130 0.000 2.821 134 T HA -0.030 4.320 4.350 -0.001 0.000 0.267 134 T C 2.062 176.660 174.700 -0.170 0.000 1.046 134 T CA 0.789 62.733 62.100 -0.259 0.000 1.139 134 T CB -0.143 68.373 68.868 -0.588 0.000 0.871 134 T HN 0.078 nan 8.240 nan 0.000 0.454 135 L N 0.694 121.838 121.223 -0.133 0.000 2.046 135 L HA -0.144 4.196 4.340 -0.001 0.000 0.208 135 L C 2.861 179.728 176.870 -0.004 0.000 1.077 135 L CA 1.418 56.219 54.840 -0.066 0.000 0.747 135 L CB -0.487 41.467 42.059 -0.176 0.000 0.896 135 L HN 0.317 nan 8.230 nan 0.000 0.432 136 Q N -0.673 119.142 119.800 0.026 0.000 2.230 136 Q HA -0.112 4.228 4.340 -0.001 0.000 0.202 136 Q C 2.373 178.388 176.000 0.025 0.000 0.963 136 Q CA 1.141 56.977 55.803 0.055 0.000 0.866 136 Q CB -0.154 28.633 28.738 0.082 0.000 0.931 136 Q HN 0.542 nan 8.270 nan 0.000 0.452 137 A N 0.797 123.614 122.820 -0.004 0.000 2.019 137 A HA -0.095 4.224 4.320 -0.001 0.000 0.219 137 A C 1.297 178.883 177.584 0.004 0.000 1.164 137 A CA 0.744 52.774 52.037 -0.012 0.000 0.644 137 A CB -0.305 18.669 19.000 -0.043 0.000 0.805 137 A HN 0.277 nan 8.150 nan 0.000 0.449 138 M N 2.252 121.861 119.600 0.015 0.000 2.821 138 M HA 0.024 4.504 4.480 -0.001 0.000 0.305 138 M C 1.019 177.348 176.300 0.047 0.000 1.466 138 M CA -0.344 54.979 55.300 0.038 0.000 1.526 138 M CB 0.010 32.646 32.600 0.060 0.000 1.321 138 M HN 0.586 nan 8.290 nan 0.000 0.492 139 N N 1.764 120.489 118.700 0.042 0.000 2.272 139 N HA -0.204 4.535 4.740 -0.001 0.000 0.185 139 N C 0.496 176.044 175.510 0.063 0.000 1.014 139 N CA 1.374 54.451 53.050 0.044 0.000 0.870 139 N CB -0.088 38.417 38.487 0.031 0.000 0.975 139 N HN 0.625 nan 8.380 nan 0.000 0.433 140 E N -0.106 120.147 120.200 0.088 0.000 2.489 140 E HA 0.074 4.424 4.350 -0.001 0.000 0.193 140 E C -0.260 176.462 176.600 0.202 0.000 1.057 140 E CA -0.301 56.189 56.400 0.151 0.000 0.866 140 E CB 0.192 29.997 29.700 0.174 0.000 0.916 140 E HN 0.206 nan 8.360 nan 0.000 0.500 141 L N 1.827 123.114 121.223 0.106 0.000 2.265 141 L HA 0.252 4.591 4.340 -0.001 0.000 0.289 141 L C -0.870 176.022 176.870 0.037 0.000 1.033 141 L CA -0.569 54.300 54.840 0.048 0.000 0.814 141 L CB 1.146 43.224 42.059 0.032 0.000 1.203 141 L HN -0.258 nan 8.230 nan 0.000 0.423 142 D N 5.017 125.433 120.400 0.027 0.000 2.380 142 D HA 0.158 4.798 4.640 -0.001 0.000 0.230 142 D C 0.807 177.104 176.300 -0.004 0.000 1.154 142 D CA -0.236 53.782 54.000 0.029 0.000 0.859 142 D CB 0.881 41.705 40.800 0.041 0.000 1.045 142 D HN 0.487 nan 8.370 nan 0.000 0.495 143 M N 2.262 121.860 119.600 -0.003 0.000 2.562 143 M HA 0.208 4.688 4.480 -0.001 0.000 0.257 143 M C 1.091 177.432 176.300 0.068 0.000 1.099 143 M CA 0.479 55.741 55.300 -0.064 0.000 1.099 143 M CB -1.242 31.215 32.600 -0.239 0.000 1.427 143 M HN 0.611 nan 8.290 nan 0.000 0.489 144 G N 0.429 109.290 108.800 0.102 0.000 2.707 144 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.686 144 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.686 144 G C 0.290 175.296 174.900 0.177 0.000 1.315 144 G CA -0.275 44.897 45.100 0.120 0.000 0.832 144 G HN 0.345 nan 8.290 nan 0.000 0.573 145 E N -0.660 119.631 120.200 0.151 0.000 2.072 145 E HA -0.071 4.278 4.350 -0.001 0.000 0.191 145 E C 2.159 178.859 176.600 0.166 0.000 0.985 145 E CA 1.506 57.989 56.400 0.137 0.000 0.801 145 E CB 0.014 29.779 29.700 0.108 0.000 0.750 145 E HN 0.461 nan 8.360 nan 0.000 0.452 146 F N 0.656 120.662 119.950 0.092 0.000 2.084 146 F HA -0.202 4.324 4.527 -0.001 0.000 0.296 146 F C 2.100 177.993 175.800 0.155 0.000 1.111 146 F CA 1.300 59.355 58.000 0.091 0.000 1.224 146 F CB -0.304 38.726 39.000 0.050 0.000 0.991 146 F HN -0.048 nan 8.300 nan 0.000 0.471 147 F N 1.418 121.510 119.950 0.237 0.000 2.161 147 F HA -0.278 4.248 4.527 -0.001 0.000 0.300 147 F C 2.191 178.079 175.800 0.146 0.000 1.089 147 F CA 1.930 60.064 58.000 0.224 0.000 1.282 147 F CB -0.619 38.519 39.000 0.229 0.000 1.010 147 F HN -0.040 nan 8.300 nan 0.000 0.485 148 N N 0.859 119.707 118.700 0.247 0.000 2.084 148 N HA -0.181 4.558 4.740 -0.001 0.000 0.190 148 N C 2.059 177.529 175.510 -0.068 0.000 1.030 148 N CA 1.548 54.663 53.050 0.109 0.000 0.849 148 N CB -0.968 37.590 38.487 0.118 0.000 1.012 148 N HN 0.421 nan 8.380 nan 0.000 0.423 149 A N 0.603 123.353 122.820 -0.117 0.000 1.902 149 A HA -0.197 4.123 4.320 -0.001 0.000 0.217 149 A C 2.180 179.604 177.584 -0.265 0.000 1.181 149 A CA 1.303 53.222 52.037 -0.195 0.000 0.623 149 A CB -1.076 17.778 19.000 -0.243 0.000 0.818 149 A HN 0.442 nan 8.150 nan 0.000 0.443 150 Y N 0.807 120.816 120.300 -0.484 0.000 2.165 150 Y HA -0.132 4.418 4.550 -0.001 0.000 0.286 150 Y C 2.528 178.214 175.900 -0.356 0.000 1.155 150 Y CA 1.381 59.210 58.100 -0.452 0.000 1.164 150 Y CB -0.655 37.502 38.460 -0.506 0.000 0.978 150 Y HN 0.284 nan 8.280 nan 0.000 0.513 151 A N 0.296 122.730 122.820 -0.645 0.000 1.972 151 A HA -0.177 4.142 4.320 -0.001 0.000 0.219 151 A C 2.093 179.451 177.584 -0.377 0.000 1.169 151 A CA 1.615 53.290 52.037 -0.604 0.000 0.635 151 A CB -0.562 18.246 19.000 -0.321 0.000 0.810 151 A HN 0.585 nan 8.150 nan 0.000 0.446 152 Q N -0.240 119.401 119.800 -0.265 0.000 2.167 152 Q HA -0.074 4.265 4.340 -0.001 0.000 0.202 152 Q C 1.527 177.415 176.000 -0.186 0.000 0.970 152 Q CA 1.213 56.910 55.803 -0.176 0.000 0.855 152 Q CB -0.109 28.555 28.738 -0.123 0.000 0.911 152 Q HN 0.624 nan 8.270 nan 0.000 0.438 153 K N -0.237 120.019 120.400 -0.239 0.000 2.348 153 K HA 0.071 4.390 4.320 -0.001 0.000 0.194 153 K C 0.831 177.312 176.600 -0.199 0.000 1.052 153 K CA 0.029 56.206 56.287 -0.183 0.000 1.004 153 K CB 0.354 32.768 32.500 -0.145 0.000 0.873 153 K HN 0.018 nan 8.250 nan 0.000 0.523 154 T N 1.624 115.971 114.554 -0.346 0.000 2.902 154 T HA 0.029 4.379 4.350 -0.001 0.000 0.301 154 T C 0.892 175.494 174.700 -0.164 0.000 1.012 154 T CA 0.540 62.460 62.100 -0.300 0.000 1.151 154 T CB 0.563 69.080 68.868 -0.585 0.000 0.946 154 T HN 0.117 nan 8.240 nan 0.000 0.542 155 K N 2.757 123.108 120.400 -0.082 0.000 2.350 155 K HA 0.147 4.467 4.320 -0.001 0.000 0.196 155 K C 0.019 176.605 176.600 -0.023 0.000 1.084 155 K CA 0.190 56.448 56.287 -0.049 0.000 0.967 155 K CB 0.640 33.122 32.500 -0.030 0.000 0.950 155 K HN 0.564 nan 8.250 nan 0.000 0.512 156 D N 2.308 122.707 120.400 -0.002 0.000 2.739 156 D HA 0.169 4.808 4.640 -0.001 0.000 0.335 156 D C -2.657 173.675 176.300 0.054 0.000 1.216 156 D CA -1.148 52.865 54.000 0.022 0.000 0.808 156 D CB 1.496 42.310 40.800 0.023 0.000 1.121 156 D HN 0.047 nan 8.370 nan 0.000 0.499 157 P HA 0.031 nan 4.420 nan 0.000 0.269 157 P C 0.136 177.516 177.300 0.134 0.000 1.215 157 P CA 0.109 63.289 63.100 0.133 0.000 0.780 157 P CB 1.141 32.916 31.700 0.125 0.000 0.898 158 T N -3.066 111.582 114.554 0.156 0.000 2.901 158 T HA 0.218 4.568 4.350 -0.001 0.000 0.293 158 T C 1.099 175.906 174.700 0.177 0.000 1.084 158 T CA -0.525 61.657 62.100 0.137 0.000 1.008 158 T CB 1.121 70.038 68.868 0.081 0.000 1.170 158 T HN 0.549 nan 8.240 nan 0.000 0.509 159 H N 0.783 119.878 119.070 0.040 0.000 2.319 159 H HA -0.142 4.414 4.556 -0.001 0.000 0.297 159 H C 2.223 177.454 175.328 -0.163 0.000 1.097 159 H CA 1.702 57.717 56.048 -0.055 0.000 1.285 159 H CB -0.261 29.507 29.762 0.009 0.000 1.368 159 H HN 0.776 nan 8.280 nan 0.000 0.495 160 A N 0.169 122.892 122.820 -0.162 0.000 1.877 160 A HA -0.192 4.128 4.320 -0.001 0.000 0.216 160 A C 2.629 180.080 177.584 -0.221 0.000 1.186 160 A CA 2.289 54.058 52.037 -0.448 0.000 0.620 160 A CB -1.154 17.594 19.000 -0.420 0.000 0.822 160 A HN 0.729 nan 8.150 nan 0.000 0.443 161 T N -2.738 111.775 114.554 -0.067 0.000 2.777 161 T HA -0.111 4.239 4.350 -0.001 0.000 0.266 161 T C 2.025 176.753 174.700 0.047 0.000 1.040 161 T CA 1.854 63.951 62.100 -0.005 0.000 1.141 161 T CB -0.664 68.233 68.868 0.047 0.000 0.868 161 T HN 0.271 nan 8.240 nan 0.000 0.444 162 S N 0.698 116.506 115.700 0.179 0.000 2.382 162 S HA -0.024 4.445 4.470 -0.001 0.000 0.228 162 S C 1.613 176.476 174.600 0.438 0.000 1.027 162 S CA 1.060 59.492 58.200 0.387 0.000 0.991 162 S CB -0.678 62.904 63.200 0.638 0.000 0.823 162 S HN 0.659 nan 8.310 nan 0.000 0.469 163 Y N 2.476 122.762 120.300 -0.025 0.000 2.224 163 Y HA -0.079 4.471 4.550 -0.000 0.000 0.289 163 Y C 2.359 178.393 175.900 0.222 0.000 1.146 163 Y CA 1.255 59.358 58.100 0.006 0.000 1.182 163 Y CB -0.899 37.300 38.460 -0.436 0.000 0.983 163 Y HN 0.227 nan 8.280 nan 0.000 0.524 164 G N -0.390 108.511 108.800 0.169 0.000 2.446 164 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.217 164 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.217 164 G C 1.636 176.602 174.900 0.110 0.000 1.168 164 G CA 1.596 46.781 45.100 0.141 0.000 0.771 164 G HN 0.364 nan 8.290 nan 0.000 0.551 165 V N 0.734 120.692 119.914 0.075 0.000 2.358 165 V HA -0.101 4.018 4.120 -0.001 0.000 0.246 165 V C 2.327 178.587 176.094 0.275 0.000 1.047 165 V CA 1.739 64.080 62.300 0.068 0.000 1.035 165 V CB -0.753 30.945 31.823 -0.208 0.000 0.658 165 V HN 0.437 nan 8.190 nan 0.000 0.452 166 F N 2.103 122.219 119.950 0.276 0.000 2.069 166 F HA -0.193 4.333 4.527 -0.000 0.000 0.298 166 F C 2.290 178.036 175.800 -0.091 0.000 1.113 166 F CA 1.884 59.939 58.000 0.092 0.000 1.214 166 F CB -0.614 38.507 39.000 0.201 0.000 0.978 166 F HN 0.057 nan 8.300 nan 0.000 0.474 167 A N 0.835 123.447 122.820 -0.346 0.000 1.877 167 A HA -0.033 4.287 4.320 -0.001 0.000 0.216 167 A C 2.448 179.853 177.584 -0.298 0.000 1.186 167 A CA 1.887 53.653 52.037 -0.452 0.000 0.620 167 A CB -1.666 17.251 19.000 -0.138 0.000 0.822 167 A HN 0.617 nan 8.150 nan 0.000 0.443 168 A N -0.558 122.035 122.820 -0.378 0.000 1.908 168 A HA -0.095 4.224 4.320 -0.001 0.000 0.218 168 A C 2.414 179.753 177.584 -0.409 0.000 1.181 168 A CA 2.134 53.725 52.037 -0.743 0.000 0.627 168 A CB -0.876 17.544 19.000 -0.967 0.000 0.818 168 A HN 0.452 nan 8.150 nan 0.000 0.445 169 S N -0.553 114.988 115.700 -0.265 0.000 2.423 169 S HA 0.035 4.505 4.470 -0.001 0.000 0.231 169 S C 1.433 175.909 174.600 -0.205 0.000 1.014 169 S CA 1.082 59.193 58.200 -0.148 0.000 0.965 169 S CB -0.233 62.991 63.200 0.040 0.000 0.785 169 S HN 0.503 nan 8.310 nan 0.000 0.495 170 L N 0.236 121.264 121.223 -0.324 0.000 2.640 170 L HA 0.277 4.617 4.340 -0.001 0.000 0.230 170 L C 1.458 178.186 176.870 -0.238 0.000 1.123 170 L CA 0.246 54.901 54.840 -0.309 0.000 0.900 170 L CB -0.183 41.593 42.059 -0.472 0.000 1.146 170 L HN 0.449 nan 8.230 nan 0.000 0.484 171 G N 1.387 110.055 108.800 -0.220 0.000 2.147 171 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.244 171 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.244 171 G C 0.167 175.006 174.900 -0.102 0.000 1.005 171 G CA -0.217 44.795 45.100 -0.146 0.000 0.713 171 G HN 0.296 nan 8.290 nan 0.000 0.515 172 I N 1.054 121.551 120.570 -0.120 0.000 2.471 172 I HA 0.153 4.323 4.170 -0.001 0.000 0.286 172 I C 1.149 177.297 176.117 0.051 0.000 1.079 172 I CA -0.381 60.875 61.300 -0.073 0.000 1.398 172 I CB 0.917 38.824 38.000 -0.155 0.000 1.403 172 I HN 0.205 nan 8.210 nan 0.000 0.530 173 E N 5.054 125.261 120.200 0.012 0.000 2.452 173 E HA -0.102 4.248 4.350 -0.001 0.000 0.261 173 E C 0.732 177.275 176.600 -0.095 0.000 0.987 173 E CA -0.299 56.105 56.400 0.006 0.000 0.926 173 E CB 0.927 30.617 29.700 -0.017 0.000 0.934 173 E HN 0.530 nan 8.360 nan 0.000 0.452 174 L N 6.271 127.334 121.223 -0.267 0.000 2.017 174 L HA -0.197 4.143 4.340 -0.001 0.000 0.208 174 L C 2.010 178.706 176.870 -0.290 0.000 1.073 174 L CA 1.974 56.443 54.840 -0.619 0.000 0.745 174 L CB -0.328 41.259 42.059 -0.786 0.000 0.894 174 L HN 0.567 nan 8.230 nan 0.000 0.432 175 K N -0.471 119.829 120.400 -0.167 0.000 2.057 175 K HA -0.237 4.083 4.320 -0.001 0.000 0.207 175 K C 2.222 178.807 176.600 -0.024 0.000 1.049 175 K CA 1.742 57.976 56.287 -0.089 0.000 0.931 175 K CB -0.234 32.230 32.500 -0.061 0.000 0.714 175 K HN 0.328 nan 8.250 nan 0.000 0.440 176 K N 0.948 121.350 120.400 0.002 0.000 2.026 176 K HA -0.158 4.162 4.320 -0.001 0.000 0.208 176 K C 2.168 178.886 176.600 0.196 0.000 1.048 176 K CA 1.367 57.717 56.287 0.105 0.000 0.929 176 K CB -0.147 32.399 32.500 0.076 0.000 0.713 176 K HN 0.127 nan 8.250 nan 0.000 0.439 177 A N 1.334 124.214 122.820 0.099 0.000 1.908 177 A HA -0.160 4.160 4.320 -0.001 0.000 0.218 177 A C 2.150 179.918 177.584 0.308 0.000 1.181 177 A CA 1.458 53.622 52.037 0.211 0.000 0.627 177 A CB -0.663 18.372 19.000 0.060 0.000 0.818 177 A HN 0.341 nan 8.150 nan 0.000 0.445 178 L N -1.135 120.154 121.223 0.110 0.000 2.017 178 L HA -0.209 4.130 4.340 -0.001 0.000 0.208 178 L C 2.924 179.843 176.870 0.082 0.000 1.073 178 L CA 1.560 56.441 54.840 0.067 0.000 0.745 178 L CB -0.477 41.557 42.059 -0.042 0.000 0.894 178 L HN 0.366 nan 8.230 nan 0.000 0.432 179 R N -1.069 119.463 120.500 0.055 0.000 2.083 179 R HA -0.172 4.167 4.340 -0.001 0.000 0.237 179 R C 2.310 178.588 176.300 -0.036 0.000 1.137 179 R CA 1.394 57.473 56.100 -0.035 0.000 0.951 179 R CB -0.606 29.652 30.300 -0.069 0.000 0.851 179 R HN 0.513 nan 8.270 nan 0.000 0.434 180 H N -1.082 118.032 119.070 0.073 0.000 2.357 180 H HA -0.162 4.394 4.556 -0.001 0.000 0.301 180 H C 1.937 177.313 175.328 0.080 0.000 1.082 180 H CA 1.685 57.798 56.048 0.109 0.000 1.342 180 H CB -0.238 29.628 29.762 0.173 0.000 1.389 180 H HN 0.252 nan 8.280 nan 0.000 0.511 181 Y N 1.352 121.667 120.300 0.026 0.000 2.145 181 Y HA -0.220 4.330 4.550 -0.000 0.000 0.286 181 Y C 2.601 178.395 175.900 -0.177 0.000 1.145 181 Y CA 1.184 59.131 58.100 -0.255 0.000 1.148 181 Y CB -0.401 37.746 38.460 -0.521 0.000 0.981 181 Y HN 0.065 nan 8.280 nan 0.000 0.507 182 L N -0.459 120.747 121.223 -0.028 0.000 2.017 182 L HA -0.217 4.123 4.340 -0.001 0.000 0.208 182 L C 2.205 178.811 176.870 -0.441 0.000 1.073 182 L CA 2.092 56.831 54.840 -0.168 0.000 0.745 182 L CB -1.450 40.482 42.059 -0.212 0.000 0.894 182 L HN 0.421 nan 8.230 nan 0.000 0.432 183 Y N 0.272 120.284 120.300 -0.479 0.000 2.145 183 Y HA -0.229 4.320 4.550 -0.001 0.000 0.286 183 Y C 2.406 178.179 175.900 -0.213 0.000 1.145 183 Y CA 2.070 59.919 58.100 -0.417 0.000 1.148 183 Y CB -0.624 37.662 38.460 -0.290 0.000 0.981 183 Y HN 0.272 nan 8.280 nan 0.000 0.507 184 A N 0.139 122.872 122.820 -0.144 0.000 1.908 184 A HA -0.226 4.093 4.320 -0.001 0.000 0.218 184 A C 2.085 179.576 177.584 -0.155 0.000 1.181 184 A CA 1.848 53.839 52.037 -0.077 0.000 0.627 184 A CB -0.646 18.387 19.000 0.055 0.000 0.818 184 A HN 0.548 nan 8.150 nan 0.000 0.445 185 Q N -0.469 119.098 119.800 -0.389 0.000 2.084 185 Q HA -0.110 4.229 4.340 -0.001 0.000 0.202 185 Q C 2.206 177.955 176.000 -0.418 0.000 0.978 185 Q CA 2.090 57.640 55.803 -0.421 0.000 0.844 185 Q CB -1.192 27.197 28.738 -0.583 0.000 0.898 185 Q HN 0.674 nan 8.270 nan 0.000 0.426 186 T N 0.652 114.906 114.554 -0.500 0.000 2.821 186 T HA -0.104 4.245 4.350 -0.001 0.000 0.267 186 T C 1.982 176.501 174.700 -0.302 0.000 1.046 186 T CA 1.346 63.207 62.100 -0.399 0.000 1.139 186 T CB -0.238 68.506 68.868 -0.207 0.000 0.871 186 T HN 0.286 nan 8.240 nan 0.000 0.454 187 S N 1.612 117.046 115.700 -0.444 0.000 2.365 187 S HA -0.243 4.227 4.470 -0.001 0.000 0.225 187 S C 2.049 176.583 174.600 -0.110 0.000 1.039 187 S CA 2.061 60.065 58.200 -0.327 0.000 1.033 187 S CB -0.598 62.367 63.200 -0.392 0.000 0.887 187 S HN 0.617 nan 8.310 nan 0.000 0.447 188 N N 0.131 118.816 118.700 -0.026 0.000 2.120 188 N HA -0.079 4.661 4.740 -0.001 0.000 0.188 188 N C 1.920 177.473 175.510 0.071 0.000 1.024 188 N CA 1.948 55.050 53.050 0.087 0.000 0.852 188 N CB -0.279 38.407 38.487 0.333 0.000 1.003 188 N HN 0.473 nan 8.380 nan 0.000 0.424 189 M N -0.565 119.038 119.600 0.005 0.000 2.108 189 M HA -0.145 4.335 4.480 -0.001 0.000 0.261 189 M C 1.992 178.296 176.300 0.006 0.000 1.066 189 M CA 1.156 56.454 55.300 -0.004 0.000 1.107 189 M CB -0.222 32.284 32.600 -0.157 0.000 1.356 189 M HN 0.062 nan 8.290 nan 0.000 0.406 190 V N 0.387 120.281 119.914 -0.034 0.000 2.358 190 V HA -0.236 3.883 4.120 -0.001 0.000 0.246 190 V C 2.364 178.457 176.094 -0.000 0.000 1.047 190 V CA 1.272 63.562 62.300 -0.018 0.000 1.035 190 V CB -0.596 31.206 31.823 -0.035 0.000 0.658 190 V HN 0.381 nan 8.190 nan 0.000 0.452 191 I N 0.669 121.239 120.570 0.001 0.000 2.208 191 I HA -0.284 3.885 4.170 -0.001 0.000 0.245 191 I C 2.388 178.515 176.117 0.016 0.000 1.097 191 I CA 1.742 63.048 61.300 0.010 0.000 1.363 191 I CB -1.631 36.375 38.000 0.011 0.000 1.051 191 I HN 0.518 nan 8.210 nan 0.000 0.413 192 N N 0.239 118.957 118.700 0.031 0.000 2.104 192 N HA -0.199 4.540 4.740 -0.001 0.000 0.190 192 N C 2.082 177.604 175.510 0.019 0.000 1.024 192 N CA 1.879 54.951 53.050 0.037 0.000 0.853 192 N CB 0.168 38.699 38.487 0.074 0.000 1.008 192 N HN 0.323 nan 8.380 nan 0.000 0.424 193 C N -0.031 119.279 119.300 0.016 0.000 2.432 193 C HA -0.042 4.418 4.460 -0.001 0.000 0.277 193 C C 2.806 177.791 174.990 -0.008 0.000 1.249 193 C CA 0.185 59.200 59.018 -0.005 0.000 1.725 193 C CB -1.036 26.705 27.740 0.001 0.000 2.028 193 C HN 0.322 nan 8.230 nan 0.000 0.477 194 V N 1.199 121.112 119.914 -0.001 0.000 2.282 194 V HA -0.291 3.829 4.120 -0.001 0.000 0.249 194 V C 2.432 178.524 176.094 -0.002 0.000 1.057 194 V CA 2.086 64.385 62.300 -0.001 0.000 1.032 194 V CB -0.592 31.233 31.823 0.003 0.000 0.645 194 V HN 0.597 nan 8.190 nan 0.000 0.447 195 K N -0.514 119.886 120.400 0.000 0.000 2.155 195 K HA -0.051 4.268 4.320 -0.001 0.000 0.203 195 K C 2.310 178.907 176.600 -0.006 0.000 1.052 195 K CA 1.491 57.778 56.287 -0.001 0.000 0.948 195 K CB -0.155 32.346 32.500 0.002 0.000 0.728 195 K HN 0.377 nan 8.250 nan 0.000 0.448 196 S N 0.315 116.009 115.700 -0.009 0.000 2.421 196 S HA -0.016 4.454 4.470 -0.001 0.000 0.224 196 S C 2.045 176.631 174.600 -0.022 0.000 1.035 196 S CA 0.308 58.499 58.200 -0.016 0.000 0.953 196 S CB 0.149 63.338 63.200 -0.018 0.000 0.810 196 S HN -0.015 nan 8.310 nan 0.000 0.497 197 V N 3.079 122.979 119.914 -0.024 0.000 2.261 197 V HA -0.033 4.087 4.120 -0.001 0.000 0.246 197 V C -1.287 174.795 176.094 -0.019 0.000 1.047 197 V CA 1.138 63.422 62.300 -0.027 0.000 1.015 197 V CB -1.646 30.160 31.823 -0.028 0.000 0.642 197 V HN 0.437 nan 8.190 nan 0.000 0.446 198 P HA 0.516 nan 4.420 nan 0.000 0.283 198 P C -1.035 176.259 177.300 -0.010 0.000 1.278 198 P CA -0.392 62.701 63.100 -0.012 0.000 0.834 198 P CB 1.726 33.421 31.700 -0.008 0.000 1.150 199 L N -0.213 121.006 121.223 -0.008 0.000 2.279 199 L HA 0.472 4.811 4.340 -0.001 0.000 0.262 199 L C 0.860 177.729 176.870 -0.002 0.000 1.019 199 L CA -1.032 53.804 54.840 -0.006 0.000 0.823 199 L CB 1.667 43.722 42.059 -0.006 0.000 1.358 199 L HN 0.444 nan 8.230 nan 0.000 0.432 200 S N -0.352 115.347 115.700 -0.002 0.000 2.593 200 S HA 0.092 4.561 4.470 -0.001 0.000 0.269 200 S C 0.666 175.268 174.600 0.003 0.000 1.334 200 S CA -0.555 57.645 58.200 0.001 0.000 1.015 200 S CB 1.177 64.377 63.200 0.001 0.000 0.912 200 S HN 0.599 nan 8.310 nan 0.000 0.541 201 Q N 1.581 121.384 119.800 0.006 0.000 2.096 201 Q HA -0.123 4.217 4.340 -0.001 0.000 0.204 201 Q C 1.703 177.710 176.000 0.011 0.000 0.982 201 Q CA 1.552 57.361 55.803 0.010 0.000 0.850 201 Q CB -0.805 27.941 28.738 0.013 0.000 0.901 201 Q HN 0.750 nan 8.270 nan 0.000 0.422 202 N N 1.200 119.905 118.700 0.008 0.000 2.149 202 N HA -0.135 4.605 4.740 -0.001 0.000 0.188 202 N C 1.272 176.784 175.510 0.004 0.000 1.019 202 N CA 1.151 54.205 53.050 0.007 0.000 0.857 202 N CB -0.288 38.202 38.487 0.005 0.000 0.997 202 N HN 0.221 nan 8.380 nan 0.000 0.426 203 D N -0.127 120.274 120.400 0.002 0.000 2.117 203 D HA -0.045 4.594 4.640 -0.001 0.000 0.197 203 D C 1.953 178.252 176.300 -0.002 0.000 0.987 203 D CA 1.120 55.118 54.000 -0.002 0.000 0.829 203 D CB -0.666 40.132 40.800 -0.004 0.000 0.961 203 D HN 0.319 nan 8.370 nan 0.000 0.460 204 G N 0.574 109.376 108.800 0.003 0.000 2.440 204 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.218 204 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.218 204 G C 1.554 176.460 174.900 0.011 0.000 1.154 204 G CA 0.571 45.674 45.100 0.005 0.000 0.767 204 G HN 0.184 nan 8.290 nan 0.000 0.552 205 Q N 0.429 120.239 119.800 0.017 0.000 2.119 205 Q HA -0.004 4.335 4.340 -0.001 0.000 0.201 205 Q C 2.548 178.555 176.000 0.012 0.000 0.972 205 Q CA 1.043 56.861 55.803 0.026 0.000 0.847 205 Q CB -0.269 28.485 28.738 0.027 0.000 0.903 205 Q HN 0.506 nan 8.270 nan 0.000 0.433 206 K N 0.291 120.690 120.400 -0.000 0.000 2.097 206 K HA -0.050 4.269 4.320 -0.001 0.000 0.206 206 K C 2.207 178.790 176.600 -0.028 0.000 1.049 206 K CA 0.865 57.145 56.287 -0.013 0.000 0.933 206 K CB -0.116 32.376 32.500 -0.013 0.000 0.717 206 K HN 0.142 nan 8.250 nan 0.000 0.442 207 I N 1.148 121.702 120.570 -0.027 0.000 2.179 207 I HA -0.298 3.872 4.170 -0.001 0.000 0.242 207 I C 2.181 178.255 176.117 -0.072 0.000 1.088 207 I CA 1.247 62.518 61.300 -0.049 0.000 1.357 207 I CB -0.245 37.733 38.000 -0.037 0.000 1.051 207 I HN 0.112 nan 8.210 nan 0.000 0.409 208 L N -0.207 120.998 121.223 -0.030 0.000 2.083 208 L HA -0.231 4.109 4.340 -0.001 0.000 0.209 208 L C 2.537 179.385 176.870 -0.037 0.000 1.083 208 L CA 0.937 55.775 54.840 -0.002 0.000 0.752 208 L CB -0.461 41.663 42.059 0.108 0.000 0.899 208 L HN 0.287 nan 8.230 nan 0.000 0.433 209 L N -0.725 120.482 121.223 -0.026 0.000 2.027 209 L HA -0.166 4.174 4.340 -0.001 0.000 0.206 209 L C 2.581 179.391 176.870 -0.101 0.000 1.074 209 L CA 1.747 56.563 54.840 -0.040 0.000 0.745 209 L CB -0.481 41.565 42.059 -0.021 0.000 0.898 209 L HN 0.064 nan 8.230 nan 0.000 0.433 210 S N -0.528 115.106 115.700 -0.110 0.000 2.419 210 S HA -0.107 4.363 4.470 -0.001 0.000 0.235 210 S C 1.796 176.262 174.600 -0.223 0.000 1.019 210 S CA 1.267 59.388 58.200 -0.132 0.000 0.982 210 S CB -0.397 62.741 63.200 -0.103 0.000 0.789 210 S HN 0.434 nan 8.310 nan 0.000 0.490 211 L N 1.023 122.034 121.223 -0.353 0.000 2.554 211 L HA 0.035 4.375 4.340 -0.001 0.000 0.226 211 L C 2.350 178.648 176.870 -0.953 0.000 1.137 211 L CA 0.325 54.769 54.840 -0.660 0.000 0.863 211 L CB -0.338 41.216 42.059 -0.841 0.000 0.985 211 L HN 0.333 nan 8.230 nan 0.000 0.451 212 Q N -0.739 118.742 119.800 -0.532 0.000 2.084 212 Q HA -0.209 4.130 4.340 -0.001 0.000 0.202 212 Q C 2.441 178.367 176.000 -0.122 0.000 0.978 212 Q CA 1.830 57.471 55.803 -0.269 0.000 0.844 212 Q CB -0.135 28.570 28.738 -0.055 0.000 0.898 212 Q HN 0.371 nan 8.270 nan 0.000 0.426 213 S N 0.412 116.037 115.700 -0.125 0.000 2.355 213 S HA -0.060 4.409 4.470 -0.001 0.000 0.222 213 S C -0.920 173.649 174.600 -0.050 0.000 1.031 213 S CA 0.873 59.037 58.200 -0.060 0.000 0.993 213 S CB -0.768 62.397 63.200 -0.058 0.000 0.859 213 S HN 0.110 nan 8.310 nan 0.000 0.453 214 P HA -0.080 nan 4.420 nan 0.000 0.216 214 P C 0.971 178.309 177.300 0.064 0.000 1.153 214 P CA 1.007 64.066 63.100 -0.068 0.000 0.858 214 P CB -0.146 31.460 31.700 -0.156 0.000 0.789 215 F N -0.072 119.868 119.950 -0.017 0.000 2.095 215 F HA -0.184 4.342 4.527 -0.001 0.000 0.298 215 F C 2.163 177.958 175.800 -0.008 0.000 1.104 215 F CA 0.967 58.963 58.000 -0.007 0.000 1.232 215 F CB -1.790 37.214 39.000 0.007 0.000 0.987 215 F HN -0.004 nan 8.300 nan 0.000 0.475 216 N N 0.246 119.065 118.700 0.198 0.000 2.120 216 N HA -0.176 4.563 4.740 -0.001 0.000 0.188 216 N C 1.845 177.386 175.510 0.052 0.000 1.024 216 N CA 1.128 54.234 53.050 0.093 0.000 0.852 216 N CB -0.495 38.028 38.487 0.059 0.000 1.003 216 N HN 0.469 nan 8.380 nan 0.000 0.424 217 Q N 0.542 120.368 119.800 0.044 0.000 2.084 217 Q HA -0.018 4.321 4.340 -0.001 0.000 0.202 217 Q C 2.265 178.272 176.000 0.012 0.000 0.978 217 Q CA 0.862 56.675 55.803 0.017 0.000 0.844 217 Q CB -0.088 28.654 28.738 0.007 0.000 0.898 217 Q HN 0.346 nan 8.270 nan 0.000 0.426 218 L N 0.090 121.340 121.223 0.045 0.000 2.046 218 L HA -0.197 4.142 4.340 -0.001 0.000 0.208 218 L C 2.260 179.124 176.870 -0.011 0.000 1.077 218 L CA 0.994 55.851 54.840 0.029 0.000 0.747 218 L CB -0.298 41.823 42.059 0.104 0.000 0.896 218 L HN 0.267 nan 8.230 nan 0.000 0.432 219 I N -0.735 119.840 120.570 0.008 0.000 2.252 219 I HA -0.221 3.949 4.170 -0.001 0.000 0.245 219 I C 2.560 178.648 176.117 -0.048 0.000 1.102 219 I CA 0.895 62.179 61.300 -0.027 0.000 1.385 219 I CB -0.258 37.734 38.000 -0.014 0.000 1.064 219 I HN 0.244 nan 8.210 nan 0.000 0.414 220 E N 0.850 121.030 120.200 -0.033 0.000 2.077 220 E HA -0.266 4.084 4.350 -0.001 0.000 0.193 220 E C 2.027 178.589 176.600 -0.065 0.000 0.989 220 E CA 1.219 57.594 56.400 -0.043 0.000 0.800 220 E CB -0.237 29.447 29.700 -0.027 0.000 0.746 220 E HN 0.286 nan 8.360 nan 0.000 0.452 221 K N 0.603 120.957 120.400 -0.076 0.000 2.057 221 K HA -0.060 4.260 4.320 -0.001 0.000 0.206 221 K C 2.072 178.573 176.600 -0.166 0.000 1.050 221 K CA 1.606 57.823 56.287 -0.117 0.000 0.935 221 K CB -0.483 31.942 32.500 -0.124 0.000 0.715 221 K HN -0.018 nan 8.250 nan 0.000 0.439 222 T N 1.452 115.909 114.554 -0.161 0.000 2.720 222 T HA -0.128 4.222 4.350 -0.001 0.000 0.268 222 T C 1.562 176.177 174.700 -0.142 0.000 1.037 222 T CA 1.611 63.602 62.100 -0.181 0.000 1.144 222 T CB -0.221 68.552 68.868 -0.158 0.000 0.864 222 T HN 0.159 nan 8.240 nan 0.000 0.444 223 L N 0.535 121.692 121.223 -0.111 0.000 2.275 223 L HA -0.040 4.300 4.340 -0.001 0.000 0.215 223 L C 2.442 179.268 176.870 -0.073 0.000 1.119 223 L CA 1.199 55.987 54.840 -0.087 0.000 0.790 223 L CB -0.535 41.480 42.059 -0.073 0.000 0.919 223 L HN 0.363 nan 8.230 nan 0.000 0.443 224 E N -0.200 119.946 120.200 -0.091 0.000 2.318 224 E HA 0.089 4.439 4.350 -0.001 0.000 0.193 224 E C 0.548 177.092 176.600 -0.093 0.000 0.998 224 E CA -0.003 56.350 56.400 -0.080 0.000 0.859 224 E CB 0.297 29.944 29.700 -0.089 0.000 0.812 224 E HN 0.396 nan 8.360 nan 0.000 0.492 225 L N 1.580 122.717 121.223 -0.144 0.000 2.439 225 L HA 0.226 4.566 4.340 -0.001 0.000 0.259 225 L C 0.074 176.994 176.870 0.084 0.000 1.129 225 L CA -0.541 54.209 54.840 -0.150 0.000 0.803 225 L CB 0.572 42.468 42.059 -0.272 0.000 1.161 225 L HN 0.049 nan 8.230 nan 0.000 0.462 226 D N -1.836 118.780 120.400 0.359 0.000 2.798 226 D HA 0.198 4.838 4.640 -0.001 0.000 0.308 226 D C 0.183 176.576 176.300 0.155 0.000 1.187 226 D CA -0.654 53.462 54.000 0.194 0.000 1.033 226 D CB 0.633 41.514 40.800 0.135 0.000 1.445 226 D HN 0.345 nan 8.370 nan 0.000 0.550 227 E N -0.510 119.726 120.200 0.060 0.000 2.209 227 E HA -0.145 4.205 4.350 -0.001 0.000 0.196 227 E C 1.750 178.346 176.600 -0.007 0.000 0.993 227 E CA 1.794 58.211 56.400 0.029 0.000 0.819 227 E CB -0.242 29.465 29.700 0.012 0.000 0.745 227 E HN 0.470 nan 8.360 nan 0.000 0.477 228 S N -0.512 115.133 115.700 -0.092 0.000 2.474 228 S HA -0.143 4.327 4.470 -0.001 0.000 0.235 228 S C 1.255 175.707 174.600 -0.246 0.000 0.997 228 S CA 0.894 58.973 58.200 -0.202 0.000 0.949 228 S CB -0.331 62.690 63.200 -0.298 0.000 0.766 228 S HN 0.407 nan 8.310 nan 0.000 0.517 229 H N -0.116 118.999 119.070 0.075 0.000 2.575 229 H HA 0.437 4.992 4.556 -0.001 0.000 0.267 229 H C 0.269 175.699 175.328 0.169 0.000 0.966 229 H CA -0.325 55.812 56.048 0.148 0.000 1.165 229 H CB 0.050 29.954 29.762 0.237 0.000 1.433 229 H HN 0.291 nan 8.280 nan 0.000 0.544 230 L N 0.876 122.204 121.223 0.175 0.000 2.513 230 L HA 0.006 4.345 4.340 -0.001 0.000 0.272 230 L C 0.223 177.154 176.870 0.102 0.000 1.187 230 L CA 0.208 55.124 54.840 0.127 0.000 0.895 230 L CB -0.195 41.903 42.059 0.065 0.000 1.147 230 L HN 0.528 nan 8.230 nan 0.000 0.483 231 C N 2.126 121.495 119.300 0.114 0.000 4.397 231 C HA -0.191 4.268 4.460 -0.001 0.000 0.291 231 C C 1.705 176.723 174.990 0.047 0.000 1.408 231 C CA 1.096 60.159 59.018 0.076 0.000 1.971 231 C CB -3.273 24.493 27.740 0.043 0.000 1.258 231 C HN 1.050 nan 8.230 nan 0.000 0.795 232 T N -3.416 111.164 114.554 0.043 0.000 3.107 232 T HA 0.516 4.865 4.350 -0.001 0.000 0.249 232 T C 0.606 175.207 174.700 -0.164 0.000 1.096 232 T CA 0.936 63.002 62.100 -0.057 0.000 1.012 232 T CB 0.303 69.133 68.868 -0.064 0.000 0.977 232 T HN 1.146 nan 8.240 nan 0.000 0.527 233 A N 0.000 122.733 122.820 -0.144 0.000 2.254 233 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 233 A CA 0.000 51.945 52.037 -0.153 0.000 0.836 233 A CB 0.000 18.899 19.000 -0.168 0.000 0.831 233 A HN 0.000 nan 8.150 nan 0.000 0.486