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 3a1y_1_G DATA FIRST_RESID 1 DATA SEQUENCE MAHVAEWKKK EVEELAKLIK SYPVIALVDV SSMPAYPLSQ MRRLIRENGG DATA SEQUENCE LLRVSRNTLI ELAIKKAAKE LGKPELEKLV EYIDRGAGIL VTNMNPFKLY DATA SEQUENCE KFLQQNRQPX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXQPLEVGLD VLAVYEDGIV DATA SEQUENCE YTPDVLAIDE QEYIDMLQKA YMHAFNLAVN IAYPTPETIE AIIQKAFLNA DATA SEQUENCE KTVAIEAGYI TKETIQDIIG RAFRAMLLLA QQLP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.336 176.300 0.060 0.000 1.140 1 M CA 0.000 55.327 55.300 0.046 0.000 0.988 1 M CB 0.000 32.620 32.600 0.033 0.000 1.302 2 A N -0.739 122.127 122.820 0.078 0.000 2.674 2 A HA 0.223 4.543 4.320 0.000 0.000 0.274 2 A C 0.861 178.498 177.584 0.088 0.000 1.065 2 A CA -0.071 52.008 52.037 0.071 0.000 0.978 2 A CB -0.285 18.747 19.000 0.052 0.000 1.242 2 A HN 0.891 nan 8.150 nan 0.000 0.583 3 H N -0.919 118.164 119.070 0.022 0.000 2.491 3 H HA 0.195 4.751 4.556 0.000 0.000 0.290 3 H C 0.904 176.249 175.328 0.029 0.000 1.050 3 H CA 2.336 58.397 56.048 0.021 0.000 1.309 3 H CB 0.236 30.006 29.762 0.015 0.000 1.392 3 H HN 0.287 nan 8.280 nan 0.000 0.554 4 V N -1.460 118.458 119.914 0.006 0.000 6.095 4 V HA 0.645 4.765 4.120 0.000 0.000 0.305 4 V C -0.545 175.580 176.094 0.052 0.000 1.648 4 V CA -0.322 61.969 62.300 -0.014 0.000 0.696 4 V CB 0.544 32.391 31.823 0.040 0.000 1.427 4 V HN 0.363 nan 8.190 nan 0.000 0.409 5 A N 0.159 123.048 122.820 0.114 0.000 2.466 5 A HA 0.519 4.839 4.320 0.000 0.000 0.238 5 A C 0.570 178.242 177.584 0.146 0.000 1.074 5 A CA 1.028 53.166 52.037 0.169 0.000 0.774 5 A CB -0.138 19.076 19.000 0.356 0.000 1.015 5 A HN 1.233 nan 8.150 nan 0.000 0.498 6 E N -1.509 118.770 120.200 0.132 0.000 3.763 6 E HA -0.130 4.220 4.350 0.000 0.000 0.319 6 E C -0.441 176.241 176.600 0.136 0.000 0.804 6 E CA 1.243 57.707 56.400 0.106 0.000 1.196 6 E CB -1.691 28.047 29.700 0.064 0.000 1.607 6 E HN 0.686 nan 8.360 nan 0.000 0.431 7 W N 1.658 122.960 121.300 0.003 0.000 2.238 7 W HA 0.300 4.960 4.660 0.000 0.000 0.321 7 W C 0.285 176.806 176.519 0.004 0.000 1.293 7 W CA -0.132 57.215 57.345 0.004 0.000 1.204 7 W CB 0.430 29.894 29.460 0.007 0.000 1.167 7 W HN -0.140 nan 8.180 nan 0.000 0.553 8 K N 4.884 125.020 120.400 -0.440 0.000 2.276 8 K HA 0.025 4.345 4.320 0.000 0.000 0.283 8 K C 0.297 176.843 176.600 -0.090 0.000 1.044 8 K CA -0.016 56.118 56.287 -0.254 0.000 0.944 8 K CB 0.633 32.940 32.500 -0.323 0.000 1.012 8 K HN 0.311 nan 8.250 nan 0.000 0.472 9 K N 1.179 121.602 120.400 0.038 0.000 3.069 9 K HA -0.267 4.053 4.320 0.000 0.000 0.267 9 K C 0.273 177.014 176.600 0.236 0.000 1.082 9 K CA 1.248 57.604 56.287 0.115 0.000 0.782 9 K CB -0.980 31.572 32.500 0.087 0.000 1.230 9 K HN 0.623 nan 8.250 nan 0.000 0.488 10 K N -0.735 119.842 120.400 0.294 0.000 2.424 10 K HA 0.077 4.397 4.320 0.000 0.000 0.200 10 K C 1.573 178.261 176.600 0.147 0.000 1.279 10 K CA 0.362 56.789 56.287 0.233 0.000 0.918 10 K CB 0.215 32.888 32.500 0.287 0.000 1.287 10 K HN 0.088 nan 8.250 nan 0.000 0.502 11 E N 0.735 121.022 120.200 0.145 0.000 2.033 11 E HA -0.107 4.244 4.350 0.000 0.000 0.189 11 E C 1.752 178.389 176.600 0.061 0.000 0.979 11 E CA 1.353 57.805 56.400 0.087 0.000 0.802 11 E CB -0.008 29.737 29.700 0.075 0.000 0.763 11 E HN 0.150 nan 8.360 nan 0.000 0.449 12 V N 0.475 120.420 119.914 0.052 0.000 2.626 12 V HA -0.157 3.963 4.120 0.000 0.000 0.252 12 V C 2.048 178.167 176.094 0.041 0.000 1.067 12 V CA 2.350 64.670 62.300 0.033 0.000 1.081 12 V CB -0.323 31.507 31.823 0.011 0.000 0.686 12 V HN 0.431 nan 8.190 nan 0.000 0.468 13 E N 0.493 120.730 120.200 0.061 0.000 2.038 13 E HA -0.339 4.011 4.350 0.000 0.000 0.195 13 E C 2.170 178.802 176.600 0.052 0.000 1.000 13 E CA 1.937 58.373 56.400 0.060 0.000 0.803 13 E CB -0.293 29.454 29.700 0.078 0.000 0.750 13 E HN 0.809 nan 8.360 nan 0.000 0.448 14 E N 0.795 121.028 120.200 0.056 0.000 2.051 14 E HA -0.171 4.179 4.350 0.000 0.000 0.192 14 E C 2.227 178.856 176.600 0.047 0.000 0.991 14 E CA 1.291 57.721 56.400 0.051 0.000 0.799 14 E CB -0.484 29.247 29.700 0.050 0.000 0.748 14 E HN 0.394 nan 8.360 nan 0.000 0.449 15 L N 0.066 121.313 121.223 0.041 0.000 2.127 15 L HA -0.186 4.154 4.340 0.000 0.000 0.211 15 L C 2.478 179.370 176.870 0.036 0.000 1.089 15 L CA 0.989 55.848 54.840 0.033 0.000 0.757 15 L CB -0.596 41.476 42.059 0.022 0.000 0.899 15 L HN 0.319 nan 8.230 nan 0.000 0.434 16 A N 0.495 123.337 122.820 0.036 0.000 1.849 16 A HA -0.287 4.033 4.320 0.000 0.000 0.217 16 A C 2.258 179.869 177.584 0.046 0.000 1.202 16 A CA 2.140 54.198 52.037 0.034 0.000 0.629 16 A CB -0.536 18.483 19.000 0.031 0.000 0.834 16 A HN 0.330 nan 8.150 nan 0.000 0.447 17 K N -1.014 119.416 120.400 0.050 0.000 2.113 17 K HA -0.165 4.155 4.320 0.000 0.000 0.208 17 K C 1.891 178.544 176.600 0.087 0.000 1.047 17 K CA 1.415 57.737 56.287 0.057 0.000 0.928 17 K CB -0.406 32.125 32.500 0.051 0.000 0.716 17 K HN 0.352 nan 8.250 nan 0.000 0.446 18 L N 1.376 122.658 121.223 0.099 0.000 2.017 18 L HA -0.135 4.205 4.340 0.000 0.000 0.208 18 L C 1.992 178.981 176.870 0.198 0.000 1.073 18 L CA 1.530 56.463 54.840 0.155 0.000 0.745 18 L CB -0.255 41.858 42.059 0.090 0.000 0.894 18 L HN 0.140 nan 8.230 nan 0.000 0.432 19 I N -0.693 119.947 120.570 0.116 0.000 2.286 19 I HA -0.332 3.838 4.170 0.000 0.000 0.248 19 I C 2.119 178.319 176.117 0.138 0.000 1.115 19 I CA 1.339 62.705 61.300 0.110 0.000 1.392 19 I CB -0.339 37.691 38.000 0.050 0.000 1.065 19 I HN 0.231 nan 8.210 nan 0.000 0.418 20 K N 0.166 120.629 120.400 0.104 0.000 2.442 20 K HA -0.017 4.303 4.320 0.000 0.000 0.198 20 K C 1.878 178.526 176.600 0.081 0.000 1.042 20 K CA 0.828 57.165 56.287 0.084 0.000 0.958 20 K CB -0.027 32.506 32.500 0.054 0.000 0.766 20 K HN 0.170 nan 8.250 nan 0.000 0.474 21 S N -0.374 115.399 115.700 0.120 0.000 2.524 21 S HA 0.100 4.570 4.470 0.000 0.000 0.216 21 S C -0.366 174.142 174.600 -0.154 0.000 0.987 21 S CA 0.190 58.389 58.200 -0.001 0.000 0.909 21 S CB 0.126 63.334 63.200 0.012 0.000 0.781 21 S HN 0.159 nan 8.310 nan 0.000 0.521 22 Y N 0.737 121.058 120.300 0.034 0.000 2.499 22 Y HA 0.391 4.941 4.550 0.000 0.000 0.347 22 Y C -2.016 173.915 175.900 0.052 0.000 0.987 22 Y CA -2.209 55.911 58.100 0.032 0.000 1.044 22 Y CB 1.318 39.794 38.460 0.027 0.000 1.245 22 Y HN -0.124 nan 8.280 nan 0.000 0.461 23 P HA 0.007 nan 4.420 nan 0.000 0.227 23 P C -0.296 177.083 177.300 0.131 0.000 1.161 23 P CA 0.861 64.034 63.100 0.123 0.000 0.788 23 P CB 0.915 32.651 31.700 0.060 0.000 0.822 24 V N 1.494 121.497 119.914 0.148 0.000 2.443 24 V HA 0.341 4.462 4.120 0.000 0.000 0.293 24 V C -0.155 176.008 176.094 0.115 0.000 1.021 24 V CA -0.544 61.814 62.300 0.097 0.000 0.848 24 V CB 1.989 33.831 31.823 0.031 0.000 0.998 24 V HN -0.175 nan 8.190 nan 0.000 0.424 25 I N 4.514 125.181 120.570 0.161 0.000 2.411 25 I HA 0.761 4.931 4.170 0.000 0.000 0.284 25 I C 0.233 176.413 176.117 0.104 0.000 1.012 25 I CA -0.268 61.109 61.300 0.129 0.000 1.119 25 I CB 1.833 39.938 38.000 0.173 0.000 1.261 25 I HN 0.649 nan 8.210 nan 0.000 0.448 26 A N 6.463 129.310 122.820 0.045 0.000 2.340 26 A HA 0.873 5.193 4.320 0.000 0.000 0.331 26 A C -1.118 176.482 177.584 0.027 0.000 1.140 26 A CA -0.533 51.525 52.037 0.035 0.000 0.801 26 A CB 1.154 20.164 19.000 0.017 0.000 1.234 26 A HN 0.502 nan 8.150 nan 0.000 0.469 27 L N 2.139 123.382 121.223 0.034 0.000 2.282 27 L HA 0.587 4.927 4.340 0.000 0.000 0.288 27 L C 0.109 176.997 176.870 0.029 0.000 1.033 27 L CA -0.252 54.609 54.840 0.035 0.000 0.807 27 L CB 1.257 43.352 42.059 0.061 0.000 1.209 27 L HN 0.651 nan 8.230 nan 0.000 0.423 28 V N -0.384 119.541 119.914 0.019 0.000 2.864 28 V HA 0.655 4.775 4.120 0.000 0.000 0.314 28 V C -0.629 175.471 176.094 0.010 0.000 1.073 28 V CA -0.885 61.421 62.300 0.011 0.000 0.956 28 V CB 2.152 33.973 31.823 -0.003 0.000 1.023 28 V HN 0.656 nan 8.190 nan 0.000 0.435 29 D N 2.036 122.440 120.400 0.007 0.000 2.280 29 D HA 0.374 5.014 4.640 0.000 0.000 0.243 29 D C 0.715 177.010 176.300 -0.007 0.000 1.129 29 D CA 0.150 54.153 54.000 0.005 0.000 0.848 29 D CB 1.961 42.767 40.800 0.010 0.000 1.107 29 D HN 0.795 nan 8.370 nan 0.000 0.471 30 V N 1.665 121.575 119.914 -0.006 0.000 3.578 30 V HA 0.049 4.169 4.120 0.000 0.000 0.290 30 V C 1.708 177.795 176.094 -0.010 0.000 1.376 30 V CA 0.841 63.133 62.300 -0.012 0.000 1.083 30 V CB -0.239 31.578 31.823 -0.011 0.000 0.911 30 V HN 0.483 nan 8.190 nan 0.000 0.433 31 S N 2.188 117.885 115.700 -0.005 0.000 2.442 31 S HA -0.184 4.286 4.470 0.000 0.000 0.236 31 S C 1.964 176.561 174.600 -0.004 0.000 1.007 31 S CA 1.648 59.846 58.200 -0.003 0.000 0.965 31 S CB -0.843 62.357 63.200 0.001 0.000 0.773 31 S HN 1.051 nan 8.310 nan 0.000 0.504 32 S N 0.912 116.606 115.700 -0.009 0.000 2.527 32 S HA 0.260 4.730 4.470 0.000 0.000 0.222 32 S C 0.735 175.328 174.600 -0.012 0.000 0.985 32 S CA -0.234 57.960 58.200 -0.011 0.000 0.921 32 S CB -0.604 62.587 63.200 -0.015 0.000 0.772 32 S HN 0.516 nan 8.310 nan 0.000 0.529 33 M N 2.776 122.368 119.600 -0.014 0.000 2.113 33 M HA 0.438 4.918 4.480 0.000 0.000 0.352 33 M C -2.618 173.681 176.300 -0.003 0.000 1.170 33 M CA -1.897 53.394 55.300 -0.016 0.000 1.053 33 M CB 0.681 33.263 32.600 -0.030 0.000 1.601 33 M HN -0.050 nan 8.290 nan 0.000 0.459 34 P HA 0.113 nan 4.420 nan 0.000 0.271 34 P C 0.341 177.661 177.300 0.034 0.000 1.244 34 P CA -0.072 63.044 63.100 0.027 0.000 0.793 34 P CB 0.549 32.275 31.700 0.043 0.000 0.984 35 A N 0.550 123.402 122.820 0.052 0.000 1.908 35 A HA -0.250 4.070 4.320 0.000 0.000 0.218 35 A C 2.127 179.760 177.584 0.081 0.000 1.181 35 A CA 1.727 53.798 52.037 0.057 0.000 0.627 35 A CB -1.796 17.242 19.000 0.063 0.000 0.818 35 A HN 0.685 nan 8.150 nan 0.000 0.445 36 Y N 1.025 121.323 120.300 -0.003 0.000 2.153 36 Y HA -0.011 4.539 4.550 0.000 0.000 0.289 36 Y C -0.717 175.180 175.900 -0.005 0.000 1.127 36 Y CA 1.646 59.744 58.100 -0.003 0.000 1.131 36 Y CB -1.202 37.256 38.460 -0.003 0.000 0.995 36 Y HN 0.242 nan 8.280 nan 0.000 0.505 37 P HA -0.230 nan 4.420 nan 0.000 0.216 37 P C 1.798 178.987 177.300 -0.185 0.000 1.153 37 P CA 1.785 64.768 63.100 -0.196 0.000 0.858 37 P CB -0.200 31.468 31.700 -0.053 0.000 0.789 38 L N -0.841 120.316 121.223 -0.110 0.000 2.046 38 L HA -0.095 4.245 4.340 0.000 0.000 0.208 38 L C 2.407 179.214 176.870 -0.105 0.000 1.077 38 L CA 1.995 56.785 54.840 -0.084 0.000 0.747 38 L CB -1.583 40.451 42.059 -0.041 0.000 0.896 38 L HN -0.112 nan 8.230 nan 0.000 0.432 39 S N -1.203 114.419 115.700 -0.130 0.000 2.370 39 S HA -0.217 4.254 4.470 0.000 0.000 0.226 39 S C 1.969 176.460 174.600 -0.182 0.000 1.033 39 S CA 1.336 59.460 58.200 -0.126 0.000 1.011 39 S CB -0.240 62.907 63.200 -0.088 0.000 0.852 39 S HN 0.601 nan 8.310 nan 0.000 0.457 40 Q N 0.058 119.662 119.800 -0.328 0.000 2.119 40 Q HA 0.011 4.352 4.340 0.000 0.000 0.201 40 Q C 2.207 178.121 176.000 -0.142 0.000 0.972 40 Q CA 0.963 56.600 55.803 -0.276 0.000 0.847 40 Q CB -0.470 28.030 28.738 -0.397 0.000 0.903 40 Q HN 0.482 nan 8.270 nan 0.000 0.433 41 M N 0.270 119.793 119.600 -0.128 0.000 2.086 41 M HA -0.125 4.355 4.480 0.000 0.000 0.261 41 M C 2.072 178.360 176.300 -0.019 0.000 1.067 41 M CA 1.483 56.742 55.300 -0.068 0.000 1.116 41 M CB -0.792 31.764 32.600 -0.073 0.000 1.348 41 M HN 0.164 nan 8.290 nan 0.000 0.407 42 R N -0.749 119.730 120.500 -0.034 0.000 2.096 42 R HA -0.170 4.170 4.340 0.000 0.000 0.240 42 R C 2.331 178.629 176.300 -0.004 0.000 1.139 42 R CA 1.430 57.520 56.100 -0.016 0.000 0.952 42 R CB -0.409 29.876 30.300 -0.024 0.000 0.854 42 R HN 0.419 nan 8.270 nan 0.000 0.436 43 R N 0.238 120.730 120.500 -0.014 0.000 2.083 43 R HA -0.141 4.199 4.340 0.000 0.000 0.237 43 R C 2.284 178.600 176.300 0.026 0.000 1.137 43 R CA 1.131 57.231 56.100 -0.000 0.000 0.951 43 R CB -0.474 29.818 30.300 -0.013 0.000 0.851 43 R HN 0.106 nan 8.270 nan 0.000 0.434 44 L N 1.074 122.326 121.223 0.048 0.000 2.042 44 L HA -0.160 4.180 4.340 0.000 0.000 0.210 44 L C 2.151 179.120 176.870 0.165 0.000 1.076 44 L CA 1.585 56.505 54.840 0.133 0.000 0.749 44 L CB -0.522 41.635 42.059 0.163 0.000 0.893 44 L HN 0.153 nan 8.230 nan 0.000 0.432 45 I N -1.258 119.393 120.570 0.135 0.000 2.286 45 I HA -0.308 3.862 4.170 0.000 0.000 0.248 45 I C 2.578 178.683 176.117 -0.019 0.000 1.115 45 I CA 0.976 62.313 61.300 0.062 0.000 1.392 45 I CB -0.243 37.792 38.000 0.059 0.000 1.065 45 I HN 0.220 nan 8.210 nan 0.000 0.418 46 R N 0.636 121.136 120.500 0.000 0.000 2.081 46 R HA -0.164 4.176 4.340 0.000 0.000 0.235 46 R C 2.023 178.320 176.300 -0.005 0.000 1.131 46 R CA 1.384 57.482 56.100 -0.002 0.000 0.960 46 R CB -0.282 30.022 30.300 0.007 0.000 0.856 46 R HN 0.424 nan 8.270 nan 0.000 0.436 47 E N 0.065 120.265 120.200 0.000 0.000 2.409 47 E HA -0.122 4.228 4.350 0.000 0.000 0.198 47 E C 0.275 176.851 176.600 -0.041 0.000 1.024 47 E CA 0.780 57.178 56.400 -0.004 0.000 0.861 47 E CB 0.004 29.715 29.700 0.017 0.000 0.788 47 E HN 0.362 nan 8.360 nan 0.000 0.521 48 N N -0.824 117.820 118.700 -0.094 0.000 2.338 48 N HA 0.175 4.915 4.740 0.000 0.000 0.251 48 N C -0.043 175.368 175.510 -0.164 0.000 1.199 48 N CA 0.278 53.208 53.050 -0.199 0.000 0.879 48 N CB 1.745 39.939 38.487 -0.488 0.000 1.159 48 N HN 0.130 nan 8.380 nan 0.000 0.514 49 G N -0.899 107.863 108.800 -0.064 0.000 2.130 49 G HA2 -0.098 3.862 3.960 0.000 0.000 0.216 49 G HA3 -0.098 3.862 3.960 0.000 0.000 0.216 49 G C 0.249 175.195 174.900 0.076 0.000 0.999 49 G CA -0.219 44.886 45.100 0.009 0.000 0.686 49 G HN 0.641 nan 8.290 nan 0.000 0.515 50 G N -1.066 107.734 108.800 0.001 0.000 2.682 50 G HA2 0.926 4.886 3.960 0.000 0.000 0.303 50 G HA3 0.926 4.886 3.960 0.000 0.000 0.303 50 G C -0.998 173.824 174.900 -0.131 0.000 1.341 50 G CA 0.017 45.060 45.100 -0.096 0.000 0.784 50 G HN 1.445 nan 8.290 nan 0.000 0.497 51 L N -2.001 119.083 121.223 -0.232 0.000 2.671 51 L HA 0.899 5.240 4.340 0.000 0.000 0.259 51 L C -2.183 174.605 176.870 -0.137 0.000 1.021 51 L CA -0.967 53.785 54.840 -0.146 0.000 0.871 51 L CB 1.181 43.174 42.059 -0.110 0.000 1.472 51 L HN 0.836 nan 8.230 nan 0.000 0.410 52 L N 1.788 122.965 121.223 -0.077 0.000 2.346 52 L HA 0.770 5.110 4.340 0.000 0.000 0.276 52 L C -0.705 176.140 176.870 -0.041 0.000 1.006 52 L CA -0.072 54.734 54.840 -0.056 0.000 0.817 52 L CB 1.390 43.429 42.059 -0.033 0.000 1.272 52 L HN 0.669 nan 8.230 nan 0.000 0.421 53 R N 3.957 124.436 120.500 -0.036 0.000 2.561 53 R HA 0.664 5.004 4.340 0.000 0.000 0.297 53 R C -1.343 174.951 176.300 -0.011 0.000 0.969 53 R CA -0.740 55.348 56.100 -0.019 0.000 0.879 53 R CB 1.979 32.268 30.300 -0.018 0.000 1.178 53 R HN 0.539 nan 8.270 nan 0.000 0.445 54 V N -0.602 119.310 119.914 -0.004 0.000 2.435 54 V HA 0.887 5.007 4.120 0.000 0.000 0.290 54 V C -0.133 175.963 176.094 0.004 0.000 1.030 54 V CA -0.216 62.084 62.300 -0.000 0.000 0.881 54 V CB 1.789 33.612 31.823 0.000 0.000 0.983 54 V HN 0.787 nan 8.190 nan 0.000 0.445 55 S N 3.194 118.895 115.700 0.003 0.000 2.724 55 S HA 0.697 5.167 4.470 0.000 0.000 0.278 55 S C -0.094 174.506 174.600 0.001 0.000 1.190 55 S CA -0.581 57.621 58.200 0.004 0.000 0.860 55 S CB 2.058 65.261 63.200 0.005 0.000 1.206 55 S HN 0.943 nan 8.310 nan 0.000 0.507 56 R N 1.007 121.505 120.500 -0.003 0.000 2.450 56 R HA 0.448 4.788 4.340 0.000 0.000 0.149 56 R C 1.365 177.659 176.300 -0.009 0.000 1.895 56 R CA 0.757 56.853 56.100 -0.005 0.000 1.488 56 R CB -1.104 29.192 30.300 -0.008 0.000 1.316 56 R HN 0.595 nan 8.270 nan 0.000 0.474 57 N N -0.739 117.952 118.700 -0.015 0.000 2.415 57 N HA -0.065 4.675 4.740 0.000 0.000 0.176 57 N C 0.876 176.373 175.510 -0.021 0.000 1.042 57 N CA 1.303 54.341 53.050 -0.020 0.000 0.902 57 N CB 0.305 38.776 38.487 -0.027 0.000 0.986 57 N HN 0.481 nan 8.380 nan 0.000 0.447 58 T N -1.657 112.885 114.554 -0.019 0.000 3.055 58 T HA 0.008 4.358 4.350 0.000 0.000 0.265 58 T C 1.816 176.511 174.700 -0.008 0.000 1.111 58 T CA 0.262 62.351 62.100 -0.017 0.000 1.118 58 T CB -0.233 68.626 68.868 -0.015 0.000 0.909 58 T HN 0.108 nan 8.240 nan 0.000 0.501 59 L N 1.195 122.415 121.223 -0.005 0.000 2.017 59 L HA 0.232 4.573 4.340 0.000 0.000 0.208 59 L C 1.369 178.236 176.870 -0.004 0.000 1.073 59 L CA 0.905 55.744 54.840 -0.002 0.000 0.745 59 L CB -0.365 41.694 42.059 0.001 0.000 0.894 59 L HN 0.515 nan 8.230 nan 0.000 0.432 60 I N -0.372 120.194 120.570 -0.007 0.000 2.671 60 I HA 0.015 4.185 4.170 0.000 0.000 0.285 60 I C 0.628 176.736 176.117 -0.015 0.000 1.148 60 I CA 0.536 61.830 61.300 -0.010 0.000 1.386 60 I CB 0.330 38.322 38.000 -0.012 0.000 1.406 60 I HN 0.451 nan 8.210 nan 0.000 0.540 61 E N 5.409 125.600 120.200 -0.016 0.000 3.883 61 E HA -0.133 4.217 4.350 0.000 0.000 0.382 61 E C 0.126 176.715 176.600 -0.018 0.000 0.492 61 E CA 0.035 56.426 56.400 -0.015 0.000 1.436 61 E CB -1.079 28.614 29.700 -0.011 0.000 2.461 61 E HN 0.669 nan 8.360 nan 0.000 0.317 62 L N 1.702 122.910 121.223 -0.024 0.000 2.197 62 L HA -0.046 4.294 4.340 0.000 0.000 0.215 62 L C 2.792 179.628 176.870 -0.056 0.000 1.095 62 L CA 2.301 57.114 54.840 -0.045 0.000 0.764 62 L CB -1.348 40.682 42.059 -0.049 0.000 0.897 62 L HN 0.403 nan 8.230 nan 0.000 0.436 63 A N -0.091 122.706 122.820 -0.039 0.000 1.858 63 A HA -0.212 4.108 4.320 0.000 0.000 0.216 63 A C 2.298 179.866 177.584 -0.028 0.000 1.190 63 A CA 1.819 53.835 52.037 -0.035 0.000 0.617 63 A CB -0.793 18.191 19.000 -0.026 0.000 0.827 63 A HN 0.419 nan 8.150 nan 0.000 0.443 64 I N -1.070 119.489 120.570 -0.019 0.000 2.493 64 I HA -0.188 3.982 4.170 0.000 0.000 0.254 64 I C 1.673 177.784 176.117 -0.009 0.000 1.160 64 I CA 1.872 63.166 61.300 -0.010 0.000 1.445 64 I CB -0.049 37.950 38.000 -0.003 0.000 1.086 64 I HN 0.083 nan 8.210 nan 0.000 0.433 65 K N 0.954 121.345 120.400 -0.015 0.000 2.076 65 K HA -0.051 4.269 4.320 0.000 0.000 0.204 65 K C 2.035 178.618 176.600 -0.027 0.000 1.051 65 K CA 0.946 57.225 56.287 -0.013 0.000 0.949 65 K CB -1.017 31.477 32.500 -0.010 0.000 0.726 65 K HN 0.264 nan 8.250 nan 0.000 0.443 66 K N 1.817 122.184 120.400 -0.056 0.000 2.063 66 K HA -0.025 4.295 4.320 0.000 0.000 0.208 66 K C 1.956 178.537 176.600 -0.031 0.000 1.048 66 K CA 1.545 57.791 56.287 -0.068 0.000 0.928 66 K CB -0.248 32.193 32.500 -0.098 0.000 0.713 66 K HN 0.082 nan 8.250 nan 0.000 0.442 67 A N 1.057 123.864 122.820 -0.023 0.000 1.858 67 A HA -0.043 4.277 4.320 0.000 0.000 0.216 67 A C 2.365 179.948 177.584 -0.002 0.000 1.190 67 A CA 2.165 54.195 52.037 -0.010 0.000 0.617 67 A CB -0.901 18.093 19.000 -0.009 0.000 0.827 67 A HN 0.415 nan 8.150 nan 0.000 0.443 68 A N -0.322 122.498 122.820 -0.000 0.000 2.186 68 A HA -0.034 4.286 4.320 0.000 0.000 0.219 68 A C 1.437 179.027 177.584 0.010 0.000 1.159 68 A CA 1.775 53.816 52.037 0.007 0.000 0.680 68 A CB -0.447 18.558 19.000 0.010 0.000 0.787 68 A HN 0.780 nan 8.150 nan 0.000 0.467 69 K N -2.304 118.101 120.400 0.009 0.000 1.728 69 K HA 0.481 4.801 4.320 0.000 0.000 0.279 69 K C 0.362 176.972 176.600 0.016 0.000 0.920 69 K CA -0.232 56.066 56.287 0.017 0.000 0.809 69 K CB 0.325 32.842 32.500 0.028 0.000 2.860 69 K HN -0.079 nan 8.250 nan 0.000 1.027 70 E N 0.613 120.830 120.200 0.028 0.000 2.583 70 E HA 0.100 4.450 4.350 0.000 0.000 0.213 70 E C 0.121 176.744 176.600 0.038 0.000 0.989 70 E CA -0.168 56.250 56.400 0.031 0.000 0.991 70 E CB 0.451 30.172 29.700 0.036 0.000 1.040 70 E HN 0.392 nan 8.360 nan 0.000 0.481 71 L N -0.977 120.267 121.223 0.034 0.000 2.793 71 L HA 0.607 4.947 4.340 0.000 0.000 0.188 71 L C 1.148 178.040 176.870 0.036 0.000 1.949 71 L CA 0.002 54.878 54.840 0.061 0.000 2.556 71 L CB -0.911 41.207 42.059 0.098 0.000 2.898 71 L HN 0.045 nan 8.230 nan 0.000 0.621 72 G N -0.575 108.247 108.800 0.037 0.000 4.775 72 G HA2 0.279 4.240 3.960 0.000 0.000 0.222 72 G HA3 0.279 4.240 3.960 0.000 0.000 0.222 72 G C 0.087 174.981 174.900 -0.010 0.000 0.974 72 G CA -0.051 45.063 45.100 0.024 0.000 0.614 72 G HN 0.615 nan 8.290 nan 0.000 0.427 73 K N -0.442 119.828 120.400 -0.218 0.000 2.387 73 K HA 0.395 4.715 4.320 0.000 0.000 0.203 73 K C -1.944 174.523 176.600 -0.221 0.000 1.030 73 K CA -0.544 55.481 56.287 -0.436 0.000 1.099 73 K CB 1.058 32.739 32.500 -1.365 0.000 0.863 73 K HN 0.355 nan 8.250 nan 0.000 0.529 74 P HA 0.219 nan 4.420 nan 0.000 0.329 74 P C 0.279 177.561 177.300 -0.031 0.000 1.293 74 P CA -0.253 62.801 63.100 -0.077 0.000 0.813 74 P CB 0.814 32.475 31.700 -0.065 0.000 1.960 75 E N -0.830 119.354 120.200 -0.026 0.000 2.005 75 E HA -0.072 4.278 4.350 0.000 0.000 0.191 75 E C 2.012 178.602 176.600 -0.016 0.000 0.987 75 E CA 0.597 56.986 56.400 -0.019 0.000 0.814 75 E CB -0.597 29.090 29.700 -0.021 0.000 0.772 75 E HN 0.067 nan 8.360 nan 0.000 0.453 76 L N 1.069 122.281 121.223 -0.018 0.000 2.158 76 L HA -0.283 4.057 4.340 0.000 0.000 0.249 76 L C 2.029 178.895 176.870 -0.007 0.000 1.097 76 L CA 1.869 56.701 54.840 -0.013 0.000 0.844 76 L CB -1.041 41.010 42.059 -0.013 0.000 0.940 76 L HN 0.387 nan 8.230 nan 0.000 0.436 77 E N 0.008 120.207 120.200 -0.002 0.000 2.445 77 E HA -0.002 4.349 4.350 0.000 0.000 0.189 77 E C 0.813 177.423 176.600 0.017 0.000 1.069 77 E CA -0.046 56.357 56.400 0.006 0.000 0.871 77 E CB 0.346 30.052 29.700 0.010 0.000 0.991 77 E HN 0.323 nan 8.360 nan 0.000 0.481 78 K N -0.096 120.314 120.400 0.017 0.000 2.829 78 K HA 0.156 4.476 4.320 0.000 0.000 0.302 78 K C 1.378 178.001 176.600 0.037 0.000 1.028 78 K CA -0.202 56.110 56.287 0.041 0.000 1.054 78 K CB 0.469 32.997 32.500 0.047 0.000 1.279 78 K HN -0.078 nan 8.250 nan 0.000 0.485 79 L N -0.625 120.635 121.223 0.061 0.000 2.738 79 L HA 0.144 4.484 4.340 0.000 0.000 0.178 79 L C 0.284 177.105 176.870 -0.081 0.000 1.281 79 L CA -0.121 54.739 54.840 0.034 0.000 0.864 79 L CB 0.380 42.532 42.059 0.155 0.000 1.224 79 L HN 0.406 nan 8.230 nan 0.000 0.520 80 V N -2.282 117.494 119.914 -0.230 0.000 3.317 80 V HA 0.240 4.360 4.120 0.000 0.000 0.363 80 V C -0.346 175.472 176.094 -0.459 0.000 1.205 80 V CA -0.804 61.277 62.300 -0.365 0.000 1.598 80 V CB 0.245 31.805 31.823 -0.438 0.000 0.958 80 V HN 0.373 nan 8.190 nan 0.000 0.534 81 E N 1.285 121.379 120.200 -0.178 0.000 2.806 81 E HA -0.210 4.141 4.350 0.000 0.000 0.304 81 E C 0.101 176.664 176.600 -0.062 0.000 0.741 81 E CA 0.750 57.128 56.400 -0.037 0.000 1.133 81 E CB -0.113 29.580 29.700 -0.012 0.000 0.669 81 E HN 0.725 nan 8.360 nan 0.000 0.466 82 Y N 2.972 123.279 120.300 0.011 0.000 2.665 82 Y HA 0.026 4.576 4.550 0.000 0.000 0.320 82 Y C 1.058 176.966 175.900 0.013 0.000 1.204 82 Y CA -0.019 58.091 58.100 0.015 0.000 1.315 82 Y CB -0.227 38.248 38.460 0.025 0.000 1.033 82 Y HN 0.509 nan 8.280 nan 0.000 0.509 83 I N 2.003 122.638 120.570 0.108 0.000 2.752 83 I HA -0.064 4.106 4.170 0.000 0.000 0.287 83 I C 0.164 176.307 176.117 0.042 0.000 1.188 83 I CA 0.150 61.490 61.300 0.067 0.000 1.427 83 I CB 0.333 38.355 38.000 0.037 0.000 1.365 83 I HN 0.264 nan 8.210 nan 0.000 0.585 84 D N 6.428 126.851 120.400 0.039 0.000 2.687 84 D HA 0.292 4.932 4.640 0.000 0.000 0.264 84 D C -0.432 175.877 176.300 0.016 0.000 1.091 84 D CA -0.894 53.121 54.000 0.024 0.000 1.123 84 D CB 0.501 41.319 40.800 0.029 0.000 1.407 84 D HN 0.371 nan 8.370 nan 0.000 0.591 85 R N -0.739 119.767 120.500 0.010 0.000 2.522 85 R HA 0.379 4.719 4.340 0.000 0.000 0.284 85 R C 0.819 177.123 176.300 0.007 0.000 1.032 85 R CA 1.047 57.151 56.100 0.006 0.000 1.049 85 R CB -0.330 29.973 30.300 0.004 0.000 0.956 85 R HN 0.775 nan 8.270 nan 0.000 0.422 86 G N 2.513 111.316 108.800 0.005 0.000 2.323 86 G HA2 -0.311 3.650 3.960 0.000 0.000 0.292 86 G HA3 -0.311 3.650 3.960 0.000 0.000 0.292 86 G C 0.025 174.929 174.900 0.007 0.000 1.040 86 G CA 0.360 45.463 45.100 0.005 0.000 0.942 86 G HN 0.854 nan 8.290 nan 0.000 0.506 87 A N -0.611 122.216 122.820 0.011 0.000 2.340 87 A HA 0.849 5.169 4.320 0.000 0.000 0.268 87 A C 0.978 178.567 177.584 0.009 0.000 1.100 87 A CA 0.645 52.691 52.037 0.015 0.000 0.803 87 A CB 1.072 20.087 19.000 0.026 0.000 1.043 87 A HN 1.740 nan 8.150 nan 0.000 0.488 88 G N -0.557 108.247 108.800 0.006 0.000 2.568 88 G HA2 0.566 4.526 3.960 0.000 0.000 0.313 88 G HA3 0.566 4.526 3.960 0.000 0.000 0.313 88 G C -1.051 173.849 174.900 0.000 0.000 1.227 88 G CA -0.579 44.521 45.100 -0.000 0.000 0.979 88 G HN 0.895 nan 8.290 nan 0.000 0.486 89 I N 0.409 120.974 120.570 -0.008 0.000 2.406 89 I HA 0.547 4.717 4.170 0.000 0.000 0.290 89 I C -1.315 174.780 176.117 -0.036 0.000 0.999 89 I CA -1.100 60.192 61.300 -0.013 0.000 1.124 89 I CB 1.705 39.700 38.000 -0.009 0.000 1.289 89 I HN 0.355 nan 8.210 nan 0.000 0.441 90 L N 9.942 131.142 121.223 -0.039 0.000 2.319 90 L HA 0.618 4.958 4.340 0.000 0.000 0.281 90 L C -1.095 175.712 176.870 -0.105 0.000 1.005 90 L CA -0.663 54.134 54.840 -0.072 0.000 0.828 90 L CB 1.432 43.465 42.059 -0.042 0.000 1.227 90 L HN 0.369 nan 8.230 nan 0.000 0.415 91 V N 2.286 122.067 119.914 -0.222 0.000 2.472 91 V HA 0.951 5.071 4.120 0.000 0.000 0.290 91 V C -0.064 175.734 176.094 -0.493 0.000 1.037 91 V CA 0.060 62.156 62.300 -0.340 0.000 0.908 91 V CB 1.118 32.657 31.823 -0.474 0.000 0.985 91 V HN 1.031 nan 8.190 nan 0.000 0.454 92 T N 2.049 116.491 114.554 -0.187 0.000 2.802 92 T HA 0.381 4.731 4.350 0.000 0.000 0.311 92 T C 0.027 174.859 174.700 0.221 0.000 1.405 92 T CA -0.486 61.617 62.100 0.005 0.000 1.016 92 T CB 2.011 70.844 68.868 -0.059 0.000 1.352 92 T HN 0.762 nan 8.240 nan 0.000 0.498 93 N N 1.380 120.196 118.700 0.195 0.000 2.353 93 N HA 0.155 4.896 4.740 0.000 0.000 0.185 93 N C 0.419 175.942 175.510 0.021 0.000 1.098 93 N CA 0.070 53.182 53.050 0.103 0.000 0.872 93 N CB 0.161 38.688 38.487 0.066 0.000 0.970 93 N HN 0.563 nan 8.380 nan 0.000 0.467 94 M N 1.723 121.314 119.600 -0.014 0.000 2.238 94 M HA 0.007 4.487 4.480 0.000 0.000 0.350 94 M C 0.669 176.948 176.300 -0.035 0.000 1.321 94 M CA -0.076 55.193 55.300 -0.052 0.000 1.097 94 M CB 0.395 32.930 32.600 -0.108 0.000 1.713 94 M HN 0.032 nan 8.290 nan 0.000 0.455 95 N N 5.343 124.025 118.700 -0.030 0.000 2.294 95 N HA -0.049 4.691 4.740 0.000 0.000 0.248 95 N C -2.086 173.394 175.510 -0.050 0.000 1.242 95 N CA -0.629 52.404 53.050 -0.028 0.000 0.848 95 N CB 0.862 39.351 38.487 0.003 0.000 1.084 95 N HN 0.317 nan 8.380 nan 0.000 0.457 96 P HA -0.082 nan 4.420 nan 0.000 0.216 96 P C 0.977 178.117 177.300 -0.266 0.000 1.150 96 P CA 1.386 64.315 63.100 -0.285 0.000 0.837 96 P CB -0.009 31.298 31.700 -0.654 0.000 0.786 97 F N 0.158 120.006 119.950 -0.170 0.000 2.146 97 F HA -0.112 4.415 4.527 0.000 0.000 0.298 97 F C 2.452 178.260 175.800 0.014 0.000 1.096 97 F CA 1.338 59.286 58.000 -0.086 0.000 1.275 97 F CB -0.785 38.135 39.000 -0.133 0.000 1.008 97 F HN -0.199 nan 8.300 nan 0.000 0.480 98 K N 0.818 121.318 120.400 0.167 0.000 2.057 98 K HA -0.190 4.130 4.320 0.000 0.000 0.207 98 K C 1.955 178.636 176.600 0.135 0.000 1.049 98 K CA 1.236 57.594 56.287 0.118 0.000 0.931 98 K CB -0.799 31.729 32.500 0.047 0.000 0.714 98 K HN 0.169 nan 8.250 nan 0.000 0.440 99 L N 0.146 121.420 121.223 0.085 0.000 2.012 99 L HA -0.174 4.166 4.340 0.000 0.000 0.210 99 L C 2.128 179.099 176.870 0.169 0.000 1.073 99 L CA 1.930 56.836 54.840 0.110 0.000 0.748 99 L CB -0.917 41.164 42.059 0.036 0.000 0.891 99 L HN 0.402 nan 8.230 nan 0.000 0.431 100 Y N 0.291 120.598 120.300 0.011 0.000 2.145 100 Y HA -0.311 4.239 4.550 0.000 0.000 0.286 100 Y C 2.756 178.679 175.900 0.039 0.000 1.145 100 Y CA 2.473 60.571 58.100 -0.003 0.000 1.148 100 Y CB -0.197 38.222 38.460 -0.068 0.000 0.981 100 Y HN 0.232 nan 8.280 nan 0.000 0.507 101 K N -0.589 119.961 120.400 0.249 0.000 2.026 101 K HA -0.245 4.075 4.320 0.000 0.000 0.208 101 K C 2.148 178.785 176.600 0.062 0.000 1.048 101 K CA 1.707 58.088 56.287 0.157 0.000 0.929 101 K CB -0.660 31.949 32.500 0.182 0.000 0.713 101 K HN 0.372 nan 8.250 nan 0.000 0.439 102 F N 1.286 121.222 119.950 -0.022 0.000 2.091 102 F HA -0.251 4.276 4.527 0.000 0.000 0.299 102 F C 1.652 177.404 175.800 -0.079 0.000 1.103 102 F CA 1.286 59.261 58.000 -0.041 0.000 1.228 102 F CB -0.285 38.697 39.000 -0.029 0.000 0.984 102 F HN 0.015 nan 8.300 nan 0.000 0.477 103 L N 0.150 121.271 121.223 -0.170 0.000 2.141 103 L HA -0.156 4.184 4.340 0.000 0.000 0.209 103 L C 2.354 179.034 176.870 -0.317 0.000 1.094 103 L CA 1.410 56.079 54.840 -0.284 0.000 0.763 103 L CB -1.473 40.489 42.059 -0.161 0.000 0.908 103 L HN 0.181 nan 8.230 nan 0.000 0.437 104 Q N -0.568 119.043 119.800 -0.316 0.000 2.079 104 Q HA -0.129 4.211 4.340 0.000 0.000 0.200 104 Q C 2.147 178.030 176.000 -0.196 0.000 0.974 104 Q CA 1.420 57.061 55.803 -0.269 0.000 0.840 104 Q CB -0.109 28.476 28.738 -0.255 0.000 0.898 104 Q HN 0.548 nan 8.270 nan 0.000 0.430 105 Q N -0.546 119.133 119.800 -0.202 0.000 2.392 105 Q HA 0.137 4.477 4.340 0.000 0.000 0.203 105 Q C -0.226 175.637 176.000 -0.228 0.000 0.917 105 Q CA 0.020 55.724 55.803 -0.165 0.000 0.939 105 Q CB 0.584 29.261 28.738 -0.102 0.000 1.063 105 Q HN 0.265 nan 8.270 nan 0.000 0.516 106 N N 1.361 119.843 118.700 -0.364 0.000 3.012 106 N HA 0.144 4.884 4.740 0.000 0.000 0.270 106 N C -0.228 175.107 175.510 -0.291 0.000 1.469 106 N CA -0.087 52.730 53.050 -0.388 0.000 0.928 106 N CB 0.753 38.819 38.487 -0.702 0.000 1.219 106 N HN 0.034 nan 8.380 nan 0.000 0.492 107 R N 0.381 120.765 120.500 -0.193 0.000 2.363 107 R HA 0.042 4.382 4.340 0.000 0.000 0.236 107 R C 0.458 176.688 176.300 -0.118 0.000 0.966 107 R CA -0.028 55.985 56.100 -0.144 0.000 1.100 107 R CB -0.304 29.931 30.300 -0.108 0.000 1.125 107 R HN 0.504 nan 8.270 nan 0.000 0.514 108 Q N 2.075 121.797 119.800 -0.130 0.000 2.295 108 Q HA 0.210 4.550 4.340 0.000 0.000 0.259 108 Q C -2.208 173.728 176.000 -0.107 0.000 0.976 108 Q CA -1.786 53.959 55.803 -0.097 0.000 0.923 108 Q CB 1.204 29.892 28.738 -0.084 0.000 1.185 108 Q HN -0.015 nan 8.270 nan 0.000 0.410 184 P HA -0.043 nan 4.420 nan 0.000 0.296 184 P C -0.689 176.607 177.300 -0.006 0.000 1.447 184 P CA 0.543 63.641 63.100 -0.004 0.000 0.750 184 P CB -0.491 31.206 31.700 -0.004 0.000 1.451 185 L N -2.404 118.816 121.223 -0.004 0.000 2.305 185 L HA 0.482 4.822 4.340 0.000 0.000 0.281 185 L C 0.214 177.077 176.870 -0.011 0.000 1.085 185 L CA -0.317 54.520 54.840 -0.006 0.000 0.813 185 L CB 1.114 43.172 42.059 -0.002 0.000 1.157 185 L HN -0.181 nan 8.230 nan 0.000 0.436 186 E N 2.731 122.920 120.200 -0.018 0.000 2.234 186 E HA 0.657 5.007 4.350 0.000 0.000 0.266 186 E C -1.454 175.126 176.600 -0.033 0.000 0.877 186 E CA -0.667 55.716 56.400 -0.029 0.000 0.758 186 E CB 3.318 32.997 29.700 -0.036 0.000 1.170 186 E HN 0.505 nan 8.360 nan 0.000 0.415 187 V N 1.862 121.751 119.914 -0.041 0.000 2.925 187 V HA 0.885 5.006 4.120 0.000 0.000 0.311 187 V C -0.395 175.660 176.094 -0.065 0.000 1.104 187 V CA -0.123 62.150 62.300 -0.045 0.000 0.954 187 V CB 2.096 33.901 31.823 -0.030 0.000 1.022 187 V HN 0.796 nan 8.190 nan 0.000 0.427 188 G N 3.618 112.376 108.800 -0.069 0.000 2.706 188 G HA2 0.564 4.524 3.960 0.000 0.000 0.307 188 G HA3 0.564 4.524 3.960 0.000 0.000 0.307 188 G C -1.883 172.971 174.900 -0.077 0.000 1.307 188 G CA -0.878 44.169 45.100 -0.089 0.000 0.790 188 G HN 0.747 nan 8.290 nan 0.000 0.503 189 L N 1.563 122.731 121.223 -0.091 0.000 2.282 189 L HA 0.381 4.721 4.340 0.000 0.000 0.288 189 L C -0.892 175.927 176.870 -0.085 0.000 1.033 189 L CA -0.897 53.901 54.840 -0.071 0.000 0.807 189 L CB 1.462 43.486 42.059 -0.059 0.000 1.209 189 L HN 0.318 nan 8.230 nan 0.000 0.423 190 D N 2.768 123.133 120.400 -0.057 0.000 2.225 190 D HA 0.200 4.840 4.640 0.000 0.000 0.248 190 D C -0.088 176.197 176.300 -0.024 0.000 1.096 190 D CA -0.229 53.739 54.000 -0.053 0.000 0.863 190 D CB 2.774 43.562 40.800 -0.019 0.000 1.156 190 D HN 0.220 nan 8.370 nan 0.000 0.450 191 V N 2.357 122.258 119.914 -0.022 0.000 2.614 191 V HA 0.029 4.149 4.120 0.000 0.000 0.291 191 V C 0.359 176.492 176.094 0.064 0.000 1.049 191 V CA -0.144 62.177 62.300 0.035 0.000 1.038 191 V CB 0.975 32.844 31.823 0.078 0.000 0.980 191 V HN 0.364 nan 8.190 nan 0.000 0.481 192 L N 5.377 126.628 121.223 0.046 0.000 2.286 192 L HA 0.690 5.030 4.340 0.000 0.000 0.203 192 L C 0.964 177.804 176.870 -0.051 0.000 1.068 192 L CA 1.330 56.206 54.840 0.059 0.000 0.811 192 L CB -0.732 41.386 42.059 0.100 0.000 0.989 192 L HN 1.075 nan 8.230 nan 0.000 0.467 193 A N -1.590 121.177 122.820 -0.090 0.000 2.590 193 A HA 0.653 4.973 4.320 0.000 0.000 0.294 193 A C -1.728 175.815 177.584 -0.068 0.000 1.046 193 A CA -0.446 51.449 52.037 -0.236 0.000 0.684 193 A CB 1.165 19.843 19.000 -0.536 0.000 1.279 193 A HN -0.235 nan 8.150 nan 0.000 0.415 194 V N 1.384 121.280 119.914 -0.029 0.000 2.623 194 V HA 0.459 4.579 4.120 0.000 0.000 0.304 194 V C -1.097 175.105 176.094 0.181 0.000 1.054 194 V CA -0.458 61.878 62.300 0.059 0.000 0.882 194 V CB 1.576 33.391 31.823 -0.013 0.000 1.002 194 V HN 0.982 nan 8.190 nan 0.000 0.424 195 Y N 3.788 124.132 120.300 0.073 0.000 2.320 195 Y HA 0.696 5.246 4.550 0.000 0.000 0.334 195 Y C -0.035 175.946 175.900 0.136 0.000 1.055 195 Y CA -0.033 58.133 58.100 0.109 0.000 1.143 195 Y CB 1.206 39.705 38.460 0.064 0.000 1.193 195 Y HN 0.778 nan 8.280 nan 0.000 0.477 196 E N 4.835 124.728 120.200 -0.512 0.000 2.308 196 E HA 0.165 4.515 4.350 0.000 0.000 0.275 196 E C -1.316 174.908 176.600 -0.626 0.000 0.890 196 E CA -0.829 55.269 56.400 -0.503 0.000 0.754 196 E CB 1.231 30.857 29.700 -0.124 0.000 1.207 196 E HN 0.743 nan 8.360 nan 0.000 0.426 197 D N 3.364 123.467 120.400 -0.493 0.000 2.829 197 D HA -0.225 4.416 4.640 0.000 0.000 0.219 197 D C 0.685 176.882 176.300 -0.172 0.000 1.239 197 D CA 2.414 56.293 54.000 -0.202 0.000 0.685 197 D CB -1.095 39.669 40.800 -0.060 0.000 0.950 197 D HN 0.932 nan 8.370 nan 0.000 0.398 198 G N -0.016 108.688 108.800 -0.160 0.000 2.225 198 G HA2 -0.291 3.669 3.960 0.000 0.000 0.254 198 G HA3 -0.291 3.669 3.960 0.000 0.000 0.254 198 G C 0.525 175.441 174.900 0.028 0.000 0.988 198 G CA 0.240 45.392 45.100 0.086 0.000 0.625 198 G HN 0.599 nan 8.290 nan 0.000 0.527 199 I N 0.861 121.318 120.570 -0.188 0.000 2.509 199 I HA 0.519 4.689 4.170 0.000 0.000 0.293 199 I C -0.000 175.980 176.117 -0.227 0.000 1.020 199 I CA -1.297 59.865 61.300 -0.229 0.000 1.088 199 I CB 2.406 40.159 38.000 -0.411 0.000 1.267 199 I HN -0.108 nan 8.210 nan 0.000 0.430 200 V N 6.227 126.050 119.914 -0.153 0.000 2.383 200 V HA 0.273 4.393 4.120 0.000 0.000 0.275 200 V C -0.854 175.055 176.094 -0.307 0.000 1.036 200 V CA -0.552 61.700 62.300 -0.079 0.000 0.889 200 V CB 0.707 32.554 31.823 0.040 0.000 0.985 200 V HN 0.386 nan 8.190 nan 0.000 0.459 201 Y N 2.731 122.939 120.300 -0.153 0.000 2.326 201 Y HA 0.484 5.034 4.550 0.000 0.000 0.337 201 Y C 1.157 176.891 175.900 -0.277 0.000 1.023 201 Y CA -0.626 57.346 58.100 -0.213 0.000 1.143 201 Y CB 1.422 39.704 38.460 -0.295 0.000 1.183 201 Y HN 0.741 nan 8.280 nan 0.000 0.485 202 T N 0.792 115.257 114.554 -0.149 0.000 2.918 202 T HA 0.230 4.580 4.350 0.000 0.000 0.283 202 T C -2.016 172.600 174.700 -0.139 0.000 1.001 202 T CA -2.241 59.739 62.100 -0.201 0.000 1.041 202 T CB 1.552 70.346 68.868 -0.125 0.000 1.028 202 T HN 0.274 nan 8.240 nan 0.000 0.511 203 P HA -0.151 nan 4.420 nan 0.000 0.217 203 P C 1.435 178.632 177.300 -0.172 0.000 1.148 203 P CA 1.208 64.258 63.100 -0.083 0.000 0.828 203 P CB -0.048 31.714 31.700 0.102 0.000 0.783 204 D N -0.458 119.900 120.400 -0.070 0.000 2.144 204 D HA -0.105 4.535 4.640 0.000 0.000 0.199 204 D C 1.703 177.973 176.300 -0.050 0.000 0.984 204 D CA 1.149 55.124 54.000 -0.042 0.000 0.834 204 D CB -0.931 39.873 40.800 0.007 0.000 0.955 204 D HN 0.061 nan 8.370 nan 0.000 0.465 205 V N 1.174 121.057 119.914 -0.051 0.000 2.379 205 V HA -0.166 3.955 4.120 0.000 0.000 0.245 205 V C 2.796 178.878 176.094 -0.020 0.000 1.044 205 V CA 0.983 63.298 62.300 0.024 0.000 1.036 205 V CB -0.499 31.366 31.823 0.069 0.000 0.664 205 V HN 0.182 nan 8.190 nan 0.000 0.453 206 L N 0.321 121.340 121.223 -0.341 0.000 2.291 206 L HA 0.109 4.450 4.340 0.000 0.000 0.214 206 L C 1.617 178.125 176.870 -0.603 0.000 1.120 206 L CA 0.650 55.085 54.840 -0.675 0.000 0.799 206 L CB -0.462 41.061 42.059 -0.893 0.000 0.925 206 L HN 0.292 nan 8.230 nan 0.000 0.446 207 A N 1.083 123.539 122.820 -0.606 0.000 2.797 207 A HA 0.276 4.596 4.320 0.000 0.000 0.296 207 A C -0.019 177.562 177.584 -0.005 0.000 1.580 207 A CA -0.343 51.489 52.037 -0.343 0.000 1.277 207 A CB -0.762 18.141 19.000 -0.162 0.000 1.101 207 A HN 0.032 nan 8.150 nan 0.000 0.562 208 I N 1.797 122.420 120.570 0.088 0.000 2.556 208 I HA 0.056 4.226 4.170 0.000 0.000 0.284 208 I C 0.480 176.689 176.117 0.154 0.000 1.114 208 I CA -0.610 60.781 61.300 0.151 0.000 1.418 208 I CB 0.880 38.921 38.000 0.069 0.000 1.394 208 I HN 0.486 nan 8.210 nan 0.000 0.552 209 D N 5.529 126.053 120.400 0.206 0.000 2.468 209 D HA 0.033 4.674 4.640 0.000 0.000 0.218 209 D C 1.055 177.491 176.300 0.226 0.000 1.155 209 D CA -0.128 53.972 54.000 0.167 0.000 0.924 209 D CB 0.580 41.448 40.800 0.114 0.000 1.029 209 D HN 0.471 nan 8.370 nan 0.000 0.515 210 E N 2.329 122.620 120.200 0.151 0.000 2.118 210 E HA -0.249 4.101 4.350 0.000 0.000 0.195 210 E C 1.472 178.152 176.600 0.133 0.000 0.992 210 E CA 1.378 57.853 56.400 0.125 0.000 0.804 210 E CB 0.144 29.877 29.700 0.055 0.000 0.741 210 E HN 0.370 nan 8.360 nan 0.000 0.458 211 Q N 0.564 120.420 119.800 0.094 0.000 2.167 211 Q HA -0.130 4.210 4.340 0.000 0.000 0.202 211 Q C 1.942 177.980 176.000 0.062 0.000 0.970 211 Q CA 1.911 57.753 55.803 0.065 0.000 0.855 211 Q CB -0.214 28.549 28.738 0.041 0.000 0.911 211 Q HN 0.490 nan 8.270 nan 0.000 0.438 212 E N -1.333 118.906 120.200 0.065 0.000 2.058 212 E HA -0.228 4.123 4.350 0.000 0.000 0.194 212 E C 1.491 178.071 176.600 -0.033 0.000 0.997 212 E CA 1.215 57.613 56.400 -0.004 0.000 0.801 212 E CB -0.195 29.479 29.700 -0.043 0.000 0.746 212 E HN 0.517 nan 8.360 nan 0.000 0.450 213 Y N 0.299 120.594 120.300 -0.009 0.000 2.224 213 Y HA -0.212 4.338 4.550 0.000 0.000 0.289 213 Y C 2.276 178.166 175.900 -0.018 0.000 1.146 213 Y CA 0.831 58.921 58.100 -0.017 0.000 1.182 213 Y CB 0.011 38.454 38.460 -0.027 0.000 0.983 213 Y HN 0.180 nan 8.280 nan 0.000 0.524 214 I N -0.014 120.639 120.570 0.139 0.000 2.202 214 I HA -0.266 3.904 4.170 0.000 0.000 0.242 214 I C 1.762 177.895 176.117 0.028 0.000 1.091 214 I CA 1.409 62.748 61.300 0.064 0.000 1.368 214 I CB -1.258 36.766 38.000 0.041 0.000 1.058 214 I HN 0.239 nan 8.210 nan 0.000 0.410 215 D N 0.506 120.916 120.400 0.016 0.000 2.149 215 D HA -0.183 4.457 4.640 0.000 0.000 0.198 215 D C 2.368 178.653 176.300 -0.025 0.000 0.990 215 D CA 1.274 55.269 54.000 -0.009 0.000 0.839 215 D CB -0.156 40.636 40.800 -0.013 0.000 0.948 215 D HN 0.323 nan 8.370 nan 0.000 0.460 216 M N -0.358 119.223 119.600 -0.031 0.000 2.200 216 M HA -0.079 4.402 4.480 0.000 0.000 0.265 216 M C 2.101 178.389 176.300 -0.020 0.000 1.066 216 M CA 0.473 55.744 55.300 -0.049 0.000 1.127 216 M CB -0.040 32.506 32.600 -0.091 0.000 1.379 216 M HN -0.011 nan 8.290 nan 0.000 0.420 217 L N 0.679 121.911 121.223 0.015 0.000 2.012 217 L HA -0.240 4.100 4.340 0.000 0.000 0.210 217 L C 2.386 179.280 176.870 0.040 0.000 1.073 217 L CA 1.999 56.862 54.840 0.037 0.000 0.748 217 L CB -0.537 41.549 42.059 0.044 0.000 0.891 217 L HN 0.315 nan 8.230 nan 0.000 0.431 218 Q N -1.172 118.637 119.800 0.014 0.000 2.119 218 Q HA -0.256 4.084 4.340 0.000 0.000 0.201 218 Q C 2.221 178.229 176.000 0.014 0.000 0.972 218 Q CA 1.534 57.352 55.803 0.025 0.000 0.847 218 Q CB -0.120 28.613 28.738 -0.008 0.000 0.903 218 Q HN 0.284 nan 8.270 nan 0.000 0.433 219 K N 1.125 121.479 120.400 -0.075 0.000 2.032 219 K HA -0.143 4.177 4.320 0.000 0.000 0.209 219 K C 1.883 178.247 176.600 -0.392 0.000 1.048 219 K CA 1.487 57.622 56.287 -0.253 0.000 0.927 219 K CB -0.435 31.913 32.500 -0.253 0.000 0.712 219 K HN 0.188 nan 8.250 nan 0.000 0.441 220 A N -0.414 122.311 122.820 -0.159 0.000 1.902 220 A HA -0.183 4.137 4.320 0.000 0.000 0.217 220 A C 2.209 179.824 177.584 0.052 0.000 1.181 220 A CA 1.691 53.711 52.037 -0.029 0.000 0.623 220 A CB -1.038 17.991 19.000 0.049 0.000 0.818 220 A HN 0.559 nan 8.150 nan 0.000 0.443 221 Y N -0.269 120.019 120.300 -0.020 0.000 2.128 221 Y HA -0.243 4.307 4.550 0.000 0.000 0.284 221 Y C 2.302 178.243 175.900 0.070 0.000 1.154 221 Y CA 2.231 60.347 58.100 0.027 0.000 1.149 221 Y CB -0.202 38.259 38.460 0.001 0.000 0.976 221 Y HN 0.218 nan 8.280 nan 0.000 0.505 222 M N -0.463 119.158 119.600 0.035 0.000 2.132 222 M HA -0.198 4.282 4.480 0.000 0.000 0.263 222 M C 2.050 178.406 176.300 0.094 0.000 1.065 222 M CA 1.591 56.908 55.300 0.028 0.000 1.122 222 M CB -1.497 31.129 32.600 0.043 0.000 1.365 222 M HN 0.368 nan 8.290 nan 0.000 0.411 223 H N 0.216 119.299 119.070 0.022 0.000 2.319 223 H HA -0.039 4.517 4.556 0.000 0.000 0.297 223 H C 2.114 177.424 175.328 -0.030 0.000 1.097 223 H CA 1.984 58.034 56.048 0.003 0.000 1.285 223 H CB -0.807 28.957 29.762 0.003 0.000 1.368 223 H HN 0.380 nan 8.280 nan 0.000 0.495 224 A N 0.516 123.378 122.820 0.070 0.000 1.877 224 A HA -0.171 4.149 4.320 0.000 0.000 0.216 224 A C 2.410 179.959 177.584 -0.057 0.000 1.186 224 A CA 1.436 53.461 52.037 -0.020 0.000 0.620 224 A CB -1.093 17.879 19.000 -0.047 0.000 0.822 224 A HN 0.353 nan 8.150 nan 0.000 0.443 225 F N 1.614 121.392 119.950 -0.287 0.000 2.069 225 F HA -0.238 4.289 4.527 0.000 0.000 0.298 225 F C 2.093 177.840 175.800 -0.088 0.000 1.113 225 F CA 2.237 60.093 58.000 -0.241 0.000 1.214 225 F CB -0.284 38.497 39.000 -0.364 0.000 0.978 225 F HN 0.218 nan 8.300 nan 0.000 0.474 226 N N 0.694 119.406 118.700 0.021 0.000 2.120 226 N HA -0.183 4.557 4.740 0.000 0.000 0.188 226 N C 1.890 177.343 175.510 -0.095 0.000 1.024 226 N CA 1.519 54.551 53.050 -0.030 0.000 0.852 226 N CB -0.868 37.677 38.487 0.096 0.000 1.003 226 N HN 0.359 nan 8.380 nan 0.000 0.424 227 L N 1.137 122.320 121.223 -0.067 0.000 1.994 227 L HA -0.030 4.310 4.340 0.000 0.000 0.208 227 L C 2.117 178.930 176.870 -0.096 0.000 1.071 227 L CA 1.779 56.573 54.840 -0.076 0.000 0.745 227 L CB -1.042 40.976 42.059 -0.068 0.000 0.892 227 L HN 0.135 nan 8.230 nan 0.000 0.431 228 A N -1.109 121.644 122.820 -0.111 0.000 1.908 228 A HA -0.160 4.160 4.320 0.000 0.000 0.218 228 A C 2.264 179.783 177.584 -0.108 0.000 1.181 228 A CA 2.135 54.139 52.037 -0.055 0.000 0.627 228 A CB -1.151 17.850 19.000 0.003 0.000 0.818 228 A HN 0.348 nan 8.150 nan 0.000 0.445 229 V N 0.427 120.180 119.914 -0.269 0.000 2.307 229 V HA -0.259 3.861 4.120 0.000 0.000 0.245 229 V C 2.167 178.181 176.094 -0.134 0.000 1.045 229 V CA 2.326 64.465 62.300 -0.269 0.000 1.024 229 V CB -1.102 30.454 31.823 -0.445 0.000 0.651 229 V HN 0.631 nan 8.190 nan 0.000 0.449 230 N N 0.393 119.024 118.700 -0.114 0.000 2.244 230 N HA -0.081 4.659 4.740 0.000 0.000 0.183 230 N C 1.617 177.101 175.510 -0.042 0.000 1.016 230 N CA 1.578 54.589 53.050 -0.064 0.000 0.866 230 N CB -0.190 38.266 38.487 -0.053 0.000 0.980 230 N HN 0.723 nan 8.380 nan 0.000 0.430 231 I N -3.841 116.707 120.570 -0.037 0.000 3.883 231 I HA 0.423 4.593 4.170 0.000 0.000 0.326 231 I C 0.286 176.412 176.117 0.015 0.000 1.283 231 I CA -0.109 61.184 61.300 -0.011 0.000 1.161 231 I CB 0.039 38.030 38.000 -0.015 0.000 1.012 231 I HN -0.065 nan 8.210 nan 0.000 0.421 232 A N 1.126 123.947 122.820 0.002 0.000 2.846 232 A HA -0.311 4.009 4.320 0.000 0.000 0.287 232 A C 0.068 177.680 177.584 0.046 0.000 1.469 232 A CA 0.783 52.822 52.037 0.003 0.000 0.757 232 A CB -3.084 15.915 19.000 -0.003 0.000 1.033 232 A HN 0.758 nan 8.150 nan 0.000 0.516 233 Y N 1.371 121.631 120.300 -0.066 0.000 2.539 233 Y HA 0.487 5.037 4.550 0.000 0.000 0.352 233 Y C -2.086 173.782 175.900 -0.053 0.000 1.004 233 Y CA -1.814 56.254 58.100 -0.053 0.000 1.278 233 Y CB 0.923 39.350 38.460 -0.054 0.000 1.136 233 Y HN 0.368 nan 8.280 nan 0.000 0.528 234 P HA 0.289 nan 4.420 nan 0.000 0.293 234 P C -1.064 176.045 177.300 -0.319 0.000 1.300 234 P CA -0.219 62.729 63.100 -0.254 0.000 0.792 234 P CB 1.547 33.142 31.700 -0.175 0.000 0.925 235 T N -0.250 114.203 114.554 -0.168 0.000 2.864 235 T HA 0.473 4.823 4.350 0.000 0.000 0.299 235 T C -2.405 172.280 174.700 -0.025 0.000 1.166 235 T CA -2.168 59.871 62.100 -0.102 0.000 1.007 235 T CB 1.127 69.976 68.868 -0.032 0.000 1.219 235 T HN -0.091 nan 8.240 nan 0.000 0.506 236 P HA -0.060 nan 4.420 nan 0.000 0.217 236 P C 1.047 178.391 177.300 0.074 0.000 1.148 236 P CA 1.154 64.272 63.100 0.031 0.000 0.828 236 P CB 0.066 31.786 31.700 0.034 0.000 0.783 237 E N -1.370 118.896 120.200 0.111 0.000 2.204 237 E HA -0.097 4.253 4.350 0.000 0.000 0.194 237 E C 1.717 178.473 176.600 0.259 0.000 0.989 237 E CA 1.803 58.326 56.400 0.204 0.000 0.824 237 E CB -0.601 29.253 29.700 0.257 0.000 0.756 237 E HN 0.405 nan 8.360 nan 0.000 0.477 238 T N -2.291 112.333 114.554 0.117 0.000 2.959 238 T HA 0.118 4.468 4.350 0.000 0.000 0.254 238 T C 1.678 176.371 174.700 -0.011 0.000 1.003 238 T CA -0.292 61.812 62.100 0.007 0.000 0.950 238 T CB -0.048 68.746 68.868 -0.124 0.000 1.090 238 T HN 0.013 nan 8.240 nan 0.000 0.503 239 I N 2.477 123.049 120.570 0.003 0.000 2.226 239 I HA -0.067 4.104 4.170 0.000 0.000 0.245 239 I C 2.204 178.327 176.117 0.009 0.000 1.100 239 I CA 1.573 62.866 61.300 -0.013 0.000 1.374 239 I CB -0.283 37.705 38.000 -0.021 0.000 1.057 239 I HN 0.275 nan 8.210 nan 0.000 0.413 240 E N 0.290 120.512 120.200 0.037 0.000 2.106 240 E HA -0.157 4.193 4.350 0.000 0.000 0.192 240 E C 2.233 178.866 176.600 0.056 0.000 0.984 240 E CA 1.096 57.521 56.400 0.042 0.000 0.806 240 E CB -0.318 29.413 29.700 0.052 0.000 0.750 240 E HN 0.620 nan 8.360 nan 0.000 0.458 241 A N 1.135 124.004 122.820 0.081 0.000 1.969 241 A HA -0.137 4.183 4.320 0.000 0.000 0.218 241 A C 2.122 179.719 177.584 0.022 0.000 1.169 241 A CA 0.855 52.943 52.037 0.084 0.000 0.635 241 A CB -0.471 18.616 19.000 0.146 0.000 0.810 241 A HN 0.122 nan 8.150 nan 0.000 0.445 242 I N -0.463 120.099 120.570 -0.013 0.000 2.202 242 I HA -0.246 3.924 4.170 0.000 0.000 0.242 242 I C 2.286 178.414 176.117 0.019 0.000 1.091 242 I CA 1.268 62.557 61.300 -0.019 0.000 1.368 242 I CB -0.327 37.650 38.000 -0.038 0.000 1.058 242 I HN 0.292 nan 8.210 nan 0.000 0.410 243 I N 0.421 121.007 120.570 0.026 0.000 2.163 243 I HA -0.337 3.834 4.170 0.000 0.000 0.243 243 I C 2.635 178.806 176.117 0.091 0.000 1.085 243 I CA 1.612 62.939 61.300 0.044 0.000 1.347 243 I CB -0.420 37.591 38.000 0.018 0.000 1.044 243 I HN 0.296 nan 8.210 nan 0.000 0.408 244 Q N 0.423 120.274 119.800 0.085 0.000 2.124 244 Q HA -0.257 4.084 4.340 0.000 0.000 0.202 244 Q C 2.243 178.343 176.000 0.168 0.000 0.977 244 Q CA 1.496 57.380 55.803 0.136 0.000 0.850 244 Q CB -0.188 28.611 28.738 0.101 0.000 0.901 244 Q HN 0.417 nan 8.270 nan 0.000 0.429 245 K N 0.727 121.188 120.400 0.101 0.000 2.002 245 K HA -0.148 4.172 4.320 0.000 0.000 0.209 245 K C 2.132 178.772 176.600 0.067 0.000 1.048 245 K CA 1.173 57.503 56.287 0.072 0.000 0.930 245 K CB -0.195 32.324 32.500 0.031 0.000 0.714 245 K HN 0.156 nan 8.250 nan 0.000 0.438 246 A N 0.994 123.855 122.820 0.069 0.000 1.892 246 A HA -0.206 4.114 4.320 0.000 0.000 0.218 246 A C 2.044 179.680 177.584 0.086 0.000 1.188 246 A CA 1.687 53.761 52.037 0.061 0.000 0.631 246 A CB -0.942 18.094 19.000 0.060 0.000 0.822 246 A HN 0.576 nan 8.150 nan 0.000 0.447 247 F N 0.265 120.219 119.950 0.007 0.000 2.102 247 F HA -0.156 4.371 4.527 0.000 0.000 0.298 247 F C 1.929 177.738 175.800 0.015 0.000 1.105 247 F CA 1.801 59.809 58.000 0.012 0.000 1.239 247 F CB -0.190 38.818 39.000 0.014 0.000 0.991 247 F HN 0.200 nan 8.300 nan 0.000 0.474 248 L N 0.792 121.997 121.223 -0.030 0.000 2.083 248 L HA -0.232 4.108 4.340 0.000 0.000 0.209 248 L C 1.903 178.677 176.870 -0.159 0.000 1.083 248 L CA 1.769 56.528 54.840 -0.134 0.000 0.752 248 L CB -1.296 40.789 42.059 0.043 0.000 0.899 248 L HN 0.213 nan 8.230 nan 0.000 0.433 249 N N 0.773 119.420 118.700 -0.089 0.000 2.043 249 N HA -0.158 4.582 4.740 0.000 0.000 0.193 249 N C 1.879 177.319 175.510 -0.117 0.000 1.037 249 N CA 1.915 54.920 53.050 -0.076 0.000 0.851 249 N CB -0.354 38.109 38.487 -0.040 0.000 1.027 249 N HN 0.448 nan 8.380 nan 0.000 0.422 250 A N 0.930 123.659 122.820 -0.152 0.000 1.898 250 A HA -0.148 4.172 4.320 0.000 0.000 0.216 250 A C 2.174 179.632 177.584 -0.210 0.000 1.181 250 A CA 1.604 53.549 52.037 -0.153 0.000 0.620 250 A CB -0.503 18.426 19.000 -0.118 0.000 0.819 250 A HN 0.321 nan 8.150 nan 0.000 0.442 251 K N -0.815 119.346 120.400 -0.398 0.000 2.026 251 K HA -0.139 4.181 4.320 0.000 0.000 0.208 251 K C 2.011 178.501 176.600 -0.184 0.000 1.048 251 K CA 1.916 57.980 56.287 -0.371 0.000 0.929 251 K CB -0.351 31.755 32.500 -0.657 0.000 0.713 251 K HN 0.452 nan 8.250 nan 0.000 0.439 252 T N 0.694 115.151 114.554 -0.162 0.000 2.746 252 T HA -0.112 4.238 4.350 0.000 0.000 0.267 252 T C 1.887 176.553 174.700 -0.057 0.000 1.039 252 T CA 1.389 63.439 62.100 -0.084 0.000 1.142 252 T CB -0.171 68.659 68.868 -0.063 0.000 0.866 252 T HN 0.002 nan 8.240 nan 0.000 0.444 253 V N 1.682 121.557 119.914 -0.065 0.000 2.343 253 V HA -0.161 3.959 4.120 0.000 0.000 0.247 253 V C 2.905 178.982 176.094 -0.029 0.000 1.051 253 V CA 1.700 63.972 62.300 -0.047 0.000 1.036 253 V CB -1.195 30.594 31.823 -0.057 0.000 0.654 253 V HN 0.539 nan 8.190 nan 0.000 0.451 254 A N -0.169 122.636 122.820 -0.024 0.000 1.902 254 A HA -0.164 4.156 4.320 0.000 0.000 0.217 254 A C 2.171 179.793 177.584 0.063 0.000 1.181 254 A CA 1.881 53.945 52.037 0.045 0.000 0.623 254 A CB -0.527 18.524 19.000 0.085 0.000 0.818 254 A HN 0.510 nan 8.150 nan 0.000 0.443 255 I N -0.849 119.732 120.570 0.018 0.000 2.179 255 I HA -0.224 3.946 4.170 0.000 0.000 0.242 255 I C 2.530 178.660 176.117 0.022 0.000 1.088 255 I CA 1.712 63.024 61.300 0.020 0.000 1.357 255 I CB -0.271 37.730 38.000 0.002 0.000 1.051 255 I HN 0.331 nan 8.210 nan 0.000 0.409 256 E N 1.318 121.524 120.200 0.010 0.000 2.118 256 E HA -0.189 4.161 4.350 0.000 0.000 0.195 256 E C 1.984 178.595 176.600 0.018 0.000 0.992 256 E CA 1.550 57.955 56.400 0.009 0.000 0.804 256 E CB -0.129 29.569 29.700 -0.003 0.000 0.741 256 E HN 0.446 nan 8.360 nan 0.000 0.458 257 A N -0.634 122.202 122.820 0.026 0.000 2.238 257 A HA 0.311 4.631 4.320 0.000 0.000 0.208 257 A C 1.608 179.237 177.584 0.075 0.000 1.177 257 A CA 0.808 52.868 52.037 0.039 0.000 0.804 257 A CB -0.680 18.334 19.000 0.024 0.000 0.823 257 A HN 0.409 nan 8.150 nan 0.000 0.482 258 G N -1.662 107.182 108.800 0.074 0.000 2.273 258 G HA2 -0.309 3.651 3.960 0.000 0.000 0.280 258 G HA3 -0.309 3.651 3.960 0.000 0.000 0.280 258 G C -0.143 174.825 174.900 0.113 0.000 1.047 258 G CA 0.492 45.635 45.100 0.072 0.000 0.869 258 G HN 0.779 nan 8.290 nan 0.000 0.502 259 Y N 0.479 120.775 120.300 -0.008 0.000 2.326 259 Y HA 0.605 5.155 4.550 0.000 0.000 0.337 259 Y C 0.260 176.157 175.900 -0.005 0.000 1.023 259 Y CA -1.906 56.190 58.100 -0.007 0.000 1.143 259 Y CB 0.646 39.099 38.460 -0.011 0.000 1.183 259 Y HN 0.123 nan 8.280 nan 0.000 0.485 260 I N 6.637 126.886 120.570 -0.535 0.000 2.337 260 I HA 0.192 4.362 4.170 0.000 0.000 0.291 260 I C 0.397 176.303 176.117 -0.351 0.000 1.046 260 I CA -0.028 61.070 61.300 -0.336 0.000 1.324 260 I CB -0.099 37.740 38.000 -0.269 0.000 1.409 260 I HN 0.725 nan 8.210 nan 0.000 0.494 261 T N 2.288 116.759 114.554 -0.139 0.000 2.865 261 T HA 0.372 4.722 4.350 0.000 0.000 0.294 261 T C 0.901 175.590 174.700 -0.018 0.000 1.119 261 T CA -0.880 61.185 62.100 -0.059 0.000 1.007 261 T CB 2.189 71.077 68.868 0.033 0.000 1.225 261 T HN 0.560 nan 8.240 nan 0.000 0.515 262 K N 0.154 120.558 120.400 0.005 0.000 2.113 262 K HA -0.193 4.127 4.320 0.000 0.000 0.208 262 K C 1.434 178.060 176.600 0.044 0.000 1.047 262 K CA 2.027 58.326 56.287 0.019 0.000 0.928 262 K CB -0.160 32.356 32.500 0.027 0.000 0.716 262 K HN 0.672 nan 8.250 nan 0.000 0.446 263 E N -0.791 119.453 120.200 0.074 0.000 2.371 263 E HA -0.061 4.290 4.350 0.000 0.000 0.194 263 E C 1.515 178.161 176.600 0.078 0.000 1.012 263 E CA 1.393 57.865 56.400 0.119 0.000 0.860 263 E CB 0.433 30.259 29.700 0.208 0.000 0.811 263 E HN 0.555 nan 8.360 nan 0.000 0.502 264 T N -2.227 112.351 114.554 0.040 0.000 2.971 264 T HA 0.100 4.450 4.350 0.000 0.000 0.252 264 T C 1.690 176.397 174.700 0.012 0.000 1.022 264 T CA -0.299 61.814 62.100 0.021 0.000 0.980 264 T CB -0.075 68.805 68.868 0.020 0.000 1.044 264 T HN 0.005 nan 8.240 nan 0.000 0.501 265 I N 2.411 122.982 120.570 0.002 0.000 2.264 265 I HA -0.146 4.024 4.170 0.000 0.000 0.248 265 I C 2.351 178.469 176.117 0.002 0.000 1.111 265 I CA 1.558 62.854 61.300 -0.007 0.000 1.382 265 I CB -0.448 37.541 38.000 -0.018 0.000 1.060 265 I HN 0.309 nan 8.210 nan 0.000 0.418 266 Q N -0.337 119.468 119.800 0.009 0.000 2.049 266 Q HA -0.189 4.151 4.340 0.000 0.000 0.198 266 Q C 1.840 177.849 176.000 0.015 0.000 0.971 266 Q CA 1.715 57.522 55.803 0.007 0.000 0.833 266 Q CB -0.203 28.539 28.738 0.008 0.000 0.896 266 Q HN 0.468 nan 8.270 nan 0.000 0.434 267 D N 0.714 121.128 120.400 0.022 0.000 2.144 267 D HA -0.107 4.533 4.640 0.000 0.000 0.199 267 D C 1.761 178.080 176.300 0.031 0.000 0.984 267 D CA 0.898 54.915 54.000 0.028 0.000 0.834 267 D CB -0.075 40.740 40.800 0.025 0.000 0.955 267 D HN 0.208 nan 8.370 nan 0.000 0.465 268 I N 0.677 121.261 120.570 0.024 0.000 2.226 268 I HA -0.220 3.951 4.170 0.000 0.000 0.245 268 I C 2.412 178.551 176.117 0.037 0.000 1.100 268 I CA 0.688 62.003 61.300 0.026 0.000 1.374 268 I CB -0.290 37.719 38.000 0.015 0.000 1.057 268 I HN 0.031 nan 8.210 nan 0.000 0.413 269 I N 0.322 120.911 120.570 0.031 0.000 2.286 269 I HA -0.106 4.064 4.170 0.000 0.000 0.248 269 I C 2.332 178.504 176.117 0.090 0.000 1.115 269 I CA 1.993 63.320 61.300 0.046 0.000 1.392 269 I CB -0.989 37.021 38.000 0.016 0.000 1.065 269 I HN 0.079 nan 8.210 nan 0.000 0.418 270 G N 0.761 109.607 108.800 0.077 0.000 2.446 270 G HA2 -0.251 3.710 3.960 0.000 0.000 0.217 270 G HA3 -0.251 3.710 3.960 0.000 0.000 0.217 270 G C 1.825 176.817 174.900 0.154 0.000 1.168 270 G CA 0.943 46.119 45.100 0.128 0.000 0.771 270 G HN 0.439 nan 8.290 nan 0.000 0.551 271 R N 0.427 120.983 120.500 0.092 0.000 2.091 271 R HA -0.009 4.331 4.340 0.000 0.000 0.238 271 R C 3.021 179.362 176.300 0.067 0.000 1.136 271 R CA 1.275 57.416 56.100 0.067 0.000 0.959 271 R CB -0.362 29.964 30.300 0.044 0.000 0.856 271 R HN 0.368 nan 8.270 nan 0.000 0.437 272 A N 0.500 123.370 122.820 0.083 0.000 1.930 272 A HA -0.163 4.157 4.320 0.000 0.000 0.217 272 A C 1.930 179.577 177.584 0.105 0.000 1.175 272 A CA 0.925 53.007 52.037 0.075 0.000 0.627 272 A CB -0.545 18.497 19.000 0.070 0.000 0.815 272 A HN 0.377 nan 8.150 nan 0.000 0.443 273 F N 0.767 120.718 119.950 0.001 0.000 2.134 273 F HA -0.120 4.407 4.527 0.000 0.000 0.299 273 F C 2.325 178.127 175.800 0.002 0.000 1.097 273 F CA 1.760 59.761 58.000 0.002 0.000 1.264 273 F CB -0.245 38.757 39.000 0.002 0.000 1.001 273 F HN 0.095 nan 8.300 nan 0.000 0.479 274 R N 0.118 120.565 120.500 -0.089 0.000 2.092 274 R HA -0.069 4.271 4.340 0.000 0.000 0.231 274 R C 2.460 178.661 176.300 -0.164 0.000 1.119 274 R CA 1.027 57.012 56.100 -0.191 0.000 0.970 274 R CB -0.799 29.485 30.300 -0.028 0.000 0.864 274 R HN 0.402 nan 8.270 nan 0.000 0.440 275 A N 1.456 124.224 122.820 -0.086 0.000 1.908 275 A HA -0.194 4.126 4.320 0.000 0.000 0.218 275 A C 2.134 179.661 177.584 -0.094 0.000 1.181 275 A CA 1.316 53.314 52.037 -0.066 0.000 0.627 275 A CB -0.464 18.520 19.000 -0.026 0.000 0.818 275 A HN 0.219 nan 8.150 nan 0.000 0.445 276 M N -0.821 118.707 119.600 -0.121 0.000 2.086 276 M HA -0.120 4.360 4.480 0.000 0.000 0.261 276 M C 1.900 178.090 176.300 -0.182 0.000 1.067 276 M CA 1.801 57.025 55.300 -0.127 0.000 1.116 276 M CB -0.790 31.749 32.600 -0.102 0.000 1.348 276 M HN 0.306 nan 8.290 nan 0.000 0.407 277 L N 0.607 121.641 121.223 -0.315 0.000 1.994 277 L HA -0.189 4.151 4.340 0.000 0.000 0.208 277 L C 2.472 179.243 176.870 -0.164 0.000 1.071 277 L CA 1.419 56.082 54.840 -0.295 0.000 0.745 277 L CB -1.673 40.129 42.059 -0.429 0.000 0.892 277 L HN 0.311 nan 8.230 nan 0.000 0.431 278 L N -1.225 119.915 121.223 -0.139 0.000 2.017 278 L HA -0.204 4.136 4.340 0.000 0.000 0.208 278 L C 2.379 179.210 176.870 -0.066 0.000 1.073 278 L CA 1.503 56.292 54.840 -0.085 0.000 0.745 278 L CB -0.825 41.194 42.059 -0.067 0.000 0.894 278 L HN 0.203 nan 8.230 nan 0.000 0.432 279 L N -0.201 120.983 121.223 -0.066 0.000 2.013 279 L HA -0.191 4.150 4.340 0.000 0.000 0.212 279 L C 2.516 179.360 176.870 -0.044 0.000 1.073 279 L CA 2.141 56.953 54.840 -0.047 0.000 0.753 279 L CB -1.099 40.936 42.059 -0.041 0.000 0.890 279 L HN 0.317 nan 8.230 nan 0.000 0.432 280 A N -1.460 121.327 122.820 -0.056 0.000 2.024 280 A HA -0.230 4.090 4.320 0.000 0.000 0.220 280 A C 2.014 179.575 177.584 -0.039 0.000 1.164 280 A CA 1.465 53.474 52.037 -0.046 0.000 0.643 280 A CB -0.512 18.455 19.000 -0.056 0.000 0.806 280 A HN 0.642 nan 8.150 nan 0.000 0.451 281 Q N -0.434 119.339 119.800 -0.044 0.000 2.439 281 Q HA -0.152 4.188 4.340 0.000 0.000 0.211 281 Q C 1.549 177.534 176.000 -0.024 0.000 0.978 281 Q CA 0.899 56.682 55.803 -0.033 0.000 0.897 281 Q CB -0.233 28.483 28.738 -0.036 0.000 0.956 281 Q HN 0.712 nan 8.270 nan 0.000 0.483 282 Q N -0.101 119.685 119.800 -0.024 0.000 2.331 282 Q HA 0.027 4.367 4.340 0.000 0.000 0.203 282 Q C 0.407 176.398 176.000 -0.015 0.000 0.944 282 Q CA 0.188 55.980 55.803 -0.018 0.000 0.892 282 Q CB -0.038 28.690 28.738 -0.017 0.000 0.983 282 Q HN 0.238 nan 8.270 nan 0.000 0.482 283 L N 3.072 124.286 121.223 -0.016 0.000 2.483 283 L HA 0.085 4.425 4.340 0.000 0.000 0.276 283 L C -1.395 175.469 176.870 -0.010 0.000 1.213 283 L CA -0.772 54.060 54.840 -0.012 0.000 0.843 283 L CB -0.836 41.216 42.059 -0.013 0.000 1.107 283 L HN 0.096 nan 8.230 nan 0.000 0.487 284 P HA 0.000 nan 4.420 nan 0.000 0.216 284 P CA 0.000 63.096 63.100 -0.007 0.000 0.800 284 P CB 0.000 31.697 31.700 -0.005 0.000 0.726