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 1pg6_1_A DATA FIRST_RESID 5 DATA SEQUENCE RXRFTIDQNX QFPLVEIDLE HGGSVYLQQG SXVYHTENVT LNTKLNXXXX DATA SEQUENCE GLGKLVGAIG RSXVSGESXF ITQAXSNGDG KLALAPNTPG QIVALELGEK DATA SEQUENCE QYRLNDGAFL ALDGSAQYKX ERQNIGXXXX XXXGGLFVXT TEGLGTLLAN DATA SEQUENCE SFGSIKKITL DGGTXTIDNA HVVAWSRELD YDIHLENGFX QSIGTGEGVV DATA SEQUENCE NTFRGHGEIY IQSLNLEQFA GTLKRYL 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.338 176.300 0.064 0.000 0.893 5 R CA 0.000 56.136 56.100 0.060 0.000 0.921 5 R CB 0.000 30.341 30.300 0.068 0.000 0.687 8 F N -0.091 119.850 119.950 -0.014 0.000 2.598 8 F HA 0.841 5.368 4.527 0.000 0.000 0.327 8 F C -0.922 174.866 175.800 -0.021 0.000 1.057 8 F CA -0.901 57.084 58.000 -0.024 0.000 0.957 8 F CB 2.480 41.458 39.000 -0.037 0.000 1.278 8 F HN 0.167 nan 8.300 nan 0.000 0.484 9 T N 3.165 117.802 114.554 0.138 0.000 3.066 9 T HA 0.426 4.776 4.350 0.000 0.000 0.318 9 T C -0.627 174.153 174.700 0.134 0.000 0.979 9 T CA -0.308 61.822 62.100 0.049 0.000 1.025 9 T CB 0.592 69.458 68.868 -0.002 0.000 1.002 9 T HN 0.560 nan 8.240 nan 0.000 0.453 10 I N 2.792 123.468 120.570 0.177 0.000 2.371 10 I HA 0.156 4.326 4.170 0.000 0.000 0.290 10 I C 0.881 177.033 176.117 0.059 0.000 1.028 10 I CA -0.522 60.847 61.300 0.115 0.000 1.345 10 I CB 0.618 38.688 38.000 0.116 0.000 1.407 10 I HN 0.562 nan 8.210 nan 0.000 0.501 11 D N 5.807 126.232 120.400 0.041 0.000 2.493 11 D HA -0.042 4.598 4.640 0.000 0.000 0.240 11 D C 0.520 176.827 176.300 0.012 0.000 1.142 11 D CA 0.536 54.552 54.000 0.026 0.000 0.872 11 D CB 1.029 41.846 40.800 0.029 0.000 1.173 11 D HN 0.602 nan 8.370 nan 0.000 0.467 12 Q N 2.115 121.917 119.800 0.004 0.000 2.373 12 Q HA 0.057 4.397 4.340 0.000 0.000 0.210 12 Q C 0.342 176.330 176.000 -0.019 0.000 0.913 12 Q CA 0.050 55.849 55.803 -0.007 0.000 0.911 12 Q CB 0.442 29.177 28.738 -0.005 0.000 1.040 12 Q HN 0.434 nan 8.270 nan 0.000 0.521 16 F N 4.707 124.656 119.950 -0.002 0.000 2.359 16 F HA 0.538 5.065 4.527 0.000 0.000 0.369 16 F C -1.989 173.810 175.800 -0.001 0.000 1.084 16 F CA -2.151 55.848 58.000 -0.001 0.000 1.096 16 F CB 1.038 40.040 39.000 0.004 0.000 1.335 16 F HN -0.001 nan 8.300 nan 0.000 0.457 17 P HA 0.247 nan 4.420 nan 0.000 0.272 17 P C -1.030 176.304 177.300 0.057 0.000 1.223 17 P CA -0.275 62.861 63.100 0.060 0.000 0.784 17 P CB 1.916 33.630 31.700 0.025 0.000 0.923 18 L N 2.001 123.248 121.223 0.040 0.000 2.342 18 L HA 0.514 4.854 4.340 0.000 0.000 0.271 18 L C -0.686 176.188 176.870 0.007 0.000 1.008 18 L CA -0.927 53.924 54.840 0.019 0.000 0.818 18 L CB 2.105 44.186 42.059 0.038 0.000 1.296 18 L HN 0.204 nan 8.230 nan 0.000 0.427 19 V N 3.711 123.611 119.914 -0.023 0.000 2.409 19 V HA 0.500 4.620 4.120 0.000 0.000 0.291 19 V C -0.605 175.476 176.094 -0.023 0.000 1.020 19 V CA -0.348 61.950 62.300 -0.003 0.000 0.848 19 V CB 1.642 33.446 31.823 -0.032 0.000 0.990 19 V HN 0.854 nan 8.190 nan 0.000 0.430 20 E N 6.953 127.164 120.200 0.018 0.000 2.200 20 E HA 0.514 4.864 4.350 0.000 0.000 0.283 20 E C -0.908 175.718 176.600 0.043 0.000 1.015 20 E CA -0.302 56.099 56.400 0.001 0.000 0.819 20 E CB 2.050 31.771 29.700 0.035 0.000 1.081 20 E HN 0.622 nan 8.360 nan 0.000 0.397 21 I N 2.678 123.259 120.570 0.018 0.000 2.433 21 I HA 0.231 4.401 4.170 0.000 0.000 0.292 21 I C -0.393 175.750 176.117 0.042 0.000 1.001 21 I CA -0.728 60.605 61.300 0.054 0.000 1.119 21 I CB 1.637 39.656 38.000 0.031 0.000 1.289 21 I HN 0.329 nan 8.210 nan 0.000 0.438 22 D N 7.716 128.146 120.400 0.051 0.000 2.256 22 D HA 0.492 5.132 4.640 0.000 0.000 0.240 22 D C -0.674 175.651 176.300 0.041 0.000 1.062 22 D CA -0.241 53.784 54.000 0.042 0.000 0.832 22 D CB 2.507 43.326 40.800 0.031 0.000 1.135 22 D HN 0.246 nan 8.370 nan 0.000 0.484 23 L N 2.124 123.370 121.223 0.037 0.000 2.341 23 L HA 0.323 4.663 4.340 0.000 0.000 0.278 23 L C 0.788 177.681 176.870 0.038 0.000 1.005 23 L CA -0.717 54.141 54.840 0.030 0.000 0.818 23 L CB 2.110 44.177 42.059 0.014 0.000 1.259 23 L HN 0.173 nan 8.230 nan 0.000 0.418 24 E N 0.295 120.518 120.200 0.038 0.000 2.351 24 E HA 0.091 4.441 4.350 0.000 0.000 0.255 24 E C -0.630 176.015 176.600 0.074 0.000 1.188 24 E CA -0.702 55.733 56.400 0.059 0.000 0.940 24 E CB 0.746 30.477 29.700 0.052 0.000 1.094 24 E HN 0.398 nan 8.360 nan 0.000 0.474 25 H N -0.445 118.629 119.070 0.007 0.000 3.034 25 H HA 0.054 4.610 4.556 0.000 0.000 0.324 25 H C 0.984 176.313 175.328 0.001 0.000 1.015 25 H CA 1.550 57.601 56.048 0.004 0.000 1.429 25 H CB 0.116 29.881 29.762 0.005 0.000 1.429 25 H HN 0.667 nan 8.280 nan 0.000 0.585 26 G N 2.725 111.213 108.800 -0.520 0.000 2.184 26 G HA2 -0.233 3.727 3.960 0.000 0.000 0.264 26 G HA3 -0.233 3.727 3.960 0.000 0.000 0.264 26 G C 0.705 175.502 174.900 -0.171 0.000 0.975 26 G CA 0.414 45.281 45.100 -0.390 0.000 0.642 26 G HN 1.034 nan 8.290 nan 0.000 0.536 27 G N -0.159 108.578 108.800 -0.105 0.000 2.503 27 G HA2 0.706 4.666 3.960 0.000 0.000 0.257 27 G HA3 0.706 4.666 3.960 0.000 0.000 0.257 27 G C 0.229 175.086 174.900 -0.072 0.000 1.214 27 G CA 1.071 46.136 45.100 -0.059 0.000 0.839 27 G HN 1.710 nan 8.290 nan 0.000 0.559 28 S N -1.462 114.194 115.700 -0.072 0.000 2.651 28 S HA 0.767 5.237 4.470 0.000 0.000 0.279 28 S C -1.273 173.264 174.600 -0.104 0.000 1.148 28 S CA -0.773 57.360 58.200 -0.113 0.000 0.837 28 S CB 2.105 65.202 63.200 -0.172 0.000 1.138 28 S HN 1.617 nan 8.310 nan 0.000 0.478 29 V N 1.137 120.964 119.914 -0.144 0.000 2.924 29 V HA 0.564 4.684 4.120 0.000 0.000 0.300 29 V C -2.285 173.751 176.094 -0.097 0.000 1.227 29 V CA -0.771 61.484 62.300 -0.075 0.000 0.954 29 V CB 1.723 33.537 31.823 -0.015 0.000 1.055 29 V HN 0.969 nan 8.190 nan 0.000 0.429 30 Y N 6.364 126.721 120.300 0.097 0.000 2.299 30 Y HA 0.721 5.271 4.550 0.000 0.000 0.326 30 Y C 0.418 176.422 175.900 0.174 0.000 1.164 30 Y CA -0.183 58.012 58.100 0.158 0.000 1.234 30 Y CB 1.390 39.982 38.460 0.220 0.000 1.219 30 Y HN 0.719 nan 8.280 nan 0.000 0.497 31 L N -0.084 121.318 121.223 0.297 0.000 2.424 31 L HA 0.547 4.887 4.340 0.000 0.000 0.258 31 L C -0.725 176.258 176.870 0.188 0.000 0.995 31 L CA -1.468 53.441 54.840 0.115 0.000 0.821 31 L CB 1.853 43.908 42.059 -0.005 0.000 1.383 31 L HN 0.534 nan 8.230 nan 0.000 0.410 32 Q N 2.001 121.815 119.800 0.022 0.000 2.263 32 Q HA 0.011 4.351 4.340 0.000 0.000 0.289 32 Q C -0.144 175.908 176.000 0.087 0.000 1.061 32 Q CA 0.159 56.020 55.803 0.098 0.000 0.927 32 Q CB 0.658 29.367 28.738 -0.049 0.000 1.154 32 Q HN 0.772 nan 8.270 nan 0.000 0.378 33 Q N 2.941 122.823 119.800 0.137 0.000 2.283 33 Q HA -0.002 4.338 4.340 0.000 0.000 0.301 33 Q C 0.625 176.668 176.000 0.071 0.000 1.063 33 Q CA 1.252 57.120 55.803 0.108 0.000 0.952 33 Q CB 0.043 28.876 28.738 0.158 0.000 1.166 33 Q HN 1.036 nan 8.270 nan 0.000 0.381 34 G N 2.587 111.415 108.800 0.047 0.000 2.179 34 G HA2 -0.333 3.627 3.960 0.000 0.000 0.260 34 G HA3 -0.333 3.627 3.960 0.000 0.000 0.260 34 G C 0.164 175.072 174.900 0.013 0.000 0.977 34 G CA 0.484 45.603 45.100 0.032 0.000 0.641 34 G HN 0.918 nan 8.290 nan 0.000 0.533 38 Y N 0.370 120.696 120.300 0.043 0.000 2.702 38 Y HA 0.822 5.372 4.550 0.000 0.000 0.336 38 Y C -0.992 174.947 175.900 0.066 0.000 1.203 38 Y CA -0.738 57.359 58.100 -0.005 0.000 1.072 38 Y CB 0.972 39.408 38.460 -0.040 0.000 1.327 38 Y HN 0.439 nan 8.280 nan 0.000 0.456 39 H N -1.842 117.377 119.070 0.247 0.000 3.037 39 H HA 0.614 5.170 4.556 0.000 0.000 0.336 39 H C -1.116 174.299 175.328 0.145 0.000 1.323 39 H CA -0.679 55.454 56.048 0.141 0.000 1.159 39 H CB 1.077 30.865 29.762 0.043 0.000 1.882 39 H HN 0.897 nan 8.280 nan 0.000 0.535 40 T N -1.326 113.373 114.554 0.242 0.000 2.860 40 T HA 0.049 4.399 4.350 0.000 0.000 0.299 40 T C 1.139 175.964 174.700 0.207 0.000 1.045 40 T CA -0.010 62.182 62.100 0.153 0.000 1.071 40 T CB 1.272 70.215 68.868 0.125 0.000 0.985 40 T HN 0.834 nan 8.240 nan 0.000 0.537 41 E N 1.400 121.667 120.200 0.111 0.000 2.130 41 E HA -0.234 4.116 4.350 0.000 0.000 0.196 41 E C 1.776 178.453 176.600 0.129 0.000 0.998 41 E CA 2.106 58.575 56.400 0.114 0.000 0.806 41 E CB -0.575 29.160 29.700 0.058 0.000 0.738 41 E HN 0.903 nan 8.360 nan 0.000 0.459 42 N N -0.707 118.056 118.700 0.106 0.000 2.515 42 N HA -0.018 4.722 4.740 0.000 0.000 0.191 42 N C -0.562 174.992 175.510 0.074 0.000 1.182 42 N CA -0.134 52.966 53.050 0.083 0.000 0.879 42 N CB 0.400 38.931 38.487 0.074 0.000 0.984 42 N HN -0.100 nan 8.380 nan 0.000 0.453 43 V N 0.900 120.874 119.914 0.099 0.000 2.370 43 V HA 0.230 4.350 4.120 0.000 0.000 0.283 43 V C 0.113 176.132 176.094 -0.125 0.000 1.023 43 V CA -0.618 61.683 62.300 0.001 0.000 0.857 43 V CB 1.302 33.133 31.823 0.014 0.000 0.985 43 V HN 0.176 nan 8.190 nan 0.000 0.443 44 T N 5.585 120.061 114.554 -0.129 0.000 2.823 44 T HA 0.624 4.974 4.350 0.000 0.000 0.279 44 T C -0.930 173.662 174.700 -0.179 0.000 0.998 44 T CA -0.489 61.526 62.100 -0.141 0.000 0.994 44 T CB 1.103 69.934 68.868 -0.062 0.000 0.960 44 T HN 0.439 nan 8.240 nan 0.000 0.448 45 L N 5.334 126.448 121.223 -0.181 0.000 2.265 45 L HA 0.630 4.970 4.340 0.000 0.000 0.289 45 L C -0.343 176.481 176.870 -0.077 0.000 1.033 45 L CA -0.274 54.482 54.840 -0.139 0.000 0.814 45 L CB 0.847 42.825 42.059 -0.133 0.000 1.203 45 L HN 0.723 nan 8.230 nan 0.000 0.423 46 N N 2.240 120.899 118.700 -0.068 0.000 2.361 46 N HA 0.758 5.498 4.740 0.000 0.000 0.302 46 N C -0.727 174.765 175.510 -0.030 0.000 1.074 46 N CA -0.050 52.973 53.050 -0.046 0.000 0.850 46 N CB 1.572 40.029 38.487 -0.051 0.000 1.228 46 N HN 0.753 nan 8.380 nan 0.000 0.491 47 T N -0.628 113.912 114.554 -0.022 0.000 2.831 47 T HA 0.440 4.790 4.350 0.000 0.000 0.287 47 T C 0.342 175.031 174.700 -0.019 0.000 1.070 47 T CA -0.583 61.507 62.100 -0.017 0.000 1.010 47 T CB 1.117 69.971 68.868 -0.023 0.000 1.264 47 T HN 0.294 nan 8.240 nan 0.000 0.532 48 K N -0.041 120.344 120.400 -0.025 0.000 2.487 48 K HA 0.402 4.722 4.320 0.000 0.000 0.192 48 K C 0.849 177.428 176.600 -0.035 0.000 1.027 48 K CA 0.377 56.647 56.287 -0.028 0.000 1.054 48 K CB -0.323 32.155 32.500 -0.036 0.000 0.824 48 K HN 0.461 nan 8.250 nan 0.000 0.510 49 L N 1.803 123.004 121.223 -0.037 0.000 2.912 49 L HA 0.169 4.509 4.340 0.000 0.000 0.240 49 L C -0.233 176.623 176.870 -0.024 0.000 1.262 49 L CA -0.693 54.127 54.840 -0.034 0.000 1.058 49 L CB -0.736 41.298 42.059 -0.041 0.000 1.383 49 L HN 0.216 nan 8.230 nan 0.000 0.512 56 L N 1.107 122.326 121.223 -0.006 0.000 2.483 56 L HA 0.535 4.876 4.340 0.000 0.000 0.275 56 L C 0.803 177.669 176.870 -0.007 0.000 1.220 56 L CA 1.838 56.674 54.840 -0.007 0.000 0.833 56 L CB 0.770 42.827 42.059 -0.004 0.000 1.102 56 L HN 2.189 nan 8.230 nan 0.000 0.490 57 G N 3.480 112.275 108.800 -0.008 0.000 3.306 57 G HA2 0.019 3.979 3.960 0.000 0.000 0.672 57 G HA3 0.019 3.979 3.960 0.000 0.000 0.672 57 G C -0.048 174.846 174.900 -0.010 0.000 1.212 57 G CA -0.365 44.730 45.100 -0.007 0.000 1.150 57 G HN 0.729 nan 8.290 nan 0.000 0.509 58 K N -0.650 119.744 120.400 -0.010 0.000 3.193 58 K HA -0.271 4.049 4.320 0.000 0.000 0.294 58 K C 1.767 178.357 176.600 -0.017 0.000 1.185 58 K CA 1.912 58.192 56.287 -0.012 0.000 0.866 58 K CB -1.834 30.660 32.500 -0.010 0.000 1.227 58 K HN 1.521 nan 8.250 nan 0.000 0.467 59 L N -3.962 117.250 121.223 -0.019 0.000 2.513 59 L HA 0.148 4.488 4.340 0.000 0.000 0.222 59 L C 1.702 178.555 176.870 -0.029 0.000 1.096 59 L CA -0.006 54.819 54.840 -0.026 0.000 0.857 59 L CB 0.008 42.051 42.059 -0.026 0.000 1.026 59 L HN -0.108 nan 8.230 nan 0.000 0.469 60 V N 1.409 121.311 119.914 -0.021 0.000 2.719 60 V HA 0.005 4.125 4.120 0.000 0.000 0.252 60 V C 2.663 178.746 176.094 -0.017 0.000 1.065 60 V CA 1.714 64.003 62.300 -0.017 0.000 1.086 60 V CB -0.524 31.292 31.823 -0.010 0.000 0.700 60 V HN 0.629 nan 8.190 nan 0.000 0.467 61 G N -0.482 108.308 108.800 -0.017 0.000 2.464 61 G HA2 -0.040 3.920 3.960 0.000 0.000 0.217 61 G HA3 -0.040 3.920 3.960 0.000 0.000 0.217 61 G C 1.716 176.603 174.900 -0.021 0.000 1.138 61 G CA 0.861 45.952 45.100 -0.015 0.000 0.793 61 G HN 0.546 nan 8.290 nan 0.000 0.539 62 A N 1.062 123.865 122.820 -0.028 0.000 1.873 62 A HA 0.079 4.399 4.320 0.000 0.000 0.215 62 A C 2.348 179.905 177.584 -0.045 0.000 1.186 62 A CA 1.183 53.198 52.037 -0.036 0.000 0.616 62 A CB -0.350 18.623 19.000 -0.044 0.000 0.823 62 A HN 0.339 nan 8.150 nan 0.000 0.442 63 I N -0.294 120.245 120.570 -0.050 0.000 2.315 63 I HA -0.157 4.013 4.170 0.000 0.000 0.248 63 I C 2.695 178.792 176.117 -0.033 0.000 1.117 63 I CA 0.978 62.243 61.300 -0.057 0.000 1.404 63 I CB -0.699 37.269 38.000 -0.055 0.000 1.071 63 I HN 0.394 nan 8.210 nan 0.000 0.419 64 G N 0.980 109.767 108.800 -0.021 0.000 2.440 64 G HA2 -0.234 3.726 3.960 0.000 0.000 0.218 64 G HA3 -0.234 3.726 3.960 0.000 0.000 0.218 64 G C 1.833 176.728 174.900 -0.008 0.000 1.154 64 G CA 0.499 45.593 45.100 -0.009 0.000 0.767 64 G HN 0.305 nan 8.290 nan 0.000 0.552 65 R N 0.783 121.275 120.500 -0.014 0.000 2.115 65 R HA 0.051 4.391 4.340 0.000 0.000 0.226 65 R C 2.025 178.316 176.300 -0.016 0.000 1.100 65 R CA 0.756 56.847 56.100 -0.014 0.000 0.980 65 R CB -0.243 30.047 30.300 -0.017 0.000 0.875 65 R HN 0.511 nan 8.270 nan 0.000 0.445 69 S N 0.796 116.487 115.700 -0.015 0.000 2.522 69 S HA 0.310 4.780 4.470 0.000 0.000 0.227 69 S C 1.728 176.290 174.600 -0.064 0.000 0.986 69 S CA 1.384 59.559 58.200 -0.042 0.000 0.929 69 S CB 0.454 63.623 63.200 -0.053 0.000 0.769 69 S HN 2.281 nan 8.310 nan 0.000 0.529 70 G N 0.686 109.471 108.800 -0.025 0.000 2.143 70 G HA2 -0.243 3.717 3.960 0.000 0.000 0.249 70 G HA3 -0.243 3.717 3.960 0.000 0.000 0.249 70 G C -0.207 174.662 174.900 -0.052 0.000 0.981 70 G CA 0.279 45.372 45.100 -0.011 0.000 0.665 70 G HN 0.620 nan 8.290 nan 0.000 0.528 71 E N -0.051 120.110 120.200 -0.065 0.000 2.312 71 E HA 0.610 4.960 4.350 0.000 0.000 0.259 71 E C 0.416 177.066 176.600 0.085 0.000 1.122 71 E CA 0.130 56.509 56.400 -0.035 0.000 0.922 71 E CB 1.331 31.002 29.700 -0.049 0.000 1.109 71 E HN 0.177 nan 8.360 nan 0.000 0.442 75 I N 1.459 122.094 120.570 0.109 0.000 2.466 75 I HA 0.482 4.652 4.170 0.000 0.000 0.289 75 I C 0.089 176.287 176.117 0.136 0.000 1.026 75 I CA -0.588 60.793 61.300 0.135 0.000 1.078 75 I CB 2.182 40.180 38.000 -0.004 0.000 1.249 75 I HN 0.120 nan 8.210 nan 0.000 0.429 76 T N 1.998 116.637 114.554 0.142 0.000 2.938 76 T HA 0.594 4.944 4.350 0.000 0.000 0.285 76 T C -0.673 174.078 174.700 0.084 0.000 1.028 76 T CA -0.784 61.368 62.100 0.087 0.000 1.005 76 T CB 2.314 71.205 68.868 0.038 0.000 1.157 76 T HN 0.592 nan 8.240 nan 0.000 0.550 77 Q N -0.327 119.470 119.800 -0.005 0.000 2.323 77 Q HA 0.658 4.998 4.340 0.000 0.000 0.271 77 Q C -1.172 174.758 176.000 -0.115 0.000 1.048 77 Q CA -0.938 54.803 55.803 -0.104 0.000 0.792 77 Q CB 1.940 30.545 28.738 -0.222 0.000 1.280 77 Q HN 1.078 nan 8.270 nan 0.000 0.441 81 N N 2.917 121.661 118.700 0.075 0.000 2.816 81 N HA 0.551 5.291 4.740 0.000 0.000 0.236 81 N C 0.182 175.850 175.510 0.262 0.000 1.076 81 N CA 0.489 53.651 53.050 0.186 0.000 0.902 81 N CB 0.493 39.052 38.487 0.121 0.000 1.149 81 N HN 1.173 nan 8.380 nan 0.000 0.506 82 G N 1.908 111.002 108.800 0.491 0.000 2.526 82 G HA2 -0.209 3.751 3.960 0.000 0.000 0.250 82 G HA3 -0.209 3.751 3.960 0.000 0.000 0.250 82 G C -1.354 173.634 174.900 0.146 0.000 1.289 82 G CA -0.909 44.310 45.100 0.199 0.000 0.947 82 G HN 0.491 nan 8.290 nan 0.000 0.517 83 D N 1.448 121.897 120.400 0.081 0.000 2.343 83 D HA 0.507 5.147 4.640 0.000 0.000 0.255 83 D C 0.736 177.074 176.300 0.064 0.000 1.187 83 D CA 1.370 55.410 54.000 0.066 0.000 0.875 83 D CB 1.051 41.878 40.800 0.045 0.000 1.136 83 D HN 0.915 nan 8.370 nan 0.000 0.469 84 G N 1.486 110.324 108.800 0.063 0.000 2.658 84 G HA2 0.655 4.616 3.960 0.000 0.000 0.292 84 G HA3 0.655 4.616 3.960 0.000 0.000 0.292 84 G C -0.774 174.166 174.900 0.067 0.000 1.320 84 G CA -0.677 44.465 45.100 0.069 0.000 0.933 84 G HN 0.246 nan 8.290 nan 0.000 0.476 85 K N -0.635 119.818 120.400 0.088 0.000 2.477 85 K HA 0.721 5.041 4.320 0.000 0.000 0.255 85 K C -1.038 175.621 176.600 0.098 0.000 0.952 85 K CA -0.689 55.650 56.287 0.087 0.000 0.826 85 K CB 2.853 35.419 32.500 0.110 0.000 1.331 85 K HN 0.627 nan 8.250 nan 0.000 0.437 86 L N -2.138 119.098 121.223 0.022 0.000 2.622 86 L HA 0.931 5.271 4.340 0.000 0.000 0.258 86 L C -1.752 174.974 176.870 -0.240 0.000 0.996 86 L CA -1.044 53.760 54.840 -0.060 0.000 0.858 86 L CB 2.177 44.232 42.059 -0.007 0.000 1.449 86 L HN 0.685 nan 8.230 nan 0.000 0.411 87 A N 2.225 124.752 122.820 -0.489 0.000 2.393 87 A HA 0.902 5.222 4.320 0.000 0.000 0.306 87 A C -1.117 176.286 177.584 -0.303 0.000 1.050 87 A CA -0.593 51.148 52.037 -0.493 0.000 0.724 87 A CB 1.579 19.998 19.000 -0.968 0.000 1.248 87 A HN 0.714 nan 8.150 nan 0.000 0.424 88 L N 1.065 122.179 121.223 -0.181 0.000 2.333 88 L HA 0.881 5.221 4.340 0.000 0.000 0.269 88 L C 0.185 177.000 176.870 -0.091 0.000 1.010 88 L CA -0.839 53.926 54.840 -0.125 0.000 0.818 88 L CB 2.221 44.205 42.059 -0.125 0.000 1.306 88 L HN 0.822 nan 8.230 nan 0.000 0.430 89 A N 2.180 124.960 122.820 -0.067 0.000 2.374 89 A HA 0.836 5.156 4.320 0.000 0.000 0.305 89 A C -2.725 174.831 177.584 -0.047 0.000 1.053 89 A CA -1.522 50.491 52.037 -0.039 0.000 0.726 89 A CB 1.379 20.370 19.000 -0.015 0.000 1.229 89 A HN 0.375 nan 8.150 nan 0.000 0.431 90 P HA 0.132 nan 4.420 nan 0.000 0.272 90 P C 0.304 177.583 177.300 -0.036 0.000 1.223 90 P CA -0.097 62.975 63.100 -0.047 0.000 0.784 90 P CB 0.612 32.298 31.700 -0.023 0.000 0.923 91 N N -0.824 117.850 118.700 -0.044 0.000 2.467 91 N HA -0.028 4.712 4.740 0.000 0.000 0.184 91 N C -0.140 175.331 175.510 -0.064 0.000 1.106 91 N CA 0.280 53.300 53.050 -0.049 0.000 0.892 91 N CB -0.504 37.953 38.487 -0.050 0.000 0.969 91 N HN 0.396 nan 8.380 nan 0.000 0.454 92 T N -3.646 110.883 114.554 -0.043 0.000 2.893 92 T HA 0.539 4.889 4.350 0.000 0.000 0.291 92 T C -3.186 171.556 174.700 0.069 0.000 1.028 92 T CA -2.225 59.854 62.100 -0.035 0.000 0.995 92 T CB 2.000 70.823 68.868 -0.075 0.000 1.051 92 T HN -0.236 nan 8.240 nan 0.000 0.470 93 P HA 0.516 nan 4.420 nan 0.000 0.266 93 P C 0.440 177.922 177.300 0.302 0.000 1.215 93 P CA 0.593 63.735 63.100 0.070 0.000 0.763 93 P CB 0.533 32.173 31.700 -0.100 0.000 0.806 94 G N 2.530 111.553 108.800 0.373 0.000 2.498 94 G HA2 0.199 4.159 3.960 0.000 0.000 0.181 94 G HA3 0.199 4.159 3.960 0.000 0.000 0.181 94 G C -1.664 173.327 174.900 0.151 0.000 1.169 94 G CA -0.446 44.791 45.100 0.229 0.000 0.992 94 G HN 0.422 nan 8.290 nan 0.000 0.490 95 Q N -0.955 118.887 119.800 0.070 0.000 2.552 95 Q HA 0.761 5.101 4.340 0.000 0.000 0.289 95 Q C -1.107 174.889 176.000 -0.007 0.000 1.097 95 Q CA -0.792 55.023 55.803 0.020 0.000 0.812 95 Q CB 2.923 31.659 28.738 -0.003 0.000 1.460 95 Q HN 0.458 nan 8.270 nan 0.000 0.452 96 I N 0.776 121.324 120.570 -0.037 0.000 2.608 96 I HA 0.519 4.689 4.170 0.000 0.000 0.295 96 I C -1.165 174.886 176.117 -0.110 0.000 1.049 96 I CA -1.021 60.227 61.300 -0.086 0.000 1.063 96 I CB 2.216 40.161 38.000 -0.091 0.000 1.248 96 I HN 0.229 nan 8.210 nan 0.000 0.424 97 V N 5.300 125.105 119.914 -0.182 0.000 2.588 97 V HA 0.832 4.952 4.120 0.000 0.000 0.304 97 V C -0.592 175.325 176.094 -0.294 0.000 1.042 97 V CA -0.255 61.911 62.300 -0.223 0.000 0.877 97 V CB 1.810 33.439 31.823 -0.324 0.000 0.996 97 V HN 0.822 nan 8.190 nan 0.000 0.425 98 A N 7.396 130.074 122.820 -0.237 0.000 2.292 98 A HA 0.873 5.193 4.320 0.000 0.000 0.319 98 A C -1.001 176.449 177.584 -0.223 0.000 1.206 98 A CA -0.547 51.320 52.037 -0.283 0.000 0.835 98 A CB 0.679 19.551 19.000 -0.212 0.000 1.164 98 A HN 0.895 nan 8.150 nan 0.000 0.505 99 L N 1.668 122.730 121.223 -0.268 0.000 2.381 99 L HA 0.439 4.779 4.340 0.000 0.000 0.274 99 L C -0.158 176.686 176.870 -0.042 0.000 0.988 99 L CA -0.778 53.923 54.840 -0.232 0.000 0.824 99 L CB 2.002 43.685 42.059 -0.626 0.000 1.263 99 L HN 0.823 nan 8.230 nan 0.000 0.410 100 E N 3.346 123.590 120.200 0.073 0.000 2.316 100 E HA 0.399 4.749 4.350 0.000 0.000 0.275 100 E C -1.241 175.459 176.600 0.167 0.000 1.029 100 E CA -0.032 56.438 56.400 0.116 0.000 0.871 100 E CB 0.757 30.526 29.700 0.115 0.000 1.022 100 E HN 0.364 nan 8.360 nan 0.000 0.418 101 L N 4.183 125.486 121.223 0.133 0.000 2.322 101 L HA 0.774 5.114 4.340 0.000 0.000 0.279 101 L C 0.958 177.879 176.870 0.084 0.000 1.036 101 L CA -0.077 54.841 54.840 0.129 0.000 0.807 101 L CB 1.628 43.755 42.059 0.114 0.000 1.226 101 L HN 0.855 nan 8.230 nan 0.000 0.433 102 G N 1.161 109.997 108.800 0.059 0.000 2.070 102 G HA2 -0.095 3.865 3.960 0.000 0.000 0.076 102 G HA3 -0.095 3.865 3.960 0.000 0.000 0.076 102 G C 0.438 175.348 174.900 0.017 0.000 0.735 102 G CA -0.291 44.832 45.100 0.039 0.000 1.158 102 G HN 0.513 nan 8.290 nan 0.000 0.393 103 E N 0.907 121.118 120.200 0.017 0.000 2.268 103 E HA 0.044 4.394 4.350 0.000 0.000 0.195 103 E C 0.331 176.916 176.600 -0.024 0.000 0.995 103 E CA 0.755 57.156 56.400 0.002 0.000 0.836 103 E CB 0.014 29.720 29.700 0.010 0.000 0.763 103 E HN 0.242 nan 8.360 nan 0.000 0.491 104 K N 0.803 121.185 120.400 -0.030 0.000 2.259 104 K HA 0.312 4.632 4.320 0.000 0.000 0.252 104 K C -0.236 176.256 176.600 -0.180 0.000 0.936 104 K CA -0.616 55.593 56.287 -0.130 0.000 0.810 104 K CB 1.823 34.258 32.500 -0.109 0.000 1.143 104 K HN -0.173 nan 8.250 nan 0.000 0.427 105 Q N 1.172 120.755 119.800 -0.362 0.000 2.544 105 Q HA 0.490 4.830 4.340 0.000 0.000 0.291 105 Q C -1.285 174.349 176.000 -0.610 0.000 1.068 105 Q CA -0.720 54.919 55.803 -0.274 0.000 0.785 105 Q CB 1.807 30.474 28.738 -0.119 0.000 1.481 105 Q HN 0.518 nan 8.270 nan 0.000 0.430 106 Y N -0.842 119.401 120.300 -0.096 0.000 2.615 106 Y HA 0.572 5.122 4.550 -0.000 0.000 0.341 106 Y C -0.078 175.620 175.900 -0.336 0.000 1.089 106 Y CA -0.908 57.075 58.100 -0.195 0.000 1.049 106 Y CB 1.895 40.264 38.460 -0.151 0.000 1.296 106 Y HN 0.235 nan 8.280 nan 0.000 0.470 107 R N 1.297 121.490 120.500 -0.511 0.000 2.711 107 R HA 0.830 5.170 4.340 0.000 0.000 0.284 107 R C -1.898 173.858 176.300 -0.907 0.000 0.968 107 R CA -1.019 54.589 56.100 -0.820 0.000 0.924 107 R CB 1.832 31.320 30.300 -1.353 0.000 1.162 107 R HN 0.430 nan 8.270 nan 0.000 0.465 108 L N 0.902 121.801 121.223 -0.540 0.000 2.409 108 L HA 0.401 4.741 4.340 0.000 0.000 0.262 108 L C -0.216 176.634 176.870 -0.034 0.000 0.992 108 L CA -0.658 54.042 54.840 -0.232 0.000 0.817 108 L CB 1.827 43.841 42.059 -0.075 0.000 1.350 108 L HN 0.525 nan 8.230 nan 0.000 0.411 109 N N 0.037 118.836 118.700 0.165 0.000 2.381 109 N HA 0.172 4.912 4.740 0.000 0.000 0.254 109 N C -0.868 174.717 175.510 0.125 0.000 1.264 109 N CA -0.610 52.566 53.050 0.210 0.000 0.942 109 N CB 0.504 39.147 38.487 0.260 0.000 1.190 109 N HN 0.597 nan 8.380 nan 0.000 0.495 110 D N 0.064 120.534 120.400 0.116 0.000 2.458 110 D HA 0.112 4.752 4.640 0.000 0.000 0.243 110 D C 1.198 177.519 176.300 0.034 0.000 1.146 110 D CA 1.182 55.218 54.000 0.060 0.000 0.877 110 D CB 0.774 41.600 40.800 0.042 0.000 1.176 110 D HN 0.816 nan 8.370 nan 0.000 0.461 111 G N 2.061 110.871 108.800 0.016 0.000 2.217 111 G HA2 -0.332 3.628 3.960 0.000 0.000 0.246 111 G HA3 -0.332 3.628 3.960 0.000 0.000 0.246 111 G C 1.044 175.961 174.900 0.029 0.000 0.990 111 G CA 0.548 45.649 45.100 0.002 0.000 0.627 111 G HN 0.688 nan 8.290 nan 0.000 0.522 112 A N -0.485 122.371 122.820 0.059 0.000 2.123 112 A HA 0.617 4.937 4.320 0.000 0.000 0.214 112 A C 0.832 178.435 177.584 0.032 0.000 1.152 112 A CA 0.875 52.940 52.037 0.047 0.000 0.728 112 A CB -0.090 18.952 19.000 0.070 0.000 0.814 112 A HN 1.176 nan 8.150 nan 0.000 0.464 113 F N 0.029 119.924 119.950 -0.090 0.000 2.456 113 F HA 0.409 4.936 4.527 0.000 0.000 0.358 113 F C 0.667 176.400 175.800 -0.110 0.000 1.095 113 F CA -0.794 57.131 58.000 -0.125 0.000 1.216 113 F CB 1.083 39.986 39.000 -0.161 0.000 1.125 113 F HN 0.046 nan 8.300 nan 0.000 0.549 114 L N 4.954 125.548 121.223 -1.049 0.000 2.641 114 L HA 0.682 5.022 4.340 0.000 0.000 0.207 114 L C -0.182 175.995 176.870 -1.154 0.000 1.049 114 L CA 1.046 55.380 54.840 -0.844 0.000 0.866 114 L CB -0.113 41.672 42.059 -0.457 0.000 1.264 114 L HN 0.692 nan 8.230 nan 0.000 0.483 115 A N -0.381 121.707 122.820 -1.220 0.000 2.612 115 A HA 0.689 5.009 4.320 0.000 0.000 0.293 115 A C -2.244 175.204 177.584 -0.227 0.000 1.075 115 A CA -0.271 51.371 52.037 -0.658 0.000 0.680 115 A CB 1.290 20.086 19.000 -0.339 0.000 1.279 115 A HN 0.173 nan 8.150 nan 0.000 0.411 116 L N 0.670 121.990 121.223 0.162 0.000 2.526 116 L HA 0.491 4.831 4.340 0.000 0.000 0.263 116 L C -1.226 175.819 176.870 0.291 0.000 0.943 116 L CA -0.227 54.774 54.840 0.269 0.000 0.859 116 L CB 2.030 44.332 42.059 0.405 0.000 1.313 116 L HN 0.755 nan 8.230 nan 0.000 0.406 117 D N 2.565 123.077 120.400 0.187 0.000 2.525 117 D HA 0.087 4.727 4.640 0.000 0.000 0.235 117 D C 1.006 177.463 176.300 0.262 0.000 1.137 117 D CA 1.180 55.281 54.000 0.168 0.000 0.868 117 D CB 1.772 42.647 40.800 0.124 0.000 1.180 117 D HN 0.884 nan 8.370 nan 0.000 0.465 118 G N 1.295 110.179 108.800 0.141 0.000 2.498 118 G HA2 -0.233 3.727 3.960 0.000 0.000 0.219 118 G HA3 -0.233 3.727 3.960 0.000 0.000 0.219 118 G C 1.464 176.469 174.900 0.175 0.000 1.119 118 G CA 0.929 46.080 45.100 0.085 0.000 0.766 118 G HN 0.498 nan 8.290 nan 0.000 0.552 119 S N -0.118 115.665 115.700 0.137 0.000 2.489 119 S HA 0.509 4.979 4.470 0.000 0.000 0.228 119 S C 1.327 176.005 174.600 0.129 0.000 0.995 119 S CA 0.532 58.798 58.200 0.109 0.000 0.934 119 S CB 0.061 63.308 63.200 0.078 0.000 0.771 119 S HN 0.560 nan 8.310 nan 0.000 0.522 120 A N 0.551 123.476 122.820 0.174 0.000 2.242 120 A HA 0.783 5.103 4.320 0.000 0.000 0.304 120 A C -0.158 177.500 177.584 0.123 0.000 1.100 120 A CA -0.607 51.509 52.037 0.132 0.000 0.860 120 A CB 0.706 19.779 19.000 0.121 0.000 1.168 120 A HN 0.388 nan 8.150 nan 0.000 0.503 121 Q N -1.892 117.929 119.800 0.035 0.000 2.484 121 Q HA 0.669 5.009 4.340 0.000 0.000 0.285 121 Q C -1.679 174.286 176.000 -0.059 0.000 1.097 121 Q CA -0.515 55.252 55.803 -0.058 0.000 0.802 121 Q CB 1.961 30.662 28.738 -0.061 0.000 1.444 121 Q HN 0.894 nan 8.270 nan 0.000 0.429 122 Y N -1.258 118.889 120.300 -0.255 0.000 2.609 122 Y HA 0.778 5.328 4.550 -0.000 0.000 0.336 122 Y C -1.555 174.234 175.900 -0.185 0.000 1.129 122 Y CA -0.962 56.991 58.100 -0.245 0.000 1.040 122 Y CB 1.476 39.704 38.460 -0.386 0.000 1.310 122 Y HN 0.669 nan 8.280 nan 0.000 0.460 126 R N 3.293 123.467 120.500 -0.544 0.000 2.347 126 R HA 0.148 4.488 4.340 0.000 0.000 0.304 126 R C -0.276 175.800 176.300 -0.373 0.000 1.072 126 R CA -0.214 55.289 56.100 -0.995 0.000 0.980 126 R CB 0.728 30.397 30.300 -1.052 0.000 0.986 126 R HN 0.387 nan 8.270 nan 0.000 0.448 127 Q N 2.444 122.095 119.800 -0.250 0.000 2.373 127 Q HA -0.025 4.315 4.340 0.000 0.000 0.255 127 Q C -0.057 175.892 176.000 -0.086 0.000 0.980 127 Q CA -0.042 55.715 55.803 -0.076 0.000 0.882 127 Q CB 0.673 29.423 28.738 0.019 0.000 1.249 127 Q HN 0.585 nan 8.270 nan 0.000 0.438 128 N N 2.738 121.406 118.700 -0.053 0.000 3.117 128 N HA -0.035 4.705 4.740 0.000 0.000 0.323 128 N C 0.105 175.597 175.510 -0.029 0.000 1.245 128 N CA 0.077 53.099 53.050 -0.047 0.000 1.191 128 N CB -0.613 37.850 38.487 -0.041 0.000 1.451 128 N HN 0.542 nan 8.380 nan 0.000 0.555 129 I N -1.434 119.118 120.570 -0.029 0.000 8.632 129 I HA -0.308 3.862 4.170 0.000 0.000 0.126 129 I C 1.099 177.221 176.117 0.009 0.000 1.745 129 I CA 0.932 62.226 61.300 -0.011 0.000 2.187 129 I CB -0.639 37.353 38.000 -0.014 0.000 3.663 129 I HN 0.357 nan 8.210 nan 0.000 0.213 139 G N -0.865 108.039 108.800 0.173 0.000 2.785 139 G HA2 0.297 4.257 3.960 0.000 0.000 0.685 139 G HA3 0.297 4.257 3.960 0.000 0.000 0.685 139 G C -0.874 174.194 174.900 0.280 0.000 1.480 139 G CA 0.059 45.301 45.100 0.237 0.000 0.915 139 G HN 1.560 nan 8.290 nan 0.000 0.576 140 L N 0.851 122.170 121.223 0.160 0.000 2.298 140 L HA 0.855 5.195 4.340 0.000 0.000 0.284 140 L C -0.712 176.218 176.870 0.100 0.000 1.013 140 L CA -0.710 54.228 54.840 0.163 0.000 0.824 140 L CB 0.871 42.978 42.059 0.081 0.000 1.221 140 L HN 0.460 nan 8.230 nan 0.000 0.418 141 F N 3.836 123.829 119.950 0.072 0.000 2.508 141 F HA 0.721 5.248 4.527 -0.000 0.000 0.325 141 F C 0.212 176.068 175.800 0.093 0.000 1.090 141 F CA -0.603 57.447 58.000 0.083 0.000 0.945 141 F CB 1.969 41.009 39.000 0.067 0.000 1.156 141 F HN 0.137 nan 8.300 nan 0.000 0.463 145 T N 0.324 114.867 114.554 -0.017 0.000 2.881 145 T HA 0.835 5.185 4.350 0.000 0.000 0.278 145 T C -0.363 174.340 174.700 0.006 0.000 0.982 145 T CA -0.615 61.494 62.100 0.015 0.000 0.989 145 T CB 2.197 71.097 68.868 0.053 0.000 1.058 145 T HN 0.786 nan 8.240 nan 0.000 0.529 146 E N -0.757 119.451 120.200 0.013 0.000 2.388 146 E HA 0.504 4.854 4.350 0.000 0.000 0.280 146 E C -0.223 176.391 176.600 0.023 0.000 1.019 146 E CA -0.213 56.191 56.400 0.007 0.000 0.806 146 E CB 1.274 30.968 29.700 -0.010 0.000 1.246 146 E HN 1.405 nan 8.360 nan 0.000 0.443 147 G N 1.083 109.897 108.800 0.024 0.000 2.660 147 G HA2 -0.137 3.823 3.960 0.000 0.000 0.247 147 G HA3 -0.137 3.823 3.960 0.000 0.000 0.247 147 G C -1.148 173.780 174.900 0.048 0.000 1.328 147 G CA -0.349 44.773 45.100 0.036 0.000 0.884 147 G HN 0.469 nan 8.290 nan 0.000 0.531 148 L N 0.840 122.095 121.223 0.054 0.000 2.334 148 L HA 0.793 5.133 4.340 0.000 0.000 0.275 148 L C 1.087 178.002 176.870 0.075 0.000 1.036 148 L CA 0.177 55.053 54.840 0.060 0.000 0.807 148 L CB 1.214 43.304 42.059 0.052 0.000 1.231 148 L HN 2.208 nan 8.230 nan 0.000 0.438 149 G N 0.968 109.817 108.800 0.081 0.000 2.325 149 G HA2 0.066 4.027 3.960 0.000 0.000 0.285 149 G HA3 0.066 4.027 3.960 0.000 0.000 0.285 149 G C -1.259 173.694 174.900 0.089 0.000 1.303 149 G CA -0.803 44.351 45.100 0.090 0.000 0.970 149 G HN 0.446 nan 8.290 nan 0.000 0.490 150 T N 0.359 114.959 114.554 0.077 0.000 2.829 150 T HA 0.622 4.972 4.350 0.000 0.000 0.280 150 T C -0.678 173.994 174.700 -0.046 0.000 0.999 150 T CA -0.269 61.843 62.100 0.021 0.000 0.983 150 T CB 1.656 70.539 68.868 0.024 0.000 0.968 150 T HN 1.108 nan 8.240 nan 0.000 0.446 151 L N 3.933 125.098 121.223 -0.097 0.000 2.322 151 L HA 0.673 5.013 4.340 0.000 0.000 0.281 151 L C -1.513 175.194 176.870 -0.272 0.000 1.014 151 L CA -0.548 54.223 54.840 -0.116 0.000 0.815 151 L CB 0.817 42.835 42.059 -0.068 0.000 1.247 151 L HN 0.583 nan 8.230 nan 0.000 0.421 152 L N 5.747 126.778 121.223 -0.319 0.000 2.305 152 L HA 0.812 5.152 4.340 0.000 0.000 0.284 152 L C -0.094 176.560 176.870 -0.359 0.000 1.013 152 L CA -0.588 54.014 54.840 -0.398 0.000 0.819 152 L CB 1.488 43.276 42.059 -0.451 0.000 1.227 152 L HN 0.850 nan 8.230 nan 0.000 0.417 153 A N 3.449 126.083 122.820 -0.311 0.000 2.337 153 A HA 0.761 5.081 4.320 0.000 0.000 0.331 153 A C -0.744 176.723 177.584 -0.195 0.000 1.137 153 A CA -0.639 51.255 52.037 -0.240 0.000 0.807 153 A CB 1.365 20.219 19.000 -0.244 0.000 1.250 153 A HN 0.846 nan 8.150 nan 0.000 0.468 154 N N -0.477 118.147 118.700 -0.128 0.000 2.265 154 N HA 0.645 5.385 4.740 0.000 0.000 0.300 154 N C -0.712 174.795 175.510 -0.004 0.000 1.148 154 N CA -0.055 52.952 53.050 -0.073 0.000 0.772 154 N CB 2.090 40.532 38.487 -0.076 0.000 1.434 154 N HN 0.612 nan 8.380 nan 0.000 0.481 155 S N 0.056 115.777 115.700 0.036 0.000 2.648 155 S HA 0.603 5.073 4.470 0.000 0.000 0.305 155 S C -1.119 173.583 174.600 0.170 0.000 1.094 155 S CA -0.912 57.343 58.200 0.092 0.000 0.983 155 S CB 0.862 64.107 63.200 0.075 0.000 1.101 155 S HN 0.562 nan 8.310 nan 0.000 0.514 156 F N 1.845 121.796 119.950 0.003 0.000 2.361 156 F HA 0.657 5.184 4.527 -0.000 0.000 0.364 156 F C 0.669 176.471 175.800 0.002 0.000 1.120 156 F CA 0.490 58.482 58.000 -0.014 0.000 1.102 156 F CB 0.225 39.203 39.000 -0.038 0.000 1.183 156 F HN 1.352 nan 8.300 nan 0.000 0.476 157 G N 3.380 112.046 108.800 -0.224 0.000 2.582 157 G HA2 -0.063 3.897 3.960 0.000 0.000 0.222 157 G HA3 -0.063 3.897 3.960 0.000 0.000 0.222 157 G C -1.094 173.766 174.900 -0.067 0.000 1.311 157 G CA -0.586 44.359 45.100 -0.258 0.000 0.915 157 G HN 0.803 nan 8.290 nan 0.000 0.528 158 S N -0.520 115.146 115.700 -0.057 0.000 2.616 158 S HA 0.690 5.160 4.470 0.000 0.000 0.277 158 S C 0.553 175.162 174.600 0.015 0.000 1.234 158 S CA -0.351 57.837 58.200 -0.020 0.000 1.028 158 S CB 1.161 64.342 63.200 -0.032 0.000 0.988 158 S HN 0.617 nan 8.310 nan 0.000 0.522 159 I N 2.099 122.688 120.570 0.031 0.000 2.385 159 I HA 0.412 4.582 4.170 0.000 0.000 0.294 159 I C 0.127 176.285 176.117 0.070 0.000 0.988 159 I CA -0.375 60.969 61.300 0.072 0.000 1.265 159 I CB 1.260 39.316 38.000 0.093 0.000 1.388 159 I HN 0.402 nan 8.210 nan 0.000 0.480 160 K N 6.481 126.926 120.400 0.074 0.000 2.397 160 K HA 0.393 4.713 4.320 0.000 0.000 0.253 160 K C -1.037 175.560 176.600 -0.006 0.000 0.932 160 K CA -0.834 55.470 56.287 0.029 0.000 0.795 160 K CB 1.757 34.257 32.500 0.000 0.000 1.159 160 K HN 0.475 nan 8.250 nan 0.000 0.424 161 K N 5.914 126.277 120.400 -0.061 0.000 2.211 161 K HA 0.350 4.670 4.320 0.000 0.000 0.275 161 K C -1.004 175.464 176.600 -0.221 0.000 1.024 161 K CA -0.514 55.615 56.287 -0.263 0.000 0.887 161 K CB 0.694 33.072 32.500 -0.204 0.000 1.084 161 K HN 0.560 nan 8.250 nan 0.000 0.463 162 I N 3.030 123.430 120.570 -0.283 0.000 2.474 162 I HA 0.216 4.386 4.170 0.000 0.000 0.294 162 I C -0.423 175.578 176.117 -0.194 0.000 1.005 162 I CA -0.854 60.333 61.300 -0.188 0.000 1.113 162 I CB 2.355 40.260 38.000 -0.160 0.000 1.289 162 I HN 0.545 nan 8.210 nan 0.000 0.436 163 T N 6.759 121.239 114.554 -0.124 0.000 2.770 163 T HA 0.515 4.865 4.350 0.000 0.000 0.283 163 T C -0.268 174.388 174.700 -0.073 0.000 0.988 163 T CA -0.430 61.617 62.100 -0.090 0.000 0.957 163 T CB 1.020 69.858 68.868 -0.050 0.000 0.930 163 T HN 0.276 nan 8.240 nan 0.000 0.443 164 L N 2.791 123.970 121.223 -0.073 0.000 2.289 164 L HA 0.412 4.752 4.340 0.000 0.000 0.285 164 L C 0.345 177.145 176.870 -0.116 0.000 1.049 164 L CA -0.416 54.372 54.840 -0.086 0.000 0.804 164 L CB 1.358 43.370 42.059 -0.078 0.000 1.195 164 L HN 0.636 nan 8.230 nan 0.000 0.428 165 D N 1.465 121.766 120.400 -0.166 0.000 2.643 165 D HA 0.325 4.965 4.640 0.000 0.000 0.244 165 D C 0.818 176.761 176.300 -0.596 0.000 1.257 165 D CA 0.699 54.566 54.000 -0.221 0.000 0.831 165 D CB 0.411 41.186 40.800 -0.042 0.000 1.043 165 D HN 0.730 nan 8.370 nan 0.000 0.488 166 G N -1.148 107.156 108.800 -0.827 0.000 2.336 166 G HA2 -0.125 3.835 3.960 0.000 0.000 0.194 166 G HA3 -0.125 3.835 3.960 0.000 0.000 0.194 166 G C 0.856 175.622 174.900 -0.224 0.000 0.999 166 G CA -0.145 44.544 45.100 -0.685 0.000 0.669 166 G HN 0.577 nan 8.290 nan 0.000 0.482 167 G N -0.742 107.963 108.800 -0.158 0.000 2.494 167 G HA2 0.600 4.560 3.960 0.000 0.000 0.270 167 G HA3 0.600 4.560 3.960 0.000 0.000 0.270 167 G C 0.127 175.010 174.900 -0.028 0.000 1.423 167 G CA 0.982 46.043 45.100 -0.066 0.000 1.055 167 G HN 0.934 nan 8.290 nan 0.000 0.536 171 I N 1.685 122.274 120.570 0.031 0.000 2.647 171 I HA 0.389 4.559 4.170 0.000 0.000 0.295 171 I C -0.356 175.776 176.117 0.025 0.000 1.078 171 I CA -1.073 60.261 61.300 0.058 0.000 1.048 171 I CB 1.968 40.060 38.000 0.153 0.000 1.239 171 I HN 0.537 nan 8.210 nan 0.000 0.421 172 D N 4.549 124.981 120.400 0.053 0.000 2.520 172 D HA -0.124 4.516 4.640 0.000 0.000 0.243 172 D C 0.862 177.227 176.300 0.109 0.000 1.160 172 D CA 0.839 54.889 54.000 0.083 0.000 0.877 172 D CB 0.588 41.499 40.800 0.185 0.000 1.150 172 D HN 0.594 nan 8.370 nan 0.000 0.494 173 N N 3.037 121.759 118.700 0.037 0.000 2.364 173 N HA -0.183 4.557 4.740 0.000 0.000 0.183 173 N C 1.305 176.868 175.510 0.088 0.000 1.022 173 N CA 0.835 53.912 53.050 0.045 0.000 0.883 173 N CB 0.091 38.578 38.487 -0.001 0.000 0.965 173 N HN 0.513 nan 8.380 nan 0.000 0.438 174 A N -0.212 122.651 122.820 0.072 0.000 2.121 174 A HA -0.108 4.212 4.320 0.000 0.000 0.218 174 A C 1.347 178.879 177.584 -0.087 0.000 1.154 174 A CA 0.898 52.936 52.037 0.002 0.000 0.679 174 A CB -0.362 18.618 19.000 -0.034 0.000 0.795 174 A HN 0.442 nan 8.150 nan 0.000 0.458 175 H N -1.418 117.712 119.070 0.099 0.000 2.586 175 H HA 0.255 4.810 4.556 -0.000 0.000 0.273 175 H C -0.495 174.905 175.328 0.120 0.000 0.997 175 H CA 0.101 56.209 56.048 0.100 0.000 1.177 175 H CB 0.447 30.250 29.762 0.069 0.000 1.471 175 H HN 0.179 nan 8.280 nan 0.000 0.538 176 V N 2.113 122.160 119.914 0.223 0.000 2.383 176 V HA 0.026 4.146 4.120 0.000 0.000 0.275 176 V C 1.272 177.537 176.094 0.286 0.000 1.036 176 V CA -0.057 62.396 62.300 0.254 0.000 0.889 176 V CB 1.819 33.795 31.823 0.256 0.000 0.985 176 V HN 0.028 nan 8.190 nan 0.000 0.459 177 V N 3.945 124.032 119.914 0.288 0.000 2.326 177 V HA 0.430 4.550 4.120 0.000 0.000 0.238 177 V C 0.812 177.076 176.094 0.284 0.000 1.038 177 V CA 1.453 63.898 62.300 0.242 0.000 1.032 177 V CB 0.065 31.994 31.823 0.178 0.000 0.675 177 V HN 0.928 nan 8.190 nan 0.000 0.467 178 A N -0.955 122.084 122.820 0.365 0.000 2.612 178 A HA 0.689 5.009 4.320 0.000 0.000 0.293 178 A C -2.100 175.816 177.584 0.552 0.000 1.075 178 A CA -0.375 51.839 52.037 0.295 0.000 0.680 178 A CB 1.237 20.246 19.000 0.016 0.000 1.279 178 A HN 0.609 nan 8.150 nan 0.000 0.411 179 W N -0.184 121.258 121.300 0.237 0.000 3.137 179 W HA 0.704 5.364 4.660 0.000 0.000 0.324 179 W C -0.546 176.126 176.519 0.254 0.000 1.253 179 W CA -0.557 56.905 57.345 0.195 0.000 1.183 179 W CB 0.583 29.994 29.460 -0.082 0.000 1.424 179 W HN 0.635 nan 8.180 nan 0.000 0.566 180 S N 1.988 117.870 115.700 0.304 0.000 2.546 180 S HA -0.020 4.450 4.470 0.000 0.000 0.290 180 S C 1.282 175.884 174.600 0.003 0.000 1.290 180 S CA -0.269 57.918 58.200 -0.022 0.000 1.069 180 S CB 0.860 64.071 63.200 0.020 0.000 0.846 180 S HN 0.636 nan 8.310 nan 0.000 0.495 181 R N 2.245 122.648 120.500 -0.163 0.000 2.148 181 R HA -0.108 4.232 4.340 0.000 0.000 0.227 181 R C 1.884 178.230 176.300 0.077 0.000 1.103 181 R CA 1.336 57.405 56.100 -0.053 0.000 0.983 181 R CB -0.068 30.171 30.300 -0.102 0.000 0.874 181 R HN 0.823 nan 8.270 nan 0.000 0.451 182 E N 0.436 120.662 120.200 0.044 0.000 2.338 182 E HA -0.139 4.211 4.350 0.000 0.000 0.197 182 E C 0.506 177.206 176.600 0.168 0.000 1.007 182 E CA 0.481 56.932 56.400 0.084 0.000 0.849 182 E CB -0.189 29.536 29.700 0.042 0.000 0.774 182 E HN 0.346 nan 8.360 nan 0.000 0.506 183 L N 2.011 123.383 121.223 0.249 0.000 2.453 183 L HA 0.139 4.479 4.340 0.000 0.000 0.261 183 L C -0.178 176.919 176.870 0.379 0.000 1.179 183 L CA -0.360 54.671 54.840 0.318 0.000 0.813 183 L CB 0.547 42.846 42.059 0.400 0.000 1.110 183 L HN -0.138 nan 8.230 nan 0.000 0.466 184 D N 0.363 120.947 120.400 0.307 0.000 2.225 184 D HA 0.405 5.045 4.640 0.000 0.000 0.248 184 D C -1.049 175.431 176.300 0.299 0.000 1.096 184 D CA 0.135 54.285 54.000 0.250 0.000 0.863 184 D CB 0.951 41.829 40.800 0.130 0.000 1.156 184 D HN 0.292 nan 8.370 nan 0.000 0.450 185 Y N -0.516 119.857 120.300 0.120 0.000 2.581 185 Y HA 0.713 5.263 4.550 0.000 0.000 0.345 185 Y C -1.797 174.052 175.900 -0.086 0.000 1.036 185 Y CA -1.260 56.795 58.100 -0.075 0.000 1.042 185 Y CB 2.041 40.461 38.460 -0.067 0.000 1.289 185 Y HN 0.136 nan 8.280 nan 0.000 0.471 186 D N 2.732 122.986 120.400 -0.244 0.000 2.591 186 D HA 0.323 4.963 4.640 0.000 0.000 0.222 186 D C -1.620 174.665 176.300 -0.025 0.000 1.360 186 D CA -0.189 53.693 54.000 -0.197 0.000 0.967 186 D CB 1.264 42.002 40.800 -0.103 0.000 1.456 186 D HN 0.734 nan 8.370 nan 0.000 0.588 187 I N 4.553 125.131 120.570 0.014 0.000 2.325 187 I HA 0.386 4.556 4.170 0.000 0.000 0.291 187 I C -0.026 176.103 176.117 0.020 0.000 1.019 187 I CA -0.305 60.977 61.300 -0.030 0.000 1.302 187 I CB 0.681 38.717 38.000 0.059 0.000 1.401 187 I HN 0.475 nan 8.210 nan 0.000 0.485 188 H N 4.275 123.313 119.070 -0.054 0.000 2.981 188 H HA 0.615 5.171 4.556 -0.000 0.000 0.327 188 H C -1.675 173.641 175.328 -0.020 0.000 1.342 188 H CA -1.122 54.904 56.048 -0.038 0.000 1.123 188 H CB 1.054 30.783 29.762 -0.054 0.000 1.851 188 H HN 0.340 nan 8.280 nan 0.000 0.531 189 L N 1.050 122.343 121.223 0.116 0.000 2.334 189 L HA 0.332 4.672 4.340 0.000 0.000 0.277 189 L C 0.850 177.822 176.870 0.170 0.000 1.075 189 L CA 0.121 55.006 54.840 0.076 0.000 0.804 189 L CB 1.274 43.384 42.059 0.084 0.000 1.174 189 L HN 0.902 nan 8.230 nan 0.000 0.438 190 E N 1.826 122.083 120.200 0.096 0.000 2.371 190 E HA 0.009 4.359 4.350 0.000 0.000 0.194 190 E C -0.528 176.116 176.600 0.074 0.000 1.012 190 E CA 0.466 56.934 56.400 0.113 0.000 0.860 190 E CB 0.180 29.917 29.700 0.061 0.000 0.811 190 E HN 0.819 nan 8.360 nan 0.000 0.502 191 N N -1.818 116.920 118.700 0.064 0.000 3.308 191 N HA 0.182 4.922 4.740 0.000 0.000 0.276 191 N C -0.218 175.330 175.510 0.065 0.000 1.533 191 N CA -0.550 52.530 53.050 0.051 0.000 0.878 191 N CB 0.108 38.614 38.487 0.031 0.000 1.566 191 N HN -0.093 nan 8.380 nan 0.000 0.546 192 G N -1.085 107.751 108.800 0.060 0.000 2.690 192 G HA2 0.246 4.206 3.960 0.000 0.000 0.239 192 G HA3 0.246 4.206 3.960 0.000 0.000 0.239 192 G C -0.423 174.554 174.900 0.128 0.000 1.233 192 G CA -0.366 44.789 45.100 0.091 0.000 0.847 192 G HN 0.480 nan 8.290 nan 0.000 0.588 196 S N 0.979 116.613 115.700 -0.110 0.000 2.428 196 S HA 0.021 4.491 4.470 0.000 0.000 0.230 196 S C 1.529 176.013 174.600 -0.193 0.000 1.014 196 S CA 1.032 59.158 58.200 -0.123 0.000 0.957 196 S CB -0.018 63.123 63.200 -0.097 0.000 0.784 196 S HN 0.388 nan 8.310 nan 0.000 0.499 197 I N 1.856 122.246 120.570 -0.300 0.000 2.286 197 I HA -0.096 4.074 4.170 0.000 0.000 0.248 197 I C 2.551 178.579 176.117 -0.148 0.000 1.115 197 I CA 1.361 62.493 61.300 -0.280 0.000 1.392 197 I CB -1.902 35.907 38.000 -0.319 0.000 1.065 197 I HN 0.340 nan 8.210 nan 0.000 0.418 198 G N 0.595 109.326 108.800 -0.114 0.000 2.396 198 G HA2 -0.199 3.761 3.960 0.000 0.000 0.214 198 G HA3 -0.199 3.761 3.960 0.000 0.000 0.214 198 G C 1.699 176.568 174.900 -0.051 0.000 1.166 198 G CA 1.254 46.312 45.100 -0.070 0.000 0.793 198 G HN 0.470 nan 8.290 nan 0.000 0.533 199 T N -2.438 112.086 114.554 -0.050 0.000 3.014 199 T HA 0.304 4.654 4.350 0.000 0.000 0.263 199 T C 2.038 176.724 174.700 -0.023 0.000 1.078 199 T CA 1.149 63.231 62.100 -0.030 0.000 1.135 199 T CB -0.212 68.643 68.868 -0.022 0.000 0.895 199 T HN 1.363 nan 8.240 nan 0.000 0.480 200 G N 1.298 110.075 108.800 -0.039 0.000 2.153 200 G HA2 -0.195 3.765 3.960 0.000 0.000 0.252 200 G HA3 -0.195 3.765 3.960 0.000 0.000 0.252 200 G C -0.275 174.626 174.900 0.001 0.000 0.994 200 G CA 0.087 45.173 45.100 -0.023 0.000 0.698 200 G HN 0.599 nan 8.290 nan 0.000 0.521 201 E N 0.351 120.549 120.200 -0.003 0.000 2.175 201 E HA 0.585 4.935 4.350 0.000 0.000 0.278 201 E C 0.938 177.546 176.600 0.015 0.000 0.969 201 E CA 0.291 56.700 56.400 0.014 0.000 0.796 201 E CB 1.383 31.088 29.700 0.009 0.000 1.104 201 E HN 0.355 nan 8.360 nan 0.000 0.395 202 G N 0.881 109.698 108.800 0.028 0.000 2.543 202 G HA2 0.396 4.356 3.960 0.000 0.000 0.267 202 G HA3 0.396 4.356 3.960 0.000 0.000 0.267 202 G C 0.057 174.960 174.900 0.006 0.000 1.406 202 G CA -0.421 44.698 45.100 0.032 0.000 1.048 202 G HN 0.356 nan 8.290 nan 0.000 0.548 203 V N -1.009 118.904 119.914 -0.002 0.000 2.901 203 V HA 0.447 4.567 4.120 0.000 0.000 0.307 203 V C 0.730 176.755 176.094 -0.115 0.000 1.084 203 V CA -0.423 61.839 62.300 -0.062 0.000 1.184 203 V CB 0.354 32.151 31.823 -0.044 0.000 0.941 203 V HN 0.981 nan 8.190 nan 0.000 0.493 204 V N 0.895 120.654 119.914 -0.258 0.000 2.994 204 V HA 0.691 4.811 4.120 0.000 0.000 0.318 204 V C -0.198 175.657 176.094 -0.398 0.000 1.085 204 V CA -0.924 61.209 62.300 -0.279 0.000 0.998 204 V CB 1.840 33.493 31.823 -0.282 0.000 1.063 204 V HN 1.006 nan 8.190 nan 0.000 0.447 205 N N 0.915 119.401 118.700 -0.357 0.000 2.443 205 N HA 0.443 5.183 4.740 0.000 0.000 0.269 205 N C -0.884 174.212 175.510 -0.689 0.000 0.985 205 N CA -0.175 52.538 53.050 -0.561 0.000 0.921 205 N CB 1.844 39.909 38.487 -0.704 0.000 1.195 205 N HN 0.917 nan 8.380 nan 0.000 0.492 206 T N 4.146 118.383 114.554 -0.528 0.000 2.749 206 T HA 0.448 4.798 4.350 0.000 0.000 0.287 206 T C -0.383 174.040 174.700 -0.462 0.000 0.970 206 T CA -0.148 61.754 62.100 -0.330 0.000 0.980 206 T CB -0.096 68.765 68.868 -0.012 0.000 0.924 206 T HN 0.210 nan 8.240 nan 0.000 0.456 207 F N 2.667 122.592 119.950 -0.041 0.000 2.450 207 F HA 0.663 5.190 4.527 0.000 0.000 0.332 207 F C 0.956 176.753 175.800 -0.004 0.000 1.093 207 F CA -1.092 56.889 58.000 -0.032 0.000 1.003 207 F CB 1.365 40.315 39.000 -0.082 0.000 1.151 207 F HN 0.211 nan 8.300 nan 0.000 0.474 208 R N 1.251 121.876 120.500 0.208 0.000 2.564 208 R HA 0.709 5.049 4.340 0.000 0.000 0.284 208 R C -0.225 176.147 176.300 0.119 0.000 1.031 208 R CA -0.840 55.329 56.100 0.116 0.000 0.904 208 R CB 2.139 32.481 30.300 0.071 0.000 1.199 208 R HN 0.944 nan 8.270 nan 0.000 0.443 209 G N 1.249 110.078 108.800 0.049 0.000 2.297 209 G HA2 -0.128 3.832 3.960 0.000 0.000 0.209 209 G HA3 -0.128 3.832 3.960 0.000 0.000 0.209 209 G C -1.658 173.192 174.900 -0.083 0.000 1.267 209 G CA -0.904 44.233 45.100 0.061 0.000 1.127 209 G HN 0.593 nan 8.290 nan 0.000 0.498 210 H N 0.096 119.204 119.070 0.062 0.000 2.466 210 H HA 0.704 5.260 4.556 0.000 0.000 0.338 210 H C 0.693 176.049 175.328 0.047 0.000 1.091 210 H CA 0.724 56.798 56.048 0.043 0.000 1.207 210 H CB 1.550 31.331 29.762 0.032 0.000 1.466 210 H HN 1.828 nan 8.280 nan 0.000 0.493 211 G N 1.638 110.510 108.800 0.119 0.000 2.337 211 G HA2 0.249 4.209 3.960 0.000 0.000 0.298 211 G HA3 0.249 4.209 3.960 0.000 0.000 0.298 211 G C -1.531 173.386 174.900 0.029 0.000 1.335 211 G CA -1.054 44.097 45.100 0.086 0.000 0.875 211 G HN 0.416 nan 8.290 nan 0.000 0.579 212 E N -0.824 119.405 120.200 0.049 0.000 2.214 212 E HA 0.764 5.114 4.350 0.000 0.000 0.274 212 E C -0.282 176.262 176.600 -0.093 0.000 0.977 212 E CA -0.462 55.901 56.400 -0.061 0.000 0.827 212 E CB 2.130 31.802 29.700 -0.047 0.000 1.130 212 E HN 0.513 nan 8.360 nan 0.000 0.394 213 I N 2.518 122.907 120.570 -0.302 0.000 2.447 213 I HA 0.287 4.457 4.170 0.000 0.000 0.287 213 I C -1.148 174.764 176.117 -0.341 0.000 1.023 213 I CA -0.840 60.286 61.300 -0.290 0.000 1.083 213 I CB 1.014 38.709 38.000 -0.509 0.000 1.245 213 I HN 0.428 nan 8.210 nan 0.000 0.434 214 Y N 6.805 127.124 120.300 0.032 0.000 2.353 214 Y HA 0.562 5.112 4.550 -0.000 0.000 0.340 214 Y C 0.366 176.301 175.900 0.058 0.000 0.972 214 Y CA -0.744 57.375 58.100 0.033 0.000 1.157 214 Y CB 1.194 39.667 38.460 0.022 0.000 1.157 214 Y HN 0.385 nan 8.280 nan 0.000 0.495 215 I N 0.930 121.584 120.570 0.140 0.000 2.863 215 I HA 0.663 4.833 4.170 0.000 0.000 0.311 215 I C -0.907 175.300 176.117 0.150 0.000 1.026 215 I CA -1.259 60.129 61.300 0.147 0.000 1.077 215 I CB 2.095 40.153 38.000 0.096 0.000 1.262 215 I HN 0.559 nan 8.210 nan 0.000 0.461 216 Q N 1.826 121.733 119.800 0.178 0.000 2.348 216 Q HA 0.430 4.770 4.340 0.000 0.000 0.271 216 Q C -0.222 175.903 176.000 0.209 0.000 1.067 216 Q CA -0.632 55.258 55.803 0.145 0.000 0.839 216 Q CB 1.934 30.745 28.738 0.122 0.000 1.354 216 Q HN 0.794 nan 8.270 nan 0.000 0.447 217 S N 1.747 117.505 115.700 0.097 0.000 2.631 217 S HA 0.238 4.709 4.470 0.000 0.000 0.217 217 S C 0.284 174.939 174.600 0.092 0.000 0.958 217 S CA -0.276 57.977 58.200 0.089 0.000 0.920 217 S CB -0.199 62.996 63.200 -0.009 0.000 0.776 217 S HN 0.520 nan 8.310 nan 0.000 0.517 218 L N 1.263 122.473 121.223 -0.021 0.000 2.371 218 L HA 0.556 4.896 4.340 0.000 0.000 0.262 218 L C -0.789 175.977 176.870 -0.174 0.000 1.006 218 L CA -0.885 53.833 54.840 -0.205 0.000 0.818 218 L CB 1.848 43.327 42.059 -0.967 0.000 1.354 218 L HN 0.058 nan 8.230 nan 0.000 0.415 219 N N 1.632 120.312 118.700 -0.034 0.000 2.476 219 N HA 0.172 4.912 4.740 0.000 0.000 0.257 219 N C 0.289 175.993 175.510 0.323 0.000 0.970 219 N CA -0.425 52.601 53.050 -0.040 0.000 0.938 219 N CB 1.774 40.225 38.487 -0.060 0.000 1.144 219 N HN 0.569 nan 8.380 nan 0.000 0.500 220 L N 4.069 125.466 121.223 0.289 0.000 2.046 220 L HA -0.043 4.297 4.340 0.000 0.000 0.208 220 L C 2.086 179.023 176.870 0.113 0.000 1.077 220 L CA 1.887 56.780 54.840 0.088 0.000 0.747 220 L CB -0.440 41.521 42.059 -0.163 0.000 0.896 220 L HN 0.748 nan 8.230 nan 0.000 0.432 221 E N -1.560 118.687 120.200 0.079 0.000 2.077 221 E HA -0.239 4.111 4.350 0.000 0.000 0.193 221 E C 2.072 178.725 176.600 0.087 0.000 0.989 221 E CA 0.989 57.424 56.400 0.059 0.000 0.800 221 E CB 0.017 29.743 29.700 0.044 0.000 0.746 221 E HN 0.500 nan 8.360 nan 0.000 0.452 222 Q N -0.282 119.598 119.800 0.132 0.000 2.119 222 Q HA -0.159 4.181 4.340 0.000 0.000 0.201 222 Q C 2.020 178.138 176.000 0.198 0.000 0.972 222 Q CA 1.010 56.900 55.803 0.145 0.000 0.847 222 Q CB -0.424 28.413 28.738 0.165 0.000 0.903 222 Q HN 0.350 nan 8.270 nan 0.000 0.433 223 F N 1.326 121.355 119.950 0.132 0.000 2.134 223 F HA -0.112 4.415 4.527 0.000 0.000 0.299 223 F C 2.151 178.001 175.800 0.082 0.000 1.097 223 F CA 1.227 59.318 58.000 0.150 0.000 1.264 223 F CB -0.520 38.650 39.000 0.284 0.000 1.001 223 F HN 0.034 nan 8.300 nan 0.000 0.479 224 A N 0.269 123.053 122.820 -0.060 0.000 1.940 224 A HA -0.086 4.234 4.320 0.000 0.000 0.219 224 A C 2.509 180.003 177.584 -0.150 0.000 1.176 224 A CA 1.684 53.618 52.037 -0.173 0.000 0.631 224 A CB -1.822 17.139 19.000 -0.065 0.000 0.814 224 A HN 0.512 nan 8.150 nan 0.000 0.446 225 G N -0.543 108.215 108.800 -0.070 0.000 2.432 225 G HA2 -0.196 3.764 3.960 0.000 0.000 0.219 225 G HA3 -0.196 3.764 3.960 0.000 0.000 0.219 225 G C 1.689 176.541 174.900 -0.081 0.000 1.135 225 G CA 1.921 46.988 45.100 -0.054 0.000 0.767 225 G HN 0.736 nan 8.290 nan 0.000 0.550 226 T N -0.859 113.638 114.554 -0.095 0.000 3.035 226 T HA 0.146 4.496 4.350 0.000 0.000 0.268 226 T C 2.265 176.912 174.700 -0.089 0.000 1.109 226 T CA 0.614 62.672 62.100 -0.071 0.000 1.119 226 T CB -0.131 68.737 68.868 -0.001 0.000 0.900 226 T HN 0.210 nan 8.240 nan 0.000 0.503 227 L N -0.271 120.846 121.223 -0.177 0.000 2.375 227 L HA 0.232 4.572 4.340 0.000 0.000 0.215 227 L C 2.794 179.634 176.870 -0.049 0.000 1.108 227 L CA 0.408 55.198 54.840 -0.084 0.000 0.830 227 L CB -0.314 41.607 42.059 -0.229 0.000 0.959 227 L HN 0.160 nan 8.230 nan 0.000 0.457 228 K N 1.050 121.388 120.400 -0.102 0.000 2.059 228 K HA -0.257 4.063 4.320 0.000 0.000 0.212 228 K C 2.167 178.689 176.600 -0.130 0.000 1.050 228 K CA 2.188 58.418 56.287 -0.094 0.000 0.927 228 K CB -0.299 32.149 32.500 -0.086 0.000 0.714 228 K HN 0.411 nan 8.250 nan 0.000 0.447 229 R N 0.096 120.447 120.500 -0.248 0.000 2.127 229 R HA -0.174 4.166 4.340 0.000 0.000 0.238 229 R C 1.427 177.517 176.300 -0.351 0.000 1.134 229 R CA 1.795 57.682 56.100 -0.355 0.000 0.975 229 R CB -0.687 29.286 30.300 -0.546 0.000 0.865 229 R HN 0.321 nan 8.270 nan 0.000 0.447 230 Y N 0.756 121.032 120.300 -0.040 0.000 2.490 230 Y HA 0.319 4.870 4.550 0.000 0.000 0.281 230 Y C 0.782 176.662 175.900 -0.033 0.000 1.174 230 Y CA -0.502 57.578 58.100 -0.033 0.000 1.295 230 Y CB 0.342 38.780 38.460 -0.036 0.000 1.062 230 Y HN -0.057 nan 8.280 nan 0.000 0.522 231 L N 0.000 121.255 121.223 0.054 0.000 2.949 231 L HA 0.000 4.340 4.340 0.000 0.000 0.249 231 L CA 0.000 54.856 54.840 0.027 0.000 0.813 231 L CB 0.000 42.064 42.059 0.009 0.000 0.961 231 L HN 0.000 nan 8.230 nan 0.000 0.502