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 3mgc_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNGIRWIASY PKAGNTWVRC MLAAYITXXX XXXXXXXXXX XLTLEAMLRF DATA SEQUENCE GDLPPAEPME PVLVKTHLKA DVPVLGLYGE ATAKVLYLVR NPRDMLLSSM DATA SEQUENCE RMASISRDDV EKSRDFARKF IANEGLGWXX XXXXXXVGLG SWPENVRSWT DATA SEQUENCE ESSSDRFPNA DVLTMRYEDL KGDPVARFSE IVEFLDLGGP VDIEDIRRAV DATA SEQUENCE AASTLERMRE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXGRYD DATA SEQUENCE QSLSFLGEDI ESDYQELLHG DSGFALYAKQ YGYAG 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 0.000 176.263 176.300 -0.062 0.000 1.140 1 M CA 0.000 55.266 55.300 -0.057 0.000 0.988 1 M CB 0.000 32.559 32.600 -0.069 0.000 1.302 2 N N 1.057 119.727 118.700 -0.051 0.000 2.296 2 N HA 0.925 5.666 4.740 0.001 0.000 0.294 2 N C -0.282 175.197 175.510 -0.052 0.000 1.033 2 N CA 0.162 53.180 53.050 -0.054 0.000 0.839 2 N CB 2.479 40.943 38.487 -0.039 0.000 1.395 2 N HN 2.442 nan 8.380 nan 0.000 0.479 3 G N 0.653 109.407 108.800 -0.075 0.000 2.315 3 G HA2 0.203 4.163 3.960 0.001 0.000 0.294 3 G HA3 0.203 4.163 3.960 0.001 0.000 0.294 3 G C -1.481 173.324 174.900 -0.157 0.000 1.300 3 G CA -0.854 44.198 45.100 -0.079 0.000 0.843 3 G HN 0.402 nan 8.290 nan 0.000 0.527 4 I N 0.289 120.732 120.570 -0.212 0.000 2.638 4 I HA 0.401 4.572 4.170 0.001 0.000 0.286 4 I C 0.601 176.422 176.117 -0.494 0.000 1.088 4 I CA -0.002 61.026 61.300 -0.454 0.000 1.397 4 I CB 1.099 38.682 38.000 -0.696 0.000 1.414 4 I HN 0.438 nan 8.210 nan 0.000 0.566 5 R N 4.716 124.872 120.500 -0.573 0.000 2.451 5 R HA 0.322 4.663 4.340 0.001 0.000 0.307 5 R C -1.618 174.400 176.300 -0.470 0.000 0.965 5 R CA -0.481 55.378 56.100 -0.401 0.000 0.865 5 R CB 1.323 31.489 30.300 -0.222 0.000 1.174 5 R HN 0.446 nan 8.270 nan 0.000 0.455 6 W N 4.640 125.881 121.300 -0.099 0.000 2.338 6 W HA 0.359 5.020 4.660 0.001 0.000 0.307 6 W C -0.114 176.313 176.519 -0.153 0.000 1.167 6 W CA -0.775 56.491 57.345 -0.131 0.000 1.208 6 W CB 0.844 30.240 29.460 -0.107 0.000 1.228 6 W HN 0.200 nan 8.180 nan 0.000 0.499 7 I N 4.399 124.994 120.570 0.041 0.000 2.310 7 I HA 0.384 4.554 4.170 0.001 0.000 0.287 7 I C 0.241 176.272 176.117 -0.142 0.000 1.073 7 I CA -1.081 60.196 61.300 -0.038 0.000 1.216 7 I CB -0.497 37.486 38.000 -0.028 0.000 1.415 7 I HN 0.468 nan 8.210 nan 0.000 0.480 8 A N 5.343 127.993 122.820 -0.283 0.000 2.331 8 A HA 0.878 5.199 4.320 0.001 0.000 0.320 8 A C -0.023 177.348 177.584 -0.355 0.000 1.138 8 A CA -0.342 51.397 52.037 -0.497 0.000 0.790 8 A CB 1.468 19.567 19.000 -1.501 0.000 1.206 8 A HN 0.713 nan 8.150 nan 0.000 0.470 9 S N 1.463 117.052 115.700 -0.186 0.000 2.587 9 S HA 0.600 5.071 4.470 0.001 0.000 0.269 9 S C -1.015 173.719 174.600 0.223 0.000 1.154 9 S CA -0.607 57.498 58.200 -0.159 0.000 0.824 9 S CB 0.352 63.484 63.200 -0.114 0.000 1.118 9 S HN 0.781 nan 8.310 nan 0.000 0.462 10 Y N 1.915 122.261 120.300 0.077 0.000 2.459 10 Y HA 0.362 4.913 4.550 0.002 0.000 0.349 10 Y C -2.224 173.667 175.900 -0.016 0.000 1.266 10 Y CA -0.799 57.386 58.100 0.141 0.000 1.483 10 Y CB 0.201 38.799 38.460 0.231 0.000 1.362 10 Y HN 0.490 nan 8.280 nan 0.000 0.628 11 P HA -0.024 nan 4.420 nan 0.000 0.262 11 P C -0.607 176.573 177.300 -0.199 0.000 1.182 11 P CA 0.953 63.678 63.100 -0.625 0.000 0.761 11 P CB 0.254 31.616 31.700 -0.565 0.000 0.795 12 K N 1.409 121.720 120.400 -0.148 0.000 3.341 12 K HA -0.242 4.079 4.320 0.001 0.000 0.305 12 K C 0.715 177.207 176.600 -0.179 0.000 1.270 12 K CA 0.904 57.119 56.287 -0.121 0.000 0.897 12 K CB -1.709 30.715 32.500 -0.126 0.000 1.264 12 K HN 0.545 nan 8.250 nan 0.000 0.468 13 A N -0.906 121.852 122.820 -0.103 0.000 2.390 13 A HA 0.569 4.890 4.320 0.001 0.000 0.232 13 A C 1.413 178.914 177.584 -0.138 0.000 1.233 13 A CA 1.214 53.158 52.037 -0.155 0.000 0.907 13 A CB 0.565 19.566 19.000 0.002 0.000 0.967 13 A HN 0.710 nan 8.150 nan 0.000 0.512 14 G N 0.637 109.419 108.800 -0.029 0.000 3.345 14 G HA2 -0.223 3.738 3.960 0.001 0.000 0.199 14 G HA3 -0.223 3.738 3.960 0.001 0.000 0.199 14 G C 0.897 175.896 174.900 0.165 0.000 1.057 14 G CA 0.544 45.747 45.100 0.172 0.000 0.865 14 G HN 0.590 nan 8.290 nan 0.000 0.449 15 N N 1.421 120.171 118.700 0.084 0.000 2.244 15 N HA 0.009 4.750 4.740 0.001 0.000 0.183 15 N C 1.751 177.298 175.510 0.061 0.000 1.016 15 N CA 2.608 55.676 53.050 0.030 0.000 0.866 15 N CB -0.935 37.521 38.487 -0.052 0.000 0.980 15 N HN 0.366 nan 8.380 nan 0.000 0.430 16 T N -0.311 114.311 114.554 0.113 0.000 2.643 16 T HA -0.174 4.177 4.350 0.001 0.000 0.264 16 T C 1.137 175.947 174.700 0.183 0.000 1.045 16 T CA 1.323 63.496 62.100 0.121 0.000 1.155 16 T CB -0.637 68.309 68.868 0.129 0.000 0.863 16 T HN 0.393 nan 8.240 nan 0.000 0.420 17 W N 2.028 123.337 121.300 0.014 0.000 2.302 17 W HA -0.204 4.457 4.660 0.001 0.000 0.320 17 W C 2.175 178.659 176.519 -0.058 0.000 1.241 17 W CA 0.573 57.915 57.345 -0.006 0.000 1.264 17 W CB -1.166 28.323 29.460 0.049 0.000 1.154 17 W HN 0.042 nan 8.180 nan 0.000 0.483 18 V N 0.739 120.635 119.914 -0.030 0.000 2.407 18 V HA -0.280 3.841 4.120 0.001 0.000 0.248 18 V C 2.616 178.662 176.094 -0.080 0.000 1.055 18 V CA 2.421 64.590 62.300 -0.218 0.000 1.049 18 V CB -1.350 30.405 31.823 -0.113 0.000 0.662 18 V HN 0.157 nan 8.190 nan 0.000 0.455 19 R N -1.440 119.061 120.500 0.001 0.000 2.241 19 R HA -0.141 4.200 4.340 0.001 0.000 0.224 19 R C 2.068 178.389 176.300 0.034 0.000 1.101 19 R CA 1.535 57.650 56.100 0.024 0.000 0.995 19 R CB -1.542 28.771 30.300 0.020 0.000 0.870 19 R HN 0.792 nan 8.270 nan 0.000 0.463 20 C N -0.276 119.045 119.300 0.036 0.000 2.505 20 C HA 0.238 4.699 4.460 0.001 0.000 0.279 20 C C 2.562 177.556 174.990 0.007 0.000 1.316 20 C CA 0.775 59.825 59.018 0.054 0.000 1.720 20 C CB -0.622 27.194 27.740 0.127 0.000 2.050 20 C HN 0.684 nan 8.230 nan 0.000 0.493 21 M N -0.065 119.451 119.600 -0.140 0.000 2.419 21 M HA 0.020 4.501 4.480 0.001 0.000 0.264 21 M C 1.861 178.196 176.300 0.059 0.000 1.082 21 M CA 1.247 56.373 55.300 -0.290 0.000 1.119 21 M CB -0.392 31.550 32.600 -1.097 0.000 1.398 21 M HN 0.333 nan 8.290 nan 0.000 0.453 22 L N 0.435 121.770 121.223 0.186 0.000 2.044 22 L HA -0.055 4.286 4.340 0.001 0.000 0.205 22 L C 2.990 179.998 176.870 0.230 0.000 1.075 22 L CA 1.022 56.057 54.840 0.326 0.000 0.747 22 L CB -0.827 41.360 42.059 0.214 0.000 0.903 22 L HN 0.280 nan 8.230 nan 0.000 0.435 23 A N 0.359 123.257 122.820 0.131 0.000 1.896 23 A HA -0.346 3.975 4.320 0.001 0.000 0.220 23 A C 2.464 180.111 177.584 0.105 0.000 1.206 23 A CA 2.464 54.557 52.037 0.094 0.000 0.647 23 A CB -1.031 18.007 19.000 0.062 0.000 0.828 23 A HN 0.449 nan 8.150 nan 0.000 0.455 24 A N -2.267 120.623 122.820 0.116 0.000 1.969 24 A HA -0.036 4.285 4.320 0.001 0.000 0.218 24 A C 2.113 179.790 177.584 0.155 0.000 1.169 24 A CA 1.692 53.795 52.037 0.110 0.000 0.635 24 A CB -0.674 18.382 19.000 0.094 0.000 0.810 24 A HN 0.774 nan 8.150 nan 0.000 0.445 25 Y N 0.119 120.478 120.300 0.099 0.000 2.133 25 Y HA -0.148 4.403 4.550 0.001 0.000 0.287 25 Y C 1.924 177.854 175.900 0.050 0.000 1.134 25 Y CA 1.534 59.695 58.100 0.101 0.000 1.133 25 Y CB -0.437 38.117 38.460 0.157 0.000 0.987 25 Y HN 0.215 nan 8.280 nan 0.000 0.502 26 I N 0.473 121.072 120.570 0.049 0.000 2.068 26 I HA -0.331 3.840 4.170 0.001 0.000 0.238 26 I C 1.732 177.787 176.117 -0.104 0.000 1.046 26 I CA 1.966 63.230 61.300 -0.060 0.000 1.306 26 I CB -1.402 36.617 38.000 0.031 0.000 1.023 26 I HN 0.414 nan 8.210 nan 0.000 0.399 43 T N 4.003 118.576 114.554 0.032 0.000 2.842 43 T HA 0.449 4.800 4.350 0.001 0.000 0.308 43 T C 1.217 175.959 174.700 0.071 0.000 1.041 43 T CA 0.017 62.139 62.100 0.037 0.000 0.964 43 T CB 1.398 70.289 68.868 0.039 0.000 0.972 43 T HN 1.240 nan 8.240 nan 0.000 0.460 44 L N 3.925 125.208 121.223 0.100 0.000 2.021 44 L HA -0.126 4.215 4.340 0.001 0.000 0.215 44 L C 2.008 178.948 176.870 0.117 0.000 1.074 44 L CA 2.132 57.062 54.840 0.150 0.000 0.760 44 L CB -0.466 41.744 42.059 0.252 0.000 0.889 44 L HN 0.577 nan 8.230 nan 0.000 0.433 45 E N -0.470 119.782 120.200 0.086 0.000 2.107 45 E HA -0.042 4.309 4.350 0.001 0.000 0.191 45 E C 2.212 178.828 176.600 0.027 0.000 0.982 45 E CA 1.186 57.620 56.400 0.058 0.000 0.809 45 E CB -0.495 29.236 29.700 0.053 0.000 0.756 45 E HN 0.606 nan 8.360 nan 0.000 0.459 46 A N 0.818 123.665 122.820 0.045 0.000 1.877 46 A HA -0.207 4.114 4.320 0.001 0.000 0.216 46 A C 2.194 179.836 177.584 0.096 0.000 1.186 46 A CA 1.567 53.631 52.037 0.045 0.000 0.620 46 A CB -0.505 18.562 19.000 0.112 0.000 0.822 46 A HN 0.153 nan 8.150 nan 0.000 0.443 47 M N -0.754 118.938 119.600 0.152 0.000 2.065 47 M HA -0.144 4.337 4.480 0.001 0.000 0.259 47 M C 2.231 178.627 176.300 0.160 0.000 1.069 47 M CA 1.576 57.000 55.300 0.207 0.000 1.110 47 M CB -0.548 32.144 32.600 0.154 0.000 1.328 47 M HN 0.387 nan 8.290 nan 0.000 0.405 48 L N -0.083 121.198 121.223 0.098 0.000 2.079 48 L HA -0.276 4.065 4.340 0.001 0.000 0.210 48 L C 3.222 180.092 176.870 0.001 0.000 1.081 48 L CA 1.678 56.562 54.840 0.074 0.000 0.752 48 L CB -0.840 41.264 42.059 0.076 0.000 0.896 48 L HN 0.380 nan 8.230 nan 0.000 0.433 49 R N -0.110 120.321 120.500 -0.115 0.000 2.120 49 R HA -0.186 4.155 4.340 0.001 0.000 0.234 49 R C 1.685 177.778 176.300 -0.345 0.000 1.123 49 R CA 1.915 57.848 56.100 -0.279 0.000 0.975 49 R CB -1.717 28.317 30.300 -0.443 0.000 0.866 49 R HN 0.315 nan 8.270 nan 0.000 0.446 50 F N -0.288 119.685 119.950 0.039 0.000 2.811 50 F HA 0.366 4.894 4.527 0.001 0.000 0.301 50 F C 1.918 177.741 175.800 0.038 0.000 1.151 50 F CA 0.339 58.359 58.000 0.035 0.000 1.412 50 F CB 0.082 39.102 39.000 0.032 0.000 1.113 50 F HN 0.433 nan 8.300 nan 0.000 0.579 51 G N 0.669 109.562 108.800 0.154 0.000 2.149 51 G HA2 -0.266 3.695 3.960 0.001 0.000 0.235 51 G HA3 -0.266 3.695 3.960 0.001 0.000 0.235 51 G C -0.387 174.591 174.900 0.130 0.000 1.018 51 G CA 0.088 45.260 45.100 0.119 0.000 0.728 51 G HN 0.353 nan 8.290 nan 0.000 0.508 52 D N -0.458 120.036 120.400 0.156 0.000 2.228 52 D HA 0.778 5.419 4.640 0.001 0.000 0.247 52 D C 0.223 176.613 176.300 0.150 0.000 0.995 52 D CA -0.388 53.698 54.000 0.144 0.000 0.903 52 D CB 1.122 42.015 40.800 0.155 0.000 1.205 52 D HN 0.173 nan 8.370 nan 0.000 0.459 53 L N 2.753 124.066 121.223 0.151 0.000 2.422 53 L HA 0.496 4.837 4.340 0.001 0.000 0.264 53 L C -2.211 174.768 176.870 0.181 0.000 0.984 53 L CA -1.918 53.048 54.840 0.210 0.000 0.819 53 L CB 2.347 44.550 42.059 0.241 0.000 1.330 53 L HN 0.342 nan 8.230 nan 0.000 0.410 54 P HA 0.184 nan 4.420 nan 0.000 0.272 54 P C -2.552 174.848 177.300 0.167 0.000 1.223 54 P CA -1.084 62.052 63.100 0.060 0.000 0.784 54 P CB -0.291 31.323 31.700 -0.143 0.000 0.923 55 P HA -0.037 nan 4.420 nan 0.000 0.262 55 P C -0.052 177.394 177.300 0.243 0.000 1.182 55 P CA 0.388 63.567 63.100 0.131 0.000 0.761 55 P CB 0.390 32.123 31.700 0.054 0.000 0.795 56 A N 2.272 125.245 122.820 0.255 0.000 2.275 56 A HA 0.091 4.412 4.320 0.001 0.000 0.212 56 A C 0.582 178.245 177.584 0.133 0.000 1.201 56 A CA 0.346 52.532 52.037 0.249 0.000 0.843 56 A CB 0.091 19.136 19.000 0.075 0.000 0.873 56 A HN 0.450 nan 8.150 nan 0.000 0.492 57 E N 1.405 121.659 120.200 0.091 0.000 2.731 57 E HA 0.407 4.758 4.350 0.001 0.000 0.248 57 E C -3.074 173.548 176.600 0.038 0.000 1.084 57 E CA -1.277 55.156 56.400 0.056 0.000 0.776 57 E CB 1.774 31.498 29.700 0.040 0.000 1.404 57 E HN 0.550 nan 8.360 nan 0.000 0.395 58 P HA 0.475 nan 4.420 nan 0.000 0.305 58 P C 0.842 178.138 177.300 -0.007 0.000 1.378 58 P CA -0.517 62.585 63.100 0.003 0.000 0.926 58 P CB 1.528 33.217 31.700 -0.017 0.000 1.051 59 M N 1.711 121.305 119.600 -0.009 0.000 2.067 59 M HA -0.061 4.420 4.480 0.001 0.000 0.260 59 M C 1.033 177.319 176.300 -0.024 0.000 1.069 59 M CA 1.631 56.923 55.300 -0.013 0.000 1.117 59 M CB -1.410 31.183 32.600 -0.011 0.000 1.334 59 M HN 0.495 nan 8.290 nan 0.000 0.407 60 E N 0.595 120.777 120.200 -0.030 0.000 2.342 60 E HA 0.354 4.705 4.350 0.001 0.000 0.257 60 E C -2.437 174.129 176.600 -0.056 0.000 1.150 60 E CA -2.139 54.237 56.400 -0.039 0.000 0.926 60 E CB 0.103 29.780 29.700 -0.038 0.000 1.074 60 E HN 0.319 nan 8.360 nan 0.000 0.449 61 P HA 0.054 nan 4.420 nan 0.000 0.271 61 P C -1.085 176.151 177.300 -0.106 0.000 1.218 61 P CA -0.003 63.041 63.100 -0.092 0.000 0.780 61 P CB 0.565 32.214 31.700 -0.085 0.000 0.901 62 V N 4.039 123.860 119.914 -0.155 0.000 2.488 62 V HA 0.203 4.324 4.120 0.001 0.000 0.293 62 V C -0.278 175.664 176.094 -0.253 0.000 1.027 62 V CA -0.593 61.596 62.300 -0.184 0.000 0.862 62 V CB 1.310 33.012 31.823 -0.201 0.000 1.008 62 V HN 0.307 nan 8.190 nan 0.000 0.428 63 L N 5.841 126.952 121.223 -0.187 0.000 2.319 63 L HA 0.598 4.938 4.340 0.001 0.000 0.280 63 L C -0.129 176.619 176.870 -0.203 0.000 1.099 63 L CA 0.193 54.923 54.840 -0.183 0.000 0.828 63 L CB 1.318 43.322 42.059 -0.091 0.000 1.150 63 L HN 0.408 nan 8.230 nan 0.000 0.442 64 V N 3.141 122.899 119.914 -0.260 0.000 2.569 64 V HA 0.363 4.484 4.120 0.001 0.000 0.301 64 V C -0.117 175.962 176.094 -0.025 0.000 1.044 64 V CA -1.032 61.160 62.300 -0.180 0.000 0.874 64 V CB 1.772 33.390 31.823 -0.342 0.000 1.002 64 V HN 0.631 nan 8.190 nan 0.000 0.424 65 K N 2.300 122.695 120.400 -0.007 0.000 2.234 65 K HA 0.648 4.969 4.320 0.001 0.000 0.282 65 K C -0.448 176.142 176.600 -0.017 0.000 1.039 65 K CA 0.008 56.276 56.287 -0.031 0.000 0.928 65 K CB 1.304 33.758 32.500 -0.076 0.000 1.039 65 K HN 0.836 nan 8.250 nan 0.000 0.470 66 T N 2.085 116.600 114.554 -0.064 0.000 2.923 66 T HA 0.260 4.611 4.350 0.001 0.000 0.311 66 T C -0.050 174.535 174.700 -0.191 0.000 1.183 66 T CA -0.734 61.325 62.100 -0.069 0.000 1.020 66 T CB 0.883 69.850 68.868 0.165 0.000 1.165 66 T HN 0.696 nan 8.240 nan 0.000 0.482 67 H N 3.061 122.173 119.070 0.071 0.000 2.575 67 H HA 0.352 4.909 4.556 0.001 0.000 0.267 67 H C 0.726 176.154 175.328 0.166 0.000 0.966 67 H CA 0.047 56.134 56.048 0.065 0.000 1.165 67 H CB 0.226 29.972 29.762 -0.026 0.000 1.433 67 H HN 0.349 nan 8.280 nan 0.000 0.544 68 L N 2.408 123.808 121.223 0.295 0.000 2.452 68 L HA 0.057 4.398 4.340 0.001 0.000 0.267 68 L C 0.872 177.988 176.870 0.411 0.000 1.188 68 L CA -0.269 54.729 54.840 0.263 0.000 0.821 68 L CB 0.630 42.786 42.059 0.162 0.000 1.102 68 L HN 0.129 nan 8.230 nan 0.000 0.470 69 K N 1.427 121.960 120.400 0.223 0.000 2.350 69 K HA 0.285 4.606 4.320 0.001 0.000 0.279 69 K C 0.825 177.245 176.600 -0.301 0.000 1.027 69 K CA -0.005 56.336 56.287 0.090 0.000 0.969 69 K CB 0.956 33.458 32.500 0.002 0.000 0.954 69 K HN 0.637 nan 8.250 nan 0.000 0.474 70 A N 2.845 125.031 122.820 -1.057 0.000 2.009 70 A HA -0.246 4.075 4.320 0.001 0.000 0.222 70 A C 1.421 178.586 177.584 -0.698 0.000 1.175 70 A CA 2.114 53.310 52.037 -1.400 0.000 0.651 70 A CB -0.768 17.178 19.000 -1.756 0.000 0.815 70 A HN 1.004 nan 8.150 nan 0.000 0.459 71 D N -0.125 119.987 120.400 -0.481 0.000 2.336 71 D HA 0.132 4.773 4.640 0.001 0.000 0.228 71 D C 0.528 176.696 176.300 -0.221 0.000 1.120 71 D CA 0.304 54.099 54.000 -0.342 0.000 0.839 71 D CB -1.218 39.414 40.800 -0.279 0.000 0.932 71 D HN 0.392 nan 8.370 nan 0.000 0.509 72 V N -2.858 116.945 119.914 -0.186 0.000 2.715 72 V HA 0.194 4.315 4.120 0.001 0.000 0.299 72 V C -1.303 174.741 176.094 -0.084 0.000 1.054 72 V CA -1.229 61.011 62.300 -0.100 0.000 1.077 72 V CB 0.781 32.573 31.823 -0.053 0.000 0.972 72 V HN -0.221 nan 8.190 nan 0.000 0.484 73 P HA -0.138 nan 4.420 nan 0.000 0.216 73 P C 1.807 179.097 177.300 -0.017 0.000 1.157 73 P CA 1.430 64.503 63.100 -0.045 0.000 0.880 73 P CB -0.002 31.682 31.700 -0.028 0.000 0.791 74 V N -0.485 119.443 119.914 0.024 0.000 2.317 74 V HA -0.251 3.870 4.120 0.001 0.000 0.251 74 V C 2.371 178.575 176.094 0.184 0.000 1.065 74 V CA 1.706 64.062 62.300 0.094 0.000 1.049 74 V CB -1.220 30.682 31.823 0.131 0.000 0.651 74 V HN 0.128 nan 8.190 nan 0.000 0.450 75 L N 0.247 121.557 121.223 0.145 0.000 2.456 75 L HA -0.043 4.298 4.340 0.001 0.000 0.224 75 L C 2.431 179.397 176.870 0.160 0.000 1.148 75 L CA 1.053 56.030 54.840 0.228 0.000 0.825 75 L CB -0.924 41.111 42.059 -0.040 0.000 0.937 75 L HN 0.494 nan 8.230 nan 0.000 0.450 76 G N 0.058 108.856 108.800 -0.003 0.000 2.509 76 G HA2 -0.157 3.804 3.960 0.001 0.000 0.218 76 G HA3 -0.157 3.804 3.960 0.001 0.000 0.218 76 G C 1.461 176.325 174.900 -0.060 0.000 1.124 76 G CA 0.107 45.167 45.100 -0.067 0.000 0.776 76 G HN 0.324 nan 8.290 nan 0.000 0.547 77 L N -0.832 120.312 121.223 -0.131 0.000 2.622 77 L HA 0.139 4.480 4.340 0.001 0.000 0.233 77 L C 1.166 177.746 176.870 -0.483 0.000 1.156 77 L CA 0.338 54.949 54.840 -0.381 0.000 0.866 77 L CB -0.051 41.616 42.059 -0.654 0.000 0.980 77 L HN 0.199 nan 8.230 nan 0.000 0.448 78 Y N -1.642 118.800 120.300 0.237 0.000 2.588 78 Y HA 0.278 4.829 4.550 0.001 0.000 0.247 78 Y C 2.128 178.299 175.900 0.452 0.000 1.157 78 Y CA -0.271 58.057 58.100 0.381 0.000 1.215 78 Y CB -0.144 38.684 38.460 0.613 0.000 1.245 78 Y HN -0.014 nan 8.280 nan 0.000 0.534 79 G N 0.474 109.506 108.800 0.387 0.000 2.529 79 G HA2 -0.308 3.653 3.960 0.001 0.000 0.219 79 G HA3 -0.308 3.653 3.960 0.001 0.000 0.219 79 G C 1.582 176.665 174.900 0.305 0.000 1.177 79 G CA 1.740 47.036 45.100 0.326 0.000 0.773 79 G HN 0.341 nan 8.290 nan 0.000 0.573 80 E N 0.404 120.727 120.200 0.206 0.000 2.152 80 E HA 0.193 4.544 4.350 0.001 0.000 0.192 80 E C 2.777 179.481 176.600 0.174 0.000 0.983 80 E CA 0.818 57.311 56.400 0.155 0.000 0.818 80 E CB -0.280 29.479 29.700 0.098 0.000 0.758 80 E HN 0.610 nan 8.360 nan 0.000 0.467 81 A N 0.546 123.511 122.820 0.241 0.000 2.238 81 A HA 0.086 4.407 4.320 0.001 0.000 0.208 81 A C 1.216 178.894 177.584 0.158 0.000 1.177 81 A CA 0.402 52.566 52.037 0.211 0.000 0.804 81 A CB -0.011 19.185 19.000 0.326 0.000 0.823 81 A HN 0.309 nan 8.150 nan 0.000 0.482 82 T N 0.294 114.972 114.554 0.207 0.000 2.743 82 T HA 0.523 4.874 4.350 0.001 0.000 0.292 82 T C 1.096 175.833 174.700 0.062 0.000 0.972 82 T CA 0.142 62.315 62.100 0.121 0.000 0.967 82 T CB 1.599 70.578 68.868 0.185 0.000 0.926 82 T HN 0.293 nan 8.240 nan 0.000 0.459 83 A N 3.829 126.630 122.820 -0.031 0.000 1.901 83 A HA 0.298 4.619 4.320 0.001 0.000 0.210 83 A C 1.024 178.575 177.584 -0.055 0.000 1.208 83 A CA 0.388 52.396 52.037 -0.048 0.000 0.644 83 A CB 0.348 19.288 19.000 -0.101 0.000 0.863 83 A HN 0.528 nan 8.150 nan 0.000 0.454 84 K N -1.501 118.855 120.400 -0.072 0.000 2.508 84 K HA 0.641 4.962 4.320 0.001 0.000 0.260 84 K C -1.615 175.079 176.600 0.158 0.000 0.949 84 K CA -0.537 55.738 56.287 -0.019 0.000 0.834 84 K CB 1.821 34.138 32.500 -0.305 0.000 1.365 84 K HN 0.220 nan 8.250 nan 0.000 0.437 85 V N 1.862 121.989 119.914 0.354 0.000 2.531 85 V HA 0.519 4.640 4.120 0.001 0.000 0.301 85 V C -1.059 175.258 176.094 0.371 0.000 1.034 85 V CA -0.802 61.723 62.300 0.375 0.000 0.865 85 V CB 1.533 33.604 31.823 0.413 0.000 0.995 85 V HN 0.711 nan 8.190 nan 0.000 0.424 86 L N 5.903 127.271 121.223 0.242 0.000 2.298 86 L HA 0.600 4.941 4.340 0.001 0.000 0.284 86 L C -1.170 175.726 176.870 0.044 0.000 1.013 86 L CA -0.158 54.737 54.840 0.092 0.000 0.824 86 L CB 0.995 43.100 42.059 0.078 0.000 1.221 86 L HN 0.632 nan 8.230 nan 0.000 0.418 87 Y N 5.317 125.562 120.300 -0.092 0.000 2.323 87 Y HA 0.658 5.209 4.550 0.001 0.000 0.331 87 Y C -1.074 174.773 175.900 -0.088 0.000 1.092 87 Y CA -0.744 57.276 58.100 -0.133 0.000 1.150 87 Y CB 1.214 39.644 38.460 -0.050 0.000 1.200 87 Y HN 0.556 nan 8.280 nan 0.000 0.472 88 L N 6.486 127.339 121.223 -0.617 0.000 2.365 88 L HA 0.734 5.075 4.340 0.001 0.000 0.273 88 L C -1.087 175.452 176.870 -0.551 0.000 1.000 88 L CA -1.114 53.492 54.840 -0.390 0.000 0.819 88 L CB 1.975 43.924 42.059 -0.183 0.000 1.284 88 L HN 0.446 nan 8.230 nan 0.000 0.418 89 V N 4.002 123.772 119.914 -0.240 0.000 2.925 89 V HA 0.694 4.815 4.120 0.001 0.000 0.311 89 V C -1.206 174.951 176.094 0.105 0.000 1.104 89 V CA -0.425 61.810 62.300 -0.108 0.000 0.954 89 V CB 2.631 34.332 31.823 -0.204 0.000 1.022 89 V HN 0.843 nan 8.190 nan 0.000 0.427 90 R N 3.807 124.354 120.500 0.078 0.000 2.566 90 R HA 0.324 4.665 4.340 0.001 0.000 0.271 90 R C -0.972 174.879 176.300 -0.748 0.000 1.071 90 R CA -0.745 55.277 56.100 -0.130 0.000 0.915 90 R CB 1.568 31.746 30.300 -0.202 0.000 1.228 90 R HN 0.871 nan 8.270 nan 0.000 0.449 91 N N 4.439 122.374 118.700 -1.275 0.000 2.223 91 N HA -0.065 4.676 4.740 0.001 0.000 0.271 91 N C -1.798 173.272 175.510 -0.734 0.000 1.315 91 N CA -0.702 51.478 53.050 -1.449 0.000 0.835 91 N CB 1.018 39.156 38.487 -0.581 0.000 1.066 91 N HN 0.346 nan 8.380 nan 0.000 0.486 92 P HA -0.153 nan 4.420 nan 0.000 0.216 92 P C 1.182 178.325 177.300 -0.262 0.000 1.153 92 P CA 1.472 64.314 63.100 -0.430 0.000 0.858 92 P CB 0.178 31.766 31.700 -0.188 0.000 0.789 93 R N -0.280 120.089 120.500 -0.219 0.000 2.133 93 R HA -0.198 4.143 4.340 0.001 0.000 0.245 93 R C 1.978 178.112 176.300 -0.277 0.000 1.137 93 R CA 2.108 58.005 56.100 -0.339 0.000 0.947 93 R CB -0.916 29.225 30.300 -0.265 0.000 0.865 93 R HN 0.286 nan 8.270 nan 0.000 0.437 94 D N -0.220 120.041 120.400 -0.233 0.000 2.144 94 D HA -0.137 4.504 4.640 0.001 0.000 0.200 94 D C 1.926 178.102 176.300 -0.207 0.000 0.978 94 D CA 1.140 55.025 54.000 -0.192 0.000 0.833 94 D CB -0.073 40.632 40.800 -0.157 0.000 0.961 94 D HN 0.289 nan 8.370 nan 0.000 0.470 95 M N 0.217 119.677 119.600 -0.233 0.000 2.099 95 M HA -0.143 4.338 4.480 0.001 0.000 0.262 95 M C 2.165 178.382 176.300 -0.139 0.000 1.067 95 M CA 0.772 55.971 55.300 -0.168 0.000 1.124 95 M CB -0.136 32.395 32.600 -0.116 0.000 1.353 95 M HN 0.019 nan 8.290 nan 0.000 0.410 96 L N 0.802 121.859 121.223 -0.277 0.000 2.081 96 L HA -0.203 4.138 4.340 0.001 0.000 0.212 96 L C 1.892 178.667 176.870 -0.158 0.000 1.080 96 L CA 1.962 56.574 54.840 -0.379 0.000 0.754 96 L CB -0.720 40.892 42.059 -0.744 0.000 0.893 96 L HN 0.300 nan 8.230 nan 0.000 0.433 97 L N -1.576 119.545 121.223 -0.169 0.000 2.179 97 L HA -0.056 4.285 4.340 0.001 0.000 0.208 97 L C 2.337 179.125 176.870 -0.136 0.000 1.096 97 L CA 0.934 55.697 54.840 -0.129 0.000 0.779 97 L CB -0.585 41.410 42.059 -0.107 0.000 0.922 97 L HN 0.192 nan 8.230 nan 0.000 0.443 98 S N -0.372 115.249 115.700 -0.133 0.000 2.406 98 S HA -0.113 4.358 4.470 0.001 0.000 0.228 98 S C 2.202 176.731 174.600 -0.117 0.000 1.020 98 S CA 1.227 59.352 58.200 -0.126 0.000 0.965 98 S CB -0.023 63.096 63.200 -0.136 0.000 0.798 98 S HN 0.354 nan 8.310 nan 0.000 0.488 99 S N 2.405 118.055 115.700 -0.082 0.000 2.356 99 S HA -0.064 4.407 4.470 0.001 0.000 0.223 99 S C 1.964 176.424 174.600 -0.235 0.000 1.032 99 S CA 1.182 59.366 58.200 -0.028 0.000 1.005 99 S CB -0.446 62.889 63.200 0.226 0.000 0.867 99 S HN 0.429 nan 8.310 nan 0.000 0.449 100 M N 1.362 120.690 119.600 -0.453 0.000 2.113 100 M HA -0.221 4.259 4.480 0.001 0.000 0.255 100 M C 2.507 178.583 176.300 -0.373 0.000 1.073 100 M CA 1.663 56.542 55.300 -0.700 0.000 1.091 100 M CB -0.839 31.486 32.600 -0.458 0.000 1.309 100 M HN 0.227 nan 8.290 nan 0.000 0.407 101 R N -0.577 119.789 120.500 -0.223 0.000 2.115 101 R HA -0.026 4.315 4.340 0.001 0.000 0.230 101 R C 2.515 178.745 176.300 -0.116 0.000 1.111 101 R CA 1.622 57.635 56.100 -0.145 0.000 0.976 101 R CB -1.985 28.248 30.300 -0.112 0.000 0.870 101 R HN 0.735 nan 8.270 nan 0.000 0.445 102 M N 0.546 120.078 119.600 -0.113 0.000 2.117 102 M HA 0.259 4.740 4.480 0.001 0.000 0.262 102 M C 2.561 178.829 176.300 -0.054 0.000 1.065 102 M CA 2.326 57.584 55.300 -0.071 0.000 1.114 102 M CB -1.683 30.882 32.600 -0.057 0.000 1.361 102 M HN 0.477 nan 8.290 nan 0.000 0.408 103 A N -0.454 122.319 122.820 -0.078 0.000 2.264 103 A HA 0.320 4.641 4.320 0.001 0.000 0.207 103 A C 1.559 179.116 177.584 -0.044 0.000 1.196 103 A CA 1.264 53.285 52.037 -0.027 0.000 0.778 103 A CB -1.008 17.993 19.000 0.001 0.000 0.779 103 A HN 1.995 nan 8.150 nan 0.000 0.483 104 S N -1.659 114.002 115.700 -0.065 0.000 3.748 104 S HA -0.175 4.295 4.470 0.001 0.000 0.329 104 S C 0.046 174.616 174.600 -0.051 0.000 1.104 104 S CA 0.902 59.074 58.200 -0.047 0.000 0.954 104 S CB -2.418 60.771 63.200 -0.020 0.000 0.910 104 S HN 1.388 nan 8.310 nan 0.000 0.494 105 I N 0.471 120.989 120.570 -0.086 0.000 2.378 105 I HA 0.764 4.935 4.170 0.001 0.000 0.291 105 I C 0.237 176.307 176.117 -0.078 0.000 0.992 105 I CA -0.408 60.845 61.300 -0.078 0.000 1.154 105 I CB 2.000 39.941 38.000 -0.099 0.000 1.315 105 I HN 0.317 nan 8.210 nan 0.000 0.448 106 S N 5.666 121.337 115.700 -0.048 0.000 2.564 106 S HA 0.318 4.789 4.470 0.001 0.000 0.278 106 S C 0.601 175.184 174.600 -0.027 0.000 1.333 106 S CA -0.553 57.624 58.200 -0.038 0.000 1.048 106 S CB 0.953 64.139 63.200 -0.024 0.000 0.900 106 S HN 0.837 nan 8.310 nan 0.000 0.505 107 R N 1.407 121.898 120.500 -0.014 0.000 2.449 107 R HA 0.154 4.495 4.340 0.001 0.000 0.262 107 R C 1.468 177.807 176.300 0.066 0.000 1.006 107 R CA 0.675 56.799 56.100 0.039 0.000 1.104 107 R CB -0.886 29.452 30.300 0.063 0.000 1.206 107 R HN 0.922 nan 8.270 nan 0.000 0.538 108 D N 0.967 121.382 120.400 0.026 0.000 2.289 108 D HA -0.112 4.529 4.640 0.001 0.000 0.207 108 D C 0.493 176.806 176.300 0.022 0.000 0.966 108 D CA 0.314 54.330 54.000 0.027 0.000 0.868 108 D CB 0.102 40.907 40.800 0.007 0.000 0.943 108 D HN 0.111 nan 8.370 nan 0.000 0.514 109 D N 0.177 120.583 120.400 0.009 0.000 2.479 109 D HA 0.218 4.859 4.640 0.001 0.000 0.218 109 D C 1.234 177.528 176.300 -0.010 0.000 1.131 109 D CA -0.422 53.577 54.000 -0.002 0.000 0.916 109 D CB 1.118 41.913 40.800 -0.008 0.000 1.022 109 D HN 0.079 nan 8.370 nan 0.000 0.515 110 V N 3.516 123.420 119.914 -0.017 0.000 2.453 110 V HA -0.125 3.996 4.120 0.001 0.000 0.247 110 V C 2.666 178.728 176.094 -0.053 0.000 1.048 110 V CA 2.211 64.478 62.300 -0.055 0.000 1.049 110 V CB -1.162 30.620 31.823 -0.068 0.000 0.672 110 V HN 0.693 nan 8.190 nan 0.000 0.457 111 E N 1.176 121.358 120.200 -0.031 0.000 2.037 111 E HA -0.430 3.921 4.350 0.001 0.000 0.214 111 E C 2.380 178.974 176.600 -0.010 0.000 1.041 111 E CA 3.329 59.716 56.400 -0.022 0.000 0.872 111 E CB -1.315 28.378 29.700 -0.012 0.000 0.785 111 E HN 0.650 nan 8.360 nan 0.000 0.476 112 K N 0.307 120.709 120.400 0.003 0.000 2.032 112 K HA -0.122 4.199 4.320 0.001 0.000 0.209 112 K C 2.703 179.335 176.600 0.054 0.000 1.048 112 K CA 1.997 58.303 56.287 0.031 0.000 0.927 112 K CB -1.258 31.260 32.500 0.029 0.000 0.712 112 K HN 0.432 nan 8.250 nan 0.000 0.441 113 S N 0.306 116.010 115.700 0.006 0.000 2.381 113 S HA -0.262 4.209 4.470 0.001 0.000 0.230 113 S C 2.231 176.843 174.600 0.020 0.000 1.052 113 S CA 1.762 59.958 58.200 -0.006 0.000 1.068 113 S CB -0.305 62.858 63.200 -0.062 0.000 0.918 113 S HN 0.640 nan 8.310 nan 0.000 0.448 114 R N 0.740 121.222 120.500 -0.031 0.000 2.070 114 R HA -0.104 4.237 4.340 0.001 0.000 0.233 114 R C 2.599 178.898 176.300 -0.001 0.000 1.137 114 R CA 1.742 57.816 56.100 -0.043 0.000 0.945 114 R CB -1.292 28.970 30.300 -0.063 0.000 0.845 114 R HN 0.674 nan 8.270 nan 0.000 0.430 115 D N 0.586 120.993 120.400 0.012 0.000 2.133 115 D HA -0.243 4.398 4.640 0.001 0.000 0.192 115 D C 1.657 177.947 176.300 -0.016 0.000 1.001 115 D CA 1.650 55.644 54.000 -0.011 0.000 0.844 115 D CB -0.616 40.190 40.800 0.010 0.000 0.944 115 D HN 0.231 nan 8.370 nan 0.000 0.447 116 F N 1.091 121.006 119.950 -0.059 0.000 2.075 116 F HA 0.144 4.672 4.527 0.001 0.000 0.297 116 F C 2.927 178.737 175.800 0.017 0.000 1.113 116 F CA 1.954 59.951 58.000 -0.006 0.000 1.218 116 F CB -0.359 38.688 39.000 0.080 0.000 0.984 116 F HN 0.247 nan 8.300 nan 0.000 0.472 117 A N 0.353 123.322 122.820 0.247 0.000 1.908 117 A HA -0.262 4.059 4.320 0.001 0.000 0.218 117 A C 2.336 179.963 177.584 0.071 0.000 1.181 117 A CA 1.929 54.053 52.037 0.146 0.000 0.627 117 A CB -0.945 18.082 19.000 0.045 0.000 0.818 117 A HN 0.473 nan 8.150 nan 0.000 0.445 118 R N -0.559 119.929 120.500 -0.020 0.000 2.120 118 R HA -0.130 4.211 4.340 0.001 0.000 0.234 118 R C 2.219 178.421 176.300 -0.162 0.000 1.123 118 R CA 1.718 57.778 56.100 -0.067 0.000 0.975 118 R CB -0.084 30.164 30.300 -0.087 0.000 0.866 118 R HN 0.417 nan 8.270 nan 0.000 0.446 119 K N -0.622 119.566 120.400 -0.353 0.000 2.186 119 K HA -0.040 4.281 4.320 0.001 0.000 0.202 119 K C 1.536 177.792 176.600 -0.572 0.000 1.052 119 K CA 1.019 56.882 56.287 -0.708 0.000 0.965 119 K CB -0.573 31.130 32.500 -1.329 0.000 0.746 119 K HN 0.324 nan 8.250 nan 0.000 0.457 120 F N 1.340 121.096 119.950 -0.323 0.000 2.069 120 F HA -0.110 4.418 4.527 0.001 0.000 0.298 120 F C 1.899 177.772 175.800 0.122 0.000 1.113 120 F CA 1.653 59.739 58.000 0.143 0.000 1.214 120 F CB -0.178 38.934 39.000 0.186 0.000 0.978 120 F HN -0.042 nan 8.300 nan 0.000 0.474 121 I N 0.209 120.950 120.570 0.285 0.000 2.252 121 I HA -0.273 3.898 4.170 0.001 0.000 0.245 121 I C 2.688 178.787 176.117 -0.030 0.000 1.102 121 I CA 1.075 62.453 61.300 0.129 0.000 1.385 121 I CB -0.890 37.192 38.000 0.136 0.000 1.064 121 I HN 0.254 nan 8.210 nan 0.000 0.414 122 A N 0.824 123.609 122.820 -0.058 0.000 1.948 122 A HA -0.241 4.079 4.320 0.001 0.000 0.220 122 A C 1.806 179.360 177.584 -0.050 0.000 1.177 122 A CA 2.342 54.331 52.037 -0.079 0.000 0.636 122 A CB -0.767 18.154 19.000 -0.132 0.000 0.815 122 A HN 0.496 nan 8.150 nan 0.000 0.449 123 N N -0.618 118.060 118.700 -0.035 0.000 2.230 123 N HA 0.192 4.932 4.740 0.001 0.000 0.202 123 N C -0.513 175.028 175.510 0.052 0.000 1.119 123 N CA 0.239 53.329 53.050 0.066 0.000 0.851 123 N CB 0.219 38.869 38.487 0.271 0.000 0.990 123 N HN 0.461 nan 8.380 nan 0.000 0.497 124 E N -0.809 119.370 120.200 -0.036 0.000 2.539 124 E HA -0.224 4.127 4.350 0.001 0.000 0.253 124 E C 0.398 177.043 176.600 0.075 0.000 1.145 124 E CA 0.486 56.937 56.400 0.085 0.000 0.738 124 E CB -1.490 28.376 29.700 0.277 0.000 1.308 124 E HN 0.559 nan 8.360 nan 0.000 0.409 125 G N -0.950 107.572 108.800 -0.463 0.000 2.350 125 G HA2 0.165 4.126 3.960 0.001 0.000 0.282 125 G HA3 0.165 4.126 3.960 0.001 0.000 0.282 125 G C -0.389 174.468 174.900 -0.071 0.000 1.314 125 G CA -0.534 44.352 45.100 -0.357 0.000 0.915 125 G HN 0.037 nan 8.290 nan 0.000 0.499 126 L N 1.178 122.486 121.223 0.142 0.000 2.741 126 L HA 0.416 4.757 4.340 0.001 0.000 0.237 126 L C 1.443 177.851 176.870 -0.771 0.000 1.178 126 L CA 0.683 55.351 54.840 -0.286 0.000 0.973 126 L CB 0.599 42.572 42.059 -0.143 0.000 1.255 126 L HN 0.661 nan 8.230 nan 0.000 0.498 127 G N -0.271 108.269 108.800 -0.433 0.000 3.818 127 G HA2 0.292 4.253 3.960 0.001 0.000 0.338 127 G HA3 0.292 4.253 3.960 0.001 0.000 0.338 127 G C -0.601 174.217 174.900 -0.136 0.000 1.318 127 G CA -0.392 44.520 45.100 -0.315 0.000 1.242 127 G HN 0.025 nan 8.290 nan 0.000 0.493 138 G N 2.048 110.853 108.800 0.008 0.000 2.484 138 G HA2 -0.013 3.948 3.960 0.001 0.000 0.225 138 G HA3 -0.013 3.948 3.960 0.001 0.000 0.225 138 G C 0.064 174.982 174.900 0.029 0.000 1.250 138 G CA 0.153 45.259 45.100 0.010 0.000 0.926 138 G HN 1.046 nan 8.290 nan 0.000 0.581 139 L N 2.331 123.554 121.223 0.001 0.000 2.017 139 L HA 0.402 4.743 4.340 0.001 0.000 0.208 139 L C 2.304 179.253 176.870 0.132 0.000 1.073 139 L CA 3.442 58.291 54.840 0.015 0.000 0.745 139 L CB -1.308 40.640 42.059 -0.184 0.000 0.894 139 L HN 2.572 nan 8.230 nan 0.000 0.432 140 G N -1.594 107.265 108.800 0.100 0.000 2.757 140 G HA2 -0.177 3.784 3.960 0.001 0.000 0.638 140 G HA3 -0.177 3.784 3.960 0.001 0.000 0.638 140 G C 0.027 175.062 174.900 0.225 0.000 1.344 140 G CA -0.259 44.920 45.100 0.132 0.000 0.855 140 G HN 0.612 nan 8.290 nan 0.000 0.537 141 S N -1.117 114.693 115.700 0.182 0.000 2.606 141 S HA 0.304 4.775 4.470 0.001 0.000 0.257 141 S C 1.094 175.826 174.600 0.220 0.000 1.327 141 S CA 0.974 59.305 58.200 0.217 0.000 0.984 141 S CB 0.923 64.219 63.200 0.160 0.000 0.941 141 S HN 1.707 nan 8.310 nan 0.000 0.576 142 W N 2.087 123.321 121.300 -0.110 0.000 2.379 142 W HA 0.084 4.745 4.660 0.001 0.000 0.307 142 W C -1.180 175.142 176.519 -0.328 0.000 1.200 142 W CA 1.565 58.577 57.345 -0.555 0.000 1.297 142 W CB -1.447 27.644 29.460 -0.615 0.000 1.140 142 W HN 0.624 nan 8.180 nan 0.000 0.507 143 P HA -0.204 nan 4.420 nan 0.000 0.217 143 P C 0.997 178.061 177.300 -0.393 0.000 1.150 143 P CA 2.183 64.979 63.100 -0.507 0.000 0.832 143 P CB -0.196 31.504 31.700 -0.000 0.000 0.787 144 E N -0.457 119.650 120.200 -0.154 0.000 2.118 144 E HA -0.192 4.159 4.350 0.001 0.000 0.195 144 E C 2.239 178.753 176.600 -0.144 0.000 0.992 144 E CA 0.866 57.205 56.400 -0.102 0.000 0.804 144 E CB -0.420 29.274 29.700 -0.009 0.000 0.741 144 E HN 0.229 nan 8.360 nan 0.000 0.458 145 N N 0.547 119.186 118.700 -0.102 0.000 2.106 145 N HA -0.130 4.610 4.740 0.001 0.000 0.188 145 N C 1.894 177.328 175.510 -0.127 0.000 1.029 145 N CA 1.073 54.151 53.050 0.046 0.000 0.848 145 N CB 0.051 38.758 38.487 0.366 0.000 1.007 145 N HN 0.001 nan 8.380 nan 0.000 0.423 146 V N 2.027 121.663 119.914 -0.463 0.000 2.233 146 V HA -0.206 3.914 4.120 0.001 0.000 0.247 146 V C 2.772 178.494 176.094 -0.621 0.000 1.050 146 V CA 1.830 63.764 62.300 -0.610 0.000 1.010 146 V CB -0.685 30.541 31.823 -0.995 0.000 0.637 146 V HN 0.372 nan 8.190 nan 0.000 0.444 147 R N 0.619 120.712 120.500 -0.679 0.000 2.112 147 R HA -0.258 4.083 4.340 0.001 0.000 0.242 147 R C 2.677 178.816 176.300 -0.269 0.000 1.137 147 R CA 2.399 58.289 56.100 -0.349 0.000 0.944 147 R CB -0.585 29.614 30.300 -0.169 0.000 0.857 147 R HN 0.684 nan 8.270 nan 0.000 0.435 148 S N -0.567 114.958 115.700 -0.290 0.000 2.372 148 S HA -0.208 4.263 4.470 0.001 0.000 0.227 148 S C 1.699 176.027 174.600 -0.454 0.000 1.044 148 S CA 1.576 59.557 58.200 -0.364 0.000 1.050 148 S CB -0.734 62.222 63.200 -0.406 0.000 0.901 148 S HN 0.637 nan 8.310 nan 0.000 0.447 149 W N 1.801 122.856 121.300 -0.408 0.000 2.942 149 W HA 0.231 4.892 4.660 0.001 0.000 0.263 149 W C 2.780 179.105 176.519 -0.323 0.000 1.296 149 W CA 0.599 57.703 57.345 -0.401 0.000 1.504 149 W CB -0.259 28.751 29.460 -0.750 0.000 1.096 149 W HN 0.588 nan 8.180 nan 0.000 0.639 150 T N -2.947 111.518 114.554 -0.148 0.000 3.057 150 T HA 0.088 4.439 4.350 0.001 0.000 0.254 150 T C 0.633 175.340 174.700 0.010 0.000 1.094 150 T CA 0.386 62.472 62.100 -0.024 0.000 1.088 150 T CB -0.066 68.810 68.868 0.014 0.000 0.934 150 T HN 0.021 nan 8.240 nan 0.000 0.497 151 E N 1.329 121.504 120.200 -0.040 0.000 3.167 151 E HA 0.381 4.732 4.350 0.001 0.000 0.212 151 E C 0.203 176.760 176.600 -0.072 0.000 1.143 151 E CA -0.249 56.134 56.400 -0.028 0.000 1.002 151 E CB 1.077 30.764 29.700 -0.023 0.000 1.315 151 E HN 0.486 nan 8.360 nan 0.000 0.422 152 S N -0.737 114.940 115.700 -0.039 0.000 2.761 152 S HA -0.012 4.459 4.470 0.001 0.000 0.273 152 S C 1.734 176.336 174.600 0.002 0.000 1.073 152 S CA 0.146 58.293 58.200 -0.088 0.000 1.048 152 S CB 0.266 63.402 63.200 -0.107 0.000 0.955 152 S HN 0.140 nan 8.310 nan 0.000 0.500 153 S N 1.939 117.706 115.700 0.111 0.000 2.400 153 S HA -0.113 4.358 4.470 0.001 0.000 0.232 153 S C 2.022 176.655 174.600 0.056 0.000 1.025 153 S CA 1.799 60.083 58.200 0.140 0.000 0.993 153 S CB -0.830 62.459 63.200 0.148 0.000 0.808 153 S HN 0.746 nan 8.310 nan 0.000 0.478 154 S N 0.356 116.066 115.700 0.016 0.000 2.387 154 S HA -0.155 4.315 4.470 0.001 0.000 0.230 154 S C 1.371 175.950 174.600 -0.036 0.000 1.035 154 S CA 2.512 60.706 58.200 -0.008 0.000 1.014 154 S CB -0.633 62.555 63.200 -0.020 0.000 0.836 154 S HN 0.816 nan 8.310 nan 0.000 0.466 155 D N -1.060 119.292 120.400 -0.081 0.000 2.412 155 D HA 0.342 4.983 4.640 0.001 0.000 0.298 155 D C 2.010 178.204 176.300 -0.177 0.000 1.136 155 D CA 0.805 54.739 54.000 -0.110 0.000 0.988 155 D CB -1.023 39.704 40.800 -0.122 0.000 1.712 155 D HN 0.506 nan 8.370 nan 0.000 0.503 156 R N 0.016 120.323 120.500 -0.322 0.000 2.075 156 R HA 0.322 4.663 4.340 0.001 0.000 0.232 156 R C 0.796 176.722 176.300 -0.622 0.000 1.126 156 R CA 1.657 57.370 56.100 -0.645 0.000 0.963 156 R CB -0.997 28.630 30.300 -1.123 0.000 0.858 156 R HN 0.578 nan 8.270 nan 0.000 0.435 157 F N -0.680 119.274 119.950 0.005 0.000 2.577 157 F HA 0.371 4.898 4.527 0.001 0.000 0.342 157 F C -2.022 173.824 175.800 0.076 0.000 1.479 157 F CA -2.863 55.181 58.000 0.074 0.000 1.110 157 F CB 1.908 40.983 39.000 0.125 0.000 1.306 157 F HN 0.041 nan 8.300 nan 0.000 0.554 158 P HA -0.069 nan 4.420 nan 0.000 0.231 158 P C 0.972 178.344 177.300 0.120 0.000 1.158 158 P CA 1.124 64.296 63.100 0.120 0.000 0.763 158 P CB 0.221 31.961 31.700 0.067 0.000 0.805 159 N N -0.826 117.963 118.700 0.147 0.000 2.424 159 N HA 0.061 4.802 4.740 0.001 0.000 0.178 159 N C 0.785 176.362 175.510 0.113 0.000 1.060 159 N CA 0.199 53.316 53.050 0.112 0.000 0.901 159 N CB -0.180 38.368 38.487 0.103 0.000 0.979 159 N HN 0.071 nan 8.380 nan 0.000 0.451 160 A N 0.630 123.547 122.820 0.162 0.000 2.302 160 A HA 0.522 4.842 4.320 0.001 0.000 0.285 160 A C 0.036 177.712 177.584 0.153 0.000 1.105 160 A CA -0.102 52.026 52.037 0.151 0.000 0.816 160 A CB -0.038 19.082 19.000 0.199 0.000 1.067 160 A HN 0.299 nan 8.150 nan 0.000 0.489 161 D N 0.029 120.514 120.400 0.143 0.000 2.168 161 D HA 0.535 5.176 4.640 0.001 0.000 0.246 161 D C -0.904 175.616 176.300 0.368 0.000 1.050 161 D CA -0.417 53.710 54.000 0.212 0.000 0.857 161 D CB 1.520 42.423 40.800 0.172 0.000 1.169 161 D HN 0.539 nan 8.370 nan 0.000 0.453 162 V N 1.960 122.074 119.914 0.334 0.000 2.378 162 V HA 0.525 4.646 4.120 0.001 0.000 0.288 162 V C -0.694 175.481 176.094 0.135 0.000 1.016 162 V CA -0.661 61.817 62.300 0.296 0.000 0.840 162 V CB 1.312 33.272 31.823 0.228 0.000 0.994 162 V HN 0.691 nan 8.190 nan 0.000 0.431 163 L N 5.759 126.918 121.223 -0.107 0.000 2.298 163 L HA 0.680 5.021 4.340 0.001 0.000 0.284 163 L C 0.313 177.098 176.870 -0.142 0.000 1.013 163 L CA 0.486 55.116 54.840 -0.350 0.000 0.824 163 L CB 1.798 43.209 42.059 -1.079 0.000 1.221 163 L HN 0.696 nan 8.230 nan 0.000 0.418 164 T N 5.868 120.420 114.554 -0.003 0.000 2.909 164 T HA 0.622 4.973 4.350 0.001 0.000 0.289 164 T C -0.279 174.431 174.700 0.017 0.000 1.005 164 T CA -0.343 61.809 62.100 0.086 0.000 1.084 164 T CB 1.000 69.993 68.868 0.208 0.000 0.975 164 T HN 0.701 nan 8.240 nan 0.000 0.509 165 M N 1.743 121.342 119.600 -0.002 0.000 2.325 165 M HA 0.366 4.847 4.480 0.001 0.000 0.285 165 M C -1.462 174.842 176.300 0.007 0.000 1.119 165 M CA -0.626 54.671 55.300 -0.005 0.000 0.959 165 M CB 1.924 34.498 32.600 -0.042 0.000 1.737 165 M HN 0.495 nan 8.290 nan 0.000 0.486 166 R N 2.660 123.196 120.500 0.061 0.000 2.389 166 R HA 0.116 4.457 4.340 0.001 0.000 0.295 166 R C 0.336 176.737 176.300 0.168 0.000 1.075 166 R CA -0.137 56.044 56.100 0.135 0.000 1.005 166 R CB 0.543 30.951 30.300 0.181 0.000 0.987 166 R HN 0.722 nan 8.270 nan 0.000 0.452 167 Y N 3.271 123.620 120.300 0.081 0.000 2.193 167 Y HA -0.327 4.224 4.550 0.001 0.000 0.285 167 Y C 1.286 177.281 175.900 0.159 0.000 1.166 167 Y CA 2.024 60.197 58.100 0.122 0.000 1.181 167 Y CB 0.158 38.683 38.460 0.109 0.000 0.976 167 Y HN 0.625 nan 8.280 nan 0.000 0.520 168 E N 0.665 120.979 120.200 0.189 0.000 2.021 168 E HA -0.234 4.117 4.350 0.001 0.000 0.200 168 E C 1.814 178.421 176.600 0.012 0.000 1.015 168 E CA 1.924 58.377 56.400 0.088 0.000 0.824 168 E CB -0.549 29.275 29.700 0.206 0.000 0.762 168 E HN 0.558 nan 8.360 nan 0.000 0.454 169 D N -0.162 120.269 120.400 0.052 0.000 2.221 169 D HA -0.139 4.502 4.640 0.001 0.000 0.204 169 D C 1.865 178.163 176.300 -0.003 0.000 0.982 169 D CA 0.477 54.494 54.000 0.028 0.000 0.857 169 D CB -0.234 40.590 40.800 0.039 0.000 0.934 169 D HN 0.061 nan 8.370 nan 0.000 0.475 170 L N 1.230 122.436 121.223 -0.028 0.000 2.005 170 L HA -0.108 4.233 4.340 0.001 0.000 0.207 170 L C 1.957 178.829 176.870 0.003 0.000 1.072 170 L CA 1.773 56.568 54.840 -0.076 0.000 0.744 170 L CB -0.493 41.475 42.059 -0.151 0.000 0.895 170 L HN -0.176 nan 8.230 nan 0.000 0.433 171 K N -0.754 119.670 120.400 0.040 0.000 2.113 171 K HA -0.178 4.143 4.320 0.001 0.000 0.208 171 K C 1.926 178.542 176.600 0.026 0.000 1.047 171 K CA 1.294 57.614 56.287 0.055 0.000 0.928 171 K CB -0.664 31.717 32.500 -0.199 0.000 0.716 171 K HN 0.597 nan 8.250 nan 0.000 0.446 172 G N 0.612 109.414 108.800 0.003 0.000 2.421 172 G HA2 -0.215 3.746 3.960 0.001 0.000 0.216 172 G HA3 -0.215 3.746 3.960 0.001 0.000 0.216 172 G C 0.535 175.447 174.900 0.020 0.000 1.171 172 G CA 0.858 45.966 45.100 0.013 0.000 0.775 172 G HN 0.244 nan 8.290 nan 0.000 0.543 173 D N -0.969 119.442 120.400 0.018 0.000 2.621 173 D HA 0.299 4.940 4.640 0.001 0.000 0.274 173 D C -1.780 174.528 176.300 0.014 0.000 1.215 173 D CA -1.711 52.301 54.000 0.019 0.000 0.810 173 D CB 1.290 42.098 40.800 0.014 0.000 1.248 173 D HN -0.029 nan 8.370 nan 0.000 0.517 174 P HA -0.197 nan 4.420 nan 0.000 0.215 174 P C 1.785 179.101 177.300 0.027 0.000 1.157 174 P CA 1.385 64.479 63.100 -0.009 0.000 0.874 174 P CB 0.066 31.797 31.700 0.052 0.000 0.790 175 V N -1.337 118.604 119.914 0.044 0.000 2.220 175 V HA -0.257 3.864 4.120 0.001 0.000 0.246 175 V C 2.331 178.447 176.094 0.036 0.000 1.049 175 V CA 2.574 64.906 62.300 0.055 0.000 1.003 175 V CB -2.249 29.599 31.823 0.042 0.000 0.634 175 V HN 0.108 nan 8.190 nan 0.000 0.444 176 A N -0.494 122.338 122.820 0.019 0.000 2.066 176 A HA -0.001 4.320 4.320 0.001 0.000 0.218 176 A C 2.339 179.919 177.584 -0.006 0.000 1.157 176 A CA 1.202 53.241 52.037 0.004 0.000 0.670 176 A CB -0.406 18.597 19.000 0.004 0.000 0.804 176 A HN 0.532 nan 8.150 nan 0.000 0.453 177 R N -1.949 118.552 120.500 0.001 0.000 2.087 177 R HA 0.104 4.445 4.340 0.001 0.000 0.216 177 R C 1.847 178.153 176.300 0.009 0.000 1.114 177 R CA 0.847 56.941 56.100 -0.011 0.000 1.002 177 R CB -1.039 29.244 30.300 -0.027 0.000 0.903 177 R HN 0.538 nan 8.270 nan 0.000 0.445 178 F N 2.629 122.477 119.950 -0.171 0.000 2.134 178 F HA -0.180 4.348 4.527 0.002 0.000 0.299 178 F C 2.587 178.288 175.800 -0.165 0.000 1.097 178 F CA 1.300 59.178 58.000 -0.203 0.000 1.264 178 F CB -0.825 38.031 39.000 -0.239 0.000 1.001 178 F HN 0.147 nan 8.300 nan 0.000 0.479 179 S N 0.401 116.013 115.700 -0.147 0.000 2.389 179 S HA -0.333 4.138 4.470 0.001 0.000 0.229 179 S C 1.982 176.461 174.600 -0.202 0.000 1.048 179 S CA 2.649 60.724 58.200 -0.210 0.000 1.117 179 S CB -1.269 61.875 63.200 -0.093 0.000 1.020 179 S HN 0.394 nan 8.310 nan 0.000 0.430 180 E N 0.731 120.863 120.200 -0.113 0.000 2.114 180 E HA -0.173 4.177 4.350 0.001 0.000 0.199 180 E C 1.956 178.511 176.600 -0.074 0.000 1.008 180 E CA 1.301 57.656 56.400 -0.075 0.000 0.810 180 E CB -0.790 28.875 29.700 -0.060 0.000 0.739 180 E HN 0.775 nan 8.360 nan 0.000 0.456 181 I N 0.082 120.569 120.570 -0.139 0.000 2.090 181 I HA -0.233 3.938 4.170 0.001 0.000 0.236 181 I C 2.530 178.552 176.117 -0.157 0.000 1.064 181 I CA 1.352 62.585 61.300 -0.112 0.000 1.324 181 I CB -0.666 37.261 38.000 -0.122 0.000 1.044 181 I HN 0.149 nan 8.210 nan 0.000 0.399 182 V N 0.766 120.384 119.914 -0.493 0.000 2.332 182 V HA -0.323 3.798 4.120 0.001 0.000 0.248 182 V C 2.470 178.407 176.094 -0.262 0.000 1.055 182 V CA 2.157 64.151 62.300 -0.510 0.000 1.038 182 V CB -0.750 30.534 31.823 -0.898 0.000 0.651 182 V HN 0.454 nan 8.190 nan 0.000 0.450 183 E N -0.455 119.627 120.200 -0.197 0.000 2.085 183 E HA -0.268 4.083 4.350 0.001 0.000 0.194 183 E C 2.006 178.584 176.600 -0.038 0.000 0.994 183 E CA 1.817 58.159 56.400 -0.096 0.000 0.801 183 E CB -0.222 29.441 29.700 -0.062 0.000 0.743 183 E HN 0.642 nan 8.360 nan 0.000 0.453 184 F N 0.441 120.316 119.950 -0.126 0.000 2.146 184 F HA -0.115 4.413 4.527 0.001 0.000 0.298 184 F C 1.626 177.383 175.800 -0.072 0.000 1.096 184 F CA 0.993 58.945 58.000 -0.080 0.000 1.275 184 F CB -0.121 38.839 39.000 -0.066 0.000 1.008 184 F HN -0.016 nan 8.300 nan 0.000 0.480 185 L N 0.346 121.414 121.223 -0.259 0.000 2.217 185 L HA -0.114 4.227 4.340 0.001 0.000 0.211 185 L C 0.903 177.602 176.870 -0.286 0.000 1.107 185 L CA 1.624 56.249 54.840 -0.358 0.000 0.783 185 L CB -0.783 41.206 42.059 -0.116 0.000 0.919 185 L HN 0.264 nan 8.230 nan 0.000 0.442 186 D N -1.255 119.025 120.400 -0.200 0.000 2.775 186 D HA -0.198 4.443 4.640 0.001 0.000 0.235 186 D C 1.090 177.327 176.300 -0.104 0.000 1.120 186 D CA 0.700 54.615 54.000 -0.143 0.000 0.708 186 D CB -0.652 40.052 40.800 -0.160 0.000 1.084 186 D HN 0.219 nan 8.370 nan 0.000 0.434 187 L N -0.386 120.787 121.223 -0.083 0.000 2.044 187 L HA 0.286 4.626 4.340 0.001 0.000 0.205 187 L C 1.950 178.816 176.870 -0.006 0.000 1.075 187 L CA 2.268 57.083 54.840 -0.041 0.000 0.747 187 L CB -0.333 41.721 42.059 -0.009 0.000 0.903 187 L HN 0.386 nan 8.230 nan 0.000 0.435 188 G N -1.877 106.939 108.800 0.026 0.000 3.405 188 G HA2 0.588 4.549 3.960 0.001 0.000 0.318 188 G HA3 0.588 4.549 3.960 0.001 0.000 0.318 188 G C 0.765 175.683 174.900 0.030 0.000 1.597 188 G CA 0.494 45.619 45.100 0.041 0.000 1.022 188 G HN 1.562 nan 8.290 nan 0.000 0.506 189 G N 3.093 111.893 108.800 0.000 0.000 2.692 189 G HA2 -0.262 3.699 3.960 0.001 0.000 0.339 189 G HA3 -0.262 3.699 3.960 0.001 0.000 0.339 189 G C -1.397 173.502 174.900 -0.001 0.000 1.226 189 G CA 0.657 45.755 45.100 -0.004 0.000 0.979 189 G HN 1.008 nan 8.290 nan 0.000 0.549 190 P HA 0.748 nan 4.420 nan 0.000 0.301 190 P C -0.756 176.566 177.300 0.038 0.000 1.350 190 P CA 0.137 63.243 63.100 0.010 0.000 0.941 190 P CB 1.545 33.249 31.700 0.007 0.000 1.128 191 V N -0.059 119.868 119.914 0.023 0.000 2.394 191 V HA 0.596 4.717 4.120 0.001 0.000 0.282 191 V C 0.315 176.437 176.094 0.046 0.000 1.031 191 V CA -0.275 62.054 62.300 0.049 0.000 0.881 191 V CB 0.534 32.310 31.823 -0.078 0.000 0.982 191 V HN 0.765 nan 8.190 nan 0.000 0.451 192 D N 2.542 123.001 120.400 0.100 0.000 2.175 192 D HA 0.663 5.304 4.640 0.001 0.000 0.248 192 D C 1.042 177.390 176.300 0.080 0.000 1.047 192 D CA 0.245 54.288 54.000 0.071 0.000 0.883 192 D CB 1.763 42.600 40.800 0.063 0.000 1.180 192 D HN 1.680 nan 8.370 nan 0.000 0.438 193 I N 0.181 120.781 120.570 0.049 0.000 2.394 193 I HA 0.273 4.443 4.170 0.001 0.000 0.251 193 I C 2.578 178.736 176.117 0.067 0.000 1.136 193 I CA 2.499 63.828 61.300 0.049 0.000 1.425 193 I CB -1.754 36.265 38.000 0.031 0.000 1.079 193 I HN 0.889 nan 8.210 nan 0.000 0.425 194 E N 0.945 121.180 120.200 0.060 0.000 2.013 194 E HA -0.392 3.959 4.350 0.001 0.000 0.202 194 E C 1.860 178.511 176.600 0.085 0.000 1.018 194 E CA 1.906 58.341 56.400 0.058 0.000 0.834 194 E CB -1.616 28.108 29.700 0.040 0.000 0.770 194 E HN 0.809 nan 8.360 nan 0.000 0.459 195 D N 0.100 120.560 120.400 0.100 0.000 2.149 195 D HA -0.161 4.480 4.640 0.001 0.000 0.194 195 D C 1.869 178.321 176.300 0.252 0.000 1.001 195 D CA 1.610 55.690 54.000 0.134 0.000 0.849 195 D CB -0.093 40.784 40.800 0.129 0.000 0.939 195 D HN 0.387 nan 8.370 nan 0.000 0.449 196 I N 0.532 121.261 120.570 0.265 0.000 2.179 196 I HA -0.272 3.899 4.170 0.001 0.000 0.242 196 I C 2.925 179.163 176.117 0.201 0.000 1.088 196 I CA 1.439 62.889 61.300 0.249 0.000 1.357 196 I CB -1.192 36.879 38.000 0.118 0.000 1.051 196 I HN 0.063 nan 8.210 nan 0.000 0.409 197 R N 1.031 121.611 120.500 0.134 0.000 2.113 197 R HA -0.253 4.088 4.340 0.001 0.000 0.244 197 R C 2.506 178.865 176.300 0.098 0.000 1.142 197 R CA 2.605 58.764 56.100 0.099 0.000 0.953 197 R CB -2.124 28.218 30.300 0.071 0.000 0.860 197 R HN 0.536 nan 8.270 nan 0.000 0.438 198 R N 0.149 120.709 120.500 0.100 0.000 2.159 198 R HA 0.288 4.629 4.340 0.001 0.000 0.237 198 R C 2.779 179.137 176.300 0.096 0.000 1.131 198 R CA 2.083 58.233 56.100 0.084 0.000 0.982 198 R CB -1.359 28.982 30.300 0.068 0.000 0.868 198 R HN 0.923 nan 8.270 nan 0.000 0.453 199 A N 0.207 123.112 122.820 0.142 0.000 1.872 199 A HA 0.096 4.417 4.320 0.001 0.000 0.214 199 A C 2.484 180.098 177.584 0.050 0.000 1.187 199 A CA 1.459 53.577 52.037 0.135 0.000 0.614 199 A CB -0.235 18.927 19.000 0.269 0.000 0.826 199 A HN 0.338 nan 8.150 nan 0.000 0.442 200 V N 0.128 120.066 119.914 0.040 0.000 2.809 200 V HA -0.146 3.975 4.120 0.001 0.000 0.256 200 V C 2.881 179.021 176.094 0.077 0.000 1.080 200 V CA 1.385 63.701 62.300 0.026 0.000 1.102 200 V CB -1.273 30.568 31.823 0.030 0.000 0.705 200 V HN 0.594 nan 8.190 nan 0.000 0.475 201 A N 0.747 123.607 122.820 0.066 0.000 1.841 201 A HA -0.151 4.170 4.320 0.001 0.000 0.216 201 A C 2.459 180.073 177.584 0.051 0.000 1.199 201 A CA 2.345 54.415 52.037 0.055 0.000 0.621 201 A CB -0.966 18.063 19.000 0.049 0.000 0.835 201 A HN 0.550 nan 8.150 nan 0.000 0.445 202 A N -0.812 122.039 122.820 0.052 0.000 1.898 202 A HA 0.166 4.487 4.320 0.001 0.000 0.216 202 A C 2.577 180.194 177.584 0.056 0.000 1.181 202 A CA 2.316 54.380 52.037 0.045 0.000 0.620 202 A CB -1.285 17.741 19.000 0.044 0.000 0.819 202 A HN 1.018 nan 8.150 nan 0.000 0.442 203 S N -0.464 115.285 115.700 0.082 0.000 2.442 203 S HA -0.078 4.393 4.470 0.001 0.000 0.236 203 S C 1.957 176.642 174.600 0.141 0.000 1.007 203 S CA 2.300 60.582 58.200 0.137 0.000 0.965 203 S CB -0.804 62.497 63.200 0.169 0.000 0.773 203 S HN 0.777 nan 8.310 nan 0.000 0.504 204 T N -3.370 111.241 114.554 0.096 0.000 3.042 204 T HA 0.374 4.724 4.350 0.001 0.000 0.245 204 T C 2.128 176.816 174.700 -0.020 0.000 1.029 204 T CA 1.010 63.109 62.100 -0.000 0.000 1.120 204 T CB -0.876 68.000 68.868 0.014 0.000 0.917 204 T HN 0.628 nan 8.240 nan 0.000 0.467 205 L N 1.601 122.828 121.223 0.007 0.000 2.131 205 L HA 0.105 4.446 4.340 0.001 0.000 0.210 205 L C 2.780 179.646 176.870 -0.007 0.000 1.092 205 L CA 2.714 57.553 54.840 -0.002 0.000 0.759 205 L CB -1.984 40.080 42.059 0.009 0.000 0.903 205 L HN 0.581 nan 8.230 nan 0.000 0.435 206 E N -0.695 119.506 120.200 0.002 0.000 2.028 206 E HA -0.192 4.159 4.350 0.001 0.000 0.190 206 E C 2.694 179.283 176.600 -0.018 0.000 0.984 206 E CA 1.684 58.083 56.400 -0.001 0.000 0.800 206 E CB -0.342 29.367 29.700 0.014 0.000 0.758 206 E HN 0.772 nan 8.360 nan 0.000 0.448 207 R N -1.106 119.375 120.500 -0.033 0.000 2.096 207 R HA -0.160 4.180 4.340 0.001 0.000 0.240 207 R C 2.870 179.128 176.300 -0.071 0.000 1.139 207 R CA 2.423 58.483 56.100 -0.066 0.000 0.952 207 R CB -1.897 28.325 30.300 -0.131 0.000 0.854 207 R HN 0.776 nan 8.270 nan 0.000 0.436 208 M N 1.570 121.129 119.600 -0.069 0.000 2.202 208 M HA -0.178 4.302 4.480 0.001 0.000 0.262 208 M C 2.414 178.686 176.300 -0.046 0.000 1.063 208 M CA 2.789 58.052 55.300 -0.063 0.000 1.097 208 M CB -1.676 30.892 32.600 -0.054 0.000 1.382 208 M HN 0.587 nan 8.290 nan 0.000 0.413 209 R N 0.742 121.221 120.500 -0.035 0.000 2.075 209 R HA 0.187 4.527 4.340 0.001 0.000 0.232 209 R C 1.458 177.740 176.300 -0.031 0.000 1.126 209 R CA 1.946 58.030 56.100 -0.028 0.000 0.963 209 R CB -2.189 28.100 30.300 -0.019 0.000 0.858 209 R HN 1.060 nan 8.270 nan 0.000 0.435 248 R N -0.533 119.622 120.500 -0.575 0.000 2.540 248 R HA 0.627 4.967 4.340 0.001 0.000 0.287 248 R C 1.152 177.351 176.300 -0.168 0.000 0.980 248 R CA 0.157 56.114 56.100 -0.238 0.000 0.966 248 R CB 0.574 30.824 30.300 -0.083 0.000 1.106 248 R HN 1.117 nan 8.270 nan 0.000 0.480 249 Y N 0.837 121.072 120.300 -0.109 0.000 2.529 249 Y HA 0.078 4.629 4.550 0.001 0.000 0.290 249 Y C 0.660 176.534 175.900 -0.045 0.000 1.177 249 Y CA 0.746 58.799 58.100 -0.079 0.000 1.305 249 Y CB -0.118 38.305 38.460 -0.062 0.000 1.047 249 Y HN 0.677 nan 8.280 nan 0.000 0.522 250 D N 0.326 120.707 120.400 -0.032 0.000 2.462 250 D HA 0.151 4.792 4.640 0.001 0.000 0.221 250 D C 0.031 176.336 176.300 0.008 0.000 1.173 250 D CA 0.190 54.188 54.000 -0.003 0.000 0.831 250 D CB -0.240 40.565 40.800 0.008 0.000 1.001 250 D HN 0.395 nan 8.370 nan 0.000 0.499 251 Q N -0.211 119.581 119.800 -0.013 0.000 2.449 251 Q HA -0.185 4.156 4.340 0.001 0.000 0.351 251 Q C -0.755 175.247 176.000 0.002 0.000 1.456 251 Q CA 0.525 56.320 55.803 -0.013 0.000 0.951 251 Q CB -2.241 26.509 28.738 0.019 0.000 1.153 251 Q HN 0.215 nan 8.270 nan 0.000 0.341 252 S N 0.264 115.966 115.700 0.003 0.000 2.570 252 S HA 0.729 5.200 4.470 0.001 0.000 0.286 252 S C 0.582 175.251 174.600 0.115 0.000 1.099 252 S CA -0.722 57.507 58.200 0.048 0.000 0.913 252 S CB 1.172 64.411 63.200 0.065 0.000 1.085 252 S HN 0.454 nan 8.310 nan 0.000 0.480 253 L N 2.816 124.093 121.223 0.090 0.000 2.857 253 L HA 0.222 4.563 4.340 0.001 0.000 0.249 253 L C 1.597 178.491 176.870 0.040 0.000 1.172 253 L CA -0.013 54.886 54.840 0.098 0.000 0.980 253 L CB 0.176 42.184 42.059 -0.085 0.000 1.299 253 L HN 0.550 nan 8.230 nan 0.000 0.535 254 S N 1.119 116.889 115.700 0.117 0.000 2.383 254 S HA -0.215 4.256 4.470 0.001 0.000 0.229 254 S C 1.813 176.443 174.600 0.050 0.000 1.030 254 S CA 1.590 59.828 58.200 0.063 0.000 1.002 254 S CB -0.296 62.952 63.200 0.080 0.000 0.829 254 S HN 0.643 nan 8.310 nan 0.000 0.467 255 F N 1.452 121.385 119.950 -0.029 0.000 2.307 255 F HA 0.022 4.550 4.527 0.001 0.000 0.301 255 F C 1.322 177.105 175.800 -0.029 0.000 1.076 255 F CA 0.869 58.851 58.000 -0.029 0.000 1.383 255 F CB -0.589 38.389 39.000 -0.036 0.000 1.055 255 F HN 0.059 nan 8.300 nan 0.000 0.526 256 L N 1.108 121.794 121.223 -0.895 0.000 2.612 256 L HA 0.425 4.766 4.340 0.001 0.000 0.230 256 L C 0.823 177.517 176.870 -0.292 0.000 1.140 256 L CA 0.243 54.680 54.840 -0.671 0.000 0.896 256 L CB -0.835 40.789 42.059 -0.724 0.000 1.065 256 L HN 0.513 nan 8.230 nan 0.000 0.447 257 G N 0.235 108.927 108.800 -0.180 0.000 2.617 257 G HA2 -0.188 3.773 3.960 0.001 0.000 0.686 257 G HA3 -0.188 3.773 3.960 0.001 0.000 0.686 257 G C -0.028 174.836 174.900 -0.060 0.000 1.214 257 G CA -0.293 44.752 45.100 -0.092 0.000 0.796 257 G HN 0.142 nan 8.290 nan 0.000 0.654 258 E N 0.115 120.297 120.200 -0.029 0.000 2.016 258 E HA -0.075 4.276 4.350 0.001 0.000 0.190 258 E C 2.453 179.049 176.600 -0.006 0.000 0.985 258 E CA 1.832 58.227 56.400 -0.009 0.000 0.802 258 E CB -0.052 29.647 29.700 -0.001 0.000 0.762 258 E HN 0.674 nan 8.360 nan 0.000 0.448 259 D N 1.029 121.422 120.400 -0.012 0.000 2.242 259 D HA -0.275 4.366 4.640 0.001 0.000 0.190 259 D C 1.845 178.142 176.300 -0.006 0.000 1.012 259 D CA 1.507 55.501 54.000 -0.010 0.000 0.875 259 D CB -0.647 40.142 40.800 -0.018 0.000 0.922 259 D HN 0.249 nan 8.370 nan 0.000 0.448 260 I N 1.014 121.570 120.570 -0.023 0.000 2.099 260 I HA -0.227 3.943 4.170 0.001 0.000 0.239 260 I C 2.602 178.734 176.117 0.024 0.000 1.066 260 I CA 1.471 62.760 61.300 -0.018 0.000 1.324 260 I CB -1.357 36.600 38.000 -0.072 0.000 1.037 260 I HN 0.109 nan 8.210 nan 0.000 0.401 261 E N 1.029 121.238 120.200 0.015 0.000 2.070 261 E HA -0.227 4.124 4.350 0.001 0.000 0.197 261 E C 2.410 179.066 176.600 0.093 0.000 1.004 261 E CA 2.035 58.472 56.400 0.062 0.000 0.805 261 E CB -0.380 29.348 29.700 0.048 0.000 0.744 261 E HN 0.279 nan 8.360 nan 0.000 0.451 262 S N -0.282 115.450 115.700 0.053 0.000 2.365 262 S HA -0.203 4.268 4.470 0.001 0.000 0.225 262 S C 1.398 176.025 174.600 0.045 0.000 1.039 262 S CA 1.822 60.048 58.200 0.043 0.000 1.033 262 S CB -0.493 62.720 63.200 0.021 0.000 0.887 262 S HN 0.353 nan 8.310 nan 0.000 0.447 263 D N -0.835 119.593 120.400 0.046 0.000 2.162 263 D HA -0.003 4.638 4.640 0.001 0.000 0.203 263 D C 1.558 177.880 176.300 0.036 0.000 0.967 263 D CA 0.817 54.833 54.000 0.028 0.000 0.840 263 D CB -0.508 40.303 40.800 0.018 0.000 0.972 263 D HN 0.609 nan 8.370 nan 0.000 0.482 264 Y N 1.403 121.685 120.300 -0.030 0.000 2.181 264 Y HA -0.280 4.271 4.550 0.001 0.000 0.288 264 Y C 2.431 178.314 175.900 -0.029 0.000 1.146 264 Y CA 1.690 59.766 58.100 -0.039 0.000 1.164 264 Y CB -0.003 38.453 38.460 -0.007 0.000 0.982 264 Y HN -0.151 nan 8.280 nan 0.000 0.515 265 Q N 0.474 120.327 119.800 0.090 0.000 2.112 265 Q HA -0.217 4.124 4.340 0.001 0.000 0.206 265 Q C 2.444 178.409 176.000 -0.058 0.000 0.987 265 Q CA 2.230 58.050 55.803 0.028 0.000 0.858 265 Q CB -0.535 28.250 28.738 0.079 0.000 0.905 265 Q HN 0.478 nan 8.270 nan 0.000 0.420 266 E N -0.814 119.354 120.200 -0.053 0.000 2.110 266 E HA -0.135 4.216 4.350 0.001 0.000 0.193 266 E C 1.853 178.389 176.600 -0.107 0.000 0.988 266 E CA 0.960 57.326 56.400 -0.057 0.000 0.804 266 E CB -0.498 29.179 29.700 -0.039 0.000 0.745 266 E HN 0.454 nan 8.360 nan 0.000 0.458 267 L N -0.079 121.019 121.223 -0.208 0.000 2.046 267 L HA 0.018 4.359 4.340 0.001 0.000 0.208 267 L C 2.329 179.052 176.870 -0.245 0.000 1.077 267 L CA 1.571 56.225 54.840 -0.309 0.000 0.747 267 L CB -0.629 41.081 42.059 -0.582 0.000 0.896 267 L HN 0.279 nan 8.230 nan 0.000 0.432 268 L N -0.310 120.747 121.223 -0.277 0.000 2.201 268 L HA -0.074 4.267 4.340 0.001 0.000 0.212 268 L C 1.560 178.450 176.870 0.034 0.000 1.105 268 L CA 1.998 56.795 54.840 -0.071 0.000 0.775 268 L CB -1.095 40.905 42.059 -0.099 0.000 0.913 268 L HN 0.573 nan 8.230 nan 0.000 0.440 269 H N -2.365 116.705 119.070 -0.000 0.000 2.551 269 H HA 0.756 5.313 4.556 0.001 0.000 0.238 269 H C 0.529 175.864 175.328 0.013 0.000 1.345 269 H CA -0.097 55.964 56.048 0.022 0.000 1.105 269 H CB -0.045 29.730 29.762 0.021 0.000 1.805 269 H HN 0.267 nan 8.280 nan 0.000 0.553 270 G N -1.568 107.243 108.800 0.018 0.000 3.264 270 G HA2 0.462 4.423 3.960 0.001 0.000 0.168 270 G HA3 0.462 4.423 3.960 0.001 0.000 0.168 270 G C 0.306 175.220 174.900 0.023 0.000 1.145 270 G CA 0.600 45.708 45.100 0.013 0.000 0.855 270 G HN 0.595 nan 8.290 nan 0.000 0.629 271 D N -0.974 119.439 120.400 0.023 0.000 2.479 271 D HA 0.393 5.034 4.640 0.001 0.000 0.218 271 D C 1.768 178.088 176.300 0.034 0.000 1.177 271 D CA 1.018 55.031 54.000 0.020 0.000 0.830 271 D CB 0.277 41.084 40.800 0.011 0.000 1.014 271 D HN 0.600 nan 8.370 nan 0.000 0.503 272 S N -2.290 113.448 115.700 0.063 0.000 2.548 272 S HA 0.432 4.903 4.470 0.001 0.000 0.215 272 S C 2.136 176.815 174.600 0.131 0.000 0.976 272 S CA 1.262 59.515 58.200 0.088 0.000 0.908 272 S CB 0.441 63.698 63.200 0.094 0.000 0.781 272 S HN 1.483 nan 8.310 nan 0.000 0.519 273 G N 1.177 110.054 108.800 0.129 0.000 2.490 273 G HA2 -0.362 3.599 3.960 0.001 0.000 0.214 273 G HA3 -0.362 3.599 3.960 0.001 0.000 0.214 273 G C 0.599 175.679 174.900 0.299 0.000 1.151 273 G CA 0.241 45.429 45.100 0.148 0.000 0.684 273 G HN 0.499 nan 8.290 nan 0.000 0.518 274 F N 2.663 122.746 119.950 0.222 0.000 2.065 274 F HA 0.120 4.648 4.527 0.001 0.000 0.298 274 F C 2.924 178.923 175.800 0.331 0.000 1.112 274 F CA 3.138 61.349 58.000 0.352 0.000 1.212 274 F CB -0.617 38.537 39.000 0.256 0.000 0.975 274 F HN 0.496 nan 8.300 nan 0.000 0.476 275 A N 0.151 123.272 122.820 0.501 0.000 1.883 275 A HA -0.186 4.135 4.320 0.001 0.000 0.217 275 A C 2.115 179.820 177.584 0.202 0.000 1.186 275 A CA 1.732 53.959 52.037 0.317 0.000 0.624 275 A CB -1.358 17.743 19.000 0.168 0.000 0.822 275 A HN 0.472 nan 8.150 nan 0.000 0.444 276 L N -1.153 120.123 121.223 0.088 0.000 1.971 276 L HA -0.208 4.133 4.340 0.001 0.000 0.215 276 L C 2.340 179.141 176.870 -0.115 0.000 1.072 276 L CA 2.189 56.970 54.840 -0.098 0.000 0.758 276 L CB -1.332 40.554 42.059 -0.288 0.000 0.889 276 L HN 0.494 nan 8.230 nan 0.000 0.433 277 Y N -0.339 120.017 120.300 0.092 0.000 2.293 277 Y HA -0.086 4.465 4.550 0.002 0.000 0.291 277 Y C 2.471 178.588 175.900 0.362 0.000 1.137 277 Y CA 1.176 59.347 58.100 0.119 0.000 1.202 277 Y CB -1.122 37.275 38.460 -0.104 0.000 0.990 277 Y HN 0.325 nan 8.280 nan 0.000 0.537 278 A N 0.537 123.703 122.820 0.577 0.000 1.851 278 A HA -0.266 4.055 4.320 0.001 0.000 0.216 278 A C 2.191 179.970 177.584 0.326 0.000 1.195 278 A CA 2.172 54.550 52.037 0.567 0.000 0.622 278 A CB -0.635 18.663 19.000 0.496 0.000 0.831 278 A HN 0.407 nan 8.150 nan 0.000 0.444 279 K N -0.907 119.611 120.400 0.196 0.000 2.209 279 K HA -0.160 4.161 4.320 0.001 0.000 0.204 279 K C 2.275 178.876 176.600 0.001 0.000 1.048 279 K CA 1.442 57.782 56.287 0.088 0.000 0.940 279 K CB -0.089 32.441 32.500 0.050 0.000 0.729 279 K HN 0.673 nan 8.250 nan 0.000 0.451 280 Q N -0.590 119.175 119.800 -0.058 0.000 2.389 280 Q HA -0.082 4.259 4.340 0.001 0.000 0.204 280 Q C 0.663 176.454 176.000 -0.349 0.000 0.944 280 Q CA 0.971 56.638 55.803 -0.228 0.000 0.908 280 Q CB 0.342 28.875 28.738 -0.342 0.000 1.002 280 Q HN 0.363 nan 8.270 nan 0.000 0.493 281 Y N -1.446 118.810 120.300 -0.072 0.000 2.449 281 Y HA 0.301 4.852 4.550 0.002 0.000 0.254 281 Y C 1.126 176.742 175.900 -0.474 0.000 1.140 281 Y CA 0.463 58.407 58.100 -0.260 0.000 1.272 281 Y CB 1.331 39.600 38.460 -0.318 0.000 1.114 281 Y HN 0.164 nan 8.280 nan 0.000 0.525 282 G N -0.405 108.280 108.800 -0.192 0.000 2.164 282 G HA2 -0.290 3.671 3.960 0.001 0.000 0.212 282 G HA3 -0.290 3.671 3.960 0.001 0.000 0.212 282 G C -0.165 174.719 174.900 -0.027 0.000 1.031 282 G CA 0.084 45.117 45.100 -0.111 0.000 0.730 282 G HN 0.358 nan 8.290 nan 0.000 0.501 283 Y N -0.799 119.627 120.300 0.210 0.000 2.481 283 Y HA 0.629 5.180 4.550 0.002 0.000 0.247 283 Y C 1.547 177.563 175.900 0.194 0.000 1.151 283 Y CA -0.745 57.471 58.100 0.194 0.000 1.238 283 Y CB 0.286 38.866 38.460 0.200 0.000 1.179 283 Y HN 0.673 nan 8.280 nan 0.000 0.524 284 A N 0.928 123.912 122.820 0.273 0.000 2.621 284 A HA 0.710 5.031 4.320 0.001 0.000 0.329 284 A C 0.692 178.370 177.584 0.157 0.000 1.458 284 A CA 0.234 52.396 52.037 0.209 0.000 1.052 284 A CB -0.727 18.372 19.000 0.164 0.000 1.142 284 A HN 0.323 nan 8.150 nan 0.000 0.523 285 G N 0.000 108.900 108.800 0.167 0.000 5.446 285 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 285 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 285 G CA 0.000 45.176 45.100 0.127 0.000 0.502 285 G HN 0.000 nan 8.290 nan 0.000 0.925