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 2hl6_1_B DATA FIRST_RESID 1 DATA SEQUENCE ASTQGISEDL YNRLVEMATI SQAAYADLcN IPSTIIKGEK IYNAQTDING DATA SEQUENCE WILRDDTSKE IITVFRGTGS DTNLQLDTNY TLTPFDTLPQ CNDCEVHGGY DATA SEQUENCE YIGWISVQDQ VESLVKQQAS QYPDYALTVT GHSLGASMAA LTAAQLSATY DATA SEQUENCE DNVRLYTFGE PRSGNQAFAS YMNDAFQVSS PETTQYFRVT HSNDGIPNLP DATA SEQUENCE PAEQGYAHGG VEYWSVDPYS AQNTFVcTGD EVQcCEAQGG QGVNDAHTTY DATA SEQUENCE FGMTSGAcTW 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.587 177.584 0.004 0.000 1.274 1 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 2 S N -0.231 115.500 115.700 0.051 0.000 2.564 2 S HA 0.933 5.404 4.470 0.000 0.000 0.274 2 S C -0.422 174.281 174.600 0.171 0.000 1.124 2 S CA 0.111 58.386 58.200 0.125 0.000 0.869 2 S CB 1.733 65.040 63.200 0.179 0.000 1.105 2 S HN 2.200 nan 8.310 nan 0.000 0.472 3 T N -1.039 113.626 114.554 0.185 0.000 2.907 3 T HA 0.608 4.958 4.350 0.000 0.000 0.292 3 T C -0.938 173.803 174.700 0.067 0.000 1.043 3 T CA -0.726 61.452 62.100 0.130 0.000 1.003 3 T CB 1.722 70.626 68.868 0.060 0.000 1.084 3 T HN 0.817 nan 8.240 nan 0.000 0.483 4 Q N 0.598 120.320 119.800 -0.129 0.000 2.257 4 Q HA 0.546 4.887 4.340 0.000 0.000 0.255 4 Q C 0.027 175.843 176.000 -0.306 0.000 0.920 4 Q CA 0.055 55.514 55.803 -0.574 0.000 0.927 4 Q CB 0.557 28.877 28.738 -0.698 0.000 1.229 4 Q HN 1.463 nan 8.270 nan 0.000 0.433 5 G N 3.199 111.830 108.800 -0.283 0.000 2.906 5 G HA2 -0.026 3.934 3.960 0.000 0.000 0.686 5 G HA3 -0.026 3.934 3.960 0.000 0.000 0.686 5 G C -0.847 174.058 174.900 0.007 0.000 1.170 5 G CA -0.303 44.722 45.100 -0.125 0.000 0.775 5 G HN 0.881 nan 8.290 nan 0.000 0.630 6 I N -1.037 119.568 120.570 0.057 0.000 3.206 6 I HA 0.920 5.091 4.170 0.000 0.000 0.313 6 I C 0.645 176.806 176.117 0.074 0.000 1.103 6 I CA -0.741 60.633 61.300 0.123 0.000 0.985 6 I CB 2.099 40.237 38.000 0.231 0.000 1.240 6 I HN 1.086 nan 8.210 nan 0.000 0.464 7 S N 1.082 116.830 115.700 0.081 0.000 2.584 7 S HA 0.166 4.637 4.470 0.000 0.000 0.270 7 S C 0.764 175.398 174.600 0.057 0.000 1.346 7 S CA -0.307 57.922 58.200 0.049 0.000 1.018 7 S CB 1.028 64.255 63.200 0.046 0.000 0.899 7 S HN 0.732 nan 8.310 nan 0.000 0.542 8 E N 1.252 121.471 120.200 0.031 0.000 2.110 8 E HA -0.148 4.203 4.350 0.000 0.000 0.193 8 E C 1.321 177.959 176.600 0.064 0.000 0.988 8 E CA 1.287 57.717 56.400 0.050 0.000 0.804 8 E CB -0.413 29.295 29.700 0.013 0.000 0.745 8 E HN 0.714 nan 8.360 nan 0.000 0.458 9 D N 0.628 121.043 120.400 0.024 0.000 2.097 9 D HA -0.133 4.507 4.640 0.000 0.000 0.195 9 D C 2.079 178.358 176.300 -0.035 0.000 0.989 9 D CA 0.489 54.484 54.000 -0.009 0.000 0.827 9 D CB -0.268 40.525 40.800 -0.011 0.000 0.966 9 D HN 0.088 nan 8.370 nan 0.000 0.456 10 L N 0.092 121.307 121.223 -0.014 0.000 2.017 10 L HA -0.181 4.159 4.340 0.000 0.000 0.208 10 L C 2.258 179.076 176.870 -0.087 0.000 1.073 10 L CA 1.550 56.348 54.840 -0.070 0.000 0.745 10 L CB -1.046 40.996 42.059 -0.027 0.000 0.894 10 L HN 0.033 nan 8.230 nan 0.000 0.432 11 Y N 0.695 120.926 120.300 -0.115 0.000 2.114 11 Y HA -0.332 4.218 4.550 0.001 0.000 0.282 11 Y C 2.420 178.169 175.900 -0.252 0.000 1.165 11 Y CA 2.271 60.279 58.100 -0.154 0.000 1.148 11 Y CB -0.417 37.993 38.460 -0.083 0.000 0.972 11 Y HN 0.383 nan 8.280 nan 0.000 0.504 12 N N 0.083 118.682 118.700 -0.167 0.000 2.166 12 N HA -0.155 4.585 4.740 0.000 0.000 0.186 12 N C 1.870 177.163 175.510 -0.362 0.000 1.019 12 N CA 1.253 54.144 53.050 -0.265 0.000 0.856 12 N CB -0.317 38.100 38.487 -0.115 0.000 0.993 12 N HN 0.329 nan 8.380 nan 0.000 0.426 13 R N 0.889 121.196 120.500 -0.322 0.000 2.081 13 R HA 0.022 4.362 4.340 0.000 0.000 0.235 13 R C 2.313 178.321 176.300 -0.487 0.000 1.131 13 R CA 0.569 56.434 56.100 -0.392 0.000 0.960 13 R CB -0.932 29.162 30.300 -0.344 0.000 0.856 13 R HN 0.326 nan 8.270 nan 0.000 0.436 14 L N 0.278 121.238 121.223 -0.439 0.000 2.046 14 L HA -0.141 4.200 4.340 0.000 0.000 0.208 14 L C 2.507 179.067 176.870 -0.517 0.000 1.077 14 L CA 1.003 55.663 54.840 -0.301 0.000 0.747 14 L CB -0.630 41.293 42.059 -0.226 0.000 0.896 14 L HN -0.053 nan 8.230 nan 0.000 0.432 15 V N 0.003 119.355 119.914 -0.936 0.000 2.407 15 V HA -0.286 3.834 4.120 0.000 0.000 0.248 15 V C 2.501 178.246 176.094 -0.582 0.000 1.055 15 V CA 1.926 63.671 62.300 -0.925 0.000 1.049 15 V CB -0.474 30.783 31.823 -0.944 0.000 0.662 15 V HN 0.506 nan 8.190 nan 0.000 0.455 16 E N -0.303 119.604 120.200 -0.488 0.000 2.051 16 E HA -0.238 4.113 4.350 0.000 0.000 0.192 16 E C 2.294 178.649 176.600 -0.407 0.000 0.991 16 E CA 1.474 57.634 56.400 -0.400 0.000 0.799 16 E CB -0.063 29.430 29.700 -0.345 0.000 0.748 16 E HN 0.384 nan 8.360 nan 0.000 0.449 17 M N 0.116 119.472 119.600 -0.406 0.000 2.254 17 M HA -0.042 4.438 4.480 0.000 0.000 0.265 17 M C 2.402 178.435 176.300 -0.446 0.000 1.066 17 M CA 1.161 56.283 55.300 -0.296 0.000 1.123 17 M CB -0.799 31.684 32.600 -0.196 0.000 1.388 17 M HN 0.203 nan 8.290 nan 0.000 0.425 18 A N 0.164 122.494 122.820 -0.817 0.000 1.933 18 A HA -0.130 4.190 4.320 0.000 0.000 0.218 18 A C 2.302 179.414 177.584 -0.788 0.000 1.175 18 A CA 2.188 53.479 52.037 -1.244 0.000 0.628 18 A CB -1.053 17.393 19.000 -0.923 0.000 0.814 18 A HN 0.465 nan 8.150 nan 0.000 0.444 19 T N 0.431 114.575 114.554 -0.684 0.000 2.708 19 T HA -0.104 4.246 4.350 0.000 0.000 0.266 19 T C 1.802 176.119 174.700 -0.637 0.000 1.037 19 T CA 1.549 63.164 62.100 -0.808 0.000 1.146 19 T CB -0.427 68.042 68.868 -0.665 0.000 0.865 19 T HN 0.432 nan 8.240 nan 0.000 0.435 20 I N 1.102 121.414 120.570 -0.430 0.000 2.226 20 I HA -0.183 3.988 4.170 0.000 0.000 0.245 20 I C 2.718 178.698 176.117 -0.228 0.000 1.100 20 I CA 0.991 62.119 61.300 -0.286 0.000 1.374 20 I CB -0.367 37.502 38.000 -0.218 0.000 1.057 20 I HN 0.180 nan 8.210 nan 0.000 0.413 21 S N 0.031 115.585 115.700 -0.243 0.000 2.368 21 S HA -0.169 4.301 4.470 0.000 0.000 0.225 21 S C 1.955 176.501 174.600 -0.089 0.000 1.030 21 S CA 1.075 59.205 58.200 -0.116 0.000 0.999 21 S CB -0.156 62.997 63.200 -0.078 0.000 0.844 21 S HN 0.429 nan 8.310 nan 0.000 0.459 22 Q N 0.634 120.281 119.800 -0.255 0.000 2.245 22 Q HA 0.174 4.514 4.340 0.000 0.000 0.201 22 Q C 2.275 178.350 176.000 0.125 0.000 0.955 22 Q CA 1.001 56.733 55.803 -0.119 0.000 0.870 22 Q CB -0.456 27.991 28.738 -0.486 0.000 0.945 22 Q HN 0.566 nan 8.270 nan 0.000 0.461 23 A N 0.871 123.669 122.820 -0.036 0.000 2.066 23 A HA 0.101 4.421 4.320 0.000 0.000 0.218 23 A C 2.214 179.867 177.584 0.115 0.000 1.157 23 A CA 1.130 53.303 52.037 0.227 0.000 0.670 23 A CB -0.308 18.769 19.000 0.128 0.000 0.804 23 A HN 0.301 nan 8.150 nan 0.000 0.453 24 A N -1.352 121.494 122.820 0.043 0.000 2.125 24 A HA -0.057 4.263 4.320 0.000 0.000 0.219 24 A C 1.778 179.469 177.584 0.179 0.000 1.156 24 A CA 1.136 53.225 52.037 0.087 0.000 0.671 24 A CB -0.759 18.294 19.000 0.089 0.000 0.794 24 A HN 0.625 nan 8.150 nan 0.000 0.459 25 Y N -1.215 119.202 120.300 0.194 0.000 2.561 25 Y HA 0.267 4.817 4.550 0.000 0.000 0.291 25 Y C 1.548 177.552 175.900 0.173 0.000 1.141 25 Y CA 0.814 59.029 58.100 0.191 0.000 1.303 25 Y CB 0.215 38.767 38.460 0.154 0.000 1.015 25 Y HN 0.302 nan 8.280 nan 0.000 0.547 26 A N -0.039 122.956 122.820 0.292 0.000 3.308 26 A HA 0.377 4.697 4.320 0.000 0.000 0.275 26 A C -0.175 177.479 177.584 0.116 0.000 0.950 26 A CA -0.203 51.946 52.037 0.187 0.000 0.987 26 A CB -0.374 18.707 19.000 0.135 0.000 1.146 26 A HN 0.253 nan 8.150 nan 0.000 0.488 27 D N 0.277 120.771 120.400 0.156 0.000 2.772 27 D HA -0.208 4.432 4.640 0.000 0.000 0.233 27 D C 0.322 176.490 176.300 -0.220 0.000 1.143 27 D CA 1.404 55.447 54.000 0.072 0.000 0.700 27 D CB -1.890 38.973 40.800 0.106 0.000 1.076 27 D HN 1.062 nan 8.370 nan 0.000 0.430 28 L N -2.685 118.337 121.223 -0.334 0.000 3.634 28 L HA -0.310 4.030 4.340 0.000 0.000 0.423 28 L C 1.041 177.832 176.870 -0.132 0.000 1.253 28 L CA 0.558 55.182 54.840 -0.361 0.000 0.885 28 L CB -2.734 38.900 42.059 -0.710 0.000 1.789 28 L HN 0.663 nan 8.230 nan 0.000 0.904 29 c N -1.024 117.574 118.600 -0.004 0.000 2.596 29 c HA 0.275 4.845 4.570 0.000 0.000 0.414 29 c C 1.599 175.771 174.090 0.136 0.000 1.396 29 c CA -0.032 56.307 56.329 0.018 0.000 1.698 29 c CB 0.407 42.896 42.510 -0.034 0.000 2.572 29 c HN 0.783 nan 8.230 nan 0.000 0.604 30 N N 0.570 119.300 118.700 0.050 0.000 2.735 30 N HA -0.196 4.545 4.740 0.000 0.000 0.248 30 N C -0.192 175.439 175.510 0.202 0.000 1.083 30 N CA 1.492 54.604 53.050 0.103 0.000 0.703 30 N CB -1.479 37.014 38.487 0.009 0.000 1.005 30 N HN 1.018 nan 8.380 nan 0.000 0.550 31 I N -3.008 117.601 120.570 0.065 0.000 2.834 31 I HA 0.587 4.757 4.170 0.000 0.000 0.305 31 I C -1.576 174.512 176.117 -0.048 0.000 1.008 31 I CA -1.956 59.328 61.300 -0.028 0.000 1.273 31 I CB 0.365 38.297 38.000 -0.113 0.000 1.432 31 I HN -0.212 nan 8.210 nan 0.000 0.557 32 P HA 0.069 nan 4.420 nan 0.000 0.264 32 P C 0.166 177.424 177.300 -0.069 0.000 1.183 32 P CA 0.112 63.168 63.100 -0.074 0.000 0.763 32 P CB 0.656 32.296 31.700 -0.100 0.000 0.807 33 S N 0.548 116.215 115.700 -0.054 0.000 2.515 33 S HA -0.107 4.363 4.470 0.000 0.000 0.231 33 S C 1.811 176.380 174.600 -0.051 0.000 0.987 33 S CA 1.241 59.412 58.200 -0.049 0.000 0.936 33 S CB -0.590 62.588 63.200 -0.037 0.000 0.766 33 S HN 0.668 nan 8.310 nan 0.000 0.528 34 T N 1.326 115.844 114.554 -0.059 0.000 3.007 34 T HA 0.097 4.447 4.350 0.000 0.000 0.270 34 T C 0.420 175.081 174.700 -0.066 0.000 1.107 34 T CA 0.426 62.490 62.100 -0.060 0.000 1.118 34 T CB -0.391 68.436 68.868 -0.069 0.000 0.889 34 T HN 0.247 nan 8.240 nan 0.000 0.506 35 I N 2.041 122.565 120.570 -0.076 0.000 2.365 35 I HA 0.357 4.527 4.170 0.000 0.000 0.291 35 I C -0.030 176.042 176.117 -0.074 0.000 1.004 35 I CA -0.754 60.496 61.300 -0.084 0.000 1.311 35 I CB 1.500 39.436 38.000 -0.106 0.000 1.401 35 I HN 0.092 nan 8.210 nan 0.000 0.491 36 I N 6.592 127.122 120.570 -0.066 0.000 2.331 36 I HA 0.204 4.374 4.170 0.000 0.000 0.292 36 I C 0.355 176.439 176.117 -0.055 0.000 0.998 36 I CA -0.685 60.583 61.300 -0.054 0.000 1.267 36 I CB 1.142 39.117 38.000 -0.042 0.000 1.386 36 I HN 0.546 nan 8.210 nan 0.000 0.476 37 K N 5.263 125.629 120.400 -0.057 0.000 2.349 37 K HA 0.365 4.685 4.320 0.000 0.000 0.288 37 K C 0.228 176.845 176.600 0.027 0.000 1.058 37 K CA -0.111 56.145 56.287 -0.052 0.000 0.953 37 K CB 1.006 33.445 32.500 -0.102 0.000 0.997 37 K HN 0.838 nan 8.250 nan 0.000 0.477 38 G N 2.797 111.643 108.800 0.077 0.000 3.019 38 G HA2 0.146 4.107 3.960 0.000 0.000 0.152 38 G HA3 0.146 4.107 3.960 0.000 0.000 0.152 38 G C -0.710 174.290 174.900 0.165 0.000 1.320 38 G CA -0.425 44.734 45.100 0.098 0.000 1.013 38 G HN 0.595 nan 8.290 nan 0.000 0.593 39 E N 0.611 120.880 120.200 0.115 0.000 2.360 39 E HA 0.161 4.511 4.350 0.000 0.000 0.269 39 E C -0.249 176.378 176.600 0.044 0.000 1.022 39 E CA -0.198 56.249 56.400 0.079 0.000 0.887 39 E CB 1.650 31.375 29.700 0.041 0.000 0.990 39 E HN 0.287 nan 8.360 nan 0.000 0.426 40 K N 2.559 122.919 120.400 -0.065 0.000 2.322 40 K HA 0.182 4.503 4.320 0.000 0.000 0.283 40 K C -0.437 176.027 176.600 -0.226 0.000 1.042 40 K CA -0.085 55.990 56.287 -0.353 0.000 0.958 40 K CB 0.237 32.511 32.500 -0.376 0.000 0.984 40 K HN 0.373 nan 8.250 nan 0.000 0.473 41 I N 5.264 125.665 120.570 -0.281 0.000 2.342 41 I HA 0.248 4.418 4.170 0.000 0.000 0.291 41 I C -0.858 175.241 176.117 -0.030 0.000 1.010 41 I CA -0.664 60.570 61.300 -0.110 0.000 1.308 41 I CB 0.630 38.579 38.000 -0.085 0.000 1.400 41 I HN 0.579 nan 8.210 nan 0.000 0.488 42 Y N 7.095 127.322 120.300 -0.121 0.000 2.480 42 Y HA 0.404 4.954 4.550 0.000 0.000 0.329 42 Y C -1.471 174.397 175.900 -0.053 0.000 1.127 42 Y CA -1.152 56.887 58.100 -0.102 0.000 1.037 42 Y CB 1.513 39.895 38.460 -0.129 0.000 1.320 42 Y HN 0.559 nan 8.280 nan 0.000 0.446 43 N N 3.958 122.243 118.700 -0.691 0.000 2.430 43 N HA 0.456 5.196 4.740 0.000 0.000 0.290 43 N C -0.197 174.761 175.510 -0.919 0.000 1.063 43 N CA 0.467 53.121 53.050 -0.661 0.000 0.883 43 N CB 2.279 40.588 38.487 -0.296 0.000 1.465 43 N HN 0.892 nan 8.380 nan 0.000 0.493 44 A N 3.125 125.419 122.820 -0.877 0.000 1.969 44 A HA -0.172 4.148 4.320 0.000 0.000 0.218 44 A C 1.838 179.299 177.584 -0.206 0.000 1.169 44 A CA 1.534 53.281 52.037 -0.483 0.000 0.635 44 A CB -0.316 18.588 19.000 -0.160 0.000 0.810 44 A HN 0.761 nan 8.150 nan 0.000 0.445 45 Q N 0.117 119.810 119.800 -0.179 0.000 2.079 45 Q HA -0.129 4.211 4.340 0.000 0.000 0.200 45 Q C 1.882 177.840 176.000 -0.070 0.000 0.974 45 Q CA 2.534 58.281 55.803 -0.094 0.000 0.840 45 Q CB -0.378 28.309 28.738 -0.084 0.000 0.898 45 Q HN 0.674 nan 8.270 nan 0.000 0.430 46 T N -3.500 110.998 114.554 -0.094 0.000 3.086 46 T HA 0.129 4.479 4.350 0.000 0.000 0.250 46 T C 0.276 174.966 174.700 -0.016 0.000 1.074 46 T CA 0.432 62.508 62.100 -0.039 0.000 0.988 46 T CB 0.053 68.901 68.868 -0.034 0.000 0.988 46 T HN 0.383 nan 8.240 nan 0.000 0.530 47 D N 0.657 121.020 120.400 -0.061 0.000 2.751 47 D HA -0.145 4.495 4.640 0.000 0.000 0.233 47 D C -0.610 175.728 176.300 0.063 0.000 1.149 47 D CA 0.203 54.215 54.000 0.019 0.000 0.682 47 D CB -1.587 39.270 40.800 0.097 0.000 1.068 47 D HN 0.438 nan 8.370 nan 0.000 0.429 48 I N 1.309 121.884 120.570 0.007 0.000 2.471 48 I HA 0.152 4.323 4.170 0.000 0.000 0.286 48 I C 0.805 176.998 176.117 0.126 0.000 1.079 48 I CA 0.307 61.656 61.300 0.080 0.000 1.398 48 I CB 0.411 38.454 38.000 0.072 0.000 1.403 48 I HN 0.140 nan 8.210 nan 0.000 0.530 49 N N 4.692 123.477 118.700 0.141 0.000 2.284 49 N HA 0.732 5.473 4.740 0.000 0.000 0.300 49 N C -0.118 175.366 175.510 -0.043 0.000 1.047 49 N CA -0.377 52.685 53.050 0.020 0.000 0.821 49 N CB 3.043 41.510 38.487 -0.032 0.000 1.337 49 N HN 0.808 nan 8.380 nan 0.000 0.482 50 G N 0.637 109.259 108.800 -0.296 0.000 2.606 50 G HA2 0.568 4.528 3.960 0.000 0.000 0.300 50 G HA3 0.568 4.528 3.960 0.000 0.000 0.300 50 G C -2.091 172.515 174.900 -0.490 0.000 1.360 50 G CA -0.567 44.362 45.100 -0.285 0.000 0.783 50 G HN 0.384 nan 8.290 nan 0.000 0.484 51 W N -0.528 120.657 121.300 -0.191 0.000 3.083 51 W HA 0.496 5.156 4.660 0.000 0.000 0.333 51 W C -1.100 175.324 176.519 -0.158 0.000 1.217 51 W CA -0.710 56.557 57.345 -0.131 0.000 1.170 51 W CB 2.031 31.436 29.460 -0.091 0.000 1.437 51 W HN 0.228 nan 8.180 nan 0.000 0.557 52 I N 3.368 124.024 120.570 0.143 0.000 2.353 52 I HA 0.462 4.632 4.170 0.000 0.000 0.293 52 I C -0.058 176.107 176.117 0.079 0.000 0.992 52 I CA -0.815 60.526 61.300 0.068 0.000 1.268 52 I CB 0.679 38.705 38.000 0.042 0.000 1.387 52 I HN 0.169 nan 8.210 nan 0.000 0.478 53 L N 5.805 127.042 121.223 0.023 0.000 2.350 53 L HA 0.648 4.988 4.340 0.000 0.000 0.260 53 L C -0.163 176.687 176.870 -0.033 0.000 1.015 53 L CA -0.864 53.967 54.840 -0.015 0.000 0.821 53 L CB 2.749 44.778 42.059 -0.051 0.000 1.370 53 L HN 0.505 nan 8.230 nan 0.000 0.416 54 R N 0.701 121.167 120.500 -0.057 0.000 2.574 54 R HA 0.328 4.668 4.340 0.000 0.000 0.288 54 R C -1.859 174.405 176.300 -0.061 0.000 1.004 54 R CA -0.581 55.479 56.100 -0.067 0.000 0.895 54 R CB 1.872 32.070 30.300 -0.171 0.000 1.191 54 R HN 0.582 nan 8.270 nan 0.000 0.444 55 D N 2.684 123.056 120.400 -0.047 0.000 2.453 55 D HA 0.135 4.775 4.640 0.000 0.000 0.238 55 D C -0.175 176.068 176.300 -0.095 0.000 1.088 55 D CA -0.295 53.658 54.000 -0.078 0.000 0.854 55 D CB 1.501 42.235 40.800 -0.110 0.000 1.076 55 D HN 0.503 nan 8.370 nan 0.000 0.533 56 D N 1.895 122.271 120.400 -0.040 0.000 2.234 56 D HA -0.077 4.564 4.640 0.000 0.000 0.205 56 D C 1.430 177.664 176.300 -0.110 0.000 0.962 56 D CA 0.863 54.863 54.000 -0.000 0.000 0.855 56 D CB 0.498 41.346 40.800 0.080 0.000 0.951 56 D HN 0.412 nan 8.370 nan 0.000 0.500 57 T N 0.229 114.721 114.554 -0.104 0.000 2.770 57 T HA -0.100 4.251 4.350 0.000 0.000 0.263 57 T C 2.040 176.652 174.700 -0.147 0.000 1.039 57 T CA 1.515 63.555 62.100 -0.101 0.000 1.142 57 T CB -0.058 68.764 68.868 -0.077 0.000 0.868 57 T HN 0.181 nan 8.240 nan 0.000 0.435 58 S N 0.326 115.918 115.700 -0.180 0.000 2.575 58 S HA 0.206 4.676 4.470 0.000 0.000 0.215 58 S C 0.468 174.890 174.600 -0.296 0.000 0.966 58 S CA -0.237 57.849 58.200 -0.190 0.000 0.911 58 S CB -0.390 62.718 63.200 -0.153 0.000 0.780 58 S HN 0.435 nan 8.310 nan 0.000 0.514 59 K N 0.992 121.078 120.400 -0.522 0.000 3.653 59 K HA -0.150 4.170 4.320 0.000 0.000 0.275 59 K C -0.913 175.254 176.600 -0.723 0.000 0.962 59 K CA 0.719 56.326 56.287 -1.135 0.000 0.773 59 K CB -1.511 30.503 32.500 -0.810 0.000 1.463 59 K HN 0.676 nan 8.250 nan 0.000 0.450 60 E N 0.325 120.292 120.200 -0.387 0.000 2.314 60 E HA 0.420 4.771 4.350 0.000 0.000 0.272 60 E C -0.617 176.042 176.600 0.099 0.000 0.884 60 E CA -0.857 55.511 56.400 -0.053 0.000 0.753 60 E CB 1.767 31.428 29.700 -0.064 0.000 1.213 60 E HN 0.159 nan 8.360 nan 0.000 0.432 61 I N 3.922 124.565 120.570 0.121 0.000 2.321 61 I HA 0.346 4.516 4.170 0.000 0.000 0.291 61 I C -0.463 175.672 176.117 0.031 0.000 0.998 61 I CA -0.376 60.962 61.300 0.063 0.000 1.227 61 I CB 0.852 38.882 38.000 0.050 0.000 1.368 61 I HN 0.296 nan 8.210 nan 0.000 0.466 62 I N 5.659 126.234 120.570 0.008 0.000 2.378 62 I HA 0.299 4.469 4.170 0.000 0.000 0.291 62 I C -0.174 175.941 176.117 -0.004 0.000 0.992 62 I CA -0.311 60.992 61.300 0.005 0.000 1.154 62 I CB 1.719 39.703 38.000 -0.027 0.000 1.315 62 I HN 0.456 nan 8.210 nan 0.000 0.448 63 T N 5.984 120.536 114.554 -0.003 0.000 2.749 63 T HA 0.391 4.742 4.350 0.000 0.000 0.287 63 T C -0.524 174.102 174.700 -0.123 0.000 0.970 63 T CA -0.389 61.663 62.100 -0.080 0.000 0.980 63 T CB 1.637 70.470 68.868 -0.059 0.000 0.924 63 T HN 0.311 nan 8.240 nan 0.000 0.456 64 V N 5.186 124.991 119.914 -0.183 0.000 2.604 64 V HA 0.724 4.844 4.120 0.000 0.000 0.305 64 V C -1.575 174.363 176.094 -0.260 0.000 1.043 64 V CA -0.955 61.285 62.300 -0.100 0.000 0.888 64 V CB 1.034 32.869 31.823 0.020 0.000 0.995 64 V HN 0.804 nan 8.190 nan 0.000 0.429 65 F N 5.571 125.584 119.950 0.105 0.000 2.436 65 F HA 0.603 5.130 4.527 0.000 0.000 0.340 65 F C 0.546 176.353 175.800 0.010 0.000 1.113 65 F CA -0.554 57.486 58.000 0.066 0.000 1.022 65 F CB 1.445 40.471 39.000 0.042 0.000 1.128 65 F HN 0.416 nan 8.300 nan 0.000 0.466 66 R N 1.520 122.104 120.500 0.141 0.000 2.543 66 R HA 0.378 4.718 4.340 0.000 0.000 0.277 66 R C 0.623 176.848 176.300 -0.125 0.000 1.074 66 R CA -0.018 55.998 56.100 -0.141 0.000 1.076 66 R CB 0.526 30.759 30.300 -0.112 0.000 0.993 66 R HN 0.918 nan 8.270 nan 0.000 0.459 67 G N 1.283 109.893 108.800 -0.318 0.000 2.485 67 G HA2 0.008 3.969 3.960 0.000 0.000 0.260 67 G HA3 0.008 3.969 3.960 0.000 0.000 0.260 67 G C -0.690 174.350 174.900 0.234 0.000 1.459 67 G CA -0.493 44.656 45.100 0.082 0.000 1.060 67 G HN 0.570 nan 8.290 nan 0.000 0.546 68 T N 0.047 114.838 114.554 0.395 0.000 2.817 68 T HA 0.427 4.777 4.350 0.000 0.000 0.295 68 T C 0.950 175.891 174.700 0.401 0.000 0.958 68 T CA 0.829 63.131 62.100 0.336 0.000 1.157 68 T CB 0.986 70.025 68.868 0.284 0.000 0.898 68 T HN 0.740 nan 8.240 nan 0.000 0.536 69 G N 1.852 110.831 108.800 0.298 0.000 4.299 69 G HA2 0.461 4.421 3.960 0.000 0.000 0.290 69 G HA3 0.461 4.421 3.960 0.000 0.000 0.290 69 G C -0.041 174.972 174.900 0.189 0.000 1.019 69 G CA -0.163 45.102 45.100 0.277 0.000 0.790 69 G HN 0.870 nan 8.290 nan 0.000 0.452 70 S N -1.472 114.327 115.700 0.165 0.000 2.578 70 S HA 0.334 4.804 4.470 0.000 0.000 0.272 70 S C -0.434 174.234 174.600 0.114 0.000 1.145 70 S CA -0.522 57.754 58.200 0.128 0.000 0.835 70 S CB 1.501 64.774 63.200 0.121 0.000 1.104 70 S HN -0.177 nan 8.310 nan 0.000 0.458 71 D N 1.677 122.132 120.400 0.090 0.000 2.178 71 D HA -0.002 4.639 4.640 0.000 0.000 0.201 71 D C 1.754 178.098 176.300 0.073 0.000 0.980 71 D CA 1.867 55.913 54.000 0.076 0.000 0.842 71 D CB -0.578 40.257 40.800 0.059 0.000 0.948 71 D HN 0.682 nan 8.370 nan 0.000 0.472 72 T N 0.575 115.173 114.554 0.073 0.000 2.684 72 T HA -0.160 4.191 4.350 0.000 0.000 0.267 72 T C 1.669 176.419 174.700 0.084 0.000 1.036 72 T CA 1.285 63.425 62.100 0.066 0.000 1.148 72 T CB -0.426 68.478 68.868 0.060 0.000 0.863 72 T HN 0.304 nan 8.240 nan 0.000 0.436 73 N N 0.624 119.389 118.700 0.109 0.000 2.166 73 N HA -0.060 4.680 4.740 0.000 0.000 0.186 73 N C 1.762 177.360 175.510 0.147 0.000 1.019 73 N CA 0.616 53.749 53.050 0.139 0.000 0.856 73 N CB -0.217 38.370 38.487 0.167 0.000 0.993 73 N HN 0.131 nan 8.380 nan 0.000 0.426 74 L N 1.869 123.169 121.223 0.127 0.000 2.083 74 L HA -0.194 4.146 4.340 0.000 0.000 0.209 74 L C 2.453 179.374 176.870 0.085 0.000 1.083 74 L CA 1.561 56.471 54.840 0.116 0.000 0.752 74 L CB -0.628 41.489 42.059 0.096 0.000 0.899 74 L HN 0.185 nan 8.230 nan 0.000 0.433 75 Q N -0.658 119.182 119.800 0.066 0.000 2.030 75 Q HA -0.236 4.104 4.340 0.000 0.000 0.204 75 Q C 2.214 178.242 176.000 0.048 0.000 0.986 75 Q CA 2.432 58.259 55.803 0.040 0.000 0.843 75 Q CB -0.279 28.479 28.738 0.033 0.000 0.904 75 Q HN 0.616 nan 8.270 nan 0.000 0.420 76 L N 0.622 121.892 121.223 0.079 0.000 2.012 76 L HA -0.226 4.114 4.340 0.000 0.000 0.210 76 L C 2.278 179.179 176.870 0.053 0.000 1.073 76 L CA 1.303 56.194 54.840 0.084 0.000 0.748 76 L CB -0.667 41.481 42.059 0.149 0.000 0.891 76 L HN 0.300 nan 8.230 nan 0.000 0.431 77 D N -0.177 120.302 120.400 0.131 0.000 2.190 77 D HA -0.160 4.481 4.640 0.000 0.000 0.200 77 D C 1.931 178.356 176.300 0.208 0.000 0.992 77 D CA 2.011 56.113 54.000 0.171 0.000 0.854 77 D CB 0.008 40.955 40.800 0.243 0.000 0.936 77 D HN 0.429 nan 8.370 nan 0.000 0.462 78 T N -2.389 112.218 114.554 0.089 0.000 3.145 78 T HA 0.054 4.404 4.350 0.000 0.000 0.255 78 T C 0.452 175.019 174.700 -0.220 0.000 1.039 78 T CA -0.596 61.455 62.100 -0.082 0.000 0.928 78 T CB -0.020 68.779 68.868 -0.115 0.000 1.029 78 T HN -0.193 nan 8.240 nan 0.000 0.554 79 N N 1.224 119.876 118.700 -0.080 0.000 2.500 79 N HA 0.136 4.877 4.740 0.000 0.000 0.236 79 N C -0.580 174.803 175.510 -0.212 0.000 1.022 79 N CA -0.848 52.120 53.050 -0.137 0.000 0.935 79 N CB 0.191 38.633 38.487 -0.076 0.000 1.147 79 N HN 0.155 nan 8.380 nan 0.000 0.512 80 Y N 1.020 121.107 120.300 -0.354 0.000 2.470 80 Y HA 0.189 4.739 4.550 0.001 0.000 0.284 80 Y C 0.643 176.449 175.900 -0.157 0.000 1.188 80 Y CA -0.442 57.416 58.100 -0.403 0.000 1.269 80 Y CB -0.794 37.504 38.460 -0.270 0.000 1.094 80 Y HN 0.242 nan 8.280 nan 0.000 0.518 81 T N 2.897 117.447 114.554 -0.007 0.000 2.817 81 T HA 0.137 4.487 4.350 0.000 0.000 0.295 81 T C 0.577 175.272 174.700 -0.010 0.000 0.958 81 T CA -0.059 62.044 62.100 0.005 0.000 1.157 81 T CB 0.215 69.072 68.868 -0.019 0.000 0.898 81 T HN 0.062 nan 8.240 nan 0.000 0.536 82 L N 3.349 124.556 121.223 -0.027 0.000 2.453 82 L HA 0.353 4.694 4.340 0.000 0.000 0.272 82 L C 0.956 177.747 176.870 -0.133 0.000 1.182 82 L CA 0.124 54.881 54.840 -0.137 0.000 0.858 82 L CB 0.743 42.654 42.059 -0.248 0.000 1.120 82 L HN 0.581 nan 8.230 nan 0.000 0.474 83 T N 3.828 118.271 114.554 -0.185 0.000 2.933 83 T HA 0.430 4.780 4.350 0.000 0.000 0.305 83 T C -2.671 171.848 174.700 -0.302 0.000 1.092 83 T CA -1.518 60.450 62.100 -0.220 0.000 1.008 83 T CB 1.998 70.735 68.868 -0.217 0.000 1.102 83 T HN 0.165 nan 8.240 nan 0.000 0.469 84 P HA 0.136 nan 4.420 nan 0.000 0.265 84 P C -0.810 176.330 177.300 -0.267 0.000 1.193 84 P CA -0.182 62.804 63.100 -0.189 0.000 0.765 84 P CB 0.106 31.738 31.700 -0.114 0.000 0.823 85 F N 3.848 123.608 119.950 -0.316 0.000 2.661 85 F HA 0.099 4.626 4.527 0.000 0.000 0.356 85 F C 0.754 176.549 175.800 -0.009 0.000 1.244 85 F CA -0.155 57.709 58.000 -0.226 0.000 1.290 85 F CB -0.733 38.157 39.000 -0.184 0.000 1.677 85 F HN 0.218 nan 8.300 nan 0.000 0.649 86 D N 0.345 120.731 120.400 -0.023 0.000 2.312 86 D HA -0.134 4.506 4.640 0.000 0.000 0.211 86 D C 2.404 178.683 176.300 -0.035 0.000 0.964 86 D CA 1.408 55.405 54.000 -0.004 0.000 0.877 86 D CB -0.003 40.830 40.800 0.054 0.000 0.924 86 D HN 0.505 nan 8.370 nan 0.000 0.515 87 T N -1.331 113.183 114.554 -0.067 0.000 2.962 87 T HA -0.118 4.233 4.350 0.000 0.000 0.270 87 T C 0.952 175.540 174.700 -0.187 0.000 1.088 87 T CA 0.346 62.387 62.100 -0.098 0.000 1.127 87 T CB 0.082 68.973 68.868 0.038 0.000 0.883 87 T HN -0.025 nan 8.240 nan 0.000 0.493 88 L N 2.917 123.918 121.223 -0.370 0.000 2.495 88 L HA 0.461 4.801 4.340 0.000 0.000 0.248 88 L C -2.067 174.729 176.870 -0.123 0.000 1.229 88 L CA -2.371 52.331 54.840 -0.229 0.000 0.942 88 L CB 1.706 43.599 42.059 -0.276 0.000 1.242 88 L HN -0.179 nan 8.230 nan 0.000 0.484 89 P HA -0.178 nan 4.420 nan 0.000 0.222 89 P C 1.065 178.362 177.300 -0.005 0.000 1.147 89 P CA 1.008 64.092 63.100 -0.027 0.000 0.790 89 P CB 0.382 32.074 31.700 -0.013 0.000 0.780 90 Q N -1.023 118.780 119.800 0.005 0.000 2.197 90 Q HA -0.153 4.188 4.340 0.000 0.000 0.207 90 Q C 0.940 176.961 176.000 0.036 0.000 0.984 90 Q CA 0.793 56.627 55.803 0.052 0.000 0.869 90 Q CB -0.660 28.147 28.738 0.115 0.000 0.906 90 Q HN 0.195 nan 8.270 nan 0.000 0.426 91 C N 2.640 121.869 119.300 -0.117 0.000 2.551 91 C HA 0.129 4.589 4.460 0.000 0.000 0.378 91 C C 0.217 175.211 174.990 0.006 0.000 1.101 91 C CA -1.040 57.853 59.018 -0.208 0.000 1.360 91 C CB -2.120 25.454 27.740 -0.277 0.000 1.895 91 C HN 0.249 nan 8.230 nan 0.000 0.540 92 N N 3.529 122.269 118.700 0.067 0.000 2.452 92 N HA 0.101 4.841 4.740 0.000 0.000 0.266 92 N C 0.610 176.153 175.510 0.055 0.000 1.175 92 N CA 0.910 53.995 53.050 0.059 0.000 0.945 92 N CB 0.327 38.855 38.487 0.069 0.000 1.063 92 N HN 0.683 nan 8.380 nan 0.000 0.472 93 D N 0.870 121.289 120.400 0.032 0.000 3.079 93 D HA -0.203 4.437 4.640 0.000 0.000 0.214 93 D C -0.593 175.718 176.300 0.019 0.000 1.145 93 D CA 0.558 54.569 54.000 0.017 0.000 0.958 93 D CB -1.857 38.952 40.800 0.016 0.000 1.117 93 D HN 0.419 nan 8.370 nan 0.000 0.416 94 C N 1.495 120.823 119.300 0.046 0.000 2.593 94 C HA 0.369 4.829 4.460 0.000 0.000 0.409 94 C C 0.980 175.954 174.990 -0.027 0.000 1.304 94 C CA -0.237 58.820 59.018 0.066 0.000 2.007 94 C CB 0.300 28.143 27.740 0.171 0.000 2.614 94 C HN 0.084 nan 8.230 nan 0.000 0.585 95 E N 0.969 121.097 120.200 -0.119 0.000 2.317 95 E HA 0.674 5.024 4.350 0.000 0.000 0.270 95 E C -1.007 175.364 176.600 -0.381 0.000 0.885 95 E CA -0.603 55.659 56.400 -0.230 0.000 0.760 95 E CB 2.135 31.706 29.700 -0.216 0.000 1.227 95 E HN 0.580 nan 8.360 nan 0.000 0.434 96 V N -1.373 118.294 119.914 -0.413 0.000 3.074 96 V HA 0.429 4.549 4.120 0.000 0.000 0.314 96 V C -0.231 175.802 176.094 -0.102 0.000 1.117 96 V CA -1.085 60.960 62.300 -0.425 0.000 1.014 96 V CB 1.510 32.933 31.823 -0.667 0.000 1.057 96 V HN 0.855 nan 8.190 nan 0.000 0.438 97 H N 1.292 120.372 119.070 0.016 0.000 3.167 97 H HA 0.242 4.798 4.556 0.000 0.000 0.306 97 H C 1.340 176.711 175.328 0.072 0.000 0.965 97 H CA 1.213 57.359 56.048 0.164 0.000 1.408 97 H CB 1.297 31.172 29.762 0.189 0.000 1.406 97 H HN 1.031 nan 8.280 nan 0.000 0.576 98 G N 3.178 111.962 108.800 -0.027 0.000 2.408 98 G HA2 -0.214 3.746 3.960 0.000 0.000 0.217 98 G HA3 -0.214 3.746 3.960 0.000 0.000 0.217 98 G C 1.690 176.690 174.900 0.168 0.000 1.150 98 G CA 0.401 45.543 45.100 0.071 0.000 0.776 98 G HN 0.765 nan 8.290 nan 0.000 0.542 99 G N 0.093 108.958 108.800 0.108 0.000 2.404 99 G HA2 -0.163 3.797 3.960 0.000 0.000 0.215 99 G HA3 -0.163 3.797 3.960 0.000 0.000 0.215 99 G C 1.582 176.600 174.900 0.196 0.000 1.174 99 G CA 0.767 45.937 45.100 0.116 0.000 0.780 99 G HN 0.533 nan 8.290 nan 0.000 0.537 100 Y N -1.376 119.164 120.300 0.399 0.000 2.352 100 Y HA -0.065 4.485 4.550 0.000 0.000 0.292 100 Y C 2.501 178.541 175.900 0.233 0.000 1.136 100 Y CA 0.711 58.900 58.100 0.149 0.000 1.227 100 Y CB -0.217 38.202 38.460 -0.067 0.000 0.991 100 Y HN 0.237 nan 8.280 nan 0.000 0.545 101 Y N 0.760 121.232 120.300 0.287 0.000 2.200 101 Y HA -0.224 4.326 4.550 0.001 0.000 0.290 101 Y C 2.041 178.095 175.900 0.256 0.000 1.137 101 Y CA 1.089 59.369 58.100 0.301 0.000 1.163 101 Y CB -0.516 38.079 38.460 0.226 0.000 0.988 101 Y HN 0.028 nan 8.280 nan 0.000 0.518 102 I N -0.296 120.387 120.570 0.188 0.000 2.179 102 I HA -0.282 3.889 4.170 0.000 0.000 0.242 102 I C 2.704 178.825 176.117 0.006 0.000 1.088 102 I CA 1.486 62.809 61.300 0.038 0.000 1.357 102 I CB -1.068 36.974 38.000 0.071 0.000 1.051 102 I HN 0.339 nan 8.210 nan 0.000 0.409 103 G N 0.628 109.486 108.800 0.097 0.000 2.476 103 G HA2 -0.304 3.656 3.960 0.000 0.000 0.218 103 G HA3 -0.304 3.656 3.960 0.000 0.000 0.218 103 G C 1.537 176.476 174.900 0.064 0.000 1.164 103 G CA 0.721 45.870 45.100 0.083 0.000 0.768 103 G HN 0.629 nan 8.290 nan 0.000 0.560 104 W N 2.177 123.421 121.300 -0.093 0.000 2.355 104 W HA -0.148 4.512 4.660 0.001 0.000 0.309 104 W C 2.419 178.844 176.519 -0.156 0.000 1.206 104 W CA 1.642 58.919 57.345 -0.114 0.000 1.284 104 W CB -0.129 29.309 29.460 -0.036 0.000 1.145 104 W HN 0.350 nan 8.180 nan 0.000 0.502 105 I N 1.048 121.279 120.570 -0.565 0.000 2.493 105 I HA -0.202 3.968 4.170 0.000 0.000 0.254 105 I C 2.370 178.215 176.117 -0.453 0.000 1.160 105 I CA 1.937 62.813 61.300 -0.706 0.000 1.445 105 I CB -1.072 36.560 38.000 -0.613 0.000 1.086 105 I HN -0.016 nan 8.210 nan 0.000 0.433 106 S N 1.640 117.165 115.700 -0.291 0.000 2.515 106 S HA -0.040 4.430 4.470 0.000 0.000 0.231 106 S C 1.581 176.064 174.600 -0.194 0.000 0.987 106 S CA 0.839 58.918 58.200 -0.202 0.000 0.936 106 S CB -0.426 62.695 63.200 -0.133 0.000 0.766 106 S HN 0.603 nan 8.310 nan 0.000 0.528 107 V N -2.521 117.254 119.914 -0.230 0.000 3.382 107 V HA 0.322 4.443 4.120 0.000 0.000 0.296 107 V C 1.995 177.935 176.094 -0.258 0.000 1.529 107 V CA 0.327 62.534 62.300 -0.155 0.000 1.048 107 V CB -0.577 31.262 31.823 0.025 0.000 0.878 107 V HN 0.416 nan 8.190 nan 0.000 0.442 108 Q N 1.419 120.848 119.800 -0.618 0.000 2.062 108 Q HA -0.309 4.031 4.340 0.000 0.000 0.209 108 Q C 1.759 177.559 176.000 -0.335 0.000 0.996 108 Q CA 2.891 58.160 55.803 -0.889 0.000 0.859 108 Q CB -0.163 27.764 28.738 -1.352 0.000 0.920 108 Q HN 0.671 nan 8.270 nan 0.000 0.415 109 D N -0.097 120.151 120.400 -0.253 0.000 2.144 109 D HA -0.178 4.463 4.640 0.000 0.000 0.200 109 D C 1.840 178.107 176.300 -0.055 0.000 0.978 109 D CA 1.176 55.104 54.000 -0.119 0.000 0.833 109 D CB -0.276 40.458 40.800 -0.110 0.000 0.961 109 D HN 0.448 nan 8.370 nan 0.000 0.470 110 Q N 0.633 120.397 119.800 -0.061 0.000 2.050 110 Q HA -0.132 4.208 4.340 0.000 0.000 0.202 110 Q C 2.101 178.118 176.000 0.028 0.000 0.980 110 Q CA 1.266 57.059 55.803 -0.016 0.000 0.840 110 Q CB 0.100 28.823 28.738 -0.025 0.000 0.898 110 Q HN 0.080 nan 8.270 nan 0.000 0.424 111 V N 1.274 121.223 119.914 0.058 0.000 2.295 111 V HA -0.259 3.861 4.120 0.000 0.000 0.246 111 V C 2.077 178.259 176.094 0.146 0.000 1.049 111 V CA 2.244 64.627 62.300 0.139 0.000 1.024 111 V CB -0.628 31.373 31.823 0.297 0.000 0.648 111 V HN 0.414 nan 8.190 nan 0.000 0.447 112 E N 0.051 120.337 120.200 0.144 0.000 2.110 112 E HA -0.183 4.167 4.350 0.000 0.000 0.193 112 E C 2.429 179.108 176.600 0.131 0.000 0.988 112 E CA 1.594 58.098 56.400 0.172 0.000 0.804 112 E CB -0.193 29.600 29.700 0.156 0.000 0.745 112 E HN 0.517 nan 8.360 nan 0.000 0.458 113 S N 0.776 116.525 115.700 0.082 0.000 2.368 113 S HA -0.081 4.390 4.470 0.000 0.000 0.224 113 S C 2.008 176.649 174.600 0.069 0.000 1.029 113 S CA 0.701 58.941 58.200 0.067 0.000 0.988 113 S CB -0.101 63.121 63.200 0.038 0.000 0.838 113 S HN 0.175 nan 8.310 nan 0.000 0.462 114 L N 0.865 122.126 121.223 0.063 0.000 2.093 114 L HA -0.060 4.280 4.340 0.000 0.000 0.208 114 L C 2.305 179.212 176.870 0.061 0.000 1.085 114 L CA 0.787 55.660 54.840 0.055 0.000 0.755 114 L CB -0.596 41.489 42.059 0.044 0.000 0.904 114 L HN 0.193 nan 8.230 nan 0.000 0.435 115 V N 0.081 120.038 119.914 0.071 0.000 2.307 115 V HA -0.290 3.830 4.120 0.000 0.000 0.245 115 V C 2.564 178.692 176.094 0.057 0.000 1.045 115 V CA 1.844 64.169 62.300 0.041 0.000 1.024 115 V CB -0.486 31.355 31.823 0.030 0.000 0.651 115 V HN 0.439 nan 8.190 nan 0.000 0.449 116 K N -0.286 120.195 120.400 0.134 0.000 2.063 116 K HA -0.278 4.042 4.320 0.000 0.000 0.208 116 K C 2.340 179.007 176.600 0.113 0.000 1.048 116 K CA 1.792 58.188 56.287 0.181 0.000 0.928 116 K CB -0.221 32.384 32.500 0.175 0.000 0.713 116 K HN 0.378 nan 8.250 nan 0.000 0.442 117 Q N 0.547 120.396 119.800 0.081 0.000 2.020 117 Q HA -0.203 4.137 4.340 0.000 0.000 0.202 117 Q C 2.045 178.084 176.000 0.064 0.000 0.982 117 Q CA 1.703 57.542 55.803 0.060 0.000 0.838 117 Q CB -0.049 28.720 28.738 0.052 0.000 0.899 117 Q HN 0.437 nan 8.270 nan 0.000 0.423 118 Q N -0.440 119.410 119.800 0.082 0.000 2.123 118 Q HA -0.028 4.312 4.340 0.000 0.000 0.199 118 Q C 1.979 178.057 176.000 0.130 0.000 0.966 118 Q CA 1.231 57.115 55.803 0.135 0.000 0.845 118 Q CB -0.320 28.480 28.738 0.103 0.000 0.907 118 Q HN 0.435 nan 8.270 nan 0.000 0.439 119 A N 0.779 123.641 122.820 0.070 0.000 1.908 119 A HA -0.204 4.116 4.320 0.000 0.000 0.218 119 A C 2.356 179.987 177.584 0.078 0.000 1.181 119 A CA 2.047 54.123 52.037 0.065 0.000 0.627 119 A CB -0.755 18.266 19.000 0.035 0.000 0.818 119 A HN 0.376 nan 8.150 nan 0.000 0.445 120 S N -1.050 114.691 115.700 0.068 0.000 2.382 120 S HA -0.256 4.215 4.470 0.000 0.000 0.228 120 S C 2.175 176.738 174.600 -0.063 0.000 1.027 120 S CA 1.833 60.048 58.200 0.025 0.000 0.991 120 S CB -0.311 62.904 63.200 0.025 0.000 0.823 120 S HN 0.694 nan 8.310 nan 0.000 0.469 121 Q N -1.294 118.432 119.800 -0.123 0.000 2.269 121 Q HA 0.047 4.388 4.340 0.000 0.000 0.201 121 Q C -0.479 175.093 176.000 -0.713 0.000 0.946 121 Q CA 0.780 56.351 55.803 -0.387 0.000 0.877 121 Q CB 0.185 28.674 28.738 -0.415 0.000 0.963 121 Q HN 0.743 nan 8.270 nan 0.000 0.472 122 Y N -0.300 119.872 120.300 -0.212 0.000 2.511 122 Y HA 0.306 4.856 4.550 0.000 0.000 0.356 122 Y C -1.964 173.821 175.900 -0.192 0.000 1.002 122 Y CA -2.127 55.732 58.100 -0.402 0.000 1.127 122 Y CB 1.292 39.169 38.460 -0.971 0.000 1.137 122 Y HN 0.160 nan 8.280 nan 0.000 0.652 123 P HA -0.142 nan 4.420 nan 0.000 0.225 123 P C 0.568 177.957 177.300 0.147 0.000 1.148 123 P CA 1.452 64.602 63.100 0.084 0.000 0.779 123 P CB 0.417 32.148 31.700 0.051 0.000 0.780 124 D N -2.424 118.099 120.400 0.205 0.000 2.349 124 D HA -0.089 4.551 4.640 0.000 0.000 0.215 124 D C 0.383 176.888 176.300 0.342 0.000 1.016 124 D CA 0.041 54.191 54.000 0.250 0.000 0.870 124 D CB -0.802 40.141 40.800 0.237 0.000 0.917 124 D HN 0.105 nan 8.370 nan 0.000 0.524 125 Y N 1.716 122.070 120.300 0.090 0.000 2.346 125 Y HA 0.453 5.003 4.550 0.000 0.000 0.330 125 Y C 1.088 177.015 175.900 0.045 0.000 1.178 125 Y CA -1.873 56.262 58.100 0.058 0.000 1.331 125 Y CB 0.617 39.106 38.460 0.048 0.000 1.253 125 Y HN -0.045 nan 8.280 nan 0.000 0.529 126 A N 4.002 126.903 122.820 0.135 0.000 2.366 126 A HA 0.512 4.832 4.320 0.000 0.000 0.249 126 A C -0.559 177.083 177.584 0.096 0.000 1.084 126 A CA -0.544 51.554 52.037 0.103 0.000 0.794 126 A CB 0.056 19.104 19.000 0.079 0.000 1.034 126 A HN 0.761 nan 8.150 nan 0.000 0.491 127 L N 1.507 122.775 121.223 0.074 0.000 2.287 127 L HA 0.441 4.781 4.340 0.000 0.000 0.287 127 L C -0.184 176.751 176.870 0.108 0.000 1.022 127 L CA -0.205 54.663 54.840 0.046 0.000 0.814 127 L CB 1.620 43.653 42.059 -0.043 0.000 1.217 127 L HN 0.698 nan 8.230 nan 0.000 0.420 128 T N 2.507 117.129 114.554 0.113 0.000 2.841 128 T HA 0.620 4.971 4.350 0.000 0.000 0.283 128 T C -0.402 174.389 174.700 0.152 0.000 1.000 128 T CA -0.447 61.758 62.100 0.175 0.000 0.977 128 T CB 2.356 71.329 68.868 0.176 0.000 0.979 128 T HN 0.197 nan 8.240 nan 0.000 0.446 129 V N 2.100 122.125 119.914 0.185 0.000 2.588 129 V HA 0.849 4.969 4.120 0.000 0.000 0.304 129 V C 0.061 176.273 176.094 0.198 0.000 1.042 129 V CA -0.655 61.745 62.300 0.167 0.000 0.877 129 V CB 1.881 33.803 31.823 0.166 0.000 0.996 129 V HN 0.957 nan 8.190 nan 0.000 0.425 130 T N 1.927 116.601 114.554 0.199 0.000 2.843 130 T HA 0.898 5.248 4.350 0.000 0.000 0.302 130 T C -0.424 174.427 174.700 0.253 0.000 1.232 130 T CA 0.255 62.497 62.100 0.237 0.000 1.009 130 T CB 2.000 71.016 68.868 0.245 0.000 1.254 130 T HN 1.468 nan 8.240 nan 0.000 0.504 131 G N 1.231 110.202 108.800 0.285 0.000 2.356 131 G HA2 0.409 4.369 3.960 0.000 0.000 0.294 131 G HA3 0.409 4.369 3.960 0.000 0.000 0.294 131 G C -2.082 173.010 174.900 0.319 0.000 1.423 131 G CA -0.667 44.592 45.100 0.265 0.000 0.806 131 G HN 0.921 nan 8.290 nan 0.000 0.527 132 H N 0.327 119.482 119.070 0.142 0.000 2.495 132 H HA 0.684 5.240 4.556 0.000 0.000 0.348 132 H C 0.741 176.152 175.328 0.138 0.000 1.113 132 H CA 0.694 56.818 56.048 0.127 0.000 1.195 132 H CB 1.894 31.726 29.762 0.116 0.000 1.521 132 H HN 1.177 nan 8.280 nan 0.000 0.509 133 S N 2.603 118.064 115.700 -0.397 0.000 4.064 133 S HA -0.325 4.146 4.470 0.000 0.000 0.625 133 S C 1.663 176.193 174.600 -0.117 0.000 2.010 133 S CA 1.341 59.443 58.200 -0.165 0.000 4.186 133 S CB -1.414 61.742 63.200 -0.073 0.000 0.211 133 S HN 0.750 nan 8.310 nan 0.000 0.605 134 L N 1.884 123.081 121.223 -0.042 0.000 2.081 134 L HA 0.032 4.372 4.340 0.000 0.000 0.212 134 L C 2.318 179.026 176.870 -0.271 0.000 1.080 134 L CA 2.587 57.294 54.840 -0.222 0.000 0.754 134 L CB -1.029 41.084 42.059 0.090 0.000 0.893 134 L HN 0.710 nan 8.230 nan 0.000 0.433 135 G N -1.142 107.618 108.800 -0.066 0.000 2.422 135 G HA2 -0.222 3.738 3.960 0.000 0.000 0.218 135 G HA3 -0.222 3.738 3.960 0.000 0.000 0.218 135 G C 1.596 176.489 174.900 -0.011 0.000 1.140 135 G CA 0.635 45.748 45.100 0.022 0.000 0.775 135 G HN 0.604 nan 8.290 nan 0.000 0.545 136 A N 0.754 123.537 122.820 -0.061 0.000 1.898 136 A HA 0.052 4.372 4.320 0.000 0.000 0.216 136 A C 2.691 180.170 177.584 -0.176 0.000 1.181 136 A CA 2.173 54.172 52.037 -0.063 0.000 0.620 136 A CB -0.548 18.419 19.000 -0.056 0.000 0.819 136 A HN 0.290 nan 8.150 nan 0.000 0.442 137 S N -0.535 114.942 115.700 -0.372 0.000 2.387 137 S HA -0.094 4.376 4.470 0.000 0.000 0.226 137 S C 2.048 176.402 174.600 -0.410 0.000 1.026 137 S CA 1.400 59.324 58.200 -0.460 0.000 0.972 137 S CB -0.296 62.323 63.200 -0.969 0.000 0.814 137 S HN 0.449 nan 8.310 nan 0.000 0.477 138 M N 1.489 120.802 119.600 -0.478 0.000 2.108 138 M HA -0.086 4.394 4.480 0.000 0.000 0.261 138 M C 2.486 178.469 176.300 -0.528 0.000 1.066 138 M CA 1.550 56.505 55.300 -0.573 0.000 1.107 138 M CB -1.653 30.412 32.600 -0.891 0.000 1.356 138 M HN 0.381 nan 8.290 nan 0.000 0.406 139 A N 0.096 122.780 122.820 -0.227 0.000 1.902 139 A HA -0.031 4.290 4.320 0.000 0.000 0.217 139 A C 2.439 179.956 177.584 -0.111 0.000 1.181 139 A CA 2.231 54.296 52.037 0.047 0.000 0.623 139 A CB -0.913 18.169 19.000 0.136 0.000 0.818 139 A HN 0.497 nan 8.150 nan 0.000 0.443 140 A N -0.658 122.044 122.820 -0.197 0.000 1.877 140 A HA -0.003 4.317 4.320 0.000 0.000 0.216 140 A C 2.019 179.502 177.584 -0.168 0.000 1.186 140 A CA 1.723 53.613 52.037 -0.245 0.000 0.620 140 A CB -0.563 18.346 19.000 -0.151 0.000 0.822 140 A HN 0.396 nan 8.150 nan 0.000 0.443 141 L N -0.276 120.805 121.223 -0.237 0.000 2.046 141 L HA -0.112 4.228 4.340 0.000 0.000 0.208 141 L C 2.729 179.245 176.870 -0.589 0.000 1.077 141 L CA 2.311 56.903 54.840 -0.414 0.000 0.747 141 L CB -1.191 40.516 42.059 -0.587 0.000 0.896 141 L HN 0.358 nan 8.230 nan 0.000 0.432 142 T N -0.551 113.687 114.554 -0.527 0.000 2.708 142 T HA -0.189 4.161 4.350 0.000 0.000 0.266 142 T C 1.982 176.676 174.700 -0.011 0.000 1.037 142 T CA 1.381 63.296 62.100 -0.309 0.000 1.146 142 T CB -0.396 68.601 68.868 0.215 0.000 0.865 142 T HN 0.411 nan 8.240 nan 0.000 0.435 143 A N 1.433 124.269 122.820 0.026 0.000 1.933 143 A HA 0.151 4.471 4.320 0.000 0.000 0.218 143 A C 2.645 180.416 177.584 0.312 0.000 1.175 143 A CA 1.849 53.979 52.037 0.155 0.000 0.628 143 A CB -1.120 17.844 19.000 -0.060 0.000 0.814 143 A HN 0.505 nan 8.150 nan 0.000 0.444 144 A N -0.794 122.159 122.820 0.221 0.000 1.883 144 A HA -0.251 4.069 4.320 0.000 0.000 0.217 144 A C 2.180 180.003 177.584 0.399 0.000 1.186 144 A CA 2.232 54.505 52.037 0.393 0.000 0.624 144 A CB -0.609 18.625 19.000 0.390 0.000 0.822 144 A HN 0.561 nan 8.150 nan 0.000 0.444 145 Q N -0.248 119.725 119.800 0.288 0.000 2.046 145 Q HA -0.039 4.301 4.340 0.000 0.000 0.200 145 Q C 1.893 178.074 176.000 0.303 0.000 0.975 145 Q CA 1.665 57.639 55.803 0.286 0.000 0.836 145 Q CB -0.421 28.505 28.738 0.313 0.000 0.896 145 Q HN 0.653 nan 8.270 nan 0.000 0.428 146 L N 0.283 121.699 121.223 0.322 0.000 2.131 146 L HA -0.145 4.195 4.340 0.000 0.000 0.210 146 L C 2.452 179.529 176.870 0.345 0.000 1.092 146 L CA 1.224 56.299 54.840 0.391 0.000 0.759 146 L CB -0.672 41.608 42.059 0.367 0.000 0.903 146 L HN 0.353 nan 8.230 nan 0.000 0.435 147 S N 0.163 116.020 115.700 0.262 0.000 2.442 147 S HA -0.153 4.317 4.470 0.000 0.000 0.236 147 S C 2.024 176.677 174.600 0.089 0.000 1.007 147 S CA 0.850 59.111 58.200 0.101 0.000 0.965 147 S CB -0.316 62.840 63.200 -0.073 0.000 0.773 147 S HN 0.358 nan 8.310 nan 0.000 0.504 148 A N 0.724 123.641 122.820 0.161 0.000 2.119 148 A HA 0.163 4.484 4.320 0.000 0.000 0.216 148 A C 2.148 179.752 177.584 0.032 0.000 1.152 148 A CA 1.383 53.492 52.037 0.121 0.000 0.708 148 A CB -0.648 18.452 19.000 0.167 0.000 0.805 148 A HN 0.576 nan 8.150 nan 0.000 0.460 149 T N -2.187 112.362 114.554 -0.009 0.000 3.026 149 T HA 0.265 4.615 4.350 0.000 0.000 0.245 149 T C -0.285 174.184 174.700 -0.384 0.000 1.004 149 T CA 0.388 62.345 62.100 -0.239 0.000 1.069 149 T CB -0.015 68.625 68.868 -0.381 0.000 1.005 149 T HN 0.356 nan 8.240 nan 0.000 0.472 150 Y N 2.056 122.387 120.300 0.052 0.000 2.393 150 Y HA 0.387 4.937 4.550 0.000 0.000 0.341 150 Y C 0.442 176.347 175.900 0.008 0.000 0.988 150 Y CA -1.577 56.550 58.100 0.044 0.000 1.078 150 Y CB 1.164 39.667 38.460 0.071 0.000 1.203 150 Y HN 0.087 nan 8.280 nan 0.000 0.453 151 D N -1.439 119.046 120.400 0.141 0.000 2.349 151 D HA -0.043 4.597 4.640 0.000 0.000 0.214 151 D C -0.118 176.207 176.300 0.042 0.000 1.063 151 D CA 0.155 54.181 54.000 0.043 0.000 0.847 151 D CB -0.172 40.638 40.800 0.016 0.000 0.933 151 D HN 0.455 nan 8.370 nan 0.000 0.513 152 N N 0.912 119.674 118.700 0.103 0.000 2.761 152 N HA 0.137 4.878 4.740 0.000 0.000 0.317 152 N C -0.998 174.578 175.510 0.110 0.000 1.546 152 N CA -0.562 52.544 53.050 0.092 0.000 1.015 152 N CB 0.451 39.001 38.487 0.105 0.000 1.343 152 N HN -0.066 nan 8.380 nan 0.000 0.504 153 V N 0.612 120.589 119.914 0.104 0.000 2.483 153 V HA 0.499 4.619 4.120 0.000 0.000 0.295 153 V C 0.304 176.589 176.094 0.318 0.000 1.035 153 V CA -0.723 61.694 62.300 0.195 0.000 0.896 153 V CB 1.459 33.420 31.823 0.230 0.000 0.986 153 V HN 0.315 nan 8.190 nan 0.000 0.447 154 R N 3.206 123.887 120.500 0.302 0.000 2.740 154 R HA 0.751 5.092 4.340 0.000 0.000 0.282 154 R C -1.702 174.683 176.300 0.143 0.000 0.969 154 R CA -0.970 55.289 56.100 0.265 0.000 0.918 154 R CB 2.425 32.879 30.300 0.258 0.000 1.175 154 R HN 0.496 nan 8.270 nan 0.000 0.464 155 L N 2.490 123.655 121.223 -0.097 0.000 2.409 155 L HA 0.451 4.792 4.340 0.000 0.000 0.272 155 L C -1.896 174.877 176.870 -0.162 0.000 0.980 155 L CA -0.561 54.151 54.840 -0.214 0.000 0.826 155 L CB 1.411 43.021 42.059 -0.748 0.000 1.268 155 L HN 0.500 nan 8.230 nan 0.000 0.407 156 Y N 2.872 123.199 120.300 0.045 0.000 2.326 156 Y HA 0.655 5.205 4.550 0.000 0.000 0.331 156 Y C 0.367 176.147 175.900 -0.199 0.000 0.962 156 Y CA -0.603 57.487 58.100 -0.017 0.000 1.167 156 Y CB 2.076 40.539 38.460 0.005 0.000 1.148 156 Y HN 0.667 nan 8.280 nan 0.000 0.463 157 T N -0.245 114.176 114.554 -0.223 0.000 2.912 157 T HA 0.798 5.148 4.350 0.000 0.000 0.288 157 T C -1.062 173.209 174.700 -0.714 0.000 1.030 157 T CA -0.772 61.165 62.100 -0.271 0.000 1.020 157 T CB 1.182 70.027 68.868 -0.038 0.000 1.056 157 T HN 0.234 nan 8.240 nan 0.000 0.480 158 F N 0.483 120.416 119.950 -0.029 0.000 2.507 158 F HA 0.627 5.154 4.527 0.000 0.000 0.328 158 F C 1.176 176.774 175.800 -0.336 0.000 1.136 158 F CA -0.503 57.322 58.000 -0.293 0.000 0.930 158 F CB 1.828 40.562 39.000 -0.443 0.000 1.166 158 F HN 1.095 nan 8.300 nan 0.000 0.436 159 G N 1.705 110.456 108.800 -0.082 0.000 2.273 159 G HA2 -0.300 3.660 3.960 0.000 0.000 0.280 159 G HA3 -0.300 3.660 3.960 0.000 0.000 0.280 159 G C -0.031 174.950 174.900 0.133 0.000 1.047 159 G CA 0.044 45.266 45.100 0.204 0.000 0.869 159 G HN 0.726 nan 8.290 nan 0.000 0.502 160 E N 0.667 120.908 120.200 0.068 0.000 2.324 160 E HA 0.320 4.671 4.350 0.000 0.000 0.271 160 E C -1.701 174.985 176.600 0.143 0.000 1.028 160 E CA -1.905 54.527 56.400 0.053 0.000 0.890 160 E CB 0.935 30.670 29.700 0.058 0.000 1.004 160 E HN 0.221 nan 8.360 nan 0.000 0.431 161 P HA -0.036 nan 4.420 nan 0.000 0.272 161 P C -0.824 176.572 177.300 0.160 0.000 1.248 161 P CA 0.161 63.323 63.100 0.102 0.000 0.799 161 P CB 0.424 32.165 31.700 0.069 0.000 0.997 162 R N 0.690 121.141 120.500 -0.082 0.000 2.404 162 R HA 0.122 4.462 4.340 0.000 0.000 0.315 162 R C 0.795 177.175 176.300 0.133 0.000 1.032 162 R CA 0.257 56.226 56.100 -0.219 0.000 0.992 162 R CB -0.283 29.809 30.300 -0.348 0.000 0.959 162 R HN 0.448 nan 8.270 nan 0.000 0.428 163 S N 1.135 116.968 115.700 0.221 0.000 2.558 163 S HA 0.136 4.607 4.470 0.000 0.000 0.217 163 S C 0.750 175.474 174.600 0.206 0.000 0.975 163 S CA 0.445 58.794 58.200 0.249 0.000 0.912 163 S CB 0.726 64.049 63.200 0.206 0.000 0.776 163 S HN 0.884 nan 8.310 nan 0.000 0.526 164 G N 1.590 110.538 108.800 0.245 0.000 2.427 164 G HA2 0.333 4.293 3.960 0.000 0.000 0.306 164 G HA3 0.333 4.293 3.960 0.000 0.000 0.306 164 G C -1.513 173.329 174.900 -0.095 0.000 1.280 164 G CA -0.835 44.237 45.100 -0.047 0.000 0.837 164 G HN 0.239 nan 8.290 nan 0.000 0.482 165 N N -0.806 117.797 118.700 -0.160 0.000 2.418 165 N HA 0.275 5.015 4.740 0.000 0.000 0.283 165 N C 1.112 176.631 175.510 0.014 0.000 1.267 165 N CA -0.275 52.691 53.050 -0.140 0.000 0.975 165 N CB 0.743 39.121 38.487 -0.183 0.000 1.167 165 N HN 0.480 nan 8.380 nan 0.000 0.581 166 Q N -0.295 119.502 119.800 -0.005 0.000 2.124 166 Q HA 0.032 4.373 4.340 0.000 0.000 0.202 166 Q C 1.814 177.845 176.000 0.052 0.000 0.977 166 Q CA 2.257 58.074 55.803 0.023 0.000 0.850 166 Q CB -0.883 27.859 28.738 0.006 0.000 0.901 166 Q HN 0.739 nan 8.270 nan 0.000 0.429 167 A N -0.274 122.580 122.820 0.057 0.000 1.917 167 A HA -0.196 4.124 4.320 0.000 0.000 0.219 167 A C 2.000 179.679 177.584 0.159 0.000 1.182 167 A CA 1.599 53.692 52.037 0.093 0.000 0.633 167 A CB -1.081 17.965 19.000 0.076 0.000 0.819 167 A HN 0.557 nan 8.150 nan 0.000 0.448 168 F N 0.912 120.862 119.950 0.001 0.000 2.102 168 F HA -0.050 4.477 4.527 0.001 0.000 0.298 168 F C 2.563 178.413 175.800 0.084 0.000 1.105 168 F CA 1.043 59.044 58.000 0.001 0.000 1.239 168 F CB -0.669 38.259 39.000 -0.120 0.000 0.991 168 F HN 0.253 nan 8.300 nan 0.000 0.474 169 A N -0.666 122.164 122.820 0.016 0.000 1.908 169 A HA -0.197 4.123 4.320 0.000 0.000 0.218 169 A C 2.406 179.974 177.584 -0.027 0.000 1.181 169 A CA 2.200 54.215 52.037 -0.036 0.000 0.627 169 A CB -1.314 17.708 19.000 0.037 0.000 0.818 169 A HN 0.433 nan 8.150 nan 0.000 0.445 170 S N -2.049 113.663 115.700 0.020 0.000 2.368 170 S HA -0.130 4.340 4.470 0.000 0.000 0.224 170 S C 1.795 176.416 174.600 0.035 0.000 1.029 170 S CA 1.306 59.522 58.200 0.026 0.000 0.988 170 S CB -0.533 62.691 63.200 0.041 0.000 0.838 170 S HN 0.678 nan 8.310 nan 0.000 0.462 171 Y N 2.076 122.345 120.300 -0.052 0.000 2.128 171 Y HA -0.170 4.381 4.550 0.001 0.000 0.284 171 Y C 2.231 178.100 175.900 -0.051 0.000 1.154 171 Y CA 1.706 59.781 58.100 -0.042 0.000 1.149 171 Y CB -0.308 38.143 38.460 -0.015 0.000 0.976 171 Y HN 0.179 nan 8.280 nan 0.000 0.505 172 M N -0.204 119.402 119.600 0.011 0.000 2.175 172 M HA -0.221 4.260 4.480 0.000 0.000 0.264 172 M C 1.644 178.042 176.300 0.164 0.000 1.063 172 M CA 1.393 56.742 55.300 0.081 0.000 1.119 172 M CB -0.414 32.112 32.600 -0.123 0.000 1.377 172 M HN 0.300 nan 8.290 nan 0.000 0.415 173 N N 0.731 119.461 118.700 0.051 0.000 2.166 173 N HA -0.167 4.573 4.740 0.000 0.000 0.186 173 N C 1.291 176.793 175.510 -0.012 0.000 1.019 173 N CA 1.551 54.620 53.050 0.032 0.000 0.856 173 N CB -0.502 37.976 38.487 -0.014 0.000 0.993 173 N HN 0.398 nan 8.380 nan 0.000 0.426 174 D N 0.282 120.631 120.400 -0.084 0.000 2.097 174 D HA 0.013 4.653 4.640 0.000 0.000 0.197 174 D C 1.781 177.958 176.300 -0.205 0.000 0.984 174 D CA 1.342 55.256 54.000 -0.143 0.000 0.826 174 D CB -0.100 40.589 40.800 -0.184 0.000 0.973 174 D HN 0.204 nan 8.370 nan 0.000 0.460 175 A N -0.748 121.883 122.820 -0.316 0.000 1.972 175 A HA -0.062 4.259 4.320 0.000 0.000 0.219 175 A C 1.527 178.780 177.584 -0.552 0.000 1.169 175 A CA 0.937 52.692 52.037 -0.470 0.000 0.635 175 A CB -0.718 17.929 19.000 -0.588 0.000 0.810 175 A HN 0.379 nan 8.150 nan 0.000 0.446 176 F N -0.518 119.362 119.950 -0.116 0.000 2.639 176 F HA 0.230 4.758 4.527 0.000 0.000 0.302 176 F C 0.527 176.275 175.800 -0.086 0.000 1.097 176 F CA 0.092 58.044 58.000 -0.079 0.000 1.294 176 F CB -0.099 38.877 39.000 -0.039 0.000 1.027 176 F HN 0.256 nan 8.300 nan 0.000 0.550 177 Q N -0.540 119.259 119.800 -0.002 0.000 2.451 177 Q HA -0.191 4.150 4.340 0.000 0.000 0.305 177 Q C 1.054 177.043 176.000 -0.018 0.000 1.345 177 Q CA 0.257 56.046 55.803 -0.023 0.000 0.854 177 Q CB -1.925 26.796 28.738 -0.028 0.000 1.162 177 Q HN 0.336 nan 8.270 nan 0.000 0.440 178 V N -0.277 119.629 119.914 -0.013 0.000 2.970 178 V HA -0.205 3.915 4.120 0.000 0.000 0.260 178 V C 2.199 178.257 176.094 -0.061 0.000 1.100 178 V CA 1.936 64.204 62.300 -0.053 0.000 1.122 178 V CB -0.086 31.700 31.823 -0.061 0.000 0.721 178 V HN 0.718 nan 8.190 nan 0.000 0.483 179 S N -0.891 114.783 115.700 -0.044 0.000 2.440 179 S HA -0.070 4.400 4.470 0.000 0.000 0.238 179 S C 1.116 175.696 174.600 -0.034 0.000 1.010 179 S CA 1.030 59.206 58.200 -0.039 0.000 0.972 179 S CB -0.112 63.069 63.200 -0.031 0.000 0.774 179 S HN 0.486 nan 8.310 nan 0.000 0.501 180 S N 0.943 116.626 115.700 -0.028 0.000 2.538 180 S HA 0.580 5.050 4.470 0.000 0.000 0.288 180 S C -2.641 171.955 174.600 -0.007 0.000 1.108 180 S CA -1.667 56.524 58.200 -0.015 0.000 0.971 180 S CB 1.738 64.937 63.200 -0.001 0.000 1.041 180 S HN -0.066 nan 8.310 nan 0.000 0.483 181 P HA -0.023 nan 4.420 nan 0.000 0.225 181 P C 0.850 178.211 177.300 0.101 0.000 1.148 181 P CA 0.701 63.837 63.100 0.061 0.000 0.779 181 P CB 0.187 31.930 31.700 0.071 0.000 0.780 182 E N -0.992 119.249 120.200 0.068 0.000 2.208 182 E HA -0.074 4.276 4.350 0.000 0.000 0.193 182 E C 1.625 178.266 176.600 0.068 0.000 0.988 182 E CA 1.715 58.159 56.400 0.073 0.000 0.828 182 E CB -0.734 28.996 29.700 0.050 0.000 0.763 182 E HN 0.424 nan 8.360 nan 0.000 0.478 183 T N -2.875 111.703 114.554 0.040 0.000 2.971 183 T HA 0.062 4.413 4.350 0.000 0.000 0.252 183 T C 1.191 175.894 174.700 0.004 0.000 1.022 183 T CA -0.029 62.087 62.100 0.027 0.000 0.980 183 T CB 0.107 68.980 68.868 0.008 0.000 1.044 183 T HN -0.118 nan 8.240 nan 0.000 0.501 184 T N 2.365 116.896 114.554 -0.039 0.000 2.946 184 T HA 0.062 4.412 4.350 0.000 0.000 0.311 184 T C 0.582 175.120 174.700 -0.270 0.000 1.063 184 T CA 0.093 62.099 62.100 -0.156 0.000 1.139 184 T CB 0.439 69.154 68.868 -0.255 0.000 0.994 184 T HN 0.210 nan 8.240 nan 0.000 0.547 185 Q N 2.859 122.553 119.800 -0.176 0.000 2.159 185 Q HA 0.115 4.455 4.340 0.000 0.000 0.217 185 Q C -0.990 174.890 176.000 -0.201 0.000 0.818 185 Q CA -0.079 55.672 55.803 -0.088 0.000 1.008 185 Q CB 0.635 29.493 28.738 0.199 0.000 1.148 185 Q HN 0.734 nan 8.270 nan 0.000 0.491 186 Y N 0.659 120.582 120.300 -0.629 0.000 2.338 186 Y HA 0.404 4.955 4.550 0.000 0.000 0.328 186 Y C -1.569 173.917 175.900 -0.691 0.000 0.965 186 Y CA -2.437 55.290 58.100 -0.620 0.000 1.208 186 Y CB 0.085 38.232 38.460 -0.522 0.000 1.132 186 Y HN -0.163 nan 8.280 nan 0.000 0.469 187 F N 5.860 125.810 119.950 -0.000 0.000 2.308 187 F HA 0.468 4.995 4.527 0.000 0.000 0.370 187 F C 0.544 176.351 175.800 0.013 0.000 1.100 187 F CA -0.667 57.322 58.000 -0.020 0.000 1.108 187 F CB 0.964 39.767 39.000 -0.327 0.000 1.293 187 F HN 0.347 nan 8.300 nan 0.000 0.478 188 R N 3.464 124.007 120.500 0.072 0.000 2.287 188 R HA 0.513 4.853 4.340 0.000 0.000 0.327 188 R C -1.314 175.042 176.300 0.094 0.000 1.109 188 R CA -0.277 55.801 56.100 -0.036 0.000 1.013 188 R CB 0.395 30.503 30.300 -0.320 0.000 1.126 188 R HN 0.483 nan 8.270 nan 0.000 0.503 189 V N 4.428 124.377 119.914 0.058 0.000 2.432 189 V HA 0.301 4.421 4.120 0.000 0.000 0.275 189 V C 0.520 176.842 176.094 0.379 0.000 1.043 189 V CA -0.388 62.066 62.300 0.256 0.000 0.925 189 V CB 1.337 33.289 31.823 0.214 0.000 0.985 189 V HN 0.889 nan 8.190 nan 0.000 0.466 190 T N 0.811 115.670 114.554 0.509 0.000 2.916 190 T HA 0.565 4.915 4.350 0.000 0.000 0.292 190 T C -0.858 174.188 174.700 0.576 0.000 1.064 190 T CA -0.697 61.753 62.100 0.583 0.000 1.011 190 T CB 2.030 71.122 68.868 0.374 0.000 1.152 190 T HN 0.802 nan 8.240 nan 0.000 0.510 191 H N 0.635 119.847 119.070 0.237 0.000 2.924 191 H HA 0.452 5.009 4.556 0.000 0.000 0.333 191 H C 0.464 175.829 175.328 0.061 0.000 0.979 191 H CA 0.199 56.154 56.048 -0.155 0.000 1.326 191 H CB 1.639 30.842 29.762 -0.931 0.000 1.600 191 H HN 1.068 nan 8.280 nan 0.000 0.520 192 S N 3.831 119.412 115.700 -0.198 0.000 4.054 192 S HA -0.349 4.122 4.470 0.000 0.000 0.618 192 S C 0.846 175.553 174.600 0.178 0.000 2.026 192 S CA 1.866 59.948 58.200 -0.196 0.000 4.205 192 S CB -1.208 61.544 63.200 -0.747 0.000 0.233 192 S HN 1.006 nan 8.310 nan 0.000 0.612 193 N N 1.953 120.652 118.700 -0.003 0.000 2.380 193 N HA 0.217 4.957 4.740 0.000 0.000 0.255 193 N C -0.551 174.988 175.510 0.049 0.000 1.158 193 N CA 0.376 53.459 53.050 0.054 0.000 0.878 193 N CB -0.450 38.056 38.487 0.031 0.000 1.138 193 N HN 0.582 nan 8.380 nan 0.000 0.509 194 D N 0.548 120.995 120.400 0.078 0.000 2.662 194 D HA -0.028 4.612 4.640 0.000 0.000 0.233 194 D C 1.264 177.631 176.300 0.112 0.000 1.129 194 D CA 0.556 54.656 54.000 0.166 0.000 0.851 194 D CB 0.692 41.686 40.800 0.324 0.000 1.152 194 D HN 0.455 nan 8.370 nan 0.000 0.507 195 G N 3.899 112.742 108.800 0.072 0.000 2.623 195 G HA2 -0.117 3.844 3.960 0.000 0.000 0.214 195 G HA3 -0.117 3.844 3.960 0.000 0.000 0.214 195 G C 1.564 176.456 174.900 -0.013 0.000 1.138 195 G CA -0.042 45.071 45.100 0.022 0.000 0.794 195 G HN 0.563 nan 8.290 nan 0.000 0.535 196 I N 1.603 122.129 120.570 -0.073 0.000 2.353 196 I HA -0.016 4.154 4.170 0.000 0.000 0.248 196 I C -0.502 175.625 176.117 0.016 0.000 1.119 196 I CA 0.385 61.608 61.300 -0.129 0.000 1.417 196 I CB -1.736 35.997 38.000 -0.445 0.000 1.078 196 I HN 0.045 nan 8.210 nan 0.000 0.421 197 P HA -0.077 nan 4.420 nan 0.000 0.229 197 P C 0.857 178.286 177.300 0.215 0.000 1.150 197 P CA 1.075 64.301 63.100 0.210 0.000 0.765 197 P CB -0.107 31.669 31.700 0.127 0.000 0.783 198 N N -0.992 117.749 118.700 0.069 0.000 2.322 198 N HA 0.122 4.863 4.740 0.000 0.000 0.194 198 N C 0.188 175.664 175.510 -0.057 0.000 1.126 198 N CA 0.401 53.459 53.050 0.014 0.000 0.845 198 N CB 0.409 38.897 38.487 0.002 0.000 0.976 198 N HN 0.250 nan 8.380 nan 0.000 0.475 199 L N 0.469 121.634 121.223 -0.097 0.000 2.388 199 L HA 0.505 4.845 4.340 0.000 0.000 0.264 199 L C -2.492 174.141 176.870 -0.395 0.000 0.998 199 L CA -2.140 52.563 54.840 -0.229 0.000 0.817 199 L CB 2.599 44.584 42.059 -0.124 0.000 1.338 199 L HN -0.292 nan 8.230 nan 0.000 0.414 200 P HA 0.106 nan 4.420 nan 0.000 0.269 200 P C -2.555 174.453 177.300 -0.488 0.000 1.217 200 P CA -0.965 61.527 63.100 -1.014 0.000 0.783 200 P CB -0.249 30.365 31.700 -1.810 0.000 0.898 201 P HA -0.055 nan 4.420 nan 0.000 0.266 201 P C 0.506 177.784 177.300 -0.037 0.000 1.195 201 P CA 0.488 63.529 63.100 -0.097 0.000 0.768 201 P CB 0.214 31.898 31.700 -0.026 0.000 0.838 202 A N 4.079 126.888 122.820 -0.019 0.000 1.978 202 A HA -0.234 4.087 4.320 0.000 0.000 0.220 202 A C 1.837 179.444 177.584 0.038 0.000 1.170 202 A CA 1.815 53.862 52.037 0.018 0.000 0.636 202 A CB -1.093 17.905 19.000 -0.005 0.000 0.810 202 A HN 0.724 nan 8.150 nan 0.000 0.448 203 E N -0.227 119.989 120.200 0.026 0.000 2.338 203 E HA -0.214 4.136 4.350 0.000 0.000 0.197 203 E C 1.360 177.988 176.600 0.047 0.000 1.007 203 E CA 1.123 57.539 56.400 0.027 0.000 0.849 203 E CB -0.336 29.374 29.700 0.017 0.000 0.774 203 E HN 0.776 nan 8.360 nan 0.000 0.506 204 Q N 0.158 120.011 119.800 0.089 0.000 2.365 204 Q HA 0.124 4.465 4.340 0.000 0.000 0.203 204 Q C 0.490 176.572 176.000 0.137 0.000 0.929 204 Q CA 0.360 56.246 55.803 0.138 0.000 0.948 204 Q CB 0.680 29.535 28.738 0.194 0.000 1.043 204 Q HN 0.564 nan 8.270 nan 0.000 0.505 205 G N 0.148 108.993 108.800 0.075 0.000 2.131 205 G HA2 -0.257 3.703 3.960 0.000 0.000 0.201 205 G HA3 -0.257 3.703 3.960 0.000 0.000 0.201 205 G C -0.555 174.249 174.900 -0.161 0.000 1.000 205 G CA -0.465 44.603 45.100 -0.052 0.000 0.680 205 G HN 0.259 nan 8.290 nan 0.000 0.514 206 Y N 0.329 120.582 120.300 -0.077 0.000 2.419 206 Y HA 0.729 5.279 4.550 0.000 0.000 0.328 206 Y C 0.583 176.420 175.900 -0.105 0.000 1.162 206 Y CA 0.112 58.154 58.100 -0.097 0.000 1.174 206 Y CB 2.144 40.514 38.460 -0.149 0.000 1.228 206 Y HN 0.676 nan 8.280 nan 0.000 0.473 207 A N 1.313 124.159 122.820 0.044 0.000 2.574 207 A HA 0.567 4.887 4.320 0.000 0.000 0.297 207 A C -1.710 175.859 177.584 -0.025 0.000 1.062 207 A CA -0.809 51.223 52.037 -0.009 0.000 0.686 207 A CB 1.058 20.069 19.000 0.018 0.000 1.285 207 A HN 0.761 nan 8.150 nan 0.000 0.403 208 H N 0.251 119.347 119.070 0.043 0.000 2.481 208 H HA 0.587 5.143 4.556 0.000 0.000 0.339 208 H C 0.755 176.067 175.328 -0.027 0.000 1.131 208 H CA 0.774 56.831 56.048 0.015 0.000 1.301 208 H CB 1.806 31.547 29.762 -0.035 0.000 1.476 208 H HN 0.941 nan 8.280 nan 0.000 0.529 209 G N -0.307 108.558 108.800 0.108 0.000 2.753 209 G HA2 0.529 4.490 3.960 0.000 0.000 0.285 209 G HA3 0.529 4.490 3.960 0.000 0.000 0.285 209 G C -0.143 174.527 174.900 -0.383 0.000 1.344 209 G CA -0.262 44.811 45.100 -0.044 0.000 1.050 209 G HN 0.857 nan 8.290 nan 0.000 0.532 210 G N -2.653 105.796 108.800 -0.586 0.000 2.781 210 G HA2 0.163 4.124 3.960 0.000 0.000 0.683 210 G HA3 0.163 4.124 3.960 0.000 0.000 0.683 210 G C -0.546 174.026 174.900 -0.546 0.000 1.390 210 G CA -0.314 44.133 45.100 -1.088 0.000 0.850 210 G HN 1.341 nan 8.290 nan 0.000 0.557 211 V N 1.079 120.725 119.914 -0.447 0.000 2.498 211 V HA 0.443 4.563 4.120 0.000 0.000 0.279 211 V C 0.909 176.801 176.094 -0.338 0.000 1.048 211 V CA 0.175 62.276 62.300 -0.333 0.000 0.967 211 V CB 1.531 33.195 31.823 -0.265 0.000 0.988 211 V HN 0.857 nan 8.190 nan 0.000 0.473 212 E N 3.836 123.834 120.200 -0.336 0.000 2.259 212 E HA 0.232 4.582 4.350 0.000 0.000 0.281 212 E C -1.602 174.826 176.600 -0.288 0.000 1.037 212 E CA -0.454 55.818 56.400 -0.212 0.000 0.854 212 E CB 0.605 30.201 29.700 -0.174 0.000 1.051 212 E HN 0.626 nan 8.360 nan 0.000 0.409 213 Y N 4.279 124.684 120.300 0.174 0.000 2.478 213 Y HA 0.195 4.746 4.550 0.000 0.000 0.329 213 Y C -0.722 175.427 175.900 0.415 0.000 0.967 213 Y CA -0.813 57.470 58.100 0.305 0.000 1.255 213 Y CB 0.554 39.210 38.460 0.327 0.000 1.103 213 Y HN 0.543 nan 8.280 nan 0.000 0.497 214 W N 4.796 126.264 121.300 0.281 0.000 2.357 214 W HA 0.456 5.116 4.660 0.000 0.000 0.317 214 W C -0.148 176.576 176.519 0.342 0.000 1.101 214 W CA -1.199 56.294 57.345 0.247 0.000 1.380 214 W CB 1.141 30.677 29.460 0.126 0.000 1.266 214 W HN 0.324 nan 8.180 nan 0.000 0.419 215 S N 6.165 121.993 115.700 0.213 0.000 2.474 215 S HA 0.496 4.966 4.470 0.000 0.000 0.276 215 S C -0.371 174.104 174.600 -0.208 0.000 1.227 215 S CA -0.523 57.720 58.200 0.072 0.000 1.050 215 S CB -0.264 62.906 63.200 -0.050 0.000 0.939 215 S HN 0.563 nan 8.310 nan 0.000 0.490 216 V N 2.539 122.309 119.914 -0.239 0.000 2.881 216 V HA 0.664 4.784 4.120 0.000 0.000 0.316 216 V C -0.250 175.830 176.094 -0.023 0.000 1.070 216 V CA -1.077 61.042 62.300 -0.302 0.000 0.976 216 V CB 1.669 33.136 31.823 -0.594 0.000 1.038 216 V HN 0.720 nan 8.190 nan 0.000 0.446 217 D N 2.739 123.138 120.400 -0.002 0.000 2.225 217 D HA 0.445 5.086 4.640 0.000 0.000 0.249 217 D C -2.352 173.944 176.300 -0.007 0.000 1.052 217 D CA -0.645 53.391 54.000 0.060 0.000 0.909 217 D CB 1.781 42.645 40.800 0.106 0.000 1.186 217 D HN 0.674 nan 8.370 nan 0.000 0.431 218 P HA 0.090 nan 4.420 nan 0.000 0.276 218 P C -0.661 176.572 177.300 -0.111 0.000 1.235 218 P CA -0.279 62.753 63.100 -0.113 0.000 0.772 218 P CB 0.052 31.653 31.700 -0.166 0.000 0.871 219 Y N 0.876 121.212 120.300 0.060 0.000 2.497 219 Y HA 0.488 5.039 4.550 0.001 0.000 0.334 219 Y C 0.565 176.541 175.900 0.127 0.000 1.199 219 Y CA -0.668 57.513 58.100 0.136 0.000 1.425 219 Y CB 0.271 38.851 38.460 0.199 0.000 1.291 219 Y HN 0.627 nan 8.280 nan 0.000 0.562 220 S N 0.806 116.620 115.700 0.190 0.000 2.656 220 S HA 0.566 5.036 4.470 0.000 0.000 0.265 220 S C 0.255 174.495 174.600 -0.600 0.000 1.110 220 S CA -0.675 57.312 58.200 -0.354 0.000 0.821 220 S CB 0.579 63.621 63.200 -0.264 0.000 1.099 220 S HN 1.327 nan 8.310 nan 0.000 0.471 221 A N 0.635 122.828 122.820 -1.045 0.000 1.940 221 A HA -0.062 4.259 4.320 0.000 0.000 0.219 221 A C 1.938 179.414 177.584 -0.180 0.000 1.176 221 A CA 2.201 53.947 52.037 -0.486 0.000 0.631 221 A CB -1.207 17.584 19.000 -0.347 0.000 0.814 221 A HN 0.770 nan 8.150 nan 0.000 0.446 222 Q N -0.061 119.617 119.800 -0.204 0.000 2.230 222 Q HA 0.000 4.340 4.340 0.000 0.000 0.202 222 Q C 0.541 176.439 176.000 -0.170 0.000 0.963 222 Q CA 1.082 56.791 55.803 -0.157 0.000 0.866 222 Q CB -0.081 28.574 28.738 -0.139 0.000 0.931 222 Q HN 0.582 nan 8.270 nan 0.000 0.452 223 N N -0.250 118.383 118.700 -0.111 0.000 2.380 223 N HA 0.102 4.842 4.740 0.000 0.000 0.255 223 N C -1.104 174.446 175.510 0.065 0.000 1.158 223 N CA 0.095 53.114 53.050 -0.052 0.000 0.878 223 N CB 0.934 39.423 38.487 0.002 0.000 1.138 223 N HN -0.032 nan 8.380 nan 0.000 0.509 224 T N 0.574 115.166 114.554 0.064 0.000 2.786 224 T HA 0.423 4.774 4.350 0.000 0.000 0.283 224 T C -0.188 174.607 174.700 0.159 0.000 0.992 224 T CA -0.393 61.863 62.100 0.260 0.000 0.954 224 T CB 0.672 69.796 68.868 0.427 0.000 0.934 224 T HN -0.093 nan 8.240 nan 0.000 0.440 225 F N 1.715 121.799 119.950 0.223 0.000 2.379 225 F HA 0.520 5.047 4.527 0.000 0.000 0.332 225 F C 0.363 176.269 175.800 0.177 0.000 1.096 225 F CA -1.062 57.073 58.000 0.225 0.000 1.105 225 F CB 1.017 40.221 39.000 0.339 0.000 1.189 225 F HN 0.173 nan 8.300 nan 0.000 0.515 226 V N 2.331 122.378 119.914 0.221 0.000 2.347 226 V HA 0.316 4.436 4.120 0.000 0.000 0.280 226 V C -0.727 175.358 176.094 -0.015 0.000 1.021 226 V CA -0.729 61.543 62.300 -0.047 0.000 0.847 226 V CB 0.893 32.692 31.823 -0.040 0.000 0.990 226 V HN 0.815 nan 8.190 nan 0.000 0.444 227 c N 4.283 122.817 118.600 -0.110 0.000 2.319 227 c HA 0.809 5.379 4.570 0.000 0.000 0.323 227 c C 0.645 174.649 174.090 -0.143 0.000 1.277 227 c CA -0.624 55.658 56.329 -0.079 0.000 1.517 227 c CB 0.773 43.235 42.510 -0.081 0.000 2.206 227 c HN 0.961 nan 8.230 nan 0.000 0.486 228 T N 0.055 114.548 114.554 -0.102 0.000 2.916 228 T HA 0.905 5.255 4.350 0.000 0.000 0.292 228 T C 0.235 174.887 174.700 -0.080 0.000 1.064 228 T CA 0.440 62.478 62.100 -0.102 0.000 1.011 228 T CB 1.568 70.389 68.868 -0.079 0.000 1.152 228 T HN 2.105 nan 8.240 nan 0.000 0.510 229 G N 1.106 109.860 108.800 -0.075 0.000 2.693 229 G HA2 -0.147 3.813 3.960 0.000 0.000 0.226 229 G HA3 -0.147 3.813 3.960 0.000 0.000 0.226 229 G C -0.275 174.590 174.900 -0.058 0.000 1.354 229 G CA 0.186 45.252 45.100 -0.057 0.000 0.873 229 G HN 0.788 nan 8.290 nan 0.000 0.562 230 D N 0.888 121.261 120.400 -0.045 0.000 2.398 230 D HA 0.144 4.785 4.640 0.000 0.000 0.210 230 D C 0.949 177.223 176.300 -0.044 0.000 1.094 230 D CA 0.332 54.309 54.000 -0.039 0.000 0.839 230 D CB 0.258 41.041 40.800 -0.028 0.000 0.963 230 D HN 0.620 nan 8.370 nan 0.000 0.506 231 E N 0.836 121.006 120.200 -0.050 0.000 2.442 231 E HA 0.058 4.409 4.350 0.000 0.000 0.262 231 E C -0.023 176.533 176.600 -0.074 0.000 1.004 231 E CA 0.027 56.394 56.400 -0.055 0.000 0.928 231 E CB 1.480 31.147 29.700 -0.055 0.000 0.937 231 E HN -0.171 nan 8.360 nan 0.000 0.446 232 V N 4.416 124.286 119.914 -0.073 0.000 2.479 232 V HA -0.007 4.114 4.120 0.000 0.000 0.281 232 V C 0.425 176.439 176.094 -0.133 0.000 1.031 232 V CA 0.711 62.955 62.300 -0.093 0.000 1.038 232 V CB -0.280 31.498 31.823 -0.074 0.000 0.981 232 V HN 0.669 nan 8.190 nan 0.000 0.478 233 Q N 3.534 123.215 119.800 -0.198 0.000 2.782 233 Q HA 0.466 4.806 4.340 0.000 0.000 0.308 233 Q C -0.002 175.701 176.000 -0.495 0.000 0.883 233 Q CA -0.542 55.093 55.803 -0.280 0.000 0.755 233 Q CB 1.204 29.812 28.738 -0.216 0.000 1.454 233 Q HN 0.536 nan 8.270 nan 0.000 0.452 234 c N -1.027 117.095 118.600 -0.797 0.000 0.168 234 c HA -0.360 4.210 4.570 0.000 0.000 0.017 234 c C 2.328 175.406 174.090 -1.687 0.000 0.171 234 c CA 0.824 56.128 56.329 -1.708 0.000 0.499 234 c CB -1.940 39.955 42.510 -1.025 0.000 3.212 234 c HN 1.167 nan 8.230 nan 0.000 1.118 235 C N 1.543 119.999 119.300 -1.407 0.000 2.429 235 C HA -0.057 4.403 4.460 0.000 0.000 0.277 235 C C 2.348 177.142 174.990 -0.328 0.000 1.262 235 C CA 2.328 60.969 59.018 -0.627 0.000 1.733 235 C CB -1.879 25.732 27.740 -0.215 0.000 2.010 235 C HN 0.823 nan 8.230 nan 0.000 0.483 236 E N 0.833 120.851 120.200 -0.304 0.000 2.418 236 E HA 0.088 4.438 4.350 0.000 0.000 0.197 236 E C 2.008 178.514 176.600 -0.157 0.000 1.026 236 E CA 1.029 57.334 56.400 -0.159 0.000 0.862 236 E CB -0.259 29.378 29.700 -0.105 0.000 0.799 236 E HN 0.745 nan 8.360 nan 0.000 0.518 237 A N 0.382 123.061 122.820 -0.236 0.000 2.178 237 A HA -0.042 4.278 4.320 0.000 0.000 0.211 237 A C 1.570 179.077 177.584 -0.130 0.000 1.157 237 A CA 0.343 52.272 52.037 -0.180 0.000 0.780 237 A CB 0.093 18.961 19.000 -0.219 0.000 0.828 237 A HN 0.010 nan 8.150 nan 0.000 0.476 238 Q N -0.930 118.795 119.800 -0.124 0.000 2.378 238 Q HA 0.085 4.425 4.340 0.000 0.000 0.205 238 Q C 1.316 177.304 176.000 -0.020 0.000 0.954 238 Q CA 0.767 56.546 55.803 -0.041 0.000 0.901 238 Q CB -0.422 28.328 28.738 0.019 0.000 0.981 238 Q HN 0.934 nan 8.270 nan 0.000 0.483 239 G N 0.877 109.660 108.800 -0.030 0.000 2.198 239 G HA2 -0.249 3.712 3.960 0.000 0.000 0.260 239 G HA3 -0.249 3.712 3.960 0.000 0.000 0.260 239 G C 0.517 175.417 174.900 -0.000 0.000 1.025 239 G CA 0.120 45.211 45.100 -0.015 0.000 0.769 239 G HN 0.566 nan 8.290 nan 0.000 0.507 240 G N -1.004 107.800 108.800 0.007 0.000 2.491 240 G HA2 0.430 4.391 3.960 0.000 0.000 0.238 240 G HA3 0.430 4.391 3.960 0.000 0.000 0.238 240 G C 0.074 174.984 174.900 0.018 0.000 1.277 240 G CA -0.131 44.981 45.100 0.019 0.000 0.851 240 G HN 0.319 nan 8.290 nan 0.000 0.573 241 Q N 0.994 120.807 119.800 0.022 0.000 2.400 241 Q HA 0.459 4.799 4.340 0.000 0.000 0.255 241 Q C 0.905 176.919 176.000 0.024 0.000 1.008 241 Q CA 0.509 56.324 55.803 0.021 0.000 0.841 241 Q CB 1.085 29.835 28.738 0.021 0.000 1.220 241 Q HN 1.167 nan 8.270 nan 0.000 0.474 242 G N 1.739 110.548 108.800 0.013 0.000 2.564 242 G HA2 -0.298 3.663 3.960 0.000 0.000 0.273 242 G HA3 -0.298 3.663 3.960 0.000 0.000 0.273 242 G C -0.333 174.562 174.900 -0.009 0.000 1.242 242 G CA -0.292 44.812 45.100 0.005 0.000 0.951 242 G HN 0.465 nan 8.290 nan 0.000 0.564 243 V N 2.971 122.899 119.914 0.022 0.000 2.387 243 V HA 0.447 4.567 4.120 0.000 0.000 0.260 243 V C 0.519 176.685 176.094 0.120 0.000 1.054 243 V CA 0.393 62.744 62.300 0.084 0.000 0.967 243 V CB -0.061 31.844 31.823 0.137 0.000 1.036 243 V HN 1.025 nan 8.190 nan 0.000 0.481 244 N N 2.744 121.538 118.700 0.156 0.000 2.653 244 N HA 0.361 5.101 4.740 0.000 0.000 0.294 244 N C 0.359 175.967 175.510 0.164 0.000 1.305 244 N CA -1.031 52.096 53.050 0.130 0.000 0.827 244 N CB 0.706 39.246 38.487 0.088 0.000 1.415 244 N HN 0.130 nan 8.380 nan 0.000 0.546 245 D N -0.297 120.173 120.400 0.116 0.000 2.178 245 D HA -0.040 4.600 4.640 0.000 0.000 0.201 245 D C 1.663 178.052 176.300 0.148 0.000 0.980 245 D CA 1.661 55.730 54.000 0.116 0.000 0.842 245 D CB -0.509 40.340 40.800 0.082 0.000 0.948 245 D HN 0.681 nan 8.370 nan 0.000 0.472 246 A N 0.135 123.026 122.820 0.118 0.000 1.933 246 A HA -0.241 4.079 4.320 0.000 0.000 0.218 246 A C 2.017 179.774 177.584 0.290 0.000 1.175 246 A CA 1.822 53.914 52.037 0.092 0.000 0.628 246 A CB -0.772 18.132 19.000 -0.160 0.000 0.814 246 A HN 0.297 nan 8.150 nan 0.000 0.444 247 H N 0.610 119.819 119.070 0.233 0.000 2.357 247 H HA -0.090 4.466 4.556 0.000 0.000 0.301 247 H C 2.280 177.920 175.328 0.521 0.000 1.082 247 H CA 2.384 58.674 56.048 0.403 0.000 1.342 247 H CB -0.271 29.658 29.762 0.279 0.000 1.389 247 H HN 0.522 nan 8.280 nan 0.000 0.511 248 T N -3.367 111.341 114.554 0.256 0.000 3.088 248 T HA 0.051 4.401 4.350 0.000 0.000 0.259 248 T C 0.470 175.186 174.700 0.027 0.000 1.122 248 T CA 0.639 62.798 62.100 0.099 0.000 1.095 248 T CB -0.142 68.773 68.868 0.080 0.000 0.930 248 T HN 0.186 nan 8.240 nan 0.000 0.508 249 T N 1.959 116.555 114.554 0.070 0.000 2.892 249 T HA 0.489 4.839 4.350 0.000 0.000 0.311 249 T C -1.724 172.788 174.700 -0.314 0.000 1.033 249 T CA -0.517 61.544 62.100 -0.065 0.000 0.991 249 T CB 0.501 69.350 68.868 -0.033 0.000 0.981 249 T HN 0.188 nan 8.240 nan 0.000 0.457 250 Y N 1.452 121.501 120.300 -0.418 0.000 2.352 250 Y HA 0.456 5.006 4.550 0.000 0.000 0.339 250 Y C 0.489 175.995 175.900 -0.657 0.000 0.992 250 Y CA -1.808 55.917 58.100 -0.625 0.000 1.100 250 Y CB 0.700 38.926 38.460 -0.390 0.000 1.192 250 Y HN 0.711 nan 8.280 nan 0.000 0.458 251 F N 1.905 121.430 119.950 -0.709 0.000 3.048 251 F HA -0.275 4.252 4.527 0.000 0.000 0.269 251 F C 1.472 176.569 175.800 -1.171 0.000 0.960 251 F CA 1.174 58.502 58.000 -1.119 0.000 0.909 251 F CB -1.518 37.118 39.000 -0.607 0.000 0.837 251 F HN 0.882 nan 8.300 nan 0.000 0.768 252 G N -0.803 107.476 108.800 -0.867 0.000 2.184 252 G HA2 -0.350 3.610 3.960 0.000 0.000 0.264 252 G HA3 -0.350 3.610 3.960 0.000 0.000 0.264 252 G C 0.177 175.037 174.900 -0.068 0.000 0.975 252 G CA 0.242 45.189 45.100 -0.255 0.000 0.642 252 G HN 0.456 nan 8.290 nan 0.000 0.536 253 M N 2.076 121.598 119.600 -0.130 0.000 2.101 253 M HA 0.376 4.857 4.480 0.000 0.000 0.340 253 M C -0.046 176.243 176.300 -0.019 0.000 1.057 253 M CA -0.203 55.099 55.300 0.003 0.000 0.984 253 M CB 1.540 33.990 32.600 -0.251 0.000 1.560 253 M HN 0.049 nan 8.290 nan 0.000 0.435 254 T N 1.699 116.321 114.554 0.113 0.000 2.856 254 T HA 0.197 4.547 4.350 0.000 0.000 0.292 254 T C 0.371 175.100 174.700 0.048 0.000 0.980 254 T CA -0.451 61.670 62.100 0.035 0.000 1.091 254 T CB 0.721 69.611 68.868 0.037 0.000 0.936 254 T HN 0.624 nan 8.240 nan 0.000 0.503 255 S N 2.378 117.976 115.700 -0.170 0.000 2.673 255 S HA 0.287 4.757 4.470 0.000 0.000 0.308 255 S C 1.661 176.190 174.600 -0.118 0.000 1.246 255 S CA 0.583 58.588 58.200 -0.326 0.000 1.077 255 S CB -0.236 62.430 63.200 -0.890 0.000 0.814 255 S HN 1.199 nan 8.310 nan 0.000 0.503 256 G N 2.320 111.224 108.800 0.174 0.000 2.168 256 G HA2 -0.318 3.643 3.960 0.000 0.000 0.263 256 G HA3 -0.318 3.643 3.960 0.000 0.000 0.263 256 G C 0.900 175.837 174.900 0.061 0.000 0.977 256 G CA 0.430 45.651 45.100 0.202 0.000 0.659 256 G HN 1.071 nan 8.290 nan 0.000 0.533 257 A N -0.760 122.079 122.820 0.032 0.000 1.969 257 A HA 0.262 4.582 4.320 0.000 0.000 0.218 257 A C 2.269 179.548 177.584 -0.509 0.000 1.169 257 A CA 1.944 53.872 52.037 -0.181 0.000 0.635 257 A CB -0.590 18.370 19.000 -0.067 0.000 0.810 257 A HN 1.772 nan 8.150 nan 0.000 0.445 258 c N -0.741 117.165 118.600 -1.157 0.000 4.356 258 c HA -0.141 4.429 4.570 0.000 0.000 0.296 258 c C 1.601 175.094 174.090 -0.995 0.000 1.424 258 c CA 1.156 56.731 56.329 -1.256 0.000 2.000 258 c CB -3.171 39.016 42.510 -0.540 0.000 1.262 258 c HN 0.874 nan 8.230 nan 0.000 0.789 259 T N -4.023 109.968 114.554 -0.939 0.000 3.044 259 T HA 0.304 4.655 4.350 0.000 0.000 0.260 259 T C 0.343 174.882 174.700 -0.269 0.000 1.019 259 T CA 0.295 62.132 62.100 -0.438 0.000 0.921 259 T CB 0.094 68.828 68.868 -0.223 0.000 1.053 259 T HN 0.821 nan 8.240 nan 0.000 0.533 260 W N 0.000 121.274 121.300 -0.044 0.000 2.388 260 W HA 0.000 4.660 4.660 0.000 0.000 0.303 260 W CA 0.000 57.316 57.345 -0.048 0.000 1.226 260 W CB 0.000 29.419 29.460 -0.069 0.000 1.126 260 W HN 0.000 nan 8.180 nan 0.000 0.535