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 3mx4_1_A DATA FIRST_RESID 2 DATA SEQUENCE HNKKFDRSEH VYRNDSFLEL IKDAVRFFSG TPVHSLPPPE RFQGAGVYAL DATA SEQUENCE YYTGHYSLYD EYSRINRKAY NLPIYVGKAV PAGWRQSRIS DHETRAGSEL DATA SEQUENCE SNRIREHGRN IAKTSNLDLC DFSCRFVIFE ATGSDMISTV QAALIKIYKP DATA SEQUENCE LWNTVVDGFG NHTPGAGRFA QAKSDWDVIH PGREWAEKCT GVHSEPYFIE DATA SEQUENCE ERIKQYFSKS NFT 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 2 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.355 175.328 0.045 0.000 0.993 2 H CA 0.000 56.084 56.048 0.059 0.000 1.023 2 H CB 0.000 29.811 29.762 0.083 0.000 1.292 3 N N 0.011 118.906 118.700 0.325 0.000 2.965 3 N HA -0.209 4.531 4.740 0.001 0.000 0.232 3 N C 0.427 176.008 175.510 0.119 0.000 0.913 3 N CA 2.062 55.215 53.050 0.172 0.000 0.981 3 N CB -2.017 nan 38.487 nan 0.000 1.077 3 N HN 0.858 nan 8.380 nan 0.000 0.589 4 K N 0.494 120.971 120.400 0.129 0.000 2.513 4 K HA 0.573 4.894 4.320 0.001 0.000 0.251 4 K C -0.375 176.257 176.600 0.053 0.000 0.939 4 K CA -0.339 55.994 56.287 0.077 0.000 0.793 4 K CB 1.585 34.132 32.500 0.078 0.000 1.241 4 K HN 0.595 nan 8.250 nan 0.000 0.431 5 K N 3.650 124.068 120.400 0.029 0.000 2.559 5 K HA -0.030 4.291 4.320 0.001 0.000 0.279 5 K C -0.865 175.790 176.600 0.092 0.000 0.967 5 K CA -0.065 56.242 56.287 0.033 0.000 1.000 5 K CB 0.232 32.749 32.500 0.028 0.000 0.890 5 K HN 0.577 nan 8.250 nan 0.000 0.501 6 F N 2.981 122.904 119.950 -0.045 0.000 2.399 6 F HA 0.206 4.734 4.527 0.001 0.000 0.342 6 F C -0.279 175.523 175.800 0.003 0.000 1.106 6 F CA 0.368 58.358 58.000 -0.018 0.000 1.196 6 F CB 0.917 39.883 39.000 -0.056 0.000 1.163 6 F HN 0.729 nan 8.300 nan 0.000 0.547 7 D N 5.320 125.335 120.400 -0.641 0.000 2.266 7 D HA 0.099 4.740 4.640 0.001 0.000 0.218 7 D C 0.537 176.548 176.300 -0.482 0.000 1.311 7 D CA -0.422 53.356 54.000 -0.369 0.000 0.918 7 D CB 0.547 41.270 40.800 -0.127 0.000 1.530 7 D HN 0.601 nan 8.370 nan 0.000 0.514 8 R N 1.133 121.324 120.500 -0.515 0.000 2.140 8 R HA -0.178 4.163 4.340 0.001 0.000 0.250 8 R C 1.578 177.821 176.300 -0.096 0.000 1.150 8 R CA 1.737 57.648 56.100 -0.315 0.000 0.966 8 R CB -0.393 29.846 30.300 -0.101 0.000 0.869 8 R HN 0.403 nan 8.270 nan 0.000 0.445 9 S N 0.550 116.215 115.700 -0.059 0.000 2.382 9 S HA -0.116 4.355 4.470 0.001 0.000 0.228 9 S C 1.259 175.867 174.600 0.014 0.000 1.027 9 S CA 1.053 59.246 58.200 -0.012 0.000 0.991 9 S CB -0.009 63.180 63.200 -0.018 0.000 0.823 9 S HN 0.364 nan 8.310 nan 0.000 0.469 10 E N -0.329 119.883 120.200 0.020 0.000 2.526 10 E HA -0.052 4.299 4.350 0.001 0.000 0.198 10 E C 0.488 177.017 176.600 -0.119 0.000 1.091 10 E CA 0.457 56.836 56.400 -0.034 0.000 0.880 10 E CB -0.067 29.586 29.700 -0.079 0.000 0.873 10 E HN 0.707 nan 8.360 nan 0.000 0.527 11 H N -0.933 118.095 119.070 -0.069 0.000 3.233 11 H HA 0.163 4.720 4.556 0.001 0.000 0.263 11 H C 0.004 175.332 175.328 0.001 0.000 1.168 11 H CA -0.128 55.895 56.048 -0.041 0.000 1.159 11 H CB 1.164 30.885 29.762 -0.067 0.000 1.593 11 H HN -0.093 nan 8.280 nan 0.000 0.580 12 V N 1.725 121.703 119.914 0.107 0.000 2.498 12 V HA 0.067 4.188 4.120 0.001 0.000 0.279 12 V C -0.503 175.665 176.094 0.123 0.000 1.048 12 V CA -0.344 62.009 62.300 0.088 0.000 0.967 12 V CB 1.111 32.958 31.823 0.041 0.000 0.988 12 V HN 0.256 nan 8.190 nan 0.000 0.473 13 Y N 5.828 126.118 120.300 -0.018 0.000 2.331 13 Y HA 0.630 5.180 4.550 0.001 0.000 0.334 13 Y C 0.222 176.103 175.900 -0.033 0.000 0.960 13 Y CA -0.862 57.221 58.100 -0.027 0.000 1.130 13 Y CB 0.944 39.380 38.460 -0.039 0.000 1.164 13 Y HN 0.626 nan 8.280 nan 0.000 0.458 14 R N 4.434 124.609 120.500 -0.542 0.000 2.562 14 R HA 0.421 4.762 4.340 0.001 0.000 0.298 14 R C -1.448 174.395 176.300 -0.763 0.000 0.961 14 R CA -1.122 54.663 56.100 -0.524 0.000 0.881 14 R CB 1.607 31.762 30.300 -0.242 0.000 1.159 14 R HN 0.544 nan 8.270 nan 0.000 0.450 15 N N 1.942 120.316 118.700 -0.545 0.000 2.607 15 N HA 0.077 4.818 4.740 0.001 0.000 0.271 15 N C -0.850 174.625 175.510 -0.057 0.000 1.142 15 N CA -0.138 52.750 53.050 -0.270 0.000 0.810 15 N CB 1.357 39.763 38.487 -0.136 0.000 1.306 15 N HN 0.541 nan 8.380 nan 0.000 0.536 16 D N 0.318 120.689 120.400 -0.047 0.000 2.144 16 D HA -0.091 4.550 4.640 0.001 0.000 0.200 16 D C 1.592 177.920 176.300 0.046 0.000 0.978 16 D CA 1.103 55.102 54.000 -0.002 0.000 0.833 16 D CB 0.199 40.990 40.800 -0.015 0.000 0.961 16 D HN 0.350 nan 8.370 nan 0.000 0.470 17 S N 0.098 115.827 115.700 0.047 0.000 2.381 17 S HA -0.237 4.234 4.470 0.001 0.000 0.230 17 S C 1.609 176.273 174.600 0.107 0.000 1.052 17 S CA 0.923 59.158 58.200 0.059 0.000 1.068 17 S CB -0.490 62.737 63.200 0.045 0.000 0.918 17 S HN 0.251 nan 8.310 nan 0.000 0.448 18 F N 1.774 121.727 119.950 0.005 0.000 2.186 18 F HA 0.072 4.599 4.527 0.001 0.000 0.299 18 F C 1.829 177.638 175.800 0.016 0.000 1.090 18 F CA 0.710 58.726 58.000 0.026 0.000 1.307 18 F CB -0.391 38.639 39.000 0.051 0.000 1.019 18 F HN 0.107 nan 8.300 nan 0.000 0.489 19 L N -0.527 120.853 121.223 0.260 0.000 2.046 19 L HA -0.203 4.138 4.340 0.001 0.000 0.208 19 L C 2.289 179.228 176.870 0.115 0.000 1.077 19 L CA 1.526 56.458 54.840 0.153 0.000 0.747 19 L CB -0.813 41.287 42.059 0.067 0.000 0.896 19 L HN 0.104 nan 8.230 nan 0.000 0.432 20 E N 0.134 120.385 120.200 0.086 0.000 2.051 20 E HA -0.243 4.108 4.350 0.001 0.000 0.192 20 E C 2.208 178.844 176.600 0.061 0.000 0.991 20 E CA 0.940 57.376 56.400 0.060 0.000 0.799 20 E CB -0.139 29.585 29.700 0.040 0.000 0.748 20 E HN 0.261 nan 8.360 nan 0.000 0.449 21 L N 1.208 122.459 121.223 0.046 0.000 2.043 21 L HA -0.218 4.123 4.340 0.001 0.000 0.212 21 L C 2.043 178.951 176.870 0.063 0.000 1.075 21 L CA 1.748 56.595 54.840 0.011 0.000 0.752 21 L CB -0.563 41.430 42.059 -0.109 0.000 0.891 21 L HN 0.215 nan 8.230 nan 0.000 0.432 22 I N -0.285 120.354 120.570 0.116 0.000 2.252 22 I HA -0.289 3.882 4.170 0.001 0.000 0.245 22 I C 2.599 178.787 176.117 0.119 0.000 1.102 22 I CA 0.970 62.352 61.300 0.136 0.000 1.385 22 I CB -0.291 37.808 38.000 0.165 0.000 1.064 22 I HN 0.201 nan 8.210 nan 0.000 0.414 23 K N 0.485 120.944 120.400 0.098 0.000 2.063 23 K HA -0.271 4.049 4.320 0.001 0.000 0.208 23 K C 1.749 178.418 176.600 0.114 0.000 1.048 23 K CA 2.165 58.505 56.287 0.088 0.000 0.928 23 K CB -0.200 32.340 32.500 0.067 0.000 0.713 23 K HN 0.270 nan 8.250 nan 0.000 0.442 24 D N -0.099 120.366 120.400 0.109 0.000 2.097 24 D HA -0.143 4.498 4.640 0.001 0.000 0.195 24 D C 1.695 178.111 176.300 0.193 0.000 0.989 24 D CA 1.478 55.552 54.000 0.123 0.000 0.827 24 D CB 0.033 40.880 40.800 0.078 0.000 0.966 24 D HN 0.230 nan 8.370 nan 0.000 0.456 25 A N -0.146 122.800 122.820 0.209 0.000 1.902 25 A HA -0.125 4.196 4.320 0.001 0.000 0.217 25 A C 2.485 180.304 177.584 0.391 0.000 1.181 25 A CA 1.546 53.783 52.037 0.333 0.000 0.623 25 A CB -0.891 18.346 19.000 0.395 0.000 0.818 25 A HN 0.238 nan 8.150 nan 0.000 0.443 26 V N -0.189 119.888 119.914 0.273 0.000 2.332 26 V HA -0.250 3.870 4.120 0.001 0.000 0.248 26 V C 2.670 178.937 176.094 0.288 0.000 1.055 26 V CA 2.290 64.739 62.300 0.248 0.000 1.038 26 V CB -0.721 31.182 31.823 0.134 0.000 0.651 26 V HN 0.556 nan 8.190 nan 0.000 0.450 27 R N -1.335 119.307 120.500 0.237 0.000 2.115 27 R HA -0.119 4.221 4.340 0.001 0.000 0.226 27 R C 2.241 178.681 176.300 0.233 0.000 1.100 27 R CA 1.456 57.680 56.100 0.207 0.000 0.980 27 R CB -0.314 30.076 30.300 0.149 0.000 0.875 27 R HN 0.534 nan 8.270 nan 0.000 0.445 28 F N 0.541 120.569 119.950 0.131 0.000 2.126 28 F HA -0.250 4.278 4.527 0.001 0.000 0.299 28 F C 1.854 177.723 175.800 0.116 0.000 1.096 28 F CA 1.416 59.468 58.000 0.088 0.000 1.255 28 F CB -0.515 38.523 39.000 0.064 0.000 0.997 28 F HN -0.035 nan 8.300 nan 0.000 0.479 29 F N 0.802 120.820 119.950 0.112 0.000 2.069 29 F HA -0.263 4.265 4.527 0.001 0.000 0.298 29 F C 2.579 178.343 175.800 -0.060 0.000 1.113 29 F CA 2.229 60.241 58.000 0.020 0.000 1.214 29 F CB -0.857 38.252 39.000 0.182 0.000 0.978 29 F HN -0.101 nan 8.300 nan 0.000 0.474 30 S N -0.291 115.609 115.700 0.333 0.000 2.440 30 S HA -0.168 4.303 4.470 0.001 0.000 0.240 30 S C 1.834 176.424 174.600 -0.017 0.000 1.014 30 S CA 1.156 59.488 58.200 0.220 0.000 0.980 30 S CB -0.910 62.444 63.200 0.256 0.000 0.775 30 S HN 0.612 nan 8.310 nan 0.000 0.499 31 G N 1.364 110.075 108.800 -0.148 0.000 3.453 31 G HA2 0.243 4.203 3.960 0.001 0.000 0.263 31 G HA3 0.243 4.203 3.960 0.001 0.000 0.263 31 G C 0.364 175.041 174.900 -0.372 0.000 1.060 31 G CA -0.069 44.905 45.100 -0.211 0.000 0.793 31 G HN 0.519 nan 8.290 nan 0.000 0.532 32 T N -0.317 113.916 114.554 -0.535 0.000 2.868 32 T HA 0.492 4.842 4.350 0.001 0.000 0.292 32 T C -2.734 171.663 174.700 -0.506 0.000 1.028 32 T CA -1.587 60.136 62.100 -0.628 0.000 1.059 32 T CB 1.701 70.080 68.868 -0.815 0.000 0.991 32 T HN -0.147 nan 8.240 nan 0.000 0.531 33 P HA 0.294 nan 4.420 nan 0.000 0.271 33 P C -0.708 176.253 177.300 -0.565 0.000 1.216 33 P CA -0.522 62.291 63.100 -0.478 0.000 0.776 33 P CB 0.393 31.821 31.700 -0.453 0.000 0.881 34 V N 4.064 123.639 119.914 -0.563 0.000 2.546 34 V HA 0.236 4.357 4.120 0.001 0.000 0.284 34 V C 0.248 175.966 176.094 -0.627 0.000 1.050 34 V CA 0.044 61.999 62.300 -0.575 0.000 0.981 34 V CB 0.217 31.573 31.823 -0.779 0.000 0.990 34 V HN 0.616 nan 8.190 nan 0.000 0.474 35 H N 0.665 119.634 119.070 -0.167 0.000 2.855 35 H HA 0.521 5.077 4.556 0.001 0.000 0.363 35 H C 0.301 175.621 175.328 -0.013 0.000 1.185 35 H CA -0.382 55.632 56.048 -0.056 0.000 1.174 35 H CB 1.621 31.412 29.762 0.049 0.000 1.857 35 H HN 0.786 nan 8.280 nan 0.000 0.565 36 S N 0.796 116.616 115.700 0.200 0.000 2.563 36 S HA 0.025 4.496 4.470 0.001 0.000 0.269 36 S C -0.205 174.510 174.600 0.191 0.000 1.364 36 S CA -0.534 57.764 58.200 0.164 0.000 1.010 36 S CB 0.430 63.714 63.200 0.141 0.000 0.877 36 S HN 0.403 nan 8.310 nan 0.000 0.549 37 L N 2.597 123.938 121.223 0.197 0.000 2.294 37 L HA 0.607 4.948 4.340 0.001 0.000 0.283 37 L C -2.408 174.544 176.870 0.137 0.000 1.015 37 L CA -2.127 52.824 54.840 0.186 0.000 0.831 37 L CB 0.971 43.172 42.059 0.238 0.000 1.217 37 L HN 0.563 nan 8.230 nan 0.000 0.420 38 P HA 0.499 nan 4.420 nan 0.000 0.279 38 P C -2.885 174.469 177.300 0.090 0.000 1.276 38 P CA -1.946 61.201 63.100 0.079 0.000 0.801 38 P CB -0.128 31.589 31.700 0.028 0.000 1.127 39 P HA 0.129 nan 4.420 nan 0.000 0.272 39 P C -1.595 175.701 177.300 -0.006 0.000 1.223 39 P CA -1.209 61.914 63.100 0.039 0.000 0.784 39 P CB -0.797 30.947 31.700 0.072 0.000 0.923 40 P HA -0.060 nan 4.420 nan 0.000 0.225 40 P C -0.113 177.180 177.300 -0.012 0.000 1.148 40 P CA 1.393 64.473 63.100 -0.033 0.000 0.779 40 P CB 0.584 32.254 31.700 -0.050 0.000 0.780 41 E N -0.699 119.502 120.200 0.002 0.000 2.340 41 E HA 0.355 4.705 4.350 0.001 0.000 0.273 41 E C -0.136 176.553 176.600 0.148 0.000 0.891 41 E CA -0.942 55.492 56.400 0.056 0.000 0.757 41 E CB 2.140 31.871 29.700 0.052 0.000 1.231 41 E HN -0.065 nan 8.360 nan 0.000 0.439 42 R N 1.598 122.148 120.500 0.083 0.000 2.560 42 R HA 0.512 4.852 4.340 0.001 0.000 0.270 42 R C -0.339 176.040 176.300 0.131 0.000 1.074 42 R CA -0.126 55.971 56.100 -0.004 0.000 1.140 42 R CB 0.304 30.556 30.300 -0.079 0.000 1.073 42 R HN 0.454 nan 8.270 nan 0.000 0.527 43 F N -2.459 117.445 119.950 -0.076 0.000 2.713 43 F HA 0.365 4.893 4.527 0.001 0.000 0.311 43 F C -0.913 174.865 175.800 -0.037 0.000 1.141 43 F CA -1.408 56.567 58.000 -0.041 0.000 0.939 43 F CB 1.185 40.172 39.000 -0.022 0.000 1.325 43 F HN 0.233 nan 8.300 nan 0.000 0.453 44 Q N 0.811 120.688 119.800 0.127 0.000 2.260 44 Q HA 0.691 5.031 4.340 0.001 0.000 0.242 44 Q C -0.109 175.988 176.000 0.161 0.000 0.932 44 Q CA -0.193 55.639 55.803 0.049 0.000 0.891 44 Q CB 1.792 30.568 28.738 0.063 0.000 1.222 44 Q HN 1.232 nan 8.270 nan 0.000 0.453 45 G N -0.303 108.550 108.800 0.089 0.000 2.334 45 G HA2 0.356 4.317 3.960 0.001 0.000 0.566 45 G HA3 0.356 4.317 3.960 0.001 0.000 0.566 45 G C -1.852 173.138 174.900 0.150 0.000 1.413 45 G CA -0.445 44.755 45.100 0.166 0.000 0.993 45 G HN 0.707 nan 8.290 nan 0.000 0.642 46 A N -0.730 122.208 122.820 0.196 0.000 2.386 46 A HA 1.220 5.541 4.320 0.001 0.000 0.308 46 A C 0.680 178.468 177.584 0.339 0.000 1.128 46 A CA 0.390 52.559 52.037 0.219 0.000 0.789 46 A CB 1.688 20.791 19.000 0.172 0.000 1.325 46 A HN 2.807 nan 8.150 nan 0.000 0.437 47 G N -1.425 107.609 108.800 0.390 0.000 2.399 47 G HA2 0.515 4.476 3.960 0.001 0.000 0.256 47 G HA3 0.515 4.476 3.960 0.001 0.000 0.256 47 G C -1.655 173.548 174.900 0.505 0.000 1.236 47 G CA 0.245 45.689 45.100 0.573 0.000 0.914 47 G HN 1.360 nan 8.290 nan 0.000 0.482 48 V N 0.534 120.812 119.914 0.608 0.000 2.914 48 V HA 0.877 4.997 4.120 0.001 0.000 0.314 48 V C -0.766 175.716 176.094 0.648 0.000 1.084 48 V CA -0.550 62.015 62.300 0.441 0.000 0.963 48 V CB 1.529 33.566 31.823 0.357 0.000 1.025 48 V HN 1.252 nan 8.190 nan 0.000 0.432 49 Y N 0.674 121.235 120.300 0.434 0.000 2.625 49 Y HA 0.952 5.503 4.550 0.001 0.000 0.338 49 Y C -0.598 175.533 175.900 0.385 0.000 1.123 49 Y CA -1.247 57.174 58.100 0.535 0.000 1.046 49 Y CB 1.664 40.383 38.460 0.431 0.000 1.299 49 Y HN 0.814 nan 8.280 nan 0.000 0.464 50 A N 1.887 125.059 122.820 0.586 0.000 2.486 50 A HA 0.778 5.099 4.320 0.001 0.000 0.300 50 A C -2.397 175.256 177.584 0.114 0.000 1.048 50 A CA -0.688 51.460 52.037 0.184 0.000 0.696 50 A CB 1.660 20.735 19.000 0.124 0.000 1.278 50 A HN 0.609 nan 8.150 nan 0.000 0.405 51 L N 1.804 122.985 121.223 -0.069 0.000 2.341 51 L HA 0.643 4.984 4.340 0.001 0.000 0.278 51 L C -1.124 175.573 176.870 -0.288 0.000 1.005 51 L CA -0.335 54.531 54.840 0.043 0.000 0.818 51 L CB 1.030 43.233 42.059 0.240 0.000 1.259 51 L HN 0.678 nan 8.230 nan 0.000 0.418 52 Y N 2.488 122.845 120.300 0.095 0.000 2.509 52 Y HA 0.521 5.071 4.550 0.001 0.000 0.341 52 Y C -0.807 175.019 175.900 -0.123 0.000 1.038 52 Y CA -0.615 57.475 58.100 -0.016 0.000 1.089 52 Y CB 1.829 40.372 38.460 0.138 0.000 1.241 52 Y HN 0.448 nan 8.280 nan 0.000 0.468 53 Y N 0.886 120.976 120.300 -0.351 0.000 2.393 53 Y HA 0.451 5.002 4.550 0.001 0.000 0.341 53 Y C 0.344 176.070 175.900 -0.289 0.000 0.988 53 Y CA -1.077 56.650 58.100 -0.623 0.000 1.078 53 Y CB 1.919 39.819 38.460 -0.933 0.000 1.203 53 Y HN 0.688 nan 8.280 nan 0.000 0.453 54 T N 0.587 114.612 114.554 -0.881 0.000 3.209 54 T HA 0.396 4.747 4.350 0.001 0.000 0.295 54 T C 0.603 174.786 174.700 -0.863 0.000 0.977 54 T CA 0.114 61.844 62.100 -0.617 0.000 0.922 54 T CB -0.212 68.471 68.868 -0.308 0.000 1.152 54 T HN 0.761 nan 8.240 nan 0.000 0.527 55 G N 0.207 108.056 108.800 -1.586 0.000 2.508 55 G HA2 0.438 4.399 3.960 0.001 0.000 0.278 55 G HA3 0.438 4.399 3.960 0.001 0.000 0.278 55 G C 0.127 174.694 174.900 -0.556 0.000 1.389 55 G CA -0.536 44.018 45.100 -0.910 0.000 1.050 55 G HN 0.503 nan 8.290 nan 0.000 0.522 56 H N -1.739 117.438 119.070 0.179 0.000 3.233 56 H HA 0.074 4.630 4.556 0.001 0.000 0.263 56 H C -0.340 175.145 175.328 0.262 0.000 1.168 56 H CA -0.659 55.505 56.048 0.194 0.000 1.159 56 H CB 0.308 30.121 29.762 0.084 0.000 1.593 56 H HN 0.434 nan 8.280 nan 0.000 0.580 57 Y N 3.998 124.503 120.300 0.341 0.000 2.996 57 Y HA -0.231 4.319 4.550 0.001 0.000 0.347 57 Y C 1.747 177.713 175.900 0.110 0.000 1.276 57 Y CA 0.407 58.624 58.100 0.196 0.000 1.601 57 Y CB 0.822 39.378 38.460 0.161 0.000 1.193 57 Y HN 0.146 nan 8.280 nan 0.000 0.582 58 S N 4.903 120.281 115.700 -0.537 0.000 2.370 58 S HA -0.243 4.228 4.470 0.001 0.000 0.226 58 S C 1.773 176.172 174.600 -0.336 0.000 1.033 58 S CA 1.671 59.666 58.200 -0.342 0.000 1.011 58 S CB -0.628 62.392 63.200 -0.300 0.000 0.852 58 S HN 0.801 nan 8.310 nan 0.000 0.457 59 L N -0.904 119.953 121.223 -0.610 0.000 2.265 59 L HA -0.023 4.318 4.340 0.001 0.000 0.215 59 L C 1.647 178.637 176.870 0.199 0.000 1.117 59 L CA 1.045 55.745 54.840 -0.233 0.000 0.782 59 L CB -0.527 41.351 42.059 -0.301 0.000 0.914 59 L HN 0.349 nan 8.230 nan 0.000 0.441 60 Y N -2.060 118.340 120.300 0.166 0.000 2.531 60 Y HA 0.082 4.633 4.550 0.001 0.000 0.249 60 Y C 1.745 177.772 175.900 0.212 0.000 1.168 60 Y CA -1.081 57.213 58.100 0.323 0.000 1.226 60 Y CB -0.528 38.198 38.460 0.443 0.000 1.177 60 Y HN 0.078 nan 8.280 nan 0.000 0.527 61 D N 1.207 121.710 120.400 0.171 0.000 2.190 61 D HA -0.226 4.414 4.640 0.001 0.000 0.200 61 D C 1.926 178.195 176.300 -0.053 0.000 0.992 61 D CA 1.439 55.489 54.000 0.083 0.000 0.854 61 D CB 0.206 41.027 40.800 0.035 0.000 0.936 61 D HN 0.470 nan 8.370 nan 0.000 0.462 62 E N -1.469 118.553 120.200 -0.297 0.000 2.160 62 E HA -0.224 4.127 4.350 0.001 0.000 0.195 62 E C 1.773 178.239 176.600 -0.224 0.000 0.991 62 E CA 0.747 56.894 56.400 -0.422 0.000 0.810 62 E CB -0.124 29.006 29.700 -0.950 0.000 0.742 62 E HN 0.447 nan 8.360 nan 0.000 0.466 63 Y N 0.476 120.759 120.300 -0.029 0.000 2.256 63 Y HA -0.240 4.310 4.550 0.001 0.000 0.288 63 Y C 2.807 178.662 175.900 -0.075 0.000 1.155 63 Y CA 1.386 59.517 58.100 0.053 0.000 1.203 63 Y CB -0.670 37.904 38.460 0.189 0.000 0.980 63 Y HN 0.154 nan 8.280 nan 0.000 0.530 64 S N 0.421 116.108 115.700 -0.021 0.000 2.399 64 S HA -0.201 4.269 4.470 0.001 0.000 0.231 64 S C 1.860 176.410 174.600 -0.083 0.000 1.022 64 S CA 1.168 59.263 58.200 -0.175 0.000 0.983 64 S CB -0.371 62.599 63.200 -0.383 0.000 0.803 64 S HN 0.519 nan 8.310 nan 0.000 0.480 65 R N 0.757 121.230 120.500 -0.045 0.000 2.080 65 R HA 0.320 4.660 4.340 0.001 0.000 0.222 65 R C 2.323 178.612 176.300 -0.017 0.000 1.107 65 R CA 1.125 57.206 56.100 -0.032 0.000 0.980 65 R CB -0.569 29.712 30.300 -0.031 0.000 0.879 65 R HN 0.399 nan 8.270 nan 0.000 0.439 66 I N 1.637 122.218 120.570 0.019 0.000 2.315 66 I HA -0.224 3.946 4.170 0.001 0.000 0.248 66 I C 0.835 176.974 176.117 0.037 0.000 1.117 66 I CA 1.433 62.772 61.300 0.064 0.000 1.404 66 I CB -0.251 37.840 38.000 0.153 0.000 1.071 66 I HN 0.235 nan 8.210 nan 0.000 0.419 67 N N 0.099 118.805 118.700 0.009 0.000 2.295 67 N HA 0.019 4.759 4.740 0.001 0.000 0.221 67 N C 1.480 176.842 175.510 -0.247 0.000 1.129 67 N CA -0.263 52.712 53.050 -0.124 0.000 0.836 67 N CB 0.300 38.736 38.487 -0.083 0.000 1.040 67 N HN 0.117 nan 8.380 nan 0.000 0.494 68 R N 1.559 121.963 120.500 -0.159 0.000 2.070 68 R HA -0.010 4.331 4.340 0.001 0.000 0.233 68 R C 1.339 177.523 176.300 -0.193 0.000 1.137 68 R CA 1.675 57.682 56.100 -0.155 0.000 0.945 68 R CB 0.159 30.407 30.300 -0.086 0.000 0.845 68 R HN 0.035 nan 8.270 nan 0.000 0.430 69 K N -1.330 118.965 120.400 -0.174 0.000 2.354 69 K HA 0.344 4.665 4.320 0.001 0.000 0.194 69 K C -0.294 176.184 176.600 -0.203 0.000 1.045 69 K CA 0.606 56.801 56.287 -0.153 0.000 1.026 69 K CB 1.371 33.816 32.500 -0.093 0.000 0.866 69 K HN 0.230 nan 8.250 nan 0.000 0.530 70 A N 0.401 123.052 122.820 -0.281 0.000 2.608 70 A HA 0.512 4.833 4.320 0.001 0.000 0.292 70 A C -1.789 175.532 177.584 -0.439 0.000 1.066 70 A CA -0.760 51.097 52.037 -0.300 0.000 0.676 70 A CB 0.452 19.378 19.000 -0.124 0.000 1.277 70 A HN 0.131 nan 8.150 nan 0.000 0.413 71 Y N 2.416 122.571 120.300 -0.242 0.000 2.636 71 Y HA 0.166 4.717 4.550 0.001 0.000 0.341 71 Y C 1.203 176.936 175.900 -0.278 0.000 1.169 71 Y CA -0.220 57.621 58.100 -0.432 0.000 1.498 71 Y CB 0.137 38.062 38.460 -0.891 0.000 1.362 71 Y HN 0.685 nan 8.280 nan 0.000 0.494 72 N N 1.336 120.056 118.700 0.032 0.000 2.436 72 N HA 0.050 4.791 4.740 0.001 0.000 0.178 72 N C -0.458 175.162 175.510 0.183 0.000 1.026 72 N CA 0.429 53.555 53.050 0.127 0.000 0.880 72 N CB 0.473 39.034 38.487 0.123 0.000 1.061 72 N HN 0.343 nan 8.380 nan 0.000 0.434 73 L N 2.629 124.007 121.223 0.260 0.000 2.372 73 L HA 0.524 4.865 4.340 0.001 0.000 0.274 73 L C -2.719 174.245 176.870 0.156 0.000 0.988 73 L CA -2.041 52.922 54.840 0.205 0.000 0.833 73 L CB 1.932 44.208 42.059 0.361 0.000 1.236 73 L HN -0.114 nan 8.230 nan 0.000 0.410 74 P HA 0.233 nan 4.420 nan 0.000 0.277 74 P C 0.552 177.654 177.300 -0.331 0.000 1.240 74 P CA -0.144 62.645 63.100 -0.518 0.000 0.798 74 P CB 1.512 32.806 31.700 -0.677 0.000 0.979 75 I N 0.533 120.807 120.570 -0.493 0.000 3.645 75 I HA 0.132 4.303 4.170 0.001 0.000 0.300 75 I C -0.415 175.494 176.117 -0.348 0.000 1.260 75 I CA 0.313 61.233 61.300 -0.634 0.000 1.365 75 I CB 0.218 37.497 38.000 -1.202 0.000 1.077 75 I HN 0.218 nan 8.210 nan 0.000 0.439 76 Y N -0.496 119.594 120.300 -0.349 0.000 2.521 76 Y HA 0.486 5.036 4.550 0.001 0.000 0.332 76 Y C -1.564 174.253 175.900 -0.138 0.000 1.121 76 Y CA -1.096 56.930 58.100 -0.123 0.000 1.037 76 Y CB 1.468 39.954 38.460 0.043 0.000 1.330 76 Y HN -0.354 nan 8.280 nan 0.000 0.452 77 V N 5.087 124.512 119.914 -0.815 0.000 2.588 77 V HA 0.923 5.044 4.120 0.001 0.000 0.304 77 V C 0.019 175.459 176.094 -1.089 0.000 1.042 77 V CA -0.011 61.851 62.300 -0.730 0.000 0.877 77 V CB 1.409 32.959 31.823 -0.455 0.000 0.996 77 V HN 1.010 nan 8.190 nan 0.000 0.425 78 G N 3.504 111.613 108.800 -1.151 0.000 3.015 78 G HA2 0.854 4.815 3.960 0.001 0.000 0.281 78 G HA3 0.854 4.815 3.960 0.001 0.000 0.281 78 G C -1.299 173.154 174.900 -0.745 0.000 1.386 78 G CA -0.758 43.768 45.100 -0.957 0.000 0.959 78 G HN 0.795 nan 8.290 nan 0.000 0.522 79 K N -2.081 118.192 120.400 -0.211 0.000 2.509 79 K HA 0.807 5.128 4.320 0.001 0.000 0.266 79 K C -1.549 175.196 176.600 0.242 0.000 0.987 79 K CA -0.990 55.327 56.287 0.049 0.000 0.868 79 K CB 2.413 34.910 32.500 -0.004 0.000 1.421 79 K HN 1.189 nan 8.250 nan 0.000 0.444 80 A N 1.693 124.662 122.820 0.249 0.000 2.476 80 A HA 0.446 4.766 4.320 0.001 0.000 0.280 80 A C -1.608 176.071 177.584 0.159 0.000 1.081 80 A CA -0.702 51.458 52.037 0.205 0.000 0.753 80 A CB 1.588 20.719 19.000 0.217 0.000 1.248 80 A HN 0.409 nan 8.150 nan 0.000 0.424 81 V N 4.341 124.321 119.914 0.111 0.000 2.617 81 V HA 0.617 4.737 4.120 0.001 0.000 0.298 81 V C -2.002 174.140 176.094 0.080 0.000 1.048 81 V CA -1.796 60.558 62.300 0.090 0.000 0.964 81 V CB 1.843 33.701 31.823 0.058 0.000 1.004 81 V HN 0.839 nan 8.190 nan 0.000 0.466 82 P HA 0.152 nan 4.420 nan 0.000 0.272 82 P C 0.348 177.675 177.300 0.045 0.000 1.223 82 P CA -0.050 63.089 63.100 0.065 0.000 0.784 82 P CB 0.784 32.526 31.700 0.069 0.000 0.923 83 A N 2.569 125.409 122.820 0.033 0.000 2.148 83 A HA -0.047 4.273 4.320 0.001 0.000 0.222 83 A C 1.507 179.103 177.584 0.020 0.000 1.161 83 A CA 1.130 53.180 52.037 0.021 0.000 0.662 83 A CB -1.752 17.255 19.000 0.012 0.000 0.799 83 A HN 0.774 nan 8.150 nan 0.000 0.466 84 G N -1.802 107.014 108.800 0.025 0.000 2.721 84 G HA2 0.142 4.102 3.960 0.001 0.000 0.291 84 G HA3 0.142 4.102 3.960 0.001 0.000 0.291 84 G C 0.213 175.124 174.900 0.018 0.000 0.451 84 G CA 0.851 45.965 45.100 0.023 0.000 1.150 84 G HN 1.310 nan 8.290 nan 0.000 0.217 85 W N 1.230 122.537 121.300 0.012 0.000 3.207 85 W HA 0.901 5.561 4.660 0.001 0.000 0.340 85 W C 0.647 177.170 176.519 0.007 0.000 1.336 85 W CA -0.636 56.714 57.345 0.009 0.000 1.097 85 W CB -0.041 29.422 29.460 0.005 0.000 1.671 85 W HN 1.328 nan 8.180 nan 0.000 0.636 86 R N 0.281 120.783 120.500 0.004 0.000 2.543 86 R HA 0.441 4.782 4.340 0.001 0.000 0.280 86 R C -0.211 176.091 176.300 0.003 0.000 0.885 86 R CA 1.605 57.706 56.100 0.002 0.000 1.130 86 R CB -1.823 28.477 30.300 -0.000 0.000 0.871 86 R HN 2.570 nan 8.270 nan 0.000 0.424 87 Q N 0.280 120.082 119.800 0.003 0.000 2.451 87 Q HA 0.786 5.126 4.340 0.001 0.000 0.281 87 Q C 0.101 176.102 176.000 0.002 0.000 1.099 87 Q CA -0.174 55.631 55.803 0.003 0.000 0.806 87 Q CB 1.961 30.702 28.738 0.005 0.000 1.419 87 Q HN 2.259 nan 8.270 nan 0.000 0.427 88 S N 0.582 116.283 115.700 0.002 0.000 2.397 88 S HA 0.321 4.792 4.470 0.001 0.000 0.190 88 S C -0.702 173.899 174.600 0.002 0.000 1.100 88 S CA -0.721 57.480 58.200 0.002 0.000 1.150 88 S CB 0.785 63.986 63.200 0.000 0.000 1.302 88 S HN 0.646 nan 8.310 nan 0.000 0.417 89 R N 2.362 122.864 120.500 0.003 0.000 2.998 89 R HA 0.347 4.688 4.340 0.001 0.000 0.274 89 R C 0.400 176.702 176.300 0.003 0.000 1.393 89 R CA 0.929 57.032 56.100 0.004 0.000 0.983 89 R CB -1.693 28.610 30.300 0.006 0.000 1.111 89 R HN 0.942 nan 8.270 nan 0.000 0.514 90 I N -1.255 119.317 120.570 0.003 0.000 3.673 90 I HA 0.645 4.816 4.170 0.001 0.000 0.294 90 I C 0.011 176.129 176.117 0.002 0.000 1.163 90 I CA -0.343 60.958 61.300 0.002 0.000 1.138 90 I CB 0.388 nan 38.000 nan 0.000 1.348 90 I HN 0.354 nan 8.210 nan 0.000 0.455 91 S N 0.685 116.386 115.700 0.001 0.000 2.434 91 S HA 0.640 5.111 4.470 0.001 0.000 0.318 91 S C 0.513 175.113 174.600 -0.001 0.000 1.062 91 S CA 0.925 59.125 58.200 0.000 0.000 1.116 91 S CB -0.706 nan 63.200 nan 0.000 0.977 91 S HN 2.668 nan 8.310 nan 0.000 0.480 92 D N -0.301 120.099 120.400 -0.001 0.000 2.723 92 D HA 0.085 4.726 4.640 0.001 0.000 0.236 92 D C 0.599 176.899 176.300 0.000 0.000 1.138 92 D CA 1.789 55.789 54.000 -0.000 0.000 0.676 92 D CB -2.465 nan 40.800 nan 0.000 1.069 92 D HN 2.135 nan 8.370 nan 0.000 0.430 93 H N -2.570 116.500 119.070 -0.000 0.000 2.990 93 H HA 0.539 5.096 4.556 0.001 0.000 0.383 93 H C 2.082 177.410 175.328 0.001 0.000 1.439 93 H CA 2.304 58.352 56.048 0.000 0.000 1.442 93 H CB -0.351 29.410 29.762 -0.001 0.000 1.424 93 H HN 1.750 nan 8.280 nan 0.000 0.597 94 E N 0.153 120.354 120.200 0.002 0.000 2.033 94 E HA -0.015 4.336 4.350 0.001 0.000 0.199 94 E C 2.201 178.802 176.600 0.003 0.000 1.011 94 E CA 2.457 58.859 56.400 0.003 0.000 0.815 94 E CB -1.748 27.954 29.700 0.003 0.000 0.755 94 E HN 2.198 nan 8.360 nan 0.000 0.451 95 T N 0.867 115.422 114.554 0.001 0.000 2.425 95 T HA 0.264 4.614 4.350 0.001 0.000 0.225 95 T C 0.479 175.180 174.700 0.002 0.000 1.154 95 T CA 1.396 63.496 62.100 0.000 0.000 3.796 95 T CB -1.877 66.990 68.868 -0.003 0.000 0.622 95 T HN 1.037 nan 8.240 nan 0.000 0.223 96 R N 2.126 122.629 120.500 0.004 0.000 2.596 96 R HA 1.007 5.348 4.340 0.001 0.000 0.267 96 R C 0.982 177.287 176.300 0.008 0.000 1.026 96 R CA 0.305 56.410 56.100 0.008 0.000 1.087 96 R CB -0.010 30.297 30.300 0.012 0.000 1.132 96 R HN 2.473 nan 8.270 nan 0.000 0.531 97 A N 0.067 122.895 122.820 0.013 0.000 2.009 97 A HA 0.167 4.488 4.320 0.001 0.000 0.247 97 A C 0.769 178.354 177.584 0.002 0.000 1.355 97 A CA 0.489 52.535 52.037 0.016 0.000 0.696 97 A CB -1.542 17.471 19.000 0.022 0.000 1.175 97 A HN 2.409 nan 8.150 nan 0.000 0.279 98 G N 0.383 109.183 108.800 -0.001 0.000 2.634 98 G HA2 0.539 4.500 3.960 0.001 0.000 0.255 98 G HA3 0.539 4.500 3.960 0.001 0.000 0.255 98 G C 0.625 175.499 174.900 -0.044 0.000 1.205 98 G CA 0.331 45.418 45.100 -0.022 0.000 0.884 98 G HN 1.460 nan 8.290 nan 0.000 0.549 99 S N -0.238 115.407 115.700 -0.093 0.000 2.668 99 S HA 0.161 4.632 4.470 0.001 0.000 0.244 99 S C 1.115 175.594 174.600 -0.203 0.000 1.140 99 S CA -0.345 57.742 58.200 -0.188 0.000 1.134 99 S CB 0.616 63.679 63.200 -0.227 0.000 0.954 99 S HN 0.655 nan 8.310 nan 0.000 0.490 100 E N 1.347 121.486 120.200 -0.102 0.000 2.049 100 E HA -0.188 4.163 4.350 0.001 0.000 0.198 100 E C 1.881 178.438 176.600 -0.073 0.000 1.007 100 E CA 1.035 57.401 56.400 -0.058 0.000 0.809 100 E CB -0.190 29.519 29.700 0.014 0.000 0.749 100 E HN 0.337 nan 8.360 nan 0.000 0.450 101 L N 0.583 121.768 121.223 -0.063 0.000 1.989 101 L HA -0.204 4.136 4.340 0.001 0.000 0.211 101 L C 2.343 179.052 176.870 -0.268 0.000 1.071 101 L CA 2.114 56.938 54.840 -0.027 0.000 0.749 101 L CB -1.125 41.013 42.059 0.132 0.000 0.890 101 L HN 0.134 nan 8.230 nan 0.000 0.431 102 S N -0.492 114.812 115.700 -0.660 0.000 2.365 102 S HA -0.270 4.201 4.470 0.001 0.000 0.225 102 S C 1.800 176.147 174.600 -0.422 0.000 1.039 102 S CA 2.083 59.780 58.200 -0.839 0.000 1.033 102 S CB -0.577 61.783 63.200 -1.399 0.000 0.887 102 S HN 0.721 nan 8.310 nan 0.000 0.447 103 N N 0.355 118.864 118.700 -0.318 0.000 2.104 103 N HA -0.077 4.663 4.740 0.001 0.000 0.190 103 N C 2.111 177.522 175.510 -0.165 0.000 1.024 103 N CA 1.268 54.194 53.050 -0.206 0.000 0.853 103 N CB -0.124 38.267 38.487 -0.159 0.000 1.008 103 N HN 0.339 nan 8.380 nan 0.000 0.424 104 R N 0.709 121.134 120.500 -0.126 0.000 2.075 104 R HA 0.004 4.345 4.340 0.001 0.000 0.232 104 R C 2.202 178.443 176.300 -0.098 0.000 1.126 104 R CA 0.809 56.882 56.100 -0.044 0.000 0.963 104 R CB -0.514 29.859 30.300 0.121 0.000 0.858 104 R HN 0.323 nan 8.270 nan 0.000 0.435 105 I N 0.714 121.112 120.570 -0.288 0.000 2.163 105 I HA -0.308 3.862 4.170 0.001 0.000 0.243 105 I C 2.486 178.535 176.117 -0.113 0.000 1.085 105 I CA 1.526 62.642 61.300 -0.307 0.000 1.347 105 I CB -0.248 37.559 38.000 -0.322 0.000 1.044 105 I HN 0.126 nan 8.210 nan 0.000 0.408 106 R N 0.220 120.640 120.500 -0.133 0.000 2.096 106 R HA -0.178 4.162 4.340 0.001 0.000 0.235 106 R C 2.304 178.548 176.300 -0.094 0.000 1.127 106 R CA 1.133 57.177 56.100 -0.093 0.000 0.968 106 R CB -0.314 29.919 30.300 -0.111 0.000 0.861 106 R HN 0.361 nan 8.270 nan 0.000 0.440 107 E N 0.129 120.239 120.200 -0.150 0.000 2.110 107 E HA -0.206 4.144 4.350 0.001 0.000 0.193 107 E C 1.640 178.067 176.600 -0.289 0.000 0.988 107 E CA 1.245 57.506 56.400 -0.232 0.000 0.804 107 E CB 0.081 29.593 29.700 -0.312 0.000 0.745 107 E HN 0.512 nan 8.360 nan 0.000 0.458 108 H N -1.089 117.906 119.070 -0.125 0.000 2.436 108 H HA 0.004 4.561 4.556 0.001 0.000 0.294 108 H C 2.037 177.383 175.328 0.029 0.000 1.048 108 H CA 1.045 57.017 56.048 -0.126 0.000 1.353 108 H CB -0.254 29.491 29.762 -0.029 0.000 1.414 108 H HN 0.277 nan 8.280 nan 0.000 0.536 109 G N 1.106 109.971 108.800 0.108 0.000 2.476 109 G HA2 -0.290 3.671 3.960 0.001 0.000 0.218 109 G HA3 -0.290 3.671 3.960 0.001 0.000 0.218 109 G C 1.933 176.852 174.900 0.033 0.000 1.164 109 G CA 0.519 45.655 45.100 0.061 0.000 0.768 109 G HN 0.320 nan 8.290 nan 0.000 0.560 110 R N -0.019 120.478 120.500 -0.005 0.000 2.092 110 R HA -0.041 4.299 4.340 0.001 0.000 0.231 110 R C 2.429 178.736 176.300 0.011 0.000 1.119 110 R CA 1.106 57.200 56.100 -0.009 0.000 0.970 110 R CB -0.244 30.032 30.300 -0.040 0.000 0.864 110 R HN 0.267 nan 8.270 nan 0.000 0.440 111 N N 0.723 119.424 118.700 0.001 0.000 2.223 111 N HA -0.127 4.614 4.740 0.001 0.000 0.185 111 N C 1.741 177.365 175.510 0.190 0.000 1.016 111 N CA 1.164 54.248 53.050 0.057 0.000 0.863 111 N CB -0.050 38.394 38.487 -0.072 0.000 0.983 111 N HN 0.248 nan 8.380 nan 0.000 0.429 112 I N 0.700 121.369 120.570 0.164 0.000 2.333 112 I HA -0.107 4.064 4.170 0.001 0.000 0.246 112 I C 2.233 178.399 176.117 0.081 0.000 1.106 112 I CA 0.500 61.870 61.300 0.118 0.000 1.411 112 I CB -0.223 37.698 38.000 -0.132 0.000 1.082 112 I HN 0.008 nan 8.210 nan 0.000 0.420 113 A N 0.825 123.683 122.820 0.063 0.000 1.958 113 A HA -0.276 4.045 4.320 0.001 0.000 0.221 113 A C 2.207 179.823 177.584 0.054 0.000 1.178 113 A CA 1.877 53.950 52.037 0.060 0.000 0.642 113 A CB -0.524 18.503 19.000 0.046 0.000 0.816 113 A HN 0.347 nan 8.150 nan 0.000 0.453 114 K N -0.130 120.303 120.400 0.054 0.000 2.486 114 K HA 0.001 4.321 4.320 0.001 0.000 0.194 114 K C 0.728 177.343 176.600 0.026 0.000 1.033 114 K CA 0.759 57.066 56.287 0.034 0.000 1.004 114 K CB -0.165 32.348 32.500 0.022 0.000 0.798 114 K HN 0.742 nan 8.250 nan 0.000 0.495 115 T N -2.950 111.629 114.554 0.042 0.000 2.849 115 T HA 0.158 4.509 4.350 0.001 0.000 0.284 115 T C 1.080 175.779 174.700 -0.002 0.000 1.004 115 T CA -0.719 61.379 62.100 -0.004 0.000 1.021 115 T CB 1.772 70.620 68.868 -0.034 0.000 1.013 115 T HN -0.201 nan 8.240 nan 0.000 0.527 116 S N 1.059 116.744 115.700 -0.024 0.000 2.470 116 S HA 0.005 4.475 4.470 0.001 0.000 0.222 116 S C 1.672 176.280 174.600 0.014 0.000 1.024 116 S CA 0.374 58.574 58.200 -0.001 0.000 0.931 116 S CB -0.264 62.932 63.200 -0.008 0.000 0.791 116 S HN 0.937 nan 8.310 nan 0.000 0.513 117 N N 0.810 119.492 118.700 -0.029 0.000 2.205 117 N HA 0.191 4.931 4.740 0.001 0.000 0.201 117 N C -0.234 175.219 175.510 -0.095 0.000 1.128 117 N CA 0.008 53.025 53.050 -0.055 0.000 0.867 117 N CB -0.071 38.339 38.487 -0.129 0.000 0.996 117 N HN 0.254 nan 8.380 nan 0.000 0.503 118 L N -0.064 121.157 121.223 -0.003 0.000 2.386 118 L HA 0.435 4.775 4.340 0.001 0.000 0.271 118 L C -1.023 175.998 176.870 0.253 0.000 0.993 118 L CA -0.964 53.975 54.840 0.165 0.000 0.819 118 L CB 2.096 44.260 42.059 0.175 0.000 1.294 118 L HN -0.074 nan 8.230 nan 0.000 0.414 119 D N 1.870 122.490 120.400 0.367 0.000 2.217 119 D HA 0.178 4.819 4.640 0.001 0.000 0.243 119 D C 0.418 176.981 176.300 0.438 0.000 1.054 119 D CA -0.474 53.713 54.000 0.311 0.000 0.838 119 D CB 2.257 43.205 40.800 0.246 0.000 1.162 119 D HN 0.336 nan 8.370 nan 0.000 0.472 120 L N 3.725 125.137 121.223 0.315 0.000 2.275 120 L HA -0.059 4.282 4.340 0.001 0.000 0.215 120 L C 1.938 179.020 176.870 0.354 0.000 1.119 120 L CA 1.301 56.333 54.840 0.319 0.000 0.790 120 L CB -0.180 41.979 42.059 0.167 0.000 0.919 120 L HN 0.559 nan 8.230 nan 0.000 0.443 121 C N -0.430 119.029 119.300 0.264 0.000 2.481 121 C HA -0.011 4.450 4.460 0.001 0.000 0.275 121 C C 1.750 176.843 174.990 0.173 0.000 1.419 121 C CA 0.200 59.334 59.018 0.193 0.000 1.773 121 C CB -0.981 26.841 27.740 0.138 0.000 1.862 121 C HN 0.502 nan 8.230 nan 0.000 0.530 122 D N -0.401 120.119 120.400 0.200 0.000 2.328 122 D HA 0.151 4.791 4.640 0.001 0.000 0.226 122 D C 0.104 176.316 176.300 -0.147 0.000 1.066 122 D CA 0.460 54.433 54.000 -0.046 0.000 0.861 122 D CB 0.070 40.753 40.800 -0.195 0.000 0.912 122 D HN 0.380 nan 8.370 nan 0.000 0.521 123 F N 0.000 120.037 119.950 0.145 0.000 2.523 123 F HA 0.433 4.961 4.527 0.001 0.000 0.329 123 F C 0.818 176.707 175.800 0.148 0.000 1.061 123 F CA -0.478 57.624 58.000 0.170 0.000 0.967 123 F CB 1.825 40.938 39.000 0.189 0.000 1.218 123 F HN -0.419 nan 8.300 nan 0.000 0.480 124 S N -0.159 115.747 115.700 0.342 0.000 2.671 124 S HA 0.770 5.240 4.470 0.001 0.000 0.277 124 S C -1.479 173.301 174.600 0.300 0.000 1.165 124 S CA -0.721 57.597 58.200 0.198 0.000 0.822 124 S CB 1.805 64.966 63.200 -0.065 0.000 1.150 124 S HN 0.879 nan 8.310 nan 0.000 0.479 125 C N 0.552 119.995 119.300 0.239 0.000 3.239 125 C HA 0.854 5.314 4.460 0.001 0.000 0.317 125 C C -1.222 173.929 174.990 0.267 0.000 1.310 125 C CA -0.871 58.364 59.018 0.361 0.000 1.371 125 C CB 1.094 29.061 27.740 0.377 0.000 1.714 125 C HN 0.954 nan 8.230 nan 0.000 0.473 126 R N 0.516 121.213 120.500 0.327 0.000 2.807 126 R HA 0.903 5.244 4.340 0.001 0.000 0.276 126 R C -1.362 175.040 176.300 0.170 0.000 0.979 126 R CA -0.310 55.787 56.100 -0.005 0.000 0.928 126 R CB 2.112 32.278 30.300 -0.223 0.000 1.191 126 R HN 0.870 nan 8.270 nan 0.000 0.471 127 F N -1.632 118.232 119.950 -0.144 0.000 2.668 127 F HA 0.696 5.224 4.527 0.001 0.000 0.309 127 F C -1.608 174.186 175.800 -0.011 0.000 1.117 127 F CA -1.126 56.942 58.000 0.114 0.000 0.951 127 F CB 1.188 40.361 39.000 0.288 0.000 1.323 127 F HN 0.096 nan 8.300 nan 0.000 0.451 128 V N 2.759 122.941 119.914 0.446 0.000 2.623 128 V HA 0.431 4.552 4.120 0.001 0.000 0.304 128 V C -0.407 175.852 176.094 0.274 0.000 1.054 128 V CA -0.727 61.720 62.300 0.245 0.000 0.882 128 V CB 1.989 34.000 31.823 0.313 0.000 1.002 128 V HN 0.733 nan 8.190 nan 0.000 0.424 129 I N 4.938 125.590 120.570 0.136 0.000 2.371 129 I HA 0.372 4.543 4.170 0.001 0.000 0.290 129 I C -0.819 175.213 176.117 -0.141 0.000 1.028 129 I CA 0.149 61.542 61.300 0.155 0.000 1.345 129 I CB 0.658 38.790 38.000 0.220 0.000 1.407 129 I HN 0.412 nan 8.210 nan 0.000 0.501 130 F N 5.185 125.250 119.950 0.193 0.000 2.426 130 F HA 0.413 4.941 4.527 0.001 0.000 0.348 130 F C 0.512 176.373 175.800 0.102 0.000 1.124 130 F CA -0.568 57.509 58.000 0.127 0.000 1.008 130 F CB 1.075 40.148 39.000 0.121 0.000 1.139 130 F HN 0.407 nan 8.300 nan 0.000 0.452 131 E N 1.863 122.177 120.200 0.189 0.000 2.235 131 E HA 0.707 5.057 4.350 0.001 0.000 0.265 131 E C 0.344 177.014 176.600 0.116 0.000 0.940 131 E CA -0.518 55.961 56.400 0.133 0.000 0.819 131 E CB 2.027 31.776 29.700 0.081 0.000 1.206 131 E HN 0.762 nan 8.360 nan 0.000 0.409 132 A N 1.147 124.021 122.820 0.090 0.000 5.479 132 A HA -0.319 4.001 4.320 0.001 0.000 0.301 132 A C 1.548 179.175 177.584 0.071 0.000 1.961 132 A CA 1.709 53.786 52.037 0.068 0.000 0.716 132 A CB -2.247 16.783 19.000 0.050 0.000 1.266 132 A HN 0.691 nan 8.150 nan 0.000 0.372 133 T N 0.547 115.133 114.554 0.055 0.000 2.833 133 T HA 0.089 4.439 4.350 0.001 0.000 0.269 133 T C 1.964 176.701 174.700 0.061 0.000 1.054 133 T CA 2.306 64.435 62.100 0.048 0.000 1.135 133 T CB -0.809 68.077 68.868 0.030 0.000 0.869 133 T HN 1.670 nan 8.240 nan 0.000 0.466 134 G N 1.551 110.404 108.800 0.088 0.000 2.501 134 G HA2 -0.201 3.760 3.960 0.001 0.000 0.220 134 G HA3 -0.201 3.760 3.960 0.001 0.000 0.220 134 G C 1.767 176.764 174.900 0.162 0.000 1.114 134 G CA 1.186 46.370 45.100 0.140 0.000 0.757 134 G HN 0.647 nan 8.290 nan 0.000 0.559 135 S N 0.739 116.527 115.700 0.147 0.000 2.474 135 S HA -0.083 4.388 4.470 0.001 0.000 0.235 135 S C 1.623 176.243 174.600 0.034 0.000 0.997 135 S CA 1.324 59.601 58.200 0.128 0.000 0.949 135 S CB -0.147 63.139 63.200 0.143 0.000 0.766 135 S HN 0.257 nan 8.310 nan 0.000 0.517 136 D N 1.237 121.654 120.400 0.029 0.000 2.265 136 D HA -0.043 4.598 4.640 0.001 0.000 0.208 136 D C 1.569 177.858 176.300 -0.019 0.000 0.977 136 D CA 0.949 54.958 54.000 0.016 0.000 0.871 136 D CB -0.309 40.517 40.800 0.042 0.000 0.925 136 D HN 0.458 nan 8.370 nan 0.000 0.485 137 M N -0.343 119.206 119.600 -0.085 0.000 2.541 137 M HA 0.080 4.561 4.480 0.001 0.000 0.252 137 M C 1.577 177.680 176.300 -0.329 0.000 1.125 137 M CA 0.097 55.302 55.300 -0.158 0.000 1.091 137 M CB 0.343 32.798 32.600 -0.242 0.000 1.420 137 M HN -0.038 nan 8.290 nan 0.000 0.486 138 I N -0.065 120.303 120.570 -0.336 0.000 2.118 138 I HA -0.356 3.814 4.170 0.001 0.000 0.241 138 I C 2.447 178.453 176.117 -0.185 0.000 1.070 138 I CA 1.970 63.074 61.300 -0.326 0.000 1.327 138 I CB -0.362 37.584 38.000 -0.089 0.000 1.034 138 I HN 0.379 nan 8.210 nan 0.000 0.405 139 S N -1.138 114.497 115.700 -0.109 0.000 2.481 139 S HA -0.160 4.311 4.470 0.001 0.000 0.231 139 S C 1.969 176.515 174.600 -0.089 0.000 0.996 139 S CA 1.296 59.446 58.200 -0.084 0.000 0.942 139 S CB -0.678 62.491 63.200 -0.053 0.000 0.768 139 S HN 0.585 nan 8.310 nan 0.000 0.520 140 T N 0.401 114.899 114.554 -0.093 0.000 2.978 140 T HA 0.084 4.435 4.350 0.001 0.000 0.262 140 T C 1.717 176.371 174.700 -0.076 0.000 1.063 140 T CA 0.971 63.031 62.100 -0.067 0.000 1.140 140 T CB -0.582 68.272 68.868 -0.024 0.000 0.886 140 T HN 0.210 nan 8.240 nan 0.000 0.470 141 V N 1.968 121.806 119.914 -0.127 0.000 2.295 141 V HA -0.184 3.937 4.120 0.001 0.000 0.246 141 V C 2.872 178.894 176.094 -0.120 0.000 1.049 141 V CA 2.398 64.636 62.300 -0.103 0.000 1.024 141 V CB -0.910 30.835 31.823 -0.131 0.000 0.648 141 V HN 0.629 nan 8.190 nan 0.000 0.447 142 Q N 0.138 119.855 119.800 -0.138 0.000 2.084 142 Q HA -0.224 4.117 4.340 0.001 0.000 0.202 142 Q C 2.228 178.142 176.000 -0.144 0.000 0.978 142 Q CA 2.129 57.831 55.803 -0.167 0.000 0.844 142 Q CB -0.286 28.351 28.738 -0.169 0.000 0.898 142 Q HN 0.608 nan 8.270 nan 0.000 0.426 143 A N 0.895 123.651 122.820 -0.106 0.000 1.902 143 A HA -0.084 4.237 4.320 0.001 0.000 0.217 143 A C 2.323 179.864 177.584 -0.072 0.000 1.181 143 A CA 1.646 53.634 52.037 -0.081 0.000 0.623 143 A CB -0.964 17.999 19.000 -0.062 0.000 0.818 143 A HN 0.583 nan 8.150 nan 0.000 0.443 144 A N -0.288 122.491 122.820 -0.068 0.000 1.940 144 A HA -0.060 4.261 4.320 0.001 0.000 0.219 144 A C 2.162 179.699 177.584 -0.077 0.000 1.176 144 A CA 1.558 53.562 52.037 -0.056 0.000 0.631 144 A CB -0.554 18.428 19.000 -0.029 0.000 0.814 144 A HN 0.484 nan 8.150 nan 0.000 0.446 145 L N -0.737 120.429 121.223 -0.096 0.000 2.072 145 L HA -0.087 4.254 4.340 0.001 0.000 0.205 145 L C 2.377 179.245 176.870 -0.004 0.000 1.079 145 L CA 0.926 55.728 54.840 -0.063 0.000 0.752 145 L CB -0.430 41.523 42.059 -0.177 0.000 0.906 145 L HN 0.346 nan 8.230 nan 0.000 0.436 146 I N 0.026 120.565 120.570 -0.052 0.000 2.454 146 I HA -0.304 3.867 4.170 0.001 0.000 0.254 146 I C 2.639 178.752 176.117 -0.007 0.000 1.156 146 I CA 1.299 62.584 61.300 -0.024 0.000 1.433 146 I CB -0.243 37.720 38.000 -0.061 0.000 1.082 146 I HN 0.285 nan 8.210 nan 0.000 0.432 147 K N 1.486 121.862 120.400 -0.040 0.000 2.116 147 K HA -0.079 4.241 4.320 0.001 0.000 0.203 147 K C 2.097 178.656 176.600 -0.068 0.000 1.052 147 K CA 1.055 57.318 56.287 -0.040 0.000 0.952 147 K CB 0.101 32.574 32.500 -0.044 0.000 0.729 147 K HN 0.217 nan 8.250 nan 0.000 0.446 148 I N -0.027 120.452 120.570 -0.152 0.000 2.286 148 I HA -0.224 3.947 4.170 0.001 0.000 0.245 148 I C 1.474 177.401 176.117 -0.316 0.000 1.104 148 I CA 1.102 62.218 61.300 -0.306 0.000 1.397 148 I CB -0.061 37.613 38.000 -0.544 0.000 1.072 148 I HN 0.147 nan 8.210 nan 0.000 0.417 149 Y N 0.459 120.783 120.300 0.040 0.000 2.509 149 Y HA 0.175 4.726 4.550 0.001 0.000 0.270 149 Y C 0.601 176.561 175.900 0.100 0.000 1.103 149 Y CA -0.661 57.485 58.100 0.076 0.000 1.278 149 Y CB -0.086 38.409 38.460 0.058 0.000 1.087 149 Y HN -0.068 nan 8.280 nan 0.000 0.542 150 K N -0.195 120.324 120.400 0.198 0.000 3.451 150 K HA -0.192 4.129 4.320 0.001 0.000 0.273 150 K C -2.889 173.849 176.600 0.229 0.000 0.944 150 K CA -0.083 56.314 56.287 0.182 0.000 0.734 150 K CB -1.305 31.299 32.500 0.174 0.000 1.437 150 K HN 0.194 nan 8.250 nan 0.000 0.454 151 P HA -0.075 nan 4.420 nan 0.000 0.268 151 P C 0.809 178.097 177.300 -0.021 0.000 1.205 151 P CA -0.372 62.764 63.100 0.061 0.000 0.771 151 P CB 0.652 32.342 31.700 -0.018 0.000 0.858 152 L N 3.350 124.443 121.223 -0.218 0.000 2.042 152 L HA -0.119 4.222 4.340 0.001 0.000 0.210 152 L C 1.278 178.215 176.870 0.111 0.000 1.076 152 L CA 1.983 56.593 54.840 -0.384 0.000 0.749 152 L CB -0.824 40.915 42.059 -0.533 0.000 0.893 152 L HN 0.435 nan 8.230 nan 0.000 0.432 153 W N -0.469 120.837 121.300 0.011 0.000 2.770 153 W HA 0.072 4.732 4.660 0.001 0.000 0.256 153 W C 2.160 178.825 176.519 0.244 0.000 1.291 153 W CA 0.593 58.034 57.345 0.159 0.000 1.396 153 W CB -1.233 28.303 29.460 0.127 0.000 1.114 153 W HN 0.332 nan 8.180 nan 0.000 0.637 154 N N -1.007 117.918 118.700 0.374 0.000 2.368 154 N HA -0.087 4.653 4.740 0.001 0.000 0.176 154 N C 1.694 177.291 175.510 0.144 0.000 1.021 154 N CA 1.986 55.163 53.050 0.212 0.000 0.888 154 N CB -0.168 38.343 38.487 0.040 0.000 0.995 154 N HN 0.014 nan 8.380 nan 0.000 0.437 155 T N -3.997 110.630 114.554 0.122 0.000 2.975 155 T HA 0.286 4.637 4.350 0.001 0.000 0.257 155 T C 1.247 176.003 174.700 0.094 0.000 1.003 155 T CA -0.091 62.067 62.100 0.096 0.000 0.932 155 T CB 0.184 69.109 68.868 0.094 0.000 1.087 155 T HN -0.109 nan 8.240 nan 0.000 0.512 156 V N 0.400 120.368 119.914 0.090 0.000 3.029 156 V HA 0.386 4.507 4.120 0.001 0.000 0.230 156 V C 0.609 176.786 176.094 0.139 0.000 1.254 156 V CA 0.003 62.356 62.300 0.088 0.000 1.276 156 V CB 0.975 32.807 31.823 0.016 0.000 1.080 156 V HN 0.297 nan 8.190 nan 0.000 0.495 157 V N 2.604 122.641 119.914 0.205 0.000 2.220 157 V HA 0.370 4.491 4.120 0.001 0.000 0.265 157 V C -0.705 175.551 176.094 0.269 0.000 1.078 157 V CA -0.698 61.750 62.300 0.247 0.000 0.872 157 V CB 0.335 32.351 31.823 0.323 0.000 1.121 157 V HN 0.365 nan 8.190 nan 0.000 0.460 158 D N 2.458 122.986 120.400 0.214 0.000 2.378 158 D HA 0.466 5.107 4.640 0.001 0.000 0.238 158 D C 1.297 177.715 176.300 0.196 0.000 1.180 158 D CA 1.659 55.775 54.000 0.194 0.000 0.895 158 D CB 1.214 42.106 40.800 0.153 0.000 1.192 158 D HN 0.649 nan 8.370 nan 0.000 0.438 159 G N 0.062 108.942 108.800 0.134 0.000 2.316 159 G HA2 -0.300 3.661 3.960 0.001 0.000 0.203 159 G HA3 -0.300 3.661 3.960 0.001 0.000 0.203 159 G C 0.941 175.801 174.900 -0.067 0.000 0.999 159 G CA 0.100 45.269 45.100 0.115 0.000 0.649 159 G HN 0.431 nan 8.290 nan 0.000 0.489 160 F N 2.709 122.294 119.950 -0.608 0.000 2.161 160 F HA 0.108 4.635 4.527 0.001 0.000 0.300 160 F C 2.327 177.803 175.800 -0.539 0.000 1.089 160 F CA 2.697 59.974 58.000 -1.205 0.000 1.282 160 F CB -0.467 37.509 39.000 -1.707 0.000 1.010 160 F HN 0.205 nan 8.300 nan 0.000 0.485 161 G N -0.163 108.489 108.800 -0.247 0.000 2.559 161 G HA2 -0.211 3.750 3.960 0.001 0.000 0.216 161 G HA3 -0.211 3.750 3.960 0.001 0.000 0.216 161 G C 0.365 175.172 174.900 -0.156 0.000 1.126 161 G CA 0.027 45.071 45.100 -0.092 0.000 0.778 161 G HN 0.418 nan 8.290 nan 0.000 0.543 162 N N 0.257 118.882 118.700 -0.124 0.000 2.497 162 N HA 0.229 4.970 4.740 0.001 0.000 0.268 162 N C 0.029 175.467 175.510 -0.120 0.000 1.171 162 N CA -0.162 52.824 53.050 -0.107 0.000 0.948 162 N CB 0.555 39.069 38.487 0.045 0.000 1.069 162 N HN 0.435 nan 8.380 nan 0.000 0.460 163 H N 0.073 119.018 119.070 -0.207 0.000 2.548 163 H HA 0.110 4.667 4.556 0.001 0.000 0.366 163 H C 0.371 175.287 175.328 -0.686 0.000 1.433 163 H CA -0.672 55.197 56.048 -0.298 0.000 1.443 163 H CB 0.605 30.217 29.762 -0.250 0.000 1.594 163 H HN 0.411 nan 8.280 nan 0.000 0.608 164 T N 2.823 116.905 114.554 -0.786 0.000 2.866 164 T HA -0.062 4.288 4.350 0.001 0.000 0.293 164 T C -1.466 172.745 174.700 -0.815 0.000 1.005 164 T CA -0.999 60.215 62.100 -1.475 0.000 1.162 164 T CB 0.364 68.741 68.868 -0.818 0.000 0.968 164 T HN 0.516 nan 8.240 nan 0.000 0.530 165 P HA 0.059 nan 4.420 nan 0.000 0.216 165 P C 0.960 178.137 177.300 -0.206 0.000 1.150 165 P CA 1.402 64.298 63.100 -0.341 0.000 0.837 165 P CB -0.216 31.367 31.700 -0.194 0.000 0.786 166 G N -1.660 107.029 108.800 -0.186 0.000 2.655 166 G HA2 0.016 3.977 3.960 0.001 0.000 0.680 166 G HA3 0.016 3.977 3.960 0.001 0.000 0.680 166 G C 0.858 175.776 174.900 0.028 0.000 1.302 166 G CA -0.284 44.768 45.100 -0.079 0.000 0.872 166 G HN 0.255 nan 8.290 nan 0.000 0.540 167 A N -0.578 122.267 122.820 0.042 0.000 1.972 167 A HA 0.288 4.609 4.320 0.001 0.000 0.219 167 A C 2.696 180.393 177.584 0.188 0.000 1.169 167 A CA 2.592 54.690 52.037 0.102 0.000 0.635 167 A CB -0.727 18.296 19.000 0.039 0.000 0.810 167 A HN 2.385 nan 8.150 nan 0.000 0.446 168 G N -1.585 107.280 108.800 0.108 0.000 2.848 168 G HA2 0.078 4.039 3.960 0.001 0.000 0.208 168 G HA3 0.078 4.039 3.960 0.001 0.000 0.208 168 G C 1.184 176.129 174.900 0.075 0.000 1.152 168 G CA 0.161 45.324 45.100 0.104 0.000 0.789 168 G HN 0.500 nan 8.290 nan 0.000 0.531 169 R N -0.430 120.120 120.500 0.084 0.000 2.616 169 R HA 0.171 4.512 4.340 0.001 0.000 0.427 169 R C 1.208 177.493 176.300 -0.025 0.000 1.030 169 R CA -0.360 55.729 56.100 -0.018 0.000 1.133 169 R CB 0.017 30.299 30.300 -0.029 0.000 1.444 169 R HN 0.471 nan 8.270 nan 0.000 0.578 170 F N -1.117 118.847 119.950 0.023 0.000 2.502 170 F HA 0.190 4.717 4.527 0.001 0.000 0.298 170 F C 1.802 177.637 175.800 0.058 0.000 1.111 170 F CA 0.525 58.555 58.000 0.051 0.000 1.445 170 F CB -0.109 38.921 39.000 0.050 0.000 1.081 170 F HN -0.128 nan 8.300 nan 0.000 0.558 171 A N 0.901 123.117 122.820 -1.008 0.000 2.172 171 A HA -0.060 4.261 4.320 0.001 0.000 0.216 171 A C 1.347 178.799 177.584 -0.221 0.000 1.154 171 A CA 0.438 52.085 52.037 -0.650 0.000 0.701 171 A CB -0.936 17.681 19.000 -0.638 0.000 0.789 171 A HN 0.705 nan 8.150 nan 0.000 0.465 172 Q N -0.711 119.011 119.800 -0.131 0.000 2.368 172 Q HA 0.608 4.949 4.340 0.001 0.000 0.237 172 Q C 0.020 176.050 176.000 0.051 0.000 0.987 172 Q CA -0.265 55.522 55.803 -0.027 0.000 0.896 172 Q CB 0.683 29.417 28.738 -0.006 0.000 1.241 172 Q HN 0.242 nan 8.270 nan 0.000 0.485 173 A N 1.895 124.758 122.820 0.071 0.000 2.388 173 A HA 0.223 4.544 4.320 0.001 0.000 0.257 173 A C -0.031 177.652 177.584 0.165 0.000 1.095 173 A CA -0.598 51.517 52.037 0.129 0.000 0.791 173 A CB 0.322 19.394 19.000 0.121 0.000 1.029 173 A HN 0.787 nan 8.150 nan 0.000 0.489 174 K N 2.022 122.535 120.400 0.189 0.000 2.355 174 K HA 0.234 4.554 4.320 0.001 0.000 0.270 174 K C 0.253 176.939 176.600 0.144 0.000 1.003 174 K CA 0.340 56.719 56.287 0.154 0.000 0.957 174 K CB 0.489 33.014 32.500 0.042 0.000 0.939 174 K HN 0.749 nan 8.250 nan 0.000 0.482 175 S N 2.240 118.035 115.700 0.159 0.000 2.617 175 S HA 0.048 4.519 4.470 0.001 0.000 0.269 175 S C 0.411 175.091 174.600 0.134 0.000 1.292 175 S CA -0.404 57.896 58.200 0.167 0.000 1.010 175 S CB 1.162 64.489 63.200 0.211 0.000 0.944 175 S HN 0.677 nan 8.310 nan 0.000 0.536 176 D N 0.586 121.071 120.400 0.141 0.000 2.158 176 D HA -0.113 4.527 4.640 0.001 0.000 0.197 176 D C 1.251 177.597 176.300 0.075 0.000 0.995 176 D CA 1.333 55.396 54.000 0.106 0.000 0.846 176 D CB -0.403 40.474 40.800 0.128 0.000 0.941 176 D HN 0.818 nan 8.370 nan 0.000 0.456 177 W N 1.996 123.272 121.300 -0.040 0.000 2.335 177 W HA -0.170 4.491 4.660 0.001 0.000 0.311 177 W C 1.836 178.299 176.519 -0.093 0.000 1.213 177 W CA 1.580 58.868 57.345 -0.094 0.000 1.274 177 W CB -0.060 29.297 29.460 -0.172 0.000 1.148 177 W HN -0.098 nan 8.180 nan 0.000 0.498 178 D N -0.313 120.199 120.400 0.186 0.000 2.144 178 D HA -0.209 4.432 4.640 0.001 0.000 0.199 178 D C 2.261 178.426 176.300 -0.225 0.000 0.984 178 D CA 2.027 56.011 54.000 -0.028 0.000 0.834 178 D CB -0.750 40.036 40.800 -0.023 0.000 0.955 178 D HN 0.304 nan 8.370 nan 0.000 0.465 179 V N 1.553 121.340 119.914 -0.213 0.000 2.515 179 V HA -0.164 3.957 4.120 0.001 0.000 0.250 179 V C 2.139 178.061 176.094 -0.286 0.000 1.058 179 V CA 1.312 63.450 62.300 -0.270 0.000 1.064 179 V CB -0.467 31.202 31.823 -0.256 0.000 0.675 179 V HN 0.249 nan 8.190 nan 0.000 0.461 180 I N -2.481 117.853 120.570 -0.393 0.000 3.427 180 I HA 0.235 4.406 4.170 0.001 0.000 0.288 180 I C 1.125 176.728 176.117 -0.857 0.000 1.249 180 I CA 0.662 61.638 61.300 -0.540 0.000 1.421 180 I CB -0.298 37.408 38.000 -0.489 0.000 1.086 180 I HN 0.239 nan 8.210 nan 0.000 0.448 181 H N 3.307 121.964 119.070 -0.689 0.000 2.355 181 H HA 0.461 5.018 4.556 0.001 0.000 0.232 181 H C -2.481 172.494 175.328 -0.588 0.000 1.422 181 H CA -2.024 53.527 56.048 -0.829 0.000 1.261 181 H CB -0.124 28.689 29.762 -1.581 0.000 1.595 181 H HN 0.256 nan 8.280 nan 0.000 0.529 182 P HA 0.204 nan 4.420 nan 0.000 0.274 182 P C 0.580 177.798 177.300 -0.137 0.000 1.256 182 P CA -0.280 62.701 63.100 -0.199 0.000 0.795 182 P CB 1.421 33.021 31.700 -0.168 0.000 1.038 183 G N 0.867 109.604 108.800 -0.105 0.000 2.730 183 G HA2 0.372 4.332 3.960 0.001 0.000 0.291 183 G HA3 0.372 4.332 3.960 0.001 0.000 0.291 183 G C -0.463 174.352 174.900 -0.143 0.000 1.456 183 G CA -0.669 44.349 45.100 -0.136 0.000 0.996 183 G HN 0.274 nan 8.290 nan 0.000 0.528 184 R N 2.116 122.477 120.500 -0.233 0.000 2.401 184 R HA 0.111 4.452 4.340 0.001 0.000 0.299 184 R C 0.936 176.959 176.300 -0.461 0.000 1.064 184 R CA -0.391 55.481 56.100 -0.380 0.000 1.000 184 R CB 1.343 31.242 30.300 -0.669 0.000 0.973 184 R HN 0.702 nan 8.270 nan 0.000 0.438 185 E N 4.908 124.953 120.200 -0.258 0.000 2.208 185 E HA -0.189 4.161 4.350 0.001 0.000 0.193 185 E C 1.608 178.171 176.600 -0.062 0.000 0.988 185 E CA 0.991 57.316 56.400 -0.124 0.000 0.828 185 E CB -0.181 29.507 29.700 -0.020 0.000 0.763 185 E HN 0.799 nan 8.360 nan 0.000 0.478 186 W N 1.646 122.959 121.300 0.022 0.000 2.374 186 W HA 0.133 4.793 4.660 0.001 0.000 0.288 186 W C 1.882 178.428 176.519 0.045 0.000 1.218 186 W CA 0.720 58.083 57.345 0.030 0.000 1.245 186 W CB -0.784 28.690 29.460 0.024 0.000 1.126 186 W HN 0.053 nan 8.180 nan 0.000 0.545 187 A N 1.657 124.230 122.820 -0.411 0.000 2.024 187 A HA -0.222 4.098 4.320 0.001 0.000 0.220 187 A C 1.808 179.366 177.584 -0.044 0.000 1.164 187 A CA 1.978 53.837 52.037 -0.297 0.000 0.643 187 A CB -0.820 17.811 19.000 -0.614 0.000 0.806 187 A HN 0.401 nan 8.150 nan 0.000 0.451 188 E N -0.691 119.482 120.200 -0.045 0.000 2.482 188 E HA -0.001 4.349 4.350 0.001 0.000 0.196 188 E C 1.258 177.904 176.600 0.077 0.000 1.047 188 E CA 0.523 56.927 56.400 0.006 0.000 0.869 188 E CB 0.075 29.763 29.700 -0.020 0.000 0.836 188 E HN 0.573 nan 8.360 nan 0.000 0.520 189 K N -0.524 119.959 120.400 0.139 0.000 2.387 189 K HA 0.162 4.482 4.320 0.001 0.000 0.198 189 K C -0.486 176.262 176.600 0.246 0.000 1.022 189 K CA -0.227 56.162 56.287 0.170 0.000 1.128 189 K CB 0.502 33.106 32.500 0.173 0.000 0.853 189 K HN 0.028 nan 8.250 nan 0.000 0.523 190 C N 1.902 121.345 119.300 0.239 0.000 2.482 190 C HA 0.072 4.533 4.460 0.001 0.000 0.378 190 C C 1.932 177.047 174.990 0.207 0.000 1.284 190 C CA -0.421 58.743 59.018 0.243 0.000 1.826 190 C CB 0.190 28.072 27.740 0.237 0.000 2.473 190 C HN 0.546 nan 8.230 nan 0.000 0.562 191 T N 0.435 115.113 114.554 0.207 0.000 3.065 191 T HA 0.150 4.501 4.350 0.001 0.000 0.252 191 T C 1.020 175.781 174.700 0.101 0.000 1.099 191 T CA 0.428 62.630 62.100 0.170 0.000 1.063 191 T CB 0.012 69.013 68.868 0.222 0.000 0.948 191 T HN 0.761 nan 8.240 nan 0.000 0.506 192 G N 1.366 110.208 108.800 0.071 0.000 2.684 192 G HA2 0.419 4.380 3.960 0.001 0.000 0.255 192 G HA3 0.419 4.380 3.960 0.001 0.000 0.255 192 G C -0.329 174.603 174.900 0.054 0.000 1.219 192 G CA -0.599 44.527 45.100 0.043 0.000 0.901 192 G HN 0.350 nan 8.290 nan 0.000 0.548 193 V N 2.169 122.086 119.914 0.004 0.000 2.397 193 V HA 0.210 4.330 4.120 0.001 0.000 0.262 193 V C 0.441 176.503 176.094 -0.053 0.000 1.047 193 V CA -0.304 61.955 62.300 -0.067 0.000 1.003 193 V CB -0.840 30.946 31.823 -0.062 0.000 1.037 193 V HN 0.871 nan 8.190 nan 0.000 0.480 194 H N 1.932 121.027 119.070 0.043 0.000 2.570 194 H HA 0.723 5.280 4.556 0.001 0.000 0.342 194 H C 0.229 175.591 175.328 0.056 0.000 1.245 194 H CA -0.958 55.120 56.048 0.051 0.000 1.318 194 H CB 0.547 30.341 29.762 0.054 0.000 1.694 194 H HN 0.434 nan 8.280 nan 0.000 0.592 195 S N 0.755 116.614 115.700 0.265 0.000 2.592 195 S HA 0.110 4.580 4.470 0.001 0.000 0.271 195 S C -0.022 174.773 174.600 0.325 0.000 1.326 195 S CA -0.814 57.515 58.200 0.215 0.000 1.024 195 S CB 0.442 63.755 63.200 0.189 0.000 0.921 195 S HN 0.537 nan 8.310 nan 0.000 0.527 196 E N 1.819 122.191 120.200 0.287 0.000 2.313 196 E HA 0.235 4.586 4.350 0.001 0.000 0.272 196 E C -1.665 175.088 176.600 0.255 0.000 1.038 196 E CA -2.529 54.048 56.400 0.294 0.000 0.863 196 E CB 0.444 30.330 29.700 0.309 0.000 1.060 196 E HN 0.214 nan 8.360 nan 0.000 0.402 197 P HA -0.184 nan 4.420 nan 0.000 0.217 197 P C 1.245 178.585 177.300 0.066 0.000 1.148 197 P CA 1.140 64.289 63.100 0.082 0.000 0.828 197 P CB -0.013 31.713 31.700 0.043 0.000 0.783 198 Y N -0.774 119.489 120.300 -0.061 0.000 2.165 198 Y HA -0.213 4.338 4.550 0.001 0.000 0.286 198 Y C 1.929 177.652 175.900 -0.296 0.000 1.155 198 Y CA 1.625 59.584 58.100 -0.236 0.000 1.164 198 Y CB -0.879 37.331 38.460 -0.417 0.000 0.978 198 Y HN -0.170 nan 8.280 nan 0.000 0.513 199 F N -0.563 119.438 119.950 0.085 0.000 2.293 199 F HA -0.072 4.456 4.527 0.001 0.000 0.297 199 F C 2.117 177.905 175.800 -0.020 0.000 1.089 199 F CA 1.035 59.046 58.000 0.018 0.000 1.377 199 F CB -0.537 38.533 39.000 0.116 0.000 1.051 199 F HN 0.013 nan 8.300 nan 0.000 0.511 200 I N -0.396 120.258 120.570 0.138 0.000 2.286 200 I HA -0.220 3.951 4.170 0.001 0.000 0.245 200 I C 2.282 178.416 176.117 0.029 0.000 1.104 200 I CA 1.182 62.537 61.300 0.091 0.000 1.397 200 I CB -0.372 37.675 38.000 0.079 0.000 1.072 200 I HN 0.007 nan 8.210 nan 0.000 0.417 201 E N 0.784 120.953 120.200 -0.051 0.000 2.070 201 E HA -0.242 4.108 4.350 0.001 0.000 0.197 201 E C 2.153 178.695 176.600 -0.096 0.000 1.004 201 E CA 1.324 57.673 56.400 -0.084 0.000 0.805 201 E CB 0.056 29.655 29.700 -0.169 0.000 0.744 201 E HN 0.311 nan 8.360 nan 0.000 0.451 202 E N 0.005 120.079 120.200 -0.209 0.000 2.106 202 E HA -0.150 4.201 4.350 0.001 0.000 0.192 202 E C 2.141 178.732 176.600 -0.014 0.000 0.984 202 E CA 0.783 57.082 56.400 -0.169 0.000 0.806 202 E CB -0.103 29.439 29.700 -0.263 0.000 0.750 202 E HN 0.255 nan 8.360 nan 0.000 0.458 203 R N 0.222 120.743 120.500 0.035 0.000 2.092 203 R HA -0.006 4.334 4.340 0.001 0.000 0.231 203 R C 2.536 178.896 176.300 0.101 0.000 1.119 203 R CA 0.857 57.005 56.100 0.080 0.000 0.970 203 R CB -0.240 30.120 30.300 0.100 0.000 0.864 203 R HN 0.187 nan 8.270 nan 0.000 0.440 204 I N 0.657 121.297 120.570 0.117 0.000 2.252 204 I HA -0.251 3.920 4.170 0.001 0.000 0.245 204 I C 2.055 178.319 176.117 0.245 0.000 1.102 204 I CA 1.291 62.699 61.300 0.179 0.000 1.385 204 I CB -0.150 38.019 38.000 0.282 0.000 1.064 204 I HN 0.038 nan 8.210 nan 0.000 0.414 205 K N 0.440 120.958 120.400 0.197 0.000 2.097 205 K HA -0.223 4.098 4.320 0.001 0.000 0.206 205 K C 2.196 178.902 176.600 0.177 0.000 1.049 205 K CA 1.201 57.618 56.287 0.216 0.000 0.933 205 K CB -0.142 32.410 32.500 0.088 0.000 0.717 205 K HN 0.275 nan 8.250 nan 0.000 0.442 206 Q N -0.690 119.174 119.800 0.107 0.000 2.123 206 Q HA -0.190 4.150 4.340 0.001 0.000 0.199 206 Q C 1.786 177.804 176.000 0.029 0.000 0.966 206 Q CA 1.218 57.057 55.803 0.061 0.000 0.845 206 Q CB -0.112 28.656 28.738 0.050 0.000 0.907 206 Q HN 0.386 nan 8.270 nan 0.000 0.439 207 Y N 0.135 120.364 120.300 -0.118 0.000 2.139 207 Y HA -0.305 4.246 4.550 0.001 0.000 0.282 207 Y C 1.373 177.067 175.900 -0.343 0.000 1.179 207 Y CA 2.122 60.054 58.100 -0.279 0.000 1.161 207 Y CB -0.334 37.850 38.460 -0.459 0.000 0.970 207 Y HN 0.142 nan 8.280 nan 0.000 0.511 208 F N -0.985 118.951 119.950 -0.024 0.000 2.387 208 F HA -0.017 4.511 4.527 0.001 0.000 0.294 208 F C 2.698 178.420 175.800 -0.131 0.000 1.093 208 F CA 1.055 58.981 58.000 -0.124 0.000 1.420 208 F CB -0.752 38.238 39.000 -0.016 0.000 1.086 208 F HN 0.118 nan 8.300 nan 0.000 0.531 209 S N -1.381 114.373 115.700 0.090 0.000 2.458 209 S HA 0.072 4.542 4.470 0.001 0.000 0.223 209 S C 0.699 175.278 174.600 -0.036 0.000 1.019 209 S CA 0.181 58.404 58.200 0.037 0.000 0.937 209 S CB -0.122 63.107 63.200 0.049 0.000 0.788 209 S HN -0.107 nan 8.310 nan 0.000 0.511 210 K N 2.637 122.986 120.400 -0.086 0.000 2.213 210 K HA 0.433 4.754 4.320 0.001 0.000 0.270 210 K C -0.420 176.046 176.600 -0.224 0.000 1.002 210 K CA -0.211 56.008 56.287 -0.114 0.000 0.868 210 K CB 1.577 34.032 32.500 -0.074 0.000 1.093 210 K HN 0.234 nan 8.250 nan 0.000 0.454 211 S N 1.515 117.075 115.700 -0.233 0.000 2.533 211 S HA 0.088 4.559 4.470 0.001 0.000 0.282 211 S C 0.972 175.296 174.600 -0.459 0.000 1.304 211 S CA 0.377 58.316 58.200 -0.435 0.000 1.063 211 S CB -0.222 62.806 63.200 -0.285 0.000 0.881 211 S HN 0.664 nan 8.310 nan 0.000 0.493 212 N N 4.038 122.307 118.700 -0.718 0.000 2.238 212 N HA 0.292 5.032 4.740 0.001 0.000 0.222 212 N C -0.335 174.986 175.510 -0.315 0.000 1.133 212 N CA -0.367 52.415 53.050 -0.447 0.000 0.854 212 N CB -0.102 38.145 38.487 -0.400 0.000 1.041 212 N HN 0.560 nan 8.380 nan 0.000 0.510 213 F N 1.843 121.768 119.950 -0.042 0.000 2.444 213 F HA 0.536 5.064 4.527 0.001 0.000 0.360 213 F C 1.642 177.428 175.800 -0.024 0.000 1.106 213 F CA -1.200 56.782 58.000 -0.030 0.000 1.170 213 F CB -0.404 38.583 39.000 -0.023 0.000 1.113 213 F HN 0.271 nan 8.300 nan 0.000 0.521 214 T N 0.000 114.640 114.554 0.143 0.000 3.816 214 T HA 0.000 4.351 4.350 0.001 0.000 0.228 214 T CA 0.000 62.142 62.100 0.071 0.000 1.349 214 T CB 0.000 68.894 68.868 0.043 0.000 0.612 214 T HN 0.000 nan 8.240 nan 0.000 0.658