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 1h66_1_C DATA FIRST_RESID 1 DATA SEQUENCE AGRRALIVLA HSERTSFNYA MKEAAAAALK KKGWEVVESD LYAMNFNPII DATA SEQUENCE SRKDITGKLK DPANFQYPAE SVLAYKEGHL SPDIVAEQKK LEAADLVIFQ DATA SEQUENCE FPLQWFGVPA ILKGWFERVF IGEFAYTYAA MYDKGPFRSK KAVLSITTGG DATA SEQUENCE SGSMYSLQGI HGDMNVILWP IQSGILHFCG FQVLEPQLTY SIGHTPADAR DATA SEQUENCE IQILEGWKKR LENIWDETPL YFAPSSLFDL NFQAGFLMKK EVQDEEKNKK DATA SEQUENCE FGLSVGHHLG KSIPTDNQIK ARK 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 0.000 176.870 177.584 -1.191 0.000 1.274 1 A CA 0.000 51.678 52.037 -0.598 0.000 0.836 1 A CB 0.000 18.698 19.000 -0.504 0.000 0.831 2 G N -1.287 106.264 108.800 -2.081 0.000 2.473 2 G HA2 0.598 4.514 3.960 -0.072 0.000 0.321 2 G HA3 0.598 4.514 3.960 -0.072 0.000 0.321 2 G C -0.173 173.761 174.900 -1.610 0.000 1.200 2 G CA -0.324 43.746 45.100 -1.717 0.000 0.963 2 G HN 0.675 nan 8.290 nan 0.000 0.483 3 R N -0.721 119.139 120.500 -1.066 0.000 2.555 3 R HA 0.143 4.440 4.340 -0.072 0.000 0.312 3 R C 0.160 176.298 176.300 -0.270 0.000 0.938 3 R CA -0.096 55.459 56.100 -0.908 0.000 1.112 3 R CB 0.854 30.826 30.300 -0.547 0.000 1.535 3 R HN 0.430 nan 8.270 nan 0.000 0.525 4 R N 0.419 120.900 120.500 -0.033 0.000 2.437 4 R HA 0.598 4.895 4.340 -0.072 0.000 0.310 4 R C -1.108 175.417 176.300 0.376 0.000 0.955 4 R CA -0.380 55.833 56.100 0.188 0.000 0.851 4 R CB 2.177 32.521 30.300 0.072 0.000 1.161 4 R HN -0.032 nan 8.270 nan 0.000 0.446 5 A N 2.955 125.954 122.820 0.298 0.000 2.401 5 A HA 0.675 4.952 4.320 -0.072 0.000 0.310 5 A C -1.570 176.027 177.584 0.021 0.000 1.075 5 A CA -0.678 51.433 52.037 0.122 0.000 0.746 5 A CB 1.532 20.456 19.000 -0.128 0.000 1.277 5 A HN 0.529 nan 8.150 nan 0.000 0.425 6 L N 2.463 123.668 121.223 -0.030 0.000 2.376 6 L HA 0.703 5.000 4.340 -0.072 0.000 0.275 6 L C -1.331 175.422 176.870 -0.196 0.000 0.987 6 L CA -0.217 54.577 54.840 -0.076 0.000 0.828 6 L CB 1.140 43.186 42.059 -0.023 0.000 1.249 6 L HN 0.577 nan 8.230 nan 0.000 0.409 7 I N 5.994 126.442 120.570 -0.203 0.000 2.355 7 I HA 0.399 4.526 4.170 -0.072 0.000 0.288 7 I C -0.708 175.229 176.117 -0.300 0.000 0.999 7 I CA -0.904 60.243 61.300 -0.255 0.000 1.163 7 I CB 1.763 39.650 38.000 -0.189 0.000 1.316 7 I HN 0.253 nan 8.210 nan 0.000 0.454 8 V N 7.209 126.860 119.914 -0.439 0.000 2.350 8 V HA 0.340 4.417 4.120 -0.072 0.000 0.276 8 V C -0.207 175.721 176.094 -0.277 0.000 1.028 8 V CA -0.573 61.434 62.300 -0.488 0.000 0.860 8 V CB 1.574 32.895 31.823 -0.837 0.000 0.990 8 V HN 0.441 nan 8.190 nan 0.000 0.453 9 L N 4.973 126.080 121.223 -0.193 0.000 2.329 9 L HA 0.899 5.195 4.340 -0.072 0.000 0.279 9 L C 0.214 177.093 176.870 0.015 0.000 1.014 9 L CA -0.187 54.623 54.840 -0.050 0.000 0.814 9 L CB 1.707 43.749 42.059 -0.029 0.000 1.257 9 L HN 0.662 nan 8.230 nan 0.000 0.424 10 A N 4.517 127.412 122.820 0.124 0.000 2.978 10 A HA 0.561 4.838 4.320 -0.072 0.000 0.341 10 A C -1.049 176.722 177.584 0.310 0.000 1.105 10 A CA -0.315 51.842 52.037 0.199 0.000 0.819 10 A CB -0.461 18.591 19.000 0.086 0.000 1.080 10 A HN 0.772 nan 8.150 nan 0.000 0.476 11 H N 0.735 119.935 119.070 0.217 0.000 3.026 11 H HA 0.253 4.768 4.556 -0.070 0.000 0.352 11 H C 0.724 175.882 175.328 -0.284 0.000 1.090 11 H CA 0.291 56.339 56.048 0.001 0.000 1.268 11 H CB 2.389 32.170 29.762 0.032 0.000 1.816 11 H HN 0.455 nan 8.280 nan 0.000 0.518 12 S N 2.503 117.781 115.700 -0.703 0.000 2.461 12 S HA 0.026 4.453 4.470 -0.072 0.000 0.228 12 S C 0.197 174.700 174.600 -0.161 0.000 1.005 12 S CA 0.226 57.957 58.200 -0.781 0.000 0.942 12 S CB 0.293 62.883 63.200 -1.018 0.000 0.776 12 S HN 0.443 nan 8.310 nan 0.000 0.514 13 E N 1.329 121.626 120.200 0.162 0.000 2.156 13 E HA 0.370 4.677 4.350 -0.072 0.000 0.279 13 E C 0.172 176.673 176.600 -0.166 0.000 0.965 13 E CA -0.379 56.020 56.400 -0.002 0.000 0.789 13 E CB 1.177 30.904 29.700 0.046 0.000 1.098 13 E HN 0.296 nan 8.360 nan 0.000 0.397 14 R N 0.497 120.791 120.500 -0.343 0.000 2.280 14 R HA -0.038 4.259 4.340 -0.072 0.000 0.207 14 R C 1.337 177.339 176.300 -0.498 0.000 1.043 14 R CA 1.170 56.773 56.100 -0.829 0.000 1.006 14 R CB 0.106 29.878 30.300 -0.880 0.000 0.885 14 R HN 0.493 nan 8.270 nan 0.000 0.467 15 T N -2.182 112.224 114.554 -0.247 0.000 3.107 15 T HA 0.061 4.367 4.350 -0.072 0.000 0.249 15 T C 0.861 175.508 174.700 -0.088 0.000 1.096 15 T CA -0.217 61.806 62.100 -0.130 0.000 1.012 15 T CB 0.127 68.942 68.868 -0.088 0.000 0.977 15 T HN 0.052 nan 8.240 nan 0.000 0.527 16 S N 0.224 115.828 115.700 -0.160 0.000 2.645 16 S HA 0.450 4.877 4.470 -0.072 0.000 0.266 16 S C 0.595 175.155 174.600 -0.066 0.000 1.258 16 S CA -0.860 57.213 58.200 -0.212 0.000 0.990 16 S CB 0.475 63.200 63.200 -0.792 0.000 0.967 16 S HN 0.124 nan 8.310 nan 0.000 0.556 17 F N 1.417 121.270 119.950 -0.161 0.000 2.325 17 F HA 0.046 4.529 4.527 -0.073 0.000 0.299 17 F C 2.089 177.822 175.800 -0.111 0.000 1.090 17 F CA 1.127 59.066 58.000 -0.101 0.000 1.392 17 F CB -0.510 38.437 39.000 -0.090 0.000 1.053 17 F HN 0.627 nan 8.300 nan 0.000 0.521 18 N N -0.685 117.933 118.700 -0.137 0.000 2.120 18 N HA -0.257 4.440 4.740 -0.072 0.000 0.188 18 N C 1.847 177.248 175.510 -0.181 0.000 1.024 18 N CA 1.472 54.423 53.050 -0.165 0.000 0.852 18 N CB -0.611 37.843 38.487 -0.055 0.000 1.003 18 N HN 0.377 nan 8.380 nan 0.000 0.424 19 Y N 1.874 122.020 120.300 -0.256 0.000 2.181 19 Y HA -0.160 4.346 4.550 -0.073 0.000 0.288 19 Y C 2.414 178.196 175.900 -0.196 0.000 1.146 19 Y CA 1.602 59.593 58.100 -0.183 0.000 1.164 19 Y CB -0.410 37.951 38.460 -0.164 0.000 0.982 19 Y HN 0.048 nan 8.280 nan 0.000 0.515 20 A N 0.066 122.800 122.820 -0.143 0.000 1.908 20 A HA -0.228 4.049 4.320 -0.072 0.000 0.218 20 A C 2.215 179.586 177.584 -0.355 0.000 1.181 20 A CA 2.006 53.896 52.037 -0.244 0.000 0.627 20 A CB -0.680 18.125 19.000 -0.325 0.000 0.818 20 A HN 0.486 nan 8.150 nan 0.000 0.445 21 M N -0.422 118.897 119.600 -0.468 0.000 2.117 21 M HA -0.125 4.311 4.480 -0.072 0.000 0.262 21 M C 2.163 178.401 176.300 -0.104 0.000 1.065 21 M CA 1.861 56.979 55.300 -0.302 0.000 1.114 21 M CB -0.991 31.367 32.600 -0.402 0.000 1.361 21 M HN 0.555 nan 8.290 nan 0.000 0.408 22 K N 0.208 120.477 120.400 -0.218 0.000 2.057 22 K HA -0.168 4.109 4.320 -0.072 0.000 0.206 22 K C 1.703 178.144 176.600 -0.264 0.000 1.050 22 K CA 1.119 57.271 56.287 -0.225 0.000 0.935 22 K CB 0.127 32.425 32.500 -0.337 0.000 0.715 22 K HN 0.189 nan 8.250 nan 0.000 0.439 23 E N 0.464 120.458 120.200 -0.344 0.000 2.106 23 E HA -0.138 4.169 4.350 -0.072 0.000 0.192 23 E C 1.922 178.416 176.600 -0.177 0.000 0.984 23 E CA 1.076 57.316 56.400 -0.267 0.000 0.806 23 E CB -0.214 29.346 29.700 -0.233 0.000 0.750 23 E HN 0.407 nan 8.360 nan 0.000 0.458 24 A N 1.588 124.319 122.820 -0.150 0.000 1.858 24 A HA -0.109 4.168 4.320 -0.072 0.000 0.216 24 A C 2.451 179.913 177.584 -0.202 0.000 1.190 24 A CA 2.264 54.227 52.037 -0.124 0.000 0.617 24 A CB -0.733 18.241 19.000 -0.043 0.000 0.827 24 A HN 0.272 nan 8.150 nan 0.000 0.443 25 A N -0.189 122.501 122.820 -0.217 0.000 1.908 25 A HA 0.122 4.399 4.320 -0.072 0.000 0.218 25 A C 2.522 179.916 177.584 -0.317 0.000 1.181 25 A CA 2.307 54.114 52.037 -0.382 0.000 0.627 25 A CB -1.085 17.777 19.000 -0.231 0.000 0.818 25 A HN 1.116 nan 8.150 nan 0.000 0.445 26 A N -0.191 122.492 122.820 -0.228 0.000 1.902 26 A HA 0.142 4.419 4.320 -0.072 0.000 0.217 26 A C 2.519 180.003 177.584 -0.167 0.000 1.181 26 A CA 2.206 54.128 52.037 -0.193 0.000 0.623 26 A CB -1.045 17.858 19.000 -0.161 0.000 0.818 26 A HN 1.063 nan 8.150 nan 0.000 0.443 27 A N -0.106 122.621 122.820 -0.155 0.000 1.858 27 A HA 0.145 4.422 4.320 -0.072 0.000 0.216 27 A C 2.552 180.059 177.584 -0.128 0.000 1.190 27 A CA 2.302 54.267 52.037 -0.119 0.000 0.617 27 A CB -1.161 17.777 19.000 -0.104 0.000 0.827 27 A HN 1.075 nan 8.150 nan 0.000 0.443 28 A N -0.718 121.992 122.820 -0.182 0.000 1.858 28 A HA -0.030 4.247 4.320 -0.072 0.000 0.216 28 A C 2.030 179.504 177.584 -0.183 0.000 1.190 28 A CA 1.782 53.705 52.037 -0.189 0.000 0.617 28 A CB -0.646 18.188 19.000 -0.277 0.000 0.827 28 A HN 0.392 nan 8.150 nan 0.000 0.443 29 L N -0.049 121.004 121.223 -0.283 0.000 2.042 29 L HA -0.166 4.130 4.340 -0.072 0.000 0.210 29 L C 2.362 179.208 176.870 -0.041 0.000 1.076 29 L CA 2.044 56.681 54.840 -0.339 0.000 0.749 29 L CB -0.873 40.840 42.059 -0.578 0.000 0.893 29 L HN 0.391 nan 8.230 nan 0.000 0.432 30 K N -0.607 119.767 120.400 -0.044 0.000 2.097 30 K HA -0.179 4.097 4.320 -0.072 0.000 0.206 30 K C 2.033 178.654 176.600 0.035 0.000 1.049 30 K CA 1.226 57.527 56.287 0.023 0.000 0.933 30 K CB -0.102 32.389 32.500 -0.014 0.000 0.717 30 K HN 0.283 nan 8.250 nan 0.000 0.442 31 K N 0.800 121.201 120.400 0.002 0.000 2.063 31 K HA -0.116 4.161 4.320 -0.072 0.000 0.208 31 K C 1.673 178.296 176.600 0.038 0.000 1.048 31 K CA 1.077 57.367 56.287 0.005 0.000 0.928 31 K CB 0.040 32.529 32.500 -0.019 0.000 0.713 31 K HN -0.082 nan 8.250 nan 0.000 0.442 32 K N -0.194 120.258 120.400 0.085 0.000 2.551 32 K HA 0.018 4.294 4.320 -0.072 0.000 0.192 32 K C 0.848 177.535 176.600 0.145 0.000 1.027 32 K CA 0.784 57.156 56.287 0.142 0.000 1.059 32 K CB 0.504 33.148 32.500 0.240 0.000 0.831 32 K HN 0.494 nan 8.250 nan 0.000 0.508 33 G N 0.602 109.474 108.800 0.120 0.000 2.141 33 G HA2 -0.208 3.709 3.960 -0.072 0.000 0.231 33 G HA3 -0.208 3.709 3.960 -0.072 0.000 0.231 33 G C -0.306 174.624 174.900 0.050 0.000 0.984 33 G CA -0.162 44.964 45.100 0.042 0.000 0.660 33 G HN 0.175 nan 8.290 nan 0.000 0.525 34 W N 0.842 122.093 121.300 -0.081 0.000 2.183 34 W HA 0.635 5.253 4.660 -0.071 0.000 0.348 34 W C 0.589 177.065 176.519 -0.073 0.000 1.257 34 W CA -0.511 56.782 57.345 -0.088 0.000 1.324 34 W CB 0.523 29.927 29.460 -0.093 0.000 1.144 34 W HN -0.057 nan 8.180 nan 0.000 0.622 35 E N 1.387 121.715 120.200 0.215 0.000 2.115 35 E HA 0.310 4.617 4.350 -0.072 0.000 0.282 35 E C -0.981 175.693 176.600 0.123 0.000 0.987 35 E CA -0.543 55.923 56.400 0.110 0.000 0.797 35 E CB 1.374 31.111 29.700 0.062 0.000 1.086 35 E HN 0.084 nan 8.360 nan 0.000 0.397 36 V N 3.706 123.656 119.914 0.060 0.000 2.448 36 V HA 0.361 4.438 4.120 -0.072 0.000 0.295 36 V C 0.105 176.198 176.094 -0.002 0.000 1.025 36 V CA -0.798 61.509 62.300 0.011 0.000 0.859 36 V CB 1.909 33.706 31.823 -0.044 0.000 0.988 36 V HN 0.357 nan 8.190 nan 0.000 0.431 37 V N 4.349 124.260 119.914 -0.006 0.000 2.715 37 V HA 0.568 4.645 4.120 -0.072 0.000 0.310 37 V C -0.288 175.784 176.094 -0.038 0.000 1.054 37 V CA -0.656 61.642 62.300 -0.005 0.000 0.928 37 V CB 2.274 34.112 31.823 0.024 0.000 1.007 37 V HN 0.943 nan 8.190 nan 0.000 0.437 38 E N 1.158 121.336 120.200 -0.035 0.000 2.277 38 E HA 0.625 4.932 4.350 -0.072 0.000 0.266 38 E C -1.184 175.384 176.600 -0.053 0.000 0.901 38 E CA -0.596 55.764 56.400 -0.066 0.000 0.782 38 E CB 2.191 31.851 29.700 -0.066 0.000 1.228 38 E HN 0.532 nan 8.360 nan 0.000 0.424 39 S N 1.711 117.345 115.700 -0.110 0.000 2.259 39 S HA 0.079 4.506 4.470 -0.072 0.000 0.181 39 S C -1.135 173.373 174.600 -0.153 0.000 1.589 39 S CA -0.611 57.513 58.200 -0.126 0.000 1.234 39 S CB 0.252 63.319 63.200 -0.221 0.000 1.119 39 S HN 0.420 nan 8.310 nan 0.000 0.458 40 D N 3.517 123.887 120.400 -0.049 0.000 2.470 40 D HA 0.161 4.758 4.640 -0.072 0.000 0.226 40 D C 1.389 177.712 176.300 0.037 0.000 1.196 40 D CA -0.272 53.737 54.000 0.014 0.000 0.979 40 D CB 0.195 41.047 40.800 0.088 0.000 1.059 40 D HN 0.395 nan 8.370 nan 0.000 0.515 41 L N 2.829 124.026 121.223 -0.044 0.000 2.034 41 L HA -0.299 3.998 4.340 -0.072 0.000 0.217 41 L C 1.787 178.703 176.870 0.076 0.000 1.077 41 L CA 1.427 56.238 54.840 -0.048 0.000 0.769 41 L CB -0.682 41.257 42.059 -0.200 0.000 0.890 41 L HN 0.451 nan 8.230 nan 0.000 0.435 42 Y N -0.148 120.197 120.300 0.075 0.000 2.181 42 Y HA -0.204 4.302 4.550 -0.074 0.000 0.288 42 Y C 2.633 178.585 175.900 0.087 0.000 1.146 42 Y CA 1.382 59.535 58.100 0.088 0.000 1.164 42 Y CB -0.436 38.068 38.460 0.074 0.000 0.982 42 Y HN 0.138 nan 8.280 nan 0.000 0.515 43 A N -0.791 122.173 122.820 0.241 0.000 2.119 43 A HA -0.099 4.177 4.320 -0.072 0.000 0.217 43 A C 1.948 179.612 177.584 0.134 0.000 1.153 43 A CA 1.100 53.234 52.037 0.162 0.000 0.692 43 A CB -0.660 18.424 19.000 0.140 0.000 0.799 43 A HN 0.474 nan 8.150 nan 0.000 0.458 44 M N -0.380 119.306 119.600 0.143 0.000 2.561 44 M HA 0.068 4.505 4.480 -0.072 0.000 0.238 44 M C -0.162 176.233 176.300 0.159 0.000 1.131 44 M CA -0.019 55.370 55.300 0.150 0.000 1.046 44 M CB -0.025 32.682 32.600 0.178 0.000 1.532 44 M HN 0.387 nan 8.290 nan 0.000 0.497 45 N N 0.830 119.614 118.700 0.140 0.000 2.727 45 N HA -0.213 4.484 4.740 -0.072 0.000 0.249 45 N C -0.604 174.964 175.510 0.097 0.000 1.048 45 N CA 0.618 53.727 53.050 0.098 0.000 0.714 45 N CB -1.727 36.804 38.487 0.073 0.000 0.959 45 N HN 0.321 nan 8.380 nan 0.000 0.544 46 F N 2.152 122.096 119.950 -0.010 0.000 2.538 46 F HA 0.080 4.562 4.527 -0.075 0.000 0.371 46 F C 1.090 176.875 175.800 -0.025 0.000 1.087 46 F CA -0.357 57.644 58.000 0.003 0.000 1.250 46 F CB 0.328 39.344 39.000 0.026 0.000 1.110 46 F HN 0.089 nan 8.300 nan 0.000 0.570 47 N N 8.006 126.204 118.700 -0.837 0.000 2.414 47 N HA 0.245 4.942 4.740 -0.072 0.000 0.256 47 N C -2.097 172.884 175.510 -0.881 0.000 1.029 47 N CA -1.678 50.999 53.050 -0.623 0.000 0.948 47 N CB 1.135 39.374 38.487 -0.413 0.000 1.102 47 N HN 0.370 nan 8.380 nan 0.000 0.496 48 P HA 0.169 nan 4.420 nan 0.000 0.262 48 P C -0.377 176.876 177.300 -0.079 0.000 1.304 48 P CA 0.060 63.103 63.100 -0.094 0.000 0.859 48 P CB 0.359 32.100 31.700 0.068 0.000 1.310 49 I N 2.856 123.345 120.570 -0.135 0.000 2.312 49 I HA 0.225 4.352 4.170 -0.072 0.000 0.290 49 I C 1.237 177.289 176.117 -0.107 0.000 1.008 49 I CA -1.723 59.517 61.300 -0.100 0.000 1.226 49 I CB 0.865 38.814 38.000 -0.086 0.000 1.371 49 I HN -0.086 nan 8.210 nan 0.000 0.468 50 I N 4.484 124.970 120.570 -0.141 0.000 2.696 50 I HA 0.549 4.676 4.170 -0.072 0.000 0.284 50 I C 0.480 176.532 176.117 -0.108 0.000 1.129 50 I CA 0.265 61.433 61.300 -0.220 0.000 1.410 50 I CB 1.069 38.678 38.000 -0.652 0.000 1.399 50 I HN 0.729 nan 8.210 nan 0.000 0.579 51 S N 3.843 119.581 115.700 0.064 0.000 2.643 51 S HA 0.325 4.752 4.470 -0.072 0.000 0.266 51 S C 0.405 175.093 174.600 0.146 0.000 1.130 51 S CA -0.850 57.408 58.200 0.098 0.000 0.817 51 S CB 1.230 64.420 63.200 -0.017 0.000 1.107 51 S HN 0.921 nan 8.310 nan 0.000 0.471 52 R N 0.594 120.938 120.500 -0.260 0.000 2.328 52 R HA 0.132 4.429 4.340 -0.072 0.000 0.207 52 R C 0.896 177.095 176.300 -0.167 0.000 1.056 52 R CA 0.663 56.452 56.100 -0.519 0.000 1.016 52 R CB -0.559 29.091 30.300 -1.083 0.000 0.872 52 R HN 0.585 nan 8.270 nan 0.000 0.471 53 K N 0.841 121.191 120.400 -0.083 0.000 2.525 53 K HA -0.025 4.252 4.320 -0.072 0.000 0.192 53 K C 0.220 176.828 176.600 0.012 0.000 1.029 53 K CA 0.537 56.798 56.287 -0.043 0.000 1.029 53 K CB 0.245 32.717 32.500 -0.048 0.000 0.814 53 K HN 0.174 nan 8.250 nan 0.000 0.503 54 D N 0.368 120.816 120.400 0.080 0.000 2.349 54 D HA 0.032 4.628 4.640 -0.072 0.000 0.215 54 D C -0.123 176.230 176.300 0.088 0.000 1.016 54 D CA 0.581 54.651 54.000 0.117 0.000 0.870 54 D CB 0.261 41.215 40.800 0.257 0.000 0.917 54 D HN 0.055 nan 8.370 nan 0.000 0.524 55 I N 0.266 120.874 120.570 0.062 0.000 2.406 55 I HA 0.086 4.213 4.170 -0.072 0.000 0.290 55 I C 1.525 177.653 176.117 0.018 0.000 0.999 55 I CA -0.270 61.062 61.300 0.054 0.000 1.124 55 I CB 2.040 40.076 38.000 0.060 0.000 1.289 55 I HN -0.242 nan 8.210 nan 0.000 0.441 56 T N 1.011 115.591 114.554 0.043 0.000 3.051 56 T HA 0.226 4.533 4.350 -0.072 0.000 0.255 56 T C 1.117 175.788 174.700 -0.049 0.000 1.085 56 T CA 0.448 62.559 62.100 0.019 0.000 1.109 56 T CB -0.181 68.725 68.868 0.063 0.000 0.921 56 T HN 0.585 nan 8.240 nan 0.000 0.488 57 G N 2.118 110.805 108.800 -0.188 0.000 2.679 57 G HA2 0.424 4.341 3.960 -0.072 0.000 0.202 57 G HA3 0.424 4.341 3.960 -0.072 0.000 0.202 57 G C -0.416 174.310 174.900 -0.290 0.000 1.566 57 G CA -0.702 44.100 45.100 -0.496 0.000 1.074 57 G HN 0.785 nan 8.290 nan 0.000 0.564 58 K N -0.557 119.659 120.400 -0.307 0.000 2.221 58 K HA 0.596 4.873 4.320 -0.072 0.000 0.258 58 K C -0.657 175.880 176.600 -0.104 0.000 0.944 58 K CA -0.750 55.449 56.287 -0.148 0.000 0.823 58 K CB 1.941 34.378 32.500 -0.106 0.000 1.113 58 K HN 0.245 nan 8.250 nan 0.000 0.431 59 L N 3.245 124.447 121.223 -0.036 0.000 2.439 59 L HA 0.141 4.438 4.340 -0.072 0.000 0.269 59 L C 1.687 178.571 176.870 0.023 0.000 1.179 59 L CA -0.307 54.552 54.840 0.031 0.000 0.828 59 L CB 0.702 42.823 42.059 0.104 0.000 1.106 59 L HN 0.886 nan 8.230 nan 0.000 0.467 60 K N 0.771 121.190 120.400 0.031 0.000 2.148 60 K HA -0.116 4.161 4.320 -0.072 0.000 0.204 60 K C 0.155 176.771 176.600 0.027 0.000 1.050 60 K CA 1.259 57.557 56.287 0.019 0.000 0.942 60 K CB 0.285 32.792 32.500 0.013 0.000 0.724 60 K HN 0.574 nan 8.250 nan 0.000 0.446 61 D N -0.496 119.934 120.400 0.051 0.000 2.517 61 D HA 0.201 4.798 4.640 -0.072 0.000 0.263 61 D C -2.313 174.046 176.300 0.099 0.000 1.233 61 D CA -2.069 51.964 54.000 0.055 0.000 0.849 61 D CB 1.545 42.367 40.800 0.036 0.000 1.261 61 D HN -0.098 nan 8.370 nan 0.000 0.516 62 P HA -0.045 nan 4.420 nan 0.000 0.221 62 P C 1.073 178.421 177.300 0.081 0.000 1.145 62 P CA 0.817 63.966 63.100 0.082 0.000 0.795 62 P CB 0.437 32.155 31.700 0.031 0.000 0.775 63 A N -0.850 122.009 122.820 0.065 0.000 1.929 63 A HA -0.076 4.200 4.320 -0.072 0.000 0.216 63 A C 1.372 179.000 177.584 0.074 0.000 1.176 63 A CA 1.212 53.281 52.037 0.054 0.000 0.628 63 A CB -0.910 18.111 19.000 0.035 0.000 0.816 63 A HN 0.202 nan 8.150 nan 0.000 0.444 64 N N -0.973 117.778 118.700 0.085 0.000 2.746 64 N HA 0.321 5.017 4.740 -0.072 0.000 0.250 64 N C -1.197 174.383 175.510 0.117 0.000 1.146 64 N CA -0.548 52.553 53.050 0.084 0.000 0.828 64 N CB 0.066 38.578 38.487 0.041 0.000 1.158 64 N HN 0.209 nan 8.380 nan 0.000 0.519 65 F N 2.029 121.994 119.950 0.024 0.000 2.472 65 F HA 0.316 4.799 4.527 -0.074 0.000 0.364 65 F C -0.036 175.798 175.800 0.056 0.000 1.090 65 F CA 0.029 58.051 58.000 0.036 0.000 1.188 65 F CB 0.629 39.655 39.000 0.043 0.000 1.105 65 F HN 0.371 nan 8.300 nan 0.000 0.536 66 Q N 6.002 125.379 119.800 -0.706 0.000 2.347 66 Q HA 0.102 4.399 4.340 -0.072 0.000 0.265 66 Q C -0.027 175.526 176.000 -0.746 0.000 1.024 66 Q CA -0.630 54.861 55.803 -0.521 0.000 0.731 66 Q CB 1.401 30.005 28.738 -0.223 0.000 1.245 66 Q HN 0.893 nan 8.270 nan 0.000 0.472 67 Y N 4.982 124.823 120.300 -0.765 0.000 2.069 67 Y HA -0.241 4.269 4.550 -0.068 0.000 0.278 67 Y C -1.045 174.752 175.900 -0.170 0.000 1.175 67 Y CA 2.374 60.213 58.100 -0.435 0.000 1.134 67 Y CB -0.544 37.868 38.460 -0.080 0.000 0.965 67 Y HN 0.608 nan 8.280 nan 0.000 0.498 68 P HA -0.266 nan 4.420 nan 0.000 0.213 68 P C 1.496 178.752 177.300 -0.073 0.000 1.170 68 P CA 2.750 65.875 63.100 0.041 0.000 0.902 68 P CB -0.370 31.410 31.700 0.133 0.000 0.789 69 A N -0.176 122.592 122.820 -0.087 0.000 1.902 69 A HA -0.223 4.054 4.320 -0.072 0.000 0.217 69 A C 2.190 179.706 177.584 -0.113 0.000 1.181 69 A CA 1.638 53.628 52.037 -0.078 0.000 0.623 69 A CB -1.170 17.790 19.000 -0.067 0.000 0.818 69 A HN 0.113 nan 8.150 nan 0.000 0.443 70 E N 0.372 120.453 120.200 -0.198 0.000 2.106 70 E HA -0.133 4.174 4.350 -0.072 0.000 0.192 70 E C 2.468 178.990 176.600 -0.129 0.000 0.984 70 E CA 1.478 57.798 56.400 -0.134 0.000 0.806 70 E CB -0.461 29.175 29.700 -0.108 0.000 0.750 70 E HN 0.782 nan 8.360 nan 0.000 0.458 71 S N 0.406 115.932 115.700 -0.290 0.000 2.406 71 S HA -0.067 4.360 4.470 -0.072 0.000 0.228 71 S C 2.255 176.803 174.600 -0.085 0.000 1.020 71 S CA 0.861 58.898 58.200 -0.273 0.000 0.965 71 S CB -0.446 62.414 63.200 -0.567 0.000 0.798 71 S HN 0.020 nan 8.310 nan 0.000 0.488 72 V N 1.545 121.414 119.914 -0.074 0.000 2.358 72 V HA -0.042 4.035 4.120 -0.072 0.000 0.246 72 V C 2.455 178.579 176.094 0.051 0.000 1.047 72 V CA 1.589 63.885 62.300 -0.006 0.000 1.035 72 V CB -0.718 31.076 31.823 -0.048 0.000 0.658 72 V HN 0.472 nan 8.190 nan 0.000 0.452 73 L N 0.840 122.075 121.223 0.020 0.000 2.083 73 L HA -0.051 4.246 4.340 -0.072 0.000 0.209 73 L C 2.433 179.350 176.870 0.078 0.000 1.083 73 L CA 2.297 57.161 54.840 0.040 0.000 0.752 73 L CB -0.919 41.159 42.059 0.032 0.000 0.899 73 L HN 0.226 nan 8.230 nan 0.000 0.433 74 A N -1.324 121.551 122.820 0.091 0.000 1.902 74 A HA -0.294 3.983 4.320 -0.072 0.000 0.217 74 A C 2.299 179.937 177.584 0.090 0.000 1.181 74 A CA 1.853 53.972 52.037 0.137 0.000 0.623 74 A CB -1.192 17.872 19.000 0.107 0.000 0.818 74 A HN 0.620 nan 8.150 nan 0.000 0.443 75 Y N 0.944 121.221 120.300 -0.038 0.000 2.145 75 Y HA -0.180 4.328 4.550 -0.071 0.000 0.286 75 Y C 2.178 178.040 175.900 -0.064 0.000 1.145 75 Y CA 2.174 60.236 58.100 -0.062 0.000 1.148 75 Y CB -0.293 38.133 38.460 -0.056 0.000 0.981 75 Y HN 0.299 nan 8.280 nan 0.000 0.507 76 K N -0.341 119.985 120.400 -0.123 0.000 2.057 76 K HA -0.188 4.089 4.320 -0.072 0.000 0.207 76 K C 1.834 178.305 176.600 -0.215 0.000 1.049 76 K CA 1.831 57.992 56.287 -0.209 0.000 0.931 76 K CB -0.146 32.314 32.500 -0.068 0.000 0.714 76 K HN 0.225 nan 8.250 nan 0.000 0.440 77 E N -0.789 119.315 120.200 -0.161 0.000 2.474 77 E HA 0.047 4.354 4.350 -0.072 0.000 0.194 77 E C 0.330 176.640 176.600 -0.485 0.000 1.041 77 E CA 0.385 56.638 56.400 -0.244 0.000 0.874 77 E CB 0.796 30.440 29.700 -0.094 0.000 0.914 77 E HN 0.441 nan 8.360 nan 0.000 0.498 78 G N 0.990 109.555 108.800 -0.392 0.000 2.171 78 G HA2 -0.240 3.677 3.960 -0.072 0.000 0.238 78 G HA3 -0.240 3.677 3.960 -0.072 0.000 0.238 78 G C 0.137 174.828 174.900 -0.349 0.000 1.039 78 G CA 0.153 45.044 45.100 -0.348 0.000 0.759 78 G HN 0.384 nan 8.290 nan 0.000 0.501 79 H N -0.640 118.415 119.070 -0.025 0.000 2.505 79 H HA 0.314 4.827 4.556 -0.072 0.000 0.286 79 H C 1.505 176.836 175.328 0.005 0.000 1.072 79 H CA -0.202 55.841 56.048 -0.009 0.000 1.141 79 H CB 0.337 30.096 29.762 -0.005 0.000 1.550 79 H HN 0.390 nan 8.280 nan 0.000 0.547 80 L N 1.893 123.171 121.223 0.091 0.000 2.436 80 L HA 0.080 4.377 4.340 -0.072 0.000 0.265 80 L C 0.980 177.886 176.870 0.060 0.000 1.168 80 L CA -0.420 54.465 54.840 0.076 0.000 0.815 80 L CB 0.715 42.811 42.059 0.062 0.000 1.109 80 L HN 0.181 nan 8.230 nan 0.000 0.462 81 S N 1.227 116.961 115.700 0.057 0.000 2.573 81 S HA 0.106 4.533 4.470 -0.072 0.000 0.277 81 S C -1.866 172.758 174.600 0.040 0.000 1.346 81 S CA -1.055 57.172 58.200 0.044 0.000 1.034 81 S CB 0.663 63.885 63.200 0.035 0.000 0.879 81 S HN 0.431 nan 8.310 nan 0.000 0.528 82 P HA -0.209 nan 4.420 nan 0.000 0.216 82 P C 1.184 178.517 177.300 0.055 0.000 1.154 82 P CA 1.757 64.880 63.100 0.039 0.000 0.865 82 P CB -0.122 31.599 31.700 0.035 0.000 0.789 83 D N -0.525 119.915 120.400 0.068 0.000 2.144 83 D HA -0.145 4.452 4.640 -0.072 0.000 0.200 83 D C 1.947 178.328 176.300 0.135 0.000 0.978 83 D CA 1.164 55.234 54.000 0.116 0.000 0.833 83 D CB -1.220 39.657 40.800 0.128 0.000 0.961 83 D HN 0.222 nan 8.370 nan 0.000 0.470 84 I N 0.493 121.120 120.570 0.094 0.000 2.252 84 I HA -0.213 3.914 4.170 -0.072 0.000 0.245 84 I C 2.595 178.712 176.117 0.001 0.000 1.102 84 I CA 0.555 61.891 61.300 0.059 0.000 1.385 84 I CB -0.124 37.903 38.000 0.044 0.000 1.064 84 I HN -0.091 nan 8.210 nan 0.000 0.414 85 V N 1.236 121.153 119.914 0.006 0.000 2.332 85 V HA -0.328 3.749 4.120 -0.072 0.000 0.248 85 V C 2.726 178.824 176.094 0.006 0.000 1.055 85 V CA 2.121 64.412 62.300 -0.016 0.000 1.038 85 V CB -0.987 30.838 31.823 0.003 0.000 0.651 85 V HN 0.510 nan 8.190 nan 0.000 0.450 86 A N -0.707 122.141 122.820 0.047 0.000 1.930 86 A HA -0.172 4.104 4.320 -0.072 0.000 0.217 86 A C 2.195 179.838 177.584 0.099 0.000 1.175 86 A CA 1.518 53.598 52.037 0.072 0.000 0.627 86 A CB -0.335 18.718 19.000 0.089 0.000 0.815 86 A HN 0.527 nan 8.150 nan 0.000 0.443 87 E N 0.006 120.274 120.200 0.113 0.000 2.107 87 E HA -0.146 4.161 4.350 -0.072 0.000 0.191 87 E C 2.128 178.813 176.600 0.142 0.000 0.982 87 E CA 0.978 57.481 56.400 0.172 0.000 0.809 87 E CB -0.404 29.397 29.700 0.168 0.000 0.756 87 E HN 0.765 nan 8.360 nan 0.000 0.459 88 Q N 0.551 120.349 119.800 -0.003 0.000 2.170 88 Q HA -0.102 4.195 4.340 -0.072 0.000 0.203 88 Q C 2.051 178.110 176.000 0.100 0.000 0.976 88 Q CA 1.009 56.740 55.803 -0.120 0.000 0.858 88 Q CB -0.047 28.287 28.738 -0.674 0.000 0.907 88 Q HN 0.158 nan 8.270 nan 0.000 0.433 89 K N 0.667 121.116 120.400 0.081 0.000 2.097 89 K HA -0.095 4.181 4.320 -0.072 0.000 0.205 89 K C 1.966 178.650 176.600 0.140 0.000 1.050 89 K CA 0.895 57.250 56.287 0.113 0.000 0.938 89 K CB 0.125 32.671 32.500 0.077 0.000 0.718 89 K HN 0.083 nan 8.250 nan 0.000 0.442 90 K N 0.762 121.253 120.400 0.152 0.000 2.025 90 K HA -0.086 4.191 4.320 -0.072 0.000 0.207 90 K C 2.138 178.846 176.600 0.179 0.000 1.049 90 K CA 0.990 57.370 56.287 0.154 0.000 0.933 90 K CB -0.119 32.483 32.500 0.170 0.000 0.714 90 K HN 0.083 nan 8.250 nan 0.000 0.438 91 L N 0.976 122.347 121.223 0.247 0.000 2.046 91 L HA -0.214 4.083 4.340 -0.072 0.000 0.208 91 L C 2.551 179.489 176.870 0.112 0.000 1.077 91 L CA 1.221 56.192 54.840 0.217 0.000 0.747 91 L CB -0.232 42.028 42.059 0.336 0.000 0.896 91 L HN 0.204 nan 8.230 nan 0.000 0.432 92 E N 0.071 120.407 120.200 0.228 0.000 2.110 92 E HA -0.219 4.087 4.350 -0.072 0.000 0.193 92 E C 2.010 178.684 176.600 0.123 0.000 0.988 92 E CA 1.509 58.033 56.400 0.207 0.000 0.804 92 E CB -0.015 29.855 29.700 0.283 0.000 0.745 92 E HN 0.430 nan 8.360 nan 0.000 0.458 93 A N 0.518 123.407 122.820 0.115 0.000 1.930 93 A HA 0.334 4.611 4.320 -0.072 0.000 0.215 93 A C 1.430 179.064 177.584 0.084 0.000 1.176 93 A CA 0.692 52.781 52.037 0.086 0.000 0.632 93 A CB -0.636 18.411 19.000 0.079 0.000 0.819 93 A HN 0.339 nan 8.150 nan 0.000 0.445 94 A N 0.179 123.060 122.820 0.101 0.000 2.498 94 A HA 0.313 4.590 4.320 -0.072 0.000 0.239 94 A C 0.519 178.202 177.584 0.165 0.000 1.068 94 A CA 0.357 52.472 52.037 0.129 0.000 0.766 94 A CB 0.170 19.250 19.000 0.134 0.000 1.003 94 A HN 0.414 nan 8.150 nan 0.000 0.497 95 D N 0.118 120.653 120.400 0.225 0.000 2.431 95 D HA 0.115 4.712 4.640 -0.072 0.000 0.235 95 D C 0.010 176.650 176.300 0.567 0.000 0.980 95 D CA 0.714 54.905 54.000 0.318 0.000 0.912 95 D CB 0.222 41.057 40.800 0.058 0.000 1.056 95 D HN 0.396 nan 8.370 nan 0.000 0.494 96 L N 1.101 122.627 121.223 0.506 0.000 2.346 96 L HA 0.426 4.723 4.340 -0.072 0.000 0.274 96 L C -1.294 175.670 176.870 0.157 0.000 1.007 96 L CA -0.628 54.463 54.840 0.417 0.000 0.818 96 L CB 2.253 44.533 42.059 0.368 0.000 1.284 96 L HN -0.327 nan 8.230 nan 0.000 0.424 97 V N 6.081 126.024 119.914 0.049 0.000 2.483 97 V HA 0.494 4.570 4.120 -0.072 0.000 0.297 97 V C -0.213 175.692 176.094 -0.314 0.000 1.027 97 V CA -0.433 61.756 62.300 -0.185 0.000 0.855 97 V CB 1.551 33.243 31.823 -0.218 0.000 0.995 97 V HN 0.607 nan 8.190 nan 0.000 0.424 98 I N 4.748 125.090 120.570 -0.380 0.000 2.354 98 I HA 0.476 4.603 4.170 -0.072 0.000 0.292 98 I C -1.022 174.834 176.117 -0.436 0.000 0.989 98 I CA -0.259 60.896 61.300 -0.242 0.000 1.188 98 I CB 1.531 39.487 38.000 -0.074 0.000 1.342 98 I HN 0.435 nan 8.210 nan 0.000 0.457 99 F N 4.628 124.596 119.950 0.030 0.000 2.308 99 F HA 0.352 4.838 4.527 -0.068 0.000 0.370 99 F C 0.285 176.163 175.800 0.129 0.000 1.100 99 F CA -0.658 57.387 58.000 0.075 0.000 1.108 99 F CB 1.139 40.248 39.000 0.183 0.000 1.293 99 F HN 0.376 nan 8.300 nan 0.000 0.478 100 Q N 5.559 125.463 119.800 0.173 0.000 2.340 100 Q HA 0.630 4.927 4.340 -0.072 0.000 0.259 100 Q C -1.348 174.761 176.000 0.182 0.000 0.964 100 Q CA -0.383 55.440 55.803 0.034 0.000 0.900 100 Q CB 0.667 29.378 28.738 -0.045 0.000 1.228 100 Q HN 0.495 nan 8.270 nan 0.000 0.449 101 F N 1.756 121.689 119.950 -0.029 0.000 2.719 101 F HA 0.777 5.260 4.527 -0.073 0.000 0.309 101 F C -3.015 172.782 175.800 -0.006 0.000 1.138 101 F CA -2.343 55.662 58.000 0.009 0.000 0.943 101 F CB 1.029 40.036 39.000 0.011 0.000 1.304 101 F HN 0.307 nan 8.300 nan 0.000 0.445 102 P HA 0.288 nan 4.420 nan 0.000 0.288 102 P C -0.968 176.423 177.300 0.152 0.000 1.267 102 P CA -0.232 62.914 63.100 0.076 0.000 0.815 102 P CB 2.201 33.983 31.700 0.138 0.000 0.989 103 L N 3.525 124.743 121.223 -0.009 0.000 2.462 103 L HA 0.102 4.399 4.340 -0.072 0.000 0.272 103 L C 0.092 176.936 176.870 -0.044 0.000 1.166 103 L CA 1.029 55.878 54.840 0.016 0.000 0.880 103 L CB -0.309 41.649 42.059 -0.168 0.000 1.142 103 L HN 0.322 nan 8.230 nan 0.000 0.473 104 Q N 5.048 124.858 119.800 0.018 0.000 2.303 104 Q HA 0.190 4.487 4.340 -0.072 0.000 0.267 104 Q C -1.230 174.825 176.000 0.093 0.000 1.011 104 Q CA -0.596 55.183 55.803 -0.040 0.000 0.740 104 Q CB 0.978 29.749 28.738 0.055 0.000 1.250 104 Q HN 0.767 nan 8.270 nan 0.000 0.458 105 W N 3.111 124.421 121.300 0.016 0.000 6.111 105 W HA -0.281 4.381 4.660 0.003 0.000 0.409 105 W C -0.600 176.114 176.519 0.324 0.000 1.586 105 W CA 0.045 57.495 57.345 0.175 0.000 1.027 105 W CB -1.802 27.757 29.460 0.165 0.000 2.784 105 W HN 0.864 nan 8.180 nan 0.000 1.485 106 F N -1.467 118.578 119.950 0.158 0.000 3.093 106 F HA -0.208 4.283 4.527 -0.061 0.000 0.287 106 F C 1.213 177.090 175.800 0.128 0.000 0.882 106 F CA 1.395 59.472 58.000 0.129 0.000 1.063 106 F CB -1.588 37.504 39.000 0.153 0.000 1.097 106 F HN 0.351 nan 8.300 nan 0.000 0.604 107 G N -1.292 107.641 108.800 0.223 0.000 2.706 107 G HA2 0.620 4.536 3.960 -0.072 0.000 0.307 107 G HA3 0.620 4.536 3.960 -0.072 0.000 0.307 107 G C -0.774 174.189 174.900 0.105 0.000 1.307 107 G CA -0.171 45.027 45.100 0.164 0.000 0.790 107 G HN 0.702 nan 8.290 nan 0.000 0.503 108 V N -1.352 118.526 119.914 -0.061 0.000 2.785 108 V HA 0.676 4.753 4.120 -0.072 0.000 0.300 108 V C -2.347 173.665 176.094 -0.135 0.000 1.062 108 V CA -1.771 60.318 62.300 -0.353 0.000 1.029 108 V CB 0.935 32.412 31.823 -0.576 0.000 1.024 108 V HN 0.474 nan 8.190 nan 0.000 0.477 109 P HA 0.228 nan 4.420 nan 0.000 0.268 109 P C 0.764 178.055 177.300 -0.015 0.000 1.208 109 P CA 0.586 63.685 63.100 -0.002 0.000 0.777 109 P CB 0.782 32.505 31.700 0.039 0.000 0.875 110 A N 3.161 126.002 122.820 0.034 0.000 1.917 110 A HA -0.223 4.054 4.320 -0.072 0.000 0.219 110 A C 2.029 179.620 177.584 0.011 0.000 1.182 110 A CA 1.667 53.721 52.037 0.027 0.000 0.633 110 A CB -1.551 17.474 19.000 0.040 0.000 0.819 110 A HN 0.678 nan 8.150 nan 0.000 0.448 111 I N -1.169 119.394 120.570 -0.012 0.000 2.361 111 I HA -0.202 3.925 4.170 -0.072 0.000 0.251 111 I C 2.129 178.247 176.117 0.001 0.000 1.133 111 I CA 1.364 62.654 61.300 -0.017 0.000 1.413 111 I CB 0.044 37.931 38.000 -0.187 0.000 1.073 111 I HN 0.391 nan 8.210 nan 0.000 0.424 112 L N 0.696 121.856 121.223 -0.104 0.000 2.209 112 L HA -0.071 4.226 4.340 -0.072 0.000 0.207 112 L C 2.193 178.949 176.870 -0.191 0.000 1.094 112 L CA 1.582 56.270 54.840 -0.253 0.000 0.790 112 L CB -0.717 41.109 42.059 -0.389 0.000 0.932 112 L HN 0.025 nan 8.230 nan 0.000 0.447 113 K N 0.130 120.509 120.400 -0.035 0.000 2.057 113 K HA -0.025 4.252 4.320 -0.072 0.000 0.207 113 K C 1.995 178.669 176.600 0.123 0.000 1.049 113 K CA 1.660 58.007 56.287 0.100 0.000 0.931 113 K CB -1.041 31.493 32.500 0.056 0.000 0.714 113 K HN 0.350 nan 8.250 nan 0.000 0.440 114 G N -0.648 108.221 108.800 0.116 0.000 2.443 114 G HA2 -0.253 3.664 3.960 -0.072 0.000 0.219 114 G HA3 -0.253 3.664 3.960 -0.072 0.000 0.219 114 G C 1.428 176.509 174.900 0.301 0.000 1.131 114 G CA 0.661 45.863 45.100 0.169 0.000 0.775 114 G HN 0.523 nan 8.290 nan 0.000 0.547 115 W N 0.863 122.191 121.300 0.047 0.000 2.379 115 W HA 0.037 4.652 4.660 -0.075 0.000 0.307 115 W C 2.076 178.503 176.519 -0.153 0.000 1.200 115 W CA 1.143 58.413 57.345 -0.126 0.000 1.297 115 W CB -0.251 28.832 29.460 -0.628 0.000 1.140 115 W HN 0.133 nan 8.180 nan 0.000 0.507 116 F N 1.142 121.097 119.950 0.009 0.000 2.134 116 F HA -0.168 4.314 4.527 -0.075 0.000 0.299 116 F C 2.317 178.014 175.800 -0.171 0.000 1.097 116 F CA 2.065 59.827 58.000 -0.397 0.000 1.264 116 F CB -1.282 37.476 39.000 -0.404 0.000 1.001 116 F HN -0.032 nan 8.300 nan 0.000 0.479 117 E N -0.154 120.135 120.200 0.147 0.000 2.085 117 E HA -0.194 4.113 4.350 -0.072 0.000 0.194 117 E C 2.277 178.964 176.600 0.145 0.000 0.994 117 E CA 1.154 57.621 56.400 0.112 0.000 0.801 117 E CB -0.208 29.509 29.700 0.029 0.000 0.743 117 E HN 0.396 nan 8.360 nan 0.000 0.453 118 R N 0.180 120.755 120.500 0.124 0.000 2.173 118 R HA 0.022 4.319 4.340 -0.072 0.000 0.208 118 R C 2.224 178.609 176.300 0.141 0.000 1.035 118 R CA 0.554 56.757 56.100 0.171 0.000 1.004 118 R CB 0.272 30.660 30.300 0.146 0.000 0.917 118 R HN 0.078 nan 8.270 nan 0.000 0.462 119 V N -0.023 119.903 119.914 0.020 0.000 2.575 119 V HA -0.010 4.066 4.120 -0.072 0.000 0.242 119 V C 0.731 177.067 176.094 0.403 0.000 1.045 119 V CA 0.775 63.077 62.300 0.003 0.000 1.065 119 V CB -0.200 31.308 31.823 -0.525 0.000 0.717 119 V HN 0.028 nan 8.190 nan 0.000 0.467 120 F N 1.971 122.025 119.950 0.174 0.000 2.678 120 F HA 0.356 4.841 4.527 -0.069 0.000 0.358 120 F C 0.479 176.486 175.800 0.345 0.000 1.256 120 F CA -1.045 57.161 58.000 0.344 0.000 1.278 120 F CB -1.356 37.853 39.000 0.347 0.000 1.681 120 F HN 0.032 nan 8.300 nan 0.000 0.661 121 I N 0.557 121.366 120.570 0.399 0.000 2.612 121 I HA 0.285 4.412 4.170 -0.072 0.000 0.295 121 I C 1.278 177.307 176.117 -0.147 0.000 1.011 121 I CA -0.654 60.749 61.300 0.172 0.000 1.326 121 I CB 0.806 38.819 38.000 0.022 0.000 1.427 121 I HN 0.401 nan 8.210 nan 0.000 0.537 122 G N 2.653 111.219 108.800 -0.389 0.000 2.559 122 G HA2 0.114 4.031 3.960 -0.072 0.000 0.235 122 G HA3 0.114 4.031 3.960 -0.072 0.000 0.235 122 G C 0.478 175.008 174.900 -0.617 0.000 1.266 122 G CA 0.046 44.548 45.100 -0.996 0.000 0.847 122 G HN 0.891 nan 8.290 nan 0.000 0.583 123 E N -0.294 119.508 120.200 -0.663 0.000 4.666 123 E HA -0.324 3.983 4.350 -0.072 0.000 0.159 123 E C 1.359 177.740 176.600 -0.365 0.000 1.083 123 E CA 2.011 58.198 56.400 -0.355 0.000 2.496 123 E CB -1.348 28.311 29.700 -0.069 0.000 1.689 123 E HN 0.608 nan 8.360 nan 0.000 0.531 124 F N 1.196 120.715 119.950 -0.719 0.000 2.098 124 F HA 0.179 4.662 4.527 -0.073 0.000 0.294 124 F C 2.297 177.731 175.800 -0.609 0.000 1.107 124 F CA 2.592 60.136 58.000 -0.761 0.000 1.234 124 F CB -0.338 37.973 39.000 -1.149 0.000 1.002 124 F HN 0.131 nan 8.300 nan 0.000 0.472 125 A N -1.731 120.552 122.820 -0.895 0.000 2.140 125 A HA 0.260 4.537 4.320 -0.072 0.000 0.209 125 A C -0.567 176.525 177.584 -0.820 0.000 1.181 125 A CA 0.740 52.080 52.037 -1.162 0.000 0.824 125 A CB -0.583 18.070 19.000 -0.578 0.000 0.879 125 A HN 0.630 nan 8.150 nan 0.000 0.480 126 Y N -2.780 117.128 120.300 -0.653 0.000 2.677 126 Y HA 0.612 5.120 4.550 -0.069 0.000 0.334 126 Y C -0.894 174.688 175.900 -0.530 0.000 1.196 126 Y CA -0.853 56.880 58.100 -0.612 0.000 1.059 126 Y CB 0.493 38.690 38.460 -0.438 0.000 1.315 126 Y HN 0.055 nan 8.280 nan 0.000 0.455 127 T N -1.423 112.851 114.554 -0.466 0.000 2.956 127 T HA 0.329 4.636 4.350 -0.072 0.000 0.312 127 T C -0.497 174.005 174.700 -0.330 0.000 1.151 127 T CA -0.743 61.065 62.100 -0.487 0.000 1.024 127 T CB 0.947 69.611 68.868 -0.340 0.000 1.140 127 T HN 0.783 nan 8.240 nan 0.000 0.473 128 Y N 1.113 121.427 120.300 0.023 0.000 2.421 128 Y HA 0.113 4.619 4.550 -0.073 0.000 0.292 128 Y C 2.761 178.645 175.900 -0.028 0.000 1.136 128 Y CA 0.504 58.613 58.100 0.014 0.000 1.255 128 Y CB -0.265 38.271 38.460 0.127 0.000 0.991 128 Y HN 0.851 nan 8.280 nan 0.000 0.552 129 A N 0.132 122.997 122.820 0.076 0.000 2.067 129 A HA 0.324 4.601 4.320 -0.072 0.000 0.217 129 A C 1.534 179.104 177.584 -0.024 0.000 1.156 129 A CA 1.040 53.105 52.037 0.046 0.000 0.683 129 A CB -0.343 18.675 19.000 0.030 0.000 0.808 129 A HN 0.257 nan 8.150 nan 0.000 0.455 130 A N -0.286 122.466 122.820 -0.113 0.000 3.355 130 A HA 0.616 4.893 4.320 -0.072 0.000 0.290 130 A C 0.143 177.549 177.584 -0.297 0.000 0.973 130 A CA -0.546 51.392 52.037 -0.165 0.000 0.933 130 A CB -0.289 18.603 19.000 -0.180 0.000 1.138 130 A HN 0.339 nan 8.150 nan 0.000 0.490 131 M N 0.025 119.448 119.600 -0.295 0.000 2.157 131 M HA 0.325 4.762 4.480 -0.072 0.000 0.304 131 M C 0.936 176.955 176.300 -0.469 0.000 1.171 131 M CA 0.141 55.090 55.300 -0.586 0.000 1.157 131 M CB -0.089 32.260 32.600 -0.418 0.000 1.403 131 M HN 0.596 nan 8.290 nan 0.000 0.473 132 Y N -0.241 119.640 120.300 -0.698 0.000 2.655 132 Y HA -0.491 4.015 4.550 -0.074 0.000 0.449 132 Y C 1.606 177.162 175.900 -0.572 0.000 1.064 132 Y CA 2.128 59.804 58.100 -0.707 0.000 2.692 132 Y CB -1.857 36.276 38.460 -0.545 0.000 1.085 132 Y HN 0.713 nan 8.280 nan 0.000 0.639 133 D N -0.094 120.209 120.400 -0.161 0.000 2.242 133 D HA -0.215 4.382 4.640 -0.072 0.000 0.190 133 D C 1.418 177.675 176.300 -0.072 0.000 1.012 133 D CA 2.588 56.571 54.000 -0.029 0.000 0.875 133 D CB -0.265 40.570 40.800 0.059 0.000 0.922 133 D HN 0.460 nan 8.370 nan 0.000 0.448 134 K N 0.246 120.577 120.400 -0.114 0.000 2.446 134 K HA 0.246 4.523 4.320 -0.072 0.000 0.203 134 K C 0.855 177.323 176.600 -0.219 0.000 1.027 134 K CA -0.255 55.956 56.287 -0.127 0.000 1.166 134 K CB 0.834 33.280 32.500 -0.090 0.000 0.869 134 K HN 0.078 nan 8.250 nan 0.000 0.504 135 G N 1.838 110.448 108.800 -0.315 0.000 2.684 135 G HA2 0.011 3.928 3.960 -0.072 0.000 0.255 135 G HA3 0.011 3.928 3.960 -0.072 0.000 0.255 135 G C -1.845 172.800 174.900 -0.425 0.000 1.219 135 G CA -1.025 43.807 45.100 -0.447 0.000 0.901 135 G HN -0.096 nan 8.290 nan 0.000 0.548 136 P HA -0.046 nan 4.420 nan 0.000 0.219 136 P C 0.796 177.843 177.300 -0.422 0.000 1.146 136 P CA 0.958 63.698 63.100 -0.599 0.000 0.808 136 P CB 0.082 31.212 31.700 -0.951 0.000 0.779 137 F N -0.659 118.987 119.950 -0.507 0.000 2.639 137 F HA 0.228 4.711 4.527 -0.073 0.000 0.300 137 F C 1.771 177.350 175.800 -0.369 0.000 1.109 137 F CA -0.785 56.859 58.000 -0.593 0.000 1.335 137 F CB -1.098 37.144 39.000 -1.264 0.000 1.014 137 F HN -0.060 nan 8.300 nan 0.000 0.537 138 R N -0.956 119.493 120.500 -0.084 0.000 2.200 138 R HA -0.099 4.198 4.340 -0.072 0.000 0.234 138 R C 1.098 177.437 176.300 0.065 0.000 1.127 138 R CA 1.643 57.738 56.100 -0.008 0.000 0.989 138 R CB -0.905 29.374 30.300 -0.034 0.000 0.869 138 R HN 0.057 nan 8.270 nan 0.000 0.459 139 S N -0.114 115.633 115.700 0.079 0.000 2.605 139 S HA 0.145 4.572 4.470 -0.072 0.000 0.217 139 S C -0.141 174.605 174.600 0.243 0.000 0.958 139 S CA -0.065 58.223 58.200 0.146 0.000 0.919 139 S CB 0.191 63.467 63.200 0.127 0.000 0.780 139 S HN 0.301 nan 8.310 nan 0.000 0.507 140 K N 1.185 121.720 120.400 0.225 0.000 2.238 140 K HA 0.534 4.811 4.320 -0.072 0.000 0.239 140 K C -0.592 176.275 176.600 0.444 0.000 0.987 140 K CA -0.741 55.771 56.287 0.374 0.000 0.857 140 K CB 1.409 34.084 32.500 0.291 0.000 1.154 140 K HN -0.061 nan 8.250 nan 0.000 0.439 141 K N 0.540 121.215 120.400 0.458 0.000 2.371 141 K HA 0.635 4.912 4.320 -0.072 0.000 0.251 141 K C -1.341 175.401 176.600 0.237 0.000 0.934 141 K CA -0.834 55.618 56.287 0.275 0.000 0.798 141 K CB 2.238 34.704 32.500 -0.057 0.000 1.204 141 K HN 0.675 nan 8.250 nan 0.000 0.427 142 A N 1.709 124.582 122.820 0.087 0.000 2.413 142 A HA 0.815 5.092 4.320 -0.072 0.000 0.307 142 A C -1.173 176.461 177.584 0.085 0.000 1.087 142 A CA -0.680 51.323 52.037 -0.057 0.000 0.750 142 A CB 1.459 20.198 19.000 -0.435 0.000 1.296 142 A HN 0.356 nan 8.150 nan 0.000 0.423 143 V N 1.458 121.457 119.914 0.141 0.000 2.888 143 V HA 0.447 4.524 4.120 -0.072 0.000 0.309 143 V C -0.780 175.446 176.094 0.221 0.000 1.114 143 V CA -0.425 61.974 62.300 0.165 0.000 0.940 143 V CB 1.870 33.796 31.823 0.172 0.000 1.021 143 V HN 0.788 nan 8.190 nan 0.000 0.426 144 L N 2.507 123.818 121.223 0.148 0.000 2.296 144 L HA 0.614 4.911 4.340 -0.072 0.000 0.286 144 L C 0.113 176.894 176.870 -0.148 0.000 1.023 144 L CA -0.161 54.744 54.840 0.108 0.000 0.812 144 L CB 1.798 43.927 42.059 0.115 0.000 1.223 144 L HN 0.689 nan 8.230 nan 0.000 0.421 145 S N 4.978 120.508 115.700 -0.282 0.000 2.520 145 S HA 0.653 5.080 4.470 -0.072 0.000 0.324 145 S C -0.553 173.651 174.600 -0.660 0.000 1.069 145 S CA -0.479 57.392 58.200 -0.547 0.000 1.121 145 S CB 0.128 62.926 63.200 -0.670 0.000 0.971 145 S HN 0.425 nan 8.310 nan 0.000 0.463 146 I N 4.123 124.291 120.570 -0.668 0.000 2.474 146 I HA 0.441 4.568 4.170 -0.072 0.000 0.294 146 I C 0.285 176.096 176.117 -0.509 0.000 1.005 146 I CA -0.759 60.096 61.300 -0.742 0.000 1.113 146 I CB 2.450 40.021 38.000 -0.714 0.000 1.289 146 I HN 0.551 nan 8.210 nan 0.000 0.436 147 T N 0.753 115.077 114.554 -0.385 0.000 2.888 147 T HA 0.768 5.075 4.350 -0.072 0.000 0.284 147 T C -0.222 174.349 174.700 -0.215 0.000 1.017 147 T CA -0.649 61.309 62.100 -0.237 0.000 1.022 147 T CB 1.933 70.755 68.868 -0.076 0.000 1.013 147 T HN 0.751 nan 8.240 nan 0.000 0.465 148 T N -1.524 112.931 114.554 -0.165 0.000 2.887 148 T HA 0.711 5.018 4.350 -0.072 0.000 0.292 148 T C 1.111 175.809 174.700 -0.004 0.000 1.087 148 T CA -0.277 61.767 62.100 -0.095 0.000 1.009 148 T CB 1.464 70.302 68.868 -0.050 0.000 1.203 148 T HN 0.752 nan 8.240 nan 0.000 0.518 149 G N -0.212 108.595 108.800 0.011 0.000 2.559 149 G HA2 0.459 4.376 3.960 -0.072 0.000 0.209 149 G HA3 0.459 4.376 3.960 -0.072 0.000 0.209 149 G C 0.783 175.721 174.900 0.063 0.000 1.151 149 G CA 0.085 45.203 45.100 0.031 0.000 0.824 149 G HN 1.095 nan 8.290 nan 0.000 0.543 150 G N 0.650 109.531 108.800 0.134 0.000 2.503 150 G HA2 0.412 4.329 3.960 -0.072 0.000 0.257 150 G HA3 0.412 4.329 3.960 -0.072 0.000 0.257 150 G C 0.502 175.515 174.900 0.189 0.000 1.214 150 G CA 0.558 45.740 45.100 0.137 0.000 0.839 150 G HN 0.629 nan 8.290 nan 0.000 0.559 151 S N 0.442 116.145 115.700 0.005 0.000 2.614 151 S HA 0.394 4.821 4.470 -0.072 0.000 0.265 151 S C 1.763 176.278 174.600 -0.142 0.000 1.303 151 S CA 0.078 58.255 58.200 -0.038 0.000 1.000 151 S CB 1.351 64.474 63.200 -0.127 0.000 0.935 151 S HN 0.977 nan 8.310 nan 0.000 0.551 152 G N 0.895 109.440 108.800 -0.424 0.000 2.442 152 G HA2 -0.222 3.695 3.960 -0.072 0.000 0.219 152 G HA3 -0.222 3.695 3.960 -0.072 0.000 0.219 152 G C 1.628 176.283 174.900 -0.409 0.000 1.141 152 G CA 0.988 45.532 45.100 -0.926 0.000 0.763 152 G HN 1.047 nan 8.290 nan 0.000 0.554 153 S N 0.386 115.937 115.700 -0.247 0.000 2.399 153 S HA -0.060 4.367 4.470 -0.072 0.000 0.231 153 S C 2.330 176.828 174.600 -0.170 0.000 1.022 153 S CA 1.397 59.497 58.200 -0.167 0.000 0.983 153 S CB -0.353 62.766 63.200 -0.135 0.000 0.803 153 S HN 0.364 nan 8.310 nan 0.000 0.480 154 M N -0.350 119.110 119.600 -0.235 0.000 2.374 154 M HA 0.037 4.474 4.480 -0.072 0.000 0.264 154 M C 0.740 176.847 176.300 -0.322 0.000 1.067 154 M CA 1.235 56.326 55.300 -0.348 0.000 1.103 154 M CB -0.354 31.945 32.600 -0.503 0.000 1.402 154 M HN 0.330 nan 8.290 nan 0.000 0.444 155 Y N -0.131 120.153 120.300 -0.026 0.000 2.571 155 Y HA 0.199 4.702 4.550 -0.078 0.000 0.275 155 Y C 1.321 177.224 175.900 0.005 0.000 1.179 155 Y CA -0.844 57.289 58.100 0.055 0.000 1.242 155 Y CB -0.303 38.215 38.460 0.098 0.000 1.126 155 Y HN 0.079 nan 8.280 nan 0.000 0.524 156 S N -1.292 114.441 115.700 0.055 0.000 2.707 156 S HA 0.266 4.693 4.470 -0.072 0.000 0.276 156 S C 1.170 175.795 174.600 0.042 0.000 1.179 156 S CA -0.693 57.526 58.200 0.032 0.000 0.992 156 S CB 0.783 63.969 63.200 -0.022 0.000 1.030 156 S HN 0.312 nan 8.310 nan 0.000 0.554 157 L N -0.070 121.173 121.223 0.033 0.000 2.187 157 L HA -0.148 4.149 4.340 -0.072 0.000 0.213 157 L C 1.984 178.862 176.870 0.012 0.000 1.100 157 L CA 1.266 56.124 54.840 0.030 0.000 0.765 157 L CB -0.674 41.400 42.059 0.025 0.000 0.904 157 L HN 0.673 nan 8.230 nan 0.000 0.437 158 Q N -0.502 119.296 119.800 -0.005 0.000 2.282 158 Q HA 0.202 4.499 4.340 -0.072 0.000 0.206 158 Q C 0.904 176.879 176.000 -0.041 0.000 0.878 158 Q CA 0.078 55.869 55.803 -0.020 0.000 0.944 158 Q CB 0.529 29.253 28.738 -0.024 0.000 1.100 158 Q HN 0.320 nan 8.270 nan 0.000 0.509 159 G N 0.310 109.082 108.800 -0.047 0.000 2.483 159 G HA2 0.140 4.057 3.960 -0.072 0.000 0.248 159 G HA3 0.140 4.057 3.960 -0.072 0.000 0.248 159 G C 0.469 175.306 174.900 -0.106 0.000 1.248 159 G CA -0.526 44.515 45.100 -0.098 0.000 0.838 159 G HN 0.352 nan 8.290 nan 0.000 0.566 160 I N 0.437 120.896 120.570 -0.185 0.000 2.567 160 I HA -0.164 3.962 4.170 -0.072 0.000 0.257 160 I C 1.759 177.801 176.117 -0.126 0.000 1.184 160 I CA 0.896 62.090 61.300 -0.178 0.000 1.451 160 I CB 0.137 37.996 38.000 -0.235 0.000 1.089 160 I HN 0.522 nan 8.210 nan 0.000 0.441 161 H N 0.907 119.923 119.070 -0.090 0.000 2.535 161 H HA 0.273 4.786 4.556 -0.071 0.000 0.273 161 H C 1.158 176.536 175.328 0.083 0.000 0.983 161 H CA 0.763 56.812 56.048 0.002 0.000 1.238 161 H CB -0.164 29.531 29.762 -0.113 0.000 1.412 161 H HN 0.475 nan 8.280 nan 0.000 0.562 162 G N 0.739 109.636 108.800 0.162 0.000 2.655 162 G HA2 -0.225 3.692 3.960 -0.072 0.000 0.680 162 G HA3 -0.225 3.692 3.960 -0.072 0.000 0.680 162 G C -0.959 174.076 174.900 0.224 0.000 1.302 162 G CA -0.334 44.856 45.100 0.150 0.000 0.872 162 G HN 0.307 nan 8.290 nan 0.000 0.540 163 D N -0.140 120.361 120.400 0.168 0.000 2.401 163 D HA 0.324 4.921 4.640 -0.072 0.000 0.254 163 D C 1.668 178.107 176.300 0.232 0.000 1.192 163 D CA 0.070 54.175 54.000 0.175 0.000 0.885 163 D CB 0.994 41.857 40.800 0.104 0.000 1.147 163 D HN 0.554 nan 8.370 nan 0.000 0.478 164 M N 4.288 124.045 119.600 0.263 0.000 2.267 164 M HA -0.155 4.282 4.480 -0.072 0.000 0.263 164 M C 1.155 177.553 176.300 0.165 0.000 1.063 164 M CA 1.445 56.873 55.300 0.214 0.000 1.090 164 M CB -0.329 32.380 32.600 0.182 0.000 1.392 164 M HN 0.395 nan 8.290 nan 0.000 0.422 165 N N -0.412 118.379 118.700 0.153 0.000 2.223 165 N HA -0.128 4.569 4.740 -0.072 0.000 0.185 165 N C 1.635 177.261 175.510 0.193 0.000 1.016 165 N CA 1.804 54.945 53.050 0.152 0.000 0.863 165 N CB -0.247 38.308 38.487 0.115 0.000 0.983 165 N HN 0.347 nan 8.380 nan 0.000 0.429 166 V N 1.617 121.632 119.914 0.169 0.000 2.453 166 V HA -0.116 3.961 4.120 -0.072 0.000 0.247 166 V C 2.259 178.493 176.094 0.234 0.000 1.048 166 V CA 0.957 63.361 62.300 0.175 0.000 1.049 166 V CB -0.281 31.605 31.823 0.106 0.000 0.672 166 V HN 0.193 nan 8.190 nan 0.000 0.457 167 I N -0.258 120.444 120.570 0.221 0.000 2.252 167 I HA -0.221 3.906 4.170 -0.072 0.000 0.245 167 I C 2.183 178.421 176.117 0.201 0.000 1.102 167 I CA 1.566 63.001 61.300 0.226 0.000 1.385 167 I CB -0.240 37.905 38.000 0.241 0.000 1.064 167 I HN 0.248 nan 8.210 nan 0.000 0.414 168 L N -0.507 120.830 121.223 0.190 0.000 2.291 168 L HA -0.168 4.129 4.340 -0.072 0.000 0.214 168 L C 2.389 179.377 176.870 0.197 0.000 1.120 168 L CA 0.676 55.615 54.840 0.165 0.000 0.799 168 L CB -0.610 41.531 42.059 0.136 0.000 0.925 168 L HN 0.516 nan 8.230 nan 0.000 0.446 169 W N 3.566 124.930 121.300 0.108 0.000 2.315 169 W HA -0.186 4.426 4.660 -0.079 0.000 0.323 169 W C -0.708 175.875 176.519 0.107 0.000 1.233 169 W CA 2.038 59.460 57.345 0.129 0.000 1.267 169 W CB -1.544 27.983 29.460 0.111 0.000 1.160 169 W HN 0.114 nan 8.180 nan 0.000 0.474 170 P HA -0.219 nan 4.420 nan 0.000 0.217 170 P C 1.718 178.886 177.300 -0.220 0.000 1.148 170 P CA 2.106 65.122 63.100 -0.139 0.000 0.828 170 P CB -0.325 31.399 31.700 0.041 0.000 0.783 171 I N -0.422 120.060 120.570 -0.147 0.000 2.270 171 I HA -0.159 3.968 4.170 -0.072 0.000 0.239 171 I C 2.881 178.875 176.117 -0.204 0.000 1.080 171 I CA 1.121 62.307 61.300 -0.189 0.000 1.383 171 I CB -0.927 37.018 38.000 -0.091 0.000 1.097 171 I HN -0.129 nan 8.210 nan 0.000 0.420 172 Q N 0.005 119.741 119.800 -0.106 0.000 2.124 172 Q HA -0.175 4.122 4.340 -0.072 0.000 0.202 172 Q C 2.364 178.279 176.000 -0.141 0.000 0.977 172 Q CA 1.900 57.696 55.803 -0.011 0.000 0.850 172 Q CB -0.132 28.709 28.738 0.172 0.000 0.901 172 Q HN 0.409 nan 8.270 nan 0.000 0.429 173 S N -0.496 114.941 115.700 -0.438 0.000 2.412 173 S HA 0.022 4.448 4.470 -0.072 0.000 0.223 173 S C 1.927 176.312 174.600 -0.358 0.000 1.048 173 S CA 0.777 58.559 58.200 -0.697 0.000 0.954 173 S CB -0.236 62.057 63.200 -1.511 0.000 0.840 173 S HN 0.459 nan 8.310 nan 0.000 0.503 174 G N 1.359 109.907 108.800 -0.420 0.000 2.408 174 G HA2 -0.013 3.904 3.960 -0.072 0.000 0.217 174 G HA3 -0.013 3.904 3.960 -0.072 0.000 0.217 174 G C 1.318 176.041 174.900 -0.296 0.000 1.150 174 G CA 0.926 45.848 45.100 -0.297 0.000 0.776 174 G HN 0.550 nan 8.290 nan 0.000 0.542 175 I N -0.517 119.879 120.570 -0.290 0.000 2.681 175 I HA 0.144 4.271 4.170 -0.072 0.000 0.247 175 I C 2.548 178.648 176.117 -0.028 0.000 1.091 175 I CA 0.128 61.251 61.300 -0.295 0.000 1.442 175 I CB -0.261 37.327 38.000 -0.686 0.000 1.219 175 I HN 0.053 nan 8.210 nan 0.000 0.451 176 L N 0.231 121.438 121.223 -0.026 0.000 1.993 176 L HA -0.200 4.097 4.340 -0.072 0.000 0.206 176 L C 2.798 179.864 176.870 0.326 0.000 1.074 176 L CA 1.626 56.623 54.840 0.260 0.000 0.746 176 L CB -1.011 41.108 42.059 0.100 0.000 0.896 176 L HN 0.277 nan 8.230 nan 0.000 0.435 177 H N -0.133 118.915 119.070 -0.036 0.000 2.421 177 H HA -0.238 4.274 4.556 -0.073 0.000 0.298 177 H C 1.903 177.173 175.328 -0.098 0.000 1.087 177 H CA 1.342 57.305 56.048 -0.143 0.000 1.330 177 H CB -0.237 29.076 29.762 -0.748 0.000 1.388 177 H HN 0.275 nan 8.280 nan 0.000 0.526 178 F N -0.081 119.609 119.950 -0.433 0.000 2.161 178 F HA -0.205 4.282 4.527 -0.067 0.000 0.300 178 F C 1.942 177.351 175.800 -0.652 0.000 1.089 178 F CA 1.452 58.883 58.000 -0.949 0.000 1.282 178 F CB -0.391 38.114 39.000 -0.825 0.000 1.010 178 F HN 0.203 nan 8.300 nan 0.000 0.485 179 C N 0.778 119.873 119.300 -0.342 0.000 2.626 179 C HA 0.445 4.862 4.460 -0.072 0.000 0.266 179 C C 1.943 176.609 174.990 -0.540 0.000 1.317 179 C CA 0.617 59.337 59.018 -0.497 0.000 1.716 179 C CB -1.025 26.491 27.740 -0.374 0.000 1.819 179 C HN 0.896 nan 8.230 nan 0.000 0.578 180 G N -0.226 108.343 108.800 -0.384 0.000 2.218 180 G HA2 -0.209 3.708 3.960 -0.072 0.000 0.216 180 G HA3 -0.209 3.708 3.960 -0.072 0.000 0.216 180 G C 0.022 174.930 174.900 0.014 0.000 0.994 180 G CA -0.535 44.411 45.100 -0.257 0.000 0.637 180 G HN 0.332 nan 8.290 nan 0.000 0.505 181 F N 2.130 122.170 119.950 0.149 0.000 2.602 181 F HA 0.355 4.839 4.527 -0.072 0.000 0.367 181 F C 1.333 177.292 175.800 0.264 0.000 1.126 181 F CA 0.617 58.755 58.000 0.230 0.000 1.321 181 F CB 0.542 39.703 39.000 0.268 0.000 1.094 181 F HN 0.109 nan 8.300 nan 0.000 0.594 182 Q N 2.045 122.111 119.800 0.443 0.000 2.296 182 Q HA 0.398 4.695 4.340 -0.072 0.000 0.257 182 Q C -1.061 175.102 176.000 0.270 0.000 0.942 182 Q CA -0.615 55.362 55.803 0.290 0.000 0.939 182 Q CB 1.724 30.547 28.738 0.141 0.000 1.198 182 Q HN 0.353 nan 8.270 nan 0.000 0.429 183 V N 5.303 125.389 119.914 0.286 0.000 2.370 183 V HA 0.314 4.391 4.120 -0.072 0.000 0.279 183 V C 0.232 176.412 176.094 0.143 0.000 1.029 183 V CA -0.481 61.962 62.300 0.239 0.000 0.870 183 V CB 0.880 32.912 31.823 0.349 0.000 0.984 183 V HN 0.653 nan 8.190 nan 0.000 0.451 184 L N 3.137 124.421 121.223 0.102 0.000 2.454 184 L HA 0.451 4.748 4.340 -0.072 0.000 0.256 184 L C 0.746 177.656 176.870 0.065 0.000 1.136 184 L CA -0.739 54.141 54.840 0.067 0.000 0.804 184 L CB 0.514 42.612 42.059 0.066 0.000 1.181 184 L HN 0.580 nan 8.230 nan 0.000 0.469 185 E N 2.220 122.449 120.200 0.049 0.000 2.452 185 E HA 0.053 4.360 4.350 -0.072 0.000 0.261 185 E C -2.195 174.425 176.600 0.034 0.000 0.987 185 E CA -1.431 54.990 56.400 0.036 0.000 0.926 185 E CB -0.047 29.672 29.700 0.032 0.000 0.934 185 E HN 0.294 nan 8.360 nan 0.000 0.452 186 P HA -0.024 nan 4.420 nan 0.000 0.275 186 P C -0.855 176.376 177.300 -0.115 0.000 1.228 186 P CA -0.257 62.812 63.100 -0.051 0.000 0.786 186 P CB 0.765 32.426 31.700 -0.064 0.000 0.927 187 Q N 2.183 121.843 119.800 -0.234 0.000 2.377 187 Q HA 0.348 4.645 4.340 -0.072 0.000 0.249 187 Q C -1.022 174.739 176.000 -0.398 0.000 1.005 187 Q CA 0.005 55.601 55.803 -0.346 0.000 0.912 187 Q CB -0.309 27.982 28.738 -0.745 0.000 1.223 187 Q HN 0.375 nan 8.270 nan 0.000 0.459 188 L N 3.672 124.696 121.223 -0.331 0.000 2.277 188 L HA 0.444 4.741 4.340 -0.072 0.000 0.284 188 L C -0.032 176.557 176.870 -0.469 0.000 1.028 188 L CA -0.719 53.834 54.840 -0.478 0.000 0.835 188 L CB 1.448 43.187 42.059 -0.533 0.000 1.215 188 L HN 0.557 nan 8.230 nan 0.000 0.425 189 T N 1.459 115.746 114.554 -0.445 0.000 2.874 189 T HA 0.412 4.719 4.350 -0.072 0.000 0.321 189 T C -0.326 174.216 174.700 -0.263 0.000 1.075 189 T CA -0.325 61.615 62.100 -0.267 0.000 0.966 189 T CB -0.061 68.723 68.868 -0.140 0.000 1.001 189 T HN 0.200 nan 8.240 nan 0.000 0.476 190 Y N 2.616 122.866 120.300 -0.085 0.000 2.326 190 Y HA 0.366 4.871 4.550 -0.075 0.000 0.333 190 Y C 1.647 177.516 175.900 -0.052 0.000 1.240 190 Y CA 0.069 58.138 58.100 -0.052 0.000 1.365 190 Y CB 0.723 39.182 38.460 -0.002 0.000 1.289 190 Y HN 0.790 nan 8.280 nan 0.000 0.548 191 S N 1.503 117.302 115.700 0.165 0.000 3.491 191 S HA -0.220 4.207 4.470 -0.072 0.000 0.371 191 S C 1.130 175.757 174.600 0.044 0.000 0.980 191 S CA 0.278 58.523 58.200 0.074 0.000 1.204 191 S CB -1.125 62.080 63.200 0.008 0.000 0.915 191 S HN 0.608 nan 8.310 nan 0.000 0.482 192 I N 1.171 121.725 120.570 -0.026 0.000 2.850 192 I HA 0.067 4.194 4.170 -0.072 0.000 0.266 192 I C 1.878 177.930 176.117 -0.109 0.000 1.257 192 I CA 1.673 62.882 61.300 -0.152 0.000 1.465 192 I CB -0.562 37.291 38.000 -0.246 0.000 1.091 192 I HN 0.509 nan 8.210 nan 0.000 0.467 193 G N -1.812 107.006 108.800 0.030 0.000 2.880 193 G HA2 -0.099 3.818 3.960 -0.072 0.000 0.209 193 G HA3 -0.099 3.818 3.960 -0.072 0.000 0.209 193 G C 0.626 175.475 174.900 -0.083 0.000 1.157 193 G CA 0.096 45.196 45.100 0.000 0.000 0.779 193 G HN 0.524 nan 8.290 nan 0.000 0.539 194 H N -0.497 118.532 119.070 -0.068 0.000 2.567 194 H HA 0.296 4.809 4.556 -0.072 0.000 0.267 194 H C -0.115 175.174 175.328 -0.065 0.000 1.148 194 H CA -0.422 55.593 56.048 -0.054 0.000 1.031 194 H CB 0.536 30.276 29.762 -0.036 0.000 1.691 194 H HN 0.003 nan 8.280 nan 0.000 0.588 195 T N 2.551 117.099 114.554 -0.011 0.000 2.767 195 T HA 0.288 4.595 4.350 -0.072 0.000 0.284 195 T C -2.401 172.257 174.700 -0.070 0.000 0.973 195 T CA -1.554 60.514 62.100 -0.054 0.000 0.996 195 T CB 1.629 70.420 68.868 -0.128 0.000 0.927 195 T HN 0.008 nan 8.240 nan 0.000 0.456 196 P HA 0.144 nan 4.420 nan 0.000 0.266 196 P C 0.665 177.941 177.300 -0.040 0.000 1.195 196 P CA -0.162 62.917 63.100 -0.036 0.000 0.768 196 P CB 0.423 32.111 31.700 -0.020 0.000 0.838 197 A N 3.769 126.571 122.820 -0.030 0.000 1.958 197 A HA -0.278 3.998 4.320 -0.072 0.000 0.221 197 A C 1.876 179.459 177.584 -0.001 0.000 1.178 197 A CA 2.342 54.370 52.037 -0.016 0.000 0.642 197 A CB -1.236 17.760 19.000 -0.007 0.000 0.816 197 A HN 0.718 nan 8.150 nan 0.000 0.453 198 D N 0.068 120.467 120.400 -0.001 0.000 2.117 198 D HA -0.020 4.577 4.640 -0.072 0.000 0.198 198 D C 1.920 178.228 176.300 0.012 0.000 0.982 198 D CA 1.536 55.541 54.000 0.009 0.000 0.828 198 D CB -0.728 40.076 40.800 0.006 0.000 0.967 198 D HN 0.402 nan 8.370 nan 0.000 0.464 199 A N 1.057 123.875 122.820 -0.003 0.000 1.930 199 A HA -0.122 4.154 4.320 -0.072 0.000 0.217 199 A C 2.419 180.000 177.584 -0.004 0.000 1.175 199 A CA 1.172 53.206 52.037 -0.005 0.000 0.627 199 A CB -0.556 18.432 19.000 -0.021 0.000 0.815 199 A HN 0.165 nan 8.150 nan 0.000 0.443 200 R N -0.546 119.935 120.500 -0.032 0.000 2.120 200 R HA -0.030 4.267 4.340 -0.072 0.000 0.234 200 R C 1.861 178.252 176.300 0.152 0.000 1.123 200 R CA 1.471 57.551 56.100 -0.033 0.000 0.975 200 R CB -0.473 29.754 30.300 -0.121 0.000 0.866 200 R HN 0.579 nan 8.270 nan 0.000 0.446 201 I N 0.505 121.139 120.570 0.105 0.000 2.394 201 I HA -0.229 3.898 4.170 -0.072 0.000 0.251 201 I C 2.189 178.368 176.117 0.103 0.000 1.136 201 I CA 1.012 62.379 61.300 0.110 0.000 1.425 201 I CB -0.114 37.926 38.000 0.066 0.000 1.079 201 I HN 0.061 nan 8.210 nan 0.000 0.425 202 Q N 0.685 120.534 119.800 0.082 0.000 2.123 202 Q HA -0.048 4.248 4.340 -0.072 0.000 0.199 202 Q C 2.137 178.200 176.000 0.105 0.000 0.966 202 Q CA 1.442 57.290 55.803 0.075 0.000 0.845 202 Q CB -0.214 28.554 28.738 0.050 0.000 0.907 202 Q HN 0.506 nan 8.270 nan 0.000 0.439 203 I N -0.335 120.317 120.570 0.138 0.000 2.179 203 I HA -0.290 3.837 4.170 -0.072 0.000 0.242 203 I C 1.911 178.166 176.117 0.231 0.000 1.088 203 I CA 0.962 62.373 61.300 0.185 0.000 1.357 203 I CB -0.338 37.802 38.000 0.233 0.000 1.051 203 I HN 0.168 nan 8.210 nan 0.000 0.409 204 L N 0.179 121.548 121.223 0.245 0.000 2.042 204 L HA -0.209 4.088 4.340 -0.072 0.000 0.210 204 L C 2.689 179.640 176.870 0.135 0.000 1.076 204 L CA 1.235 56.170 54.840 0.159 0.000 0.749 204 L CB -0.610 41.502 42.059 0.088 0.000 0.893 204 L HN 0.253 nan 8.230 nan 0.000 0.432 205 E N 0.180 120.443 120.200 0.105 0.000 2.072 205 E HA -0.125 4.182 4.350 -0.072 0.000 0.191 205 E C 2.201 178.850 176.600 0.081 0.000 0.985 205 E CA 1.257 57.698 56.400 0.068 0.000 0.801 205 E CB -0.432 29.299 29.700 0.052 0.000 0.750 205 E HN 0.480 nan 8.360 nan 0.000 0.452 206 G N 0.434 109.304 108.800 0.116 0.000 2.422 206 G HA2 -0.257 3.659 3.960 -0.072 0.000 0.218 206 G HA3 -0.257 3.659 3.960 -0.072 0.000 0.218 206 G C 1.490 176.508 174.900 0.197 0.000 1.146 206 G CA 0.601 45.777 45.100 0.126 0.000 0.769 206 G HN 0.375 nan 8.290 nan 0.000 0.547 207 W N 1.463 122.752 121.300 -0.019 0.000 2.379 207 W HA -0.074 4.545 4.660 -0.069 0.000 0.307 207 W C 2.400 178.883 176.519 -0.060 0.000 1.200 207 W CA 1.139 58.456 57.345 -0.047 0.000 1.297 207 W CB 0.095 29.512 29.460 -0.071 0.000 1.140 207 W HN 0.174 nan 8.180 nan 0.000 0.507 208 K N 0.591 120.937 120.400 -0.089 0.000 2.057 208 K HA -0.241 4.036 4.320 -0.072 0.000 0.207 208 K C 1.782 178.267 176.600 -0.192 0.000 1.049 208 K CA 2.278 58.412 56.287 -0.256 0.000 0.931 208 K CB -0.352 32.064 32.500 -0.141 0.000 0.714 208 K HN 0.106 nan 8.250 nan 0.000 0.440 209 K N 1.252 121.607 120.400 -0.076 0.000 2.217 209 K HA -0.118 4.159 4.320 -0.072 0.000 0.202 209 K C 1.945 178.515 176.600 -0.050 0.000 1.051 209 K CA 1.146 57.404 56.287 -0.048 0.000 0.952 209 K CB -0.176 32.322 32.500 -0.004 0.000 0.736 209 K HN 0.001 nan 8.250 nan 0.000 0.453 210 R N 0.960 121.431 120.500 -0.047 0.000 2.090 210 R HA 0.063 4.360 4.340 -0.072 0.000 0.228 210 R C 1.840 178.065 176.300 -0.124 0.000 1.110 210 R CA 0.983 57.070 56.100 -0.023 0.000 0.973 210 R CB -0.251 30.109 30.300 0.099 0.000 0.869 210 R HN 0.302 nan 8.270 nan 0.000 0.440 211 L N 0.866 121.895 121.223 -0.323 0.000 2.456 211 L HA -0.088 4.208 4.340 -0.072 0.000 0.224 211 L C 1.782 178.535 176.870 -0.195 0.000 1.148 211 L CA 1.044 55.644 54.840 -0.400 0.000 0.825 211 L CB -0.178 41.465 42.059 -0.693 0.000 0.937 211 L HN 0.276 nan 8.230 nan 0.000 0.450 212 E N -0.022 120.115 120.200 -0.105 0.000 2.208 212 E HA -0.095 4.212 4.350 -0.072 0.000 0.193 212 E C 0.836 177.483 176.600 0.079 0.000 0.988 212 E CA 0.651 57.049 56.400 -0.004 0.000 0.828 212 E CB 0.100 29.794 29.700 -0.010 0.000 0.763 212 E HN 0.492 nan 8.360 nan 0.000 0.478 213 N N 0.168 118.911 118.700 0.072 0.000 2.241 213 N HA 0.059 4.756 4.740 -0.072 0.000 0.238 213 N C 1.066 176.667 175.510 0.152 0.000 1.244 213 N CA 0.005 53.129 53.050 0.123 0.000 0.880 213 N CB 0.745 39.283 38.487 0.085 0.000 1.179 213 N HN 0.061 nan 8.380 nan 0.000 0.513 214 I N 0.694 121.345 120.570 0.135 0.000 2.185 214 I HA -0.225 3.902 4.170 -0.072 0.000 0.246 214 I C 2.049 178.308 176.117 0.236 0.000 1.088 214 I CA 1.519 62.898 61.300 0.133 0.000 1.347 214 I CB -0.072 37.948 38.000 0.033 0.000 1.041 214 I HN 0.355 nan 8.210 nan 0.000 0.415 215 W N 1.191 122.604 121.300 0.187 0.000 2.425 215 W HA -0.183 4.434 4.660 -0.072 0.000 0.277 215 W C 1.187 177.785 176.519 0.131 0.000 1.231 215 W CA 1.438 58.904 57.345 0.203 0.000 1.248 215 W CB -0.155 29.460 29.460 0.259 0.000 1.117 215 W HN 0.251 nan 8.180 nan 0.000 0.568 216 D N 0.462 120.993 120.400 0.219 0.000 2.340 216 D HA -0.006 4.591 4.640 -0.072 0.000 0.220 216 D C 0.112 176.436 176.300 0.039 0.000 1.039 216 D CA 0.538 54.606 54.000 0.113 0.000 0.866 216 D CB -0.188 40.696 40.800 0.140 0.000 0.913 216 D HN 0.264 nan 8.370 nan 0.000 0.523 217 E N 0.724 120.936 120.200 0.021 0.000 2.390 217 E HA 0.081 4.388 4.350 -0.072 0.000 0.261 217 E C 0.297 176.886 176.600 -0.018 0.000 1.076 217 E CA 0.103 56.510 56.400 0.012 0.000 0.905 217 E CB 0.925 30.641 29.700 0.027 0.000 0.984 217 E HN -0.136 nan 8.360 nan 0.000 0.427 218 T N 3.880 118.435 114.554 0.001 0.000 2.761 218 T HA 0.210 4.517 4.350 -0.072 0.000 0.296 218 T C -2.177 172.525 174.700 0.003 0.000 0.934 218 T CA -1.846 60.255 62.100 0.002 0.000 1.091 218 T CB 0.589 69.464 68.868 0.012 0.000 0.896 218 T HN 0.208 nan 8.240 nan 0.000 0.515 219 P HA 0.234 nan 4.420 nan 0.000 0.274 219 P C 0.122 177.422 177.300 -0.001 0.000 1.246 219 P CA -0.609 62.499 63.100 0.014 0.000 0.795 219 P CB 0.772 32.491 31.700 0.033 0.000 1.006 220 L N 0.464 121.660 121.223 -0.045 0.000 2.482 220 L HA 0.066 4.363 4.340 -0.072 0.000 0.273 220 L C 0.789 177.494 176.870 -0.276 0.000 1.228 220 L CA -0.203 54.532 54.840 -0.174 0.000 0.827 220 L CB -0.365 41.513 42.059 -0.301 0.000 1.099 220 L HN 0.395 nan 8.230 nan 0.000 0.494 221 Y N 1.709 121.781 120.300 -0.380 0.000 2.327 221 Y HA 0.431 4.938 4.550 -0.072 0.000 0.336 221 Y C -0.862 174.778 175.900 -0.434 0.000 1.035 221 Y CA -0.434 57.495 58.100 -0.285 0.000 1.165 221 Y CB 0.514 38.900 38.460 -0.124 0.000 1.181 221 Y HN 0.170 nan 8.280 nan 0.000 0.494 222 F N 3.797 123.271 119.950 -0.793 0.000 2.540 222 F HA 0.658 5.141 4.527 -0.074 0.000 0.317 222 F C 0.130 175.484 175.800 -0.743 0.000 1.104 222 F CA -1.210 56.480 58.000 -0.517 0.000 0.913 222 F CB 1.386 40.132 39.000 -0.423 0.000 1.170 222 F HN 0.659 nan 8.300 nan 0.000 0.450 223 A N 3.975 126.724 122.820 -0.117 0.000 2.546 223 A HA 0.439 4.716 4.320 -0.072 0.000 0.243 223 A C -2.429 175.224 177.584 0.116 0.000 1.063 223 A CA -0.875 51.161 52.037 -0.003 0.000 0.757 223 A CB -0.671 18.402 19.000 0.121 0.000 0.991 223 A HN 0.439 nan 8.150 nan 0.000 0.503 224 P HA 0.143 nan 4.420 nan 0.000 0.274 224 P C 0.952 178.414 177.300 0.270 0.000 1.237 224 P CA 0.074 63.282 63.100 0.180 0.000 0.793 224 P CB 0.820 32.610 31.700 0.150 0.000 0.977 225 S N -0.390 115.441 115.700 0.218 0.000 2.474 225 S HA -0.138 4.289 4.470 -0.072 0.000 0.235 225 S C 1.718 176.492 174.600 0.290 0.000 0.997 225 S CA 1.172 59.531 58.200 0.264 0.000 0.949 225 S CB -1.394 61.891 63.200 0.141 0.000 0.766 225 S HN 0.517 nan 8.310 nan 0.000 0.517 226 S N 2.113 117.921 115.700 0.180 0.000 2.469 226 S HA 0.084 4.511 4.470 -0.072 0.000 0.238 226 S C 1.551 176.189 174.600 0.062 0.000 0.998 226 S CA 0.678 58.943 58.200 0.108 0.000 0.957 226 S CB -0.852 62.393 63.200 0.075 0.000 0.764 226 S HN 0.599 nan 8.310 nan 0.000 0.514 227 L N -0.341 120.905 121.223 0.038 0.000 2.591 227 L HA 0.377 4.673 4.340 -0.072 0.000 0.228 227 L C -0.320 176.251 176.870 -0.498 0.000 1.133 227 L CA -0.027 54.661 54.840 -0.253 0.000 0.880 227 L CB -0.258 41.551 42.059 -0.417 0.000 1.033 227 L HN 0.238 nan 8.230 nan 0.000 0.450 228 F N -1.474 118.474 119.950 -0.003 0.000 2.579 228 F HA 0.329 4.813 4.527 -0.071 0.000 0.324 228 F C 0.258 176.055 175.800 -0.006 0.000 1.058 228 F CA -1.255 56.750 58.000 0.009 0.000 0.944 228 F CB 1.003 40.034 39.000 0.052 0.000 1.245 228 F HN -0.218 nan 8.300 nan 0.000 0.477 229 D N 3.070 123.562 120.400 0.154 0.000 2.468 229 D HA 0.214 4.811 4.640 -0.072 0.000 0.218 229 D C 0.083 176.308 176.300 -0.125 0.000 1.155 229 D CA 0.062 54.063 54.000 0.003 0.000 0.924 229 D CB 0.728 41.505 40.800 -0.039 0.000 1.029 229 D HN 0.382 nan 8.370 nan 0.000 0.515 230 L N 3.256 124.427 121.223 -0.087 0.000 2.544 230 L HA 0.036 4.333 4.340 -0.072 0.000 0.240 230 L C 0.131 176.668 176.870 -0.554 0.000 1.421 230 L CA -0.161 54.564 54.840 -0.192 0.000 1.206 230 L CB -1.420 40.685 42.059 0.077 0.000 1.463 230 L HN 0.232 nan 8.230 nan 0.000 0.437 231 N N -2.055 115.986 118.700 -1.098 0.000 2.367 231 N HA 0.264 4.960 4.740 -0.072 0.000 0.278 231 N C 0.099 175.012 175.510 -0.995 0.000 1.117 231 N CA -0.856 51.694 53.050 -0.832 0.000 0.867 231 N CB 0.652 38.950 38.487 -0.315 0.000 1.649 231 N HN -0.166 nan 8.380 nan 0.000 0.479 232 F N 0.165 119.913 119.950 -0.337 0.000 2.154 232 F HA -0.180 4.303 4.527 -0.073 0.000 0.301 232 F C 2.629 178.389 175.800 -0.067 0.000 1.087 232 F CA 1.615 59.605 58.000 -0.017 0.000 1.274 232 F CB -0.338 38.731 39.000 0.116 0.000 1.009 232 F HN 0.699 nan 8.300 nan 0.000 0.485 233 Q N 0.908 120.750 119.800 0.070 0.000 2.061 233 Q HA -0.156 4.141 4.340 -0.072 0.000 0.204 233 Q C 2.074 178.066 176.000 -0.014 0.000 0.984 233 Q CA 2.153 57.976 55.803 0.033 0.000 0.846 233 Q CB -0.698 28.046 28.738 0.010 0.000 0.902 233 Q HN 0.310 nan 8.270 nan 0.000 0.421 234 A N -0.988 121.769 122.820 -0.105 0.000 2.209 234 A HA 0.316 4.593 4.320 -0.072 0.000 0.212 234 A C 1.651 179.210 177.584 -0.041 0.000 1.158 234 A CA 1.020 53.004 52.037 -0.088 0.000 0.742 234 A CB -0.853 18.065 19.000 -0.137 0.000 0.790 234 A HN 0.838 nan 8.150 nan 0.000 0.472 235 G N -2.304 106.480 108.800 -0.026 0.000 2.168 235 G HA2 -0.292 3.625 3.960 -0.072 0.000 0.263 235 G HA3 -0.292 3.625 3.960 -0.072 0.000 0.263 235 G C 0.432 175.505 174.900 0.287 0.000 0.977 235 G CA 0.082 45.276 45.100 0.157 0.000 0.659 235 G HN 1.001 nan 8.290 nan 0.000 0.533 236 F N -2.135 117.846 119.950 0.052 0.000 3.080 236 F HA -0.196 4.289 4.527 -0.070 0.000 0.292 236 F C 1.170 177.073 175.800 0.171 0.000 0.891 236 F CA 0.913 58.953 58.000 0.068 0.000 1.086 236 F CB -1.778 37.223 39.000 0.002 0.000 1.095 236 F HN 0.406 nan 8.300 nan 0.000 0.633 237 L N -0.152 121.229 121.223 0.263 0.000 2.431 237 L HA 0.448 4.745 4.340 -0.072 0.000 0.260 237 L C 0.858 177.911 176.870 0.305 0.000 1.098 237 L CA -0.942 54.068 54.840 0.284 0.000 0.800 237 L CB 0.927 43.077 42.059 0.153 0.000 1.210 237 L HN 0.241 nan 8.230 nan 0.000 0.465 238 M N 1.131 120.840 119.600 0.183 0.000 2.243 238 M HA 0.139 4.576 4.480 -0.072 0.000 0.341 238 M C -0.184 176.039 176.300 -0.127 0.000 1.130 238 M CA -0.019 55.157 55.300 -0.206 0.000 1.162 238 M CB 0.488 32.887 32.600 -0.335 0.000 1.497 238 M HN 0.361 nan 8.290 nan 0.000 0.456 239 K N 3.322 123.613 120.400 -0.182 0.000 2.414 239 K HA -0.008 4.269 4.320 -0.072 0.000 0.272 239 K C 0.735 177.284 176.600 -0.086 0.000 0.993 239 K CA 0.071 56.298 56.287 -0.101 0.000 0.964 239 K CB 0.621 33.062 32.500 -0.098 0.000 0.925 239 K HN 0.622 nan 8.250 nan 0.000 0.487 240 K N 2.211 122.580 120.400 -0.051 0.000 2.009 240 K HA -0.245 4.031 4.320 -0.072 0.000 0.210 240 K C 1.663 178.237 176.600 -0.044 0.000 1.049 240 K CA 2.012 58.275 56.287 -0.039 0.000 0.929 240 K CB -0.082 32.403 32.500 -0.025 0.000 0.714 240 K HN 0.480 nan 8.250 nan 0.000 0.440 241 E N 0.955 121.129 120.200 -0.044 0.000 2.058 241 E HA -0.170 4.137 4.350 -0.072 0.000 0.194 241 E C 2.082 178.651 176.600 -0.052 0.000 0.997 241 E CA 1.360 57.736 56.400 -0.040 0.000 0.801 241 E CB -0.561 29.118 29.700 -0.035 0.000 0.746 241 E HN 0.033 nan 8.360 nan 0.000 0.450 242 V N 1.339 121.206 119.914 -0.078 0.000 2.287 242 V HA -0.331 3.746 4.120 -0.072 0.000 0.248 242 V C 2.345 178.385 176.094 -0.090 0.000 1.053 242 V CA 2.193 64.432 62.300 -0.102 0.000 1.027 242 V CB -0.753 30.961 31.823 -0.181 0.000 0.646 242 V HN 0.276 nan 8.190 nan 0.000 0.447 243 Q N -0.279 119.468 119.800 -0.088 0.000 2.061 243 Q HA -0.246 4.051 4.340 -0.072 0.000 0.204 243 Q C 2.137 178.113 176.000 -0.040 0.000 0.984 243 Q CA 1.904 57.670 55.803 -0.062 0.000 0.846 243 Q CB -0.352 28.357 28.738 -0.048 0.000 0.902 243 Q HN 0.660 nan 8.270 nan 0.000 0.421 244 D N 0.765 121.144 120.400 -0.035 0.000 2.097 244 D HA -0.143 4.454 4.640 -0.072 0.000 0.195 244 D C 1.556 177.842 176.300 -0.023 0.000 0.989 244 D CA 1.064 55.049 54.000 -0.025 0.000 0.827 244 D CB -0.138 40.649 40.800 -0.022 0.000 0.966 244 D HN 0.347 nan 8.370 nan 0.000 0.456 245 E N 0.232 120.415 120.200 -0.028 0.000 2.409 245 E HA -0.149 4.158 4.350 -0.072 0.000 0.198 245 E C 1.469 178.057 176.600 -0.019 0.000 1.024 245 E CA 0.479 56.866 56.400 -0.022 0.000 0.861 245 E CB 0.156 29.842 29.700 -0.024 0.000 0.788 245 E HN 0.144 nan 8.360 nan 0.000 0.521 246 E N 0.755 120.941 120.200 -0.024 0.000 2.340 246 E HA -0.002 4.305 4.350 -0.072 0.000 0.194 246 E C 1.302 177.896 176.600 -0.009 0.000 0.996 246 E CA 0.447 56.838 56.400 -0.014 0.000 0.869 246 E CB 0.265 29.951 29.700 -0.023 0.000 0.835 246 E HN 0.031 nan 8.360 nan 0.000 0.493 247 K N 0.380 120.772 120.400 -0.014 0.000 2.360 247 K HA -0.032 4.245 4.320 -0.072 0.000 0.201 247 K C 0.880 177.471 176.600 -0.016 0.000 1.046 247 K CA 0.798 57.077 56.287 -0.013 0.000 0.945 247 K CB 0.022 32.514 32.500 -0.014 0.000 0.750 247 K HN 0.111 nan 8.250 nan 0.000 0.464 248 N N 0.763 119.454 118.700 -0.015 0.000 2.398 248 N HA -0.016 4.680 4.740 -0.072 0.000 0.188 248 N C -0.130 175.368 175.510 -0.020 0.000 1.122 248 N CA 0.525 53.565 53.050 -0.017 0.000 0.866 248 N CB 0.397 38.876 38.487 -0.014 0.000 0.970 248 N HN 0.034 nan 8.380 nan 0.000 0.462 249 K N 1.163 121.555 120.400 -0.013 0.000 2.130 249 K HA 0.139 4.416 4.320 -0.072 0.000 0.268 249 K C 1.092 177.665 176.600 -0.044 0.000 0.983 249 K CA -0.288 55.994 56.287 -0.008 0.000 0.893 249 K CB 2.334 34.851 32.500 0.028 0.000 1.066 249 K HN -0.046 nan 8.250 nan 0.000 0.450 250 K N 1.579 121.914 120.400 -0.108 0.000 2.031 250 K HA 0.007 4.284 4.320 -0.072 0.000 0.205 250 K C -0.130 176.264 176.600 -0.344 0.000 1.049 250 K CA 1.129 57.239 56.287 -0.294 0.000 0.939 250 K CB 0.134 32.323 32.500 -0.519 0.000 0.717 250 K HN 0.311 nan 8.250 nan 0.000 0.438 251 F N 0.582 120.537 119.950 0.009 0.000 2.399 251 F HA 0.397 4.880 4.527 -0.073 0.000 0.328 251 F C 1.162 176.982 175.800 0.033 0.000 1.084 251 F CA -0.738 57.274 58.000 0.020 0.000 1.053 251 F CB 1.072 40.079 39.000 0.011 0.000 1.209 251 F HN 0.026 nan 8.300 nan 0.000 0.502 252 G N 1.086 110.046 108.800 0.266 0.000 2.653 252 G HA2 0.300 4.217 3.960 -0.072 0.000 0.265 252 G HA3 0.300 4.217 3.960 -0.072 0.000 0.265 252 G C 0.700 175.719 174.900 0.198 0.000 1.237 252 G CA -0.549 44.664 45.100 0.188 0.000 0.946 252 G HN 0.722 nan 8.290 nan 0.000 0.522 253 L N -0.177 121.166 121.223 0.199 0.000 2.179 253 L HA 0.151 4.448 4.340 -0.072 0.000 0.208 253 L C 1.512 178.576 176.870 0.323 0.000 1.096 253 L CA 1.325 56.329 54.840 0.272 0.000 0.779 253 L CB -0.313 41.915 42.059 0.282 0.000 0.922 253 L HN 0.704 nan 8.230 nan 0.000 0.443 254 S N -4.037 111.802 115.700 0.232 0.000 2.694 254 S HA 0.211 4.638 4.470 -0.072 0.000 0.273 254 S C 0.410 174.982 174.600 -0.047 0.000 1.180 254 S CA -0.487 57.807 58.200 0.157 0.000 0.864 254 S CB 1.107 64.478 63.200 0.286 0.000 1.198 254 S HN -0.283 nan 8.310 nan 0.000 0.499 255 V N 1.360 121.147 119.914 -0.210 0.000 2.295 255 V HA 0.036 4.113 4.120 -0.072 0.000 0.246 255 V C 2.688 178.324 176.094 -0.763 0.000 1.049 255 V CA 2.617 64.691 62.300 -0.377 0.000 1.024 255 V CB -1.471 30.206 31.823 -0.244 0.000 0.648 255 V HN 1.043 nan 8.190 nan 0.000 0.447 256 G N -1.483 106.209 108.800 -1.846 0.000 2.430 256 G HA2 -0.154 3.763 3.960 -0.072 0.000 0.216 256 G HA3 -0.154 3.763 3.960 -0.072 0.000 0.216 256 G C 0.777 175.226 174.900 -0.751 0.000 1.146 256 G CA 0.226 44.396 45.100 -1.550 0.000 0.793 256 G HN 0.661 nan 8.290 nan 0.000 0.537 257 H N -0.626 118.272 119.070 -0.287 0.000 2.499 257 H HA 0.262 4.776 4.556 -0.069 0.000 0.262 257 H C 1.198 176.469 175.328 -0.095 0.000 1.363 257 H CA -0.346 55.640 56.048 -0.104 0.000 1.072 257 H CB 0.064 29.882 29.762 0.093 0.000 1.602 257 H HN 0.637 nan 8.280 nan 0.000 0.526 258 H N -0.714 118.339 119.070 -0.028 0.000 2.546 258 H HA 0.029 4.541 4.556 -0.073 0.000 0.277 258 H C 1.093 176.447 175.328 0.043 0.000 1.004 258 H CA 0.411 56.461 56.048 0.004 0.000 1.231 258 H CB -0.022 29.711 29.762 -0.049 0.000 1.382 258 H HN 0.331 nan 8.280 nan 0.000 0.580 259 L N -0.149 120.896 121.223 -0.296 0.000 4.137 259 L HA -0.315 3.982 4.340 -0.072 0.000 0.421 259 L C 1.587 178.441 176.870 -0.027 0.000 1.162 259 L CA 0.769 55.530 54.840 -0.133 0.000 0.978 259 L CB -1.765 40.288 42.059 -0.009 0.000 1.957 259 L HN 0.874 nan 8.230 nan 0.000 0.978 260 G N -1.478 107.389 108.800 0.112 0.000 2.176 260 G HA2 -0.281 3.636 3.960 -0.072 0.000 0.253 260 G HA3 -0.281 3.636 3.960 -0.072 0.000 0.253 260 G C 0.451 175.456 174.900 0.175 0.000 0.979 260 G CA 0.814 46.052 45.100 0.230 0.000 0.641 260 G HN 0.464 nan 8.290 nan 0.000 0.530 261 K N 0.216 120.716 120.400 0.167 0.000 2.583 261 K HA 0.649 4.926 4.320 -0.072 0.000 0.263 261 K C 0.536 177.205 176.600 0.116 0.000 1.038 261 K CA -0.360 55.983 56.287 0.093 0.000 1.031 261 K CB 0.529 33.062 32.500 0.056 0.000 1.399 261 K HN 0.100 nan 8.250 nan 0.000 0.531 262 S N 0.796 116.546 115.700 0.084 0.000 2.562 262 S HA 0.151 4.577 4.470 -0.072 0.000 0.281 262 S C 0.317 175.085 174.600 0.281 0.000 1.333 262 S CA -0.422 57.871 58.200 0.155 0.000 1.052 262 S CB 0.053 63.337 63.200 0.141 0.000 0.884 262 S HN 0.260 nan 8.310 nan 0.000 0.506 263 I N 5.206 125.892 120.570 0.195 0.000 2.416 263 I HA 0.192 4.319 4.170 -0.072 0.000 0.288 263 I C -1.782 174.401 176.117 0.111 0.000 1.051 263 I CA -2.158 59.227 61.300 0.142 0.000 1.375 263 I CB 0.667 38.693 38.000 0.043 0.000 1.407 263 I HN 0.360 nan 8.210 nan 0.000 0.516 264 P HA 0.002 nan 4.420 nan 0.000 0.263 264 P C -0.359 176.840 177.300 -0.168 0.000 1.195 264 P CA -0.168 62.768 63.100 -0.272 0.000 0.762 264 P CB 0.088 31.649 31.700 -0.231 0.000 0.799 265 T N 3.399 117.824 114.554 -0.215 0.000 2.849 265 T HA -0.081 4.226 4.350 -0.072 0.000 0.289 265 T C 0.539 175.201 174.700 -0.064 0.000 1.010 265 T CA 0.518 62.558 62.100 -0.100 0.000 1.161 265 T CB -0.626 68.183 68.868 -0.098 0.000 0.989 265 T HN 0.503 nan 8.240 nan 0.000 0.523 266 D N 1.789 122.180 120.400 -0.014 0.000 2.686 266 D HA -0.185 4.411 4.640 -0.072 0.000 0.235 266 D C 1.083 177.384 176.300 0.002 0.000 1.160 266 D CA 0.592 54.597 54.000 0.009 0.000 0.645 266 D CB -1.068 39.737 40.800 0.009 0.000 1.039 266 D HN 0.763 nan 8.370 nan 0.000 0.423 267 N N 0.123 118.828 118.700 0.009 0.000 2.223 267 N HA -0.188 4.508 4.740 -0.072 0.000 0.185 267 N C 1.292 176.810 175.510 0.013 0.000 1.016 267 N CA 1.352 54.411 53.050 0.016 0.000 0.863 267 N CB 0.216 38.733 38.487 0.051 0.000 0.983 267 N HN 0.154 nan 8.380 nan 0.000 0.429 268 Q N -0.741 119.096 119.800 0.062 0.000 2.282 268 Q HA 0.266 4.563 4.340 -0.072 0.000 0.206 268 Q C 1.051 177.079 176.000 0.047 0.000 0.878 268 Q CA 0.108 55.956 55.803 0.074 0.000 0.944 268 Q CB 0.856 29.704 28.738 0.183 0.000 1.100 268 Q HN 0.562 nan 8.270 nan 0.000 0.509 269 I N -0.821 119.769 120.570 0.033 0.000 4.124 269 I HA 0.083 4.210 4.170 -0.072 0.000 0.311 269 I C 0.123 176.249 176.117 0.014 0.000 1.259 269 I CA 0.338 61.655 61.300 0.028 0.000 1.315 269 I CB 0.641 38.668 38.000 0.046 0.000 1.223 269 I HN -0.198 nan 8.210 nan 0.000 0.441 270 K N 1.408 121.810 120.400 0.004 0.000 2.371 270 K HA 0.647 4.924 4.320 -0.072 0.000 0.251 270 K C -0.349 176.242 176.600 -0.015 0.000 0.934 270 K CA -0.421 55.864 56.287 -0.002 0.000 0.798 270 K CB 2.679 35.176 32.500 -0.004 0.000 1.204 270 K HN -0.049 nan 8.250 nan 0.000 0.427 271 A N 1.585 124.399 122.820 -0.010 0.000 2.523 271 A HA 0.469 4.746 4.320 -0.072 0.000 0.251 271 A C -0.047 177.526 177.584 -0.018 0.000 1.706 271 A CA 0.452 52.483 52.037 -0.010 0.000 0.847 271 A CB -0.181 18.820 19.000 0.001 0.000 1.571 271 A HN 0.758 nan 8.150 nan 0.000 0.625 272 R N -2.515 117.976 120.500 -0.015 0.000 2.318 272 R HA -0.082 4.215 4.340 -0.072 0.000 0.352 272 R C -1.216 175.040 176.300 -0.073 0.000 1.046 272 R CA 0.668 56.746 56.100 -0.038 0.000 0.745 272 R CB -2.160 28.114 30.300 -0.044 0.000 2.292 272 R HN 0.715 nan 8.270 nan 0.000 0.475 273 K N 0.000 120.352 120.400 -0.080 0.000 2.780 273 K HA 0.000 4.277 4.320 -0.072 0.000 0.191 273 K CA 0.000 56.149 56.287 -0.230 0.000 0.838 273 K CB 0.000 32.481 32.500 -0.031 0.000 1.064 273 K HN 0.000 nan 8.250 nan 0.000 0.543