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 2dld_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTKVFAYAIR KDEEPFLNEW KEAHKDIDVD YTDKLLTPET AKLAKGADGV DATA SEQUENCE VVYQQLDYTA DTLQALADAG VTKMSLRNVG VDNIDMDKAK ELGFQITNVP DATA SEQUENCE VYSPNAIAEH AAIQAARVLR QDKRMDEKMA KRDLRWAPTI GREVRDQVVG DATA SEQUENCE VVGTGHIGQV FMRIMEGFGA KVIAYDIFKN PELEKKGYYV DSLDDLYKQA DATA SEQUENCE DVISLHVPDV PANVHMINDK SIAEMKDGVV IVNCSRGRLV DTDAVIRGLD DATA SEQUENCE SGKIFGFVMD TYEDEVGVFN KDWEGKEFPD KRLADLIDRP NVLVTPHTAF DATA SEQUENCE YTTHAVRNMV VKAFNNNLKL INGEKPDSPV ALNKNKF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.329 176.300 0.048 0.000 1.140 1 M CA 0.000 55.327 55.300 0.044 0.000 0.988 1 M CB 0.000 32.621 32.600 0.035 0.000 1.302 2 T N 3.045 117.636 114.554 0.061 0.000 2.923 2 T HA 0.666 5.012 4.350 -0.006 0.000 0.311 2 T C -1.696 173.048 174.700 0.072 0.000 1.183 2 T CA -0.958 61.181 62.100 0.064 0.000 1.020 2 T CB 2.552 71.467 68.868 0.078 0.000 1.165 2 T HN 0.592 nan 8.240 nan 0.000 0.482 3 K N 1.933 122.371 120.400 0.063 0.000 2.471 3 K HA 0.733 5.049 4.320 -0.006 0.000 0.252 3 K C -1.558 175.081 176.600 0.064 0.000 0.938 3 K CA -0.701 55.632 56.287 0.076 0.000 0.796 3 K CB 1.318 33.867 32.500 0.081 0.000 1.161 3 K HN 0.457 nan 8.250 nan 0.000 0.425 4 V N 2.258 122.202 119.914 0.049 0.000 2.588 4 V HA 0.574 4.690 4.120 -0.006 0.000 0.304 4 V C -1.024 175.127 176.094 0.096 0.000 1.042 4 V CA -1.003 61.290 62.300 -0.012 0.000 0.877 4 V CB 1.275 32.952 31.823 -0.243 0.000 0.996 4 V HN 0.653 nan 8.190 nan 0.000 0.425 5 F N 2.734 122.687 119.950 0.006 0.000 2.482 5 F HA 0.834 5.358 4.527 -0.006 0.000 0.331 5 F C 0.371 176.273 175.800 0.170 0.000 1.115 5 F CA -0.684 57.374 58.000 0.096 0.000 0.955 5 F CB 1.799 40.921 39.000 0.202 0.000 1.136 5 F HN 0.758 nan 8.300 nan 0.000 0.452 6 A N 5.161 127.776 122.820 -0.343 0.000 2.292 6 A HA 0.630 4.946 4.320 -0.006 0.000 0.319 6 A C -1.948 175.527 177.584 -0.181 0.000 1.206 6 A CA -0.290 51.686 52.037 -0.102 0.000 0.835 6 A CB 0.158 19.113 19.000 -0.075 0.000 1.164 6 A HN 0.669 nan 8.150 nan 0.000 0.505 7 Y N 1.053 121.399 120.300 0.078 0.000 2.341 7 Y HA 0.485 5.031 4.550 -0.006 0.000 0.338 7 Y C 0.769 176.754 175.900 0.142 0.000 0.965 7 Y CA 0.315 58.493 58.100 0.129 0.000 1.108 7 Y CB 1.962 40.534 38.460 0.186 0.000 1.180 7 Y HN 1.404 nan 8.280 nan 0.000 0.458 8 A N 3.051 125.964 122.820 0.156 0.000 3.232 8 A HA -0.212 4.104 4.320 -0.006 0.000 0.238 8 A C -0.444 177.232 177.584 0.153 0.000 1.344 8 A CA -0.182 51.941 52.037 0.143 0.000 0.875 8 A CB -2.430 16.661 19.000 0.153 0.000 1.070 8 A HN 0.518 nan 8.150 nan 0.000 0.653 9 I N 1.951 122.606 120.570 0.141 0.000 2.576 9 I HA 0.103 4.269 4.170 -0.006 0.000 0.288 9 I C 1.317 177.527 176.117 0.155 0.000 1.126 9 I CA 0.672 62.066 61.300 0.156 0.000 1.362 9 I CB -0.028 38.102 38.000 0.217 0.000 1.419 9 I HN 0.388 nan 8.210 nan 0.000 0.533 10 R N 4.768 125.355 120.500 0.145 0.000 2.801 10 R HA 0.037 4.373 4.340 -0.006 0.000 0.273 10 R C 1.515 177.884 176.300 0.115 0.000 1.080 10 R CA -0.387 55.794 56.100 0.136 0.000 1.197 10 R CB 0.520 30.924 30.300 0.173 0.000 1.109 10 R HN 0.500 nan 8.270 nan 0.000 0.535 11 K N 1.079 121.536 120.400 0.095 0.000 2.097 11 K HA -0.155 4.161 4.320 -0.006 0.000 0.206 11 K C 0.945 177.561 176.600 0.027 0.000 1.049 11 K CA 2.195 58.520 56.287 0.064 0.000 0.933 11 K CB -0.067 32.461 32.500 0.046 0.000 0.717 11 K HN 0.614 nan 8.250 nan 0.000 0.442 12 D N 0.653 121.093 120.400 0.065 0.000 2.350 12 D HA -0.165 4.472 4.640 -0.006 0.000 0.216 12 D C 1.010 177.371 176.300 0.102 0.000 0.968 12 D CA 0.888 54.923 54.000 0.059 0.000 0.894 12 D CB -0.011 40.867 40.800 0.130 0.000 0.909 12 D HN 0.585 nan 8.370 nan 0.000 0.520 13 E N 0.794 121.059 120.200 0.108 0.000 2.216 13 E HA -0.028 4.318 4.350 -0.006 0.000 0.192 13 E C 1.695 178.260 176.600 -0.057 0.000 0.973 13 E CA -0.125 56.370 56.400 0.158 0.000 0.851 13 E CB 0.118 29.869 29.700 0.087 0.000 0.804 13 E HN 0.336 nan 8.360 nan 0.000 0.477 14 E N 1.150 121.285 120.200 -0.109 0.000 2.110 14 E HA -0.235 4.111 4.350 -0.006 0.000 0.225 14 E C -0.766 175.697 176.600 -0.229 0.000 1.063 14 E CA 2.169 58.474 56.400 -0.159 0.000 0.906 14 E CB -0.973 28.704 29.700 -0.038 0.000 0.795 14 E HN 0.152 nan 8.360 nan 0.000 0.479 15 P HA -0.165 nan 4.420 nan 0.000 0.216 15 P C 0.994 178.089 177.300 -0.343 0.000 1.150 15 P CA 1.338 64.219 63.100 -0.365 0.000 0.837 15 P CB -0.129 31.264 31.700 -0.511 0.000 0.786 16 F N -0.708 119.170 119.950 -0.120 0.000 2.146 16 F HA -0.079 4.444 4.527 -0.007 0.000 0.298 16 F C 2.368 178.061 175.800 -0.180 0.000 1.096 16 F CA 0.784 58.697 58.000 -0.145 0.000 1.275 16 F CB -1.775 37.109 39.000 -0.194 0.000 1.008 16 F HN -0.174 nan 8.300 nan 0.000 0.480 17 L N 0.089 121.220 121.223 -0.153 0.000 2.127 17 L HA -0.239 4.097 4.340 -0.006 0.000 0.211 17 L C 1.931 178.886 176.870 0.143 0.000 1.089 17 L CA 1.746 56.446 54.840 -0.233 0.000 0.757 17 L CB -0.544 41.346 42.059 -0.281 0.000 0.899 17 L HN 0.184 nan 8.230 nan 0.000 0.434 18 N N -0.294 118.449 118.700 0.072 0.000 2.051 18 N HA -0.211 4.525 4.740 -0.006 0.000 0.192 18 N C 1.622 177.240 175.510 0.179 0.000 1.049 18 N CA 1.583 54.702 53.050 0.116 0.000 0.845 18 N CB -0.178 38.326 38.487 0.029 0.000 1.031 18 N HN 0.436 nan 8.380 nan 0.000 0.425 19 E N 0.193 120.475 120.200 0.137 0.000 2.114 19 E HA -0.251 4.096 4.350 -0.006 0.000 0.199 19 E C 1.650 178.401 176.600 0.250 0.000 1.008 19 E CA 1.200 57.691 56.400 0.150 0.000 0.810 19 E CB -0.172 29.611 29.700 0.138 0.000 0.739 19 E HN 0.542 nan 8.360 nan 0.000 0.456 20 W N 1.062 122.426 121.300 0.106 0.000 2.476 20 W HA -0.080 4.576 4.660 -0.006 0.000 0.281 20 W C 2.087 178.771 176.519 0.276 0.000 1.230 20 W CA 0.479 57.947 57.345 0.207 0.000 1.287 20 W CB 0.325 29.888 29.460 0.172 0.000 1.108 20 W HN -0.196 nan 8.180 nan 0.000 0.567 21 K N 1.129 122.037 120.400 0.847 0.000 2.098 21 K HA -0.165 4.151 4.320 -0.006 0.000 0.203 21 K C 1.940 178.666 176.600 0.209 0.000 1.051 21 K CA 1.596 58.239 56.287 0.594 0.000 0.957 21 K CB -0.766 32.053 32.500 0.532 0.000 0.738 21 K HN 0.373 nan 8.250 nan 0.000 0.447 22 E N 0.409 120.723 120.200 0.190 0.000 2.108 22 E HA -0.251 4.095 4.350 -0.006 0.000 0.203 22 E C 1.524 178.137 176.600 0.021 0.000 1.022 22 E CA 1.805 58.259 56.400 0.090 0.000 0.823 22 E CB 0.032 29.781 29.700 0.082 0.000 0.744 22 E HN 0.227 nan 8.360 nan 0.000 0.456 23 A N 0.343 123.152 122.820 -0.019 0.000 1.924 23 A HA -0.017 4.299 4.320 -0.006 0.000 0.211 23 A C 1.398 178.822 177.584 -0.267 0.000 1.198 23 A CA 0.318 52.274 52.037 -0.135 0.000 0.657 23 A CB -0.379 18.528 19.000 -0.155 0.000 0.852 23 A HN 0.336 nan 8.150 nan 0.000 0.454 24 H N 1.279 120.075 119.070 -0.456 0.000 3.792 24 H HA 0.053 4.606 4.556 -0.006 0.000 0.216 24 H C 0.655 175.809 175.328 -0.289 0.000 1.525 24 H CA 0.084 55.783 56.048 -0.582 0.000 1.309 24 H CB 0.127 29.034 29.762 -1.426 0.000 1.540 24 H HN 0.401 nan 8.280 nan 0.000 0.711 25 K N 0.736 121.070 120.400 -0.112 0.000 2.162 25 K HA -0.257 4.059 4.320 -0.006 0.000 0.219 25 K C 1.432 178.029 176.600 -0.004 0.000 1.038 25 K CA 2.247 58.505 56.287 -0.048 0.000 0.946 25 K CB -0.181 32.277 32.500 -0.070 0.000 0.783 25 K HN 0.650 nan 8.250 nan 0.000 0.470 26 D N 0.306 120.702 120.400 -0.006 0.000 2.323 26 D HA -0.050 4.587 4.640 -0.006 0.000 0.209 26 D C 1.058 177.394 176.300 0.061 0.000 0.973 26 D CA 0.244 54.259 54.000 0.024 0.000 0.874 26 D CB -0.003 40.806 40.800 0.015 0.000 0.930 26 D HN 0.135 nan 8.370 nan 0.000 0.521 27 I N 1.083 121.708 120.570 0.093 0.000 2.612 27 I HA 0.189 4.355 4.170 -0.006 0.000 0.295 27 I C 0.224 176.434 176.117 0.154 0.000 1.011 27 I CA -0.542 60.844 61.300 0.144 0.000 1.326 27 I CB 1.107 39.254 38.000 0.245 0.000 1.427 27 I HN -0.172 nan 8.210 nan 0.000 0.537 28 D N 4.503 124.982 120.400 0.132 0.000 2.317 28 D HA 0.389 5.025 4.640 -0.006 0.000 0.234 28 D C -1.082 175.294 176.300 0.127 0.000 1.112 28 D CA -0.165 53.910 54.000 0.126 0.000 0.840 28 D CB 1.530 42.391 40.800 0.101 0.000 1.078 28 D HN 0.136 nan 8.370 nan 0.000 0.486 29 V N 4.711 124.710 119.914 0.141 0.000 2.531 29 V HA 0.412 4.528 4.120 -0.006 0.000 0.301 29 V C -0.283 175.894 176.094 0.138 0.000 1.034 29 V CA -0.760 61.588 62.300 0.080 0.000 0.865 29 V CB 2.120 33.983 31.823 0.067 0.000 0.995 29 V HN 0.508 nan 8.190 nan 0.000 0.424 30 D N 2.478 122.962 120.400 0.141 0.000 2.859 30 D HA 0.466 5.102 4.640 -0.006 0.000 0.223 30 D C -1.320 174.687 176.300 -0.487 0.000 1.218 30 D CA -0.121 53.989 54.000 0.183 0.000 0.850 30 D CB 3.250 44.339 40.800 0.482 0.000 1.656 30 D HN 0.455 nan 8.370 nan 0.000 0.484 31 Y N -0.307 119.530 120.300 -0.771 0.000 3.114 31 Y HA 0.852 5.398 4.550 -0.007 0.000 0.325 31 Y C 0.058 175.462 175.900 -0.826 0.000 1.397 31 Y CA -0.816 56.652 58.100 -1.054 0.000 1.008 31 Y CB 0.295 38.496 38.460 -0.431 0.000 1.338 31 Y HN 0.257 nan 8.280 nan 0.000 0.730 32 T N -1.135 113.123 114.554 -0.493 0.000 2.636 32 T HA 0.161 4.507 4.350 -0.006 0.000 0.298 32 T C -0.787 173.788 174.700 -0.208 0.000 1.849 32 T CA -0.373 61.511 62.100 -0.360 0.000 0.963 32 T CB 1.187 69.959 68.868 -0.159 0.000 1.907 32 T HN 0.583 nan 8.240 nan 0.000 0.496 33 D N 0.027 120.351 120.400 -0.127 0.000 2.323 33 D HA 0.208 4.844 4.640 -0.006 0.000 0.218 33 D C 0.421 176.715 176.300 -0.011 0.000 0.973 33 D CA 0.510 54.482 54.000 -0.047 0.000 0.890 33 D CB 0.322 41.099 40.800 -0.039 0.000 1.011 33 D HN 0.126 nan 8.370 nan 0.000 0.499 34 K N 1.122 121.522 120.400 -0.001 0.000 2.350 34 K HA 0.149 4.465 4.320 -0.006 0.000 0.279 34 K C -0.098 176.575 176.600 0.121 0.000 1.027 34 K CA -0.161 56.156 56.287 0.050 0.000 0.969 34 K CB 0.413 32.952 32.500 0.065 0.000 0.954 34 K HN -0.052 nan 8.250 nan 0.000 0.474 35 L N 3.840 125.129 121.223 0.110 0.000 2.492 35 L HA -0.011 4.325 4.340 -0.006 0.000 0.280 35 L C 0.551 177.596 176.870 0.292 0.000 1.240 35 L CA -0.227 54.708 54.840 0.157 0.000 0.831 35 L CB -0.019 42.055 42.059 0.025 0.000 1.100 35 L HN 0.635 nan 8.230 nan 0.000 0.505 36 L N 2.321 123.751 121.223 0.346 0.000 2.565 36 L HA 0.055 4.391 4.340 -0.006 0.000 0.275 36 L C 0.489 177.375 176.870 0.027 0.000 1.137 36 L CA 0.312 55.232 54.840 0.134 0.000 0.915 36 L CB 0.370 42.323 42.059 -0.177 0.000 1.232 36 L HN 0.705 nan 8.230 nan 0.000 0.473 37 T N 2.086 116.675 114.554 0.060 0.000 2.859 37 T HA 0.475 4.821 4.350 -0.006 0.000 0.281 37 T C -1.808 172.896 174.700 0.006 0.000 1.005 37 T CA -2.057 60.054 62.100 0.020 0.000 1.025 37 T CB 1.574 70.466 68.868 0.040 0.000 0.977 37 T HN 0.295 nan 8.240 nan 0.000 0.458 38 P HA -0.237 nan 4.420 nan 0.000 0.218 38 P C 1.356 178.660 177.300 0.006 0.000 1.152 38 P CA 1.604 64.699 63.100 -0.008 0.000 0.857 38 P CB 0.168 31.862 31.700 -0.010 0.000 0.787 39 E N -0.660 119.549 120.200 0.016 0.000 2.072 39 E HA -0.130 4.217 4.350 -0.006 0.000 0.190 39 E C 1.604 178.235 176.600 0.051 0.000 0.982 39 E CA 2.052 58.468 56.400 0.027 0.000 0.803 39 E CB -1.287 28.428 29.700 0.025 0.000 0.755 39 E HN 0.141 nan 8.360 nan 0.000 0.453 40 T N 0.304 114.909 114.554 0.084 0.000 2.904 40 T HA 0.066 4.412 4.350 -0.006 0.000 0.267 40 T C 1.979 176.776 174.700 0.162 0.000 1.059 40 T CA 0.834 63.036 62.100 0.170 0.000 1.137 40 T CB -0.515 68.544 68.868 0.318 0.000 0.879 40 T HN 0.364 nan 8.240 nan 0.000 0.467 41 A N 2.790 125.632 122.820 0.035 0.000 1.985 41 A HA -0.312 4.004 4.320 -0.006 0.000 0.223 41 A C 2.219 179.814 177.584 0.019 0.000 1.189 41 A CA 1.723 53.733 52.037 -0.046 0.000 0.658 41 A CB -0.506 18.470 19.000 -0.039 0.000 0.820 41 A HN 0.351 nan 8.150 nan 0.000 0.464 42 K N -0.875 119.547 120.400 0.037 0.000 2.152 42 K HA -0.104 4.212 4.320 -0.006 0.000 0.206 42 K C 1.672 178.271 176.600 -0.003 0.000 1.048 42 K CA 1.063 57.361 56.287 0.020 0.000 0.933 42 K CB -0.831 31.680 32.500 0.017 0.000 0.721 42 K HN 0.468 nan 8.250 nan 0.000 0.447 43 L N 1.311 122.547 121.223 0.021 0.000 2.275 43 L HA 0.046 4.382 4.340 -0.006 0.000 0.215 43 L C 1.653 178.336 176.870 -0.311 0.000 1.119 43 L CA 1.009 55.778 54.840 -0.119 0.000 0.790 43 L CB -0.859 41.167 42.059 -0.056 0.000 0.919 43 L HN 0.125 nan 8.230 nan 0.000 0.443 44 A N -0.573 122.206 122.820 -0.069 0.000 2.215 44 A HA -0.097 4.219 4.320 -0.006 0.000 0.208 44 A C 0.940 178.484 177.584 -0.067 0.000 1.296 44 A CA -0.050 51.976 52.037 -0.017 0.000 0.918 44 A CB -1.070 18.007 19.000 0.129 0.000 0.806 44 A HN 0.271 nan 8.150 nan 0.000 0.490 45 K N 0.820 121.139 120.400 -0.134 0.000 2.405 45 K HA 0.170 4.486 4.320 -0.006 0.000 0.273 45 K C 1.191 177.756 176.600 -0.060 0.000 1.116 45 K CA 0.747 56.981 56.287 -0.088 0.000 1.155 45 K CB -1.067 31.369 32.500 -0.107 0.000 0.858 45 K HN 0.912 nan 8.250 nan 0.000 0.477 46 G N 2.649 111.434 108.800 -0.025 0.000 2.269 46 G HA2 -0.272 3.685 3.960 -0.006 0.000 0.277 46 G HA3 -0.272 3.685 3.960 -0.006 0.000 0.277 46 G C 0.111 175.015 174.900 0.007 0.000 1.008 46 G CA 0.533 45.628 45.100 -0.009 0.000 0.774 46 G HN 0.937 nan 8.290 nan 0.000 0.511 47 A N -0.776 122.056 122.820 0.019 0.000 2.292 47 A HA 0.690 5.006 4.320 -0.006 0.000 0.319 47 A C 0.880 178.496 177.584 0.054 0.000 1.206 47 A CA 0.522 52.593 52.037 0.057 0.000 0.835 47 A CB 0.779 19.845 19.000 0.111 0.000 1.164 47 A HN 0.145 nan 8.150 nan 0.000 0.505 48 D N 1.779 122.205 120.400 0.042 0.000 2.137 48 D HA 0.048 4.684 4.640 -0.006 0.000 0.189 48 D C 1.128 177.443 176.300 0.025 0.000 0.998 48 D CA 2.784 56.799 54.000 0.025 0.000 0.839 48 D CB 0.082 40.895 40.800 0.022 0.000 0.962 48 D HN 0.753 nan 8.370 nan 0.000 0.446 49 G N -1.684 107.135 108.800 0.033 0.000 2.605 49 G HA2 0.554 4.511 3.960 -0.006 0.000 0.296 49 G HA3 0.554 4.511 3.960 -0.006 0.000 0.296 49 G C -1.576 173.363 174.900 0.064 0.000 1.304 49 G CA -0.510 44.612 45.100 0.037 0.000 0.941 49 G HN 0.043 nan 8.290 nan 0.000 0.475 50 V N 0.541 120.508 119.914 0.088 0.000 2.540 50 V HA 0.453 4.569 4.120 -0.006 0.000 0.302 50 V C -0.163 175.992 176.094 0.102 0.000 1.035 50 V CA -0.694 61.687 62.300 0.136 0.000 0.873 50 V CB 1.719 33.659 31.823 0.194 0.000 0.992 50 V HN 0.628 nan 8.190 nan 0.000 0.428 51 V N 4.942 124.921 119.914 0.107 0.000 2.348 51 V HA 0.661 4.777 4.120 -0.006 0.000 0.270 51 V C -0.162 176.069 176.094 0.228 0.000 1.037 51 V CA -0.557 61.819 62.300 0.127 0.000 0.872 51 V CB 1.254 33.151 31.823 0.124 0.000 1.002 51 V HN 0.650 nan 8.190 nan 0.000 0.464 52 V N 5.957 126.019 119.914 0.246 0.000 2.655 52 V HA 0.540 4.657 4.120 -0.006 0.000 0.301 52 V C -1.739 174.587 176.094 0.386 0.000 1.082 52 V CA -0.573 61.935 62.300 0.347 0.000 0.899 52 V CB 1.892 33.977 31.823 0.436 0.000 1.014 52 V HN 0.749 nan 8.190 nan 0.000 0.429 53 Y N 5.727 126.141 120.300 0.191 0.000 2.327 53 Y HA 0.736 5.282 4.550 -0.007 0.000 0.336 53 Y C -0.075 175.911 175.900 0.143 0.000 1.035 53 Y CA -0.377 57.812 58.100 0.148 0.000 1.165 53 Y CB 1.201 39.716 38.460 0.091 0.000 1.181 53 Y HN 0.839 nan 8.280 nan 0.000 0.494 54 Q N 4.321 124.094 119.800 -0.046 0.000 2.403 54 Q HA 0.129 4.466 4.340 -0.006 0.000 0.267 54 Q C -0.419 175.432 176.000 -0.248 0.000 0.991 54 Q CA -0.425 55.243 55.803 -0.225 0.000 0.906 54 Q CB 2.126 30.752 28.738 -0.186 0.000 1.422 54 Q HN 0.861 nan 8.270 nan 0.000 0.400 55 Q N 2.192 121.814 119.800 -0.297 0.000 2.352 55 Q HA 0.177 4.513 4.340 -0.006 0.000 0.212 55 Q C -0.206 175.680 176.000 -0.192 0.000 0.888 55 Q CA 0.032 55.715 55.803 -0.199 0.000 0.934 55 Q CB 0.690 29.324 28.738 -0.174 0.000 1.093 55 Q HN 0.483 nan 8.270 nan 0.000 0.523 56 L N 2.021 123.090 121.223 -0.257 0.000 2.418 56 L HA 0.188 4.524 4.340 -0.006 0.000 0.265 56 L C -0.728 175.906 176.870 -0.394 0.000 1.143 56 L CA 0.406 55.091 54.840 -0.258 0.000 0.809 56 L CB 1.210 43.139 42.059 -0.216 0.000 1.124 56 L HN 0.047 nan 8.230 nan 0.000 0.456 57 D N 2.120 122.355 120.400 -0.275 0.000 2.390 57 D HA 0.078 4.714 4.640 -0.006 0.000 0.249 57 D C -0.946 175.185 176.300 -0.282 0.000 1.144 57 D CA 0.703 54.561 54.000 -0.237 0.000 0.880 57 D CB 0.172 40.910 40.800 -0.103 0.000 1.182 57 D HN 0.271 nan 8.370 nan 0.000 0.451 58 Y N 1.534 121.788 120.300 -0.077 0.000 2.817 58 Y HA 0.183 4.730 4.550 -0.006 0.000 0.339 58 Y C 0.779 176.612 175.900 -0.111 0.000 1.281 58 Y CA -0.934 57.100 58.100 -0.109 0.000 1.564 58 Y CB -0.703 37.671 38.460 -0.144 0.000 1.628 58 Y HN 0.181 nan 8.280 nan 0.000 0.489 59 T N -1.418 113.143 114.554 0.012 0.000 2.908 59 T HA 0.045 4.391 4.350 -0.006 0.000 0.325 59 T C 1.666 176.354 174.700 -0.020 0.000 1.092 59 T CA 0.109 62.203 62.100 -0.009 0.000 1.125 59 T CB 1.066 69.920 68.868 -0.023 0.000 1.016 59 T HN 0.695 nan 8.240 nan 0.000 0.550 60 A N 1.773 124.580 122.820 -0.021 0.000 2.054 60 A HA -0.263 4.053 4.320 -0.006 0.000 0.223 60 A C 1.961 179.529 177.584 -0.027 0.000 1.169 60 A CA 2.380 54.402 52.037 -0.026 0.000 0.655 60 A CB -1.120 17.874 19.000 -0.011 0.000 0.812 60 A HN 1.055 nan 8.150 nan 0.000 0.462 61 D N -1.472 118.916 120.400 -0.021 0.000 2.085 61 D HA -0.109 4.527 4.640 -0.006 0.000 0.199 61 D C 1.525 177.811 176.300 -0.023 0.000 0.981 61 D CA 1.793 55.783 54.000 -0.016 0.000 0.834 61 D CB -1.163 39.629 40.800 -0.013 0.000 0.992 61 D HN 0.258 nan 8.370 nan 0.000 0.457 62 T N -0.025 114.512 114.554 -0.029 0.000 3.051 62 T HA -0.005 4.341 4.350 -0.006 0.000 0.269 62 T C 1.642 176.297 174.700 -0.074 0.000 1.127 62 T CA 0.367 62.448 62.100 -0.032 0.000 1.107 62 T CB -0.215 68.644 68.868 -0.014 0.000 0.898 62 T HN 0.011 nan 8.240 nan 0.000 0.517 63 L N 0.951 122.102 121.223 -0.121 0.000 1.976 63 L HA -0.060 4.276 4.340 -0.006 0.000 0.209 63 L C 2.842 179.693 176.870 -0.032 0.000 1.071 63 L CA 1.691 56.376 54.840 -0.257 0.000 0.746 63 L CB -0.773 41.114 42.059 -0.286 0.000 0.890 63 L HN 0.114 nan 8.230 nan 0.000 0.432 64 Q N -0.597 119.221 119.800 0.030 0.000 2.079 64 Q HA -0.128 4.208 4.340 -0.006 0.000 0.200 64 Q C 2.280 178.312 176.000 0.052 0.000 0.974 64 Q CA 1.522 57.372 55.803 0.079 0.000 0.840 64 Q CB -0.239 28.532 28.738 0.054 0.000 0.898 64 Q HN 0.509 nan 8.270 nan 0.000 0.430 65 A N 0.720 123.550 122.820 0.018 0.000 2.009 65 A HA -0.223 4.093 4.320 -0.006 0.000 0.222 65 A C 2.016 179.611 177.584 0.018 0.000 1.175 65 A CA 1.818 53.861 52.037 0.011 0.000 0.651 65 A CB -0.532 18.466 19.000 -0.004 0.000 0.815 65 A HN 0.416 nan 8.150 nan 0.000 0.459 66 L N -2.056 119.183 121.223 0.027 0.000 2.316 66 L HA 0.417 4.753 4.340 -0.006 0.000 0.207 66 L C 2.494 179.454 176.870 0.150 0.000 1.070 66 L CA 1.525 56.399 54.840 0.056 0.000 0.820 66 L CB -0.587 41.481 42.059 0.016 0.000 0.992 66 L HN 0.269 nan 8.230 nan 0.000 0.466 67 A N 0.983 123.945 122.820 0.238 0.000 1.848 67 A HA -0.347 3.969 4.320 -0.006 0.000 0.217 67 A C 2.036 179.675 177.584 0.092 0.000 1.220 67 A CA 2.446 54.630 52.037 0.246 0.000 0.645 67 A CB -1.525 17.645 19.000 0.283 0.000 0.842 67 A HN 0.721 nan 8.150 nan 0.000 0.451 68 D N 0.386 120.826 120.400 0.066 0.000 2.254 68 D HA -0.195 4.441 4.640 -0.006 0.000 0.201 68 D C 1.730 178.043 176.300 0.022 0.000 0.998 68 D CA 1.779 55.798 54.000 0.032 0.000 0.885 68 D CB -0.496 40.320 40.800 0.027 0.000 0.915 68 D HN 0.471 nan 8.370 nan 0.000 0.460 69 A N 0.335 123.172 122.820 0.029 0.000 2.067 69 A HA 0.263 4.579 4.320 -0.006 0.000 0.219 69 A C 2.011 179.600 177.584 0.007 0.000 1.158 69 A CA 1.750 53.796 52.037 0.015 0.000 0.661 69 A CB -0.469 18.542 19.000 0.019 0.000 0.801 69 A HN 0.816 nan 8.150 nan 0.000 0.452 70 G N -2.503 106.302 108.800 0.009 0.000 2.157 70 G HA2 0.096 4.053 3.960 -0.006 0.000 0.118 70 G HA3 0.096 4.053 3.960 -0.006 0.000 0.118 70 G C -0.344 174.545 174.900 -0.018 0.000 1.032 70 G CA -0.163 44.932 45.100 -0.008 0.000 0.697 70 G HN 0.957 nan 8.290 nan 0.000 0.495 71 V N 0.282 120.187 119.914 -0.015 0.000 2.760 71 V HA 0.733 4.849 4.120 -0.006 0.000 0.309 71 V C 0.661 176.632 176.094 -0.205 0.000 1.077 71 V CA 0.155 62.430 62.300 -0.041 0.000 0.910 71 V CB 2.013 33.869 31.823 0.056 0.000 1.008 71 V HN 0.496 nan 8.190 nan 0.000 0.424 72 T N -0.073 114.264 114.554 -0.361 0.000 3.043 72 T HA 0.278 4.624 4.350 -0.006 0.000 0.272 72 T C 0.297 174.778 174.700 -0.365 0.000 0.990 72 T CA -0.300 61.270 62.100 -0.883 0.000 0.897 72 T CB 0.053 68.465 68.868 -0.760 0.000 1.111 72 T HN 0.448 nan 8.240 nan 0.000 0.529 73 K N 2.352 122.683 120.400 -0.115 0.000 2.257 73 K HA 0.539 4.855 4.320 -0.006 0.000 0.270 73 K C -0.919 175.726 176.600 0.075 0.000 1.098 73 K CA -0.135 56.148 56.287 -0.006 0.000 0.943 73 K CB 0.781 33.272 32.500 -0.015 0.000 1.316 73 K HN 0.287 nan 8.250 nan 0.000 0.447 74 M N 1.538 121.205 119.600 0.111 0.000 2.326 74 M HA 0.331 4.807 4.480 -0.006 0.000 0.292 74 M C -1.583 174.735 176.300 0.029 0.000 1.081 74 M CA -0.311 55.036 55.300 0.078 0.000 0.919 74 M CB 2.089 34.732 32.600 0.071 0.000 1.634 74 M HN 0.297 nan 8.290 nan 0.000 0.451 75 S N 4.504 120.215 115.700 0.018 0.000 2.571 75 S HA 0.570 5.037 4.470 -0.006 0.000 0.284 75 S C -0.909 173.717 174.600 0.043 0.000 1.128 75 S CA -0.789 57.425 58.200 0.022 0.000 0.970 75 S CB 1.803 65.021 63.200 0.030 0.000 1.039 75 S HN 0.637 nan 8.310 nan 0.000 0.485 76 L N 2.516 123.770 121.223 0.050 0.000 2.464 76 L HA 0.400 4.737 4.340 -0.006 0.000 0.264 76 L C 1.511 178.439 176.870 0.098 0.000 1.199 76 L CA 0.399 55.307 54.840 0.114 0.000 0.818 76 L CB 0.345 42.487 42.059 0.138 0.000 1.102 76 L HN 0.763 nan 8.230 nan 0.000 0.473 77 R N 0.752 121.316 120.500 0.107 0.000 2.290 77 R HA 0.060 4.396 4.340 -0.006 0.000 0.197 77 R C 0.360 176.565 176.300 -0.159 0.000 0.913 77 R CA 0.006 56.075 56.100 -0.052 0.000 1.040 77 R CB 0.221 30.450 30.300 -0.118 0.000 0.992 77 R HN 0.754 nan 8.270 nan 0.000 0.500 78 N N -1.141 117.515 118.700 -0.074 0.000 2.483 78 N HA -0.028 4.708 4.740 -0.006 0.000 0.285 78 N C 0.852 176.439 175.510 0.129 0.000 1.210 78 N CA -0.279 52.772 53.050 0.001 0.000 0.931 78 N CB 1.557 40.216 38.487 0.286 0.000 1.220 78 N HN -0.151 nan 8.380 nan 0.000 0.542 79 V N 0.251 120.251 119.914 0.145 0.000 2.490 79 V HA 0.051 4.167 4.120 -0.006 0.000 0.250 79 V C 1.118 177.265 176.094 0.088 0.000 1.061 79 V CA 1.813 64.153 62.300 0.066 0.000 1.064 79 V CB -1.035 30.836 31.823 0.079 0.000 0.670 79 V HN 0.766 nan 8.190 nan 0.000 0.461 80 G N -1.237 107.645 108.800 0.136 0.000 2.503 80 G HA2 0.421 4.377 3.960 -0.006 0.000 0.257 80 G HA3 0.421 4.377 3.960 -0.006 0.000 0.257 80 G C 0.385 175.351 174.900 0.110 0.000 1.214 80 G CA 0.381 45.552 45.100 0.119 0.000 0.839 80 G HN 1.026 nan 8.290 nan 0.000 0.559 81 V N -1.878 118.087 119.914 0.084 0.000 3.264 81 V HA 0.158 4.274 4.120 -0.006 0.000 0.262 81 V C 1.407 177.539 176.094 0.062 0.000 1.616 81 V CA 0.976 63.317 62.300 0.068 0.000 1.033 81 V CB 0.203 32.052 31.823 0.043 0.000 0.865 81 V HN 0.645 nan 8.190 nan 0.000 0.420 82 D N 2.638 123.070 120.400 0.054 0.000 2.371 82 D HA -0.134 4.502 4.640 -0.006 0.000 0.234 82 D C 1.228 177.555 176.300 0.044 0.000 1.049 82 D CA 1.225 55.249 54.000 0.041 0.000 0.907 82 D CB -0.579 40.240 40.800 0.032 0.000 0.891 82 D HN 0.696 nan 8.370 nan 0.000 0.531 83 N N 0.645 119.387 118.700 0.071 0.000 2.235 83 N HA 0.075 4.811 4.740 -0.006 0.000 0.209 83 N C -0.248 175.341 175.510 0.131 0.000 1.122 83 N CA -0.379 52.712 53.050 0.069 0.000 0.845 83 N CB -0.283 38.228 38.487 0.039 0.000 1.004 83 N HN 0.359 nan 8.380 nan 0.000 0.499 84 I N -2.534 118.110 120.570 0.123 0.000 2.603 84 I HA 0.418 4.584 4.170 -0.006 0.000 0.300 84 I C -0.333 175.804 176.117 0.033 0.000 1.017 84 I CA -1.421 59.947 61.300 0.113 0.000 1.098 84 I CB 1.122 39.139 38.000 0.028 0.000 1.279 84 I HN -0.268 nan 8.210 nan 0.000 0.437 85 D N 3.742 124.146 120.400 0.006 0.000 2.398 85 D HA 0.112 4.748 4.640 -0.006 0.000 0.250 85 D C 0.873 177.164 176.300 -0.015 0.000 1.287 85 D CA 0.110 54.105 54.000 -0.008 0.000 0.992 85 D CB 0.600 41.391 40.800 -0.015 0.000 1.071 85 D HN 0.599 nan 8.370 nan 0.000 0.514 86 M N 2.367 121.967 119.600 -0.001 0.000 2.175 86 M HA -0.065 4.411 4.480 -0.006 0.000 0.264 86 M C 1.299 177.606 176.300 0.012 0.000 1.063 86 M CA 1.462 56.765 55.300 0.005 0.000 1.119 86 M CB -0.214 32.392 32.600 0.009 0.000 1.377 86 M HN 0.386 nan 8.290 nan 0.000 0.415 87 D N -0.798 119.608 120.400 0.010 0.000 2.103 87 D HA -0.124 4.512 4.640 -0.006 0.000 0.199 87 D C 1.815 178.126 176.300 0.018 0.000 0.978 87 D CA 0.981 54.989 54.000 0.013 0.000 0.829 87 D CB 0.154 40.959 40.800 0.009 0.000 0.981 87 D HN -0.017 nan 8.370 nan 0.000 0.464 88 K N 0.238 120.646 120.400 0.014 0.000 2.288 88 K HA 0.104 4.420 4.320 -0.006 0.000 0.201 88 K C 1.741 178.367 176.600 0.043 0.000 1.048 88 K CA 0.497 56.798 56.287 0.022 0.000 0.956 88 K CB -0.244 32.262 32.500 0.010 0.000 0.746 88 K HN 0.127 nan 8.250 nan 0.000 0.461 89 A N 0.940 123.780 122.820 0.033 0.000 1.933 89 A HA -0.177 4.140 4.320 -0.006 0.000 0.218 89 A C 2.101 179.767 177.584 0.137 0.000 1.175 89 A CA 1.852 53.930 52.037 0.069 0.000 0.628 89 A CB -0.179 18.832 19.000 0.019 0.000 0.814 89 A HN 0.131 nan 8.150 nan 0.000 0.444 90 K N -0.170 120.277 120.400 0.079 0.000 2.242 90 K HA 0.105 4.421 4.320 -0.006 0.000 0.200 90 K C 1.623 178.254 176.600 0.053 0.000 1.050 90 K CA 1.146 57.470 56.287 0.063 0.000 0.981 90 K CB -0.269 32.253 32.500 0.038 0.000 0.795 90 K HN 0.349 nan 8.250 nan 0.000 0.477 91 E N 0.048 120.278 120.200 0.050 0.000 2.171 91 E HA -0.140 4.206 4.350 -0.006 0.000 0.197 91 E C 1.411 178.043 176.600 0.053 0.000 0.997 91 E CA 1.350 57.774 56.400 0.041 0.000 0.810 91 E CB -0.067 29.655 29.700 0.036 0.000 0.738 91 E HN 0.220 nan 8.360 nan 0.000 0.467 92 L N -1.835 119.443 121.223 0.092 0.000 2.529 92 L HA 0.207 4.543 4.340 -0.006 0.000 0.223 92 L C 1.397 178.312 176.870 0.074 0.000 1.113 92 L CA 0.629 55.544 54.840 0.125 0.000 0.861 92 L CB 0.448 42.684 42.059 0.295 0.000 1.012 92 L HN 0.327 nan 8.230 nan 0.000 0.461 93 G N -0.653 108.184 108.800 0.062 0.000 2.148 93 G HA2 -0.347 3.609 3.960 -0.006 0.000 0.254 93 G HA3 -0.347 3.609 3.960 -0.006 0.000 0.254 93 G C 0.282 175.167 174.900 -0.025 0.000 0.981 93 G CA -0.273 44.829 45.100 0.003 0.000 0.670 93 G HN 0.139 nan 8.290 nan 0.000 0.528 94 F N 1.765 121.701 119.950 -0.023 0.000 2.571 94 F HA 0.272 4.795 4.527 -0.006 0.000 0.384 94 F C 1.370 177.149 175.800 -0.035 0.000 1.058 94 F CA 0.702 58.682 58.000 -0.033 0.000 1.200 94 F CB 0.591 39.565 39.000 -0.044 0.000 1.077 94 F HN 0.199 nan 8.300 nan 0.000 0.558 95 Q N 5.834 125.688 119.800 0.090 0.000 2.377 95 Q HA 0.429 4.765 4.340 -0.006 0.000 0.249 95 Q C -0.442 175.620 176.000 0.104 0.000 1.005 95 Q CA -0.154 55.687 55.803 0.064 0.000 0.912 95 Q CB 1.279 30.011 28.738 -0.010 0.000 1.223 95 Q HN 0.576 nan 8.270 nan 0.000 0.459 96 I N 1.140 121.755 120.570 0.075 0.000 2.910 96 I HA 0.513 4.679 4.170 -0.006 0.000 0.310 96 I C -0.051 176.080 176.117 0.024 0.000 1.043 96 I CA -0.641 60.683 61.300 0.039 0.000 1.053 96 I CB 2.503 40.504 38.000 0.001 0.000 1.242 96 I HN 0.496 nan 8.210 nan 0.000 0.452 97 T N 1.642 116.207 114.554 0.018 0.000 2.865 97 T HA 0.398 4.744 4.350 -0.006 0.000 0.294 97 T C -0.989 173.723 174.700 0.019 0.000 1.119 97 T CA -1.010 61.100 62.100 0.017 0.000 1.007 97 T CB 2.008 70.889 68.868 0.021 0.000 1.225 97 T HN 0.812 nan 8.240 nan 0.000 0.515 98 N N -1.486 117.223 118.700 0.015 0.000 2.265 98 N HA 0.618 5.354 4.740 -0.006 0.000 0.300 98 N C -1.645 173.866 175.510 0.002 0.000 1.148 98 N CA -0.938 52.123 53.050 0.018 0.000 0.772 98 N CB 2.081 40.579 38.487 0.018 0.000 1.434 98 N HN 0.299 nan 8.380 nan 0.000 0.481 99 V N 2.882 122.793 119.914 -0.005 0.000 2.220 99 V HA 0.316 4.432 4.120 -0.006 0.000 0.265 99 V C -1.376 174.625 176.094 -0.155 0.000 1.078 99 V CA -1.476 60.800 62.300 -0.041 0.000 0.872 99 V CB 0.941 32.768 31.823 0.007 0.000 1.121 99 V HN 0.774 nan 8.190 nan 0.000 0.460 100 P HA 0.009 nan 4.420 nan 0.000 0.233 100 P C 0.250 177.366 177.300 -0.307 0.000 1.167 100 P CA 0.768 63.756 63.100 -0.187 0.000 0.770 100 P CB 0.804 32.460 31.700 -0.074 0.000 0.837 101 V N 1.237 120.918 119.914 -0.387 0.000 2.555 101 V HA 0.194 4.310 4.120 -0.006 0.000 0.283 101 V C -1.298 174.587 176.094 -0.348 0.000 1.020 101 V CA -0.739 61.359 62.300 -0.336 0.000 0.883 101 V CB 1.173 32.967 31.823 -0.048 0.000 1.030 101 V HN -0.065 nan 8.190 nan 0.000 0.448 102 Y N 2.233 122.558 120.300 0.043 0.000 2.356 102 Y HA 0.673 5.219 4.550 -0.006 0.000 0.334 102 Y C 0.615 176.545 175.900 0.050 0.000 0.958 102 Y CA -1.472 56.655 58.100 0.044 0.000 1.196 102 Y CB 1.359 39.838 38.460 0.032 0.000 1.137 102 Y HN 0.677 nan 8.280 nan 0.000 0.485 103 S N 4.328 120.129 115.700 0.168 0.000 4.049 103 S HA -0.135 4.332 4.470 -0.006 0.000 0.368 103 S C -1.459 173.135 174.600 -0.010 0.000 0.773 103 S CA -0.100 58.116 58.200 0.026 0.000 1.294 103 S CB 0.206 63.370 63.200 -0.060 0.000 1.880 103 S HN 0.707 nan 8.310 nan 0.000 0.482 104 P HA -0.041 nan 4.420 nan 0.000 0.233 104 P C 1.363 178.604 177.300 -0.099 0.000 1.167 104 P CA 0.504 63.478 63.100 -0.211 0.000 0.770 104 P CB 0.017 31.447 31.700 -0.450 0.000 0.837 105 N N 0.865 119.511 118.700 -0.090 0.000 2.058 105 N HA -0.115 4.621 4.740 -0.006 0.000 0.191 105 N C 1.910 177.406 175.510 -0.024 0.000 1.037 105 N CA 1.640 54.647 53.050 -0.071 0.000 0.848 105 N CB -0.641 37.755 38.487 -0.152 0.000 1.021 105 N HN 0.060 nan 8.380 nan 0.000 0.422 106 A N 1.188 123.989 122.820 -0.031 0.000 2.032 106 A HA -0.118 4.198 4.320 -0.006 0.000 0.221 106 A C 2.201 179.826 177.584 0.067 0.000 1.165 106 A CA 1.044 53.087 52.037 0.009 0.000 0.645 106 A CB -0.533 18.464 19.000 -0.004 0.000 0.807 106 A HN 0.272 nan 8.150 nan 0.000 0.453 107 I N -1.124 119.491 120.570 0.076 0.000 2.494 107 I HA -0.096 4.071 4.170 -0.006 0.000 0.250 107 I C 2.920 179.133 176.117 0.160 0.000 1.112 107 I CA 0.744 62.114 61.300 0.118 0.000 1.438 107 I CB -0.440 37.623 38.000 0.104 0.000 1.111 107 I HN 0.302 nan 8.210 nan 0.000 0.431 108 A N 0.766 123.667 122.820 0.135 0.000 1.908 108 A HA -0.262 4.054 4.320 -0.006 0.000 0.218 108 A C 2.205 179.931 177.584 0.238 0.000 1.181 108 A CA 1.961 54.120 52.037 0.203 0.000 0.627 108 A CB -0.640 18.436 19.000 0.127 0.000 0.818 108 A HN 0.411 nan 8.150 nan 0.000 0.445 109 E N -1.391 118.891 120.200 0.137 0.000 2.012 109 E HA -0.268 4.078 4.350 -0.006 0.000 0.197 109 E C 1.935 178.608 176.600 0.122 0.000 1.007 109 E CA 1.514 57.977 56.400 0.105 0.000 0.816 109 E CB -0.297 29.439 29.700 0.059 0.000 0.762 109 E HN 0.798 nan 8.360 nan 0.000 0.451 110 H N -0.560 118.538 119.070 0.047 0.000 2.466 110 H HA -0.151 4.401 4.556 -0.007 0.000 0.297 110 H C 1.487 176.839 175.328 0.039 0.000 1.113 110 H CA 1.712 57.774 56.048 0.022 0.000 1.273 110 H CB 0.023 29.777 29.762 -0.013 0.000 1.371 110 H HN 0.213 nan 8.280 nan 0.000 0.528 111 A N -0.122 122.742 122.820 0.073 0.000 1.984 111 A HA 0.238 4.554 4.320 -0.006 0.000 0.214 111 A C 2.530 180.190 177.584 0.126 0.000 1.173 111 A CA 0.792 52.857 52.037 0.045 0.000 0.673 111 A CB -0.843 18.190 19.000 0.056 0.000 0.830 111 A HN 0.539 nan 8.150 nan 0.000 0.453 112 A N 0.548 123.507 122.820 0.231 0.000 1.865 112 A HA -0.111 4.206 4.320 -0.006 0.000 0.217 112 A C 2.093 179.635 177.584 -0.070 0.000 1.191 112 A CA 1.637 53.743 52.037 0.114 0.000 0.623 112 A CB -0.623 18.384 19.000 0.011 0.000 0.826 112 A HN 0.467 nan 8.150 nan 0.000 0.444 113 I N -0.717 119.806 120.570 -0.080 0.000 2.202 113 I HA -0.232 3.934 4.170 -0.006 0.000 0.242 113 I C 2.689 178.710 176.117 -0.159 0.000 1.091 113 I CA 1.150 62.381 61.300 -0.115 0.000 1.368 113 I CB -0.542 37.392 38.000 -0.110 0.000 1.058 113 I HN 0.345 nan 8.210 nan 0.000 0.410 114 Q N 0.873 120.532 119.800 -0.235 0.000 2.079 114 Q HA -0.119 4.217 4.340 -0.006 0.000 0.200 114 Q C 2.427 178.350 176.000 -0.127 0.000 0.974 114 Q CA 1.802 57.473 55.803 -0.219 0.000 0.840 114 Q CB -0.661 27.890 28.738 -0.310 0.000 0.898 114 Q HN 0.532 nan 8.270 nan 0.000 0.430 115 A N 1.325 124.097 122.820 -0.079 0.000 1.851 115 A HA -0.149 4.167 4.320 -0.006 0.000 0.216 115 A C 2.353 179.900 177.584 -0.062 0.000 1.195 115 A CA 2.419 54.441 52.037 -0.027 0.000 0.622 115 A CB -0.959 18.074 19.000 0.054 0.000 0.831 115 A HN 0.378 nan 8.150 nan 0.000 0.444 116 A N -0.470 122.278 122.820 -0.120 0.000 1.972 116 A HA -0.170 4.146 4.320 -0.006 0.000 0.219 116 A C 2.214 179.743 177.584 -0.093 0.000 1.169 116 A CA 1.572 53.511 52.037 -0.163 0.000 0.635 116 A CB -0.467 18.358 19.000 -0.292 0.000 0.810 116 A HN 0.580 nan 8.150 nan 0.000 0.446 117 R N -0.799 119.650 120.500 -0.085 0.000 2.115 117 R HA -0.038 4.298 4.340 -0.006 0.000 0.230 117 R C 1.859 178.118 176.300 -0.068 0.000 1.111 117 R CA 1.296 57.356 56.100 -0.067 0.000 0.976 117 R CB -0.370 29.883 30.300 -0.078 0.000 0.870 117 R HN 0.410 nan 8.270 nan 0.000 0.445 118 V N 1.184 121.050 119.914 -0.081 0.000 2.488 118 V HA -0.144 3.972 4.120 -0.006 0.000 0.246 118 V C 2.141 178.180 176.094 -0.092 0.000 1.046 118 V CA 1.335 63.561 62.300 -0.123 0.000 1.053 118 V CB -0.292 31.455 31.823 -0.126 0.000 0.679 118 V HN 0.237 nan 8.190 nan 0.000 0.458 119 L N -0.441 120.798 121.223 0.027 0.000 2.093 119 L HA -0.121 4.215 4.340 -0.006 0.000 0.208 119 L C 2.694 179.656 176.870 0.153 0.000 1.085 119 L CA 1.281 56.224 54.840 0.172 0.000 0.755 119 L CB -0.533 41.593 42.059 0.110 0.000 0.904 119 L HN 0.206 nan 8.230 nan 0.000 0.435 120 R N 0.431 120.965 120.500 0.057 0.000 2.115 120 R HA -0.079 4.257 4.340 -0.006 0.000 0.230 120 R C 0.690 177.022 176.300 0.054 0.000 1.111 120 R CA 0.901 57.031 56.100 0.050 0.000 0.976 120 R CB -0.069 30.243 30.300 0.019 0.000 0.870 120 R HN 0.348 nan 8.270 nan 0.000 0.445 121 Q N -0.760 119.049 119.800 0.015 0.000 2.498 121 Q HA -0.204 4.132 4.340 -0.006 0.000 0.270 121 Q C -0.125 175.870 176.000 -0.009 0.000 0.936 121 Q CA 0.642 56.440 55.803 -0.009 0.000 1.078 121 Q CB -1.536 27.230 28.738 0.046 0.000 1.322 121 Q HN 0.348 nan 8.270 nan 0.000 0.582 122 D N 0.859 121.250 120.400 -0.015 0.000 2.203 122 D HA -0.163 4.473 4.640 -0.006 0.000 0.199 122 D C 1.657 177.946 176.300 -0.018 0.000 0.997 122 D CA 1.523 55.516 54.000 -0.012 0.000 0.863 122 D CB 0.104 40.892 40.800 -0.019 0.000 0.928 122 D HN 0.403 nan 8.370 nan 0.000 0.458 123 K N 0.234 120.613 120.400 -0.035 0.000 2.243 123 K HA 0.014 4.331 4.320 -0.006 0.000 0.201 123 K C 2.082 178.668 176.600 -0.024 0.000 1.051 123 K CA 0.263 56.529 56.287 -0.035 0.000 0.970 123 K CB 0.344 32.814 32.500 -0.051 0.000 0.755 123 K HN -0.023 nan 8.250 nan 0.000 0.465 124 R N -0.066 120.421 120.500 -0.021 0.000 2.062 124 R HA -0.073 4.263 4.340 -0.006 0.000 0.229 124 R C 2.255 178.560 176.300 0.008 0.000 1.128 124 R CA 1.258 57.353 56.100 -0.008 0.000 0.960 124 R CB -0.288 30.012 30.300 -0.001 0.000 0.855 124 R HN 0.164 nan 8.270 nan 0.000 0.432 125 M N 1.659 121.270 119.600 0.018 0.000 2.108 125 M HA -0.149 4.327 4.480 -0.006 0.000 0.261 125 M C 1.036 177.349 176.300 0.022 0.000 1.066 125 M CA 1.743 57.063 55.300 0.033 0.000 1.107 125 M CB -0.383 32.242 32.600 0.043 0.000 1.356 125 M HN -0.021 nan 8.290 nan 0.000 0.406 126 D N -0.510 119.896 120.400 0.009 0.000 2.264 126 D HA -0.150 4.486 4.640 -0.006 0.000 0.208 126 D C 1.892 178.193 176.300 0.001 0.000 0.966 126 D CA 0.860 54.863 54.000 0.004 0.000 0.864 126 D CB -0.230 40.568 40.800 -0.004 0.000 0.933 126 D HN 0.604 nan 8.370 nan 0.000 0.499 127 E N 1.103 121.302 120.200 -0.002 0.000 2.046 127 E HA -0.117 4.229 4.350 -0.006 0.000 0.190 127 E C 1.780 178.380 176.600 -0.001 0.000 0.982 127 E CA 0.569 56.966 56.400 -0.005 0.000 0.800 127 E CB 0.249 29.943 29.700 -0.010 0.000 0.756 127 E HN 0.110 nan 8.360 nan 0.000 0.449 128 K N -0.029 120.374 120.400 0.005 0.000 2.113 128 K HA -0.187 4.129 4.320 -0.006 0.000 0.208 128 K C 2.124 178.728 176.600 0.007 0.000 1.047 128 K CA 1.276 57.567 56.287 0.006 0.000 0.928 128 K CB -0.138 32.370 32.500 0.013 0.000 0.716 128 K HN 0.202 nan 8.250 nan 0.000 0.446 129 M N 0.315 119.923 119.600 0.012 0.000 2.077 129 M HA -0.081 4.395 4.480 -0.006 0.000 0.261 129 M C 2.459 178.763 176.300 0.007 0.000 1.070 129 M CA 1.483 56.792 55.300 0.014 0.000 1.125 129 M CB -1.423 31.187 32.600 0.017 0.000 1.339 129 M HN 0.136 nan 8.290 nan 0.000 0.409 130 A N 0.140 122.961 122.820 0.003 0.000 1.948 130 A HA -0.200 4.117 4.320 -0.006 0.000 0.220 130 A C 2.188 179.771 177.584 -0.001 0.000 1.177 130 A CA 1.750 53.786 52.037 -0.000 0.000 0.636 130 A CB -0.639 18.359 19.000 -0.004 0.000 0.815 130 A HN 0.552 nan 8.150 nan 0.000 0.449 131 K N -2.350 118.049 120.400 -0.002 0.000 2.459 131 K HA 0.095 4.411 4.320 -0.006 0.000 0.193 131 K C 0.254 176.852 176.600 -0.003 0.000 1.030 131 K CA 0.305 56.589 56.287 -0.004 0.000 1.026 131 K CB 0.256 32.752 32.500 -0.006 0.000 0.809 131 K HN 0.213 nan 8.250 nan 0.000 0.504 132 R N 1.141 121.641 120.500 -0.000 0.000 3.654 132 R HA -0.123 4.213 4.340 -0.006 0.000 0.302 132 R C -0.792 175.507 176.300 -0.003 0.000 1.166 132 R CA 0.591 56.691 56.100 0.000 0.000 0.810 132 R CB -2.236 28.063 30.300 -0.001 0.000 1.323 132 R HN 0.186 nan 8.270 nan 0.000 0.478 133 D N 0.544 120.942 120.400 -0.004 0.000 2.943 133 D HA 0.108 4.744 4.640 -0.006 0.000 0.249 133 D C 0.196 176.492 176.300 -0.006 0.000 1.231 133 D CA -0.409 53.584 54.000 -0.011 0.000 0.979 133 D CB 0.125 40.918 40.800 -0.012 0.000 1.053 133 D HN 0.106 nan 8.370 nan 0.000 0.504 134 L N 2.040 123.263 121.223 0.001 0.000 3.694 134 L HA -0.019 4.317 4.340 -0.006 0.000 0.273 134 L C 1.142 178.018 176.870 0.010 0.000 1.258 134 L CA 0.728 55.579 54.840 0.019 0.000 0.993 134 L CB -1.577 40.498 42.059 0.026 0.000 1.392 134 L HN 0.251 nan 8.230 nan 0.000 0.406 135 R N -1.603 118.873 120.500 -0.040 0.000 2.832 135 R HA 0.415 4.751 4.340 -0.006 0.000 0.271 135 R C 0.250 176.492 176.300 -0.097 0.000 0.996 135 R CA -0.822 55.176 56.100 -0.171 0.000 0.977 135 R CB 0.680 30.800 30.300 -0.299 0.000 1.168 135 R HN 0.223 nan 8.270 nan 0.000 0.482 136 W N -0.548 120.756 121.300 0.006 0.000 3.211 136 W HA 0.406 5.066 4.660 -0.001 0.000 0.292 136 W C -0.354 176.171 176.519 0.011 0.000 1.268 136 W CA -0.470 56.880 57.345 0.009 0.000 1.702 136 W CB -0.066 29.400 29.460 0.010 0.000 1.092 136 W HN 0.500 nan 8.180 nan 0.000 0.643 137 A N 3.640 126.431 122.820 -0.048 0.000 2.309 137 A HA 0.512 4.828 4.320 -0.006 0.000 0.298 137 A C -1.710 175.870 177.584 -0.006 0.000 1.165 137 A CA -1.081 50.968 52.037 0.020 0.000 0.821 137 A CB 0.646 19.550 19.000 -0.160 0.000 1.102 137 A HN -0.010 nan 8.150 nan 0.000 0.500 138 P HA 0.141 nan 4.420 nan 0.000 0.288 138 P C -0.066 177.299 177.300 0.109 0.000 1.682 138 P CA -0.030 63.124 63.100 0.090 0.000 1.270 138 P CB 0.100 31.834 31.700 0.056 0.000 1.596 139 T N 1.316 115.938 114.554 0.113 0.000 4.456 139 T HA 0.049 4.396 4.350 -0.006 0.000 0.241 139 T C 0.857 175.633 174.700 0.127 0.000 0.793 139 T CA 0.321 62.487 62.100 0.110 0.000 0.924 139 T CB -1.154 67.776 68.868 0.104 0.000 1.362 139 T HN 0.243 nan 8.240 nan 0.000 0.754 140 I N 1.382 122.029 120.570 0.127 0.000 2.779 140 I HA 0.427 4.593 4.170 -0.006 0.000 0.285 140 I C 0.963 177.143 176.117 0.106 0.000 1.134 140 I CA -0.123 61.243 61.300 0.110 0.000 1.398 140 I CB 0.644 38.702 38.000 0.095 0.000 1.404 140 I HN 0.368 nan 8.210 nan 0.000 0.587 141 G N 6.040 114.889 108.800 0.082 0.000 2.454 141 G HA2 0.517 4.473 3.960 -0.006 0.000 0.329 141 G HA3 0.517 4.473 3.960 -0.006 0.000 0.329 141 G C -0.922 174.022 174.900 0.074 0.000 1.177 141 G CA -0.788 44.369 45.100 0.095 0.000 0.951 141 G HN 0.566 nan 8.290 nan 0.000 0.485 142 R N 0.629 121.185 120.500 0.093 0.000 2.457 142 R HA 0.278 4.614 4.340 -0.006 0.000 0.284 142 R C -0.476 175.851 176.300 0.045 0.000 1.024 142 R CA -0.439 55.692 56.100 0.052 0.000 1.025 142 R CB 1.817 32.151 30.300 0.057 0.000 1.063 142 R HN 0.561 nan 8.270 nan 0.000 0.493 143 E N 1.027 121.245 120.200 0.031 0.000 2.266 143 E HA 0.059 4.405 4.350 -0.006 0.000 0.277 143 E C 1.148 177.766 176.600 0.030 0.000 1.018 143 E CA -0.420 56.003 56.400 0.039 0.000 0.840 143 E CB 1.649 31.376 29.700 0.045 0.000 1.082 143 E HN 0.291 nan 8.360 nan 0.000 0.395 144 V N 3.522 123.445 119.914 0.015 0.000 2.231 144 V HA -0.309 3.807 4.120 -0.006 0.000 0.248 144 V C 2.325 178.445 176.094 0.045 0.000 1.054 144 V CA 1.888 64.159 62.300 -0.049 0.000 1.015 144 V CB -0.618 31.031 31.823 -0.289 0.000 0.638 144 V HN 0.761 nan 8.190 nan 0.000 0.444 145 R N 0.538 121.116 120.500 0.131 0.000 2.438 145 R HA -0.213 4.123 4.340 -0.006 0.000 0.227 145 R C 0.536 176.870 176.300 0.057 0.000 1.153 145 R CA 1.803 57.968 56.100 0.107 0.000 1.059 145 R CB -0.610 29.755 30.300 0.109 0.000 0.831 145 R HN 0.543 nan 8.270 nan 0.000 0.487 146 D N -0.398 120.026 120.400 0.040 0.000 2.479 146 D HA 0.139 4.775 4.640 -0.006 0.000 0.218 146 D C -0.185 176.126 176.300 0.018 0.000 1.177 146 D CA -0.087 53.928 54.000 0.024 0.000 0.830 146 D CB 0.608 41.417 40.800 0.015 0.000 1.014 146 D HN 0.109 nan 8.370 nan 0.000 0.503 147 Q N -0.619 119.193 119.800 0.021 0.000 2.427 147 Q HA 0.610 4.946 4.340 -0.006 0.000 0.232 147 Q C -0.736 175.283 176.000 0.032 0.000 1.018 147 Q CA -0.740 55.076 55.803 0.022 0.000 0.965 147 Q CB 2.140 30.892 28.738 0.024 0.000 1.232 147 Q HN -0.199 nan 8.270 nan 0.000 0.510 148 V N 1.214 121.153 119.914 0.042 0.000 2.340 148 V HA 0.312 4.429 4.120 -0.006 0.000 0.277 148 V C -1.019 175.120 176.094 0.076 0.000 1.017 148 V CA -0.706 61.627 62.300 0.055 0.000 0.820 148 V CB 1.476 33.331 31.823 0.054 0.000 1.028 148 V HN 0.466 nan 8.190 nan 0.000 0.436 149 V N 4.322 124.285 119.914 0.081 0.000 2.427 149 V HA 0.530 4.646 4.120 -0.006 0.000 0.268 149 V C 1.032 177.218 176.094 0.154 0.000 1.046 149 V CA 0.167 62.543 62.300 0.126 0.000 0.970 149 V CB 1.304 33.189 31.823 0.102 0.000 1.001 149 V HN 0.861 nan 8.190 nan 0.000 0.476 150 G N 4.210 113.115 108.800 0.174 0.000 2.372 150 G HA2 0.583 4.539 3.960 -0.006 0.000 0.323 150 G HA3 0.583 4.539 3.960 -0.006 0.000 0.323 150 G C -0.813 174.216 174.900 0.214 0.000 1.152 150 G CA -0.418 44.789 45.100 0.177 0.000 0.906 150 G HN 0.593 nan 8.290 nan 0.000 0.460 151 V N 2.075 122.114 119.914 0.208 0.000 2.394 151 V HA 0.384 4.500 4.120 -0.006 0.000 0.282 151 V C -0.012 176.225 176.094 0.238 0.000 1.031 151 V CA -0.866 61.571 62.300 0.227 0.000 0.881 151 V CB 1.463 33.398 31.823 0.186 0.000 0.982 151 V HN 0.475 nan 8.190 nan 0.000 0.451 152 V N 4.134 124.198 119.914 0.251 0.000 2.311 152 V HA 0.868 4.984 4.120 -0.006 0.000 0.275 152 V C 0.653 176.908 176.094 0.268 0.000 1.022 152 V CA 0.372 62.842 62.300 0.283 0.000 0.830 152 V CB 0.409 32.370 31.823 0.231 0.000 1.012 152 V HN 1.388 nan 8.190 nan 0.000 0.452 153 G N 3.329 112.298 108.800 0.281 0.000 3.055 153 G HA2 -0.044 3.912 3.960 -0.006 0.000 0.685 153 G HA3 -0.044 3.912 3.960 -0.006 0.000 0.685 153 G C -0.298 174.720 174.900 0.197 0.000 1.212 153 G CA -0.434 44.802 45.100 0.228 0.000 0.822 153 G HN 0.549 nan 8.290 nan 0.000 0.610 154 T N 2.381 117.052 114.554 0.196 0.000 3.416 154 T HA 0.596 4.942 4.350 -0.006 0.000 0.245 154 T C 1.168 175.971 174.700 0.171 0.000 1.081 154 T CA 0.610 62.814 62.100 0.174 0.000 1.190 154 T CB 0.224 69.238 68.868 0.245 0.000 1.068 154 T HN 1.214 nan 8.240 nan 0.000 0.580 155 G N 0.234 109.131 108.800 0.162 0.000 2.543 155 G HA2 0.334 4.290 3.960 -0.006 0.000 0.267 155 G HA3 0.334 4.290 3.960 -0.006 0.000 0.267 155 G C 0.856 175.900 174.900 0.240 0.000 1.406 155 G CA -0.472 44.729 45.100 0.169 0.000 1.048 155 G HN 0.652 nan 8.290 nan 0.000 0.548 156 H N -1.002 118.113 119.070 0.075 0.000 2.287 156 H HA -0.168 4.384 4.556 -0.006 0.000 0.292 156 H C 2.276 177.627 175.328 0.038 0.000 1.068 156 H CA 1.448 57.529 56.048 0.055 0.000 1.192 156 H CB -0.457 29.339 29.762 0.058 0.000 1.360 156 H HN 0.255 nan 8.280 nan 0.000 0.516 157 I N 1.208 121.833 120.570 0.091 0.000 2.093 157 I HA -0.319 3.847 4.170 -0.006 0.000 0.239 157 I C 3.003 179.104 176.117 -0.026 0.000 1.026 157 I CA 1.799 63.078 61.300 -0.034 0.000 1.295 157 I CB -1.064 36.944 38.000 0.014 0.000 1.007 157 I HN 0.617 nan 8.210 nan 0.000 0.401 158 G N -0.509 108.261 108.800 -0.050 0.000 2.470 158 G HA2 -0.224 3.732 3.960 -0.006 0.000 0.220 158 G HA3 -0.224 3.732 3.960 -0.006 0.000 0.220 158 G C 1.550 176.411 174.900 -0.065 0.000 1.121 158 G CA 0.345 45.306 45.100 -0.231 0.000 0.766 158 G HN 0.494 nan 8.290 nan 0.000 0.553 159 Q N -0.420 119.378 119.800 -0.003 0.000 2.137 159 Q HA 0.016 4.352 4.340 -0.006 0.000 0.198 159 Q C 2.829 178.808 176.000 -0.035 0.000 0.960 159 Q CA 0.763 56.551 55.803 -0.025 0.000 0.847 159 Q CB -0.113 28.637 28.738 0.019 0.000 0.915 159 Q HN 0.378 nan 8.270 nan 0.000 0.448 160 V N 0.844 120.755 119.914 -0.005 0.000 2.255 160 V HA -0.280 3.836 4.120 -0.006 0.000 0.247 160 V C 1.959 178.037 176.094 -0.027 0.000 1.051 160 V CA 2.012 64.306 62.300 -0.011 0.000 1.018 160 V CB -0.626 31.199 31.823 0.003 0.000 0.641 160 V HN 0.360 nan 8.190 nan 0.000 0.445 161 F N -0.337 119.525 119.950 -0.147 0.000 2.184 161 F HA -0.294 4.229 4.527 -0.007 0.000 0.301 161 F C 2.211 177.937 175.800 -0.123 0.000 1.076 161 F CA 2.019 59.923 58.000 -0.159 0.000 1.295 161 F CB -0.203 38.602 39.000 -0.325 0.000 1.026 161 F HN 0.090 nan 8.300 nan 0.000 0.494 162 M N -0.650 118.864 119.600 -0.143 0.000 2.098 162 M HA -0.170 4.306 4.480 -0.006 0.000 0.262 162 M C 2.266 178.440 176.300 -0.210 0.000 1.072 162 M CA 1.586 56.760 55.300 -0.210 0.000 1.133 162 M CB -0.279 32.183 32.600 -0.231 0.000 1.344 162 M HN -0.130 nan 8.290 nan 0.000 0.414 163 R N 0.420 120.832 120.500 -0.146 0.000 2.096 163 R HA -0.043 4.293 4.340 -0.006 0.000 0.235 163 R C 1.779 178.024 176.300 -0.092 0.000 1.127 163 R CA 1.385 57.429 56.100 -0.094 0.000 0.968 163 R CB -0.857 29.409 30.300 -0.057 0.000 0.861 163 R HN 0.401 nan 8.270 nan 0.000 0.440 164 I N -0.187 120.304 120.570 -0.132 0.000 2.142 164 I HA -0.310 3.857 4.170 -0.006 0.000 0.240 164 I C 2.029 178.132 176.117 -0.022 0.000 1.078 164 I CA 1.288 62.540 61.300 -0.080 0.000 1.343 164 I CB -0.291 37.650 38.000 -0.098 0.000 1.046 164 I HN 0.129 nan 8.210 nan 0.000 0.405 165 M N -0.130 119.348 119.600 -0.204 0.000 2.229 165 M HA -0.155 4.321 4.480 -0.006 0.000 0.264 165 M C 2.155 178.450 176.300 -0.007 0.000 1.063 165 M CA 1.478 56.693 55.300 -0.141 0.000 1.114 165 M CB -0.959 31.400 32.600 -0.401 0.000 1.387 165 M HN 0.283 nan 8.290 nan 0.000 0.420 166 E N 0.384 120.557 120.200 -0.045 0.000 2.085 166 E HA -0.148 4.198 4.350 -0.006 0.000 0.194 166 E C 2.104 178.712 176.600 0.013 0.000 0.994 166 E CA 1.603 58.001 56.400 -0.003 0.000 0.801 166 E CB -0.315 29.378 29.700 -0.012 0.000 0.743 166 E HN 0.599 nan 8.360 nan 0.000 0.453 167 G N -0.075 108.725 108.800 -0.000 0.000 2.448 167 G HA2 -0.219 3.737 3.960 -0.006 0.000 0.219 167 G HA3 -0.219 3.737 3.960 -0.006 0.000 0.219 167 G C 1.217 176.056 174.900 -0.100 0.000 1.127 167 G CA 0.123 45.190 45.100 -0.054 0.000 0.766 167 G HN 0.148 nan 8.290 nan 0.000 0.552 168 F N 0.784 120.691 119.950 -0.071 0.000 2.661 168 F HA 0.271 4.795 4.527 -0.006 0.000 0.298 168 F C 1.969 177.745 175.800 -0.040 0.000 1.137 168 F CA 0.733 58.699 58.000 -0.056 0.000 1.454 168 F CB 0.328 39.289 39.000 -0.065 0.000 1.103 168 F HN 0.252 nan 8.300 nan 0.000 0.577 169 G N 0.646 109.499 108.800 0.087 0.000 2.248 169 G HA2 0.005 3.961 3.960 -0.006 0.000 0.252 169 G HA3 0.005 3.961 3.960 -0.006 0.000 0.252 169 G C 0.014 174.952 174.900 0.064 0.000 1.085 169 G CA -0.110 45.020 45.100 0.050 0.000 0.845 169 G HN 0.638 nan 8.290 nan 0.000 0.494 170 A N -0.714 122.147 122.820 0.068 0.000 2.284 170 A HA 0.932 5.248 4.320 -0.006 0.000 0.317 170 A C 0.322 177.933 177.584 0.044 0.000 1.120 170 A CA -0.260 51.806 52.037 0.049 0.000 0.900 170 A CB 1.022 20.044 19.000 0.036 0.000 1.319 170 A HN 0.898 nan 8.150 nan 0.000 0.494 171 K N 0.543 120.970 120.400 0.045 0.000 2.267 171 K HA 0.494 4.810 4.320 -0.006 0.000 0.282 171 K C -1.276 175.366 176.600 0.070 0.000 1.078 171 K CA 0.073 56.394 56.287 0.058 0.000 0.903 171 K CB 0.338 32.869 32.500 0.051 0.000 1.111 171 K HN 0.334 nan 8.250 nan 0.000 0.475 172 V N 6.365 126.336 119.914 0.096 0.000 2.472 172 V HA 0.467 4.583 4.120 -0.006 0.000 0.290 172 V C 0.209 176.389 176.094 0.143 0.000 1.037 172 V CA -0.771 61.582 62.300 0.088 0.000 0.908 172 V CB 1.245 33.074 31.823 0.010 0.000 0.985 172 V HN 0.746 nan 8.190 nan 0.000 0.454 173 I N 2.944 123.579 120.570 0.108 0.000 2.646 173 I HA 0.838 5.004 4.170 -0.006 0.000 0.299 173 I C -0.008 176.152 176.117 0.070 0.000 1.036 173 I CA -0.543 60.823 61.300 0.111 0.000 1.074 173 I CB 2.177 40.245 38.000 0.113 0.000 1.258 173 I HN 0.760 nan 8.210 nan 0.000 0.430 174 A N 4.940 127.772 122.820 0.021 0.000 2.527 174 A HA 0.778 5.094 4.320 -0.006 0.000 0.293 174 A C -2.146 175.555 177.584 0.196 0.000 1.117 174 A CA -0.371 51.646 52.037 -0.033 0.000 0.723 174 A CB 1.847 20.610 19.000 -0.396 0.000 1.313 174 A HN 0.601 nan 8.150 nan 0.000 0.411 175 Y N 0.301 120.713 120.300 0.186 0.000 2.504 175 Y HA 0.636 5.182 4.550 -0.006 0.000 0.344 175 Y C -1.404 174.708 175.900 0.352 0.000 1.023 175 Y CA -0.525 57.762 58.100 0.312 0.000 1.020 175 Y CB 2.133 40.690 38.460 0.162 0.000 1.282 175 Y HN 0.818 nan 8.280 nan 0.000 0.454 176 D N 3.166 123.228 120.400 -0.563 0.000 2.683 176 D HA 0.210 4.846 4.640 -0.006 0.000 0.246 176 D C -0.043 175.899 176.300 -0.596 0.000 1.238 176 D CA -0.433 53.338 54.000 -0.381 0.000 0.759 176 D CB 1.829 42.646 40.800 0.028 0.000 1.349 176 D HN 0.432 nan 8.370 nan 0.000 0.426 177 I N 0.749 121.185 120.570 -0.224 0.000 2.202 177 I HA 0.060 4.227 4.170 -0.006 0.000 0.242 177 I C 0.992 177.060 176.117 -0.081 0.000 1.091 177 I CA 0.974 62.214 61.300 -0.099 0.000 1.368 177 I CB -0.280 37.754 38.000 0.057 0.000 1.058 177 I HN 0.385 nan 8.210 nan 0.000 0.410 178 F N 2.019 121.878 119.950 -0.153 0.000 2.318 178 F HA 0.369 4.892 4.527 -0.007 0.000 0.356 178 F C 0.735 176.401 175.800 -0.224 0.000 1.109 178 F CA -1.078 56.837 58.000 -0.141 0.000 1.234 178 F CB -0.246 38.724 39.000 -0.050 0.000 1.545 178 F HN -0.256 nan 8.300 nan 0.000 0.534 179 K N 3.901 123.765 120.400 -0.894 0.000 1.895 179 K HA -0.175 4.142 4.320 -0.006 0.000 0.229 179 K C 0.279 176.309 176.600 -0.950 0.000 1.161 179 K CA 0.116 55.732 56.287 -1.117 0.000 1.288 179 K CB -0.719 31.240 32.500 -0.902 0.000 0.962 179 K HN 0.600 nan 8.250 nan 0.000 0.326 180 N N 4.474 122.836 118.700 -0.563 0.000 2.291 180 N HA -0.078 4.658 4.740 -0.006 0.000 0.281 180 N C -1.783 173.687 175.510 -0.067 0.000 1.388 180 N CA -1.291 51.666 53.050 -0.154 0.000 0.920 180 N CB 0.600 39.257 38.487 0.283 0.000 1.276 180 N HN 0.225 nan 8.380 nan 0.000 0.493 181 P HA -0.297 nan 4.420 nan 0.000 0.222 181 P C 1.005 178.328 177.300 0.038 0.000 1.154 181 P CA 1.317 64.380 63.100 -0.062 0.000 0.874 181 P CB 0.253 31.943 31.700 -0.017 0.000 0.787 182 E N -0.298 119.955 120.200 0.089 0.000 1.998 182 E HA -0.151 4.196 4.350 -0.006 0.000 0.196 182 E C 2.029 178.729 176.600 0.168 0.000 1.003 182 E CA 1.167 57.637 56.400 0.117 0.000 0.829 182 E CB -1.119 28.656 29.700 0.124 0.000 0.777 182 E HN -0.032 nan 8.360 nan 0.000 0.460 183 L N 1.789 123.156 121.223 0.240 0.000 2.051 183 L HA -0.224 4.112 4.340 -0.006 0.000 0.214 183 L C 2.461 179.564 176.870 0.389 0.000 1.076 183 L CA 2.405 57.463 54.840 0.364 0.000 0.758 183 L CB -1.500 40.712 42.059 0.254 0.000 0.890 183 L HN 0.464 nan 8.230 nan 0.000 0.433 184 E N -1.272 119.172 120.200 0.407 0.000 2.333 184 E HA -0.268 4.079 4.350 -0.006 0.000 0.198 184 E C 1.980 178.658 176.600 0.130 0.000 1.007 184 E CA 0.913 57.532 56.400 0.365 0.000 0.845 184 E CB -0.150 29.705 29.700 0.258 0.000 0.766 184 E HN 0.122 nan 8.360 nan 0.000 0.507 185 K N 1.719 122.171 120.400 0.086 0.000 2.097 185 K HA -0.043 4.273 4.320 -0.006 0.000 0.205 185 K C 1.624 178.198 176.600 -0.042 0.000 1.050 185 K CA 1.246 57.546 56.287 0.021 0.000 0.938 185 K CB -0.017 32.500 32.500 0.028 0.000 0.718 185 K HN 0.079 nan 8.250 nan 0.000 0.442 186 K N -1.258 119.078 120.400 -0.106 0.000 2.487 186 K HA 0.047 4.363 4.320 -0.006 0.000 0.192 186 K C 0.429 176.787 176.600 -0.402 0.000 1.027 186 K CA 0.610 56.719 56.287 -0.296 0.000 1.054 186 K CB 0.106 32.331 32.500 -0.458 0.000 0.824 186 K HN 0.399 nan 8.250 nan 0.000 0.510 187 G N 0.267 108.932 108.800 -0.225 0.000 2.179 187 G HA2 -0.316 3.640 3.960 -0.006 0.000 0.260 187 G HA3 -0.316 3.640 3.960 -0.006 0.000 0.260 187 G C 0.485 175.316 174.900 -0.115 0.000 0.977 187 G CA 0.449 45.466 45.100 -0.139 0.000 0.641 187 G HN 0.306 nan 8.290 nan 0.000 0.533 188 Y N -0.412 119.859 120.300 -0.048 0.000 2.181 188 Y HA -0.021 4.525 4.550 -0.006 0.000 0.284 188 Y C 1.794 177.602 175.900 -0.153 0.000 1.179 188 Y CA 1.127 59.141 58.100 -0.143 0.000 1.179 188 Y CB -0.610 37.659 38.460 -0.318 0.000 0.973 188 Y HN 0.441 nan 8.280 nan 0.000 0.519 189 Y N -0.744 119.657 120.300 0.168 0.000 2.425 189 Y HA 0.294 4.840 4.550 -0.006 0.000 0.331 189 Y C 0.493 176.447 175.900 0.090 0.000 1.157 189 Y CA -0.679 57.486 58.100 0.109 0.000 1.372 189 Y CB 0.327 38.808 38.460 0.036 0.000 1.253 189 Y HN -0.374 nan 8.280 nan 0.000 0.536 190 V N 3.296 123.392 119.914 0.302 0.000 2.837 190 V HA 0.047 4.164 4.120 -0.006 0.000 0.310 190 V C 0.647 176.874 176.094 0.223 0.000 1.059 190 V CA -0.464 61.966 62.300 0.216 0.000 1.004 190 V CB 1.727 33.665 31.823 0.190 0.000 1.045 190 V HN 0.804 nan 8.190 nan 0.000 0.465 191 D N 1.026 121.513 120.400 0.145 0.000 2.117 191 D HA -0.032 4.604 4.640 -0.006 0.000 0.197 191 D C 0.848 177.259 176.300 0.184 0.000 0.987 191 D CA 1.611 55.684 54.000 0.122 0.000 0.829 191 D CB 0.253 41.095 40.800 0.069 0.000 0.961 191 D HN 0.705 nan 8.370 nan 0.000 0.460 192 S N -1.945 113.850 115.700 0.159 0.000 2.656 192 S HA 0.266 4.732 4.470 -0.006 0.000 0.273 192 S C 0.515 175.007 174.600 -0.181 0.000 1.168 192 S CA -0.805 57.458 58.200 0.104 0.000 0.817 192 S CB 1.105 64.307 63.200 0.002 0.000 1.146 192 S HN -0.104 nan 8.310 nan 0.000 0.475 193 L N 1.613 122.483 121.223 -0.588 0.000 1.989 193 L HA -0.008 4.329 4.340 -0.006 0.000 0.211 193 L C 1.774 178.197 176.870 -0.744 0.000 1.071 193 L CA 2.194 56.495 54.840 -0.899 0.000 0.749 193 L CB -1.379 40.005 42.059 -1.125 0.000 0.890 193 L HN 0.879 nan 8.230 nan 0.000 0.431 194 D N -0.534 119.577 120.400 -0.481 0.000 2.322 194 D HA -0.192 4.444 4.640 -0.006 0.000 0.210 194 D C 1.736 177.977 176.300 -0.098 0.000 0.983 194 D CA 1.055 54.919 54.000 -0.226 0.000 0.902 194 D CB -0.089 40.645 40.800 -0.111 0.000 0.905 194 D HN 0.463 nan 8.370 nan 0.000 0.483 195 D N -0.426 119.911 120.400 -0.105 0.000 2.146 195 D HA -0.025 4.611 4.640 -0.006 0.000 0.209 195 D C 2.207 178.520 176.300 0.022 0.000 0.973 195 D CA 0.121 54.112 54.000 -0.015 0.000 0.860 195 D CB -0.239 40.569 40.800 0.015 0.000 1.015 195 D HN 0.208 nan 8.370 nan 0.000 0.465 196 L N 0.552 121.773 121.223 -0.003 0.000 2.131 196 L HA -0.173 4.164 4.340 -0.006 0.000 0.210 196 L C 1.943 178.935 176.870 0.204 0.000 1.092 196 L CA 1.262 56.155 54.840 0.089 0.000 0.759 196 L CB -0.355 41.764 42.059 0.101 0.000 0.903 196 L HN 0.002 nan 8.230 nan 0.000 0.435 197 Y N 1.610 121.903 120.300 -0.012 0.000 2.716 197 Y HA -0.120 4.427 4.550 -0.005 0.000 0.302 197 Y C 1.371 177.271 175.900 -0.000 0.000 1.160 197 Y CA 0.683 58.776 58.100 -0.011 0.000 1.362 197 Y CB -0.582 37.861 38.460 -0.028 0.000 0.988 197 Y HN 0.503 nan 8.280 nan 0.000 0.546 198 K N -0.701 119.793 120.400 0.157 0.000 2.734 198 K HA 0.242 4.558 4.320 -0.006 0.000 0.200 198 K C 0.253 176.894 176.600 0.068 0.000 1.120 198 K CA -0.098 56.244 56.287 0.092 0.000 1.067 198 K CB 0.034 32.579 32.500 0.075 0.000 0.771 198 K HN 0.211 nan 8.250 nan 0.000 0.481 199 Q N -0.758 119.088 119.800 0.076 0.000 1.921 199 Q HA 0.353 4.689 4.340 -0.006 0.000 0.192 199 Q C -0.323 175.717 176.000 0.067 0.000 0.755 199 Q CA -0.442 55.397 55.803 0.060 0.000 0.904 199 Q CB 0.965 29.736 28.738 0.055 0.000 1.222 199 Q HN 0.168 nan 8.270 nan 0.000 0.417 200 A N 0.813 123.684 122.820 0.084 0.000 2.301 200 A HA 0.407 4.723 4.320 -0.006 0.000 0.312 200 A C -0.046 177.577 177.584 0.066 0.000 1.182 200 A CA -0.396 51.694 52.037 0.089 0.000 0.826 200 A CB 0.673 19.745 19.000 0.121 0.000 1.134 200 A HN 0.179 nan 8.150 nan 0.000 0.501 201 D N 0.681 121.119 120.400 0.062 0.000 2.324 201 D HA 0.124 4.760 4.640 -0.006 0.000 0.212 201 D C -0.052 176.291 176.300 0.073 0.000 0.984 201 D CA 1.145 55.175 54.000 0.050 0.000 0.885 201 D CB 0.664 41.485 40.800 0.035 0.000 0.996 201 D HN 0.269 nan 8.370 nan 0.000 0.505 202 V N 1.524 121.492 119.914 0.089 0.000 2.735 202 V HA 0.426 4.543 4.120 -0.006 0.000 0.310 202 V C -0.461 175.704 176.094 0.117 0.000 1.061 202 V CA -0.660 61.705 62.300 0.109 0.000 0.913 202 V CB 2.696 34.595 31.823 0.128 0.000 1.005 202 V HN -0.100 nan 8.190 nan 0.000 0.428 203 I N 2.923 123.552 120.570 0.097 0.000 2.468 203 I HA 0.382 4.548 4.170 -0.006 0.000 0.284 203 I C -0.239 175.908 176.117 0.051 0.000 1.038 203 I CA 0.034 61.386 61.300 0.087 0.000 1.083 203 I CB 2.040 40.064 38.000 0.039 0.000 1.223 203 I HN 0.559 nan 8.210 nan 0.000 0.443 204 S N 6.979 122.706 115.700 0.045 0.000 2.498 204 S HA 0.533 5.000 4.470 -0.006 0.000 0.324 204 S C -0.494 174.033 174.600 -0.122 0.000 1.071 204 S CA -0.607 57.520 58.200 -0.122 0.000 1.113 204 S CB 0.325 63.267 63.200 -0.430 0.000 0.976 204 S HN 0.302 nan 8.310 nan 0.000 0.462 205 L N 5.718 126.800 121.223 -0.235 0.000 2.416 205 L HA 0.339 4.675 4.340 -0.006 0.000 0.272 205 L C 0.601 177.086 176.870 -0.642 0.000 1.161 205 L CA 0.829 55.529 54.840 -0.234 0.000 0.845 205 L CB -0.008 41.963 42.059 -0.146 0.000 1.119 205 L HN 0.699 nan 8.230 nan 0.000 0.464 206 H N 2.809 121.865 119.070 -0.025 0.000 2.695 206 H HA 0.417 4.969 4.556 -0.006 0.000 0.222 206 H C -1.108 174.216 175.328 -0.007 0.000 1.412 206 H CA 0.001 56.031 56.048 -0.030 0.000 1.347 206 H CB 1.502 31.246 29.762 -0.030 0.000 1.858 206 H HN 0.333 nan 8.280 nan 0.000 0.519 207 V N 2.132 122.047 119.914 0.002 0.000 3.012 207 V HA 0.406 4.522 4.120 -0.006 0.000 0.307 207 V C -2.334 173.718 176.094 -0.071 0.000 1.166 207 V CA -2.023 60.271 62.300 -0.011 0.000 0.974 207 V CB 2.983 34.852 31.823 0.077 0.000 1.040 207 V HN 0.216 nan 8.190 nan 0.000 0.428 208 P HA 0.145 nan 4.420 nan 0.000 0.270 208 P C -0.705 176.588 177.300 -0.012 0.000 1.223 208 P CA 0.022 63.038 63.100 -0.140 0.000 0.785 208 P CB 0.345 31.921 31.700 -0.206 0.000 0.923 209 D N 1.467 121.881 120.400 0.022 0.000 2.662 209 D HA 0.047 4.683 4.640 -0.006 0.000 0.228 209 D C -0.374 175.966 176.300 0.067 0.000 1.093 209 D CA 0.096 54.128 54.000 0.053 0.000 1.075 209 D CB -0.733 40.105 40.800 0.062 0.000 1.122 209 D HN -0.111 nan 8.370 nan 0.000 0.475 210 V N 3.357 123.313 119.914 0.069 0.000 2.785 210 V HA 0.153 4.269 4.120 -0.006 0.000 0.300 210 V C -0.956 175.180 176.094 0.070 0.000 1.062 210 V CA -1.582 60.764 62.300 0.077 0.000 1.029 210 V CB 1.732 33.606 31.823 0.086 0.000 1.024 210 V HN 0.311 nan 8.190 nan 0.000 0.477 211 P HA -0.213 nan 4.420 nan 0.000 0.217 211 P C 1.226 178.556 177.300 0.050 0.000 1.151 211 P CA 2.179 65.308 63.100 0.048 0.000 0.849 211 P CB 0.165 31.890 31.700 0.041 0.000 0.787 212 A N 0.210 123.066 122.820 0.059 0.000 1.855 212 A HA -0.155 4.162 4.320 -0.006 0.000 0.215 212 A C 2.117 179.744 177.584 0.072 0.000 1.191 212 A CA 1.608 53.682 52.037 0.062 0.000 0.613 212 A CB -1.397 17.645 19.000 0.069 0.000 0.829 212 A HN 0.113 nan 8.150 nan 0.000 0.442 213 N N 0.260 119.009 118.700 0.082 0.000 2.550 213 N HA -0.019 4.718 4.740 -0.006 0.000 0.186 213 N C 0.121 175.693 175.510 0.104 0.000 1.110 213 N CA 0.269 53.373 53.050 0.091 0.000 0.912 213 N CB -0.272 38.267 38.487 0.086 0.000 0.968 213 N HN 0.190 nan 8.380 nan 0.000 0.448 214 V N 2.720 122.699 119.914 0.110 0.000 2.416 214 V HA -0.083 4.033 4.120 -0.006 0.000 0.260 214 V C -0.142 176.110 176.094 0.262 0.000 1.018 214 V CA 0.457 62.858 62.300 0.168 0.000 1.120 214 V CB -1.223 30.666 31.823 0.110 0.000 1.081 214 V HN 0.494 nan 8.190 nan 0.000 0.474 215 H N 2.162 121.247 119.070 0.025 0.000 3.045 215 H HA -0.164 4.388 4.556 -0.006 0.000 0.273 215 H C 1.122 176.464 175.328 0.023 0.000 1.289 215 H CA 0.841 56.901 56.048 0.018 0.000 1.134 215 H CB -1.617 28.151 29.762 0.009 0.000 1.290 215 H HN 0.763 nan 8.280 nan 0.000 0.387 216 M N -2.475 117.197 119.600 0.119 0.000 2.279 216 M HA 0.026 4.502 4.480 -0.006 0.000 0.264 216 M C 0.278 176.616 176.300 0.062 0.000 1.062 216 M CA 1.582 56.946 55.300 0.108 0.000 1.099 216 M CB 0.174 32.847 32.600 0.122 0.000 1.394 216 M HN 0.096 nan 8.290 nan 0.000 0.426 217 I N 3.280 123.843 120.570 -0.010 0.000 2.307 217 I HA 0.336 4.502 4.170 -0.006 0.000 0.289 217 I C -0.380 175.687 176.117 -0.084 0.000 1.021 217 I CA -0.824 60.418 61.300 -0.096 0.000 1.224 217 I CB 0.444 38.356 38.000 -0.147 0.000 1.376 217 I HN 0.486 nan 8.210 nan 0.000 0.470 218 N N 3.354 122.017 118.700 -0.061 0.000 3.364 218 N HA 0.206 4.942 4.740 -0.006 0.000 0.294 218 N C -0.101 175.389 175.510 -0.035 0.000 1.562 218 N CA -0.563 52.470 53.050 -0.029 0.000 0.862 218 N CB 0.451 38.966 38.487 0.047 0.000 1.691 218 N HN 0.126 nan 8.380 nan 0.000 0.572 219 D N 0.636 121.026 120.400 -0.016 0.000 2.172 219 D HA -0.169 4.468 4.640 -0.006 0.000 0.196 219 D C 1.281 177.574 176.300 -0.012 0.000 0.999 219 D CA 1.970 55.958 54.000 -0.019 0.000 0.856 219 D CB -0.060 40.735 40.800 -0.008 0.000 0.934 219 D HN 0.533 nan 8.370 nan 0.000 0.453 220 K N 0.333 120.737 120.400 0.005 0.000 2.076 220 K HA -0.001 4.315 4.320 -0.006 0.000 0.204 220 K C 2.362 178.981 176.600 0.031 0.000 1.051 220 K CA 1.202 57.502 56.287 0.020 0.000 0.949 220 K CB -0.066 32.454 32.500 0.033 0.000 0.726 220 K HN 0.158 nan 8.250 nan 0.000 0.443 221 S N 1.269 116.986 115.700 0.028 0.000 2.383 221 S HA -0.113 4.353 4.470 -0.006 0.000 0.227 221 S C 2.088 176.620 174.600 -0.112 0.000 1.026 221 S CA 0.942 59.159 58.200 0.028 0.000 0.981 221 S CB -0.589 62.589 63.200 -0.036 0.000 0.818 221 S HN 0.156 nan 8.310 nan 0.000 0.472 222 I N 2.503 123.001 120.570 -0.120 0.000 2.202 222 I HA -0.098 4.069 4.170 -0.006 0.000 0.242 222 I C 2.958 179.030 176.117 -0.074 0.000 1.091 222 I CA 1.135 62.355 61.300 -0.133 0.000 1.368 222 I CB -0.643 37.286 38.000 -0.118 0.000 1.058 222 I HN 0.390 nan 8.210 nan 0.000 0.410 223 A N 0.481 123.279 122.820 -0.037 0.000 2.178 223 A HA -0.172 4.144 4.320 -0.006 0.000 0.218 223 A C 1.981 179.567 177.584 0.002 0.000 1.157 223 A CA 1.388 53.416 52.037 -0.015 0.000 0.689 223 A CB -0.604 18.393 19.000 -0.005 0.000 0.787 223 A HN 0.571 nan 8.150 nan 0.000 0.465 224 E N -1.267 118.941 120.200 0.014 0.000 2.415 224 E HA 0.154 4.500 4.350 -0.006 0.000 0.197 224 E C 0.447 177.072 176.600 0.041 0.000 1.007 224 E CA -0.307 56.123 56.400 0.050 0.000 0.890 224 E CB -0.044 29.726 29.700 0.116 0.000 0.891 224 E HN 0.603 nan 8.360 nan 0.000 0.496 225 M N 1.520 121.113 119.600 -0.012 0.000 2.184 225 M HA 0.040 4.517 4.480 -0.006 0.000 0.296 225 M C 0.561 176.860 176.300 -0.002 0.000 1.165 225 M CA 0.545 55.830 55.300 -0.024 0.000 1.175 225 M CB 0.575 33.120 32.600 -0.091 0.000 1.392 225 M HN -0.207 nan 8.290 nan 0.000 0.457 226 K N 0.319 120.721 120.400 0.005 0.000 2.233 226 K HA 0.130 4.446 4.320 -0.006 0.000 0.239 226 K C -0.807 175.789 176.600 -0.008 0.000 1.064 226 K CA -0.531 55.758 56.287 0.003 0.000 0.884 226 K CB 0.239 32.742 32.500 0.006 0.000 1.166 226 K HN 0.513 nan 8.250 nan 0.000 0.512 227 D N -0.064 120.327 120.400 -0.015 0.000 2.256 227 D HA 0.155 4.791 4.640 -0.006 0.000 0.250 227 D C 0.451 176.732 176.300 -0.033 0.000 1.093 227 D CA 0.386 54.374 54.000 -0.020 0.000 0.882 227 D CB 1.314 42.099 40.800 -0.026 0.000 1.185 227 D HN 0.732 nan 8.370 nan 0.000 0.437 228 G N 1.082 109.880 108.800 -0.003 0.000 2.272 228 G HA2 -0.212 3.744 3.960 -0.006 0.000 0.280 228 G HA3 -0.212 3.744 3.960 -0.006 0.000 0.280 228 G C 0.363 175.298 174.900 0.059 0.000 1.067 228 G CA 0.424 45.530 45.100 0.010 0.000 0.902 228 G HN 0.486 nan 8.290 nan 0.000 0.500 229 V N -0.917 119.043 119.914 0.075 0.000 3.385 229 V HA 0.731 4.847 4.120 -0.006 0.000 0.301 229 V C 0.643 176.833 176.094 0.159 0.000 1.082 229 V CA 0.099 62.445 62.300 0.077 0.000 1.085 229 V CB 1.787 33.623 31.823 0.021 0.000 1.152 229 V HN 0.724 nan 8.190 nan 0.000 0.465 230 V N 4.532 124.527 119.914 0.135 0.000 2.588 230 V HA 0.533 4.650 4.120 -0.006 0.000 0.304 230 V C -0.336 175.822 176.094 0.106 0.000 1.042 230 V CA -0.382 62.005 62.300 0.145 0.000 0.877 230 V CB 1.515 33.431 31.823 0.156 0.000 0.996 230 V HN 0.724 nan 8.190 nan 0.000 0.425 231 I N 4.192 124.849 120.570 0.145 0.000 2.436 231 I HA 0.574 4.740 4.170 -0.006 0.000 0.289 231 I C -0.928 175.346 176.117 0.262 0.000 1.010 231 I CA -0.794 60.602 61.300 0.161 0.000 1.098 231 I CB 2.256 40.287 38.000 0.050 0.000 1.266 231 I HN 0.294 nan 8.210 nan 0.000 0.434 232 V N 5.165 125.149 119.914 0.117 0.000 2.444 232 V HA 0.386 4.502 4.120 -0.006 0.000 0.294 232 V C -0.607 175.467 176.094 -0.034 0.000 1.022 232 V CA -0.626 61.688 62.300 0.022 0.000 0.850 232 V CB 1.830 33.629 31.823 -0.040 0.000 0.992 232 V HN 0.750 nan 8.190 nan 0.000 0.426 233 N N 3.243 121.922 118.700 -0.034 0.000 2.716 233 N HA 0.270 5.006 4.740 -0.006 0.000 0.253 233 N C -0.366 175.087 175.510 -0.096 0.000 1.170 233 N CA -0.303 52.714 53.050 -0.055 0.000 0.807 233 N CB 1.040 39.568 38.487 0.069 0.000 1.183 233 N HN 0.546 nan 8.380 nan 0.000 0.524 234 C N 1.595 120.798 119.300 -0.161 0.000 2.492 234 C HA 0.409 4.866 4.460 -0.006 0.000 0.317 234 C C 1.284 176.199 174.990 -0.125 0.000 1.347 234 C CA -0.189 58.758 59.018 -0.120 0.000 1.759 234 C CB -1.991 25.713 27.740 -0.060 0.000 2.127 234 C HN 0.720 nan 8.230 nan 0.000 0.579 235 S N 0.039 115.677 115.700 -0.104 0.000 3.064 235 S HA 0.340 4.806 4.470 -0.006 0.000 0.170 235 S C 0.296 174.934 174.600 0.062 0.000 0.713 235 S CA -0.019 58.153 58.200 -0.047 0.000 0.891 235 S CB 0.226 63.370 63.200 -0.094 0.000 0.772 235 S HN 0.379 nan 8.310 nan 0.000 0.701 236 R N 1.137 121.671 120.500 0.055 0.000 2.480 236 R HA 0.446 4.782 4.340 -0.006 0.000 0.306 236 R C 1.019 177.373 176.300 0.089 0.000 0.958 236 R CA -0.191 55.970 56.100 0.102 0.000 0.861 236 R CB 1.144 31.489 30.300 0.075 0.000 1.171 236 R HN 0.594 nan 8.270 nan 0.000 0.445 237 G N 2.912 111.781 108.800 0.116 0.000 2.469 237 G HA2 -0.292 3.664 3.960 -0.006 0.000 0.219 237 G HA3 -0.292 3.664 3.960 -0.006 0.000 0.219 237 G C 1.090 176.013 174.900 0.038 0.000 1.150 237 G CA 0.397 45.555 45.100 0.098 0.000 0.763 237 G HN 0.488 nan 8.290 nan 0.000 0.561 238 R N 0.469 120.992 120.500 0.039 0.000 2.341 238 R HA 0.068 4.404 4.340 -0.006 0.000 0.213 238 R C 2.207 178.523 176.300 0.027 0.000 1.082 238 R CA 0.441 56.574 56.100 0.055 0.000 1.017 238 R CB -0.567 29.809 30.300 0.127 0.000 0.860 238 R HN 0.405 nan 8.270 nan 0.000 0.473 239 L N 0.997 122.226 121.223 0.011 0.000 2.275 239 L HA -0.035 4.301 4.340 -0.006 0.000 0.215 239 L C 0.822 177.651 176.870 -0.069 0.000 1.119 239 L CA 0.603 55.452 54.840 0.014 0.000 0.790 239 L CB -0.425 41.647 42.059 0.022 0.000 0.919 239 L HN -0.074 nan 8.230 nan 0.000 0.443 240 V N -2.558 117.251 119.914 -0.174 0.000 2.769 240 V HA 0.379 4.495 4.120 -0.006 0.000 0.312 240 V C -0.774 174.985 176.094 -0.558 0.000 1.058 240 V CA -1.035 61.120 62.300 -0.242 0.000 0.952 240 V CB 2.191 33.960 31.823 -0.089 0.000 1.019 240 V HN -0.112 nan 8.190 nan 0.000 0.445 241 D N 1.525 121.688 120.400 -0.396 0.000 2.443 241 D HA 0.331 4.967 4.640 -0.006 0.000 0.221 241 D C 1.134 177.359 176.300 -0.126 0.000 1.097 241 D CA -0.055 53.773 54.000 -0.286 0.000 0.865 241 D CB 1.611 42.414 40.800 0.005 0.000 1.034 241 D HN 0.631 nan 8.370 nan 0.000 0.511 242 T N 2.223 116.747 114.554 -0.051 0.000 2.607 242 T HA -0.188 4.158 4.350 -0.006 0.000 0.267 242 T C 1.067 175.761 174.700 -0.011 0.000 1.049 242 T CA 1.220 63.333 62.100 0.022 0.000 1.162 242 T CB -0.114 68.866 68.868 0.187 0.000 0.863 242 T HN 0.453 nan 8.240 nan 0.000 0.424 243 D N 1.091 121.501 120.400 0.017 0.000 2.228 243 D HA -0.057 4.580 4.640 -0.006 0.000 0.203 243 D C 2.182 178.467 176.300 -0.024 0.000 0.988 243 D CA 1.106 55.110 54.000 0.006 0.000 0.864 243 D CB -0.319 40.495 40.800 0.024 0.000 0.928 243 D HN 0.463 nan 8.370 nan 0.000 0.469 244 A N 0.395 123.189 122.820 -0.043 0.000 1.840 244 A HA -0.090 4.226 4.320 -0.006 0.000 0.214 244 A C 2.552 180.066 177.584 -0.116 0.000 1.198 244 A CA 1.035 53.033 52.037 -0.065 0.000 0.608 244 A CB -0.752 18.208 19.000 -0.067 0.000 0.839 244 A HN 0.121 nan 8.150 nan 0.000 0.443 245 V N 0.991 120.790 119.914 -0.191 0.000 2.287 245 V HA -0.294 3.822 4.120 -0.006 0.000 0.248 245 V C 2.452 178.423 176.094 -0.206 0.000 1.053 245 V CA 1.916 64.037 62.300 -0.298 0.000 1.027 245 V CB -0.855 30.601 31.823 -0.611 0.000 0.646 245 V HN 0.537 nan 8.190 nan 0.000 0.447 246 I N -0.215 120.267 120.570 -0.147 0.000 2.143 246 I HA -0.375 3.791 4.170 -0.006 0.000 0.245 246 I C 2.782 178.863 176.117 -0.061 0.000 1.068 246 I CA 2.079 63.334 61.300 -0.075 0.000 1.326 246 I CB -0.677 37.303 38.000 -0.034 0.000 1.028 246 I HN 0.311 nan 8.210 nan 0.000 0.412 247 R N 0.448 120.913 120.500 -0.059 0.000 2.081 247 R HA -0.124 4.212 4.340 -0.006 0.000 0.235 247 R C 2.461 178.734 176.300 -0.045 0.000 1.131 247 R CA 1.495 57.570 56.100 -0.043 0.000 0.960 247 R CB -0.640 29.638 30.300 -0.037 0.000 0.856 247 R HN 0.487 nan 8.270 nan 0.000 0.436 248 G N 0.537 109.296 108.800 -0.067 0.000 2.422 248 G HA2 -0.205 3.751 3.960 -0.006 0.000 0.218 248 G HA3 -0.205 3.751 3.960 -0.006 0.000 0.218 248 G C 1.382 176.256 174.900 -0.045 0.000 1.140 248 G CA 0.358 45.420 45.100 -0.063 0.000 0.775 248 G HN 0.141 nan 8.290 nan 0.000 0.545 249 L N -0.023 121.166 121.223 -0.056 0.000 2.072 249 L HA 0.016 4.353 4.340 -0.006 0.000 0.205 249 L C 2.453 179.316 176.870 -0.012 0.000 1.079 249 L CA 0.919 55.741 54.840 -0.031 0.000 0.752 249 L CB -0.251 41.785 42.059 -0.038 0.000 0.906 249 L HN 0.069 nan 8.230 nan 0.000 0.436 250 D N -0.477 119.912 120.400 -0.018 0.000 2.144 250 D HA -0.158 4.478 4.640 -0.006 0.000 0.199 250 D C 2.240 178.538 176.300 -0.003 0.000 0.984 250 D CA 1.579 55.573 54.000 -0.009 0.000 0.834 250 D CB 0.093 40.886 40.800 -0.012 0.000 0.955 250 D HN 0.287 nan 8.370 nan 0.000 0.465 251 S N -2.111 113.586 115.700 -0.005 0.000 2.517 251 S HA 0.320 4.786 4.470 -0.006 0.000 0.214 251 S C 1.714 176.320 174.600 0.011 0.000 0.991 251 S CA 0.508 58.708 58.200 0.001 0.000 0.906 251 S CB 0.863 64.060 63.200 -0.005 0.000 0.789 251 S HN 0.288 nan 8.310 nan 0.000 0.513 252 G N 1.316 110.128 108.800 0.019 0.000 2.176 252 G HA2 -0.289 3.667 3.960 -0.006 0.000 0.232 252 G HA3 -0.289 3.667 3.960 -0.006 0.000 0.232 252 G C 0.709 175.634 174.900 0.041 0.000 0.986 252 G CA 0.464 45.590 45.100 0.042 0.000 0.643 252 G HN 0.528 nan 8.290 nan 0.000 0.522 253 K N 0.567 120.978 120.400 0.019 0.000 1.980 253 K HA 0.262 4.578 4.320 -0.006 0.000 0.208 253 K C 1.356 177.973 176.600 0.028 0.000 1.043 253 K CA 0.946 57.239 56.287 0.009 0.000 0.938 253 K CB -0.233 32.257 32.500 -0.016 0.000 0.724 253 K HN 0.476 nan 8.250 nan 0.000 0.438 254 I N 2.237 122.814 120.570 0.011 0.000 2.533 254 I HA -0.017 4.150 4.170 -0.006 0.000 0.284 254 I C 0.724 176.913 176.117 0.121 0.000 1.109 254 I CA -0.163 61.155 61.300 0.030 0.000 1.412 254 I CB 0.605 38.575 38.000 -0.049 0.000 1.396 254 I HN 0.181 nan 8.210 nan 0.000 0.543 255 F N 5.892 125.836 119.950 -0.010 0.000 2.367 255 F HA 0.243 4.766 4.527 -0.007 0.000 0.298 255 F C 1.029 176.841 175.800 0.019 0.000 1.094 255 F CA 0.412 58.414 58.000 0.003 0.000 1.409 255 F CB 0.108 39.112 39.000 0.005 0.000 1.064 255 F HN 0.452 nan 8.300 nan 0.000 0.528 256 G N -1.192 107.576 108.800 -0.053 0.000 2.451 256 G HA2 0.409 4.365 3.960 -0.006 0.000 0.292 256 G HA3 0.409 4.365 3.960 -0.006 0.000 0.292 256 G C -2.339 172.622 174.900 0.102 0.000 1.427 256 G CA -0.524 44.504 45.100 -0.121 0.000 0.792 256 G HN 0.064 nan 8.290 nan 0.000 0.498 257 F N -0.192 119.694 119.950 -0.106 0.000 2.654 257 F HA 0.753 5.275 4.527 -0.008 0.000 0.308 257 F C -1.487 174.271 175.800 -0.070 0.000 1.108 257 F CA -1.311 56.645 58.000 -0.073 0.000 0.957 257 F CB 2.219 41.181 39.000 -0.064 0.000 1.309 257 F HN 0.506 nan 8.300 nan 0.000 0.446 258 V N 6.165 125.800 119.914 -0.466 0.000 2.482 258 V HA 0.519 4.635 4.120 -0.006 0.000 0.295 258 V C -0.700 174.882 176.094 -0.852 0.000 1.026 258 V CA -0.546 61.434 62.300 -0.534 0.000 0.856 258 V CB 1.653 33.340 31.823 -0.228 0.000 1.001 258 V HN 0.790 nan 8.190 nan 0.000 0.424 259 M N 3.019 122.182 119.600 -0.728 0.000 2.067 259 M HA 0.597 5.073 4.480 -0.006 0.000 0.286 259 M C -0.709 175.499 176.300 -0.153 0.000 0.922 259 M CA -0.209 54.787 55.300 -0.507 0.000 0.937 259 M CB 1.520 33.741 32.600 -0.632 0.000 1.550 259 M HN 0.498 nan 8.290 nan 0.000 0.433 260 D N 2.084 122.447 120.400 -0.062 0.000 2.433 260 D HA 0.252 4.888 4.640 -0.006 0.000 0.211 260 D C -0.869 175.500 176.300 0.115 0.000 1.114 260 D CA 0.424 54.409 54.000 -0.025 0.000 0.837 260 D CB 0.891 41.630 40.800 -0.103 0.000 0.984 260 D HN 0.685 nan 8.370 nan 0.000 0.505 261 T N -0.029 114.659 114.554 0.223 0.000 3.071 261 T HA 0.244 4.590 4.350 -0.006 0.000 0.311 261 T C -1.750 173.161 174.700 0.351 0.000 1.042 261 T CA -0.575 61.758 62.100 0.388 0.000 1.028 261 T CB 1.300 70.329 68.868 0.269 0.000 1.068 261 T HN -0.005 nan 8.240 nan 0.000 0.451 262 Y N 2.258 122.640 120.300 0.136 0.000 2.598 262 Y HA 0.471 5.018 4.550 -0.005 0.000 0.340 262 Y C 1.284 177.148 175.900 -0.059 0.000 1.038 262 Y CA -1.737 56.344 58.100 -0.032 0.000 1.100 262 Y CB 1.594 39.936 38.460 -0.197 0.000 1.281 262 Y HN 0.765 nan 8.280 nan 0.000 0.488 263 E N 0.016 120.048 120.200 -0.281 0.000 2.033 263 E HA -0.098 4.248 4.350 -0.006 0.000 0.189 263 E C -0.127 176.164 176.600 -0.514 0.000 0.979 263 E CA 1.570 57.782 56.400 -0.315 0.000 0.802 263 E CB -0.087 29.500 29.700 -0.190 0.000 0.763 263 E HN 0.586 nan 8.360 nan 0.000 0.449 264 D N 1.531 121.308 120.400 -1.037 0.000 2.519 264 D HA -0.023 4.613 4.640 -0.006 0.000 0.238 264 D C 1.167 177.112 176.300 -0.592 0.000 1.192 264 D CA 0.286 53.871 54.000 -0.692 0.000 0.835 264 D CB 0.038 40.490 40.800 -0.579 0.000 0.975 264 D HN 0.543 nan 8.370 nan 0.000 0.490 265 E N -0.410 119.461 120.200 -0.549 0.000 2.023 265 E HA -0.166 4.180 4.350 -0.006 0.000 0.196 265 E C 0.829 177.305 176.600 -0.207 0.000 1.003 265 E CA 0.533 56.653 56.400 -0.466 0.000 0.809 265 E CB -0.166 29.267 29.700 -0.446 0.000 0.755 265 E HN 0.042 nan 8.360 nan 0.000 0.449 266 V N 1.436 121.283 119.914 -0.112 0.000 2.506 266 V HA 0.161 4.277 4.120 -0.006 0.000 0.296 266 V C 1.060 177.159 176.094 0.008 0.000 1.004 266 V CA 1.614 63.900 62.300 -0.023 0.000 1.150 266 V CB 0.024 31.824 31.823 -0.038 0.000 0.911 266 V HN 0.755 nan 8.190 nan 0.000 0.476 267 G N 4.581 113.433 108.800 0.086 0.000 2.611 267 G HA2 -0.259 3.697 3.960 -0.006 0.000 0.208 267 G HA3 -0.259 3.697 3.960 -0.006 0.000 0.208 267 G C 0.655 175.762 174.900 0.345 0.000 1.201 267 G CA 0.296 45.484 45.100 0.147 0.000 0.739 267 G HN 0.872 nan 8.290 nan 0.000 0.528 268 V N 2.166 122.243 119.914 0.270 0.000 2.283 268 V HA 0.261 4.377 4.120 -0.006 0.000 0.243 268 V C 1.807 178.320 176.094 0.699 0.000 1.039 268 V CA 1.516 64.042 62.300 0.378 0.000 1.016 268 V CB -0.696 31.121 31.823 -0.010 0.000 0.650 268 V HN 0.273 nan 8.190 nan 0.000 0.449 269 F N 1.334 121.477 119.950 0.321 0.000 2.586 269 F HA 0.118 4.641 4.527 -0.007 0.000 0.335 269 F C 1.648 177.587 175.800 0.232 0.000 1.210 269 F CA 0.252 58.418 58.000 0.276 0.000 1.359 269 F CB -0.788 38.330 39.000 0.196 0.000 1.142 269 F HN 0.373 nan 8.300 nan 0.000 0.606 270 N N 0.839 119.721 118.700 0.305 0.000 2.678 270 N HA -0.284 4.452 4.740 -0.006 0.000 0.249 270 N C -0.761 174.783 175.510 0.057 0.000 1.119 270 N CA 0.815 53.935 53.050 0.117 0.000 0.718 270 N CB -0.762 37.770 38.487 0.074 0.000 1.060 270 N HN 0.589 nan 8.380 nan 0.000 0.552 271 K N 0.582 121.024 120.400 0.071 0.000 2.397 271 K HA 0.239 4.555 4.320 -0.006 0.000 0.253 271 K C -1.069 175.274 176.600 -0.428 0.000 0.932 271 K CA -0.725 55.380 56.287 -0.304 0.000 0.795 271 K CB 1.196 33.340 32.500 -0.595 0.000 1.159 271 K HN 0.059 nan 8.250 nan 0.000 0.424 272 D N 2.603 122.807 120.400 -0.327 0.000 2.348 272 D HA 0.016 4.653 4.640 -0.006 0.000 0.259 272 D C -0.304 175.878 176.300 -0.197 0.000 1.296 272 D CA -0.056 53.844 54.000 -0.166 0.000 0.931 272 D CB 0.345 41.091 40.800 -0.089 0.000 1.067 272 D HN 0.453 nan 8.370 nan 0.000 0.503 273 W N 2.273 123.645 121.300 0.120 0.000 3.256 273 W HA 0.142 4.798 4.660 -0.006 0.000 0.269 273 W C 1.024 177.619 176.519 0.127 0.000 1.310 273 W CA -0.619 56.819 57.345 0.156 0.000 1.673 273 W CB -0.222 29.424 29.460 0.310 0.000 1.115 273 W HN 0.356 nan 8.180 nan 0.000 0.686 274 E N 0.657 120.992 120.200 0.225 0.000 2.415 274 E HA 0.228 4.574 4.350 -0.006 0.000 0.263 274 E C 1.375 178.042 176.600 0.112 0.000 0.995 274 E CA 1.018 57.503 56.400 0.142 0.000 0.915 274 E CB 0.436 30.183 29.700 0.078 0.000 0.951 274 E HN 0.331 nan 8.360 nan 0.000 0.449 275 G N 3.505 112.369 108.800 0.107 0.000 2.179 275 G HA2 -0.271 3.685 3.960 -0.006 0.000 0.260 275 G HA3 -0.271 3.685 3.960 -0.006 0.000 0.260 275 G C 0.321 175.284 174.900 0.105 0.000 0.977 275 G CA 0.715 45.865 45.100 0.084 0.000 0.641 275 G HN 0.499 nan 8.290 nan 0.000 0.533 276 K N -0.093 120.406 120.400 0.164 0.000 2.288 276 K HA 0.684 5.001 4.320 -0.006 0.000 0.234 276 K C -0.102 176.627 176.600 0.214 0.000 1.037 276 K CA -0.818 55.589 56.287 0.201 0.000 0.914 276 K CB 0.615 33.310 32.500 0.324 0.000 1.197 276 K HN -0.010 nan 8.250 nan 0.000 0.471 277 E N 1.317 121.635 120.200 0.197 0.000 2.089 277 E HA 0.114 4.460 4.350 -0.006 0.000 0.284 277 E C -1.111 175.572 176.600 0.138 0.000 1.023 277 E CA -0.493 55.994 56.400 0.145 0.000 0.819 277 E CB -0.032 29.719 29.700 0.084 0.000 1.076 277 E HN 0.364 nan 8.360 nan 0.000 0.396 278 F N 7.474 127.436 119.950 0.019 0.000 2.546 278 F HA 0.076 4.600 4.527 -0.005 0.000 0.388 278 F C -1.136 174.547 175.800 -0.195 0.000 1.051 278 F CA -1.651 56.296 58.000 -0.088 0.000 1.130 278 F CB 0.675 39.632 39.000 -0.072 0.000 1.044 278 F HN 0.419 nan 8.300 nan 0.000 0.553 279 P HA -0.079 nan 4.420 nan 0.000 0.230 279 P C -0.529 176.226 177.300 -0.908 0.000 1.158 279 P CA 0.967 63.428 63.100 -1.066 0.000 0.769 279 P CB 0.182 31.113 31.700 -1.281 0.000 0.807 280 D N -0.240 119.498 120.400 -1.104 0.000 2.470 280 D HA 0.055 4.691 4.640 -0.006 0.000 0.233 280 D C 0.651 176.919 176.300 -0.052 0.000 1.372 280 D CA -0.438 53.312 54.000 -0.417 0.000 0.994 280 D CB 1.329 41.940 40.800 -0.316 0.000 1.377 280 D HN -0.339 nan 8.370 nan 0.000 0.586 281 K N 3.297 123.713 120.400 0.027 0.000 2.007 281 K HA -0.110 4.206 4.320 -0.006 0.000 0.206 281 K C 1.888 178.551 176.600 0.106 0.000 1.047 281 K CA 1.058 57.423 56.287 0.131 0.000 0.937 281 K CB 0.182 32.726 32.500 0.074 0.000 0.718 281 K HN 0.519 nan 8.250 nan 0.000 0.438 282 R N 1.038 121.578 120.500 0.067 0.000 2.117 282 R HA -0.164 4.172 4.340 -0.006 0.000 0.243 282 R C 2.382 178.680 176.300 -0.003 0.000 1.143 282 R CA 1.616 57.741 56.100 0.041 0.000 0.968 282 R CB -1.034 29.298 30.300 0.052 0.000 0.863 282 R HN 0.173 nan 8.270 nan 0.000 0.444 283 L N 1.025 122.244 121.223 -0.007 0.000 2.083 283 L HA 0.019 4.355 4.340 -0.006 0.000 0.209 283 L C 2.329 179.185 176.870 -0.024 0.000 1.083 283 L CA 1.957 56.691 54.840 -0.176 0.000 0.752 283 L CB -0.868 41.128 42.059 -0.104 0.000 0.899 283 L HN 0.268 nan 8.230 nan 0.000 0.433 284 A N -0.691 122.204 122.820 0.125 0.000 1.968 284 A HA -0.204 4.112 4.320 -0.006 0.000 0.217 284 A C 2.045 179.603 177.584 -0.043 0.000 1.169 284 A CA 1.452 53.480 52.037 -0.014 0.000 0.638 284 A CB -0.897 18.116 19.000 0.022 0.000 0.812 284 A HN 0.614 nan 8.150 nan 0.000 0.446 285 D N -0.460 119.938 120.400 -0.002 0.000 2.224 285 D HA -0.056 4.580 4.640 -0.006 0.000 0.205 285 D C 1.721 178.006 176.300 -0.025 0.000 0.965 285 D CA 0.798 54.789 54.000 -0.014 0.000 0.852 285 D CB -0.140 40.661 40.800 0.001 0.000 0.947 285 D HN 0.424 nan 8.370 nan 0.000 0.494 286 L N 0.061 121.264 121.223 -0.033 0.000 2.023 286 L HA -0.055 4.281 4.340 -0.006 0.000 0.205 286 L C 2.556 179.399 176.870 -0.045 0.000 1.073 286 L CA 0.682 55.506 54.840 -0.026 0.000 0.745 286 L CB -0.386 41.644 42.059 -0.047 0.000 0.900 286 L HN 0.116 nan 8.230 nan 0.000 0.435 287 I N 0.423 120.951 120.570 -0.070 0.000 2.143 287 I HA -0.382 3.784 4.170 -0.006 0.000 0.245 287 I C 1.622 177.694 176.117 -0.074 0.000 1.068 287 I CA 1.657 62.910 61.300 -0.079 0.000 1.326 287 I CB -0.579 37.357 38.000 -0.106 0.000 1.028 287 I HN 0.361 nan 8.210 nan 0.000 0.412 288 D N 0.153 120.510 120.400 -0.072 0.000 2.355 288 D HA 0.016 4.652 4.640 -0.006 0.000 0.218 288 D C 0.878 177.151 176.300 -0.045 0.000 1.004 288 D CA 0.273 54.236 54.000 -0.061 0.000 0.880 288 D CB -0.105 40.658 40.800 -0.062 0.000 0.911 288 D HN 0.135 nan 8.370 nan 0.000 0.528 289 R N 1.417 121.895 120.500 -0.037 0.000 2.640 289 R HA 0.015 4.352 4.340 -0.006 0.000 0.270 289 R C -1.565 174.710 176.300 -0.041 0.000 1.024 289 R CA -0.573 55.509 56.100 -0.029 0.000 1.085 289 R CB 0.216 30.508 30.300 -0.012 0.000 0.963 289 R HN 0.056 nan 8.270 nan 0.000 0.426 290 P HA -0.026 nan 4.420 nan 0.000 0.236 290 P C 0.182 177.436 177.300 -0.076 0.000 1.177 290 P CA 0.851 63.920 63.100 -0.051 0.000 0.773 290 P CB 0.233 31.909 31.700 -0.039 0.000 0.878 291 N N -0.868 117.782 118.700 -0.084 0.000 2.291 291 N HA 0.111 4.847 4.740 -0.006 0.000 0.244 291 N C -0.710 174.740 175.510 -0.102 0.000 1.216 291 N CA -0.443 52.520 53.050 -0.144 0.000 0.879 291 N CB 0.107 38.471 38.487 -0.205 0.000 1.167 291 N HN -0.131 nan 8.380 nan 0.000 0.515 292 V N 0.910 120.786 119.914 -0.062 0.000 2.680 292 V HA 0.466 4.582 4.120 -0.006 0.000 0.309 292 V C -0.908 175.130 176.094 -0.093 0.000 1.052 292 V CA -0.853 61.422 62.300 -0.042 0.000 0.908 292 V CB 2.502 34.335 31.823 0.016 0.000 1.001 292 V HN 0.066 nan 8.190 nan 0.000 0.431 293 L N 4.704 125.840 121.223 -0.144 0.000 2.353 293 L HA 0.530 4.866 4.340 -0.006 0.000 0.270 293 L C -0.196 176.577 176.870 -0.162 0.000 1.003 293 L CA -0.140 54.618 54.840 -0.135 0.000 0.862 293 L CB 1.454 43.436 42.059 -0.129 0.000 1.221 293 L HN 0.406 nan 8.230 nan 0.000 0.430 294 V N 2.779 122.621 119.914 -0.121 0.000 2.743 294 V HA 0.753 4.869 4.120 -0.006 0.000 0.301 294 V C 0.359 176.405 176.094 -0.081 0.000 1.057 294 V CA -0.334 61.904 62.300 -0.104 0.000 1.006 294 V CB 1.963 33.752 31.823 -0.057 0.000 1.024 294 V HN 0.865 nan 8.190 nan 0.000 0.473 295 T N 2.985 117.484 114.554 -0.091 0.000 2.916 295 T HA 0.435 4.781 4.350 -0.006 0.000 0.305 295 T C -2.936 171.561 174.700 -0.338 0.000 1.119 295 T CA -1.454 60.556 62.100 -0.150 0.000 1.008 295 T CB 2.217 71.029 68.868 -0.093 0.000 1.129 295 T HN 0.514 nan 8.240 nan 0.000 0.480 296 P HA 0.256 nan 4.420 nan 0.000 0.219 296 P C -0.320 176.734 177.300 -0.411 0.000 1.832 296 P CA -0.096 62.401 63.100 -1.005 0.000 1.014 296 P CB -0.933 30.334 31.700 -0.722 0.000 1.939 297 H N -0.625 118.304 119.070 -0.235 0.000 2.702 297 H HA -0.140 4.413 4.556 -0.006 0.000 0.328 297 H C 0.459 175.790 175.328 0.005 0.000 1.111 297 H CA 1.301 57.361 56.048 0.019 0.000 1.109 297 H CB -1.822 28.033 29.762 0.154 0.000 1.606 297 H HN 0.168 nan 8.280 nan 0.000 0.399 298 T N -0.462 113.960 114.554 -0.219 0.000 3.004 298 T HA 0.368 4.714 4.350 -0.006 0.000 0.266 298 T C 1.916 176.337 174.700 -0.465 0.000 0.986 298 T CA 0.546 62.438 62.100 -0.345 0.000 0.902 298 T CB 0.077 68.739 68.868 -0.343 0.000 1.118 298 T HN 0.634 nan 8.240 nan 0.000 0.522 299 A N 1.279 123.854 122.820 -0.408 0.000 2.009 299 A HA -0.122 4.194 4.320 -0.006 0.000 0.222 299 A C 1.728 179.256 177.584 -0.092 0.000 1.175 299 A CA 2.129 53.994 52.037 -0.286 0.000 0.651 299 A CB -0.834 18.105 19.000 -0.102 0.000 0.815 299 A HN 0.760 nan 8.150 nan 0.000 0.459 300 F N -3.277 116.659 119.950 -0.023 0.000 2.530 300 F HA 0.285 4.808 4.527 -0.006 0.000 0.292 300 F C 0.819 176.645 175.800 0.043 0.000 1.109 300 F CA -0.560 57.471 58.000 0.051 0.000 1.450 300 F CB -0.457 38.612 39.000 0.115 0.000 1.114 300 F HN 0.121 nan 8.300 nan 0.000 0.560 301 Y N 3.499 122.791 120.300 -1.681 0.000 2.683 301 Y HA 0.388 4.934 4.550 -0.007 0.000 0.355 301 Y C -0.682 174.919 175.900 -0.498 0.000 1.199 301 Y CA -0.194 57.078 58.100 -1.380 0.000 1.654 301 Y CB -0.645 37.071 38.460 -1.240 0.000 1.361 301 Y HN 0.109 nan 8.280 nan 0.000 0.493 302 T N 3.483 117.758 114.554 -0.465 0.000 2.932 302 T HA 0.102 4.448 4.350 -0.006 0.000 0.318 302 T C 0.957 175.524 174.700 -0.222 0.000 1.265 302 T CA -0.362 61.546 62.100 -0.321 0.000 1.036 302 T CB 1.742 70.524 68.868 -0.143 0.000 1.209 302 T HN 0.482 nan 8.240 nan 0.000 0.484 303 T N 1.080 115.552 114.554 -0.137 0.000 2.565 303 T HA -0.229 4.117 4.350 -0.006 0.000 0.265 303 T C 1.597 176.253 174.700 -0.073 0.000 1.082 303 T CA 2.411 64.508 62.100 -0.006 0.000 1.173 303 T CB -0.588 68.326 68.868 0.077 0.000 0.864 303 T HN 0.737 nan 8.240 nan 0.000 0.425 304 H N 0.323 119.321 119.070 -0.119 0.000 2.319 304 H HA -0.066 4.486 4.556 -0.006 0.000 0.297 304 H C 2.281 177.514 175.328 -0.159 0.000 1.097 304 H CA 1.630 57.602 56.048 -0.126 0.000 1.285 304 H CB -0.319 29.412 29.762 -0.053 0.000 1.368 304 H HN 0.374 nan 8.280 nan 0.000 0.495 305 A N 0.111 122.998 122.820 0.112 0.000 1.834 305 A HA -0.194 4.122 4.320 -0.006 0.000 0.216 305 A C 2.663 180.190 177.584 -0.094 0.000 1.203 305 A CA 2.031 54.141 52.037 0.122 0.000 0.621 305 A CB -1.188 17.891 19.000 0.131 0.000 0.841 305 A HN 0.331 nan 8.150 nan 0.000 0.446 306 V N 1.121 120.899 119.914 -0.227 0.000 2.313 306 V HA -0.380 3.736 4.120 -0.006 0.000 0.253 306 V C 2.749 178.461 176.094 -0.637 0.000 1.070 306 V CA 2.687 64.779 62.300 -0.347 0.000 1.057 306 V CB -1.051 30.617 31.823 -0.259 0.000 0.653 306 V HN 0.729 nan 8.190 nan 0.000 0.450 307 R N 0.221 120.106 120.500 -1.025 0.000 2.083 307 R HA -0.228 4.108 4.340 -0.006 0.000 0.237 307 R C 2.166 178.179 176.300 -0.477 0.000 1.137 307 R CA 2.283 57.667 56.100 -1.193 0.000 0.951 307 R CB -0.476 29.247 30.300 -0.961 0.000 0.851 307 R HN 0.538 nan 8.270 nan 0.000 0.434 308 N N 0.682 119.223 118.700 -0.264 0.000 2.025 308 N HA -0.176 4.561 4.740 -0.006 0.000 0.194 308 N C 1.911 177.397 175.510 -0.039 0.000 1.044 308 N CA 2.008 55.020 53.050 -0.063 0.000 0.851 308 N CB -0.397 38.150 38.487 0.101 0.000 1.036 308 N HN 0.208 nan 8.380 nan 0.000 0.422 309 M N 0.298 119.903 119.600 0.008 0.000 3.267 309 M HA -0.262 4.214 4.480 -0.006 0.000 0.277 309 M C 2.082 178.304 176.300 -0.130 0.000 1.045 309 M CA 1.666 56.954 55.300 -0.020 0.000 1.055 309 M CB -1.336 31.106 32.600 -0.263 0.000 1.224 309 M HN -0.019 nan 8.290 nan 0.000 0.557 310 V N 0.345 120.116 119.914 -0.238 0.000 2.223 310 V HA -0.306 3.810 4.120 -0.006 0.000 0.246 310 V C 2.575 178.450 176.094 -0.365 0.000 1.045 310 V CA 2.512 64.606 62.300 -0.345 0.000 1.004 310 V CB -0.857 30.713 31.823 -0.422 0.000 0.641 310 V HN 0.387 nan 8.190 nan 0.000 0.457 311 V N -0.376 119.339 119.914 -0.332 0.000 2.250 311 V HA -0.380 3.736 4.120 -0.006 0.000 0.253 311 V C 2.292 178.368 176.094 -0.029 0.000 1.065 311 V CA 2.548 64.745 62.300 -0.171 0.000 1.039 311 V CB -0.914 30.883 31.823 -0.043 0.000 0.647 311 V HN 0.540 nan 8.190 nan 0.000 0.446 312 K N -0.296 120.093 120.400 -0.019 0.000 2.520 312 K HA -0.085 4.231 4.320 -0.006 0.000 0.197 312 K C 1.998 178.617 176.600 0.031 0.000 1.043 312 K CA 1.047 57.351 56.287 0.028 0.000 0.944 312 K CB -0.233 32.279 32.500 0.020 0.000 0.770 312 K HN 0.581 nan 8.250 nan 0.000 0.480 313 A N 0.392 123.212 122.820 -0.000 0.000 1.887 313 A HA 0.001 4.317 4.320 -0.006 0.000 0.210 313 A C 1.637 179.270 177.584 0.083 0.000 1.221 313 A CA 0.370 52.429 52.037 0.036 0.000 0.635 313 A CB -0.376 18.641 19.000 0.029 0.000 0.881 313 A HN 0.116 nan 8.150 nan 0.000 0.456 314 F N 1.680 121.413 119.950 -0.361 0.000 2.154 314 F HA -0.190 4.333 4.527 -0.006 0.000 0.301 314 F C 2.138 177.781 175.800 -0.263 0.000 1.087 314 F CA 1.065 58.641 58.000 -0.706 0.000 1.274 314 F CB -0.984 36.914 39.000 -1.836 0.000 1.009 314 F HN 0.225 nan 8.300 nan 0.000 0.485 315 N N 0.531 119.354 118.700 0.204 0.000 2.025 315 N HA -0.179 4.557 4.740 -0.006 0.000 0.194 315 N C 1.637 177.240 175.510 0.156 0.000 1.069 315 N CA 1.397 54.619 53.050 0.287 0.000 0.855 315 N CB -1.124 37.521 38.487 0.264 0.000 1.054 315 N HN 0.058 nan 8.380 nan 0.000 0.427 316 N N 0.980 119.744 118.700 0.106 0.000 2.144 316 N HA -0.190 4.546 4.740 -0.006 0.000 0.195 316 N C 1.350 176.893 175.510 0.055 0.000 1.006 316 N CA 1.079 54.171 53.050 0.070 0.000 0.880 316 N CB -0.612 37.905 38.487 0.050 0.000 1.018 316 N HN 0.348 nan 8.380 nan 0.000 0.443 317 N N 0.232 118.956 118.700 0.040 0.000 2.148 317 N HA 0.060 4.796 4.740 -0.006 0.000 0.186 317 N C 1.769 177.300 175.510 0.035 0.000 1.031 317 N CA 0.368 53.425 53.050 0.010 0.000 0.848 317 N CB -0.350 38.107 38.487 -0.049 0.000 1.005 317 N HN 0.158 nan 8.380 nan 0.000 0.427 318 L N 0.824 122.090 121.223 0.071 0.000 2.103 318 L HA -0.277 4.059 4.340 -0.006 0.000 0.215 318 L C 1.808 178.742 176.870 0.106 0.000 1.080 318 L CA 1.521 56.440 54.840 0.132 0.000 0.764 318 L CB -0.196 42.010 42.059 0.245 0.000 0.890 318 L HN 0.282 nan 8.230 nan 0.000 0.435 319 K N -0.896 119.562 120.400 0.097 0.000 2.148 319 K HA -0.143 4.173 4.320 -0.006 0.000 0.204 319 K C 1.922 178.551 176.600 0.049 0.000 1.050 319 K CA 0.775 57.107 56.287 0.074 0.000 0.942 319 K CB 0.000 32.543 32.500 0.071 0.000 0.724 319 K HN 0.230 nan 8.250 nan 0.000 0.446 320 L N 1.293 122.539 121.223 0.040 0.000 2.007 320 L HA -0.070 4.266 4.340 -0.006 0.000 0.205 320 L C 2.283 179.163 176.870 0.018 0.000 1.073 320 L CA 1.307 56.160 54.840 0.022 0.000 0.744 320 L CB -0.931 41.138 42.059 0.015 0.000 0.898 320 L HN 0.100 nan 8.230 nan 0.000 0.435 321 I N 0.023 120.607 120.570 0.023 0.000 2.181 321 I HA -0.411 3.755 4.170 -0.006 0.000 0.247 321 I C 1.924 178.058 176.117 0.028 0.000 1.081 321 I CA 1.685 62.999 61.300 0.024 0.000 1.340 321 I CB -0.278 37.744 38.000 0.037 0.000 1.036 321 I HN 0.410 nan 8.210 nan 0.000 0.417 322 N N 0.330 119.054 118.700 0.040 0.000 2.415 322 N HA 0.043 4.779 4.740 -0.006 0.000 0.176 322 N C 0.521 176.048 175.510 0.028 0.000 1.042 322 N CA 1.016 54.090 53.050 0.040 0.000 0.902 322 N CB 0.316 38.837 38.487 0.058 0.000 0.986 322 N HN 0.411 nan 8.380 nan 0.000 0.447 323 G N 1.009 109.823 108.800 0.023 0.000 2.636 323 G HA2 -0.194 3.762 3.960 -0.006 0.000 0.261 323 G HA3 -0.194 3.762 3.960 -0.006 0.000 0.261 323 G C -0.693 174.220 174.900 0.021 0.000 1.018 323 G CA -0.061 45.048 45.100 0.015 0.000 1.308 323 G HN 0.365 nan 8.290 nan 0.000 0.514 324 E N -0.575 119.640 120.200 0.025 0.000 2.430 324 E HA 0.458 4.805 4.350 -0.006 0.000 0.279 324 E C -0.171 176.444 176.600 0.026 0.000 1.003 324 E CA -1.185 55.231 56.400 0.028 0.000 0.801 324 E CB 1.555 31.278 29.700 0.038 0.000 1.313 324 E HN 0.354 nan 8.360 nan 0.000 0.459 325 K N 2.726 123.141 120.400 0.024 0.000 2.349 325 K HA 0.229 4.545 4.320 -0.006 0.000 0.289 325 K C -2.189 174.428 176.600 0.028 0.000 1.064 325 K CA -1.194 55.105 56.287 0.021 0.000 0.947 325 K CB 0.435 32.945 32.500 0.016 0.000 1.007 325 K HN 0.138 nan 8.250 nan 0.000 0.478 326 P HA 0.228 nan 4.420 nan 0.000 0.302 326 P C -1.072 176.244 177.300 0.026 0.000 1.307 326 P CA -0.435 62.685 63.100 0.033 0.000 0.754 326 P CB 0.614 32.332 31.700 0.031 0.000 1.298 327 D N -0.706 119.710 120.400 0.027 0.000 2.344 327 D HA 0.185 4.821 4.640 -0.006 0.000 0.239 327 D C -0.328 175.977 176.300 0.009 0.000 1.064 327 D CA -0.115 53.896 54.000 0.018 0.000 0.829 327 D CB 0.635 41.449 40.800 0.023 0.000 1.129 327 D HN 0.249 nan 8.370 nan 0.000 0.506 328 S N 2.049 117.749 115.700 -0.000 0.000 3.477 328 S HA -0.108 4.359 4.470 -0.006 0.000 0.426 328 S C -2.450 172.149 174.600 -0.002 0.000 0.874 328 S CA -0.752 57.444 58.200 -0.008 0.000 1.341 328 S CB -0.641 62.549 63.200 -0.016 0.000 0.917 328 S HN 0.372 nan 8.310 nan 0.000 0.607 329 P HA 0.071 nan 4.420 nan 0.000 0.268 329 P C 0.088 177.390 177.300 0.003 0.000 1.208 329 P CA -0.173 62.929 63.100 0.004 0.000 0.777 329 P CB 0.472 32.174 31.700 0.003 0.000 0.875 330 V N 2.458 122.378 119.914 0.009 0.000 2.359 330 V HA 0.212 4.328 4.120 -0.006 0.000 0.248 330 V C 1.230 177.328 176.094 0.007 0.000 1.091 330 V CA 1.992 64.298 62.300 0.009 0.000 1.103 330 V CB -1.139 30.692 31.823 0.013 0.000 1.176 330 V HN 0.899 nan 8.190 nan 0.000 0.488 331 A N 3.800 126.621 122.820 0.001 0.000 2.031 331 A HA 0.155 4.472 4.320 -0.006 0.000 0.159 331 A C 0.759 178.336 177.584 -0.013 0.000 2.021 331 A CA -0.050 51.986 52.037 -0.003 0.000 1.557 331 A CB -0.335 18.663 19.000 -0.003 0.000 1.617 331 A HN 0.706 nan 8.150 nan 0.000 0.297 332 L N 1.820 123.033 121.223 -0.017 0.000 4.472 332 L HA -0.263 4.073 4.340 -0.006 0.000 0.513 332 L C -0.282 176.563 176.870 -0.042 0.000 0.997 332 L CA 0.496 55.318 54.840 -0.031 0.000 0.721 332 L CB -2.059 39.984 42.059 -0.027 0.000 1.729 332 L HN 0.470 nan 8.230 nan 0.000 0.787 333 N N 2.056 120.734 118.700 -0.037 0.000 2.374 333 N HA 0.027 4.763 4.740 -0.006 0.000 0.269 333 N C 0.527 176.000 175.510 -0.061 0.000 1.310 333 N CA 0.058 53.084 53.050 -0.040 0.000 0.877 333 N CB 0.258 38.727 38.487 -0.030 0.000 1.096 333 N HN 0.144 nan 8.380 nan 0.000 0.484 334 K N 0.958 121.317 120.400 -0.067 0.000 3.311 334 K HA -0.290 4.026 4.320 -0.006 0.000 0.270 334 K C -0.284 176.229 176.600 -0.145 0.000 0.927 334 K CA 0.468 56.699 56.287 -0.094 0.000 0.706 334 K CB -1.442 31.014 32.500 -0.073 0.000 1.418 334 K HN 0.727 nan 8.250 nan 0.000 0.459 335 N N -0.111 118.489 118.700 -0.168 0.000 2.414 335 N HA -0.006 4.730 4.740 -0.006 0.000 0.177 335 N C -0.226 175.037 175.510 -0.411 0.000 1.062 335 N CA 0.051 52.964 53.050 -0.228 0.000 0.890 335 N CB 0.453 38.844 38.487 -0.159 0.000 1.070 335 N HN 0.264 nan 8.380 nan 0.000 0.454 336 K N 1.193 121.400 120.400 -0.321 0.000 2.172 336 K HA 0.226 4.542 4.320 -0.006 0.000 0.276 336 K C -0.324 176.097 176.600 -0.299 0.000 1.013 336 K CA -0.466 55.612 56.287 -0.349 0.000 0.913 336 K CB 1.099 33.557 32.500 -0.070 0.000 1.055 336 K HN -0.115 nan 8.250 nan 0.000 0.461 337 F N 0.000 119.953 119.950 0.004 0.000 2.286 337 F HA 0.000 4.523 4.527 -0.006 0.000 0.279 337 F CA 0.000 58.008 58.000 0.013 0.000 1.383 337 F CB 0.000 39.016 39.000 0.027 0.000 1.145 337 F HN 0.000 nan 8.300 nan 0.000 0.574