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 2azj_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSIIEFWLEA KATIDRLIEQ FLNSNRDWDL VDISSYILKD GKRFRGTLNM DATA SEQUENCE FFTVALGGDI KDSYGGALAI EILHSASLAL CDIVDLDATR RGDKAAWVVY DATA SEQUENCE GNRKVIFITN YLIPTALRII QTSYGDDALN TSIELWKDTS VGALRDMYDN DATA SEQUENCE SDYIRTIELK TGSLFKLSTV LSAYASKHYN TKQQMLDVGK YLGIIYQVID DATA SEQUENCE DFVDYKTKKV EEIDGSAKQL FKYYREGKLE EYVRSVYLEY KQKYDELISN DATA SEQUENCE IPFQSKYLSE IRSLPEFLAN GLLKEA 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 0.000 176.313 176.300 0.022 0.000 1.140 1 M CA 0.000 55.309 55.300 0.015 0.000 0.988 1 M CB 0.000 32.582 32.600 -0.030 0.000 1.302 2 S N 0.460 116.162 115.700 0.003 0.000 2.527 2 S HA 0.172 4.643 4.470 0.001 0.000 0.222 2 S C 1.542 176.169 174.600 0.045 0.000 0.985 2 S CA 0.678 58.903 58.200 0.042 0.000 0.921 2 S CB -0.422 62.802 63.200 0.039 0.000 0.772 2 S HN 0.423 nan 8.310 nan 0.000 0.529 3 I N 1.986 122.499 120.570 -0.094 0.000 2.163 3 I HA -0.165 4.006 4.170 0.001 0.000 0.243 3 I C 2.155 178.179 176.117 -0.155 0.000 1.085 3 I CA 1.383 62.489 61.300 -0.323 0.000 1.347 3 I CB -1.230 36.355 38.000 -0.693 0.000 1.044 3 I HN 0.376 nan 8.210 nan 0.000 0.408 4 I N 0.446 121.027 120.570 0.018 0.000 2.226 4 I HA -0.300 3.871 4.170 0.001 0.000 0.245 4 I C 2.588 178.911 176.117 0.343 0.000 1.100 4 I CA 1.393 62.897 61.300 0.341 0.000 1.374 4 I CB -0.331 37.880 38.000 0.351 0.000 1.057 4 I HN 0.316 nan 8.210 nan 0.000 0.413 5 E N 0.798 121.118 120.200 0.199 0.000 2.072 5 E HA -0.256 4.095 4.350 0.001 0.000 0.191 5 E C 2.189 178.871 176.600 0.137 0.000 0.985 5 E CA 1.093 57.573 56.400 0.134 0.000 0.801 5 E CB -0.101 29.658 29.700 0.098 0.000 0.750 5 E HN 0.398 nan 8.360 nan 0.000 0.452 6 F N 0.064 120.060 119.950 0.075 0.000 2.126 6 F HA -0.211 4.316 4.527 0.001 0.000 0.299 6 F C 1.946 177.828 175.800 0.136 0.000 1.096 6 F CA 1.924 59.985 58.000 0.102 0.000 1.255 6 F CB -0.310 38.767 39.000 0.127 0.000 0.997 6 F HN 0.244 nan 8.300 nan 0.000 0.479 7 W N 1.332 122.768 121.300 0.227 0.000 2.335 7 W HA -0.216 4.445 4.660 0.001 0.000 0.311 7 W C 1.824 178.379 176.519 0.059 0.000 1.213 7 W CA 2.161 59.625 57.345 0.198 0.000 1.274 7 W CB -0.881 28.767 29.460 0.313 0.000 1.148 7 W HN 0.073 nan 8.180 nan 0.000 0.498 8 L N 0.490 121.462 121.223 -0.420 0.000 2.042 8 L HA -0.222 4.118 4.340 0.001 0.000 0.210 8 L C 2.503 179.123 176.870 -0.416 0.000 1.076 8 L CA 1.999 56.450 54.840 -0.649 0.000 0.749 8 L CB -0.913 40.913 42.059 -0.387 0.000 0.893 8 L HN 0.055 nan 8.230 nan 0.000 0.432 9 E N 0.016 120.039 120.200 -0.296 0.000 2.047 9 E HA -0.189 4.161 4.350 0.001 0.000 0.191 9 E C 2.340 178.764 176.600 -0.294 0.000 0.987 9 E CA 1.095 57.331 56.400 -0.274 0.000 0.799 9 E CB -0.176 29.357 29.700 -0.278 0.000 0.752 9 E HN 0.486 nan 8.360 nan 0.000 0.449 10 A N 1.798 124.417 122.820 -0.334 0.000 1.902 10 A HA -0.264 4.056 4.320 0.001 0.000 0.217 10 A C 2.069 179.556 177.584 -0.163 0.000 1.181 10 A CA 1.843 53.747 52.037 -0.221 0.000 0.623 10 A CB -0.456 18.504 19.000 -0.067 0.000 0.818 10 A HN 0.111 nan 8.150 nan 0.000 0.443 11 K N -0.223 120.042 120.400 -0.224 0.000 2.032 11 K HA -0.136 4.184 4.320 0.001 0.000 0.209 11 K C 2.116 178.598 176.600 -0.197 0.000 1.048 11 K CA 1.508 57.664 56.287 -0.219 0.000 0.927 11 K CB -0.391 31.861 32.500 -0.412 0.000 0.712 11 K HN 0.342 nan 8.250 nan 0.000 0.441 12 A N 0.459 123.144 122.820 -0.225 0.000 1.902 12 A HA -0.127 4.194 4.320 0.001 0.000 0.217 12 A C 2.199 179.689 177.584 -0.158 0.000 1.181 12 A CA 2.139 54.071 52.037 -0.176 0.000 0.623 12 A CB -1.003 17.894 19.000 -0.171 0.000 0.818 12 A HN 0.479 nan 8.150 nan 0.000 0.443 13 T N 0.318 114.762 114.554 -0.183 0.000 2.746 13 T HA -0.072 4.278 4.350 0.001 0.000 0.267 13 T C 1.767 176.326 174.700 -0.236 0.000 1.039 13 T CA 1.513 63.482 62.100 -0.218 0.000 1.142 13 T CB -0.375 68.338 68.868 -0.258 0.000 0.866 13 T HN 0.437 nan 8.240 nan 0.000 0.444 14 I N 1.091 121.549 120.570 -0.185 0.000 2.394 14 I HA -0.129 4.042 4.170 0.001 0.000 0.251 14 I C 2.151 178.205 176.117 -0.105 0.000 1.136 14 I CA 1.011 62.224 61.300 -0.144 0.000 1.425 14 I CB -0.341 37.610 38.000 -0.082 0.000 1.079 14 I HN 0.118 nan 8.210 nan 0.000 0.425 15 D N 0.633 120.973 120.400 -0.099 0.000 2.144 15 D HA -0.153 4.488 4.640 0.001 0.000 0.200 15 D C 2.223 178.489 176.300 -0.057 0.000 0.978 15 D CA 0.885 54.843 54.000 -0.069 0.000 0.833 15 D CB -0.215 40.539 40.800 -0.076 0.000 0.961 15 D HN 0.204 nan 8.370 nan 0.000 0.470 16 R N 0.267 120.719 120.500 -0.080 0.000 2.081 16 R HA -0.040 4.300 4.340 0.001 0.000 0.235 16 R C 2.408 178.682 176.300 -0.044 0.000 1.131 16 R CA 0.656 56.718 56.100 -0.063 0.000 0.960 16 R CB -0.271 29.977 30.300 -0.086 0.000 0.856 16 R HN 0.194 nan 8.270 nan 0.000 0.436 17 L N 0.383 121.560 121.223 -0.077 0.000 2.083 17 L HA -0.194 4.146 4.340 0.001 0.000 0.209 17 L C 2.423 179.321 176.870 0.047 0.000 1.083 17 L CA 1.135 55.951 54.840 -0.039 0.000 0.752 17 L CB -0.342 41.652 42.059 -0.108 0.000 0.899 17 L HN 0.259 nan 8.230 nan 0.000 0.433 18 I N -0.297 120.294 120.570 0.035 0.000 2.226 18 I HA -0.286 3.885 4.170 0.001 0.000 0.245 18 I C 2.470 178.686 176.117 0.164 0.000 1.100 18 I CA 1.411 62.778 61.300 0.113 0.000 1.374 18 I CB -0.246 37.788 38.000 0.056 0.000 1.057 18 I HN 0.319 nan 8.210 nan 0.000 0.413 19 E N 0.205 120.451 120.200 0.077 0.000 2.051 19 E HA -0.236 4.115 4.350 0.001 0.000 0.192 19 E C 2.259 178.889 176.600 0.050 0.000 0.991 19 E CA 0.915 57.346 56.400 0.053 0.000 0.799 19 E CB -0.003 29.709 29.700 0.020 0.000 0.748 19 E HN 0.408 nan 8.360 nan 0.000 0.449 20 Q N -0.088 119.747 119.800 0.058 0.000 2.135 20 Q HA -0.180 4.161 4.340 0.001 0.000 0.204 20 Q C 1.999 178.043 176.000 0.073 0.000 0.981 20 Q CA 1.153 56.988 55.803 0.053 0.000 0.856 20 Q CB -0.420 28.351 28.738 0.056 0.000 0.902 20 Q HN 0.353 nan 8.270 nan 0.000 0.425 21 F N 0.930 120.880 119.950 -0.001 0.000 2.075 21 F HA -0.213 4.315 4.527 0.001 0.000 0.297 21 F C 1.986 177.797 175.800 0.019 0.000 1.113 21 F CA 1.087 59.090 58.000 0.005 0.000 1.218 21 F CB -0.269 38.728 39.000 -0.005 0.000 0.984 21 F HN -0.032 nan 8.300 nan 0.000 0.472 22 L N 0.706 121.776 121.223 -0.255 0.000 1.956 22 L HA -0.330 4.010 4.340 0.001 0.000 0.216 22 L C 2.427 179.144 176.870 -0.256 0.000 1.073 22 L CA 1.769 56.411 54.840 -0.330 0.000 0.762 22 L CB -1.168 40.865 42.059 -0.043 0.000 0.889 22 L HN 0.237 nan 8.230 nan 0.000 0.433 23 N N 0.144 118.771 118.700 -0.121 0.000 2.043 23 N HA -0.183 4.557 4.740 0.001 0.000 0.193 23 N C 1.973 177.430 175.510 -0.088 0.000 1.037 23 N CA 1.912 54.916 53.050 -0.075 0.000 0.851 23 N CB -0.789 37.678 38.487 -0.032 0.000 1.027 23 N HN 0.409 nan 8.380 nan 0.000 0.422 24 S N 0.386 116.031 115.700 -0.092 0.000 2.493 24 S HA -0.104 4.367 4.470 0.001 0.000 0.243 24 S C 0.798 175.335 174.600 -0.105 0.000 0.991 24 S CA 0.167 58.325 58.200 -0.069 0.000 0.957 24 S CB -0.489 62.689 63.200 -0.036 0.000 0.756 24 S HN 0.195 nan 8.310 nan 0.000 0.521 25 N N 2.271 120.844 118.700 -0.211 0.000 2.416 25 N HA 0.112 4.853 4.740 0.001 0.000 0.265 25 N C 1.053 176.517 175.510 -0.077 0.000 1.195 25 N CA -0.147 52.772 53.050 -0.219 0.000 0.943 25 N CB 0.431 38.681 38.487 -0.395 0.000 1.115 25 N HN 0.235 nan 8.380 nan 0.000 0.481 26 R N 1.729 122.220 120.500 -0.015 0.000 2.083 26 R HA -0.097 4.244 4.340 0.001 0.000 0.237 26 R C -0.326 176.032 176.300 0.096 0.000 1.137 26 R CA 0.987 57.129 56.100 0.070 0.000 0.951 26 R CB -0.423 29.927 30.300 0.083 0.000 0.851 26 R HN 0.655 nan 8.270 nan 0.000 0.434 27 D N 1.649 122.000 120.400 -0.082 0.000 2.449 27 D HA -0.121 4.520 4.640 0.001 0.000 0.278 27 D C 1.132 177.254 176.300 -0.298 0.000 1.417 27 D CA 0.192 53.981 54.000 -0.353 0.000 1.192 27 D CB -0.449 40.109 40.800 -0.403 0.000 1.129 27 D HN 0.385 nan 8.370 nan 0.000 0.539 28 W N 2.989 124.235 121.300 -0.090 0.000 2.321 28 W HA -0.243 4.418 4.660 0.000 0.000 0.306 28 W C 1.459 177.928 176.519 -0.084 0.000 1.217 28 W CA 1.332 58.630 57.345 -0.079 0.000 1.257 28 W CB -0.524 28.900 29.460 -0.060 0.000 1.145 28 W HN 0.137 nan 8.180 nan 0.000 0.509 29 D N 1.137 121.224 120.400 -0.522 0.000 2.224 29 D HA -0.173 4.468 4.640 0.001 0.000 0.205 29 D C 1.903 178.047 176.300 -0.259 0.000 0.965 29 D CA 1.234 55.065 54.000 -0.282 0.000 0.852 29 D CB -1.145 39.427 40.800 -0.380 0.000 0.947 29 D HN 0.409 nan 8.370 nan 0.000 0.494 30 L N 0.413 121.422 121.223 -0.358 0.000 2.478 30 L HA 0.007 4.347 4.340 0.001 0.000 0.223 30 L C 2.404 179.171 176.870 -0.171 0.000 1.140 30 L CA 0.073 54.726 54.840 -0.313 0.000 0.842 30 L CB -0.113 41.637 42.059 -0.514 0.000 0.953 30 L HN -0.085 nan 8.230 nan 0.000 0.452 31 V N 0.402 120.238 119.914 -0.130 0.000 2.358 31 V HA -0.283 3.837 4.120 0.001 0.000 0.246 31 V C 2.299 178.377 176.094 -0.026 0.000 1.047 31 V CA 2.112 64.373 62.300 -0.065 0.000 1.035 31 V CB -0.413 31.379 31.823 -0.052 0.000 0.658 31 V HN 0.491 nan 8.190 nan 0.000 0.452 32 D N 0.392 120.772 120.400 -0.033 0.000 2.106 32 D HA -0.247 4.394 4.640 0.001 0.000 0.191 32 D C 2.049 178.327 176.300 -0.036 0.000 0.997 32 D CA 2.280 56.278 54.000 -0.004 0.000 0.834 32 D CB -0.206 40.593 40.800 -0.001 0.000 0.956 32 D HN 0.445 nan 8.370 nan 0.000 0.448 33 I N -0.527 119.924 120.570 -0.197 0.000 2.286 33 I HA -0.191 3.979 4.170 0.001 0.000 0.245 33 I C 1.983 178.058 176.117 -0.070 0.000 1.104 33 I CA 0.861 61.943 61.300 -0.364 0.000 1.397 33 I CB -0.153 37.473 38.000 -0.623 0.000 1.072 33 I HN -0.045 nan 8.210 nan 0.000 0.417 34 S N 0.723 116.416 115.700 -0.012 0.000 2.374 34 S HA -0.214 4.256 4.470 0.001 0.000 0.227 34 S C 2.066 176.742 174.600 0.126 0.000 1.037 34 S CA 1.888 60.147 58.200 0.099 0.000 1.024 34 S CB -0.368 62.928 63.200 0.161 0.000 0.861 34 S HN 0.547 nan 8.310 nan 0.000 0.456 35 S N 0.080 115.844 115.700 0.108 0.000 2.370 35 S HA -0.116 4.354 4.470 0.001 0.000 0.226 35 S C 1.611 176.286 174.600 0.125 0.000 1.033 35 S CA 1.191 59.457 58.200 0.110 0.000 1.011 35 S CB -0.449 62.806 63.200 0.092 0.000 0.852 35 S HN 0.616 nan 8.310 nan 0.000 0.457 36 Y N 1.687 122.026 120.300 0.064 0.000 2.293 36 Y HA -0.014 4.537 4.550 0.001 0.000 0.291 36 Y C 1.852 177.808 175.900 0.093 0.000 1.137 36 Y CA 1.067 59.232 58.100 0.108 0.000 1.202 36 Y CB -0.181 38.415 38.460 0.226 0.000 0.990 36 Y HN 0.210 nan 8.280 nan 0.000 0.537 37 I N -0.785 119.931 120.570 0.243 0.000 2.406 37 I HA -0.247 3.923 4.170 0.001 0.000 0.249 37 I C 1.710 177.867 176.117 0.067 0.000 1.122 37 I CA 0.968 62.365 61.300 0.162 0.000 1.431 37 I CB -0.199 37.887 38.000 0.144 0.000 1.087 37 I HN 0.179 nan 8.210 nan 0.000 0.424 38 L N 0.205 121.466 121.223 0.063 0.000 2.446 38 L HA -0.031 4.309 4.340 0.001 0.000 0.219 38 L C 2.225 179.099 176.870 0.007 0.000 1.116 38 L CA 0.254 55.117 54.840 0.038 0.000 0.844 38 L CB -0.497 41.605 42.059 0.072 0.000 0.970 38 L HN 0.156 nan 8.230 nan 0.000 0.457 39 K N 1.095 121.482 120.400 -0.022 0.000 1.974 39 K HA -0.241 4.079 4.320 0.001 0.000 0.233 39 K C 0.164 176.728 176.600 -0.059 0.000 1.017 39 K CA 2.259 58.504 56.287 -0.070 0.000 1.030 39 K CB -0.078 32.306 32.500 -0.193 0.000 0.728 39 K HN 0.246 nan 8.250 nan 0.000 0.455 40 D N -2.217 118.140 120.400 -0.071 0.000 2.529 40 D HA 0.595 5.236 4.640 0.001 0.000 0.273 40 D C -0.557 175.736 176.300 -0.012 0.000 1.197 40 D CA 0.329 54.303 54.000 -0.043 0.000 1.070 40 D CB 1.675 42.447 40.800 -0.048 0.000 1.134 40 D HN 0.585 nan 8.370 nan 0.000 0.590 41 G N -0.769 108.031 108.800 -0.000 0.000 2.318 41 G HA2 0.045 4.005 3.960 0.001 0.000 0.302 41 G HA3 0.045 4.005 3.960 0.001 0.000 0.302 41 G C -0.120 174.779 174.900 -0.002 0.000 1.633 41 G CA -0.712 44.401 45.100 0.022 0.000 0.965 41 G HN 0.183 nan 8.290 nan 0.000 0.698 42 K N 0.451 120.826 120.400 -0.043 0.000 2.296 42 K HA 0.040 4.361 4.320 0.001 0.000 0.200 42 K C 1.205 177.758 176.600 -0.078 0.000 1.048 42 K CA 0.519 56.745 56.287 -0.103 0.000 0.966 42 K CB -0.085 32.055 32.500 -0.600 0.000 0.754 42 K HN 0.676 nan 8.250 nan 0.000 0.466 43 R N -0.234 120.209 120.500 -0.095 0.000 3.423 43 R HA -0.164 4.177 4.340 0.001 0.000 0.271 43 R C 0.659 176.983 176.300 0.039 0.000 1.093 43 R CA 0.388 56.481 56.100 -0.013 0.000 0.730 43 R CB -3.074 27.245 30.300 0.033 0.000 1.190 43 R HN 0.152 nan 8.270 nan 0.000 0.437 44 F N 0.561 120.547 119.950 0.061 0.000 2.171 44 F HA -0.062 4.465 4.527 0.001 0.000 0.300 44 F C 2.628 178.404 175.800 -0.040 0.000 1.090 44 F CA 1.740 59.745 58.000 0.007 0.000 1.293 44 F CB -0.265 38.666 39.000 -0.115 0.000 1.013 44 F HN 0.092 nan 8.300 nan 0.000 0.486 45 R N -0.204 120.269 120.500 -0.045 0.000 2.066 45 R HA -0.062 4.279 4.340 0.001 0.000 0.232 45 R C 2.617 178.918 176.300 0.001 0.000 1.131 45 R CA 1.268 57.251 56.100 -0.194 0.000 0.955 45 R CB -1.181 28.828 30.300 -0.486 0.000 0.851 45 R HN 0.357 nan 8.270 nan 0.000 0.432 46 G N -0.201 108.613 108.800 0.023 0.000 2.442 46 G HA2 -0.308 3.653 3.960 0.001 0.000 0.219 46 G HA3 -0.308 3.653 3.960 0.001 0.000 0.219 46 G C 1.488 176.503 174.900 0.191 0.000 1.141 46 G CA 1.476 46.628 45.100 0.086 0.000 0.763 46 G HN 0.503 nan 8.290 nan 0.000 0.554 47 T N -0.852 113.861 114.554 0.265 0.000 2.951 47 T HA 0.133 4.484 4.350 0.001 0.000 0.268 47 T C 2.381 177.340 174.700 0.432 0.000 1.073 47 T CA 0.606 62.951 62.100 0.408 0.000 1.134 47 T CB -0.196 69.004 68.868 0.552 0.000 0.884 47 T HN 0.182 nan 8.240 nan 0.000 0.479 48 L N 1.435 122.859 121.223 0.336 0.000 2.141 48 L HA -0.052 4.289 4.340 0.001 0.000 0.209 48 L C 3.035 180.158 176.870 0.421 0.000 1.094 48 L CA 1.463 56.508 54.840 0.342 0.000 0.763 48 L CB -0.761 41.519 42.059 0.368 0.000 0.908 48 L HN 0.523 nan 8.230 nan 0.000 0.437 49 N N 0.765 119.662 118.700 0.328 0.000 2.039 49 N HA -0.230 4.510 4.740 0.001 0.000 0.193 49 N C 1.993 177.687 175.510 0.306 0.000 1.044 49 N CA 1.628 54.852 53.050 0.290 0.000 0.847 49 N CB -0.053 38.558 38.487 0.206 0.000 1.030 49 N HN 0.244 nan 8.380 nan 0.000 0.422 50 M N -0.286 119.518 119.600 0.340 0.000 2.149 50 M HA -0.153 4.327 4.480 0.001 0.000 0.261 50 M C 2.122 178.644 176.300 0.370 0.000 1.064 50 M CA 1.390 56.923 55.300 0.390 0.000 1.102 50 M CB -0.514 32.365 32.600 0.465 0.000 1.369 50 M HN 0.185 nan 8.290 nan 0.000 0.408 51 F N 0.753 120.785 119.950 0.135 0.000 2.075 51 F HA -0.210 4.318 4.527 0.001 0.000 0.297 51 F C 1.825 177.403 175.800 -0.370 0.000 1.113 51 F CA 1.681 59.435 58.000 -0.408 0.000 1.218 51 F CB -0.451 38.161 39.000 -0.647 0.000 0.984 51 F HN -0.077 nan 8.300 nan 0.000 0.472 52 F N 0.431 120.278 119.950 -0.171 0.000 2.365 52 F HA -0.112 4.416 4.527 0.001 0.000 0.300 52 F C 2.490 178.163 175.800 -0.212 0.000 1.090 52 F CA 1.542 59.388 58.000 -0.256 0.000 1.408 52 F CB -1.319 37.706 39.000 0.043 0.000 1.060 52 F HN -0.071 nan 8.300 nan 0.000 0.534 53 T N -0.580 114.008 114.554 0.057 0.000 2.708 53 T HA -0.133 4.218 4.350 0.001 0.000 0.266 53 T C 2.293 176.936 174.700 -0.095 0.000 1.037 53 T CA 1.545 63.668 62.100 0.037 0.000 1.146 53 T CB -0.538 68.392 68.868 0.104 0.000 0.865 53 T HN 0.023 nan 8.240 nan 0.000 0.435 54 V N 1.594 121.381 119.914 -0.211 0.000 2.427 54 V HA -0.071 4.049 4.120 0.001 0.000 0.248 54 V C 2.800 178.441 176.094 -0.754 0.000 1.051 54 V CA 1.465 63.565 62.300 -0.333 0.000 1.048 54 V CB -1.049 30.647 31.823 -0.211 0.000 0.666 54 V HN 0.511 nan 8.190 nan 0.000 0.456 55 A N -0.697 121.454 122.820 -1.114 0.000 2.067 55 A HA -0.034 4.286 4.320 0.001 0.000 0.219 55 A C 2.048 179.375 177.584 -0.428 0.000 1.158 55 A CA 1.209 52.458 52.037 -1.313 0.000 0.661 55 A CB -0.379 17.825 19.000 -1.326 0.000 0.801 55 A HN 0.525 nan 8.150 nan 0.000 0.452 56 L N -1.772 119.320 121.223 -0.219 0.000 2.592 56 L HA 0.220 4.561 4.340 0.001 0.000 0.227 56 L C 1.696 178.409 176.870 -0.262 0.000 1.127 56 L CA 0.607 55.351 54.840 -0.159 0.000 0.884 56 L CB 0.164 42.151 42.059 -0.121 0.000 1.065 56 L HN 0.576 nan 8.230 nan 0.000 0.457 57 G N -0.794 107.915 108.800 -0.152 0.000 2.232 57 G HA2 -0.222 3.738 3.960 0.001 0.000 0.226 57 G HA3 -0.222 3.738 3.960 0.001 0.000 0.226 57 G C 0.687 175.614 174.900 0.045 0.000 0.996 57 G CA -0.235 44.852 45.100 -0.022 0.000 0.626 57 G HN 0.477 nan 8.290 nan 0.000 0.509 58 G N -0.236 108.591 108.800 0.044 0.000 2.631 58 G HA2 0.396 4.356 3.960 0.001 0.000 0.271 58 G HA3 0.396 4.356 3.960 0.001 0.000 0.271 58 G C -0.525 174.401 174.900 0.043 0.000 1.302 58 G CA 0.573 45.714 45.100 0.069 0.000 1.002 58 G HN 0.322 nan 8.290 nan 0.000 0.519 59 D N -0.267 120.160 120.400 0.044 0.000 2.329 59 D HA 0.169 4.809 4.640 0.001 0.000 0.232 59 D C 1.643 177.952 176.300 0.016 0.000 1.088 59 D CA -0.661 53.354 54.000 0.024 0.000 0.835 59 D CB 1.126 41.928 40.800 0.003 0.000 1.078 59 D HN 0.038 nan 8.370 nan 0.000 0.495 60 I N 4.133 124.729 120.570 0.045 0.000 2.290 60 I HA -0.334 3.836 4.170 0.001 0.000 0.253 60 I C 2.226 178.309 176.117 -0.056 0.000 1.112 60 I CA 1.397 62.755 61.300 0.095 0.000 1.377 60 I CB -0.533 37.569 38.000 0.170 0.000 1.060 60 I HN 0.400 nan 8.210 nan 0.000 0.428 61 K N 0.343 120.566 120.400 -0.295 0.000 2.211 61 K HA -0.128 4.193 4.320 0.001 0.000 0.203 61 K C 1.340 177.625 176.600 -0.526 0.000 1.050 61 K CA 1.293 57.079 56.287 -0.835 0.000 0.945 61 K CB -0.272 31.923 32.500 -0.509 0.000 0.732 61 K HN 0.403 nan 8.250 nan 0.000 0.451 62 D N 0.365 120.676 120.400 -0.148 0.000 2.363 62 D HA -0.066 4.575 4.640 0.001 0.000 0.220 62 D C 1.665 178.094 176.300 0.215 0.000 0.994 62 D CA 0.887 54.910 54.000 0.039 0.000 0.890 62 D CB 0.236 41.095 40.800 0.097 0.000 0.906 62 D HN 0.201 nan 8.370 nan 0.000 0.530 63 S N -0.593 115.231 115.700 0.207 0.000 2.524 63 S HA -0.074 4.396 4.470 0.001 0.000 0.216 63 S C 1.776 176.630 174.600 0.422 0.000 0.987 63 S CA -0.228 58.170 58.200 0.330 0.000 0.909 63 S CB -0.267 63.106 63.200 0.288 0.000 0.781 63 S HN 0.038 nan 8.310 nan 0.000 0.521 64 Y N 2.874 123.258 120.300 0.140 0.000 2.114 64 Y HA -0.029 4.522 4.550 0.001 0.000 0.282 64 Y C 2.814 178.749 175.900 0.059 0.000 1.165 64 Y CA 0.676 58.826 58.100 0.083 0.000 1.148 64 Y CB -1.427 37.063 38.460 0.049 0.000 0.972 64 Y HN 0.431 nan 8.280 nan 0.000 0.504 65 G N -0.862 108.060 108.800 0.203 0.000 2.418 65 G HA2 -0.176 3.785 3.960 0.001 0.000 0.217 65 G HA3 -0.176 3.785 3.960 0.001 0.000 0.217 65 G C 2.082 177.031 174.900 0.083 0.000 1.158 65 G CA 0.943 46.062 45.100 0.031 0.000 0.771 65 G HN 0.545 nan 8.290 nan 0.000 0.545 66 G N 1.045 110.021 108.800 0.294 0.000 2.402 66 G HA2 0.085 4.045 3.960 0.001 0.000 0.216 66 G HA3 0.085 4.045 3.960 0.001 0.000 0.216 66 G C 2.074 177.060 174.900 0.143 0.000 1.162 66 G CA 1.466 46.747 45.100 0.303 0.000 0.777 66 G HN 0.624 nan 8.290 nan 0.000 0.539 67 A N 0.543 123.458 122.820 0.159 0.000 1.892 67 A HA -0.050 4.270 4.320 0.001 0.000 0.218 67 A C 2.363 179.957 177.584 0.017 0.000 1.188 67 A CA 1.886 53.981 52.037 0.097 0.000 0.631 67 A CB -0.518 18.551 19.000 0.114 0.000 0.822 67 A HN 0.459 nan 8.150 nan 0.000 0.447 68 L N -0.371 120.847 121.223 -0.009 0.000 1.988 68 L HA -0.016 4.324 4.340 0.001 0.000 0.207 68 L C 2.752 179.540 176.870 -0.137 0.000 1.071 68 L CA 2.400 57.186 54.840 -0.090 0.000 0.744 68 L CB -1.080 40.914 42.059 -0.108 0.000 0.893 68 L HN 0.353 nan 8.230 nan 0.000 0.433 69 A N -0.126 122.619 122.820 -0.124 0.000 1.903 69 A HA -0.262 4.058 4.320 0.001 0.000 0.219 69 A C 2.295 179.805 177.584 -0.124 0.000 1.191 69 A CA 2.475 54.421 52.037 -0.153 0.000 0.638 69 A CB -1.091 17.846 19.000 -0.106 0.000 0.823 69 A HN 0.569 nan 8.150 nan 0.000 0.451 70 I N -0.609 119.920 120.570 -0.068 0.000 2.099 70 I HA -0.242 3.929 4.170 0.001 0.000 0.239 70 I C 2.496 178.581 176.117 -0.053 0.000 1.066 70 I CA 1.557 62.821 61.300 -0.060 0.000 1.324 70 I CB -0.429 37.549 38.000 -0.036 0.000 1.037 70 I HN 0.277 nan 8.210 nan 0.000 0.401 71 E N 0.621 120.793 120.200 -0.046 0.000 2.204 71 E HA -0.160 4.190 4.350 0.001 0.000 0.195 71 E C 2.212 178.792 176.600 -0.033 0.000 0.990 71 E CA 1.160 57.551 56.400 -0.015 0.000 0.821 71 E CB -0.189 29.498 29.700 -0.022 0.000 0.750 71 E HN 0.566 nan 8.360 nan 0.000 0.477 72 I N 0.360 120.864 120.570 -0.111 0.000 2.353 72 I HA -0.225 3.945 4.170 0.001 0.000 0.248 72 I C 2.302 178.344 176.117 -0.125 0.000 1.119 72 I CA 0.624 61.831 61.300 -0.154 0.000 1.417 72 I CB -0.107 37.721 38.000 -0.285 0.000 1.078 72 I HN 0.050 nan 8.210 nan 0.000 0.421 73 L N -0.302 120.846 121.223 -0.125 0.000 2.141 73 L HA -0.238 4.103 4.340 0.001 0.000 0.209 73 L C 2.673 179.511 176.870 -0.052 0.000 1.094 73 L CA 1.192 55.954 54.840 -0.131 0.000 0.763 73 L CB -0.750 41.217 42.059 -0.153 0.000 0.908 73 L HN 0.395 nan 8.230 nan 0.000 0.437 74 H N -0.520 118.487 119.070 -0.105 0.000 2.307 74 H HA -0.126 4.431 4.556 0.001 0.000 0.303 74 H C 2.357 177.663 175.328 -0.038 0.000 1.073 74 H CA 1.598 57.602 56.048 -0.075 0.000 1.338 74 H CB 0.431 30.140 29.762 -0.088 0.000 1.389 74 H HN 0.214 nan 8.280 nan 0.000 0.503 75 S N 0.531 116.171 115.700 -0.100 0.000 2.374 75 S HA -0.194 4.277 4.470 0.001 0.000 0.227 75 S C 2.358 176.902 174.600 -0.093 0.000 1.037 75 S CA 1.079 59.212 58.200 -0.112 0.000 1.024 75 S CB -0.408 62.776 63.200 -0.028 0.000 0.861 75 S HN 0.604 nan 8.310 nan 0.000 0.456 76 A N 1.431 124.207 122.820 -0.072 0.000 1.969 76 A HA -0.084 4.237 4.320 0.001 0.000 0.218 76 A C 2.344 179.901 177.584 -0.044 0.000 1.169 76 A CA 1.864 53.876 52.037 -0.041 0.000 0.635 76 A CB -0.796 18.169 19.000 -0.058 0.000 0.810 76 A HN 0.628 nan 8.150 nan 0.000 0.445 77 S N -0.151 115.497 115.700 -0.086 0.000 2.406 77 S HA -0.027 4.444 4.470 0.001 0.000 0.228 77 S C 1.890 176.448 174.600 -0.070 0.000 1.020 77 S CA 1.170 59.334 58.200 -0.060 0.000 0.965 77 S CB -0.634 62.537 63.200 -0.048 0.000 0.798 77 S HN 0.449 nan 8.310 nan 0.000 0.488 78 L N 1.414 122.549 121.223 -0.148 0.000 2.027 78 L HA 0.009 4.349 4.340 0.001 0.000 0.206 78 L C 3.267 180.144 176.870 0.012 0.000 1.074 78 L CA 1.196 55.980 54.840 -0.092 0.000 0.745 78 L CB -0.953 41.015 42.059 -0.151 0.000 0.898 78 L HN 0.471 nan 8.230 nan 0.000 0.433 79 A N 0.163 123.003 122.820 0.033 0.000 1.940 79 A HA -0.176 4.145 4.320 0.001 0.000 0.219 79 A C 2.250 179.895 177.584 0.101 0.000 1.176 79 A CA 1.549 53.653 52.037 0.111 0.000 0.631 79 A CB -0.629 18.440 19.000 0.116 0.000 0.814 79 A HN 0.382 nan 8.150 nan 0.000 0.446 80 L N -1.286 119.964 121.223 0.045 0.000 2.095 80 L HA -0.167 4.173 4.340 0.001 0.000 0.204 80 L C 2.681 179.551 176.870 -0.000 0.000 1.080 80 L CA 0.982 55.834 54.840 0.019 0.000 0.759 80 L CB -0.709 41.361 42.059 0.019 0.000 0.914 80 L HN 0.453 nan 8.230 nan 0.000 0.439 81 C N 0.116 119.424 119.300 0.012 0.000 2.413 81 C HA -0.170 4.291 4.460 0.001 0.000 0.276 81 C C 2.385 177.381 174.990 0.008 0.000 1.248 81 C CA 0.578 59.602 59.018 0.010 0.000 1.742 81 C CB -0.812 26.944 27.740 0.026 0.000 2.017 81 C HN 0.542 nan 8.230 nan 0.000 0.481 82 D N 0.675 121.111 120.400 0.060 0.000 2.218 82 D HA -0.069 4.572 4.640 0.001 0.000 0.204 82 D C 1.899 178.164 176.300 -0.057 0.000 0.976 82 D CA 1.083 55.163 54.000 0.132 0.000 0.853 82 D CB -0.266 40.724 40.800 0.317 0.000 0.939 82 D HN 0.511 nan 8.370 nan 0.000 0.481 83 I N 0.049 120.503 120.570 -0.194 0.000 2.235 83 I HA -0.183 3.987 4.170 0.001 0.000 0.241 83 I C 2.443 178.339 176.117 -0.368 0.000 1.085 83 I CA 0.383 61.375 61.300 -0.513 0.000 1.378 83 I CB -0.163 37.652 38.000 -0.308 0.000 1.076 83 I HN -0.144 nan 8.210 nan 0.000 0.415 84 V N 1.060 120.861 119.914 -0.189 0.000 2.252 84 V HA -0.328 3.792 4.120 0.001 0.000 0.249 84 V C 1.666 177.684 176.094 -0.126 0.000 1.056 84 V CA 2.108 64.328 62.300 -0.132 0.000 1.022 84 V CB -0.571 31.212 31.823 -0.066 0.000 0.641 84 V HN 0.431 nan 8.190 nan 0.000 0.445 85 D N -0.834 119.508 120.400 -0.096 0.000 2.340 85 D HA 0.095 4.736 4.640 0.001 0.000 0.220 85 D C 1.037 177.290 176.300 -0.079 0.000 1.039 85 D CA 0.003 53.966 54.000 -0.063 0.000 0.866 85 D CB 0.195 40.986 40.800 -0.015 0.000 0.913 85 D HN 0.290 nan 8.370 nan 0.000 0.523 86 L N 1.705 122.813 121.223 -0.192 0.000 3.826 86 L HA -0.224 4.116 4.340 0.001 0.000 0.566 86 L C -0.950 175.989 176.870 0.115 0.000 1.217 86 L CA 0.353 55.035 54.840 -0.264 0.000 0.823 86 L CB -0.822 41.092 42.059 -0.242 0.000 1.381 86 L HN -0.102 nan 8.230 nan 0.000 0.825 87 D N 1.399 121.976 120.400 0.295 0.000 2.278 87 D HA 0.713 5.354 4.640 0.001 0.000 0.245 87 D C 0.747 177.353 176.300 0.509 0.000 1.052 87 D CA 0.161 54.359 54.000 0.330 0.000 0.834 87 D CB 1.963 42.880 40.800 0.195 0.000 1.194 87 D HN 0.330 nan 8.370 nan 0.000 0.481 88 A N 2.659 125.643 122.820 0.274 0.000 2.238 88 A HA 0.236 4.557 4.320 0.001 0.000 0.210 88 A C 0.723 178.284 177.584 -0.038 0.000 1.179 88 A CA 0.583 52.623 52.037 0.005 0.000 0.827 88 A CB -0.203 18.752 19.000 -0.075 0.000 0.856 88 A HN 0.574 nan 8.150 nan 0.000 0.488 89 T N -4.247 110.334 114.554 0.045 0.000 2.900 89 T HA 0.605 4.956 4.350 0.001 0.000 0.295 89 T C -0.108 174.629 174.700 0.062 0.000 1.044 89 T CA -0.778 61.341 62.100 0.032 0.000 0.995 89 T CB 1.777 70.658 68.868 0.022 0.000 1.072 89 T HN -0.072 nan 8.240 nan 0.000 0.473 90 R N 0.757 121.288 120.500 0.052 0.000 2.586 90 R HA 0.314 4.655 4.340 0.001 0.000 0.336 90 R C 0.555 176.880 176.300 0.042 0.000 1.060 90 R CA -0.328 55.805 56.100 0.056 0.000 1.079 90 R CB -0.593 29.738 30.300 0.052 0.000 1.317 90 R HN 0.935 nan 8.270 nan 0.000 0.568 91 R N -0.668 119.853 120.500 0.036 0.000 3.493 91 R HA -0.144 4.197 4.340 0.001 0.000 0.297 91 R C -0.236 176.076 176.300 0.020 0.000 1.145 91 R CA 0.673 56.792 56.100 0.032 0.000 0.792 91 R CB -1.701 28.626 30.300 0.045 0.000 1.368 91 R HN 0.475 nan 8.270 nan 0.000 0.454 92 G N -0.049 108.757 108.800 0.011 0.000 2.325 92 G HA2 0.024 3.984 3.960 0.001 0.000 0.214 92 G HA3 0.024 3.984 3.960 0.001 0.000 0.214 92 G C -0.862 174.031 174.900 -0.011 0.000 1.087 92 G CA -0.031 45.069 45.100 0.000 0.000 0.811 92 G HN 0.378 nan 8.290 nan 0.000 0.486 93 D N -0.694 119.707 120.400 0.001 0.000 2.983 93 D HA 0.135 4.776 4.640 0.001 0.000 0.269 93 D C -0.233 176.093 176.300 0.044 0.000 1.121 93 D CA -0.620 53.391 54.000 0.019 0.000 0.724 93 D CB 1.002 41.779 40.800 -0.038 0.000 1.381 93 D HN 0.188 nan 8.370 nan 0.000 0.442 94 K N 0.371 120.819 120.400 0.080 0.000 2.180 94 K HA 0.627 4.948 4.320 0.001 0.000 0.251 94 K C 0.089 176.703 176.600 0.024 0.000 1.014 94 K CA -0.438 55.836 56.287 -0.022 0.000 0.913 94 K CB 0.663 33.098 32.500 -0.108 0.000 1.008 94 K HN 0.377 nan 8.250 nan 0.000 0.490 95 A N 0.896 123.623 122.820 -0.155 0.000 2.316 95 A HA 0.425 4.746 4.320 0.001 0.000 0.284 95 A C 1.147 178.646 177.584 -0.141 0.000 1.115 95 A CA 0.195 52.176 52.037 -0.094 0.000 0.812 95 A CB 0.736 19.650 19.000 -0.144 0.000 1.064 95 A HN 0.842 nan 8.150 nan 0.000 0.489 96 A N 2.454 125.364 122.820 0.150 0.000 1.896 96 A HA -0.229 4.091 4.320 0.001 0.000 0.220 96 A C 1.939 179.585 177.584 0.103 0.000 1.206 96 A CA 2.335 54.495 52.037 0.206 0.000 0.647 96 A CB -1.191 18.007 19.000 0.331 0.000 0.828 96 A HN 1.365 nan 8.150 nan 0.000 0.455 97 W N 0.136 121.479 121.300 0.073 0.000 2.363 97 W HA -0.101 4.560 4.660 0.001 0.000 0.296 97 W C 1.557 178.063 176.519 -0.023 0.000 1.212 97 W CA 1.393 58.759 57.345 0.035 0.000 1.260 97 W CB -1.596 27.876 29.460 0.019 0.000 1.131 97 W HN 0.159 nan 8.180 nan 0.000 0.530 98 V N 2.177 121.482 119.914 -1.016 0.000 2.252 98 V HA -0.343 3.778 4.120 0.001 0.000 0.249 98 V C 2.612 178.406 176.094 -0.500 0.000 1.056 98 V CA 2.650 64.404 62.300 -0.911 0.000 1.022 98 V CB -1.322 29.939 31.823 -0.936 0.000 0.641 98 V HN 0.105 nan 8.190 nan 0.000 0.445 99 V N -1.653 117.920 119.914 -0.568 0.000 2.809 99 V HA -0.138 3.983 4.120 0.001 0.000 0.256 99 V C 1.655 177.199 176.094 -0.917 0.000 1.080 99 V CA 1.655 63.475 62.300 -0.800 0.000 1.102 99 V CB -0.650 30.433 31.823 -1.234 0.000 0.705 99 V HN 0.664 nan 8.190 nan 0.000 0.475 100 Y N -0.602 119.607 120.300 -0.152 0.000 2.540 100 Y HA 0.577 5.128 4.550 0.001 0.000 0.257 100 Y C 1.160 177.066 175.900 0.010 0.000 1.090 100 Y CA -0.049 58.010 58.100 -0.068 0.000 1.242 100 Y CB 0.522 38.946 38.460 -0.061 0.000 1.325 100 Y HN 0.216 nan 8.280 nan 0.000 0.544 101 G N 1.128 110.021 108.800 0.155 0.000 2.721 101 G HA2 -0.255 3.706 3.960 0.001 0.000 0.686 101 G HA3 -0.255 3.706 3.960 0.001 0.000 0.686 101 G C 0.197 175.224 174.900 0.212 0.000 1.236 101 G CA -0.207 45.005 45.100 0.187 0.000 0.786 101 G HN 0.146 nan 8.290 nan 0.000 0.616 102 N N 0.396 119.210 118.700 0.190 0.000 2.094 102 N HA -0.144 4.596 4.740 0.001 0.000 0.191 102 N C 2.315 177.812 175.510 -0.022 0.000 1.023 102 N CA 1.609 54.708 53.050 0.083 0.000 0.857 102 N CB -0.245 38.234 38.487 -0.013 0.000 1.013 102 N HN 0.697 nan 8.380 nan 0.000 0.426 103 R N 1.338 121.824 120.500 -0.024 0.000 2.103 103 R HA -0.118 4.223 4.340 0.001 0.000 0.234 103 R C 2.102 178.347 176.300 -0.091 0.000 1.132 103 R CA 1.766 57.798 56.100 -0.114 0.000 0.925 103 R CB 0.004 30.347 30.300 0.072 0.000 0.842 103 R HN 0.212 nan 8.270 nan 0.000 0.430 104 K N -0.164 120.311 120.400 0.125 0.000 2.009 104 K HA -0.148 4.172 4.320 0.001 0.000 0.210 104 K C 2.100 178.769 176.600 0.115 0.000 1.049 104 K CA 1.906 58.307 56.287 0.191 0.000 0.929 104 K CB -0.405 32.184 32.500 0.148 0.000 0.714 104 K HN 0.249 nan 8.250 nan 0.000 0.440 105 V N -0.192 119.778 119.914 0.092 0.000 2.324 105 V HA -0.261 3.860 4.120 0.001 0.000 0.250 105 V C 2.032 178.154 176.094 0.045 0.000 1.060 105 V CA 1.678 64.031 62.300 0.089 0.000 1.042 105 V CB -0.765 31.153 31.823 0.157 0.000 0.650 105 V HN 0.236 nan 8.190 nan 0.000 0.450 106 I N -0.946 119.590 120.570 -0.057 0.000 2.252 106 I HA -0.129 4.042 4.170 0.001 0.000 0.245 106 I C 2.558 178.649 176.117 -0.042 0.000 1.102 106 I CA 1.804 63.037 61.300 -0.111 0.000 1.385 106 I CB -0.420 37.422 38.000 -0.263 0.000 1.064 106 I HN 0.249 nan 8.210 nan 0.000 0.414 107 F N 0.378 120.361 119.950 0.056 0.000 2.075 107 F HA -0.229 4.299 4.527 0.001 0.000 0.297 107 F C 2.440 178.282 175.800 0.070 0.000 1.113 107 F CA 1.104 59.135 58.000 0.052 0.000 1.218 107 F CB -0.883 38.129 39.000 0.020 0.000 0.984 107 F HN -0.053 nan 8.300 nan 0.000 0.472 108 I N -0.110 120.606 120.570 0.243 0.000 2.248 108 I HA -0.332 3.838 4.170 0.001 0.000 0.248 108 I C 2.373 178.620 176.117 0.217 0.000 1.107 108 I CA 1.747 63.154 61.300 0.178 0.000 1.373 108 I CB -1.449 36.599 38.000 0.080 0.000 1.055 108 I HN 0.197 nan 8.210 nan 0.000 0.418 109 T N 0.905 115.549 114.554 0.150 0.000 2.777 109 T HA -0.146 4.205 4.350 0.001 0.000 0.266 109 T C 1.462 176.230 174.700 0.113 0.000 1.040 109 T CA 1.552 63.715 62.100 0.105 0.000 1.141 109 T CB -0.225 68.685 68.868 0.069 0.000 0.868 109 T HN 0.317 nan 8.240 nan 0.000 0.444 110 N N 0.061 118.862 118.700 0.169 0.000 2.573 110 N HA -0.021 4.720 4.740 0.001 0.000 0.187 110 N C 1.087 176.708 175.510 0.185 0.000 1.107 110 N CA 0.410 53.572 53.050 0.187 0.000 0.918 110 N CB -0.135 38.494 38.487 0.236 0.000 0.966 110 N HN 0.553 nan 8.380 nan 0.000 0.448 111 Y N 0.229 120.569 120.300 0.067 0.000 2.301 111 Y HA 0.237 4.787 4.550 0.001 0.000 0.295 111 Y C 1.607 177.516 175.900 0.016 0.000 1.126 111 Y CA 0.647 58.771 58.100 0.040 0.000 1.154 111 Y CB -0.231 38.248 38.460 0.032 0.000 1.075 111 Y HN -0.084 nan 8.280 nan 0.000 0.534 112 L N 0.150 121.283 121.223 -0.149 0.000 2.083 112 L HA -0.199 4.142 4.340 0.001 0.000 0.209 112 L C 2.306 178.997 176.870 -0.299 0.000 1.083 112 L CA 1.403 56.086 54.840 -0.262 0.000 0.752 112 L CB -0.496 41.533 42.059 -0.051 0.000 0.899 112 L HN 0.304 nan 8.230 nan 0.000 0.433 113 I N -0.217 120.198 120.570 -0.258 0.000 2.142 113 I HA -0.206 3.965 4.170 0.001 0.000 0.240 113 I C -0.325 175.558 176.117 -0.390 0.000 1.078 113 I CA 1.405 62.465 61.300 -0.399 0.000 1.343 113 I CB -1.530 36.147 38.000 -0.539 0.000 1.046 113 I HN 0.204 nan 8.210 nan 0.000 0.405 114 P HA -0.123 nan 4.420 nan 0.000 0.215 114 P C 1.642 178.813 177.300 -0.215 0.000 1.153 114 P CA 1.550 64.541 63.100 -0.181 0.000 0.853 114 P CB -0.164 31.491 31.700 -0.075 0.000 0.788 115 T N 0.009 114.373 114.554 -0.317 0.000 2.607 115 T HA -0.233 4.117 4.350 0.001 0.000 0.267 115 T C 1.930 176.485 174.700 -0.243 0.000 1.049 115 T CA 2.076 63.998 62.100 -0.296 0.000 1.162 115 T CB -1.208 67.407 68.868 -0.421 0.000 0.863 115 T HN 0.058 nan 8.240 nan 0.000 0.424 116 A N 1.149 123.794 122.820 -0.292 0.000 1.917 116 A HA -0.101 4.220 4.320 0.001 0.000 0.219 116 A C 2.359 179.825 177.584 -0.196 0.000 1.182 116 A CA 1.534 53.414 52.037 -0.263 0.000 0.633 116 A CB -1.007 17.827 19.000 -0.276 0.000 0.819 116 A HN 0.512 nan 8.150 nan 0.000 0.448 117 L N -1.527 119.578 121.223 -0.196 0.000 2.046 117 L HA -0.202 4.138 4.340 0.001 0.000 0.208 117 L C 2.778 179.590 176.870 -0.097 0.000 1.077 117 L CA 1.792 56.553 54.840 -0.131 0.000 0.747 117 L CB -0.454 41.540 42.059 -0.109 0.000 0.896 117 L HN 0.450 nan 8.230 nan 0.000 0.432 118 R N 0.968 121.408 120.500 -0.100 0.000 2.083 118 R HA -0.166 4.175 4.340 0.001 0.000 0.237 118 R C 2.134 178.381 176.300 -0.088 0.000 1.137 118 R CA 1.662 57.718 56.100 -0.075 0.000 0.951 118 R CB -0.515 29.749 30.300 -0.061 0.000 0.851 118 R HN 0.241 nan 8.270 nan 0.000 0.434 119 I N 0.120 120.624 120.570 -0.109 0.000 2.264 119 I HA -0.293 3.878 4.170 0.001 0.000 0.248 119 I C 2.109 178.129 176.117 -0.162 0.000 1.111 119 I CA 1.394 62.619 61.300 -0.126 0.000 1.382 119 I CB -0.245 37.671 38.000 -0.140 0.000 1.060 119 I HN 0.231 nan 8.210 nan 0.000 0.418 120 I N 0.002 120.499 120.570 -0.121 0.000 2.315 120 I HA -0.259 3.912 4.170 0.001 0.000 0.248 120 I C 2.682 178.739 176.117 -0.101 0.000 1.117 120 I CA 1.014 62.266 61.300 -0.079 0.000 1.404 120 I CB -0.425 37.565 38.000 -0.017 0.000 1.071 120 I HN 0.368 nan 8.210 nan 0.000 0.419 121 Q N 0.833 120.580 119.800 -0.090 0.000 2.079 121 Q HA -0.157 4.184 4.340 0.001 0.000 0.200 121 Q C 2.105 178.049 176.000 -0.094 0.000 0.974 121 Q CA 2.173 57.934 55.803 -0.071 0.000 0.840 121 Q CB -0.232 28.479 28.738 -0.047 0.000 0.898 121 Q HN 0.381 nan 8.270 nan 0.000 0.430 122 T N 0.771 115.255 114.554 -0.116 0.000 2.643 122 T HA -0.079 4.272 4.350 0.001 0.000 0.264 122 T C 2.045 176.629 174.700 -0.193 0.000 1.045 122 T CA 1.766 63.795 62.100 -0.119 0.000 1.155 122 T CB -0.268 68.540 68.868 -0.101 0.000 0.863 122 T HN 0.309 nan 8.240 nan 0.000 0.420 123 S N 0.318 115.807 115.700 -0.351 0.000 2.399 123 S HA -0.065 4.406 4.470 0.001 0.000 0.231 123 S C 1.225 175.409 174.600 -0.694 0.000 1.022 123 S CA 1.140 58.956 58.200 -0.639 0.000 0.983 123 S CB -0.242 62.319 63.200 -1.065 0.000 0.803 123 S HN 0.590 nan 8.310 nan 0.000 0.480 124 Y N 0.022 120.279 120.300 -0.071 0.000 2.448 124 Y HA 0.469 5.020 4.550 0.001 0.000 0.257 124 Y C 1.215 177.049 175.900 -0.109 0.000 1.089 124 Y CA -0.218 57.822 58.100 -0.100 0.000 1.245 124 Y CB 0.122 38.441 38.460 -0.236 0.000 1.282 124 Y HN 0.294 nan 8.280 nan 0.000 0.529 125 G N 0.506 109.309 108.800 0.006 0.000 2.592 125 G HA2 -0.196 3.765 3.960 0.001 0.000 0.684 125 G HA3 -0.196 3.765 3.960 0.001 0.000 0.684 125 G C -0.200 174.687 174.900 -0.022 0.000 1.291 125 G CA -0.212 44.886 45.100 -0.003 0.000 0.891 125 G HN 0.015 nan 8.290 nan 0.000 0.544 126 D N -0.474 119.924 120.400 -0.004 0.000 2.117 126 D HA -0.051 4.589 4.640 0.001 0.000 0.198 126 D C 1.820 178.135 176.300 0.024 0.000 0.982 126 D CA 1.599 55.603 54.000 0.006 0.000 0.828 126 D CB -0.159 40.648 40.800 0.013 0.000 0.967 126 D HN 0.521 nan 8.370 nan 0.000 0.464 127 D N 0.473 120.905 120.400 0.053 0.000 2.117 127 D HA -0.092 4.549 4.640 0.001 0.000 0.197 127 D C 2.012 178.386 176.300 0.123 0.000 0.987 127 D CA 1.547 55.629 54.000 0.137 0.000 0.829 127 D CB 0.019 40.956 40.800 0.228 0.000 0.961 127 D HN 0.096 nan 8.370 nan 0.000 0.460 128 A N 0.014 122.769 122.820 -0.110 0.000 1.902 128 A HA -0.111 4.209 4.320 0.001 0.000 0.217 128 A C 2.126 179.629 177.584 -0.135 0.000 1.181 128 A CA 1.384 53.147 52.037 -0.457 0.000 0.623 128 A CB -0.897 17.565 19.000 -0.897 0.000 0.818 128 A HN 0.392 nan 8.150 nan 0.000 0.443 129 L N 0.560 121.742 121.223 -0.068 0.000 2.017 129 L HA -0.171 4.170 4.340 0.001 0.000 0.208 129 L C 1.786 178.676 176.870 0.034 0.000 1.073 129 L CA 2.559 57.392 54.840 -0.013 0.000 0.745 129 L CB -0.997 41.059 42.059 -0.005 0.000 0.894 129 L HN 0.481 nan 8.230 nan 0.000 0.432 130 N N -1.481 117.249 118.700 0.050 0.000 2.120 130 N HA -0.175 4.565 4.740 0.001 0.000 0.188 130 N C 1.512 177.074 175.510 0.086 0.000 1.024 130 N CA 1.724 54.818 53.050 0.072 0.000 0.852 130 N CB -0.183 38.348 38.487 0.072 0.000 1.003 130 N HN 0.395 nan 8.380 nan 0.000 0.424 131 T N -0.158 114.454 114.554 0.096 0.000 2.720 131 T HA -0.103 4.248 4.350 0.001 0.000 0.268 131 T C 2.020 176.777 174.700 0.094 0.000 1.037 131 T CA 1.185 63.350 62.100 0.108 0.000 1.144 131 T CB -0.257 68.704 68.868 0.154 0.000 0.864 131 T HN 0.172 nan 8.240 nan 0.000 0.444 132 S N 1.040 116.785 115.700 0.075 0.000 2.383 132 S HA 0.049 4.520 4.470 0.001 0.000 0.227 132 S C 2.028 176.714 174.600 0.144 0.000 1.026 132 S CA 0.747 58.992 58.200 0.074 0.000 0.981 132 S CB -0.369 62.846 63.200 0.025 0.000 0.818 132 S HN 0.437 nan 8.310 nan 0.000 0.472 133 I N 1.347 122.015 120.570 0.164 0.000 2.315 133 I HA -0.168 4.002 4.170 0.001 0.000 0.248 133 I C 2.668 178.907 176.117 0.204 0.000 1.117 133 I CA 1.229 62.681 61.300 0.253 0.000 1.404 133 I CB -0.268 37.844 38.000 0.186 0.000 1.071 133 I HN 0.352 nan 8.210 nan 0.000 0.419 134 E N 1.502 121.782 120.200 0.132 0.000 2.106 134 E HA -0.184 4.166 4.350 0.001 0.000 0.192 134 E C 2.299 178.968 176.600 0.114 0.000 0.984 134 E CA 1.004 57.462 56.400 0.096 0.000 0.806 134 E CB -0.004 29.740 29.700 0.073 0.000 0.750 134 E HN 0.447 nan 8.360 nan 0.000 0.458 135 L N -0.098 121.204 121.223 0.133 0.000 2.201 135 L HA -0.109 4.232 4.340 0.001 0.000 0.212 135 L C 2.296 179.289 176.870 0.205 0.000 1.105 135 L CA 0.578 55.496 54.840 0.131 0.000 0.775 135 L CB -0.474 41.646 42.059 0.101 0.000 0.913 135 L HN 0.413 nan 8.230 nan 0.000 0.440 136 W N 1.665 122.974 121.300 0.014 0.000 2.379 136 W HA -0.186 4.474 4.660 0.001 0.000 0.307 136 W C 2.546 179.073 176.519 0.014 0.000 1.200 136 W CA 1.386 58.739 57.345 0.012 0.000 1.297 136 W CB -0.321 29.144 29.460 0.008 0.000 1.140 136 W HN 0.001 nan 8.180 nan 0.000 0.507 137 K N 0.250 120.713 120.400 0.105 0.000 2.026 137 K HA -0.205 4.116 4.320 0.001 0.000 0.208 137 K C 1.653 178.258 176.600 0.008 0.000 1.048 137 K CA 2.050 58.293 56.287 -0.073 0.000 0.929 137 K CB -0.601 31.855 32.500 -0.073 0.000 0.713 137 K HN -0.086 nan 8.250 nan 0.000 0.439 138 D N 0.285 120.718 120.400 0.056 0.000 2.116 138 D HA -0.140 4.500 4.640 0.001 0.000 0.193 138 D C 1.794 178.132 176.300 0.063 0.000 0.998 138 D CA 1.647 55.678 54.000 0.052 0.000 0.836 138 D CB -0.501 40.335 40.800 0.060 0.000 0.951 138 D HN 0.284 nan 8.370 nan 0.000 0.449 139 T N -0.061 114.559 114.554 0.110 0.000 2.720 139 T HA -0.163 4.187 4.350 0.001 0.000 0.268 139 T C 2.108 176.866 174.700 0.097 0.000 1.037 139 T CA 1.872 64.045 62.100 0.121 0.000 1.144 139 T CB -0.334 68.646 68.868 0.187 0.000 0.864 139 T HN 0.258 nan 8.240 nan 0.000 0.444 140 S N 1.118 116.870 115.700 0.086 0.000 2.402 140 S HA -0.060 4.410 4.470 0.001 0.000 0.229 140 S C 2.143 176.755 174.600 0.020 0.000 1.021 140 S CA 0.828 59.053 58.200 0.041 0.000 0.974 140 S CB -0.778 62.403 63.200 -0.032 0.000 0.800 140 S HN 0.308 nan 8.310 nan 0.000 0.484 141 V N 2.158 122.080 119.914 0.013 0.000 2.515 141 V HA 0.008 4.128 4.120 0.001 0.000 0.250 141 V C 2.871 178.967 176.094 0.004 0.000 1.058 141 V CA 1.615 63.922 62.300 0.012 0.000 1.064 141 V CB -1.606 30.224 31.823 0.011 0.000 0.675 141 V HN 0.661 nan 8.190 nan 0.000 0.461 142 G N -0.144 108.662 108.800 0.009 0.000 2.404 142 G HA2 -0.180 3.780 3.960 0.001 0.000 0.215 142 G HA3 -0.180 3.780 3.960 0.001 0.000 0.215 142 G C 1.793 176.684 174.900 -0.015 0.000 1.174 142 G CA 0.953 46.048 45.100 -0.007 0.000 0.780 142 G HN 0.580 nan 8.290 nan 0.000 0.537 143 A N 0.424 123.252 122.820 0.012 0.000 1.908 143 A HA 0.014 4.335 4.320 0.001 0.000 0.218 143 A C 2.353 179.936 177.584 -0.002 0.000 1.181 143 A CA 1.781 53.825 52.037 0.012 0.000 0.627 143 A CB -0.482 18.536 19.000 0.031 0.000 0.818 143 A HN 0.447 nan 8.150 nan 0.000 0.445 144 L N 0.104 121.331 121.223 0.007 0.000 1.955 144 L HA -0.166 4.175 4.340 0.001 0.000 0.213 144 L C 2.378 179.214 176.870 -0.057 0.000 1.072 144 L CA 2.238 57.098 54.840 0.034 0.000 0.755 144 L CB -0.663 41.439 42.059 0.072 0.000 0.888 144 L HN 0.377 nan 8.230 nan 0.000 0.432 145 R N -0.467 119.927 120.500 -0.176 0.000 2.355 145 R HA -0.175 4.166 4.340 0.001 0.000 0.219 145 R C 1.374 177.425 176.300 -0.415 0.000 1.107 145 R CA 1.071 56.868 56.100 -0.505 0.000 1.021 145 R CB -0.574 29.538 30.300 -0.315 0.000 0.852 145 R HN 0.494 nan 8.270 nan 0.000 0.475 146 D N -0.113 120.174 120.400 -0.188 0.000 2.347 146 D HA -0.026 4.614 4.640 0.001 0.000 0.213 146 D C 1.570 177.832 176.300 -0.064 0.000 0.985 146 D CA 0.362 54.304 54.000 -0.097 0.000 0.879 146 D CB 0.268 41.047 40.800 -0.035 0.000 0.919 146 D HN 0.022 nan 8.370 nan 0.000 0.526 147 M N -0.178 119.385 119.600 -0.061 0.000 2.081 147 M HA -0.062 4.419 4.480 0.001 0.000 0.261 147 M C -0.073 176.302 176.300 0.126 0.000 1.075 147 M CA 1.036 56.379 55.300 0.071 0.000 1.133 147 M CB 0.034 32.755 32.600 0.201 0.000 1.330 147 M HN 0.080 nan 8.290 nan 0.000 0.414 148 Y N -0.191 120.123 120.300 0.023 0.000 2.958 148 Y HA 0.446 4.996 4.550 0.001 0.000 0.336 148 Y C -0.157 175.768 175.900 0.042 0.000 1.160 148 Y CA -2.241 55.875 58.100 0.026 0.000 1.292 148 Y CB -1.715 36.757 38.460 0.021 0.000 1.306 148 Y HN 0.295 nan 8.280 nan 0.000 0.547 149 D N -0.816 119.574 120.400 -0.017 0.000 2.396 149 D HA -0.082 4.559 4.640 0.001 0.000 0.255 149 D C 0.573 176.908 176.300 0.059 0.000 1.224 149 D CA 0.315 54.309 54.000 -0.011 0.000 0.894 149 D CB -0.148 40.683 40.800 0.052 0.000 0.939 149 D HN 0.489 nan 8.370 nan 0.000 0.506 150 N N -0.143 118.614 118.700 0.095 0.000 2.021 150 N HA -0.181 4.560 4.740 0.001 0.000 0.198 150 N C 0.572 176.135 175.510 0.088 0.000 1.041 150 N CA 1.581 54.693 53.050 0.104 0.000 0.862 150 N CB -0.008 38.562 38.487 0.139 0.000 1.048 150 N HN 0.234 nan 8.380 nan 0.000 0.427 151 S N -2.020 113.735 115.700 0.093 0.000 2.732 151 S HA 0.363 4.834 4.470 0.001 0.000 0.293 151 S C -1.684 172.972 174.600 0.094 0.000 1.159 151 S CA -0.672 57.586 58.200 0.097 0.000 0.847 151 S CB 0.969 64.224 63.200 0.092 0.000 1.169 151 S HN 0.296 nan 8.310 nan 0.000 0.501 152 D N 0.432 120.904 120.400 0.120 0.000 2.767 152 D HA -0.151 4.489 4.640 0.001 0.000 0.239 152 D C 0.105 176.478 176.300 0.121 0.000 1.103 152 D CA 0.753 54.819 54.000 0.110 0.000 0.710 152 D CB -1.239 39.596 40.800 0.059 0.000 1.084 152 D HN 0.594 nan 8.370 nan 0.000 0.435 153 Y N 1.007 121.358 120.300 0.085 0.000 2.053 153 Y HA -0.271 4.279 4.550 0.001 0.000 0.277 153 Y C 2.226 178.182 175.900 0.094 0.000 1.159 153 Y CA 1.969 60.129 58.100 0.100 0.000 1.125 153 Y CB -0.185 38.372 38.460 0.162 0.000 0.969 153 Y HN 0.260 nan 8.280 nan 0.000 0.492 154 I N 0.356 120.986 120.570 0.101 0.000 2.208 154 I HA -0.301 3.870 4.170 0.001 0.000 0.245 154 I C 2.474 178.536 176.117 -0.091 0.000 1.097 154 I CA 1.894 63.179 61.300 -0.025 0.000 1.363 154 I CB -1.237 36.858 38.000 0.159 0.000 1.051 154 I HN 0.251 nan 8.210 nan 0.000 0.413 155 R N 1.176 121.667 120.500 -0.016 0.000 2.090 155 R HA -0.083 4.257 4.340 0.001 0.000 0.228 155 R C 2.265 178.526 176.300 -0.065 0.000 1.110 155 R CA 1.907 57.996 56.100 -0.018 0.000 0.973 155 R CB -0.936 29.378 30.300 0.023 0.000 0.869 155 R HN 0.245 nan 8.270 nan 0.000 0.440 156 T N 1.649 116.146 114.554 -0.095 0.000 2.708 156 T HA -0.115 4.236 4.350 0.001 0.000 0.266 156 T C 1.700 176.312 174.700 -0.147 0.000 1.037 156 T CA 1.792 63.822 62.100 -0.117 0.000 1.146 156 T CB -0.328 68.468 68.868 -0.121 0.000 0.865 156 T HN 0.522 nan 8.240 nan 0.000 0.435 157 I N -0.034 120.380 120.570 -0.261 0.000 2.546 157 I HA 0.052 4.222 4.170 0.001 0.000 0.255 157 I C 2.431 178.469 176.117 -0.131 0.000 1.163 157 I CA 1.294 62.455 61.300 -0.231 0.000 1.457 157 I CB -0.450 37.312 38.000 -0.398 0.000 1.092 157 I HN 0.165 nan 8.210 nan 0.000 0.434 158 E N 2.006 122.127 120.200 -0.132 0.000 2.051 158 E HA -0.197 4.153 4.350 0.001 0.000 0.192 158 E C 2.271 178.857 176.600 -0.023 0.000 0.991 158 E CA 1.628 57.979 56.400 -0.082 0.000 0.799 158 E CB -0.074 29.584 29.700 -0.070 0.000 0.748 158 E HN 0.630 nan 8.360 nan 0.000 0.449 159 L N 0.540 121.751 121.223 -0.020 0.000 2.027 159 L HA -0.142 4.199 4.340 0.001 0.000 0.206 159 L C 2.824 179.713 176.870 0.032 0.000 1.074 159 L CA 1.363 56.209 54.840 0.010 0.000 0.745 159 L CB -0.394 41.665 42.059 0.001 0.000 0.898 159 L HN 0.091 nan 8.230 nan 0.000 0.433 160 K N -0.498 119.911 120.400 0.015 0.000 2.025 160 K HA -0.126 4.195 4.320 0.001 0.000 0.207 160 K C 1.728 178.379 176.600 0.085 0.000 1.049 160 K CA 1.951 58.263 56.287 0.041 0.000 0.933 160 K CB 0.077 32.587 32.500 0.017 0.000 0.714 160 K HN 0.164 nan 8.250 nan 0.000 0.438 161 T N -1.256 113.356 114.554 0.096 0.000 3.026 161 T HA 0.119 4.470 4.350 0.001 0.000 0.245 161 T C 1.618 176.471 174.700 0.256 0.000 1.004 161 T CA 0.366 62.578 62.100 0.186 0.000 1.069 161 T CB 0.403 69.398 68.868 0.211 0.000 1.005 161 T HN 0.415 nan 8.240 nan 0.000 0.472 162 G N 1.511 110.397 108.800 0.143 0.000 2.432 162 G HA2 -0.172 3.789 3.960 0.001 0.000 0.219 162 G HA3 -0.172 3.789 3.960 0.001 0.000 0.219 162 G C 1.745 176.744 174.900 0.166 0.000 1.135 162 G CA 1.091 46.276 45.100 0.142 0.000 0.767 162 G HN 0.466 nan 8.290 nan 0.000 0.550 163 S N 0.284 116.054 115.700 0.117 0.000 2.374 163 S HA -0.148 4.322 4.470 0.001 0.000 0.227 163 S C 2.136 176.791 174.600 0.092 0.000 1.037 163 S CA 1.211 59.468 58.200 0.095 0.000 1.024 163 S CB -0.296 62.959 63.200 0.092 0.000 0.861 163 S HN 0.241 nan 8.310 nan 0.000 0.456 164 L N 0.701 121.975 121.223 0.084 0.000 2.093 164 L HA 0.117 4.458 4.340 0.001 0.000 0.208 164 L C 1.759 178.581 176.870 -0.079 0.000 1.085 164 L CA 1.519 56.348 54.840 -0.018 0.000 0.755 164 L CB -0.937 41.078 42.059 -0.073 0.000 0.904 164 L HN 0.212 nan 8.230 nan 0.000 0.435 165 F N 0.087 120.020 119.950 -0.027 0.000 2.134 165 F HA -0.201 4.327 4.527 0.001 0.000 0.299 165 F C 2.363 178.159 175.800 -0.007 0.000 1.097 165 F CA 1.502 59.488 58.000 -0.023 0.000 1.264 165 F CB -0.389 38.590 39.000 -0.035 0.000 1.001 165 F HN 0.025 nan 8.300 nan 0.000 0.479 166 K N -0.221 120.273 120.400 0.156 0.000 2.097 166 K HA -0.190 4.131 4.320 0.001 0.000 0.206 166 K C 1.937 178.569 176.600 0.053 0.000 1.049 166 K CA 1.208 57.535 56.287 0.067 0.000 0.933 166 K CB -0.466 32.056 32.500 0.038 0.000 0.717 166 K HN 0.167 nan 8.250 nan 0.000 0.442 167 L N 0.990 122.241 121.223 0.048 0.000 2.027 167 L HA -0.141 4.199 4.340 0.001 0.000 0.206 167 L C 1.976 178.869 176.870 0.039 0.000 1.074 167 L CA 1.758 56.621 54.840 0.037 0.000 0.745 167 L CB -0.533 41.533 42.059 0.013 0.000 0.898 167 L HN -0.014 nan 8.230 nan 0.000 0.433 168 S N -0.755 114.957 115.700 0.021 0.000 2.365 168 S HA -0.236 4.234 4.470 0.001 0.000 0.225 168 S C 1.875 176.542 174.600 0.111 0.000 1.039 168 S CA 2.020 60.250 58.200 0.051 0.000 1.033 168 S CB -0.911 62.291 63.200 0.004 0.000 0.887 168 S HN 0.799 nan 8.310 nan 0.000 0.447 169 T N -0.170 114.441 114.554 0.096 0.000 2.851 169 T HA 0.073 4.424 4.350 0.001 0.000 0.262 169 T C 1.786 176.480 174.700 -0.010 0.000 1.043 169 T CA 0.983 63.097 62.100 0.024 0.000 1.140 169 T CB -0.840 67.966 68.868 -0.104 0.000 0.872 169 T HN 0.152 nan 8.240 nan 0.000 0.446 170 V N 1.391 121.311 119.914 0.011 0.000 2.407 170 V HA 0.002 4.123 4.120 0.001 0.000 0.248 170 V C 2.511 178.686 176.094 0.135 0.000 1.055 170 V CA 1.452 63.772 62.300 0.032 0.000 1.049 170 V CB -0.670 31.197 31.823 0.073 0.000 0.662 170 V HN 0.561 nan 8.190 nan 0.000 0.455 171 L N 0.523 121.824 121.223 0.130 0.000 2.275 171 L HA -0.078 4.263 4.340 0.001 0.000 0.215 171 L C 2.576 179.450 176.870 0.006 0.000 1.119 171 L CA 1.522 56.416 54.840 0.092 0.000 0.790 171 L CB -0.601 41.442 42.059 -0.026 0.000 0.919 171 L HN 0.593 nan 8.230 nan 0.000 0.443 172 S N -0.294 115.436 115.700 0.050 0.000 2.481 172 S HA -0.039 4.432 4.470 0.001 0.000 0.231 172 S C 2.077 176.696 174.600 0.031 0.000 0.996 172 S CA 0.591 58.827 58.200 0.060 0.000 0.942 172 S CB -0.070 63.221 63.200 0.150 0.000 0.768 172 S HN 0.332 nan 8.310 nan 0.000 0.520 173 A N 0.703 123.518 122.820 -0.009 0.000 1.930 173 A HA 0.118 4.438 4.320 0.001 0.000 0.217 173 A C 1.863 179.392 177.584 -0.091 0.000 1.175 173 A CA 1.035 53.016 52.037 -0.093 0.000 0.627 173 A CB -0.837 18.013 19.000 -0.249 0.000 0.815 173 A HN 0.610 nan 8.150 nan 0.000 0.443 174 Y N -0.381 119.873 120.300 -0.077 0.000 2.176 174 Y HA 0.105 4.656 4.550 0.001 0.000 0.291 174 Y C 2.954 178.779 175.900 -0.126 0.000 1.122 174 Y CA 0.701 58.743 58.100 -0.098 0.000 1.128 174 Y CB -0.795 37.506 38.460 -0.265 0.000 1.005 174 Y HN 0.264 nan 8.280 nan 0.000 0.509 175 A N 0.138 122.895 122.820 -0.104 0.000 1.948 175 A HA -0.257 4.064 4.320 0.001 0.000 0.220 175 A C 2.269 179.914 177.584 0.101 0.000 1.177 175 A CA 2.425 54.475 52.037 0.022 0.000 0.636 175 A CB -1.173 17.835 19.000 0.014 0.000 0.815 175 A HN 0.494 nan 8.150 nan 0.000 0.449 176 S N -2.053 113.704 115.700 0.096 0.000 2.593 176 S HA 0.117 4.588 4.470 0.001 0.000 0.217 176 S C 0.481 175.190 174.600 0.182 0.000 0.966 176 S CA 0.616 58.906 58.200 0.150 0.000 0.914 176 S CB 0.020 63.316 63.200 0.161 0.000 0.776 176 S HN 0.437 nan 8.310 nan 0.000 0.523 177 K N 1.007 121.458 120.400 0.085 0.000 3.167 177 K HA -0.157 4.164 4.320 0.001 0.000 0.272 177 K C -0.821 175.645 176.600 -0.223 0.000 1.137 177 K CA 0.743 57.008 56.287 -0.037 0.000 0.800 177 K CB -2.920 29.533 32.500 -0.078 0.000 1.253 177 K HN 0.719 nan 8.250 nan 0.000 0.497 178 H N -0.729 118.329 119.070 -0.020 0.000 2.779 178 H HA 0.075 4.632 4.556 0.001 0.000 0.230 178 H C 0.785 176.058 175.328 -0.091 0.000 1.365 178 H CA -0.418 55.598 56.048 -0.053 0.000 1.086 178 H CB 0.003 29.717 29.762 -0.081 0.000 2.038 178 H HN 0.260 nan 8.280 nan 0.000 0.558 179 Y N 1.788 121.990 120.300 -0.163 0.000 2.446 179 Y HA -0.258 4.292 4.550 0.001 0.000 0.287 179 Y C 1.922 177.703 175.900 -0.199 0.000 1.159 179 Y CA 1.433 59.371 58.100 -0.269 0.000 1.297 179 Y CB 0.008 38.309 38.460 -0.265 0.000 0.974 179 Y HN 0.207 nan 8.280 nan 0.000 0.557 180 N N -0.314 118.307 118.700 -0.132 0.000 2.453 180 N HA -0.129 4.612 4.740 0.001 0.000 0.183 180 N C 1.383 176.743 175.510 -0.250 0.000 1.041 180 N CA 1.540 54.482 53.050 -0.181 0.000 0.900 180 N CB -0.328 38.117 38.487 -0.071 0.000 0.961 180 N HN 0.471 nan 8.380 nan 0.000 0.443 181 T N -3.190 111.212 114.554 -0.253 0.000 3.144 181 T HA 0.132 4.483 4.350 0.001 0.000 0.249 181 T C 1.492 176.002 174.700 -0.317 0.000 1.089 181 T CA -0.167 61.772 62.100 -0.269 0.000 0.989 181 T CB 0.057 68.765 68.868 -0.268 0.000 0.992 181 T HN 0.106 nan 8.240 nan 0.000 0.540 182 K N 1.186 121.316 120.400 -0.450 0.000 2.049 182 K HA -0.286 4.035 4.320 0.001 0.000 0.219 182 K C 2.279 178.707 176.600 -0.285 0.000 1.056 182 K CA 2.044 58.054 56.287 -0.462 0.000 0.946 182 K CB -0.134 31.928 32.500 -0.730 0.000 0.723 182 K HN 0.270 nan 8.250 nan 0.000 0.453 183 Q N 0.241 119.888 119.800 -0.255 0.000 2.123 183 Q HA -0.147 4.193 4.340 0.001 0.000 0.199 183 Q C 2.198 178.098 176.000 -0.166 0.000 0.966 183 Q CA 1.453 57.151 55.803 -0.175 0.000 0.845 183 Q CB -0.114 28.537 28.738 -0.145 0.000 0.907 183 Q HN 0.530 nan 8.270 nan 0.000 0.439 184 Q N -0.450 119.239 119.800 -0.186 0.000 2.050 184 Q HA -0.096 4.244 4.340 0.001 0.000 0.202 184 Q C 1.985 177.870 176.000 -0.192 0.000 0.980 184 Q CA 1.093 56.789 55.803 -0.179 0.000 0.840 184 Q CB -0.016 28.595 28.738 -0.212 0.000 0.898 184 Q HN 0.263 nan 8.270 nan 0.000 0.424 185 M N 0.093 119.564 119.600 -0.214 0.000 2.213 185 M HA -0.126 4.355 4.480 0.001 0.000 0.263 185 M C 2.052 178.248 176.300 -0.174 0.000 1.062 185 M CA 1.325 56.498 55.300 -0.212 0.000 1.105 185 M CB -0.836 31.645 32.600 -0.198 0.000 1.385 185 M HN 0.246 nan 8.290 nan 0.000 0.417 186 L N -0.260 120.873 121.223 -0.151 0.000 2.056 186 L HA -0.232 4.109 4.340 0.001 0.000 0.207 186 L C 1.925 178.688 176.870 -0.178 0.000 1.078 186 L CA 1.085 55.853 54.840 -0.120 0.000 0.749 186 L CB -0.560 41.442 42.059 -0.096 0.000 0.901 186 L HN 0.232 nan 8.230 nan 0.000 0.433 187 D N -0.806 119.450 120.400 -0.240 0.000 2.219 187 D HA -0.120 4.521 4.640 0.001 0.000 0.205 187 D C 2.266 178.220 176.300 -0.576 0.000 0.970 187 D CA 0.785 54.511 54.000 -0.457 0.000 0.851 187 D CB 0.007 40.588 40.800 -0.365 0.000 0.943 187 D HN 0.083 nan 8.370 nan 0.000 0.488 188 V N 0.918 120.687 119.914 -0.242 0.000 2.237 188 V HA -0.176 3.944 4.120 0.001 0.000 0.245 188 V C 2.571 178.680 176.094 0.024 0.000 1.046 188 V CA 2.131 64.413 62.300 -0.030 0.000 1.007 188 V CB -1.045 30.702 31.823 -0.127 0.000 0.638 188 V HN 0.254 nan 8.190 nan 0.000 0.445 189 G N -0.681 108.101 108.800 -0.029 0.000 2.448 189 G HA2 -0.298 3.663 3.960 0.001 0.000 0.219 189 G HA3 -0.298 3.663 3.960 0.001 0.000 0.219 189 G C 1.627 176.539 174.900 0.021 0.000 1.127 189 G CA 1.045 46.197 45.100 0.087 0.000 0.766 189 G HN 0.523 nan 8.290 nan 0.000 0.552 190 K N -0.723 119.596 120.400 -0.135 0.000 2.057 190 K HA -0.087 4.233 4.320 0.001 0.000 0.206 190 K C 2.136 178.667 176.600 -0.116 0.000 1.050 190 K CA 0.903 57.084 56.287 -0.177 0.000 0.935 190 K CB -0.247 32.064 32.500 -0.315 0.000 0.715 190 K HN 0.311 nan 8.250 nan 0.000 0.439 191 Y N 1.427 121.748 120.300 0.035 0.000 2.163 191 Y HA -0.121 4.430 4.550 0.001 0.000 0.288 191 Y C 2.171 178.004 175.900 -0.111 0.000 1.136 191 Y CA 0.747 58.873 58.100 0.044 0.000 1.147 191 Y CB -0.751 37.852 38.460 0.238 0.000 0.987 191 Y HN -0.017 nan 8.280 nan 0.000 0.509 192 L N -0.841 120.404 121.223 0.036 0.000 2.042 192 L HA -0.173 4.167 4.340 0.001 0.000 0.210 192 L C 2.620 179.160 176.870 -0.549 0.000 1.076 192 L CA 1.488 56.217 54.840 -0.185 0.000 0.749 192 L CB -1.189 40.849 42.059 -0.034 0.000 0.893 192 L HN 0.324 nan 8.230 nan 0.000 0.432 193 G N 0.026 108.416 108.800 -0.684 0.000 2.422 193 G HA2 -0.169 3.792 3.960 0.001 0.000 0.218 193 G HA3 -0.169 3.792 3.960 0.001 0.000 0.218 193 G C 1.602 176.253 174.900 -0.415 0.000 1.140 193 G CA 0.435 44.954 45.100 -0.967 0.000 0.775 193 G HN 0.273 nan 8.290 nan 0.000 0.545 194 I N 0.232 120.623 120.570 -0.299 0.000 2.286 194 I HA -0.037 4.134 4.170 0.001 0.000 0.245 194 I C 2.588 178.586 176.117 -0.197 0.000 1.104 194 I CA 0.573 61.702 61.300 -0.285 0.000 1.397 194 I CB -0.093 37.594 38.000 -0.522 0.000 1.072 194 I HN 0.127 nan 8.210 nan 0.000 0.417 195 I N -0.210 120.256 120.570 -0.173 0.000 2.252 195 I HA -0.343 3.827 4.170 0.001 0.000 0.245 195 I C 2.602 178.685 176.117 -0.057 0.000 1.102 195 I CA 1.604 62.864 61.300 -0.067 0.000 1.385 195 I CB -0.333 37.624 38.000 -0.071 0.000 1.064 195 I HN 0.221 nan 8.210 nan 0.000 0.414 196 Y N 1.419 121.554 120.300 -0.275 0.000 2.181 196 Y HA -0.358 4.193 4.550 0.001 0.000 0.288 196 Y C 2.687 178.526 175.900 -0.102 0.000 1.146 196 Y CA 2.073 60.031 58.100 -0.236 0.000 1.164 196 Y CB -0.129 38.086 38.460 -0.407 0.000 0.982 196 Y HN 0.131 nan 8.280 nan 0.000 0.515 197 Q N -0.240 119.600 119.800 0.066 0.000 2.123 197 Q HA -0.124 4.217 4.340 0.001 0.000 0.199 197 Q C 2.350 178.400 176.000 0.083 0.000 0.966 197 Q CA 1.660 57.513 55.803 0.083 0.000 0.845 197 Q CB -0.741 28.043 28.738 0.076 0.000 0.907 197 Q HN 0.443 nan 8.270 nan 0.000 0.439 198 V N -0.000 119.969 119.914 0.092 0.000 2.295 198 V HA -0.214 3.906 4.120 0.001 0.000 0.246 198 V C 1.948 178.128 176.094 0.143 0.000 1.049 198 V CA 1.537 63.964 62.300 0.210 0.000 1.024 198 V CB -0.372 31.556 31.823 0.174 0.000 0.648 198 V HN 0.428 nan 8.190 nan 0.000 0.447 199 I N 0.527 121.110 120.570 0.021 0.000 2.286 199 I HA -0.187 3.984 4.170 0.001 0.000 0.248 199 I C 2.347 178.482 176.117 0.029 0.000 1.115 199 I CA 2.194 63.493 61.300 -0.001 0.000 1.392 199 I CB -1.461 36.460 38.000 -0.132 0.000 1.065 199 I HN 0.480 nan 8.210 nan 0.000 0.418 200 D N 0.933 121.272 120.400 -0.103 0.000 2.144 200 D HA -0.195 4.446 4.640 0.001 0.000 0.200 200 D C 1.670 177.993 176.300 0.040 0.000 0.978 200 D CA 1.245 55.181 54.000 -0.107 0.000 0.833 200 D CB 0.085 40.764 40.800 -0.201 0.000 0.961 200 D HN 0.195 nan 8.370 nan 0.000 0.470 201 D N -0.794 119.690 120.400 0.140 0.000 2.149 201 D HA -0.125 4.516 4.640 0.001 0.000 0.201 201 D C 1.721 178.183 176.300 0.270 0.000 0.972 201 D CA 0.413 54.536 54.000 0.206 0.000 0.835 201 D CB -0.509 40.490 40.800 0.331 0.000 0.966 201 D HN 0.263 nan 8.370 nan 0.000 0.476 202 F N 1.929 121.963 119.950 0.140 0.000 2.046 202 F HA -0.246 4.281 4.527 0.001 0.000 0.297 202 F C 2.200 178.064 175.800 0.106 0.000 1.123 202 F CA 1.178 59.262 58.000 0.140 0.000 1.199 202 F CB -0.628 38.398 39.000 0.045 0.000 0.972 202 F HN -0.218 nan 8.300 nan 0.000 0.474 203 V N 0.754 120.652 119.914 -0.027 0.000 2.546 203 V HA -0.338 3.783 4.120 0.001 0.000 0.254 203 V C 1.918 177.918 176.094 -0.156 0.000 1.076 203 V CA 2.207 64.412 62.300 -0.159 0.000 1.087 203 V CB -0.912 30.880 31.823 -0.052 0.000 0.674 203 V HN 0.349 nan 8.190 nan 0.000 0.470 204 D N -1.243 119.095 120.400 -0.104 0.000 2.149 204 D HA -0.126 4.515 4.640 0.001 0.000 0.201 204 D C 1.969 178.124 176.300 -0.243 0.000 0.972 204 D CA 1.185 55.092 54.000 -0.156 0.000 0.835 204 D CB -0.242 40.460 40.800 -0.164 0.000 0.966 204 D HN 0.541 nan 8.370 nan 0.000 0.476 205 Y N 0.652 120.809 120.300 -0.239 0.000 2.439 205 Y HA 0.031 4.582 4.550 0.001 0.000 0.292 205 Y C 1.730 177.452 175.900 -0.298 0.000 1.130 205 Y CA 0.935 58.829 58.100 -0.344 0.000 1.254 205 Y CB 0.219 38.443 38.460 -0.394 0.000 1.000 205 Y HN -0.116 nan 8.280 nan 0.000 0.554 206 K N -0.709 119.586 120.400 -0.175 0.000 2.372 206 K HA 0.101 4.422 4.320 0.001 0.000 0.200 206 K C 0.889 177.423 176.600 -0.110 0.000 1.022 206 K CA 0.963 57.155 56.287 -0.158 0.000 1.125 206 K CB 0.296 32.602 32.500 -0.324 0.000 0.855 206 K HN 0.290 nan 8.250 nan 0.000 0.524 207 T N -2.893 111.596 114.554 -0.109 0.000 3.186 207 T HA 0.246 4.597 4.350 0.001 0.000 0.292 207 T C -0.008 174.649 174.700 -0.070 0.000 0.915 207 T CA -0.548 61.506 62.100 -0.076 0.000 0.902 207 T CB 0.329 69.153 68.868 -0.073 0.000 1.192 207 T HN -0.120 nan 8.240 nan 0.000 0.563 208 K N 0.873 121.215 120.400 -0.096 0.000 2.509 208 K HA 0.554 4.874 4.320 0.001 0.000 0.266 208 K C -1.093 175.447 176.600 -0.100 0.000 0.987 208 K CA -1.120 55.110 56.287 -0.095 0.000 0.868 208 K CB 2.065 34.492 32.500 -0.122 0.000 1.421 208 K HN -0.049 nan 8.250 nan 0.000 0.444 209 K N 0.866 121.221 120.400 -0.076 0.000 2.382 209 K HA 0.045 4.365 4.320 0.001 0.000 0.275 209 K C 1.039 177.580 176.600 -0.098 0.000 1.009 209 K CA -0.194 56.060 56.287 -0.056 0.000 0.970 209 K CB 0.839 33.318 32.500 -0.034 0.000 0.934 209 K HN 0.288 nan 8.250 nan 0.000 0.479 210 V N 2.810 122.694 119.914 -0.050 0.000 2.453 210 V HA -0.278 3.842 4.120 0.001 0.000 0.252 210 V C 1.645 177.667 176.094 -0.120 0.000 1.068 210 V CA 1.896 64.164 62.300 -0.053 0.000 1.070 210 V CB -0.613 31.294 31.823 0.140 0.000 0.664 210 V HN 0.707 nan 8.190 nan 0.000 0.461 211 E N -0.084 120.063 120.200 -0.088 0.000 2.028 211 E HA -0.125 4.226 4.350 0.001 0.000 0.190 211 E C 2.185 178.719 176.600 -0.111 0.000 0.984 211 E CA 0.908 57.248 56.400 -0.100 0.000 0.800 211 E CB -0.412 29.252 29.700 -0.059 0.000 0.758 211 E HN 0.526 nan 8.360 nan 0.000 0.448 212 E N 0.551 120.693 120.200 -0.096 0.000 2.396 212 E HA -0.093 4.257 4.350 0.001 0.000 0.200 212 E C 0.549 177.074 176.600 -0.125 0.000 1.023 212 E CA 0.416 56.761 56.400 -0.091 0.000 0.857 212 E CB -0.234 29.423 29.700 -0.071 0.000 0.775 212 E HN 0.359 nan 8.360 nan 0.000 0.525 213 I N 2.647 123.104 120.570 -0.189 0.000 2.638 213 I HA -0.004 4.166 4.170 0.001 0.000 0.286 213 I C 0.575 176.583 176.117 -0.181 0.000 1.088 213 I CA 0.145 61.292 61.300 -0.255 0.000 1.397 213 I CB 0.541 38.254 38.000 -0.478 0.000 1.414 213 I HN -0.016 nan 8.210 nan 0.000 0.566 214 D N 3.541 123.860 120.400 -0.135 0.000 2.764 214 D HA 0.481 5.122 4.640 0.001 0.000 0.293 214 D C -0.260 176.025 176.300 -0.026 0.000 1.287 214 D CA 0.252 54.209 54.000 -0.072 0.000 0.768 214 D CB 1.137 41.902 40.800 -0.059 0.000 1.288 214 D HN 0.791 nan 8.370 nan 0.000 0.426 215 G N 0.425 109.228 108.800 0.004 0.000 2.513 215 G HA2 -0.176 3.785 3.960 0.001 0.000 0.227 215 G HA3 -0.176 3.785 3.960 0.001 0.000 0.227 215 G C 0.972 175.920 174.900 0.080 0.000 1.176 215 G CA 1.519 46.639 45.100 0.033 0.000 0.967 215 G HN 1.524 nan 8.290 nan 0.000 0.587 216 S N 0.503 116.275 115.700 0.120 0.000 2.371 216 S HA 0.281 4.752 4.470 0.001 0.000 0.224 216 S C 2.745 177.565 174.600 0.365 0.000 1.029 216 S CA 2.270 60.608 58.200 0.231 0.000 0.978 216 S CB -0.739 62.566 63.200 0.175 0.000 0.833 216 S HN 2.214 nan 8.310 nan 0.000 0.466 217 A N 2.990 125.976 122.820 0.276 0.000 1.903 217 A HA -0.246 4.075 4.320 0.001 0.000 0.219 217 A C 2.193 179.957 177.584 0.300 0.000 1.191 217 A CA 2.245 54.449 52.037 0.278 0.000 0.638 217 A CB -1.088 17.951 19.000 0.065 0.000 0.823 217 A HN 0.650 nan 8.150 nan 0.000 0.451 218 K N -0.617 119.882 120.400 0.164 0.000 2.228 218 K HA -0.271 4.050 4.320 0.001 0.000 0.205 218 K C 2.083 178.811 176.600 0.212 0.000 1.045 218 K CA 1.896 58.279 56.287 0.159 0.000 0.931 218 K CB -0.178 32.352 32.500 0.049 0.000 0.727 218 K HN 0.684 nan 8.250 nan 0.000 0.458 219 Q N 0.048 119.965 119.800 0.196 0.000 2.436 219 Q HA -0.012 4.328 4.340 0.001 0.000 0.209 219 Q C 1.417 177.429 176.000 0.019 0.000 0.965 219 Q CA 0.473 56.352 55.803 0.126 0.000 0.910 219 Q CB 0.217 29.079 28.738 0.208 0.000 0.980 219 Q HN 0.401 nan 8.270 nan 0.000 0.491 220 L N -0.639 120.630 121.223 0.076 0.000 2.592 220 L HA 0.037 4.377 4.340 0.001 0.000 0.227 220 L C 1.565 178.431 176.870 -0.007 0.000 1.127 220 L CA -0.267 54.580 54.840 0.012 0.000 0.884 220 L CB -0.192 41.876 42.059 0.016 0.000 1.065 220 L HN 0.231 nan 8.230 nan 0.000 0.457 221 F N 2.620 122.571 119.950 0.002 0.000 2.115 221 F HA -0.323 4.205 4.527 0.001 0.000 0.300 221 F C 2.463 178.229 175.800 -0.058 0.000 1.092 221 F CA 2.087 60.104 58.000 0.028 0.000 1.245 221 F CB -0.114 38.967 39.000 0.135 0.000 0.995 221 F HN 0.112 nan 8.300 nan 0.000 0.481 222 K N -1.341 118.942 120.400 -0.195 0.000 2.281 222 K HA -0.245 4.076 4.320 0.001 0.000 0.203 222 K C 1.757 178.087 176.600 -0.450 0.000 1.046 222 K CA 2.116 58.177 56.287 -0.377 0.000 0.938 222 K CB -1.011 31.231 32.500 -0.430 0.000 0.737 222 K HN 0.414 nan 8.250 nan 0.000 0.458 223 Y N -0.589 119.556 120.300 -0.259 0.000 2.301 223 Y HA -0.068 4.483 4.550 0.001 0.000 0.295 223 Y C 2.431 178.183 175.900 -0.246 0.000 1.119 223 Y CA 0.483 58.443 58.100 -0.233 0.000 1.162 223 Y CB -0.240 38.081 38.460 -0.232 0.000 1.046 223 Y HN 0.012 nan 8.280 nan 0.000 0.538 224 Y N 2.216 122.328 120.300 -0.314 0.000 2.097 224 Y HA -0.313 4.237 4.550 0.001 0.000 0.282 224 Y C 2.442 178.118 175.900 -0.373 0.000 1.152 224 Y CA 2.057 59.918 58.100 -0.400 0.000 1.136 224 Y CB -0.151 37.922 38.460 -0.645 0.000 0.975 224 Y HN 0.053 nan 8.280 nan 0.000 0.498 225 R N 0.414 120.557 120.500 -0.595 0.000 2.293 225 R HA -0.100 4.240 4.340 0.001 0.000 0.219 225 R C 1.168 177.239 176.300 -0.382 0.000 1.091 225 R CA 1.895 57.645 56.100 -0.583 0.000 1.004 225 R CB -0.491 29.385 30.300 -0.708 0.000 0.865 225 R HN 0.454 nan 8.270 nan 0.000 0.469 226 E N 0.080 120.092 120.200 -0.313 0.000 2.498 226 E HA 0.134 4.484 4.350 0.001 0.000 0.203 226 E C 0.406 176.898 176.600 -0.180 0.000 1.013 226 E CA 0.200 56.481 56.400 -0.199 0.000 0.927 226 E CB 1.002 30.622 29.700 -0.132 0.000 1.012 226 E HN 0.556 nan 8.360 nan 0.000 0.482 227 G N 2.567 111.214 108.800 -0.256 0.000 2.176 227 G HA2 -0.313 3.647 3.960 0.001 0.000 0.252 227 G HA3 -0.313 3.647 3.960 0.001 0.000 0.252 227 G C 0.591 175.434 174.900 -0.095 0.000 1.024 227 G CA 0.511 45.489 45.100 -0.203 0.000 0.755 227 G HN 0.203 nan 8.290 nan 0.000 0.507 228 K N -0.896 119.470 120.400 -0.057 0.000 2.438 228 K HA 0.344 4.665 4.320 0.001 0.000 0.205 228 K C 2.053 178.678 176.600 0.041 0.000 1.033 228 K CA -0.104 56.189 56.287 0.009 0.000 1.089 228 K CB 0.355 32.886 32.500 0.052 0.000 0.857 228 K HN 0.261 nan 8.250 nan 0.000 0.522 229 L N 2.141 123.401 121.223 0.062 0.000 1.970 229 L HA -0.180 4.161 4.340 0.001 0.000 0.212 229 L C 2.189 179.128 176.870 0.116 0.000 1.071 229 L CA 2.077 56.988 54.840 0.119 0.000 0.751 229 L CB -0.317 41.853 42.059 0.185 0.000 0.889 229 L HN 0.223 nan 8.230 nan 0.000 0.432 230 E N -0.771 119.528 120.200 0.165 0.000 2.171 230 E HA -0.317 4.034 4.350 0.001 0.000 0.197 230 E C 2.126 178.637 176.600 -0.148 0.000 0.997 230 E CA 1.568 57.957 56.400 -0.019 0.000 0.810 230 E CB -0.198 29.541 29.700 0.065 0.000 0.738 230 E HN 0.710 nan 8.360 nan 0.000 0.467 231 E N -0.734 119.420 120.200 -0.076 0.000 2.047 231 E HA -0.231 4.120 4.350 0.001 0.000 0.191 231 E C 1.920 178.438 176.600 -0.137 0.000 0.987 231 E CA 1.172 57.516 56.400 -0.093 0.000 0.799 231 E CB -0.253 29.419 29.700 -0.048 0.000 0.752 231 E HN 0.450 nan 8.360 nan 0.000 0.449 232 Y N 0.650 120.766 120.300 -0.308 0.000 2.133 232 Y HA -0.214 4.337 4.550 0.001 0.000 0.287 232 Y C 2.134 177.849 175.900 -0.307 0.000 1.134 232 Y CA 1.610 59.440 58.100 -0.451 0.000 1.133 232 Y CB -0.263 37.587 38.460 -1.018 0.000 0.987 232 Y HN -0.114 nan 8.280 nan 0.000 0.502 233 V N 1.319 121.071 119.914 -0.270 0.000 2.332 233 V HA -0.347 3.774 4.120 0.001 0.000 0.248 233 V C 2.517 178.412 176.094 -0.332 0.000 1.055 233 V CA 2.401 64.513 62.300 -0.313 0.000 1.038 233 V CB -0.781 30.840 31.823 -0.336 0.000 0.651 233 V HN 0.403 nan 8.190 nan 0.000 0.450 234 R N 0.475 120.780 120.500 -0.324 0.000 2.115 234 R HA -0.156 4.185 4.340 0.001 0.000 0.230 234 R C 2.556 178.777 176.300 -0.130 0.000 1.111 234 R CA 1.694 57.661 56.100 -0.222 0.000 0.976 234 R CB -0.222 29.950 30.300 -0.214 0.000 0.870 234 R HN 0.718 nan 8.270 nan 0.000 0.445 235 S N -0.470 115.096 115.700 -0.223 0.000 2.355 235 S HA -0.084 4.387 4.470 0.001 0.000 0.222 235 S C 2.040 176.518 174.600 -0.203 0.000 1.031 235 S CA 1.221 59.299 58.200 -0.203 0.000 0.993 235 S CB -0.588 62.470 63.200 -0.237 0.000 0.859 235 S HN 0.130 nan 8.310 nan 0.000 0.453 236 V N 1.159 120.881 119.914 -0.319 0.000 2.332 236 V HA -0.178 3.942 4.120 0.001 0.000 0.248 236 V C 2.327 178.447 176.094 0.044 0.000 1.055 236 V CA 2.201 64.413 62.300 -0.148 0.000 1.038 236 V CB -1.114 30.568 31.823 -0.236 0.000 0.651 236 V HN 0.677 nan 8.190 nan 0.000 0.450 237 Y N 0.163 120.385 120.300 -0.129 0.000 2.242 237 Y HA -0.146 4.405 4.550 0.001 0.000 0.291 237 Y C 2.140 177.989 175.900 -0.086 0.000 1.137 237 Y CA 1.521 59.565 58.100 -0.092 0.000 1.181 237 Y CB -0.119 38.248 38.460 -0.155 0.000 0.989 237 Y HN 0.152 nan 8.280 nan 0.000 0.527 238 L N 0.085 121.267 121.223 -0.068 0.000 2.072 238 L HA -0.143 4.197 4.340 0.001 0.000 0.205 238 L C 2.543 179.272 176.870 -0.234 0.000 1.079 238 L CA 1.629 56.373 54.840 -0.161 0.000 0.752 238 L CB -0.605 41.419 42.059 -0.058 0.000 0.906 238 L HN 0.305 nan 8.230 nan 0.000 0.436 239 E N 0.150 120.210 120.200 -0.233 0.000 2.005 239 E HA -0.272 4.078 4.350 0.001 0.000 0.198 239 E C 2.242 178.539 176.600 -0.504 0.000 1.010 239 E CA 1.863 58.045 56.400 -0.363 0.000 0.825 239 E CB -0.243 29.200 29.700 -0.429 0.000 0.769 239 E HN 0.366 nan 8.360 nan 0.000 0.456 240 Y N 0.823 120.965 120.300 -0.264 0.000 2.315 240 Y HA -0.177 4.374 4.550 0.001 0.000 0.288 240 Y C 2.441 178.130 175.900 -0.352 0.000 1.154 240 Y CA 1.631 59.533 58.100 -0.329 0.000 1.229 240 Y CB -0.221 38.121 38.460 -0.196 0.000 0.980 240 Y HN 0.089 nan 8.280 nan 0.000 0.540 241 K N 0.283 120.501 120.400 -0.304 0.000 2.097 241 K HA -0.204 4.117 4.320 0.001 0.000 0.205 241 K C 1.870 178.385 176.600 -0.141 0.000 1.050 241 K CA 1.427 57.535 56.287 -0.299 0.000 0.938 241 K CB -0.054 32.114 32.500 -0.554 0.000 0.718 241 K HN 0.398 nan 8.250 nan 0.000 0.442 242 Q N 0.533 120.210 119.800 -0.204 0.000 2.020 242 Q HA -0.147 4.194 4.340 0.001 0.000 0.202 242 Q C 2.033 177.927 176.000 -0.177 0.000 0.982 242 Q CA 1.671 57.380 55.803 -0.156 0.000 0.838 242 Q CB -0.025 28.606 28.738 -0.177 0.000 0.899 242 Q HN 0.238 nan 8.270 nan 0.000 0.423 243 K N -0.088 120.114 120.400 -0.330 0.000 2.113 243 K HA -0.239 4.081 4.320 0.001 0.000 0.208 243 K C 1.967 178.370 176.600 -0.328 0.000 1.047 243 K CA 1.593 57.605 56.287 -0.458 0.000 0.928 243 K CB -0.266 31.689 32.500 -0.909 0.000 0.716 243 K HN 0.259 nan 8.250 nan 0.000 0.446 244 Y N 2.157 122.256 120.300 -0.336 0.000 2.130 244 Y HA -0.217 4.333 4.550 0.001 0.000 0.287 244 Y C 1.835 177.758 175.900 0.038 0.000 1.124 244 Y CA 1.590 59.690 58.100 0.001 0.000 1.118 244 Y CB -0.159 38.329 38.460 0.047 0.000 0.994 244 Y HN 0.022 nan 8.280 nan 0.000 0.497 245 D N 0.400 120.872 120.400 0.120 0.000 2.116 245 D HA -0.204 4.437 4.640 0.001 0.000 0.193 245 D C 1.967 178.245 176.300 -0.038 0.000 0.998 245 D CA 1.997 56.017 54.000 0.034 0.000 0.836 245 D CB -0.263 40.572 40.800 0.058 0.000 0.951 245 D HN 0.589 nan 8.370 nan 0.000 0.449 246 E N -0.116 120.057 120.200 -0.045 0.000 2.031 246 E HA -0.168 4.183 4.350 0.001 0.000 0.193 246 E C 2.105 178.680 176.600 -0.042 0.000 0.994 246 E CA 0.450 56.823 56.400 -0.045 0.000 0.800 246 E CB -0.178 29.487 29.700 -0.057 0.000 0.752 246 E HN 0.110 nan 8.360 nan 0.000 0.447 247 L N 1.686 122.889 121.223 -0.034 0.000 1.990 247 L HA -0.181 4.160 4.340 0.001 0.000 0.213 247 L C 2.301 179.134 176.870 -0.061 0.000 1.072 247 L CA 1.682 56.511 54.840 -0.019 0.000 0.755 247 L CB -0.537 41.573 42.059 0.085 0.000 0.889 247 L HN 0.262 nan 8.230 nan 0.000 0.432 248 I N -3.675 116.836 120.570 -0.099 0.000 2.850 248 I HA -0.143 4.028 4.170 0.001 0.000 0.266 248 I C 2.050 178.200 176.117 0.055 0.000 1.257 248 I CA 1.271 62.590 61.300 0.032 0.000 1.465 248 I CB -0.682 37.332 38.000 0.023 0.000 1.091 248 I HN 0.114 nan 8.210 nan 0.000 0.467 249 S N 1.680 117.377 115.700 -0.004 0.000 2.406 249 S HA -0.008 4.462 4.470 0.001 0.000 0.228 249 S C 1.410 175.991 174.600 -0.032 0.000 1.020 249 S CA 1.030 59.230 58.200 0.001 0.000 0.965 249 S CB -0.341 62.854 63.200 -0.009 0.000 0.798 249 S HN 0.583 nan 8.310 nan 0.000 0.488 250 N N 1.030 119.691 118.700 -0.064 0.000 2.313 250 N HA 0.256 4.996 4.740 0.001 0.000 0.207 250 N C -0.464 174.948 175.510 -0.164 0.000 1.141 250 N CA 0.241 53.236 53.050 -0.092 0.000 0.830 250 N CB 0.372 38.813 38.487 -0.077 0.000 1.008 250 N HN 0.399 nan 8.380 nan 0.000 0.481 251 I N 2.033 122.459 120.570 -0.239 0.000 2.406 251 I HA 0.222 4.393 4.170 0.001 0.000 0.290 251 I C -1.925 173.887 176.117 -0.509 0.000 0.999 251 I CA -2.207 58.800 61.300 -0.489 0.000 1.124 251 I CB 2.429 39.900 38.000 -0.881 0.000 1.289 251 I HN -0.289 nan 8.210 nan 0.000 0.441 252 P HA 0.023 nan 4.420 nan 0.000 0.235 252 P C -0.525 176.610 177.300 -0.274 0.000 1.670 252 P CA 0.488 63.420 63.100 -0.280 0.000 1.017 252 P CB -0.719 30.855 31.700 -0.211 0.000 1.945 253 F N 0.686 120.580 119.950 -0.094 0.000 2.371 253 F HA 0.171 4.699 4.527 0.001 0.000 0.329 253 F C 1.527 177.300 175.800 -0.044 0.000 1.107 253 F CA -1.092 56.855 58.000 -0.088 0.000 1.137 253 F CB 0.778 39.763 39.000 -0.027 0.000 1.214 253 F HN -0.041 nan 8.300 nan 0.000 0.536 254 Q N 1.443 121.358 119.800 0.191 0.000 2.311 254 Q HA 0.025 4.366 4.340 0.001 0.000 0.272 254 Q C 1.127 177.251 176.000 0.205 0.000 1.012 254 Q CA 0.152 56.062 55.803 0.179 0.000 0.891 254 Q CB 1.158 30.042 28.738 0.243 0.000 1.201 254 Q HN 0.760 nan 8.270 nan 0.000 0.391 255 S N 2.902 118.678 115.700 0.127 0.000 2.389 255 S HA -0.247 4.223 4.470 0.001 0.000 0.231 255 S C 1.436 176.070 174.600 0.057 0.000 1.052 255 S CA 2.107 60.358 58.200 0.085 0.000 1.053 255 S CB -0.027 63.203 63.200 0.050 0.000 0.886 255 S HN 0.658 nan 8.310 nan 0.000 0.456 256 K N -0.305 120.111 120.400 0.026 0.000 2.504 256 K HA -0.018 4.303 4.320 0.001 0.000 0.195 256 K C 0.797 177.236 176.600 -0.269 0.000 1.036 256 K CA 1.107 57.316 56.287 -0.129 0.000 0.984 256 K CB -0.232 32.137 32.500 -0.220 0.000 0.788 256 K HN 0.403 nan 8.250 nan 0.000 0.488 257 Y N 0.615 120.885 120.300 -0.050 0.000 2.442 257 Y HA 0.252 4.803 4.550 0.001 0.000 0.250 257 Y C 1.675 177.543 175.900 -0.053 0.000 1.113 257 Y CA -0.468 57.580 58.100 -0.087 0.000 1.273 257 Y CB 0.235 38.541 38.460 -0.257 0.000 1.138 257 Y HN -0.124 nan 8.280 nan 0.000 0.522 258 L N -0.777 120.509 121.223 0.105 0.000 2.051 258 L HA -0.325 4.016 4.340 0.001 0.000 0.214 258 L C 2.238 179.148 176.870 0.067 0.000 1.076 258 L CA 1.720 56.609 54.840 0.081 0.000 0.758 258 L CB -0.552 41.559 42.059 0.086 0.000 0.890 258 L HN 0.165 nan 8.230 nan 0.000 0.433 259 S N -0.814 114.913 115.700 0.045 0.000 2.387 259 S HA -0.162 4.309 4.470 0.001 0.000 0.226 259 S C 1.819 176.439 174.600 0.034 0.000 1.026 259 S CA 1.091 59.312 58.200 0.034 0.000 0.972 259 S CB -0.070 63.136 63.200 0.011 0.000 0.814 259 S HN 0.442 nan 8.310 nan 0.000 0.477 260 E N 0.745 120.970 120.200 0.042 0.000 2.152 260 E HA 0.030 4.381 4.350 0.001 0.000 0.192 260 E C 1.860 178.465 176.600 0.008 0.000 0.983 260 E CA 0.664 57.070 56.400 0.011 0.000 0.818 260 E CB -0.119 29.627 29.700 0.076 0.000 0.758 260 E HN 0.457 nan 8.360 nan 0.000 0.467 261 I N 0.656 121.295 120.570 0.115 0.000 2.202 261 I HA -0.243 3.928 4.170 0.001 0.000 0.242 261 I C 2.605 178.861 176.117 0.232 0.000 1.091 261 I CA 0.951 62.328 61.300 0.129 0.000 1.368 261 I CB -0.200 37.796 38.000 -0.005 0.000 1.058 261 I HN 0.007 nan 8.210 nan 0.000 0.410 262 R N 0.937 121.546 120.500 0.182 0.000 2.237 262 R HA -0.115 4.225 4.340 0.001 0.000 0.219 262 R C 1.869 178.273 176.300 0.174 0.000 1.080 262 R CA 1.533 57.772 56.100 0.232 0.000 0.995 262 R CB 0.006 30.386 30.300 0.133 0.000 0.875 262 R HN 0.439 nan 8.270 nan 0.000 0.462 263 S N -1.012 114.742 115.700 0.089 0.000 2.572 263 S HA 0.130 4.601 4.470 0.001 0.000 0.228 263 S C 1.613 176.223 174.600 0.017 0.000 0.963 263 S CA -0.443 57.783 58.200 0.044 0.000 0.939 263 S CB 0.185 63.397 63.200 0.021 0.000 0.804 263 S HN 0.239 nan 8.310 nan 0.000 0.480 264 L N 0.969 122.188 121.223 -0.006 0.000 2.141 264 L HA 0.070 4.410 4.340 0.001 0.000 0.209 264 L C -0.842 176.003 176.870 -0.041 0.000 1.094 264 L CA 0.987 55.806 54.840 -0.035 0.000 0.763 264 L CB -1.344 40.690 42.059 -0.041 0.000 0.908 264 L HN 0.277 nan 8.230 nan 0.000 0.437 265 P HA -0.151 nan 4.420 nan 0.000 0.217 265 P C 1.222 178.548 177.300 0.044 0.000 1.150 265 P CA 1.219 64.226 63.100 -0.155 0.000 0.832 265 P CB 0.121 31.631 31.700 -0.317 0.000 0.787 266 E N -1.508 118.734 120.200 0.071 0.000 2.046 266 E HA -0.166 4.184 4.350 0.001 0.000 0.190 266 E C 1.810 178.422 176.600 0.021 0.000 0.982 266 E CA 0.728 57.172 56.400 0.073 0.000 0.800 266 E CB -0.669 29.076 29.700 0.075 0.000 0.756 266 E HN 0.167 nan 8.360 nan 0.000 0.449 267 F N 1.830 121.716 119.950 -0.108 0.000 2.091 267 F HA -0.246 4.282 4.527 0.001 0.000 0.299 267 F C 1.844 177.512 175.800 -0.221 0.000 1.103 267 F CA 1.529 59.435 58.000 -0.157 0.000 1.228 267 F CB -0.258 38.629 39.000 -0.188 0.000 0.984 267 F HN -0.079 nan 8.300 nan 0.000 0.477 268 L N -0.395 120.592 121.223 -0.393 0.000 2.072 268 L HA -0.097 4.244 4.340 0.001 0.000 0.205 268 L C 2.821 179.467 176.870 -0.373 0.000 1.079 268 L CA 0.998 55.532 54.840 -0.510 0.000 0.752 268 L CB -1.239 40.715 42.059 -0.174 0.000 0.906 268 L HN 0.263 nan 8.230 nan 0.000 0.436 269 A N 0.599 123.290 122.820 -0.215 0.000 1.858 269 A HA -0.196 4.124 4.320 0.001 0.000 0.216 269 A C 1.978 179.423 177.584 -0.231 0.000 1.190 269 A CA 1.878 53.792 52.037 -0.204 0.000 0.617 269 A CB -0.578 18.328 19.000 -0.157 0.000 0.827 269 A HN 0.435 nan 8.150 nan 0.000 0.443 270 N N 0.151 118.728 118.700 -0.206 0.000 2.459 270 N HA -0.060 4.681 4.740 0.001 0.000 0.181 270 N C 1.676 177.064 175.510 -0.203 0.000 1.046 270 N CA 1.111 54.061 53.050 -0.167 0.000 0.904 270 N CB -0.536 37.887 38.487 -0.106 0.000 0.964 270 N HN 0.506 nan 8.380 nan 0.000 0.444 271 G N 0.945 109.537 108.800 -0.347 0.000 2.403 271 G HA2 -0.113 3.848 3.960 0.001 0.000 0.216 271 G HA3 -0.113 3.848 3.960 0.001 0.000 0.216 271 G C 1.647 176.388 174.900 -0.265 0.000 1.154 271 G CA 0.215 45.071 45.100 -0.407 0.000 0.784 271 G HN 0.206 nan 8.290 nan 0.000 0.538 272 L N -0.097 120.959 121.223 -0.278 0.000 2.109 272 L HA 0.115 4.455 4.340 0.001 0.000 0.207 272 L C 2.837 179.638 176.870 -0.116 0.000 1.086 272 L CA 0.346 55.064 54.840 -0.203 0.000 0.760 272 L CB -0.300 41.577 42.059 -0.303 0.000 0.910 272 L HN 0.158 nan 8.230 nan 0.000 0.437 273 L N -0.607 120.553 121.223 -0.105 0.000 1.976 273 L HA -0.222 4.119 4.340 0.001 0.000 0.209 273 L C 2.762 179.609 176.870 -0.038 0.000 1.071 273 L CA 1.086 55.898 54.840 -0.046 0.000 0.746 273 L CB -0.682 41.355 42.059 -0.037 0.000 0.890 273 L HN 0.223 nan 8.230 nan 0.000 0.432 274 K N 1.075 121.446 120.400 -0.048 0.000 2.013 274 K HA -0.282 4.039 4.320 0.001 0.000 0.225 274 K C 1.783 178.379 176.600 -0.006 0.000 1.056 274 K CA 2.175 58.449 56.287 -0.022 0.000 0.971 274 K CB -0.514 31.972 32.500 -0.024 0.000 0.731 274 K HN 0.381 nan 8.250 nan 0.000 0.450 275 E N 0.174 120.371 120.200 -0.004 0.000 2.339 275 E HA -0.156 4.195 4.350 0.001 0.000 0.201 275 E C 0.577 177.181 176.600 0.007 0.000 1.015 275 E CA 0.759 57.169 56.400 0.017 0.000 0.841 275 E CB -0.031 29.688 29.700 0.032 0.000 0.754 275 E HN 0.377 nan 8.360 nan 0.000 0.508 276 A N 0.000 122.815 122.820 -0.009 0.000 2.254 276 A HA 0.000 4.321 4.320 0.001 0.000 0.244 276 A CA 0.000 52.028 52.037 -0.016 0.000 0.836 276 A CB 0.000 18.981 19.000 -0.031 0.000 0.831 276 A HN 0.000 nan 8.150 nan 0.000 0.486