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 1npx_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKVIVLGSSH GGYEAVEELL NLHPDAEIQW YEKGDFISFL SXGMQLYLEG DATA SEQUENCE KVKDVNSVRY MTGEKMESRG VNVFSNTEIT AIQPKEHQVT VKDLVSGEER DATA SEQUENCE VENYDKLIIS PGAVPFELDI PGKDLDNIYL MRGRQWAIKL KQKTVDPEVN DATA SEQUENCE NVVVIGSGYI GIEAAEAFAK AGKKVTVIDI LDRPLGVYLD KEFTDVLTEE DATA SEQUENCE MEANNITIAT GETVERYEGD GRVQKVVTDK NAYDADLVVV AVGVRPNTAW DATA SEQUENCE LKGTLELHPN GLIKTDEYMR TSEPDVFAVG DATLIKYNPA DTEVNIALAT DATA SEQUENCE NARKQGRFAV KNLEEPVKPF PGVQGSSGLA VFDYKFASTG INEVMAQKLG DATA SEQUENCE KETKAVTVVE DYLMDFNPDK QKAWFKLVYD PETTQILGAQ LMSKADLTAN DATA SEQUENCE INAISLAIQA KMTIEDLAYA DFFFQPAFDK PWNIINTAAL EAVKQER 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 0.021 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.565 32.600 -0.058 0.000 1.302 2 K N 4.178 124.613 120.400 0.058 0.000 2.358 2 K HA 0.744 5.064 4.320 0.000 0.000 0.260 2 K C -2.000 174.679 176.600 0.132 0.000 0.956 2 K CA -0.586 55.759 56.287 0.098 0.000 0.834 2 K CB 1.784 34.356 32.500 0.120 0.000 1.102 2 K HN 0.566 nan 8.250 nan 0.000 0.431 3 V N 6.017 125.997 119.914 0.111 0.000 2.495 3 V HA 0.468 4.588 4.120 0.000 0.000 0.298 3 V C -0.183 175.998 176.094 0.144 0.000 1.031 3 V CA -0.854 61.509 62.300 0.105 0.000 0.871 3 V CB 1.636 33.475 31.823 0.028 0.000 0.988 3 V HN 0.721 nan 8.190 nan 0.000 0.432 4 I N 4.393 125.045 120.570 0.138 0.000 2.378 4 I HA 0.492 4.662 4.170 0.000 0.000 0.291 4 I C -0.710 175.501 176.117 0.158 0.000 0.992 4 I CA -0.761 60.660 61.300 0.201 0.000 1.154 4 I CB 2.065 40.155 38.000 0.149 0.000 1.315 4 I HN 0.291 nan 8.210 nan 0.000 0.448 5 V N 7.282 127.364 119.914 0.280 0.000 2.384 5 V HA 0.350 4.470 4.120 0.000 0.000 0.287 5 V C -0.170 176.181 176.094 0.428 0.000 1.020 5 V CA -0.645 61.830 62.300 0.291 0.000 0.850 5 V CB 1.921 33.890 31.823 0.245 0.000 0.987 5 V HN 0.506 nan 8.190 nan 0.000 0.436 6 L N 5.343 126.751 121.223 0.307 0.000 2.264 6 L HA 0.855 5.195 4.340 0.000 0.000 0.289 6 L C 0.383 177.429 176.870 0.293 0.000 1.044 6 L CA 0.469 55.478 54.840 0.282 0.000 0.807 6 L CB 0.744 42.923 42.059 0.200 0.000 1.192 6 L HN 0.965 nan 8.230 nan 0.000 0.425 7 G N 2.449 111.402 108.800 0.255 0.000 3.067 7 G HA2 -0.163 3.797 3.960 0.000 0.000 0.686 7 G HA3 -0.163 3.797 3.960 0.000 0.000 0.686 7 G C -0.002 175.073 174.900 0.292 0.000 1.119 7 G CA -0.159 45.066 45.100 0.208 0.000 0.790 7 G HN 0.968 nan 8.290 nan 0.000 0.605 8 S N 0.103 115.842 115.700 0.066 0.000 2.572 8 S HA 0.613 5.083 4.470 0.000 0.000 0.228 8 S C 1.167 175.953 174.600 0.310 0.000 0.963 8 S CA 0.968 59.212 58.200 0.073 0.000 0.939 8 S CB 0.672 63.509 63.200 -0.606 0.000 0.804 8 S HN 1.448 nan 8.310 nan 0.000 0.480 9 S N 0.294 116.180 115.700 0.310 0.000 2.552 9 S HA 0.313 4.783 4.470 0.000 0.000 0.271 9 S C 1.333 176.192 174.600 0.431 0.000 1.168 9 S CA -0.422 57.962 58.200 0.306 0.000 1.026 9 S CB 0.135 63.493 63.200 0.264 0.000 1.120 9 S HN 0.510 nan 8.310 nan 0.000 0.514 10 H N 0.120 119.429 119.070 0.400 0.000 2.353 10 H HA -0.090 4.466 4.556 0.000 0.000 0.298 10 H C 2.058 177.550 175.328 0.273 0.000 1.103 10 H CA 1.668 57.898 56.048 0.303 0.000 1.293 10 H CB -0.827 29.026 29.762 0.152 0.000 1.372 10 H HN 0.691 nan 8.280 nan 0.000 0.501 11 G N -0.040 108.971 108.800 0.352 0.000 2.394 11 G HA2 -0.169 3.791 3.960 0.000 0.000 0.214 11 G HA3 -0.169 3.791 3.960 0.000 0.000 0.214 11 G C 2.048 177.087 174.900 0.233 0.000 1.176 11 G CA 0.714 45.958 45.100 0.240 0.000 0.786 11 G HN 0.482 nan 8.290 nan 0.000 0.533 12 G N -0.149 108.839 108.800 0.314 0.000 2.402 12 G HA2 -0.243 3.717 3.960 0.000 0.000 0.216 12 G HA3 -0.243 3.717 3.960 0.000 0.000 0.216 12 G C 1.640 176.702 174.900 0.269 0.000 1.162 12 G CA 1.168 46.478 45.100 0.349 0.000 0.777 12 G HN 0.394 nan 8.290 nan 0.000 0.539 13 Y N 1.673 122.170 120.300 0.328 0.000 2.081 13 Y HA -0.145 4.405 4.550 0.000 0.000 0.280 13 Y C 2.687 178.583 175.900 -0.006 0.000 1.163 13 Y CA 2.165 60.369 58.100 0.174 0.000 1.135 13 Y CB -0.127 38.593 38.460 0.433 0.000 0.970 13 Y HN 0.184 nan 8.280 nan 0.000 0.498 14 E N 0.207 120.263 120.200 -0.240 0.000 2.268 14 E HA -0.106 4.244 4.350 0.000 0.000 0.195 14 E C 2.343 178.799 176.600 -0.241 0.000 0.995 14 E CA 0.870 57.072 56.400 -0.329 0.000 0.836 14 E CB -0.480 29.179 29.700 -0.067 0.000 0.763 14 E HN 0.598 nan 8.360 nan 0.000 0.491 15 A N 0.902 123.633 122.820 -0.148 0.000 1.902 15 A HA -0.122 4.198 4.320 0.000 0.000 0.217 15 A C 2.561 180.012 177.584 -0.221 0.000 1.181 15 A CA 1.199 53.158 52.037 -0.130 0.000 0.623 15 A CB -0.535 18.436 19.000 -0.048 0.000 0.818 15 A HN 0.133 nan 8.150 nan 0.000 0.443 16 V N 0.229 119.924 119.914 -0.364 0.000 2.427 16 V HA -0.195 3.925 4.120 0.000 0.000 0.248 16 V C 2.562 178.433 176.094 -0.372 0.000 1.051 16 V CA 2.010 64.044 62.300 -0.442 0.000 1.048 16 V CB -0.674 30.656 31.823 -0.822 0.000 0.666 16 V HN 0.505 nan 8.190 nan 0.000 0.456 17 E N 0.101 120.032 120.200 -0.448 0.000 2.031 17 E HA -0.254 4.096 4.350 0.000 0.000 0.193 17 E C 2.241 178.711 176.600 -0.217 0.000 0.994 17 E CA 1.522 57.717 56.400 -0.341 0.000 0.800 17 E CB -0.207 29.242 29.700 -0.419 0.000 0.752 17 E HN 0.622 nan 8.360 nan 0.000 0.447 18 E N 0.762 120.843 120.200 -0.198 0.000 2.204 18 E HA -0.076 4.274 4.350 0.000 0.000 0.194 18 E C 2.153 178.682 176.600 -0.118 0.000 0.989 18 E CA 0.421 56.733 56.400 -0.146 0.000 0.824 18 E CB -0.220 29.400 29.700 -0.134 0.000 0.756 18 E HN 0.159 nan 8.360 nan 0.000 0.477 19 L N -0.394 120.766 121.223 -0.106 0.000 2.141 19 L HA -0.146 4.194 4.340 0.000 0.000 0.209 19 L C 1.919 178.765 176.870 -0.040 0.000 1.094 19 L CA 0.365 55.186 54.840 -0.031 0.000 0.763 19 L CB -0.241 41.789 42.059 -0.048 0.000 0.908 19 L HN 0.243 nan 8.230 nan 0.000 0.437 20 L N 0.198 121.367 121.223 -0.090 0.000 2.217 20 L HA -0.134 4.206 4.340 0.000 0.000 0.211 20 L C 2.156 178.981 176.870 -0.075 0.000 1.107 20 L CA 1.649 56.443 54.840 -0.076 0.000 0.783 20 L CB -0.923 41.078 42.059 -0.098 0.000 0.919 20 L HN 0.525 nan 8.230 nan 0.000 0.442 21 N N -2.038 116.604 118.700 -0.096 0.000 2.325 21 N HA -0.027 4.713 4.740 0.000 0.000 0.182 21 N C 1.527 176.956 175.510 -0.135 0.000 1.088 21 N CA 0.217 53.208 53.050 -0.098 0.000 0.879 21 N CB 0.206 38.638 38.487 -0.091 0.000 0.983 21 N HN 0.311 nan 8.380 nan 0.000 0.471 22 L N -0.336 120.776 121.223 -0.185 0.000 2.408 22 L HA 0.165 4.505 4.340 0.000 0.000 0.215 22 L C 0.068 176.617 176.870 -0.535 0.000 1.081 22 L CA 0.543 55.175 54.840 -0.347 0.000 0.840 22 L CB 0.066 41.878 42.059 -0.413 0.000 1.002 22 L HN 0.206 nan 8.230 nan 0.000 0.468 23 H N -1.407 117.628 119.070 -0.058 0.000 2.439 23 H HA 0.173 4.729 4.556 0.000 0.000 0.228 23 H C -1.960 173.345 175.328 -0.038 0.000 1.423 23 H CA -1.182 54.841 56.048 -0.043 0.000 1.386 23 H CB 0.696 30.433 29.762 -0.041 0.000 1.641 23 H HN -0.086 nan 8.280 nan 0.000 0.508 24 P HA -0.192 nan 4.420 nan 0.000 0.218 24 P C 1.331 178.647 177.300 0.025 0.000 1.148 24 P CA 1.231 64.338 63.100 0.011 0.000 0.822 24 P CB 0.369 32.062 31.700 -0.010 0.000 0.784 25 D N -0.248 120.177 120.400 0.042 0.000 2.219 25 D HA -0.072 4.568 4.640 0.000 0.000 0.205 25 D C 0.865 177.188 176.300 0.038 0.000 0.970 25 D CA 0.331 54.355 54.000 0.039 0.000 0.851 25 D CB -0.582 40.246 40.800 0.047 0.000 0.943 25 D HN 0.079 nan 8.370 nan 0.000 0.488 26 A N 0.825 123.673 122.820 0.048 0.000 2.406 26 A HA 0.102 4.422 4.320 0.000 0.000 0.243 26 A C 0.251 177.854 177.584 0.032 0.000 1.082 26 A CA -0.282 51.773 52.037 0.029 0.000 0.786 26 A CB 0.340 19.348 19.000 0.014 0.000 1.029 26 A HN 0.231 nan 8.150 nan 0.000 0.495 27 E N 0.995 121.220 120.200 0.041 0.000 2.115 27 E HA 0.489 4.839 4.350 0.000 0.000 0.282 27 E C -1.358 175.288 176.600 0.076 0.000 0.987 27 E CA -0.217 56.219 56.400 0.059 0.000 0.797 27 E CB 0.412 30.154 29.700 0.070 0.000 1.086 27 E HN 0.503 nan 8.360 nan 0.000 0.397 28 I N 4.321 124.937 120.570 0.075 0.000 2.389 28 I HA 0.198 4.368 4.170 0.000 0.000 0.288 28 I C -0.181 176.024 176.117 0.147 0.000 0.999 28 I CA -0.590 60.763 61.300 0.088 0.000 1.129 28 I CB 1.769 39.782 38.000 0.023 0.000 1.288 28 I HN 0.409 nan 8.210 nan 0.000 0.444 29 Q N 5.032 124.971 119.800 0.232 0.000 2.293 29 Q HA 0.329 4.669 4.340 0.000 0.000 0.261 29 Q C -1.552 174.676 176.000 0.380 0.000 0.960 29 Q CA -0.720 55.279 55.803 0.327 0.000 0.882 29 Q CB 2.799 31.801 28.738 0.440 0.000 1.275 29 Q HN 0.510 nan 8.270 nan 0.000 0.445 30 W N 3.724 125.076 121.300 0.087 0.000 2.411 30 W HA 0.395 5.055 4.660 0.000 0.000 0.317 30 W C -1.839 174.714 176.519 0.056 0.000 1.030 30 W CA -1.180 56.227 57.345 0.102 0.000 1.239 30 W CB 0.559 30.048 29.460 0.048 0.000 1.304 30 W HN 0.532 nan 8.180 nan 0.000 0.437 31 Y N 3.836 124.279 120.300 0.238 0.000 2.360 31 Y HA 0.417 4.967 4.550 0.000 0.000 0.337 31 Y C -0.011 175.819 175.900 -0.115 0.000 1.039 31 Y CA -0.692 57.458 58.100 0.083 0.000 1.109 31 Y CB 1.956 40.460 38.460 0.074 0.000 1.201 31 Y HN 0.322 nan 8.280 nan 0.000 0.458 32 E N 2.534 122.709 120.200 -0.042 0.000 2.260 32 E HA 0.245 4.595 4.350 0.000 0.000 0.266 32 E C -0.040 176.533 176.600 -0.044 0.000 0.887 32 E CA -0.831 55.503 56.400 -0.109 0.000 0.777 32 E CB 1.046 30.584 29.700 -0.271 0.000 1.205 32 E HN 0.616 nan 8.360 nan 0.000 0.414 33 K N 2.415 122.793 120.400 -0.036 0.000 2.211 33 K HA 0.087 4.407 4.320 0.000 0.000 0.203 33 K C 0.917 177.486 176.600 -0.052 0.000 1.050 33 K CA 0.839 57.099 56.287 -0.045 0.000 0.945 33 K CB -0.022 32.431 32.500 -0.078 0.000 0.732 33 K HN 0.362 nan 8.250 nan 0.000 0.451 34 G N 1.101 109.868 108.800 -0.055 0.000 2.588 34 G HA2 -0.052 3.908 3.960 0.000 0.000 0.278 34 G HA3 -0.052 3.908 3.960 0.000 0.000 0.278 34 G C -0.383 174.484 174.900 -0.055 0.000 1.307 34 G CA 0.000 45.069 45.100 -0.053 0.000 1.016 34 G HN 0.215 nan 8.290 nan 0.000 0.503 35 D N -2.026 118.350 120.400 -0.039 0.000 2.327 35 D HA 0.064 4.704 4.640 0.000 0.000 0.205 35 D C -0.107 176.200 176.300 0.012 0.000 0.989 35 D CA -0.058 53.925 54.000 -0.028 0.000 0.873 35 D CB 0.092 40.874 40.800 -0.029 0.000 0.955 35 D HN 0.060 nan 8.370 nan 0.000 0.515 36 F N 0.949 120.811 119.950 -0.146 0.000 2.507 36 F HA 0.397 4.924 4.527 0.000 0.000 0.325 36 F C -0.536 175.167 175.800 -0.161 0.000 1.116 36 F CA -1.298 56.617 58.000 -0.143 0.000 0.930 36 F CB 1.031 39.943 39.000 -0.147 0.000 1.146 36 F HN -0.296 nan 8.300 nan 0.000 0.447 37 I N 4.969 125.303 120.570 -0.394 0.000 2.441 37 I HA 0.085 4.255 4.170 0.000 0.000 0.287 37 I C 0.736 176.689 176.117 -0.272 0.000 1.049 37 I CA 0.122 61.202 61.300 -0.367 0.000 1.381 37 I CB 0.601 38.337 38.000 -0.438 0.000 1.409 37 I HN 0.791 nan 8.210 nan 0.000 0.523 38 S N 4.650 120.219 115.700 -0.218 0.000 3.614 38 S HA -0.252 4.218 4.470 0.000 0.000 0.360 38 S C 0.103 174.487 174.600 -0.359 0.000 1.023 38 S CA 0.307 58.239 58.200 -0.448 0.000 1.114 38 S CB -1.783 60.925 63.200 -0.819 0.000 0.907 38 S HN 0.549 nan 8.310 nan 0.000 0.470 39 F N 1.331 121.270 119.950 -0.018 0.000 2.529 39 F HA 0.411 4.938 4.527 0.000 0.000 0.365 39 F C 0.338 176.109 175.800 -0.049 0.000 1.102 39 F CA -0.683 57.322 58.000 0.008 0.000 1.271 39 F CB 0.435 39.365 39.000 -0.116 0.000 1.120 39 F HN 0.244 nan 8.300 nan 0.000 0.579 40 L N 6.556 127.320 121.223 -0.765 0.000 2.288 40 L HA 0.318 4.658 4.340 0.000 0.000 0.283 40 L C 0.115 176.682 176.870 -0.505 0.000 1.072 40 L CA 0.258 54.884 54.840 -0.357 0.000 0.862 40 L CB -0.180 41.800 42.059 -0.132 0.000 1.245 40 L HN 0.648 nan 8.230 nan 0.000 0.432 44 M N 0.320 119.965 119.600 0.075 0.000 2.159 44 M HA -0.012 4.468 4.480 0.000 0.000 0.263 44 M C 2.371 178.771 176.300 0.167 0.000 1.063 44 M CA 2.152 57.575 55.300 0.206 0.000 1.110 44 M CB 0.027 32.773 32.600 0.243 0.000 1.374 44 M HN 0.355 nan 8.290 nan 0.000 0.411 45 Q N 0.282 120.126 119.800 0.073 0.000 2.084 45 Q HA -0.193 4.147 4.340 0.000 0.000 0.202 45 Q C 1.931 177.924 176.000 -0.012 0.000 0.978 45 Q CA 1.696 57.500 55.803 0.001 0.000 0.844 45 Q CB -0.199 28.509 28.738 -0.051 0.000 0.898 45 Q HN 0.602 nan 8.270 nan 0.000 0.426 46 L N -0.334 120.899 121.223 0.017 0.000 2.083 46 L HA -0.209 4.131 4.340 0.000 0.000 0.209 46 L C 2.396 179.301 176.870 0.058 0.000 1.083 46 L CA 1.335 56.186 54.840 0.017 0.000 0.752 46 L CB -0.550 41.524 42.059 0.026 0.000 0.899 46 L HN 0.379 nan 8.230 nan 0.000 0.433 47 Y N 0.480 120.770 120.300 -0.017 0.000 2.220 47 Y HA -0.168 4.382 4.550 0.000 0.000 0.291 47 Y C 2.261 178.146 175.900 -0.025 0.000 1.129 47 Y CA 1.282 59.380 58.100 -0.003 0.000 1.161 47 Y CB -0.229 38.255 38.460 0.040 0.000 0.997 47 Y HN -0.029 nan 8.280 nan 0.000 0.522 48 L N 0.115 121.194 121.223 -0.241 0.000 2.083 48 L HA -0.192 4.148 4.340 0.000 0.000 0.209 48 L C 1.931 178.607 176.870 -0.323 0.000 1.083 48 L CA 1.758 56.375 54.840 -0.371 0.000 0.752 48 L CB -0.473 41.445 42.059 -0.234 0.000 0.899 48 L HN 0.272 nan 8.230 nan 0.000 0.433 49 E N -0.555 119.518 120.200 -0.211 0.000 2.502 49 E HA 0.032 4.382 4.350 0.000 0.000 0.194 49 E C 1.306 177.823 176.600 -0.138 0.000 1.062 49 E CA 0.450 56.748 56.400 -0.170 0.000 0.867 49 E CB 0.259 29.881 29.700 -0.130 0.000 0.888 49 E HN 0.552 nan 8.360 nan 0.000 0.510 50 G N 1.633 110.342 108.800 -0.152 0.000 2.175 50 G HA2 -0.291 3.669 3.960 0.000 0.000 0.244 50 G HA3 -0.291 3.669 3.960 0.000 0.000 0.244 50 G C 1.109 175.984 174.900 -0.042 0.000 0.982 50 G CA 0.416 45.453 45.100 -0.104 0.000 0.641 50 G HN 0.099 nan 8.290 nan 0.000 0.527 51 K N -0.114 120.268 120.400 -0.029 0.000 2.097 51 K HA 0.167 4.487 4.320 0.000 0.000 0.205 51 K C 0.975 177.591 176.600 0.026 0.000 1.050 51 K CA 1.280 57.565 56.287 -0.004 0.000 0.938 51 K CB -0.108 32.386 32.500 -0.010 0.000 0.718 51 K HN 0.385 nan 8.250 nan 0.000 0.442 52 V N 1.640 121.592 119.914 0.064 0.000 2.417 52 V HA 0.151 4.271 4.120 0.000 0.000 0.291 52 V C 0.551 176.741 176.094 0.160 0.000 1.024 52 V CA -0.408 61.956 62.300 0.106 0.000 0.861 52 V CB 1.773 33.676 31.823 0.134 0.000 0.985 52 V HN -0.009 nan 8.190 nan 0.000 0.436 53 K N 1.489 121.967 120.400 0.129 0.000 2.242 53 K HA 0.113 4.433 4.320 0.000 0.000 0.200 53 K C 0.522 177.247 176.600 0.208 0.000 1.050 53 K CA 0.369 56.740 56.287 0.141 0.000 0.981 53 K CB 0.122 32.669 32.500 0.077 0.000 0.795 53 K HN 0.699 nan 8.250 nan 0.000 0.477 54 D N 0.183 120.672 120.400 0.147 0.000 2.359 54 D HA 0.007 4.647 4.640 0.000 0.000 0.230 54 D C 0.734 177.036 176.300 0.003 0.000 1.118 54 D CA -0.180 53.873 54.000 0.089 0.000 0.844 54 D CB 1.488 42.322 40.800 0.058 0.000 1.059 54 D HN -0.169 nan 8.370 nan 0.000 0.493 55 V N 4.765 124.590 119.914 -0.148 0.000 2.594 55 V HA -0.161 3.959 4.120 0.000 0.000 0.253 55 V C 1.331 177.330 176.094 -0.160 0.000 1.069 55 V CA 1.462 63.479 62.300 -0.470 0.000 1.082 55 V CB -0.388 30.975 31.823 -0.767 0.000 0.680 55 V HN 0.542 nan 8.190 nan 0.000 0.469 56 N N 0.600 119.273 118.700 -0.045 0.000 2.550 56 N HA -0.052 4.688 4.740 0.000 0.000 0.186 56 N C 1.742 177.380 175.510 0.212 0.000 1.110 56 N CA 1.296 54.432 53.050 0.143 0.000 0.912 56 N CB 0.039 38.637 38.487 0.186 0.000 0.968 56 N HN 0.737 nan 8.380 nan 0.000 0.448 57 S N -1.068 114.687 115.700 0.091 0.000 2.535 57 S HA 0.100 4.570 4.470 0.000 0.000 0.214 57 S C 0.786 175.408 174.600 0.037 0.000 0.980 57 S CA -0.348 57.895 58.200 0.071 0.000 0.907 57 S CB 0.001 63.227 63.200 0.044 0.000 0.790 57 S HN -0.102 nan 8.310 nan 0.000 0.510 58 V N 4.223 124.135 119.914 -0.003 0.000 2.055 58 V HA 0.417 4.537 4.120 0.000 0.000 0.248 58 V C 0.354 176.317 176.094 -0.218 0.000 1.476 58 V CA -0.259 61.952 62.300 -0.149 0.000 1.417 58 V CB -1.663 29.989 31.823 -0.284 0.000 1.465 58 V HN 0.683 nan 8.190 nan 0.000 0.502 59 R N 1.782 122.237 120.500 -0.075 0.000 2.733 59 R HA 0.532 4.872 4.340 0.000 0.000 0.272 59 R C -0.535 175.708 176.300 -0.094 0.000 1.029 59 R CA -0.862 55.167 56.100 -0.118 0.000 0.888 59 R CB 0.994 31.326 30.300 0.053 0.000 1.251 59 R HN 0.146 nan 8.270 nan 0.000 0.464 60 Y N -1.029 119.185 120.300 -0.143 0.000 2.563 60 Y HA 0.581 5.131 4.550 0.000 0.000 0.250 60 Y C -0.285 175.480 175.900 -0.224 0.000 1.126 60 Y CA -0.854 57.131 58.100 -0.191 0.000 1.231 60 Y CB 0.867 39.162 38.460 -0.275 0.000 1.288 60 Y HN 0.478 nan 8.280 nan 0.000 0.537 61 M N 1.540 120.960 119.600 -0.300 0.000 2.643 61 M HA 0.586 5.066 4.480 0.000 0.000 0.276 61 M C -1.445 174.767 176.300 -0.148 0.000 1.200 61 M CA -0.734 54.487 55.300 -0.130 0.000 0.863 61 M CB 1.860 34.441 32.600 -0.032 0.000 1.711 61 M HN 0.235 nan 8.290 nan 0.000 0.492 62 T N -0.684 113.830 114.554 -0.067 0.000 2.916 62 T HA 0.696 5.046 4.350 0.000 0.000 0.292 62 T C 0.660 175.335 174.700 -0.041 0.000 1.055 62 T CA -0.312 61.706 62.100 -0.136 0.000 1.009 62 T CB 1.542 70.326 68.868 -0.140 0.000 1.118 62 T HN 0.900 nan 8.240 nan 0.000 0.497 63 G N 0.054 108.789 108.800 -0.107 0.000 2.422 63 G HA2 -0.171 3.789 3.960 0.000 0.000 0.218 63 G HA3 -0.171 3.789 3.960 0.000 0.000 0.218 63 G C 1.106 175.987 174.900 -0.033 0.000 1.146 63 G CA 1.021 46.087 45.100 -0.056 0.000 0.769 63 G HN 0.935 nan 8.290 nan 0.000 0.547 64 E N 0.177 120.339 120.200 -0.065 0.000 2.085 64 E HA -0.212 4.138 4.350 0.000 0.000 0.194 64 E C 2.332 178.919 176.600 -0.021 0.000 0.994 64 E CA 1.487 57.857 56.400 -0.050 0.000 0.801 64 E CB -0.078 29.586 29.700 -0.060 0.000 0.743 64 E HN 0.337 nan 8.360 nan 0.000 0.453 65 K N -0.219 120.178 120.400 -0.005 0.000 2.097 65 K HA -0.077 4.243 4.320 0.000 0.000 0.205 65 K C 2.004 178.625 176.600 0.036 0.000 1.050 65 K CA 1.159 57.455 56.287 0.015 0.000 0.938 65 K CB -0.041 32.472 32.500 0.023 0.000 0.718 65 K HN 0.124 nan 8.250 nan 0.000 0.442 66 M N 1.096 120.740 119.600 0.073 0.000 2.175 66 M HA -0.076 4.404 4.480 0.000 0.000 0.264 66 M C 1.630 177.952 176.300 0.036 0.000 1.063 66 M CA 1.573 56.922 55.300 0.082 0.000 1.119 66 M CB -0.639 32.084 32.600 0.204 0.000 1.377 66 M HN 0.230 nan 8.290 nan 0.000 0.415 67 E N -0.570 119.641 120.200 0.018 0.000 2.110 67 E HA -0.130 4.220 4.350 0.000 0.000 0.193 67 E C 1.942 178.532 176.600 -0.017 0.000 0.988 67 E CA 1.387 57.776 56.400 -0.019 0.000 0.804 67 E CB -0.126 29.545 29.700 -0.048 0.000 0.745 67 E HN 0.420 nan 8.360 nan 0.000 0.458 68 S N 0.744 116.437 115.700 -0.012 0.000 2.440 68 S HA -0.119 4.351 4.470 0.000 0.000 0.238 68 S C 1.590 176.185 174.600 -0.008 0.000 1.010 68 S CA 0.907 59.100 58.200 -0.011 0.000 0.972 68 S CB -0.114 63.082 63.200 -0.007 0.000 0.774 68 S HN 0.230 nan 8.310 nan 0.000 0.501 69 R N 0.261 120.757 120.500 -0.007 0.000 2.359 69 R HA 0.209 4.549 4.340 0.000 0.000 0.231 69 R C 1.232 177.524 176.300 -0.015 0.000 0.913 69 R CA 0.507 56.600 56.100 -0.011 0.000 1.075 69 R CB 0.128 30.419 30.300 -0.014 0.000 1.087 69 R HN 0.439 nan 8.270 nan 0.000 0.515 70 G N 1.080 109.873 108.800 -0.013 0.000 2.132 70 G HA2 -0.230 3.730 3.960 0.000 0.000 0.228 70 G HA3 -0.230 3.730 3.960 0.000 0.000 0.228 70 G C 0.038 174.932 174.900 -0.010 0.000 1.000 70 G CA -0.093 45.000 45.100 -0.011 0.000 0.693 70 G HN 0.130 nan 8.290 nan 0.000 0.515 71 V N 0.134 120.043 119.914 -0.010 0.000 2.617 71 V HA 0.474 4.594 4.120 0.000 0.000 0.298 71 V C 0.404 176.488 176.094 -0.017 0.000 1.048 71 V CA -0.837 61.465 62.300 0.004 0.000 0.964 71 V CB 1.706 33.533 31.823 0.006 0.000 1.004 71 V HN 0.350 nan 8.190 nan 0.000 0.466 72 N N 2.291 120.976 118.700 -0.024 0.000 2.437 72 N HA 0.413 5.153 4.740 0.000 0.000 0.243 72 N C -0.768 174.567 175.510 -0.292 0.000 1.041 72 N CA -0.216 52.713 53.050 -0.203 0.000 0.940 72 N CB 1.349 39.751 38.487 -0.142 0.000 1.133 72 N HN 0.451 nan 8.380 nan 0.000 0.506 73 V N 3.202 122.898 119.914 -0.363 0.000 2.439 73 V HA 0.369 4.489 4.120 0.000 0.000 0.282 73 V C -0.504 175.221 176.094 -0.615 0.000 1.039 73 V CA -0.411 61.734 62.300 -0.258 0.000 0.913 73 V CB 0.246 32.006 31.823 -0.104 0.000 0.983 73 V HN 0.505 nan 8.190 nan 0.000 0.460 74 F N 3.149 122.923 119.950 -0.293 0.000 2.434 74 F HA 0.430 4.957 4.527 0.000 0.000 0.367 74 F C 0.814 176.480 175.800 -0.223 0.000 1.093 74 F CA -0.441 57.386 58.000 -0.287 0.000 1.085 74 F CB 1.365 40.084 39.000 -0.469 0.000 1.322 74 F HN 0.524 nan 8.300 nan 0.000 0.452 75 S N 1.299 116.951 115.700 -0.080 0.000 2.669 75 S HA 0.308 4.778 4.470 0.000 0.000 0.270 75 S C 0.566 175.154 174.600 -0.020 0.000 1.225 75 S CA -0.823 57.324 58.200 -0.087 0.000 0.991 75 S CB 0.728 63.842 63.200 -0.144 0.000 0.987 75 S HN 0.656 nan 8.310 nan 0.000 0.552 76 N N -0.352 118.329 118.700 -0.031 0.000 2.708 76 N HA -0.138 4.602 4.740 0.000 0.000 0.249 76 N C -0.972 174.549 175.510 0.018 0.000 1.097 76 N CA 1.309 54.349 53.050 -0.016 0.000 0.710 76 N CB -1.663 36.811 38.487 -0.020 0.000 1.032 76 N HN 0.755 nan 8.380 nan 0.000 0.551 77 T N 0.450 115.036 114.554 0.054 0.000 2.847 77 T HA 0.312 4.662 4.350 0.000 0.000 0.291 77 T C -0.090 174.662 174.700 0.087 0.000 0.998 77 T CA -0.584 61.580 62.100 0.107 0.000 0.967 77 T CB 2.638 71.640 68.868 0.223 0.000 0.954 77 T HN 0.120 nan 8.240 nan 0.000 0.441 78 E N 3.261 123.457 120.200 -0.005 0.000 2.191 78 E HA 0.471 4.821 4.350 0.000 0.000 0.278 78 E C -0.713 175.786 176.600 -0.168 0.000 0.972 78 E CA -0.735 55.607 56.400 -0.098 0.000 0.804 78 E CB 0.946 30.562 29.700 -0.139 0.000 1.110 78 E HN 0.544 nan 8.360 nan 0.000 0.394 79 I N 4.210 124.623 120.570 -0.262 0.000 2.312 79 I HA 0.051 4.221 4.170 0.000 0.000 0.291 79 I C 1.057 176.940 176.117 -0.390 0.000 1.031 79 I CA -0.036 61.088 61.300 -0.293 0.000 1.293 79 I CB 1.417 39.265 38.000 -0.253 0.000 1.403 79 I HN 0.661 nan 8.210 nan 0.000 0.484 80 T N 5.076 119.508 114.554 -0.204 0.000 3.009 80 T HA 0.251 4.601 4.350 0.000 0.000 0.258 80 T C 0.446 175.213 174.700 0.111 0.000 1.063 80 T CA 0.577 62.605 62.100 -0.121 0.000 1.139 80 T CB 0.254 69.076 68.868 -0.076 0.000 0.890 80 T HN 0.743 nan 8.240 nan 0.000 0.471 81 A N 0.091 123.023 122.820 0.187 0.000 2.608 81 A HA 0.707 5.027 4.320 0.000 0.000 0.292 81 A C -1.872 175.841 177.584 0.214 0.000 1.066 81 A CA -0.769 51.438 52.037 0.282 0.000 0.676 81 A CB 0.930 20.020 19.000 0.149 0.000 1.277 81 A HN 0.252 nan 8.150 nan 0.000 0.413 82 I N 0.371 121.037 120.570 0.159 0.000 2.474 82 I HA 0.445 4.615 4.170 0.000 0.000 0.294 82 I C -0.672 175.487 176.117 0.070 0.000 1.005 82 I CA -0.593 60.771 61.300 0.107 0.000 1.113 82 I CB 2.248 40.270 38.000 0.037 0.000 1.289 82 I HN 0.656 nan 8.210 nan 0.000 0.436 83 Q N 6.894 126.746 119.800 0.086 0.000 2.644 83 Q HA 0.278 4.618 4.340 0.000 0.000 0.245 83 Q C -1.980 174.040 176.000 0.034 0.000 1.064 83 Q CA -1.573 54.257 55.803 0.045 0.000 0.860 83 Q CB 1.081 29.841 28.738 0.036 0.000 1.145 83 Q HN 0.312 nan 8.270 nan 0.000 0.515 84 P HA -0.166 nan 4.420 nan 0.000 0.217 84 P C 0.487 177.740 177.300 -0.078 0.000 1.150 84 P CA 1.176 64.256 63.100 -0.034 0.000 0.832 84 P CB 0.475 32.146 31.700 -0.049 0.000 0.787 85 K N 0.100 120.497 120.400 -0.006 0.000 2.025 85 K HA -0.110 4.210 4.320 0.000 0.000 0.207 85 K C 1.686 178.365 176.600 0.132 0.000 1.049 85 K CA 1.243 57.562 56.287 0.053 0.000 0.933 85 K CB -0.283 32.234 32.500 0.029 0.000 0.714 85 K HN 0.247 nan 8.250 nan 0.000 0.438 86 E N 0.294 120.533 120.200 0.065 0.000 2.502 86 E HA -0.075 4.275 4.350 0.000 0.000 0.194 86 E C -0.509 176.121 176.600 0.049 0.000 1.062 86 E CA 0.271 56.702 56.400 0.052 0.000 0.867 86 E CB -0.576 29.127 29.700 0.005 0.000 0.888 86 E HN 0.354 nan 8.360 nan 0.000 0.510 87 H N 0.516 119.433 119.070 -0.256 0.000 2.748 87 H HA -0.146 4.410 4.556 0.000 0.000 0.322 87 H C -0.565 174.317 175.328 -0.743 0.000 1.208 87 H CA 0.775 56.400 56.048 -0.705 0.000 1.151 87 H CB -1.467 27.876 29.762 -0.698 0.000 1.505 87 H HN 0.382 nan 8.280 nan 0.000 0.429 88 Q N -0.179 119.513 119.800 -0.180 0.000 2.421 88 Q HA 0.673 5.013 4.340 0.000 0.000 0.280 88 Q C -0.259 175.861 176.000 0.201 0.000 1.085 88 Q CA -0.860 54.956 55.803 0.020 0.000 0.807 88 Q CB 3.464 32.206 28.738 0.008 0.000 1.405 88 Q HN 0.188 nan 8.270 nan 0.000 0.419 89 V N -2.295 117.721 119.914 0.169 0.000 2.914 89 V HA 0.824 4.944 4.120 0.000 0.000 0.314 89 V C -0.434 175.667 176.094 0.012 0.000 1.084 89 V CA -0.783 61.572 62.300 0.093 0.000 0.963 89 V CB 1.742 33.575 31.823 0.016 0.000 1.025 89 V HN 0.820 nan 8.190 nan 0.000 0.432 90 T N 2.221 116.775 114.554 0.001 0.000 2.794 90 T HA 0.688 5.038 4.350 0.000 0.000 0.280 90 T C -0.476 174.176 174.700 -0.080 0.000 0.987 90 T CA -0.050 62.033 62.100 -0.028 0.000 0.993 90 T CB 1.041 69.909 68.868 -0.000 0.000 0.939 90 T HN 1.986 nan 8.240 nan 0.000 0.449 91 V N 2.622 122.473 119.914 -0.105 0.000 2.555 91 V HA 0.749 4.869 4.120 0.000 0.000 0.302 91 V C -0.585 175.468 176.094 -0.068 0.000 1.038 91 V CA -1.047 61.172 62.300 -0.135 0.000 0.887 91 V CB 1.614 33.313 31.823 -0.207 0.000 0.991 91 V HN 1.029 nan 8.190 nan 0.000 0.434 92 K N 3.362 123.727 120.400 -0.058 0.000 2.394 92 K HA 0.326 4.646 4.320 0.000 0.000 0.260 92 K C -0.745 175.848 176.600 -0.011 0.000 0.967 92 K CA -0.531 55.736 56.287 -0.033 0.000 0.855 92 K CB 1.248 33.722 32.500 -0.044 0.000 1.101 92 K HN 0.973 nan 8.250 nan 0.000 0.433 93 D N 5.011 125.414 120.400 0.006 0.000 2.382 93 D HA -0.014 4.626 4.640 0.000 0.000 0.259 93 D C 0.792 177.094 176.300 0.003 0.000 1.224 93 D CA -0.131 53.883 54.000 0.022 0.000 0.894 93 D CB 0.984 41.803 40.800 0.032 0.000 1.127 93 D HN 0.445 nan 8.370 nan 0.000 0.487 94 L N 4.826 126.048 121.223 -0.002 0.000 2.395 94 L HA -0.088 4.252 4.340 0.000 0.000 0.218 94 L C 2.257 179.117 176.870 -0.016 0.000 1.130 94 L CA 0.750 55.580 54.840 -0.017 0.000 0.826 94 L CB -0.713 41.329 42.059 -0.028 0.000 0.941 94 L HN 0.549 nan 8.230 nan 0.000 0.451 95 V N -3.779 116.130 119.914 -0.009 0.000 2.500 95 V HA 0.002 4.122 4.120 0.000 0.000 0.243 95 V C 2.107 178.196 176.094 -0.007 0.000 1.039 95 V CA 1.337 63.630 62.300 -0.012 0.000 1.053 95 V CB -0.595 31.222 31.823 -0.011 0.000 0.695 95 V HN 0.457 nan 8.190 nan 0.000 0.463 96 S N -0.173 115.527 115.700 -0.000 0.000 2.503 96 S HA 0.395 4.865 4.470 0.000 0.000 0.217 96 S C 1.881 176.479 174.600 -0.002 0.000 0.999 96 S CA 0.892 59.092 58.200 0.000 0.000 0.914 96 S CB 0.337 63.541 63.200 0.007 0.000 0.782 96 S HN 1.816 nan 8.310 nan 0.000 0.520 97 G N 1.071 109.868 108.800 -0.005 0.000 2.199 97 G HA2 -0.248 3.712 3.960 0.000 0.000 0.254 97 G HA3 -0.248 3.712 3.960 0.000 0.000 0.254 97 G C -0.220 174.677 174.900 -0.005 0.000 0.982 97 G CA 0.157 45.252 45.100 -0.008 0.000 0.632 97 G HN 0.601 nan 8.290 nan 0.000 0.529 98 E N 1.072 121.272 120.200 0.000 0.000 2.290 98 E HA 0.400 4.751 4.350 0.000 0.000 0.277 98 E C 0.172 176.771 176.600 -0.002 0.000 1.035 98 E CA -0.033 56.368 56.400 0.001 0.000 0.873 98 E CB 0.981 30.686 29.700 0.008 0.000 1.029 98 E HN 0.540 nan 8.360 nan 0.000 0.419 99 E N 2.216 122.413 120.200 -0.006 0.000 2.250 99 E HA 0.383 4.733 4.350 0.000 0.000 0.269 99 E C -0.234 176.360 176.600 -0.010 0.000 1.018 99 E CA -0.574 55.818 56.400 -0.012 0.000 0.873 99 E CB 1.089 30.782 29.700 -0.012 0.000 1.134 99 E HN 0.431 nan 8.360 nan 0.000 0.403 100 R N -0.412 120.077 120.500 -0.017 0.000 2.690 100 R HA 0.475 4.815 4.340 0.000 0.000 0.269 100 R C -1.865 174.423 176.300 -0.019 0.000 1.037 100 R CA -0.831 55.262 56.100 -0.013 0.000 0.877 100 R CB 0.789 31.084 30.300 -0.009 0.000 1.255 100 R HN 0.271 nan 8.270 nan 0.000 0.467 101 V N 1.254 121.163 119.914 -0.008 0.000 2.472 101 V HA 0.392 4.512 4.120 0.000 0.000 0.290 101 V C -0.466 175.630 176.094 0.003 0.000 1.037 101 V CA -0.443 61.855 62.300 -0.004 0.000 0.908 101 V CB 1.536 33.361 31.823 0.004 0.000 0.985 101 V HN 0.794 nan 8.190 nan 0.000 0.454 102 E N 3.671 123.877 120.200 0.010 0.000 2.238 102 E HA 0.428 4.778 4.350 0.000 0.000 0.267 102 E C -0.690 175.957 176.600 0.077 0.000 0.887 102 E CA -0.492 55.933 56.400 0.041 0.000 0.769 102 E CB 1.379 31.099 29.700 0.033 0.000 1.187 102 E HN 0.693 nan 8.360 nan 0.000 0.416 103 N N 2.145 120.888 118.700 0.072 0.000 2.492 103 N HA 0.340 5.080 4.740 0.000 0.000 0.289 103 N C -1.123 174.457 175.510 0.116 0.000 1.133 103 N CA -0.330 52.737 53.050 0.028 0.000 0.961 103 N CB 1.219 39.698 38.487 -0.013 0.000 1.186 103 N HN 0.426 nan 8.380 nan 0.000 0.493 104 Y N -1.641 118.724 120.300 0.109 0.000 2.581 104 Y HA 0.467 5.017 4.550 0.000 0.000 0.345 104 Y C 0.005 176.002 175.900 0.161 0.000 1.036 104 Y CA -0.962 57.209 58.100 0.120 0.000 1.042 104 Y CB 0.921 39.449 38.460 0.112 0.000 1.289 104 Y HN 0.258 nan 8.280 nan 0.000 0.471 105 D N 0.384 120.983 120.400 0.331 0.000 2.259 105 D HA 0.088 4.728 4.640 0.000 0.000 0.216 105 D C -0.208 176.366 176.300 0.458 0.000 0.961 105 D CA 1.220 55.383 54.000 0.271 0.000 0.878 105 D CB 0.406 41.285 40.800 0.132 0.000 1.009 105 D HN 0.344 nan 8.370 nan 0.000 0.490 106 K N 0.456 121.122 120.400 0.443 0.000 2.469 106 K HA 0.463 4.783 4.320 0.000 0.000 0.254 106 K C -1.117 175.557 176.600 0.123 0.000 0.939 106 K CA -0.887 55.607 56.287 0.345 0.000 0.812 106 K CB 2.903 35.515 32.500 0.186 0.000 1.301 106 K HN -0.072 nan 8.250 nan 0.000 0.433 107 L N 2.856 124.036 121.223 -0.072 0.000 2.381 107 L HA 0.562 4.902 4.340 0.000 0.000 0.274 107 L C -1.269 175.610 176.870 0.015 0.000 0.988 107 L CA -0.443 54.212 54.840 -0.309 0.000 0.824 107 L CB 1.171 42.724 42.059 -0.843 0.000 1.263 107 L HN 0.586 nan 8.230 nan 0.000 0.410 108 I N 6.563 127.165 120.570 0.053 0.000 2.362 108 I HA 0.445 4.615 4.170 0.000 0.000 0.289 108 I C -0.259 175.931 176.117 0.122 0.000 0.994 108 I CA -0.570 60.807 61.300 0.128 0.000 1.158 108 I CB 1.403 39.449 38.000 0.076 0.000 1.315 108 I HN 0.583 nan 8.210 nan 0.000 0.451 109 I N 2.126 122.773 120.570 0.129 0.000 2.441 109 I HA 0.590 4.760 4.170 0.000 0.000 0.295 109 I C -0.104 176.112 176.117 0.165 0.000 0.994 109 I CA -0.291 61.100 61.300 0.152 0.000 1.144 109 I CB 2.052 40.139 38.000 0.145 0.000 1.314 109 I HN 0.412 nan 8.210 nan 0.000 0.445 110 S N 6.109 121.927 115.700 0.197 0.000 2.112 110 S HA 0.454 4.924 4.470 0.000 0.000 0.151 110 S C -1.527 173.197 174.600 0.206 0.000 1.723 110 S CA -1.096 57.219 58.200 0.192 0.000 1.263 110 S CB 0.338 63.665 63.200 0.212 0.000 1.194 110 S HN 0.718 nan 8.310 nan 0.000 0.419 111 P HA 0.223 nan 4.420 nan 0.000 0.236 111 P C 1.105 178.525 177.300 0.201 0.000 1.177 111 P CA 0.818 64.067 63.100 0.248 0.000 0.773 111 P CB -0.262 31.676 31.700 0.395 0.000 0.878 112 G N 0.559 109.466 108.800 0.178 0.000 2.569 112 G HA2 0.039 3.999 3.960 0.000 0.000 0.259 112 G HA3 0.039 3.999 3.960 0.000 0.000 0.259 112 G C -0.371 174.618 174.900 0.148 0.000 1.263 112 G CA -0.136 45.059 45.100 0.159 0.000 0.928 112 G HN 0.636 nan 8.290 nan 0.000 0.572 113 A N -2.268 120.636 122.820 0.140 0.000 2.566 113 A HA 0.884 5.204 4.320 0.000 0.000 0.292 113 A C -0.684 176.979 177.584 0.131 0.000 1.112 113 A CA 0.297 52.413 52.037 0.131 0.000 0.707 113 A CB 2.119 21.191 19.000 0.119 0.000 1.302 113 A HN 1.987 nan 8.150 nan 0.000 0.409 114 V N 1.349 121.340 119.914 0.127 0.000 2.864 114 V HA 0.561 4.681 4.120 0.000 0.000 0.314 114 V C -2.460 173.708 176.094 0.125 0.000 1.073 114 V CA -2.039 60.332 62.300 0.119 0.000 0.956 114 V CB 2.374 34.258 31.823 0.101 0.000 1.023 114 V HN 0.790 nan 8.190 nan 0.000 0.435 115 P HA 0.136 nan 4.420 nan 0.000 0.271 115 P C -0.884 176.490 177.300 0.124 0.000 1.220 115 P CA -0.026 63.140 63.100 0.110 0.000 0.768 115 P CB 0.173 31.895 31.700 0.035 0.000 0.848 116 F N 3.328 123.294 119.950 0.027 0.000 2.484 116 F HA 0.159 4.686 4.527 0.000 0.000 0.360 116 F C 0.669 176.484 175.800 0.025 0.000 1.101 116 F CA 0.228 58.246 58.000 0.030 0.000 1.251 116 F CB 0.536 39.552 39.000 0.027 0.000 1.132 116 F HN 0.317 nan 8.300 nan 0.000 0.570 117 E N 4.499 124.607 120.200 -0.154 0.000 2.207 117 E HA 0.345 4.696 4.350 0.000 0.000 0.270 117 E C -1.402 175.234 176.600 0.060 0.000 0.927 117 E CA -1.197 55.207 56.400 0.007 0.000 0.799 117 E CB 1.876 31.553 29.700 -0.038 0.000 1.172 117 E HN 0.340 nan 8.360 nan 0.000 0.404 118 L N 2.543 123.881 121.223 0.191 0.000 2.313 118 L HA 0.125 4.465 4.340 0.000 0.000 0.282 118 L C -0.233 176.714 176.870 0.130 0.000 1.092 118 L CA 0.132 55.089 54.840 0.195 0.000 0.831 118 L CB 0.390 42.558 42.059 0.182 0.000 1.159 118 L HN 0.448 nan 8.230 nan 0.000 0.442 119 D N 5.414 125.859 120.400 0.075 0.000 2.493 119 D HA 0.393 5.033 4.640 0.000 0.000 0.235 119 D C -0.490 175.838 176.300 0.048 0.000 1.117 119 D CA -0.250 53.781 54.000 0.051 0.000 0.930 119 D CB -0.029 40.773 40.800 0.004 0.000 1.010 119 D HN 0.386 nan 8.370 nan 0.000 0.514 120 I N -1.212 119.394 120.570 0.060 0.000 3.145 120 I HA 0.698 4.868 4.170 0.000 0.000 0.313 120 I C -2.590 173.554 176.117 0.045 0.000 1.122 120 I CA -3.136 58.171 61.300 0.011 0.000 0.987 120 I CB 1.814 39.760 38.000 -0.090 0.000 1.236 120 I HN -0.106 nan 8.210 nan 0.000 0.453 121 P HA 0.196 nan 4.420 nan 0.000 0.264 121 P C 0.641 178.014 177.300 0.120 0.000 1.193 121 P CA 1.132 64.264 63.100 0.053 0.000 0.763 121 P CB 0.669 32.384 31.700 0.024 0.000 0.810 122 G N 2.613 111.512 108.800 0.164 0.000 2.232 122 G HA2 -0.305 3.655 3.960 0.000 0.000 0.226 122 G HA3 -0.305 3.655 3.960 0.000 0.000 0.226 122 G C 1.353 176.419 174.900 0.277 0.000 0.996 122 G CA 0.349 45.593 45.100 0.240 0.000 0.626 122 G HN 0.565 nan 8.290 nan 0.000 0.509 123 K N 0.129 120.723 120.400 0.322 0.000 2.250 123 K HA -0.252 4.068 4.320 0.000 0.000 0.217 123 K C -0.057 176.581 176.600 0.063 0.000 1.010 123 K CA 2.376 58.801 56.287 0.230 0.000 0.937 123 K CB -0.144 32.441 32.500 0.141 0.000 0.892 123 K HN 0.457 nan 8.250 nan 0.000 0.481 124 D N -0.081 120.345 120.400 0.043 0.000 2.472 124 D HA 0.194 4.834 4.640 0.000 0.000 0.248 124 D C -0.792 175.512 176.300 0.006 0.000 1.271 124 D CA -0.189 53.811 54.000 -0.001 0.000 0.888 124 D CB 0.534 41.349 40.800 0.024 0.000 1.337 124 D HN 0.052 nan 8.370 nan 0.000 0.526 125 L N 1.159 122.368 121.223 -0.024 0.000 2.464 125 L HA 0.177 4.517 4.340 0.000 0.000 0.264 125 L C 0.881 177.736 176.870 -0.024 0.000 1.199 125 L CA -0.453 54.375 54.840 -0.019 0.000 0.818 125 L CB 0.621 42.663 42.059 -0.028 0.000 1.102 125 L HN 0.161 nan 8.230 nan 0.000 0.473 126 D N 0.750 121.151 120.400 0.002 0.000 2.368 126 D HA 0.031 4.672 4.640 0.000 0.000 0.240 126 D C 0.290 176.581 176.300 -0.014 0.000 1.169 126 D CA 0.190 54.210 54.000 0.034 0.000 0.906 126 D CB 0.170 40.998 40.800 0.046 0.000 1.187 126 D HN 0.585 nan 8.370 nan 0.000 0.435 127 N N -0.964 117.755 118.700 0.031 0.000 2.815 127 N HA -0.185 4.555 4.740 0.000 0.000 0.249 127 N C -0.867 174.473 175.510 -0.285 0.000 1.114 127 N CA 0.089 53.002 53.050 -0.228 0.000 0.717 127 N CB -1.234 37.095 38.487 -0.263 0.000 1.074 127 N HN 0.355 nan 8.380 nan 0.000 0.555 128 I N 1.515 122.036 120.570 -0.081 0.000 2.371 128 I HA 0.289 4.459 4.170 0.000 0.000 0.282 128 I C -0.446 175.736 176.117 0.109 0.000 1.031 128 I CA -0.654 60.554 61.300 -0.153 0.000 1.180 128 I CB 0.297 38.102 38.000 -0.325 0.000 1.336 128 I HN -0.015 nan 8.210 nan 0.000 0.467 129 Y N 5.507 125.664 120.300 -0.238 0.000 2.496 129 Y HA 0.586 5.137 4.550 0.000 0.000 0.331 129 Y C 0.028 175.496 175.900 -0.719 0.000 1.140 129 Y CA -1.221 56.601 58.100 -0.464 0.000 1.166 129 Y CB 1.293 39.630 38.460 -0.205 0.000 1.249 129 Y HN 0.250 nan 8.280 nan 0.000 0.479 130 L N 1.491 121.895 121.223 -1.366 0.000 2.298 130 L HA 0.533 4.873 4.340 0.000 0.000 0.268 130 L C -0.407 175.975 176.870 -0.813 0.000 1.010 130 L CA -1.157 53.063 54.840 -1.033 0.000 0.812 130 L CB 1.419 42.799 42.059 -1.131 0.000 1.331 130 L HN 0.627 nan 8.230 nan 0.000 0.450 131 M N 2.301 121.694 119.600 -0.345 0.000 1.986 131 M HA 0.451 4.931 4.480 0.000 0.000 0.247 131 M C -1.155 175.183 176.300 0.063 0.000 0.851 131 M CA -0.181 55.084 55.300 -0.058 0.000 0.785 131 M CB 0.301 32.923 32.600 0.036 0.000 1.554 131 M HN 0.548 nan 8.290 nan 0.000 0.361 132 R N 2.846 123.446 120.500 0.168 0.000 2.563 132 R HA 0.627 4.967 4.340 0.000 0.000 0.262 132 R C -0.711 175.775 176.300 0.311 0.000 1.128 132 R CA 0.342 56.585 56.100 0.238 0.000 0.969 132 R CB 1.785 32.200 30.300 0.191 0.000 1.251 132 R HN 0.802 nan 8.270 nan 0.000 0.442 133 G N 2.768 111.736 108.800 0.280 0.000 2.781 133 G HA2 -0.212 3.748 3.960 0.000 0.000 0.683 133 G HA3 -0.212 3.748 3.960 0.000 0.000 0.683 133 G C 0.309 175.047 174.900 -0.271 0.000 1.390 133 G CA -0.114 45.055 45.100 0.114 0.000 0.850 133 G HN 0.632 nan 8.290 nan 0.000 0.557 134 R N -0.165 119.763 120.500 -0.954 0.000 2.096 134 R HA -0.133 4.207 4.340 0.000 0.000 0.240 134 R C 2.783 178.697 176.300 -0.644 0.000 1.139 134 R CA 2.334 57.617 56.100 -1.362 0.000 0.952 134 R CB -0.401 29.095 30.300 -1.341 0.000 0.854 134 R HN 0.664 nan 8.270 nan 0.000 0.436 135 Q N -1.040 118.470 119.800 -0.483 0.000 2.084 135 Q HA -0.177 4.163 4.340 0.000 0.000 0.202 135 Q C 2.034 177.812 176.000 -0.369 0.000 0.978 135 Q CA 1.419 56.957 55.803 -0.441 0.000 0.844 135 Q CB -0.391 28.025 28.738 -0.537 0.000 0.898 135 Q HN 0.473 nan 8.270 nan 0.000 0.426 136 W N 0.694 121.879 121.300 -0.191 0.000 2.418 136 W HA -0.075 4.585 4.660 0.000 0.000 0.292 136 W C 2.444 178.934 176.519 -0.049 0.000 1.213 136 W CA 0.676 57.937 57.345 -0.139 0.000 1.283 136 W CB -0.162 29.252 29.460 -0.075 0.000 1.119 136 W HN 0.151 nan 8.180 nan 0.000 0.542 137 A N 0.643 123.568 122.820 0.175 0.000 1.883 137 A HA -0.229 4.091 4.320 0.000 0.000 0.217 137 A C 1.804 179.557 177.584 0.281 0.000 1.186 137 A CA 1.859 54.036 52.037 0.233 0.000 0.624 137 A CB -0.971 18.111 19.000 0.136 0.000 0.822 137 A HN 0.297 nan 8.150 nan 0.000 0.444 138 I N -0.665 119.961 120.570 0.092 0.000 2.179 138 I HA -0.275 3.895 4.170 0.000 0.000 0.242 138 I C 2.496 178.688 176.117 0.125 0.000 1.088 138 I CA 1.724 63.090 61.300 0.110 0.000 1.357 138 I CB -0.336 37.627 38.000 -0.061 0.000 1.051 138 I HN 0.303 nan 8.210 nan 0.000 0.409 139 K N 0.198 120.638 120.400 0.068 0.000 2.097 139 K HA -0.173 4.147 4.320 0.000 0.000 0.206 139 K C 2.021 178.830 176.600 0.348 0.000 1.049 139 K CA 1.129 57.486 56.287 0.116 0.000 0.933 139 K CB -0.146 32.275 32.500 -0.133 0.000 0.717 139 K HN 0.123 nan 8.250 nan 0.000 0.442 140 L N 1.495 122.947 121.223 0.381 0.000 2.093 140 L HA -0.136 4.204 4.340 0.000 0.000 0.208 140 L C 2.244 179.298 176.870 0.307 0.000 1.085 140 L CA 1.702 56.838 54.840 0.494 0.000 0.755 140 L CB -0.765 41.561 42.059 0.445 0.000 0.904 140 L HN 0.018 nan 8.230 nan 0.000 0.435 141 K N -0.407 120.088 120.400 0.158 0.000 2.057 141 K HA -0.166 4.154 4.320 0.000 0.000 0.207 141 K C 2.040 178.665 176.600 0.040 0.000 1.049 141 K CA 1.238 57.512 56.287 -0.023 0.000 0.931 141 K CB -0.072 32.370 32.500 -0.097 0.000 0.714 141 K HN 0.268 nan 8.250 nan 0.000 0.440 142 Q N 0.558 120.429 119.800 0.119 0.000 2.124 142 Q HA -0.119 4.221 4.340 0.000 0.000 0.202 142 Q C 1.686 177.769 176.000 0.140 0.000 0.977 142 Q CA 1.166 57.036 55.803 0.111 0.000 0.850 142 Q CB -0.186 28.625 28.738 0.122 0.000 0.901 142 Q HN 0.240 nan 8.270 nan 0.000 0.429 143 K N 0.256 120.794 120.400 0.230 0.000 2.283 143 K HA -0.007 4.313 4.320 0.000 0.000 0.202 143 K C 1.969 178.743 176.600 0.289 0.000 1.048 143 K CA 0.672 57.108 56.287 0.248 0.000 0.948 143 K CB -0.439 32.235 32.500 0.290 0.000 0.742 143 K HN 0.167 nan 8.250 nan 0.000 0.458 144 T N 1.123 115.803 114.554 0.209 0.000 2.833 144 T HA -0.068 4.282 4.350 0.000 0.000 0.269 144 T C 1.473 176.202 174.700 0.050 0.000 1.054 144 T CA 1.401 63.533 62.100 0.053 0.000 1.135 144 T CB 0.087 68.826 68.868 -0.214 0.000 0.869 144 T HN 0.160 nan 8.240 nan 0.000 0.466 145 V N -0.988 118.952 119.914 0.044 0.000 3.319 145 V HA 0.373 4.493 4.120 0.000 0.000 0.317 145 V C 0.077 176.197 176.094 0.043 0.000 1.411 145 V CA -0.620 61.698 62.300 0.029 0.000 1.112 145 V CB 0.119 31.947 31.823 0.008 0.000 1.031 145 V HN 0.097 nan 8.190 nan 0.000 0.448 146 D N 3.019 123.457 120.400 0.064 0.000 2.317 146 D HA 0.273 4.913 4.640 0.000 0.000 0.252 146 D C -1.081 175.244 176.300 0.042 0.000 1.174 146 D CA -2.106 51.925 54.000 0.052 0.000 0.866 146 D CB 2.135 42.970 40.800 0.058 0.000 1.127 146 D HN 0.200 nan 8.370 nan 0.000 0.467 147 P HA -0.079 nan 4.420 nan 0.000 0.226 147 P C 0.586 177.897 177.300 0.020 0.000 1.153 147 P CA 0.617 63.732 63.100 0.024 0.000 0.777 147 P CB 0.541 32.252 31.700 0.019 0.000 0.794 148 E N -0.024 120.186 120.200 0.016 0.000 2.347 148 E HA 0.014 4.364 4.350 0.000 0.000 0.196 148 E C 0.592 177.192 176.600 0.000 0.000 1.008 148 E CA 0.361 56.765 56.400 0.007 0.000 0.852 148 E CB -0.175 29.527 29.700 0.004 0.000 0.783 148 E HN 0.174 nan 8.360 nan 0.000 0.505 149 V N 3.741 123.659 119.914 0.006 0.000 2.372 149 V HA 0.080 4.200 4.120 0.000 0.000 0.261 149 V C 1.016 177.114 176.094 0.008 0.000 1.055 149 V CA -0.100 62.195 62.300 -0.008 0.000 0.930 149 V CB 0.651 32.473 31.823 -0.001 0.000 1.031 149 V HN 0.132 nan 8.190 nan 0.000 0.479 150 N N 3.046 121.744 118.700 -0.003 0.000 2.463 150 N HA 0.107 4.847 4.740 0.000 0.000 0.183 150 N C 0.136 175.648 175.510 0.003 0.000 1.064 150 N CA 0.214 53.269 53.050 0.009 0.000 0.879 150 N CB 0.526 39.019 38.487 0.010 0.000 1.148 150 N HN 0.497 nan 8.380 nan 0.000 0.451 151 N N 1.366 120.055 118.700 -0.019 0.000 2.417 151 N HA 0.225 4.965 4.740 0.000 0.000 0.274 151 N C -0.894 174.572 175.510 -0.074 0.000 0.987 151 N CA -0.209 52.827 53.050 -0.022 0.000 0.912 151 N CB 3.059 41.544 38.487 -0.004 0.000 1.177 151 N HN -0.107 nan 8.380 nan 0.000 0.490 152 V N 0.936 120.789 119.914 -0.101 0.000 2.680 152 V HA 0.646 4.766 4.120 0.000 0.000 0.309 152 V C -0.819 175.192 176.094 -0.138 0.000 1.052 152 V CA -0.510 61.671 62.300 -0.198 0.000 0.908 152 V CB 1.909 33.477 31.823 -0.425 0.000 1.001 152 V HN 0.227 nan 8.190 nan 0.000 0.431 153 V N 6.290 126.119 119.914 -0.141 0.000 2.417 153 V HA 0.629 4.749 4.120 0.000 0.000 0.291 153 V C -0.047 175.983 176.094 -0.107 0.000 1.024 153 V CA -0.063 62.174 62.300 -0.106 0.000 0.861 153 V CB 1.696 33.482 31.823 -0.061 0.000 0.985 153 V HN 1.168 nan 8.190 nan 0.000 0.436 154 V N 5.956 125.818 119.914 -0.086 0.000 2.555 154 V HA 0.686 4.806 4.120 0.000 0.000 0.302 154 V C -0.561 175.508 176.094 -0.042 0.000 1.038 154 V CA -0.499 61.767 62.300 -0.056 0.000 0.887 154 V CB 1.735 33.543 31.823 -0.025 0.000 0.991 154 V HN 0.703 nan 8.190 nan 0.000 0.434 155 I N 6.032 126.594 120.570 -0.013 0.000 2.321 155 I HA 0.830 5.000 4.170 0.000 0.000 0.291 155 I C 0.650 176.770 176.117 0.005 0.000 0.998 155 I CA 0.174 61.472 61.300 -0.003 0.000 1.227 155 I CB 1.178 39.201 38.000 0.038 0.000 1.368 155 I HN 1.220 nan 8.210 nan 0.000 0.466 156 G N 3.616 112.413 108.800 -0.005 0.000 3.187 156 G HA2 -0.030 3.930 3.960 0.000 0.000 0.682 156 G HA3 -0.030 3.930 3.960 0.000 0.000 0.682 156 G C -0.213 174.696 174.900 0.015 0.000 1.266 156 G CA -0.298 44.806 45.100 0.006 0.000 0.902 156 G HN 0.736 nan 8.290 nan 0.000 0.589 157 S N 0.913 116.625 115.700 0.020 0.000 2.651 157 S HA 0.635 5.105 4.470 0.000 0.000 0.246 157 S C 1.172 175.814 174.600 0.070 0.000 1.039 157 S CA 0.670 58.887 58.200 0.029 0.000 1.013 157 S CB 0.766 63.971 63.200 0.009 0.000 0.861 157 S HN 1.801 nan 8.310 nan 0.000 0.485 158 G N 0.594 109.457 108.800 0.106 0.000 2.509 158 G HA2 0.377 4.337 3.960 0.000 0.000 0.269 158 G HA3 0.377 4.337 3.960 0.000 0.000 0.269 158 G C 0.304 175.331 174.900 0.211 0.000 1.416 158 G CA -0.821 44.408 45.100 0.215 0.000 1.052 158 G HN 0.209 nan 8.290 nan 0.000 0.542 159 Y N -0.312 120.050 120.300 0.102 0.000 2.040 159 Y HA -0.243 4.308 4.550 0.000 0.000 0.275 159 Y C 2.750 178.641 175.900 -0.014 0.000 1.171 159 Y CA 2.219 60.282 58.100 -0.061 0.000 1.123 159 Y CB -0.127 38.224 38.460 -0.182 0.000 0.963 159 Y HN 0.252 nan 8.280 nan 0.000 0.493 160 I N -0.928 119.789 120.570 0.245 0.000 2.353 160 I HA -0.215 3.955 4.170 0.000 0.000 0.248 160 I C 2.590 178.754 176.117 0.078 0.000 1.119 160 I CA 1.200 62.592 61.300 0.153 0.000 1.417 160 I CB -0.898 37.199 38.000 0.163 0.000 1.078 160 I HN 0.356 nan 8.210 nan 0.000 0.421 161 G N 1.367 110.212 108.800 0.075 0.000 2.402 161 G HA2 -0.161 3.799 3.960 0.000 0.000 0.216 161 G HA3 -0.161 3.799 3.960 0.000 0.000 0.216 161 G C 1.566 176.484 174.900 0.031 0.000 1.162 161 G CA 0.307 45.437 45.100 0.050 0.000 0.777 161 G HN 0.142 nan 8.290 nan 0.000 0.539 162 I N 1.328 121.903 120.570 0.009 0.000 2.286 162 I HA -0.085 4.085 4.170 0.000 0.000 0.248 162 I C 2.536 178.612 176.117 -0.068 0.000 1.115 162 I CA 0.834 62.122 61.300 -0.020 0.000 1.392 162 I CB -1.155 36.826 38.000 -0.033 0.000 1.065 162 I HN 0.341 nan 8.210 nan 0.000 0.418 163 E N 0.893 121.031 120.200 -0.104 0.000 2.077 163 E HA -0.190 4.160 4.350 0.000 0.000 0.193 163 E C 2.337 178.915 176.600 -0.036 0.000 0.989 163 E CA 1.440 57.769 56.400 -0.118 0.000 0.800 163 E CB -0.085 29.551 29.700 -0.107 0.000 0.746 163 E HN 0.486 nan 8.360 nan 0.000 0.452 164 A N 1.523 124.369 122.820 0.044 0.000 1.898 164 A HA -0.090 4.230 4.320 0.000 0.000 0.216 164 A C 2.414 180.120 177.584 0.203 0.000 1.181 164 A CA 1.609 53.739 52.037 0.155 0.000 0.620 164 A CB -0.637 18.471 19.000 0.181 0.000 0.819 164 A HN 0.291 nan 8.150 nan 0.000 0.442 165 A N -0.278 122.614 122.820 0.120 0.000 1.908 165 A HA -0.238 4.082 4.320 0.000 0.000 0.218 165 A C 2.057 179.714 177.584 0.122 0.000 1.181 165 A CA 1.971 54.086 52.037 0.129 0.000 0.627 165 A CB -0.580 18.473 19.000 0.088 0.000 0.818 165 A HN 0.692 nan 8.150 nan 0.000 0.445 166 E N -0.327 119.867 120.200 -0.011 0.000 2.072 166 E HA -0.092 4.258 4.350 0.000 0.000 0.191 166 E C 2.148 178.678 176.600 -0.118 0.000 0.985 166 E CA 0.966 57.253 56.400 -0.189 0.000 0.801 166 E CB -0.254 29.129 29.700 -0.528 0.000 0.750 166 E HN 0.533 nan 8.360 nan 0.000 0.452 167 A N 0.132 122.884 122.820 -0.113 0.000 1.933 167 A HA -0.130 4.190 4.320 0.000 0.000 0.218 167 A C 1.843 179.288 177.584 -0.233 0.000 1.175 167 A CA 1.078 52.999 52.037 -0.193 0.000 0.628 167 A CB -0.715 18.136 19.000 -0.249 0.000 0.814 167 A HN 0.340 nan 8.150 nan 0.000 0.444 168 F N -0.141 119.807 119.950 -0.003 0.000 2.293 168 F HA 0.074 4.601 4.527 0.000 0.000 0.297 168 F C 2.684 178.505 175.800 0.035 0.000 1.089 168 F CA 0.721 58.728 58.000 0.011 0.000 1.377 168 F CB -0.269 38.735 39.000 0.008 0.000 1.051 168 F HN 0.254 nan 8.300 nan 0.000 0.511 169 A N 0.154 123.104 122.820 0.216 0.000 1.873 169 A HA -0.186 4.135 4.320 0.000 0.000 0.215 169 A C 2.184 179.865 177.584 0.162 0.000 1.186 169 A CA 1.509 53.667 52.037 0.202 0.000 0.616 169 A CB -0.555 18.627 19.000 0.303 0.000 0.823 169 A HN 0.286 nan 8.150 nan 0.000 0.442 170 K N -0.246 120.234 120.400 0.133 0.000 2.211 170 K HA 0.013 4.333 4.320 0.000 0.000 0.203 170 K C 1.750 178.365 176.600 0.024 0.000 1.050 170 K CA 0.864 57.202 56.287 0.085 0.000 0.945 170 K CB -0.228 32.287 32.500 0.025 0.000 0.732 170 K HN 0.429 nan 8.250 nan 0.000 0.451 171 A N 0.439 123.255 122.820 -0.008 0.000 2.252 171 A HA 0.167 4.487 4.320 0.000 0.000 0.207 171 A C 1.265 178.872 177.584 0.039 0.000 1.194 171 A CA 0.810 52.837 52.037 -0.016 0.000 0.809 171 A CB -0.404 18.550 19.000 -0.078 0.000 0.814 171 A HN 0.409 nan 8.150 nan 0.000 0.482 172 G N -0.938 107.899 108.800 0.062 0.000 2.141 172 G HA2 -0.191 3.769 3.960 0.000 0.000 0.231 172 G HA3 -0.191 3.769 3.960 0.000 0.000 0.231 172 G C 0.058 175.004 174.900 0.075 0.000 0.984 172 G CA 0.272 45.408 45.100 0.060 0.000 0.660 172 G HN 0.397 nan 8.290 nan 0.000 0.525 173 K N -0.249 120.217 120.400 0.111 0.000 2.106 173 K HA 0.656 4.976 4.320 0.000 0.000 0.246 173 K C 0.141 176.792 176.600 0.085 0.000 0.987 173 K CA -0.912 55.439 56.287 0.107 0.000 0.904 173 K CB 0.825 33.422 32.500 0.162 0.000 1.071 173 K HN 0.036 nan 8.250 nan 0.000 0.453 174 K N 0.716 121.150 120.400 0.055 0.000 2.227 174 K HA 0.320 4.640 4.320 0.000 0.000 0.280 174 K C -0.799 175.823 176.600 0.036 0.000 1.041 174 K CA -0.356 55.958 56.287 0.044 0.000 0.905 174 K CB 0.917 33.436 32.500 0.032 0.000 1.068 174 K HN 0.226 nan 8.250 nan 0.000 0.470 175 V N 3.007 122.946 119.914 0.042 0.000 2.495 175 V HA 0.465 4.585 4.120 0.000 0.000 0.298 175 V C -0.368 175.725 176.094 -0.001 0.000 1.031 175 V CA -0.797 61.517 62.300 0.024 0.000 0.871 175 V CB 2.158 34.025 31.823 0.073 0.000 0.988 175 V HN 0.748 nan 8.190 nan 0.000 0.432 176 T N 3.854 118.380 114.554 -0.045 0.000 2.807 176 T HA 0.593 4.943 4.350 0.000 0.000 0.279 176 T C -0.489 174.139 174.700 -0.121 0.000 0.993 176 T CA -0.410 61.630 62.100 -0.100 0.000 0.970 176 T CB 1.750 70.508 68.868 -0.183 0.000 0.950 176 T HN 0.340 nan 8.240 nan 0.000 0.441 177 V N 4.770 124.620 119.914 -0.107 0.000 2.398 177 V HA 0.529 4.649 4.120 0.000 0.000 0.286 177 V C -0.227 175.786 176.094 -0.136 0.000 1.026 177 V CA -0.711 61.536 62.300 -0.089 0.000 0.868 177 V CB 1.143 32.946 31.823 -0.034 0.000 0.982 177 V HN 0.770 nan 8.190 nan 0.000 0.443 178 I N 4.169 124.656 120.570 -0.140 0.000 2.474 178 I HA 0.657 4.827 4.170 0.000 0.000 0.294 178 I C -0.837 175.234 176.117 -0.076 0.000 1.005 178 I CA -0.275 60.936 61.300 -0.148 0.000 1.113 178 I CB 2.146 40.029 38.000 -0.195 0.000 1.289 178 I HN 0.532 nan 8.210 nan 0.000 0.436 179 D N 3.062 123.426 120.400 -0.059 0.000 2.623 179 D HA 0.324 4.964 4.640 0.000 0.000 0.241 179 D C 0.406 176.686 176.300 -0.034 0.000 1.241 179 D CA -0.536 53.439 54.000 -0.040 0.000 0.788 179 D CB 1.988 42.769 40.800 -0.032 0.000 1.413 179 D HN 0.494 nan 8.370 nan 0.000 0.429 180 I N -0.650 119.899 120.570 -0.034 0.000 2.439 180 I HA 0.099 4.269 4.170 0.000 0.000 0.251 180 I C 0.742 176.840 176.117 -0.031 0.000 1.139 180 I CA 0.405 61.687 61.300 -0.031 0.000 1.438 180 I CB -0.194 37.785 38.000 -0.036 0.000 1.085 180 I HN 0.086 nan 8.210 nan 0.000 0.427 181 L N 2.550 123.752 121.223 -0.035 0.000 2.472 181 L HA 0.040 4.380 4.340 0.000 0.000 0.260 181 L C 1.273 178.126 176.870 -0.028 0.000 1.209 181 L CA -0.047 54.772 54.840 -0.035 0.000 0.817 181 L CB 0.241 42.277 42.059 -0.038 0.000 1.106 181 L HN 0.327 nan 8.230 nan 0.000 0.479 182 D N 0.025 120.408 120.400 -0.028 0.000 2.339 182 D HA 0.009 4.649 4.640 0.000 0.000 0.217 182 D C 0.345 176.630 176.300 -0.025 0.000 1.050 182 D CA 0.232 54.217 54.000 -0.024 0.000 0.856 182 D CB 0.410 41.197 40.800 -0.022 0.000 0.922 182 D HN 0.397 nan 8.370 nan 0.000 0.518 183 R N 0.681 121.164 120.500 -0.027 0.000 2.651 183 R HA 0.406 4.746 4.340 0.000 0.000 0.278 183 R C -2.758 173.527 176.300 -0.024 0.000 1.010 183 R CA -1.689 54.393 56.100 -0.029 0.000 0.896 183 R CB 2.350 32.630 30.300 -0.034 0.000 1.211 183 R HN -0.028 nan 8.270 nan 0.000 0.456 184 P HA 0.082 nan 4.420 nan 0.000 0.271 184 P C 0.229 177.527 177.300 -0.003 0.000 1.218 184 P CA -0.049 63.047 63.100 -0.007 0.000 0.780 184 P CB 0.786 32.481 31.700 -0.008 0.000 0.901 185 L N 0.391 121.646 121.223 0.054 0.000 4.232 185 L HA -0.254 4.086 4.340 0.000 0.000 0.415 185 L C 1.763 178.675 176.870 0.069 0.000 1.168 185 L CA 0.660 55.578 54.840 0.130 0.000 0.966 185 L CB -2.254 39.808 42.059 0.005 0.000 2.052 185 L HN 0.642 nan 8.230 nan 0.000 0.887 186 G N -0.549 108.249 108.800 -0.004 0.000 2.470 186 G HA2 -0.081 3.879 3.960 0.000 0.000 0.220 186 G HA3 -0.081 3.879 3.960 0.000 0.000 0.220 186 G C 1.250 176.077 174.900 -0.121 0.000 1.121 186 G CA 0.867 45.931 45.100 -0.059 0.000 0.766 186 G HN 0.301 nan 8.290 nan 0.000 0.553 187 V N -0.541 119.253 119.914 -0.200 0.000 2.809 187 V HA -0.070 4.050 4.120 0.000 0.000 0.256 187 V C 1.996 177.735 176.094 -0.591 0.000 1.080 187 V CA 1.194 63.231 62.300 -0.438 0.000 1.102 187 V CB -0.523 30.932 31.823 -0.614 0.000 0.705 187 V HN 0.519 nan 8.190 nan 0.000 0.475 188 Y N -1.964 118.297 120.300 -0.064 0.000 2.558 188 Y HA 0.463 5.013 4.550 0.000 0.000 0.273 188 Y C 0.418 176.202 175.900 -0.194 0.000 1.100 188 Y CA -0.374 57.685 58.100 -0.067 0.000 1.276 188 Y CB 0.539 39.023 38.460 0.040 0.000 1.196 188 Y HN 0.081 nan 8.280 nan 0.000 0.527 189 L N 0.009 121.154 121.223 -0.130 0.000 2.409 189 L HA 0.383 4.723 4.340 0.000 0.000 0.262 189 L C -0.861 175.919 176.870 -0.149 0.000 0.992 189 L CA -1.138 53.535 54.840 -0.278 0.000 0.817 189 L CB 1.662 43.469 42.059 -0.420 0.000 1.350 189 L HN -0.112 nan 8.230 nan 0.000 0.411 190 D N 0.706 121.050 120.400 -0.093 0.000 2.411 190 D HA 0.202 4.842 4.640 0.000 0.000 0.251 190 D C 0.852 177.218 176.300 0.111 0.000 1.201 190 D CA -0.371 53.653 54.000 0.039 0.000 0.996 190 D CB 1.041 41.900 40.800 0.097 0.000 1.101 190 D HN 0.383 nan 8.370 nan 0.000 0.504 191 K N 0.448 120.885 120.400 0.062 0.000 2.103 191 K HA -0.155 4.165 4.320 0.000 0.000 0.207 191 K C 1.505 178.112 176.600 0.010 0.000 1.048 191 K CA 1.114 57.415 56.287 0.023 0.000 0.930 191 K CB 0.167 32.671 32.500 0.006 0.000 0.716 191 K HN 0.406 nan 8.250 nan 0.000 0.444 192 E N -0.148 120.067 120.200 0.024 0.000 2.265 192 E HA -0.190 4.160 4.350 0.000 0.000 0.196 192 E C 1.664 178.076 176.600 -0.312 0.000 0.996 192 E CA 1.137 57.471 56.400 -0.111 0.000 0.832 192 E CB -0.400 29.222 29.700 -0.131 0.000 0.756 192 E HN 0.335 nan 8.360 nan 0.000 0.491 193 F N 2.137 121.964 119.950 -0.206 0.000 2.220 193 F HA -0.015 4.512 4.527 0.000 0.000 0.290 193 F C 2.859 178.436 175.800 -0.370 0.000 1.080 193 F CA 1.567 59.343 58.000 -0.373 0.000 1.318 193 F CB -0.899 37.902 39.000 -0.332 0.000 1.063 193 F HN 0.063 nan 8.300 nan 0.000 0.498 194 T N -2.766 111.748 114.554 -0.067 0.000 2.962 194 T HA -0.133 4.218 4.350 0.000 0.000 0.270 194 T C 1.437 176.058 174.700 -0.132 0.000 1.088 194 T CA 1.370 63.394 62.100 -0.125 0.000 1.127 194 T CB -0.472 68.343 68.868 -0.088 0.000 0.883 194 T HN 0.029 nan 8.240 nan 0.000 0.493 195 D N 1.227 121.553 120.400 -0.124 0.000 2.123 195 D HA -0.051 4.589 4.640 0.000 0.000 0.196 195 D C 2.233 178.436 176.300 -0.162 0.000 0.992 195 D CA 0.748 54.679 54.000 -0.116 0.000 0.833 195 D CB -0.403 40.345 40.800 -0.087 0.000 0.954 195 D HN 0.325 nan 8.370 nan 0.000 0.455 196 V N 0.691 120.439 119.914 -0.277 0.000 2.358 196 V HA -0.169 3.951 4.120 0.000 0.000 0.246 196 V C 2.584 178.447 176.094 -0.384 0.000 1.047 196 V CA 1.006 63.078 62.300 -0.378 0.000 1.035 196 V CB -0.357 31.028 31.823 -0.730 0.000 0.658 196 V HN 0.204 nan 8.190 nan 0.000 0.452 197 L N -0.383 120.614 121.223 -0.377 0.000 2.093 197 L HA -0.144 4.196 4.340 0.000 0.000 0.208 197 L C 2.627 179.429 176.870 -0.113 0.000 1.085 197 L CA 1.708 56.397 54.840 -0.253 0.000 0.755 197 L CB -0.954 40.985 42.059 -0.200 0.000 0.904 197 L HN 0.345 nan 8.230 nan 0.000 0.435 198 T N -0.631 113.862 114.554 -0.102 0.000 2.720 198 T HA -0.203 4.147 4.350 0.000 0.000 0.268 198 T C 1.728 176.398 174.700 -0.051 0.000 1.037 198 T CA 1.390 63.456 62.100 -0.056 0.000 1.144 198 T CB -0.137 68.699 68.868 -0.053 0.000 0.864 198 T HN 0.401 nan 8.240 nan 0.000 0.444 199 E N 0.477 120.637 120.200 -0.067 0.000 2.051 199 E HA -0.169 4.181 4.350 0.000 0.000 0.192 199 E C 2.339 178.913 176.600 -0.044 0.000 0.991 199 E CA 1.123 57.495 56.400 -0.047 0.000 0.799 199 E CB -0.111 29.566 29.700 -0.038 0.000 0.748 199 E HN 0.423 nan 8.360 nan 0.000 0.449 200 E N 0.973 121.150 120.200 -0.039 0.000 2.058 200 E HA -0.204 4.146 4.350 0.000 0.000 0.194 200 E C 1.983 178.512 176.600 -0.120 0.000 0.997 200 E CA 1.548 57.941 56.400 -0.013 0.000 0.801 200 E CB -0.074 29.694 29.700 0.114 0.000 0.746 200 E HN 0.184 nan 8.360 nan 0.000 0.450 201 M N -0.243 119.332 119.600 -0.042 0.000 2.117 201 M HA -0.137 4.343 4.480 0.000 0.000 0.262 201 M C 2.247 178.493 176.300 -0.090 0.000 1.065 201 M CA 1.681 56.959 55.300 -0.037 0.000 1.114 201 M CB -0.280 32.381 32.600 0.101 0.000 1.361 201 M HN 0.115 nan 8.290 nan 0.000 0.408 202 E N 0.432 120.597 120.200 -0.058 0.000 2.204 202 E HA -0.141 4.209 4.350 0.000 0.000 0.195 202 E C 1.931 178.486 176.600 -0.076 0.000 0.990 202 E CA 1.074 57.444 56.400 -0.050 0.000 0.821 202 E CB -0.093 29.589 29.700 -0.031 0.000 0.750 202 E HN 0.495 nan 8.360 nan 0.000 0.477 203 A N 0.762 123.517 122.820 -0.109 0.000 2.121 203 A HA -0.112 4.208 4.320 0.000 0.000 0.218 203 A C 1.144 178.624 177.584 -0.175 0.000 1.154 203 A CA 1.084 53.049 52.037 -0.119 0.000 0.679 203 A CB -0.139 18.791 19.000 -0.116 0.000 0.795 203 A HN 0.138 nan 8.150 nan 0.000 0.458 204 N N 0.931 119.472 118.700 -0.265 0.000 2.389 204 N HA 0.070 4.810 4.740 0.000 0.000 0.260 204 N C -0.505 174.932 175.510 -0.122 0.000 1.191 204 N CA 0.192 53.062 53.050 -0.300 0.000 0.885 204 N CB -0.068 37.939 38.487 -0.800 0.000 1.162 204 N HN 0.580 nan 8.380 nan 0.000 0.512 205 N N 0.700 119.357 118.700 -0.071 0.000 2.700 205 N HA -0.249 4.491 4.740 0.000 0.000 0.265 205 N C -1.016 174.504 175.510 0.016 0.000 0.975 205 N CA 0.565 53.605 53.050 -0.017 0.000 0.800 205 N CB -1.317 37.169 38.487 -0.001 0.000 0.908 205 N HN 0.375 nan 8.380 nan 0.000 0.551 206 I N 0.972 121.551 120.570 0.015 0.000 2.362 206 I HA 0.165 4.335 4.170 0.000 0.000 0.289 206 I C 0.441 176.567 176.117 0.015 0.000 0.994 206 I CA -0.588 60.736 61.300 0.040 0.000 1.158 206 I CB 1.877 39.928 38.000 0.085 0.000 1.315 206 I HN 0.079 nan 8.210 nan 0.000 0.451 207 T N 7.182 121.741 114.554 0.008 0.000 2.767 207 T HA 0.501 4.851 4.350 0.000 0.000 0.288 207 T C -0.147 174.541 174.700 -0.021 0.000 0.963 207 T CA -0.222 61.879 62.100 0.001 0.000 1.019 207 T CB 0.749 69.627 68.868 0.017 0.000 0.923 207 T HN 0.179 nan 8.240 nan 0.000 0.468 208 I N 3.214 123.774 120.570 -0.017 0.000 2.307 208 I HA 0.428 4.598 4.170 0.000 0.000 0.289 208 I C 0.447 176.543 176.117 -0.035 0.000 1.021 208 I CA -0.315 60.966 61.300 -0.031 0.000 1.224 208 I CB 1.125 39.115 38.000 -0.017 0.000 1.376 208 I HN 0.681 nan 8.210 nan 0.000 0.470 209 A N 5.323 128.098 122.820 -0.075 0.000 2.621 209 A HA 0.577 4.897 4.320 0.000 0.000 0.329 209 A C 0.473 178.030 177.584 -0.046 0.000 1.458 209 A CA -0.469 51.532 52.037 -0.059 0.000 1.052 209 A CB -0.499 18.398 19.000 -0.172 0.000 1.142 209 A HN 0.682 nan 8.150 nan 0.000 0.523 210 T N -1.048 113.494 114.554 -0.020 0.000 2.902 210 T HA 0.575 4.925 4.350 0.000 0.000 0.280 210 T C 1.008 175.704 174.700 -0.008 0.000 0.992 210 T CA 0.181 62.270 62.100 -0.019 0.000 1.015 210 T CB 1.388 70.246 68.868 -0.017 0.000 1.044 210 T HN 2.097 nan 8.240 nan 0.000 0.520 211 G N 0.979 109.772 108.800 -0.012 0.000 2.221 211 G HA2 -0.177 3.783 3.960 0.000 0.000 0.265 211 G HA3 -0.177 3.783 3.960 0.000 0.000 0.265 211 G C -0.334 174.567 174.900 0.002 0.000 1.041 211 G CA 0.252 45.347 45.100 -0.007 0.000 0.807 211 G HN 0.954 nan 8.290 nan 0.000 0.502 212 E N -0.518 119.683 120.200 0.002 0.000 2.317 212 E HA 0.559 4.909 4.350 0.000 0.000 0.270 212 E C -0.689 175.912 176.600 0.001 0.000 0.885 212 E CA -0.758 55.652 56.400 0.016 0.000 0.760 212 E CB 1.752 31.483 29.700 0.052 0.000 1.227 212 E HN 0.091 nan 8.360 nan 0.000 0.434 213 T N 1.388 115.943 114.554 0.001 0.000 2.758 213 T HA 0.228 4.578 4.350 0.000 0.000 0.285 213 T C -0.059 174.630 174.700 -0.017 0.000 0.981 213 T CA -0.584 61.508 62.100 -0.012 0.000 0.965 213 T CB 0.932 69.792 68.868 -0.013 0.000 0.927 213 T HN 0.123 nan 8.240 nan 0.000 0.448 214 V N 4.491 124.383 119.914 -0.036 0.000 2.521 214 V HA 0.071 4.191 4.120 0.000 0.000 0.286 214 V C 1.244 177.275 176.094 -0.104 0.000 1.034 214 V CA 0.436 62.692 62.300 -0.074 0.000 1.045 214 V CB 0.606 32.359 31.823 -0.116 0.000 0.974 214 V HN 0.934 nan 8.190 nan 0.000 0.480 215 E N 4.281 124.417 120.200 -0.105 0.000 2.162 215 E HA 0.153 4.503 4.350 0.000 0.000 0.193 215 E C 0.672 177.178 176.600 -0.157 0.000 0.953 215 E CA 0.239 56.578 56.400 -0.101 0.000 0.849 215 E CB 0.509 30.175 29.700 -0.057 0.000 0.810 215 E HN 0.770 nan 8.360 nan 0.000 0.470 216 R N -0.588 119.790 120.500 -0.204 0.000 2.692 216 R HA 0.323 4.663 4.340 0.000 0.000 0.269 216 R C -1.751 174.390 176.300 -0.264 0.000 1.030 216 R CA -0.778 55.188 56.100 -0.223 0.000 0.882 216 R CB 0.582 30.838 30.300 -0.072 0.000 1.250 216 R HN -0.179 nan 8.270 nan 0.000 0.465 217 Y N 0.386 120.699 120.300 0.021 0.000 2.342 217 Y HA 0.434 4.984 4.550 0.000 0.000 0.334 217 Y C 0.066 175.974 175.900 0.014 0.000 1.067 217 Y CA -0.575 57.536 58.100 0.018 0.000 1.128 217 Y CB 1.812 40.280 38.460 0.014 0.000 1.200 217 Y HN 0.514 nan 8.280 nan 0.000 0.464 218 E N 0.817 121.116 120.200 0.165 0.000 2.256 218 E HA 0.778 5.128 4.350 0.000 0.000 0.267 218 E C -0.461 176.184 176.600 0.075 0.000 0.892 218 E CA -0.785 55.671 56.400 0.093 0.000 0.775 218 E CB 2.290 32.024 29.700 0.056 0.000 1.207 218 E HN 0.874 nan 8.360 nan 0.000 0.420 219 G N 1.687 110.518 108.800 0.051 0.000 2.321 219 G HA2 0.053 4.013 3.960 0.000 0.000 0.298 219 G HA3 0.053 4.013 3.960 0.000 0.000 0.298 219 G C -1.837 173.077 174.900 0.025 0.000 1.385 219 G CA -0.840 44.279 45.100 0.031 0.000 0.856 219 G HN 0.433 nan 8.290 nan 0.000 0.584 220 D N 0.318 120.727 120.400 0.016 0.000 2.441 220 D HA 0.521 5.161 4.640 0.000 0.000 0.231 220 D C 1.259 177.565 176.300 0.011 0.000 1.073 220 D CA 1.303 55.311 54.000 0.013 0.000 0.850 220 D CB 0.939 41.745 40.800 0.010 0.000 1.062 220 D HN 1.552 nan 8.370 nan 0.000 0.524 221 G N 4.428 113.235 108.800 0.013 0.000 3.444 221 G HA2 -0.328 3.632 3.960 0.000 0.000 0.222 221 G HA3 -0.328 3.632 3.960 0.000 0.000 0.222 221 G C 0.297 175.201 174.900 0.007 0.000 1.358 221 G CA 0.727 45.833 45.100 0.011 0.000 0.880 221 G HN 0.616 nan 8.290 nan 0.000 0.555 222 R N 0.137 120.637 120.500 0.001 0.000 2.892 222 R HA 0.844 5.184 4.340 0.000 0.000 0.265 222 R C -0.070 176.219 176.300 -0.018 0.000 1.025 222 R CA -0.598 55.494 56.100 -0.013 0.000 0.982 222 R CB 1.065 31.355 30.300 -0.016 0.000 1.185 222 R HN 0.817 nan 8.270 nan 0.000 0.484 223 V N 1.021 120.908 119.914 -0.044 0.000 2.740 223 V HA 0.034 4.154 4.120 0.000 0.000 0.303 223 V C -0.007 176.075 176.094 -0.019 0.000 1.054 223 V CA 0.707 62.987 62.300 -0.034 0.000 1.106 223 V CB 1.069 32.833 31.823 -0.099 0.000 0.957 223 V HN 0.878 nan 8.190 nan 0.000 0.486 224 Q N 3.246 123.054 119.800 0.013 0.000 2.330 224 Q HA 0.359 4.699 4.340 0.000 0.000 0.254 224 Q C -0.270 175.752 176.000 0.037 0.000 0.777 224 Q CA -0.056 55.755 55.803 0.015 0.000 0.972 224 Q CB 0.887 29.633 28.738 0.014 0.000 1.236 224 Q HN 0.540 nan 8.270 nan 0.000 0.508 225 K N 0.520 120.960 120.400 0.067 0.000 2.508 225 K HA 0.551 4.871 4.320 0.000 0.000 0.260 225 K C -1.425 175.257 176.600 0.138 0.000 0.949 225 K CA -0.651 55.685 56.287 0.082 0.000 0.834 225 K CB 2.890 35.422 32.500 0.054 0.000 1.365 225 K HN -0.191 nan 8.250 nan 0.000 0.437 226 V N 1.887 121.897 119.914 0.160 0.000 2.487 226 V HA 0.370 4.490 4.120 0.000 0.000 0.298 226 V C -0.532 175.641 176.094 0.131 0.000 1.028 226 V CA -0.956 61.447 62.300 0.172 0.000 0.860 226 V CB 1.846 33.788 31.823 0.199 0.000 0.991 226 V HN 0.551 nan 8.190 nan 0.000 0.427 227 V N 3.736 123.674 119.914 0.041 0.000 2.555 227 V HA 0.922 5.042 4.120 0.000 0.000 0.302 227 V C 0.100 176.205 176.094 0.018 0.000 1.038 227 V CA 0.143 62.461 62.300 0.030 0.000 0.887 227 V CB 1.979 33.796 31.823 -0.010 0.000 0.991 227 V HN 0.986 nan 8.190 nan 0.000 0.434 228 T N 1.343 115.932 114.554 0.058 0.000 2.889 228 T HA 0.406 4.756 4.350 0.000 0.000 0.278 228 T C 0.823 175.533 174.700 0.017 0.000 0.995 228 T CA 0.189 62.319 62.100 0.051 0.000 0.966 228 T CB 1.409 70.355 68.868 0.131 0.000 1.237 228 T HN 0.851 nan 8.240 nan 0.000 0.591 229 D N -0.082 120.325 120.400 0.012 0.000 2.264 229 D HA -0.100 4.540 4.640 0.000 0.000 0.208 229 D C 1.179 177.480 176.300 0.002 0.000 0.966 229 D CA 0.916 54.917 54.000 0.001 0.000 0.864 229 D CB -0.018 40.782 40.800 -0.000 0.000 0.933 229 D HN 0.504 nan 8.370 nan 0.000 0.499 230 K N -0.687 119.723 120.400 0.016 0.000 2.373 230 K HA 0.209 4.529 4.320 0.000 0.000 0.200 230 K C 0.515 177.101 176.600 -0.023 0.000 1.054 230 K CA -0.240 56.051 56.287 0.007 0.000 1.065 230 K CB 0.983 33.501 32.500 0.029 0.000 0.886 230 K HN 0.084 nan 8.250 nan 0.000 0.546 231 N N -0.422 118.249 118.700 -0.047 0.000 3.348 231 N HA 0.314 5.054 4.740 0.000 0.000 0.233 231 N C -2.025 173.316 175.510 -0.282 0.000 1.440 231 N CA -0.288 52.641 53.050 -0.203 0.000 0.887 231 N CB 2.080 40.383 38.487 -0.308 0.000 1.410 231 N HN -0.025 nan 8.380 nan 0.000 0.502 232 A N 1.155 123.699 122.820 -0.461 0.000 2.393 232 A HA 0.745 5.065 4.320 0.000 0.000 0.306 232 A C -1.972 175.315 177.584 -0.496 0.000 1.050 232 A CA -0.347 51.509 52.037 -0.303 0.000 0.724 232 A CB 0.844 19.759 19.000 -0.142 0.000 1.248 232 A HN 0.496 nan 8.150 nan 0.000 0.424 233 Y N 1.206 121.506 120.300 -0.000 0.000 2.376 233 Y HA 0.327 4.877 4.550 0.000 0.000 0.340 233 Y C -0.065 175.836 175.900 0.002 0.000 0.965 233 Y CA -0.726 57.374 58.100 0.000 0.000 1.078 233 Y CB 1.675 40.136 38.460 0.000 0.000 1.193 233 Y HN 0.617 nan 8.280 nan 0.000 0.452 234 D N 2.362 122.831 120.400 0.116 0.000 2.414 234 D HA 0.441 5.081 4.640 0.000 0.000 0.242 234 D C -0.521 175.820 176.300 0.069 0.000 1.129 234 D CA 0.470 54.510 54.000 0.068 0.000 0.885 234 D CB 1.371 42.194 40.800 0.038 0.000 1.198 234 D HN 0.644 nan 8.370 nan 0.000 0.437 235 A N 1.929 124.771 122.820 0.036 0.000 2.437 235 A HA 0.289 4.610 4.320 0.000 0.000 0.293 235 A C 0.032 177.594 177.584 -0.037 0.000 1.038 235 A CA -0.705 51.331 52.037 -0.002 0.000 0.708 235 A CB 1.339 20.346 19.000 0.012 0.000 1.251 235 A HN 0.349 nan 8.150 nan 0.000 0.409 236 D N 0.958 121.316 120.400 -0.070 0.000 2.327 236 D HA 0.134 4.774 4.640 0.000 0.000 0.205 236 D C 0.127 176.331 176.300 -0.159 0.000 0.989 236 D CA 0.831 54.777 54.000 -0.090 0.000 0.873 236 D CB 0.717 41.472 40.800 -0.075 0.000 0.955 236 D HN 0.376 nan 8.370 nan 0.000 0.515 237 L N 0.937 122.033 121.223 -0.212 0.000 2.505 237 L HA 0.340 4.680 4.340 0.000 0.000 0.259 237 L C -1.768 174.926 176.870 -0.295 0.000 0.952 237 L CA -0.545 54.095 54.840 -0.333 0.000 0.840 237 L CB 2.613 44.409 42.059 -0.438 0.000 1.358 237 L HN -0.374 nan 8.230 nan 0.000 0.409 238 V N 4.255 123.993 119.914 -0.292 0.000 2.604 238 V HA 0.532 4.652 4.120 0.000 0.000 0.305 238 V C -0.359 175.615 176.094 -0.199 0.000 1.043 238 V CA -0.598 61.583 62.300 -0.198 0.000 0.888 238 V CB 2.304 34.038 31.823 -0.149 0.000 0.995 238 V HN 0.485 nan 8.190 nan 0.000 0.429 239 V N 5.227 125.053 119.914 -0.147 0.000 2.409 239 V HA 0.425 4.545 4.120 0.000 0.000 0.291 239 V C -0.227 175.834 176.094 -0.055 0.000 1.020 239 V CA -0.639 61.602 62.300 -0.098 0.000 0.848 239 V CB 1.865 33.648 31.823 -0.068 0.000 0.990 239 V HN 0.599 nan 8.190 nan 0.000 0.430 240 V N 4.384 124.264 119.914 -0.058 0.000 2.348 240 V HA 0.643 4.763 4.120 0.000 0.000 0.270 240 V C 0.663 176.756 176.094 -0.002 0.000 1.037 240 V CA -0.006 62.294 62.300 0.000 0.000 0.872 240 V CB 1.217 33.056 31.823 0.027 0.000 1.002 240 V HN 0.990 nan 8.190 nan 0.000 0.464 241 A N 4.166 127.001 122.820 0.025 0.000 3.129 241 A HA 0.473 4.793 4.320 0.000 0.000 0.282 241 A C 0.697 178.308 177.584 0.045 0.000 0.948 241 A CA -0.072 51.988 52.037 0.037 0.000 1.027 241 A CB 0.836 19.860 19.000 0.040 0.000 1.123 241 A HN 0.556 nan 8.150 nan 0.000 0.485 242 V N -0.278 119.666 119.914 0.051 0.000 3.052 242 V HA 0.392 4.512 4.120 0.000 0.000 0.254 242 V C 1.345 177.414 176.094 -0.041 0.000 1.100 242 V CA 2.005 64.307 62.300 0.003 0.000 1.112 242 V CB 0.191 32.029 31.823 0.026 0.000 0.738 242 V HN 1.131 nan 8.190 nan 0.000 0.469 243 G N -1.346 107.468 108.800 0.023 0.000 2.350 243 G HA2 0.312 4.272 3.960 0.000 0.000 0.276 243 G HA3 0.312 4.272 3.960 0.000 0.000 0.276 243 G C -1.815 173.156 174.900 0.118 0.000 1.313 243 G CA 0.160 45.266 45.100 0.010 0.000 0.903 243 G HN 0.074 nan 8.290 nan 0.000 0.490 244 V N 0.321 120.309 119.914 0.123 0.000 2.888 244 V HA 0.730 4.850 4.120 0.000 0.000 0.309 244 V C -0.361 175.857 176.094 0.207 0.000 1.114 244 V CA -0.802 61.600 62.300 0.170 0.000 0.940 244 V CB 2.002 33.892 31.823 0.112 0.000 1.021 244 V HN 0.786 nan 8.190 nan 0.000 0.426 245 R N 5.848 126.484 120.500 0.228 0.000 2.346 245 R HA 0.472 4.812 4.340 0.000 0.000 0.311 245 R C -2.520 173.863 176.300 0.139 0.000 0.983 245 R CA -1.797 54.423 56.100 0.199 0.000 0.880 245 R CB 1.833 32.227 30.300 0.157 0.000 1.100 245 R HN 0.476 nan 8.270 nan 0.000 0.453 246 P HA -0.106 nan 4.420 nan 0.000 0.268 246 P C -0.940 176.441 177.300 0.134 0.000 1.204 246 P CA 0.145 63.313 63.100 0.114 0.000 0.768 246 P CB 0.501 32.256 31.700 0.091 0.000 0.842 247 N N 2.540 121.340 118.700 0.167 0.000 3.050 247 N HA 0.037 4.777 4.740 0.000 0.000 0.289 247 N C 0.143 175.853 175.510 0.333 0.000 1.209 247 N CA -0.093 53.093 53.050 0.227 0.000 1.154 247 N CB -0.098 38.517 38.487 0.213 0.000 1.444 247 N HN 0.388 nan 8.380 nan 0.000 0.529 248 T N -2.470 112.212 114.554 0.213 0.000 3.144 248 T HA 0.243 4.593 4.350 0.000 0.000 0.290 248 T C 1.474 176.151 174.700 -0.039 0.000 0.966 248 T CA 0.015 62.132 62.100 0.028 0.000 0.907 248 T CB 0.392 69.238 68.868 -0.037 0.000 1.152 248 T HN 0.197 nan 8.240 nan 0.000 0.532 249 A N 2.078 124.978 122.820 0.133 0.000 1.972 249 A HA 0.034 4.354 4.320 0.000 0.000 0.219 249 A C 2.054 179.694 177.584 0.092 0.000 1.169 249 A CA 1.261 53.349 52.037 0.086 0.000 0.635 249 A CB -1.225 17.842 19.000 0.111 0.000 0.810 249 A HN 0.876 nan 8.150 nan 0.000 0.446 250 W N -0.412 120.890 121.300 0.003 0.000 2.538 250 W HA 0.040 4.700 4.660 0.000 0.000 0.254 250 W C 0.662 177.178 176.519 -0.005 0.000 1.249 250 W CA 0.563 57.907 57.345 -0.002 0.000 1.253 250 W CB -0.981 28.478 29.460 -0.003 0.000 1.130 250 W HN 0.273 nan 8.180 nan 0.000 0.618 251 L N 0.574 121.473 121.223 -0.541 0.000 2.640 251 L HA 0.209 4.549 4.340 0.000 0.000 0.230 251 L C 1.260 177.964 176.870 -0.276 0.000 1.123 251 L CA -0.017 54.470 54.840 -0.588 0.000 0.900 251 L CB -0.357 41.229 42.059 -0.790 0.000 1.146 251 L HN -0.322 nan 8.230 nan 0.000 0.484 252 K N 0.675 120.978 120.400 -0.162 0.000 2.447 252 K HA 0.206 4.526 4.320 0.000 0.000 0.281 252 K C 1.101 177.653 176.600 -0.079 0.000 1.031 252 K CA 0.975 57.203 56.287 -0.097 0.000 1.019 252 K CB 0.502 32.973 32.500 -0.048 0.000 0.918 252 K HN 0.220 nan 8.250 nan 0.000 0.476 253 G N 2.403 111.157 108.800 -0.077 0.000 2.284 253 G HA2 -0.283 3.677 3.960 0.000 0.000 0.230 253 G HA3 -0.283 3.677 3.960 0.000 0.000 0.230 253 G C 0.996 175.852 174.900 -0.073 0.000 1.021 253 G CA 0.517 45.581 45.100 -0.060 0.000 0.619 253 G HN 0.633 nan 8.290 nan 0.000 0.510 254 T N 0.581 115.071 114.554 -0.107 0.000 2.953 254 T HA 0.489 4.839 4.350 0.000 0.000 0.247 254 T C 0.993 175.618 174.700 -0.125 0.000 1.029 254 T CA 1.048 63.081 62.100 -0.112 0.000 1.144 254 T CB 0.163 68.943 68.868 -0.148 0.000 0.870 254 T HN 0.323 nan 8.240 nan 0.000 0.446 255 L N 1.015 122.144 121.223 -0.158 0.000 2.341 255 L HA 0.500 4.840 4.340 0.000 0.000 0.267 255 L C -0.358 176.428 176.870 -0.140 0.000 1.009 255 L CA -1.039 53.711 54.840 -0.150 0.000 0.819 255 L CB 2.236 44.188 42.059 -0.180 0.000 1.323 255 L HN 0.031 nan 8.230 nan 0.000 0.425 256 E N 1.947 122.067 120.200 -0.133 0.000 2.376 256 E HA 0.373 4.723 4.350 0.000 0.000 0.266 256 E C -1.123 175.373 176.600 -0.173 0.000 1.009 256 E CA 0.013 56.329 56.400 -0.141 0.000 0.902 256 E CB 0.900 30.513 29.700 -0.145 0.000 0.972 256 E HN 0.275 nan 8.360 nan 0.000 0.439 257 L N 2.840 123.969 121.223 -0.158 0.000 2.341 257 L HA 0.399 4.739 4.340 0.000 0.000 0.267 257 L C 0.214 177.000 176.870 -0.141 0.000 1.009 257 L CA -1.094 53.664 54.840 -0.137 0.000 0.819 257 L CB 1.490 43.504 42.059 -0.075 0.000 1.323 257 L HN 0.510 nan 8.230 nan 0.000 0.425 258 H N 1.207 120.259 119.070 -0.029 0.000 2.603 258 H HA 0.116 4.672 4.556 0.000 0.000 0.370 258 H C -1.618 173.701 175.328 -0.015 0.000 1.225 258 H CA -1.447 54.589 56.048 -0.020 0.000 1.410 258 H CB 1.065 30.815 29.762 -0.019 0.000 1.495 258 H HN 0.330 nan 8.280 nan 0.000 0.602 259 P HA -0.148 nan 4.420 nan 0.000 0.219 259 P C 0.849 178.182 177.300 0.055 0.000 1.146 259 P CA 1.342 64.478 63.100 0.061 0.000 0.808 259 P CB 0.208 31.936 31.700 0.046 0.000 0.779 260 N N -1.507 117.231 118.700 0.063 0.000 2.398 260 N HA 0.089 4.829 4.740 0.000 0.000 0.188 260 N C 1.246 176.794 175.510 0.062 0.000 1.122 260 N CA 0.782 53.862 53.050 0.050 0.000 0.866 260 N CB -0.776 37.725 38.487 0.023 0.000 0.970 260 N HN 0.202 nan 8.380 nan 0.000 0.462 261 G N -0.974 107.866 108.800 0.067 0.000 2.213 261 G HA2 -0.226 3.734 3.960 0.000 0.000 0.236 261 G HA3 -0.226 3.734 3.960 0.000 0.000 0.236 261 G C -0.391 174.544 174.900 0.059 0.000 0.991 261 G CA 0.055 45.188 45.100 0.054 0.000 0.629 261 G HN 0.257 nan 8.290 nan 0.000 0.517 262 L N 1.601 122.880 121.223 0.094 0.000 2.439 262 L HA 0.504 4.844 4.340 0.000 0.000 0.269 262 L C 1.288 178.234 176.870 0.126 0.000 1.179 262 L CA -0.577 54.331 54.840 0.112 0.000 0.828 262 L CB 0.672 42.801 42.059 0.117 0.000 1.106 262 L HN 0.236 nan 8.230 nan 0.000 0.467 263 I N 3.080 123.687 120.570 0.062 0.000 2.529 263 I HA 0.073 4.243 4.170 0.000 0.000 0.284 263 I C 0.628 176.737 176.117 -0.013 0.000 1.082 263 I CA -0.372 60.919 61.300 -0.016 0.000 1.406 263 I CB 0.188 38.167 38.000 -0.035 0.000 1.405 263 I HN 0.434 nan 8.210 nan 0.000 0.548 264 K N 5.130 125.426 120.400 -0.173 0.000 2.276 264 K HA 0.368 4.688 4.320 0.000 0.000 0.283 264 K C -0.145 176.410 176.600 -0.075 0.000 1.044 264 K CA -0.262 55.901 56.287 -0.208 0.000 0.944 264 K CB 0.945 33.238 32.500 -0.344 0.000 1.012 264 K HN 0.735 nan 8.250 nan 0.000 0.472 265 T N -0.957 113.595 114.554 -0.003 0.000 2.883 265 T HA 0.315 4.665 4.350 0.000 0.000 0.301 265 T C -0.658 174.056 174.700 0.024 0.000 1.158 265 T CA -1.137 60.964 62.100 0.001 0.000 1.007 265 T CB 1.674 70.550 68.868 0.014 0.000 1.186 265 T HN 0.564 nan 8.240 nan 0.000 0.499 266 D N -0.196 120.229 120.400 0.041 0.000 2.567 266 D HA 0.207 4.847 4.640 0.000 0.000 0.275 266 D C 1.229 177.536 176.300 0.012 0.000 1.195 266 D CA -0.728 53.302 54.000 0.049 0.000 1.087 266 D CB 0.309 41.174 40.800 0.108 0.000 1.165 266 D HN 0.674 nan 8.370 nan 0.000 0.609 267 E N -0.747 119.398 120.200 -0.092 0.000 2.516 267 E HA -0.164 4.186 4.350 0.000 0.000 0.199 267 E C 0.350 176.771 176.600 -0.300 0.000 1.069 267 E CA 0.666 56.938 56.400 -0.214 0.000 0.876 267 E CB -0.515 28.994 29.700 -0.317 0.000 0.843 267 E HN 0.582 nan 8.360 nan 0.000 0.530 268 Y N 0.029 120.424 120.300 0.158 0.000 2.485 268 Y HA 0.279 4.829 4.550 0.000 0.000 0.260 268 Y C 0.880 176.950 175.900 0.283 0.000 1.173 268 Y CA -0.238 58.003 58.100 0.234 0.000 1.252 268 Y CB 0.441 39.036 38.460 0.225 0.000 1.123 268 Y HN -0.173 nan 8.280 nan 0.000 0.524 269 M N -1.305 118.460 119.600 0.275 0.000 2.976 269 M HA -0.261 4.219 4.480 0.000 0.000 0.206 269 M C -0.375 176.057 176.300 0.220 0.000 0.591 269 M CA 0.727 56.172 55.300 0.241 0.000 0.777 269 M CB -2.148 30.637 32.600 0.309 0.000 2.782 269 M HN 0.256 nan 8.290 nan 0.000 0.331 270 R N 1.347 121.908 120.500 0.101 0.000 2.389 270 R HA 0.459 4.799 4.340 0.000 0.000 0.295 270 R C 1.309 177.519 176.300 -0.150 0.000 1.075 270 R CA 0.580 56.540 56.100 -0.233 0.000 1.005 270 R CB 0.696 30.881 30.300 -0.191 0.000 0.987 270 R HN 0.437 nan 8.270 nan 0.000 0.452 271 T N -1.417 113.005 114.554 -0.220 0.000 2.793 271 T HA 0.034 4.384 4.350 0.000 0.000 0.299 271 T C 1.472 176.088 174.700 -0.140 0.000 1.038 271 T CA -0.178 61.833 62.100 -0.148 0.000 0.948 271 T CB 0.859 69.637 68.868 -0.150 0.000 1.231 271 T HN 0.554 nan 8.240 nan 0.000 0.538 272 S N -0.858 114.769 115.700 -0.122 0.000 2.474 272 S HA 0.025 4.495 4.470 0.000 0.000 0.235 272 S C 0.470 175.010 174.600 -0.100 0.000 0.997 272 S CA 0.163 58.301 58.200 -0.102 0.000 0.949 272 S CB -0.423 62.717 63.200 -0.099 0.000 0.766 272 S HN 0.686 nan 8.310 nan 0.000 0.517 273 E N 2.389 122.517 120.200 -0.120 0.000 2.191 273 E HA 0.466 4.816 4.350 0.000 0.000 0.274 273 E C -2.935 173.587 176.600 -0.129 0.000 0.948 273 E CA -2.799 53.537 56.400 -0.107 0.000 0.802 273 E CB 1.175 30.813 29.700 -0.102 0.000 1.137 273 E HN 0.168 nan 8.360 nan 0.000 0.397 274 P HA 0.070 nan 4.420 nan 0.000 0.268 274 P C -0.446 176.821 177.300 -0.055 0.000 1.205 274 P CA 0.149 63.212 63.100 -0.062 0.000 0.771 274 P CB 0.417 32.129 31.700 0.019 0.000 0.858 275 D N -1.441 118.934 120.400 -0.041 0.000 3.079 275 D HA -0.138 4.502 4.640 0.000 0.000 0.214 275 D C -0.074 176.267 176.300 0.068 0.000 1.145 275 D CA 1.016 55.085 54.000 0.116 0.000 0.958 275 D CB -1.466 39.514 40.800 0.300 0.000 1.117 275 D HN 0.361 nan 8.370 nan 0.000 0.416 276 V N -0.956 118.848 119.914 -0.182 0.000 2.540 276 V HA 0.703 4.824 4.120 0.000 0.000 0.302 276 V C -0.754 175.143 176.094 -0.328 0.000 1.035 276 V CA -0.781 61.444 62.300 -0.124 0.000 0.873 276 V CB 1.510 33.260 31.823 -0.121 0.000 0.992 276 V HN -0.076 nan 8.190 nan 0.000 0.428 277 F N 4.481 124.418 119.950 -0.020 0.000 2.492 277 F HA 0.930 5.457 4.527 0.000 0.000 0.327 277 F C 0.568 176.369 175.800 0.002 0.000 1.079 277 F CA -0.048 57.957 58.000 0.008 0.000 0.967 277 F CB 2.206 41.225 39.000 0.031 0.000 1.169 277 F HN 0.886 nan 8.300 nan 0.000 0.472 278 A N 1.931 124.841 122.820 0.149 0.000 2.435 278 A HA 0.916 5.236 4.320 0.000 0.000 0.304 278 A C -1.558 176.080 177.584 0.090 0.000 1.064 278 A CA -0.731 51.364 52.037 0.096 0.000 0.727 278 A CB 1.769 20.789 19.000 0.033 0.000 1.284 278 A HN 0.612 nan 8.150 nan 0.000 0.415 279 V N 0.230 120.194 119.914 0.083 0.000 3.188 279 V HA 0.848 4.968 4.120 0.000 0.000 0.305 279 V C 0.646 176.778 176.094 0.064 0.000 1.232 279 V CA 0.806 63.139 62.300 0.056 0.000 1.043 279 V CB 2.038 33.913 31.823 0.086 0.000 1.068 279 V HN 2.648 nan 8.190 nan 0.000 0.439 280 G N 2.586 111.410 108.800 0.040 0.000 2.587 280 G HA2 -0.151 3.809 3.960 0.000 0.000 0.212 280 G HA3 -0.151 3.809 3.960 0.000 0.000 0.212 280 G C 0.090 175.021 174.900 0.051 0.000 1.327 280 G CA 0.355 45.496 45.100 0.067 0.000 0.898 280 G HN 0.690 nan 8.290 nan 0.000 0.551 281 D N 0.398 120.842 120.400 0.073 0.000 2.221 281 D HA 0.082 4.722 4.640 0.000 0.000 0.204 281 D C 2.517 178.852 176.300 0.059 0.000 0.982 281 D CA 1.982 56.018 54.000 0.060 0.000 0.857 281 D CB -0.436 40.414 40.800 0.083 0.000 0.934 281 D HN 1.019 nan 8.370 nan 0.000 0.475 282 A N 0.006 122.871 122.820 0.075 0.000 2.261 282 A HA 0.203 4.523 4.320 0.000 0.000 0.208 282 A C 0.944 178.560 177.584 0.053 0.000 1.223 282 A CA 0.567 52.647 52.037 0.072 0.000 0.833 282 A CB -0.452 18.602 19.000 0.091 0.000 0.830 282 A HN 0.284 nan 8.150 nan 0.000 0.483 283 T N -3.749 110.826 114.554 0.035 0.000 2.887 283 T HA 0.673 5.023 4.350 0.000 0.000 0.292 283 T C -0.526 174.173 174.700 -0.001 0.000 1.087 283 T CA -0.919 61.197 62.100 0.027 0.000 1.009 283 T CB 0.991 69.864 68.868 0.008 0.000 1.203 283 T HN -0.104 nan 8.240 nan 0.000 0.518 284 L N 1.095 122.317 121.223 -0.003 0.000 2.375 284 L HA 0.664 5.004 4.340 0.000 0.000 0.268 284 L C -0.040 176.806 176.870 -0.040 0.000 1.058 284 L CA -0.922 53.894 54.840 -0.040 0.000 0.803 284 L CB 1.360 43.387 42.059 -0.054 0.000 1.212 284 L HN 0.798 nan 8.230 nan 0.000 0.451 285 I N 1.015 121.566 120.570 -0.032 0.000 2.730 285 I HA 0.278 4.448 4.170 0.000 0.000 0.298 285 I C -0.091 176.072 176.117 0.077 0.000 1.089 285 I CA -0.844 60.448 61.300 -0.012 0.000 1.041 285 I CB 2.389 40.380 38.000 -0.017 0.000 1.235 285 I HN 0.558 nan 8.210 nan 0.000 0.423 286 K N 5.270 125.755 120.400 0.141 0.000 2.416 286 K HA 0.009 4.329 4.320 0.000 0.000 0.283 286 K C -1.703 175.018 176.600 0.203 0.000 1.037 286 K CA 0.093 56.473 56.287 0.154 0.000 0.995 286 K CB 0.378 32.967 32.500 0.148 0.000 0.938 286 K HN 0.506 nan 8.250 nan 0.000 0.475 287 Y N 4.932 125.241 120.300 0.014 0.000 2.478 287 Y HA 0.210 4.760 4.550 0.000 0.000 0.329 287 Y C 0.248 176.141 175.900 -0.010 0.000 0.967 287 Y CA -0.694 57.406 58.100 0.001 0.000 1.255 287 Y CB 0.515 38.967 38.460 -0.013 0.000 1.103 287 Y HN 0.765 nan 8.280 nan 0.000 0.497 288 N N 5.013 123.567 118.700 -0.245 0.000 2.166 288 N HA -0.117 4.623 4.740 0.000 0.000 0.186 288 N C -1.221 174.088 175.510 -0.336 0.000 1.019 288 N CA 1.158 54.067 53.050 -0.235 0.000 0.856 288 N CB -0.473 37.910 38.487 -0.173 0.000 0.993 288 N HN 0.495 nan 8.380 nan 0.000 0.426 289 P HA -0.126 nan 4.420 nan 0.000 0.217 289 P C 0.240 177.384 177.300 -0.260 0.000 1.148 289 P CA 1.359 64.213 63.100 -0.409 0.000 0.828 289 P CB 0.120 31.505 31.700 -0.527 0.000 0.783 290 A N -2.025 120.644 122.820 -0.252 0.000 2.603 290 A HA 0.266 4.586 4.320 0.000 0.000 0.277 290 A C 0.161 177.743 177.584 -0.005 0.000 1.158 290 A CA 0.033 52.046 52.037 -0.040 0.000 0.962 290 A CB -0.630 18.431 19.000 0.103 0.000 1.189 290 A HN 0.012 nan 8.150 nan 0.000 0.552 291 D N -0.268 120.107 120.400 -0.042 0.000 2.701 291 D HA -0.139 4.501 4.640 0.000 0.000 0.235 291 D C 0.230 176.548 176.300 0.031 0.000 1.155 291 D CA 1.741 55.735 54.000 -0.009 0.000 0.649 291 D CB -0.657 40.134 40.800 -0.015 0.000 1.050 291 D HN 0.492 nan 8.370 nan 0.000 0.425 292 T N -1.206 113.396 114.554 0.080 0.000 2.696 292 T HA 0.457 4.807 4.350 0.000 0.000 0.291 292 T C -1.549 173.208 174.700 0.095 0.000 1.095 292 T CA -0.809 61.337 62.100 0.076 0.000 1.026 292 T CB 1.395 70.308 68.868 0.074 0.000 1.390 292 T HN -0.052 nan 8.240 nan 0.000 0.513 293 E N 1.165 121.391 120.200 0.044 0.000 2.166 293 E HA 0.638 4.988 4.350 0.000 0.000 0.275 293 E C -1.021 175.558 176.600 -0.036 0.000 0.941 293 E CA -0.548 55.865 56.400 0.021 0.000 0.784 293 E CB 2.017 31.714 29.700 -0.004 0.000 1.115 293 E HN 0.380 nan 8.360 nan 0.000 0.399 294 V N 2.277 122.150 119.914 -0.069 0.000 3.007 294 V HA 0.242 4.362 4.120 0.000 0.000 0.311 294 V C -0.389 175.617 176.094 -0.147 0.000 1.120 294 V CA -1.114 61.085 62.300 -0.167 0.000 0.980 294 V CB 2.505 34.115 31.823 -0.355 0.000 1.033 294 V HN 0.579 nan 8.190 nan 0.000 0.429 295 N N 2.788 121.397 118.700 -0.152 0.000 2.406 295 N HA 0.475 5.215 4.740 0.000 0.000 0.251 295 N C -1.034 174.400 175.510 -0.127 0.000 1.069 295 N CA -0.028 52.955 53.050 -0.111 0.000 0.947 295 N CB 0.366 38.798 38.487 -0.092 0.000 1.111 295 N HN 0.602 nan 8.380 nan 0.000 0.497 296 I N 2.590 123.100 120.570 -0.100 0.000 2.495 296 I HA 0.313 4.483 4.170 0.000 0.000 0.277 296 I C -0.114 175.971 176.117 -0.053 0.000 1.045 296 I CA -0.949 60.293 61.300 -0.097 0.000 1.135 296 I CB 1.549 39.494 38.000 -0.092 0.000 1.241 296 I HN 0.556 nan 8.210 nan 0.000 0.469 297 A N 8.505 131.298 122.820 -0.045 0.000 2.906 297 A HA 0.624 4.944 4.320 0.000 0.000 0.289 297 A C -0.300 177.257 177.584 -0.044 0.000 1.675 297 A CA 0.191 52.214 52.037 -0.024 0.000 1.372 297 A CB -0.402 18.597 19.000 -0.003 0.000 1.091 297 A HN 0.678 nan 8.150 nan 0.000 0.579 298 L N 0.644 121.834 121.223 -0.055 0.000 2.388 298 L HA 0.506 4.846 4.340 0.000 0.000 0.264 298 L C 1.403 178.201 176.870 -0.120 0.000 0.998 298 L CA -0.712 54.070 54.840 -0.098 0.000 0.817 298 L CB 2.014 44.022 42.059 -0.086 0.000 1.338 298 L HN 0.521 nan 8.230 nan 0.000 0.414 299 A N 0.662 123.342 122.820 -0.233 0.000 1.908 299 A HA -0.175 4.145 4.320 0.000 0.000 0.218 299 A C 2.098 179.533 177.584 -0.248 0.000 1.181 299 A CA 2.464 54.227 52.037 -0.456 0.000 0.627 299 A CB -0.877 17.582 19.000 -0.902 0.000 0.818 299 A HN 0.918 nan 8.150 nan 0.000 0.445 300 T N -1.189 113.281 114.554 -0.141 0.000 2.759 300 T HA -0.193 4.158 4.350 0.000 0.000 0.269 300 T C 1.657 176.373 174.700 0.027 0.000 1.042 300 T CA 1.531 63.609 62.100 -0.037 0.000 1.140 300 T CB -0.595 68.264 68.868 -0.016 0.000 0.864 300 T HN 0.429 nan 8.240 nan 0.000 0.455 301 N N 2.378 121.090 118.700 0.021 0.000 2.106 301 N HA 0.093 4.833 4.740 0.000 0.000 0.188 301 N C 2.318 177.842 175.510 0.024 0.000 1.029 301 N CA 1.602 54.682 53.050 0.049 0.000 0.848 301 N CB -1.002 37.497 38.487 0.020 0.000 1.007 301 N HN 0.595 nan 8.380 nan 0.000 0.423 302 A N 1.502 124.334 122.820 0.020 0.000 1.940 302 A HA -0.126 4.194 4.320 0.000 0.000 0.219 302 A C 2.238 179.882 177.584 0.100 0.000 1.176 302 A CA 1.254 53.327 52.037 0.059 0.000 0.631 302 A CB -0.409 18.655 19.000 0.108 0.000 0.814 302 A HN 0.246 nan 8.150 nan 0.000 0.446 303 R N -0.324 120.242 120.500 0.111 0.000 2.073 303 R HA -0.099 4.241 4.340 0.000 0.000 0.234 303 R C 2.216 178.603 176.300 0.146 0.000 1.134 303 R CA 1.696 57.877 56.100 0.135 0.000 0.952 303 R CB -0.280 30.094 30.300 0.123 0.000 0.850 303 R HN 0.504 nan 8.270 nan 0.000 0.433 304 K N 0.611 121.122 120.400 0.185 0.000 2.057 304 K HA -0.138 4.182 4.320 0.000 0.000 0.206 304 K C 2.228 179.042 176.600 0.356 0.000 1.050 304 K CA 1.256 57.749 56.287 0.343 0.000 0.935 304 K CB -0.008 32.764 32.500 0.453 0.000 0.715 304 K HN 0.223 nan 8.250 nan 0.000 0.439 305 Q N -0.048 119.779 119.800 0.044 0.000 2.124 305 Q HA -0.123 4.217 4.340 0.000 0.000 0.202 305 Q C 2.282 178.333 176.000 0.084 0.000 0.977 305 Q CA 1.436 57.167 55.803 -0.119 0.000 0.850 305 Q CB -0.266 28.327 28.738 -0.242 0.000 0.901 305 Q HN 0.471 nan 8.270 nan 0.000 0.429 306 G N 1.191 110.047 108.800 0.092 0.000 2.446 306 G HA2 -0.279 3.681 3.960 0.000 0.000 0.217 306 G HA3 -0.279 3.681 3.960 0.000 0.000 0.217 306 G C 1.393 176.325 174.900 0.054 0.000 1.168 306 G CA 0.606 45.750 45.100 0.074 0.000 0.771 306 G HN 0.196 nan 8.290 nan 0.000 0.551 307 R N -0.798 119.751 120.500 0.082 0.000 2.096 307 R HA 0.015 4.355 4.340 0.000 0.000 0.235 307 R C 2.362 178.665 176.300 0.004 0.000 1.127 307 R CA 1.023 57.131 56.100 0.013 0.000 0.968 307 R CB -0.486 29.819 30.300 0.010 0.000 0.861 307 R HN 0.401 nan 8.270 nan 0.000 0.440 308 F N 0.774 120.771 119.950 0.078 0.000 2.325 308 F HA -0.052 4.475 4.527 0.000 0.000 0.299 308 F C 2.477 178.317 175.800 0.066 0.000 1.090 308 F CA 0.968 59.041 58.000 0.122 0.000 1.392 308 F CB -0.263 38.892 39.000 0.257 0.000 1.053 308 F HN 0.053 nan 8.300 nan 0.000 0.521 309 A N -0.375 122.532 122.820 0.147 0.000 1.898 309 A HA -0.117 4.203 4.320 0.000 0.000 0.216 309 A C 2.325 179.746 177.584 -0.271 0.000 1.181 309 A CA 1.855 53.876 52.037 -0.026 0.000 0.620 309 A CB -1.113 17.878 19.000 -0.015 0.000 0.819 309 A HN 0.149 nan 8.150 nan 0.000 0.442 310 V N 0.128 119.939 119.914 -0.173 0.000 2.358 310 V HA -0.238 3.882 4.120 0.000 0.000 0.246 310 V C 2.328 178.351 176.094 -0.118 0.000 1.047 310 V CA 2.208 64.406 62.300 -0.170 0.000 1.035 310 V CB -0.693 31.067 31.823 -0.104 0.000 0.658 310 V HN 0.536 nan 8.190 nan 0.000 0.452 311 K N 0.495 120.824 120.400 -0.119 0.000 2.211 311 K HA -0.164 4.156 4.320 0.000 0.000 0.204 311 K C 1.146 177.741 176.600 -0.008 0.000 1.047 311 K CA 1.788 58.014 56.287 -0.102 0.000 0.935 311 K CB -0.260 32.112 32.500 -0.213 0.000 0.728 311 K HN 0.565 nan 8.250 nan 0.000 0.452 312 N N 0.085 118.798 118.700 0.022 0.000 2.273 312 N HA 0.050 4.790 4.740 0.000 0.000 0.231 312 N C 0.623 176.159 175.510 0.043 0.000 1.134 312 N CA -0.264 52.852 53.050 0.111 0.000 0.856 312 N CB 0.416 39.101 38.487 0.329 0.000 1.068 312 N HN -0.056 nan 8.380 nan 0.000 0.510 313 L N 0.897 122.041 121.223 -0.131 0.000 2.012 313 L HA -0.132 4.208 4.340 0.000 0.000 0.210 313 L C 1.845 178.757 176.870 0.069 0.000 1.073 313 L CA 1.988 56.709 54.840 -0.199 0.000 0.748 313 L CB -0.026 41.928 42.059 -0.174 0.000 0.891 313 L HN 0.174 nan 8.230 nan 0.000 0.431 314 E N -1.636 118.607 120.200 0.071 0.000 2.099 314 E HA 0.095 4.445 4.350 0.000 0.000 0.191 314 E C 0.161 176.808 176.600 0.079 0.000 0.962 314 E CA 0.410 56.858 56.400 0.081 0.000 0.826 314 E CB 0.352 30.090 29.700 0.064 0.000 0.788 314 E HN 0.385 nan 8.360 nan 0.000 0.461 315 E N 0.440 120.673 120.200 0.055 0.000 2.293 315 E HA 0.224 4.574 4.350 0.000 0.000 0.270 315 E C -2.584 173.996 176.600 -0.033 0.000 0.879 315 E CA -2.343 54.062 56.400 0.008 0.000 0.756 315 E CB 2.169 31.868 29.700 -0.001 0.000 1.208 315 E HN -0.079 nan 8.360 nan 0.000 0.428 316 P HA -0.006 nan 4.420 nan 0.000 0.264 316 P C 0.134 177.218 177.300 -0.360 0.000 1.537 316 P CA 0.381 63.144 63.100 -0.562 0.000 1.189 316 P CB 0.358 31.411 31.700 -1.078 0.000 1.687 317 V N 2.541 122.446 119.914 -0.016 0.000 3.605 317 V HA 0.223 4.343 4.120 0.000 0.000 0.284 317 V C 0.570 176.815 176.094 0.252 0.000 1.386 317 V CA 0.703 63.065 62.300 0.103 0.000 1.053 317 V CB -0.124 31.733 31.823 0.058 0.000 0.857 317 V HN 0.184 nan 8.190 nan 0.000 0.436 318 K N 2.342 122.997 120.400 0.424 0.000 2.756 318 K HA 0.403 4.723 4.320 0.000 0.000 0.218 318 K C -2.895 174.013 176.600 0.513 0.000 1.057 318 K CA -1.880 54.647 56.287 0.401 0.000 1.056 318 K CB 1.699 34.367 32.500 0.280 0.000 1.235 318 K HN 0.109 nan 8.250 nan 0.000 0.547 319 P HA -0.014 nan 4.420 nan 0.000 0.271 319 P C -0.397 176.905 177.300 0.003 0.000 1.216 319 P CA -0.348 62.725 63.100 -0.046 0.000 0.776 319 P CB 0.446 32.064 31.700 -0.136 0.000 0.881 320 F N 5.970 125.739 119.950 -0.302 0.000 2.578 320 F HA 0.116 4.643 4.527 0.000 0.000 0.376 320 F C -1.291 174.271 175.800 -0.397 0.000 1.085 320 F CA -1.634 55.996 58.000 -0.617 0.000 1.260 320 F CB 0.025 38.736 39.000 -0.482 0.000 1.095 320 F HN 0.296 nan 8.300 nan 0.000 0.573 321 P HA 0.161 nan 4.420 nan 0.000 0.229 321 P C 0.003 176.979 177.300 -0.539 0.000 1.160 321 P CA 1.158 63.894 63.100 -0.607 0.000 0.777 321 P CB -0.160 31.240 31.700 -0.500 0.000 0.814 322 G N -0.737 107.613 108.800 -0.751 0.000 2.699 322 G HA2 0.138 4.098 3.960 0.000 0.000 0.686 322 G HA3 0.138 4.098 3.960 0.000 0.000 0.686 322 G C -0.673 174.126 174.900 -0.168 0.000 1.301 322 G CA -0.515 44.461 45.100 -0.205 0.000 0.816 322 G HN 0.389 nan 8.290 nan 0.000 0.595 323 V N -2.764 117.170 119.914 0.032 0.000 3.158 323 V HA 0.917 5.037 4.120 0.000 0.000 0.311 323 V C 0.550 176.676 176.094 0.052 0.000 1.181 323 V CA -0.473 61.862 62.300 0.058 0.000 1.054 323 V CB 1.893 33.814 31.823 0.164 0.000 1.085 323 V HN 0.849 nan 8.190 nan 0.000 0.446 324 Q N 0.810 120.641 119.800 0.052 0.000 2.217 324 Q HA 0.477 4.817 4.340 0.000 0.000 0.217 324 Q C 1.263 177.389 176.000 0.209 0.000 0.844 324 Q CA 0.892 56.707 55.803 0.020 0.000 0.957 324 Q CB 0.988 29.716 28.738 -0.018 0.000 1.127 324 Q HN 1.813 nan 8.270 nan 0.000 0.503 325 G N 0.411 109.348 108.800 0.229 0.000 2.182 325 G HA2 -0.252 3.708 3.960 0.000 0.000 0.248 325 G HA3 -0.252 3.708 3.960 0.000 0.000 0.248 325 G C -0.166 174.808 174.900 0.123 0.000 1.042 325 G CA 0.253 45.464 45.100 0.186 0.000 0.775 325 G HN 0.213 nan 8.290 nan 0.000 0.501 326 S N 0.213 115.968 115.700 0.091 0.000 2.549 326 S HA 0.632 5.102 4.470 0.000 0.000 0.283 326 S C 0.593 175.232 174.600 0.065 0.000 1.320 326 S CA 0.474 58.719 58.200 0.075 0.000 1.058 326 S CB 1.446 64.677 63.200 0.052 0.000 0.882 326 S HN 1.736 nan 8.310 nan 0.000 0.498 327 S N 1.377 117.130 115.700 0.087 0.000 2.607 327 S HA 0.931 5.401 4.470 0.000 0.000 0.273 327 S C -0.516 174.109 174.600 0.041 0.000 1.148 327 S CA -0.727 57.505 58.200 0.054 0.000 0.833 327 S CB 1.938 65.186 63.200 0.080 0.000 1.130 327 S HN 0.996 nan 8.310 nan 0.000 0.470 328 G N -0.245 108.530 108.800 -0.041 0.000 2.698 328 G HA2 0.713 4.673 3.960 0.000 0.000 0.293 328 G HA3 0.713 4.673 3.960 0.000 0.000 0.293 328 G C -2.104 172.552 174.900 -0.407 0.000 1.437 328 G CA -0.673 44.275 45.100 -0.252 0.000 0.852 328 G HN 1.307 nan 8.290 nan 0.000 0.499 329 L N -0.007 120.724 121.223 -0.819 0.000 2.789 329 L HA 0.799 5.139 4.340 0.000 0.000 0.258 329 L C -0.858 175.652 176.870 -0.600 0.000 0.966 329 L CA -0.403 54.018 54.840 -0.697 0.000 0.916 329 L CB 1.763 43.302 42.059 -0.867 0.000 1.475 329 L HN 1.361 nan 8.230 nan 0.000 0.418 330 A N 2.840 125.466 122.820 -0.324 0.000 2.292 330 A HA 0.779 5.099 4.320 0.000 0.000 0.319 330 A C -1.211 176.299 177.584 -0.123 0.000 1.206 330 A CA -0.467 51.474 52.037 -0.160 0.000 0.835 330 A CB 1.205 20.134 19.000 -0.117 0.000 1.164 330 A HN 0.611 nan 8.150 nan 0.000 0.505 331 V N 4.461 124.393 119.914 0.030 0.000 2.349 331 V HA 0.452 4.572 4.120 0.000 0.000 0.284 331 V C 0.190 176.398 176.094 0.190 0.000 1.014 331 V CA -0.031 62.288 62.300 0.032 0.000 0.826 331 V CB -0.831 31.095 31.823 0.172 0.000 1.009 331 V HN 1.015 nan 8.190 nan 0.000 0.431 332 F N 1.938 121.919 119.950 0.052 0.000 2.640 332 F HA -0.375 4.153 4.527 0.000 0.000 0.227 332 F C 1.740 177.554 175.800 0.024 0.000 1.481 332 F CA 2.202 60.227 58.000 0.042 0.000 1.964 332 F CB -0.961 38.080 39.000 0.068 0.000 0.564 332 F HN 0.508 nan 8.300 nan 0.000 0.224 333 D N -1.005 119.538 120.400 0.238 0.000 2.323 333 D HA 0.018 4.658 4.640 0.000 0.000 0.209 333 D C 0.060 176.276 176.300 -0.141 0.000 0.973 333 D CA 0.856 54.845 54.000 -0.018 0.000 0.874 333 D CB -0.232 40.476 40.800 -0.154 0.000 0.930 333 D HN 0.222 nan 8.370 nan 0.000 0.521 334 Y N 1.009 121.373 120.300 0.107 0.000 2.304 334 Y HA 0.263 4.813 4.550 0.000 0.000 0.328 334 Y C 0.705 176.653 175.900 0.080 0.000 1.123 334 Y CA -0.212 57.944 58.100 0.094 0.000 1.218 334 Y CB 0.962 39.471 38.460 0.082 0.000 1.207 334 Y HN -0.443 nan 8.280 nan 0.000 0.495 335 K N 4.832 125.356 120.400 0.207 0.000 2.358 335 K HA 0.448 4.768 4.320 0.000 0.000 0.260 335 K C -1.288 175.417 176.600 0.175 0.000 0.956 335 K CA -0.613 55.726 56.287 0.086 0.000 0.834 335 K CB 1.232 33.745 32.500 0.021 0.000 1.102 335 K HN 0.495 nan 8.250 nan 0.000 0.431 336 F N 0.432 120.419 119.950 0.061 0.000 2.598 336 F HA 0.896 5.423 4.527 0.000 0.000 0.327 336 F C -1.092 174.719 175.800 0.018 0.000 1.057 336 F CA -1.269 56.760 58.000 0.050 0.000 0.957 336 F CB 1.506 40.515 39.000 0.014 0.000 1.278 336 F HN 0.471 nan 8.300 nan 0.000 0.484 337 A N 1.373 124.349 122.820 0.259 0.000 2.574 337 A HA 0.811 5.131 4.320 0.000 0.000 0.297 337 A C -1.136 176.550 177.584 0.169 0.000 1.062 337 A CA -0.097 52.027 52.037 0.146 0.000 0.686 337 A CB 1.271 20.304 19.000 0.055 0.000 1.285 337 A HN 1.719 nan 8.150 nan 0.000 0.403 338 S N 0.056 115.849 115.700 0.156 0.000 2.579 338 S HA 0.915 5.385 4.470 0.000 0.000 0.272 338 S C -0.647 173.995 174.600 0.070 0.000 1.141 338 S CA -0.160 58.077 58.200 0.061 0.000 0.843 338 S CB 1.902 65.123 63.200 0.034 0.000 1.122 338 S HN 1.827 nan 8.310 nan 0.000 0.468 339 T N 0.008 114.579 114.554 0.028 0.000 2.868 339 T HA 0.708 5.058 4.350 0.000 0.000 0.306 339 T C 0.464 175.185 174.700 0.035 0.000 1.224 339 T CA 1.006 63.135 62.100 0.049 0.000 1.012 339 T CB 0.663 69.556 68.868 0.041 0.000 1.221 339 T HN 2.529 nan 8.240 nan 0.000 0.499 340 G N 2.282 111.121 108.800 0.066 0.000 2.601 340 G HA2 -0.182 3.778 3.960 0.000 0.000 0.252 340 G HA3 -0.182 3.778 3.960 0.000 0.000 0.252 340 G C -0.350 174.599 174.900 0.083 0.000 1.294 340 G CA -0.105 45.017 45.100 0.038 0.000 0.912 340 G HN 0.987 nan 8.290 nan 0.000 0.574 341 I N 2.492 123.087 120.570 0.042 0.000 2.441 341 I HA 0.327 4.497 4.170 0.000 0.000 0.287 341 I C 0.641 176.755 176.117 -0.004 0.000 1.049 341 I CA -0.265 61.064 61.300 0.048 0.000 1.381 341 I CB 0.958 38.975 38.000 0.029 0.000 1.409 341 I HN 0.806 nan 8.210 nan 0.000 0.523 342 N N 4.036 122.723 118.700 -0.021 0.000 3.100 342 N HA 0.194 4.934 4.740 0.000 0.000 0.344 342 N C 0.444 175.925 175.510 -0.048 0.000 1.413 342 N CA -0.771 52.248 53.050 -0.053 0.000 0.752 342 N CB 0.310 38.746 38.487 -0.086 0.000 1.519 342 N HN 0.505 nan 8.380 nan 0.000 0.620 343 E N -0.638 119.531 120.200 -0.051 0.000 2.047 343 E HA -0.108 4.242 4.350 0.000 0.000 0.191 343 E C 1.337 177.905 176.600 -0.054 0.000 0.987 343 E CA 1.150 57.523 56.400 -0.045 0.000 0.799 343 E CB -0.019 29.660 29.700 -0.035 0.000 0.752 343 E HN 0.366 nan 8.360 nan 0.000 0.449 344 V N 1.205 121.076 119.914 -0.071 0.000 2.427 344 V HA -0.252 3.868 4.120 0.000 0.000 0.248 344 V C 2.478 178.522 176.094 -0.084 0.000 1.051 344 V CA 1.260 63.511 62.300 -0.083 0.000 1.048 344 V CB -0.334 31.424 31.823 -0.108 0.000 0.666 344 V HN 0.401 nan 8.190 nan 0.000 0.456 345 M N -0.186 119.364 119.600 -0.082 0.000 2.117 345 M HA -0.099 4.381 4.480 0.000 0.000 0.262 345 M C 2.357 178.639 176.300 -0.030 0.000 1.065 345 M CA 2.176 57.438 55.300 -0.064 0.000 1.114 345 M CB -1.312 31.276 32.600 -0.019 0.000 1.361 345 M HN 0.386 nan 8.290 nan 0.000 0.408 346 A N -0.537 122.268 122.820 -0.024 0.000 1.933 346 A HA -0.213 4.107 4.320 0.000 0.000 0.218 346 A C 2.064 179.631 177.584 -0.028 0.000 1.175 346 A CA 1.547 53.572 52.037 -0.020 0.000 0.628 346 A CB -0.640 18.343 19.000 -0.028 0.000 0.814 346 A HN 0.608 nan 8.150 nan 0.000 0.444 347 Q N -0.643 119.135 119.800 -0.038 0.000 2.030 347 Q HA -0.223 4.117 4.340 0.000 0.000 0.204 347 Q C 2.256 178.231 176.000 -0.040 0.000 0.986 347 Q CA 1.929 57.709 55.803 -0.039 0.000 0.843 347 Q CB -0.226 28.485 28.738 -0.045 0.000 0.904 347 Q HN 0.707 nan 8.270 nan 0.000 0.420 348 K N 0.688 121.058 120.400 -0.051 0.000 2.044 348 K HA -0.163 4.157 4.320 0.000 0.000 0.210 348 K C 1.814 178.388 176.600 -0.043 0.000 1.049 348 K CA 1.262 57.515 56.287 -0.057 0.000 0.927 348 K CB -0.075 32.377 32.500 -0.079 0.000 0.713 348 K HN 0.168 nan 8.250 nan 0.000 0.443 349 L N -0.260 120.945 121.223 -0.031 0.000 2.554 349 L HA 0.127 4.467 4.340 0.000 0.000 0.226 349 L C 0.894 177.757 176.870 -0.011 0.000 1.137 349 L CA 0.350 55.182 54.840 -0.013 0.000 0.863 349 L CB -0.162 41.907 42.059 0.015 0.000 0.985 349 L HN 0.533 nan 8.230 nan 0.000 0.451 350 G N 1.415 110.205 108.800 -0.017 0.000 2.314 350 G HA2 -0.262 3.698 3.960 0.000 0.000 0.292 350 G HA3 -0.262 3.698 3.960 0.000 0.000 0.292 350 G C 0.043 174.935 174.900 -0.013 0.000 1.059 350 G CA 0.141 45.231 45.100 -0.016 0.000 0.982 350 G HN 0.178 nan 8.290 nan 0.000 0.505 351 K N 0.113 120.505 120.400 -0.014 0.000 2.292 351 K HA 0.426 4.746 4.320 0.000 0.000 0.257 351 K C -0.202 176.383 176.600 -0.025 0.000 0.940 351 K CA -0.702 55.576 56.287 -0.014 0.000 0.811 351 K CB 1.270 33.768 32.500 -0.004 0.000 1.120 351 K HN 0.204 nan 8.250 nan 0.000 0.428 352 E N 1.646 121.828 120.200 -0.030 0.000 2.249 352 E HA 0.256 4.606 4.350 0.000 0.000 0.280 352 E C -0.333 176.228 176.600 -0.065 0.000 1.016 352 E CA -0.071 56.303 56.400 -0.043 0.000 0.830 352 E CB 1.497 31.174 29.700 -0.039 0.000 1.081 352 E HN 0.739 nan 8.360 nan 0.000 0.395 353 T N 0.259 114.758 114.554 -0.092 0.000 2.865 353 T HA 0.639 4.989 4.350 0.000 0.000 0.294 353 T C -0.181 174.381 174.700 -0.230 0.000 1.119 353 T CA -1.000 61.010 62.100 -0.150 0.000 1.007 353 T CB 2.212 71.009 68.868 -0.119 0.000 1.225 353 T HN 0.116 nan 8.240 nan 0.000 0.515 354 K N -0.149 119.983 120.400 -0.446 0.000 2.350 354 K HA 0.868 5.188 4.320 0.000 0.000 0.241 354 K C -1.088 175.175 176.600 -0.562 0.000 0.994 354 K CA -1.076 54.890 56.287 -0.535 0.000 0.839 354 K CB 2.447 34.467 32.500 -0.800 0.000 1.244 354 K HN 1.009 nan 8.250 nan 0.000 0.443 355 A N 0.507 123.186 122.820 -0.236 0.000 2.589 355 A HA 0.565 4.885 4.320 0.000 0.000 0.296 355 A C -1.187 176.494 177.584 0.162 0.000 1.062 355 A CA -0.751 51.294 52.037 0.014 0.000 0.686 355 A CB 1.235 20.242 19.000 0.013 0.000 1.282 355 A HN 0.370 nan 8.150 nan 0.000 0.404 356 V N -0.998 119.062 119.914 0.244 0.000 2.715 356 V HA 0.941 5.061 4.120 0.000 0.000 0.310 356 V C -0.309 175.893 176.094 0.180 0.000 1.054 356 V CA -0.490 61.923 62.300 0.189 0.000 0.928 356 V CB 1.528 33.459 31.823 0.181 0.000 1.007 356 V HN 0.865 nan 8.190 nan 0.000 0.437 357 T N 3.099 117.741 114.554 0.146 0.000 2.812 357 T HA 0.668 5.018 4.350 0.000 0.000 0.282 357 T C -0.481 174.292 174.700 0.122 0.000 0.990 357 T CA -0.396 61.802 62.100 0.163 0.000 0.960 357 T CB 1.543 70.485 68.868 0.123 0.000 0.948 357 T HN 0.698 nan 8.240 nan 0.000 0.438 358 V N 3.677 123.685 119.914 0.156 0.000 2.459 358 V HA 0.616 4.736 4.120 0.000 0.000 0.295 358 V C -0.436 175.662 176.094 0.007 0.000 1.029 358 V CA -0.734 61.611 62.300 0.075 0.000 0.874 358 V CB 1.899 33.777 31.823 0.093 0.000 0.985 358 V HN 0.721 nan 8.190 nan 0.000 0.438 359 V N 5.344 125.179 119.914 -0.131 0.000 2.447 359 V HA 0.655 4.775 4.120 0.000 0.000 0.292 359 V C -0.290 175.636 176.094 -0.279 0.000 1.021 359 V CA -0.350 61.730 62.300 -0.368 0.000 0.850 359 V CB 1.250 32.726 31.823 -0.579 0.000 1.005 359 V HN 1.107 nan 8.190 nan 0.000 0.426 360 E N 2.108 122.174 120.200 -0.222 0.000 2.439 360 E HA 0.409 4.759 4.350 0.000 0.000 0.279 360 E C -1.820 174.726 176.600 -0.090 0.000 1.077 360 E CA -1.100 55.212 56.400 -0.147 0.000 0.849 360 E CB 1.323 30.972 29.700 -0.085 0.000 1.408 360 E HN 0.328 nan 8.360 nan 0.000 0.457 361 D N 1.029 121.390 120.400 -0.065 0.000 2.424 361 D HA 0.031 4.671 4.640 0.000 0.000 0.244 361 D C 0.281 176.588 176.300 0.011 0.000 1.134 361 D CA 0.277 54.260 54.000 -0.028 0.000 0.881 361 D CB 0.375 41.123 40.800 -0.086 0.000 1.191 361 D HN 0.528 nan 8.370 nan 0.000 0.445 362 Y N 1.032 121.315 120.300 -0.029 0.000 2.490 362 Y HA 0.312 4.862 4.550 0.000 0.000 0.281 362 Y C -0.060 175.832 175.900 -0.012 0.000 1.174 362 Y CA -0.261 57.833 58.100 -0.010 0.000 1.295 362 Y CB 0.021 38.494 38.460 0.023 0.000 1.062 362 Y HN 0.129 nan 8.280 nan 0.000 0.522 363 L N 1.018 121.902 121.223 -0.565 0.000 2.319 363 L HA 0.439 4.779 4.340 0.000 0.000 0.267 363 L C 0.013 176.689 176.870 -0.324 0.000 1.011 363 L CA -1.380 53.173 54.840 -0.479 0.000 0.818 363 L CB 1.922 43.601 42.059 -0.633 0.000 1.316 363 L HN 0.025 nan 8.230 nan 0.000 0.432 364 M N 0.782 120.181 119.600 -0.335 0.000 2.250 364 M HA -0.066 4.414 4.480 0.000 0.000 0.325 364 M C 0.875 176.883 176.300 -0.485 0.000 1.084 364 M CA 0.113 55.186 55.300 -0.378 0.000 1.161 364 M CB 0.337 32.646 32.600 -0.485 0.000 1.481 364 M HN 0.580 nan 8.290 nan 0.000 0.449 365 D N 1.570 121.803 120.400 -0.277 0.000 2.158 365 D HA -0.199 4.441 4.640 0.000 0.000 0.197 365 D C 1.412 177.630 176.300 -0.137 0.000 0.995 365 D CA 1.967 55.876 54.000 -0.153 0.000 0.846 365 D CB -0.036 40.746 40.800 -0.029 0.000 0.941 365 D HN 0.591 nan 8.370 nan 0.000 0.456 366 F N -0.533 119.413 119.950 -0.007 0.000 2.502 366 F HA 0.123 4.650 4.527 0.000 0.000 0.298 366 F C 0.755 176.545 175.800 -0.017 0.000 1.111 366 F CA -0.170 57.826 58.000 -0.007 0.000 1.445 366 F CB -0.998 38.005 39.000 0.004 0.000 1.081 366 F HN -0.220 nan 8.300 nan 0.000 0.558 367 N N 3.666 122.075 118.700 -0.485 0.000 2.408 367 N HA 0.123 4.863 4.740 0.000 0.000 0.257 367 N C -1.592 173.830 175.510 -0.147 0.000 1.064 367 N CA -2.330 50.559 53.050 -0.269 0.000 0.952 367 N CB 1.088 39.325 38.487 -0.416 0.000 1.093 367 N HN -0.020 nan 8.380 nan 0.000 0.490 368 P HA -0.036 nan 4.420 nan 0.000 0.226 368 P C -0.101 177.165 177.300 -0.057 0.000 1.153 368 P CA 0.815 63.890 63.100 -0.042 0.000 0.777 368 P CB 0.514 32.209 31.700 -0.008 0.000 0.794 369 D N 0.445 120.797 120.400 -0.081 0.000 2.349 369 D HA -0.012 4.628 4.640 0.000 0.000 0.224 369 D C 0.895 177.135 176.300 -0.099 0.000 1.029 369 D CA 0.325 54.284 54.000 -0.069 0.000 0.879 369 D CB -0.189 40.571 40.800 -0.068 0.000 0.906 369 D HN 0.466 nan 8.370 nan 0.000 0.528 370 K N 0.787 121.088 120.400 -0.165 0.000 2.469 370 K HA 0.120 4.440 4.320 0.000 0.000 0.274 370 K C 0.038 176.604 176.600 -0.057 0.000 0.983 370 K CA 0.184 56.337 56.287 -0.222 0.000 0.974 370 K CB 0.844 33.206 32.500 -0.231 0.000 0.913 370 K HN -0.089 nan 8.250 nan 0.000 0.493 371 Q N 1.096 120.928 119.800 0.053 0.000 2.416 371 Q HA 0.267 4.607 4.340 0.000 0.000 0.281 371 Q C -1.150 174.974 176.000 0.206 0.000 1.067 371 Q CA -1.251 54.654 55.803 0.172 0.000 0.809 371 Q CB 2.382 31.279 28.738 0.265 0.000 1.418 371 Q HN 0.439 nan 8.270 nan 0.000 0.411 372 K N 0.730 121.193 120.400 0.105 0.000 2.355 372 K HA 0.497 4.817 4.320 0.000 0.000 0.270 372 K C -0.682 175.967 176.600 0.082 0.000 1.003 372 K CA 0.103 56.369 56.287 -0.036 0.000 0.957 372 K CB 0.787 33.104 32.500 -0.305 0.000 0.939 372 K HN 0.651 nan 8.250 nan 0.000 0.482 373 A N 3.033 125.850 122.820 -0.005 0.000 2.475 373 A HA 0.597 4.917 4.320 0.000 0.000 0.301 373 A C -1.508 176.127 177.584 0.085 0.000 1.059 373 A CA -0.824 51.344 52.037 0.218 0.000 0.710 373 A CB 1.203 20.337 19.000 0.223 0.000 1.288 373 A HN 0.669 nan 8.150 nan 0.000 0.408 374 W N 1.234 122.644 121.300 0.183 0.000 2.478 374 W HA 0.601 5.261 4.660 0.000 0.000 0.318 374 W C -1.354 175.379 176.519 0.356 0.000 1.062 374 W CA -0.332 57.088 57.345 0.126 0.000 1.210 374 W CB 1.841 31.224 29.460 -0.129 0.000 1.325 374 W HN 0.649 nan 8.180 nan 0.000 0.496 375 F N 3.513 123.678 119.950 0.358 0.000 2.574 375 F HA 0.401 4.928 4.527 0.000 0.000 0.313 375 F C -0.902 175.109 175.800 0.351 0.000 1.130 375 F CA -0.925 57.289 58.000 0.356 0.000 0.936 375 F CB 1.665 40.787 39.000 0.203 0.000 1.219 375 F HN 0.159 nan 8.300 nan 0.000 0.445 376 K N 6.276 126.665 120.400 -0.018 0.000 2.397 376 K HA 0.659 4.979 4.320 0.000 0.000 0.253 376 K C -2.259 174.264 176.600 -0.128 0.000 0.932 376 K CA -0.865 55.482 56.287 0.100 0.000 0.795 376 K CB 1.769 34.430 32.500 0.269 0.000 1.159 376 K HN 0.679 nan 8.250 nan 0.000 0.424 377 L N 5.132 126.421 121.223 0.110 0.000 2.325 377 L HA 0.465 4.805 4.340 0.000 0.000 0.281 377 L C -1.495 175.502 176.870 0.212 0.000 1.004 377 L CA -0.582 54.360 54.840 0.170 0.000 0.823 377 L CB 1.823 44.085 42.059 0.338 0.000 1.236 377 L HN 0.410 nan 8.230 nan 0.000 0.415 378 V N 6.175 126.177 119.914 0.146 0.000 2.459 378 V HA 0.563 4.684 4.120 0.000 0.000 0.295 378 V C -0.816 175.373 176.094 0.159 0.000 1.029 378 V CA -0.473 61.877 62.300 0.082 0.000 0.874 378 V CB 1.223 33.048 31.823 0.004 0.000 0.985 378 V HN 0.739 nan 8.190 nan 0.000 0.438 379 Y N 0.701 121.012 120.300 0.018 0.000 2.615 379 Y HA 0.588 5.138 4.550 0.000 0.000 0.341 379 Y C -0.472 175.434 175.900 0.010 0.000 1.089 379 Y CA -1.679 56.431 58.100 0.017 0.000 1.049 379 Y CB 1.058 39.534 38.460 0.027 0.000 1.296 379 Y HN 0.567 nan 8.280 nan 0.000 0.470 380 D N 3.933 124.404 120.400 0.120 0.000 2.417 380 D HA 0.091 4.731 4.640 0.000 0.000 0.250 380 D C -1.578 174.758 176.300 0.060 0.000 1.166 380 D CA -1.496 52.528 54.000 0.040 0.000 0.881 380 D CB 1.605 42.440 40.800 0.058 0.000 1.164 380 D HN 0.450 nan 8.370 nan 0.000 0.467 381 P HA -0.153 nan 4.420 nan 0.000 0.216 381 P C 0.806 178.146 177.300 0.067 0.000 1.150 381 P CA 1.214 64.320 63.100 0.010 0.000 0.837 381 P CB 0.524 32.200 31.700 -0.040 0.000 0.786 382 E N -0.435 119.793 120.200 0.046 0.000 2.042 382 E HA -0.069 4.281 4.350 0.000 0.000 0.189 382 E C 2.105 178.741 176.600 0.059 0.000 0.974 382 E CA 1.830 58.258 56.400 0.046 0.000 0.806 382 E CB -0.440 29.276 29.700 0.027 0.000 0.769 382 E HN 0.353 nan 8.360 nan 0.000 0.451 383 T N -1.811 112.781 114.554 0.063 0.000 3.067 383 T HA -0.051 4.299 4.350 0.000 0.000 0.257 383 T C 1.334 176.080 174.700 0.077 0.000 1.105 383 T CA 0.946 63.081 62.100 0.059 0.000 1.104 383 T CB -0.174 68.721 68.868 0.044 0.000 0.925 383 T HN 0.266 nan 8.240 nan 0.000 0.498 384 T N -1.088 113.547 114.554 0.135 0.000 4.543 384 T HA -0.275 4.075 4.350 0.000 0.000 0.313 384 T C -0.066 174.712 174.700 0.129 0.000 1.051 384 T CA 1.059 63.272 62.100 0.188 0.000 2.160 384 T CB -2.710 66.191 68.868 0.055 0.000 1.904 384 T HN 0.740 nan 8.240 nan 0.000 0.924 385 Q N 0.483 120.347 119.800 0.107 0.000 2.392 385 Q HA 0.474 4.814 4.340 0.000 0.000 0.262 385 Q C 0.896 176.962 176.000 0.110 0.000 1.003 385 Q CA -0.602 55.248 55.803 0.078 0.000 0.888 385 Q CB 0.398 29.165 28.738 0.047 0.000 1.260 385 Q HN 0.479 nan 8.270 nan 0.000 0.435 386 I N 3.294 123.917 120.570 0.089 0.000 2.556 386 I HA -0.099 4.071 4.170 0.000 0.000 0.284 386 I C 0.844 177.001 176.117 0.066 0.000 1.114 386 I CA 0.821 62.184 61.300 0.106 0.000 1.418 386 I CB 0.273 38.328 38.000 0.092 0.000 1.394 386 I HN 0.740 nan 8.210 nan 0.000 0.552 387 L N 4.780 126.042 121.223 0.065 0.000 2.717 387 L HA 0.401 4.741 4.340 0.000 0.000 0.239 387 L C 0.861 177.729 176.870 -0.003 0.000 1.086 387 L CA 0.072 54.918 54.840 0.009 0.000 0.897 387 L CB 0.740 42.800 42.059 0.002 0.000 1.214 387 L HN 0.802 nan 8.230 nan 0.000 0.508 388 G N -0.330 108.482 108.800 0.020 0.000 2.495 388 G HA2 0.694 4.654 3.960 0.000 0.000 0.294 388 G HA3 0.694 4.654 3.960 0.000 0.000 0.294 388 G C -2.164 172.725 174.900 -0.019 0.000 1.397 388 G CA 0.148 45.246 45.100 -0.003 0.000 0.790 388 G HN 0.051 nan 8.290 nan 0.000 0.486 389 A N -0.588 122.182 122.820 -0.083 0.000 2.599 389 A HA 0.837 5.157 4.320 0.000 0.000 0.294 389 A C -1.237 176.173 177.584 -0.290 0.000 1.055 389 A CA -0.517 51.385 52.037 -0.225 0.000 0.683 389 A CB 1.680 20.546 19.000 -0.222 0.000 1.278 389 A HN 0.793 nan 8.150 nan 0.000 0.412 390 Q N -0.270 119.251 119.800 -0.464 0.000 2.359 390 Q HA 0.708 5.048 4.340 0.000 0.000 0.274 390 Q C -1.217 174.537 176.000 -0.409 0.000 1.074 390 Q CA -0.784 54.723 55.803 -0.493 0.000 0.810 390 Q CB 2.941 31.137 28.738 -0.904 0.000 1.342 390 Q HN 1.072 nan 8.270 nan 0.000 0.427 391 L N -0.981 120.174 121.223 -0.114 0.000 2.465 391 L HA 0.883 5.223 4.340 0.000 0.000 0.257 391 L C -1.325 175.772 176.870 0.378 0.000 0.988 391 L CA -0.737 54.258 54.840 0.259 0.000 0.827 391 L CB 2.307 44.563 42.059 0.329 0.000 1.397 391 L HN 0.804 nan 8.230 nan 0.000 0.410 392 M N 1.961 121.885 119.600 0.540 0.000 2.471 392 M HA 0.773 5.254 4.480 0.000 0.000 0.284 392 M C -1.536 175.087 176.300 0.539 0.000 1.203 392 M CA 0.056 55.644 55.300 0.480 0.000 0.915 392 M CB 2.085 34.931 32.600 0.410 0.000 1.734 392 M HN 1.080 nan 8.290 nan 0.000 0.485 393 S N 1.445 117.418 115.700 0.455 0.000 2.595 393 S HA 0.421 4.891 4.470 0.000 0.000 0.270 393 S C -0.467 174.272 174.600 0.232 0.000 1.145 393 S CA -0.664 57.800 58.200 0.441 0.000 0.825 393 S CB 1.917 65.255 63.200 0.230 0.000 1.107 393 S HN 0.902 nan 8.310 nan 0.000 0.461 394 K N 0.716 121.159 120.400 0.071 0.000 2.296 394 K HA 0.228 4.548 4.320 0.000 0.000 0.200 394 K C 0.866 177.451 176.600 -0.025 0.000 1.048 394 K CA 0.850 57.067 56.287 -0.117 0.000 0.966 394 K CB -0.112 32.270 32.500 -0.197 0.000 0.754 394 K HN 0.591 nan 8.250 nan 0.000 0.466 395 A N 1.868 124.689 122.820 0.001 0.000 2.340 395 A HA 0.050 4.370 4.320 0.000 0.000 0.268 395 A C -0.474 177.066 177.584 -0.072 0.000 1.100 395 A CA -0.434 51.570 52.037 -0.054 0.000 0.803 395 A CB 0.421 19.301 19.000 -0.199 0.000 1.043 395 A HN 0.058 nan 8.150 nan 0.000 0.488 396 D N 1.792 122.160 120.400 -0.054 0.000 2.374 396 D HA 0.315 4.955 4.640 0.000 0.000 0.240 396 D C 0.152 176.421 176.300 -0.052 0.000 1.229 396 D CA 0.172 54.153 54.000 -0.032 0.000 0.895 396 D CB 0.119 40.914 40.800 -0.009 0.000 1.046 396 D HN 0.386 nan 8.370 nan 0.000 0.498 397 L N 2.928 124.122 121.223 -0.048 0.000 2.857 397 L HA 0.079 4.420 4.340 0.000 0.000 0.249 397 L C 2.177 179.065 176.870 0.030 0.000 1.172 397 L CA -0.009 54.809 54.840 -0.037 0.000 0.980 397 L CB 0.183 42.194 42.059 -0.079 0.000 1.299 397 L HN 0.362 nan 8.230 nan 0.000 0.535 398 T N -2.703 111.870 114.554 0.032 0.000 2.881 398 T HA -0.133 4.217 4.350 0.000 0.000 0.270 398 T C 1.921 176.645 174.700 0.039 0.000 1.068 398 T CA 1.032 63.157 62.100 0.042 0.000 1.131 398 T CB -0.064 68.807 68.868 0.005 0.000 0.871 398 T HN 0.294 nan 8.240 nan 0.000 0.479 399 A N 2.205 125.044 122.820 0.031 0.000 2.125 399 A HA -0.061 4.259 4.320 0.000 0.000 0.219 399 A C 2.328 179.926 177.584 0.025 0.000 1.156 399 A CA 1.085 53.139 52.037 0.029 0.000 0.671 399 A CB -0.725 18.296 19.000 0.034 0.000 0.794 399 A HN 0.541 nan 8.150 nan 0.000 0.459 400 N N -0.310 118.404 118.700 0.024 0.000 2.364 400 N HA -0.123 4.617 4.740 0.000 0.000 0.183 400 N C 1.381 176.926 175.510 0.060 0.000 1.022 400 N CA 1.098 54.148 53.050 0.000 0.000 0.883 400 N CB -0.242 38.247 38.487 0.002 0.000 0.965 400 N HN 0.487 nan 8.380 nan 0.000 0.438 401 I N 1.846 122.470 120.570 0.090 0.000 2.614 401 I HA -0.150 4.020 4.170 0.000 0.000 0.258 401 I C 1.341 177.496 176.117 0.063 0.000 1.189 401 I CA 0.869 62.225 61.300 0.094 0.000 1.462 401 I CB -0.273 37.772 38.000 0.075 0.000 1.092 401 I HN 0.118 nan 8.210 nan 0.000 0.442 402 N N 0.175 118.902 118.700 0.044 0.000 2.309 402 N HA -0.127 4.613 4.740 0.000 0.000 0.182 402 N C 1.897 177.433 175.510 0.043 0.000 1.018 402 N CA 0.956 54.029 53.050 0.038 0.000 0.876 402 N CB -0.199 38.307 38.487 0.031 0.000 0.972 402 N HN 0.407 nan 8.380 nan 0.000 0.434 403 A N 1.043 123.885 122.820 0.037 0.000 1.968 403 A HA -0.041 4.279 4.320 0.000 0.000 0.217 403 A C 1.956 179.593 177.584 0.088 0.000 1.169 403 A CA 0.800 52.870 52.037 0.056 0.000 0.638 403 A CB -0.183 18.811 19.000 -0.011 0.000 0.812 403 A HN 0.115 nan 8.150 nan 0.000 0.446 404 I N -0.325 120.301 120.570 0.094 0.000 2.353 404 I HA -0.117 4.053 4.170 0.000 0.000 0.248 404 I C 2.666 178.825 176.117 0.071 0.000 1.119 404 I CA 1.644 63.011 61.300 0.111 0.000 1.417 404 I CB -1.425 36.659 38.000 0.140 0.000 1.078 404 I HN 0.394 nan 8.210 nan 0.000 0.421 405 S N 1.185 116.917 115.700 0.052 0.000 2.359 405 S HA -0.155 4.315 4.470 0.000 0.000 0.224 405 S C 2.148 176.761 174.600 0.021 0.000 1.035 405 S CA 1.329 59.546 58.200 0.029 0.000 1.018 405 S CB -0.216 63.001 63.200 0.029 0.000 0.876 405 S HN 0.382 nan 8.310 nan 0.000 0.448 406 L N 0.937 122.181 121.223 0.035 0.000 2.083 406 L HA -0.065 4.275 4.340 0.000 0.000 0.209 406 L C 2.995 179.888 176.870 0.039 0.000 1.083 406 L CA 1.192 56.051 54.840 0.032 0.000 0.752 406 L CB -0.850 41.238 42.059 0.048 0.000 0.899 406 L HN 0.441 nan 8.230 nan 0.000 0.433 407 A N 0.431 123.288 122.820 0.062 0.000 1.940 407 A HA -0.190 4.130 4.320 0.000 0.000 0.219 407 A C 2.192 179.800 177.584 0.039 0.000 1.176 407 A CA 1.555 53.632 52.037 0.068 0.000 0.631 407 A CB -0.581 18.481 19.000 0.102 0.000 0.814 407 A HN 0.354 nan 8.150 nan 0.000 0.446 408 I N -1.033 119.550 120.570 0.023 0.000 2.163 408 I HA -0.279 3.891 4.170 0.000 0.000 0.240 408 I C 2.799 178.899 176.117 -0.028 0.000 1.081 408 I CA 1.689 62.985 61.300 -0.008 0.000 1.353 408 I CB -0.412 37.568 38.000 -0.034 0.000 1.054 408 I HN 0.478 nan 8.210 nan 0.000 0.407 409 Q N 1.031 120.811 119.800 -0.033 0.000 2.096 409 Q HA -0.232 4.108 4.340 0.000 0.000 0.204 409 Q C 2.053 178.037 176.000 -0.026 0.000 0.982 409 Q CA 1.994 57.771 55.803 -0.045 0.000 0.850 409 Q CB -0.114 28.596 28.738 -0.046 0.000 0.901 409 Q HN 0.567 nan 8.270 nan 0.000 0.422 410 A N 0.090 122.907 122.820 -0.006 0.000 2.238 410 A HA 0.003 4.323 4.320 0.000 0.000 0.208 410 A C 0.158 177.745 177.584 0.004 0.000 1.177 410 A CA 0.254 52.292 52.037 0.002 0.000 0.804 410 A CB 0.119 19.129 19.000 0.016 0.000 0.823 410 A HN 0.330 nan 8.150 nan 0.000 0.482 411 K N -1.089 119.312 120.400 0.002 0.000 3.096 411 K HA -0.174 4.146 4.320 0.000 0.000 0.266 411 K C -0.166 176.446 176.600 0.019 0.000 1.043 411 K CA 0.996 57.287 56.287 0.006 0.000 0.758 411 K CB -2.135 30.365 32.500 0.001 0.000 1.260 411 K HN 0.659 nan 8.250 nan 0.000 0.481 412 M N 0.184 119.801 119.600 0.028 0.000 2.163 412 M HA 0.103 4.583 4.480 0.000 0.000 0.305 412 M C 1.352 177.674 176.300 0.037 0.000 1.166 412 M CA 0.300 55.621 55.300 0.035 0.000 1.132 412 M CB 0.778 33.406 32.600 0.046 0.000 1.413 412 M HN 0.305 nan 8.290 nan 0.000 0.478 413 T N -2.359 112.213 114.554 0.030 0.000 2.940 413 T HA 0.480 4.830 4.350 0.000 0.000 0.288 413 T C 1.114 175.808 174.700 -0.009 0.000 1.045 413 T CA -1.005 61.106 62.100 0.018 0.000 1.018 413 T CB 0.759 69.636 68.868 0.016 0.000 1.151 413 T HN 0.726 nan 8.240 nan 0.000 0.529 414 I N -1.336 119.191 120.570 -0.071 0.000 2.315 414 I HA -0.116 4.054 4.170 0.000 0.000 0.251 414 I C 2.272 178.325 176.117 -0.108 0.000 1.125 414 I CA 1.588 62.805 61.300 -0.139 0.000 1.392 414 I CB -0.542 37.251 38.000 -0.344 0.000 1.065 414 I HN 0.793 nan 8.210 nan 0.000 0.424 415 E N 1.450 121.617 120.200 -0.055 0.000 2.106 415 E HA -0.218 4.132 4.350 0.000 0.000 0.192 415 E C 1.729 178.360 176.600 0.052 0.000 0.984 415 E CA 1.309 57.717 56.400 0.012 0.000 0.806 415 E CB 0.053 29.798 29.700 0.075 0.000 0.750 415 E HN 0.527 nan 8.360 nan 0.000 0.458 416 D N 0.501 120.923 120.400 0.038 0.000 2.123 416 D HA -0.171 4.469 4.640 0.000 0.000 0.196 416 D C 2.022 178.326 176.300 0.007 0.000 0.992 416 D CA 0.939 54.965 54.000 0.043 0.000 0.833 416 D CB -0.077 40.744 40.800 0.035 0.000 0.954 416 D HN 0.290 nan 8.370 nan 0.000 0.455 417 L N 0.482 121.702 121.223 -0.005 0.000 2.240 417 L HA 0.023 4.363 4.340 0.000 0.000 0.211 417 L C 2.513 179.338 176.870 -0.075 0.000 1.106 417 L CA 0.475 55.321 54.840 0.010 0.000 0.793 417 L CB -0.296 41.817 42.059 0.090 0.000 0.927 417 L HN -0.057 nan 8.230 nan 0.000 0.446 418 A N -0.323 122.361 122.820 -0.227 0.000 1.972 418 A HA -0.189 4.131 4.320 0.000 0.000 0.219 418 A C 1.394 178.638 177.584 -0.567 0.000 1.169 418 A CA 1.481 53.224 52.037 -0.490 0.000 0.635 418 A CB -0.478 18.023 19.000 -0.831 0.000 0.810 418 A HN 0.478 nan 8.150 nan 0.000 0.446 419 Y N -0.895 119.433 120.300 0.046 0.000 2.636 419 Y HA 0.583 5.133 4.550 0.000 0.000 0.260 419 Y C 1.076 176.925 175.900 -0.085 0.000 1.177 419 Y CA -0.806 57.339 58.100 0.076 0.000 1.209 419 Y CB -0.524 37.974 38.460 0.062 0.000 1.166 419 Y HN 0.282 nan 8.280 nan 0.000 0.531 420 A N 0.452 123.160 122.820 -0.187 0.000 2.462 420 A HA 0.120 4.440 4.320 0.000 0.000 0.243 420 A C -0.158 177.007 177.584 -0.698 0.000 1.076 420 A CA -0.253 51.507 52.037 -0.461 0.000 0.773 420 A CB 0.014 18.588 19.000 -0.711 0.000 1.010 420 A HN 0.318 nan 8.150 nan 0.000 0.493 421 D N 1.513 121.624 120.400 -0.482 0.000 2.359 421 D HA 0.375 5.015 4.640 0.000 0.000 0.250 421 D C -1.148 174.993 176.300 -0.264 0.000 1.264 421 D CA 0.369 54.192 54.000 -0.296 0.000 0.911 421 D CB -0.471 40.260 40.800 -0.114 0.000 1.056 421 D HN 0.175 nan 8.370 nan 0.000 0.499 422 F N 3.996 123.956 119.950 0.016 0.000 2.495 422 F HA 0.337 4.864 4.527 0.000 0.000 0.327 422 F C 0.295 176.104 175.800 0.015 0.000 1.103 422 F CA -1.796 56.215 58.000 0.018 0.000 0.949 422 F CB 0.611 39.588 39.000 -0.039 0.000 1.142 422 F HN 0.207 nan 8.300 nan 0.000 0.457 423 F N 2.473 122.531 119.950 0.182 0.000 2.586 423 F HA 0.398 4.925 4.527 0.000 0.000 0.344 423 F C -0.958 174.948 175.800 0.176 0.000 1.188 423 F CA -0.841 57.222 58.000 0.104 0.000 1.359 423 F CB 0.217 39.223 39.000 0.010 0.000 1.129 423 F HN 0.299 nan 8.300 nan 0.000 0.609 424 F N 3.459 123.444 119.950 0.059 0.000 2.529 424 F HA 0.505 5.032 4.527 0.000 0.000 0.320 424 F C -1.386 174.536 175.800 0.204 0.000 1.118 424 F CA -0.733 57.251 58.000 -0.026 0.000 0.915 424 F CB 1.560 40.534 39.000 -0.043 0.000 1.161 424 F HN 0.700 nan 8.300 nan 0.000 0.445 425 Q N 8.061 127.632 119.800 -0.382 0.000 2.313 425 Q HA 0.299 4.639 4.340 0.000 0.000 0.260 425 Q C -2.599 173.213 176.000 -0.313 0.000 0.972 425 Q CA -1.788 53.753 55.803 -0.436 0.000 0.886 425 Q CB 3.144 31.973 28.738 0.151 0.000 1.373 425 Q HN 0.436 nan 8.270 nan 0.000 0.416 426 P HA -0.037 nan 4.420 nan 0.000 0.230 426 P C 0.618 177.929 177.300 0.018 0.000 1.158 426 P CA 0.841 63.922 63.100 -0.031 0.000 0.769 426 P CB 0.291 32.090 31.700 0.165 0.000 0.807 427 A N -1.861 120.977 122.820 0.029 0.000 2.169 427 A HA 0.122 4.442 4.320 0.000 0.000 0.212 427 A C 1.448 178.922 177.584 -0.184 0.000 1.153 427 A CA 0.534 52.502 52.037 -0.115 0.000 0.756 427 A CB -0.940 17.921 19.000 -0.232 0.000 0.813 427 A HN 0.098 nan 8.150 nan 0.000 0.471 428 F N -0.260 119.733 119.950 0.073 0.000 2.667 428 F HA 0.219 4.746 4.527 0.000 0.000 0.288 428 F C 0.490 176.377 175.800 0.144 0.000 1.086 428 F CA 0.305 58.400 58.000 0.159 0.000 1.297 428 F CB 0.609 39.771 39.000 0.269 0.000 1.059 428 F HN 0.348 nan 8.300 nan 0.000 0.624 429 D N -1.582 118.974 120.400 0.260 0.000 2.865 429 D HA 0.245 4.885 4.640 0.000 0.000 0.343 429 D C -1.263 175.194 176.300 0.262 0.000 1.372 429 D CA -0.855 53.268 54.000 0.205 0.000 0.862 429 D CB 1.016 41.867 40.800 0.085 0.000 1.425 429 D HN -0.182 nan 8.370 nan 0.000 0.501 430 K N -0.498 120.004 120.400 0.170 0.000 2.139 430 K HA 0.489 4.809 4.320 0.000 0.000 0.243 430 K C -1.833 174.642 176.600 -0.208 0.000 0.983 430 K CA -1.930 54.390 56.287 0.056 0.000 0.890 430 K CB 1.358 33.862 32.500 0.007 0.000 1.090 430 K HN 0.080 nan 8.250 nan 0.000 0.445 431 P HA -0.162 nan 4.420 nan 0.000 0.216 431 P C -0.799 176.144 177.300 -0.594 0.000 1.150 431 P CA 1.214 63.692 63.100 -1.037 0.000 0.843 431 P CB 0.177 31.310 31.700 -0.946 0.000 0.787 432 W N 0.920 122.104 121.300 -0.193 0.000 2.318 432 W HA 0.242 4.902 4.660 0.000 0.000 0.315 432 W C 0.759 177.233 176.519 -0.075 0.000 1.033 432 W CA -0.921 56.364 57.345 -0.100 0.000 1.275 432 W CB 0.126 29.526 29.460 -0.099 0.000 1.250 432 W HN -0.122 nan 8.180 nan 0.000 0.421 433 N N 2.134 120.919 118.700 0.141 0.000 2.322 433 N HA 0.097 4.837 4.740 0.000 0.000 0.270 433 N C 0.958 176.460 175.510 -0.013 0.000 1.286 433 N CA -0.269 52.807 53.050 0.045 0.000 0.948 433 N CB 0.384 38.857 38.487 -0.023 0.000 1.164 433 N HN 0.553 nan 8.380 nan 0.000 0.551 434 I N -0.313 120.194 120.570 -0.106 0.000 2.248 434 I HA -0.270 3.900 4.170 0.000 0.000 0.248 434 I C 1.792 177.559 176.117 -0.583 0.000 1.107 434 I CA 1.339 62.482 61.300 -0.262 0.000 1.373 434 I CB -0.057 37.824 38.000 -0.198 0.000 1.055 434 I HN 0.473 nan 8.210 nan 0.000 0.418 435 I N 0.273 120.534 120.570 -0.516 0.000 2.233 435 I HA -0.292 3.878 4.170 0.000 0.000 0.243 435 I C 2.019 178.073 176.117 -0.105 0.000 1.093 435 I CA 1.675 62.702 61.300 -0.455 0.000 1.380 435 I CB -0.629 37.239 38.000 -0.220 0.000 1.067 435 I HN 0.260 nan 8.210 nan 0.000 0.413 436 N N 0.175 118.937 118.700 0.103 0.000 2.061 436 N HA -0.186 4.554 4.740 0.000 0.000 0.193 436 N C 1.687 177.183 175.510 -0.023 0.000 1.030 436 N CA 2.014 55.144 53.050 0.133 0.000 0.856 436 N CB -0.153 38.541 38.487 0.346 0.000 1.023 436 N HN 0.287 nan 8.380 nan 0.000 0.424 437 T N 0.310 114.842 114.554 -0.036 0.000 2.746 437 T HA -0.113 4.237 4.350 0.000 0.000 0.267 437 T C 2.009 176.649 174.700 -0.101 0.000 1.039 437 T CA 1.293 63.336 62.100 -0.094 0.000 1.142 437 T CB -0.326 68.510 68.868 -0.053 0.000 0.866 437 T HN 0.353 nan 8.240 nan 0.000 0.444 438 A N 1.270 124.046 122.820 -0.074 0.000 1.897 438 A HA 0.298 4.618 4.320 0.000 0.000 0.215 438 A C 2.631 180.219 177.584 0.006 0.000 1.181 438 A CA 1.579 53.641 52.037 0.043 0.000 0.620 438 A CB -1.017 18.145 19.000 0.270 0.000 0.821 438 A HN 0.487 nan 8.150 nan 0.000 0.443 439 A N -0.538 122.260 122.820 -0.036 0.000 1.933 439 A HA -0.018 4.302 4.320 0.000 0.000 0.218 439 A C 1.966 179.432 177.584 -0.197 0.000 1.175 439 A CA 1.550 53.527 52.037 -0.100 0.000 0.628 439 A CB -0.456 18.488 19.000 -0.094 0.000 0.814 439 A HN 0.373 nan 8.150 nan 0.000 0.444 440 L N -0.024 121.049 121.223 -0.250 0.000 2.083 440 L HA -0.120 4.220 4.340 0.000 0.000 0.209 440 L C 2.431 179.179 176.870 -0.204 0.000 1.083 440 L CA 1.668 56.318 54.840 -0.316 0.000 0.752 440 L CB -1.238 40.560 42.059 -0.434 0.000 0.899 440 L HN 0.392 nan 8.230 nan 0.000 0.433 441 E N -0.495 119.621 120.200 -0.140 0.000 2.072 441 E HA -0.131 4.219 4.350 0.000 0.000 0.191 441 E C 2.235 178.799 176.600 -0.061 0.000 0.985 441 E CA 1.269 57.622 56.400 -0.079 0.000 0.801 441 E CB -0.071 29.613 29.700 -0.027 0.000 0.750 441 E HN 0.420 nan 8.360 nan 0.000 0.452 442 A N 0.953 123.720 122.820 -0.087 0.000 1.877 442 A HA -0.147 4.173 4.320 0.000 0.000 0.216 442 A C 2.633 180.106 177.584 -0.184 0.000 1.186 442 A CA 1.543 53.484 52.037 -0.160 0.000 0.620 442 A CB -0.836 17.928 19.000 -0.393 0.000 0.822 442 A HN 0.136 nan 8.150 nan 0.000 0.443 443 V N 0.302 120.105 119.914 -0.185 0.000 2.282 443 V HA -0.342 3.778 4.120 0.000 0.000 0.249 443 V C 2.516 178.567 176.094 -0.071 0.000 1.057 443 V CA 2.561 64.786 62.300 -0.125 0.000 1.032 443 V CB -0.701 31.052 31.823 -0.115 0.000 0.645 443 V HN 0.576 nan 8.190 nan 0.000 0.447 444 K N -0.366 119.991 120.400 -0.071 0.000 2.057 444 K HA -0.259 4.061 4.320 0.000 0.000 0.207 444 K C 2.261 178.851 176.600 -0.017 0.000 1.049 444 K CA 1.804 58.065 56.287 -0.043 0.000 0.931 444 K CB -0.231 32.240 32.500 -0.050 0.000 0.714 444 K HN 0.578 nan 8.250 nan 0.000 0.440 445 Q N 0.977 120.775 119.800 -0.004 0.000 2.226 445 Q HA -0.148 4.192 4.340 0.000 0.000 0.204 445 Q C 0.718 176.746 176.000 0.046 0.000 0.975 445 Q CA 1.235 57.059 55.803 0.035 0.000 0.866 445 Q CB 0.325 29.109 28.738 0.077 0.000 0.915 445 Q HN 0.119 nan 8.270 nan 0.000 0.440 446 E N 0.426 120.643 120.200 0.028 0.000 2.419 446 E HA 0.108 4.458 4.350 0.000 0.000 0.190 446 E C -0.248 176.363 176.600 0.018 0.000 1.040 446 E CA -0.038 56.385 56.400 0.039 0.000 0.900 446 E CB 0.394 30.113 29.700 0.032 0.000 1.054 446 E HN 0.140 nan 8.360 nan 0.000 0.462 447 R N 0.000 120.505 120.500 0.009 0.000 2.786 447 R HA 0.000 4.340 4.340 0.000 0.000 0.208 447 R CA 0.000 56.103 56.100 0.005 0.000 0.921 447 R CB 0.000 30.299 30.300 -0.003 0.000 0.687 447 R HN 0.000 nan 8.270 nan 0.000 0.535