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 1joa_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 0.000 176.342 176.300 0.070 0.000 1.140 1 M CA 0.000 55.336 55.300 0.061 0.000 0.988 1 M CB 0.000 32.631 32.600 0.052 0.000 1.302 2 K N 1.880 122.336 120.400 0.093 0.000 2.324 2 K HA 0.847 5.167 4.320 0.000 0.000 0.253 2 K C -2.075 174.606 176.600 0.136 0.000 0.932 2 K CA -0.762 55.595 56.287 0.116 0.000 0.799 2 K CB 2.449 35.031 32.500 0.136 0.000 1.154 2 K HN 0.697 nan 8.250 nan 0.000 0.425 3 V N 5.657 125.644 119.914 0.122 0.000 2.569 3 V HA 0.395 4.515 4.120 0.000 0.000 0.301 3 V C -0.368 175.814 176.094 0.147 0.000 1.044 3 V CA -0.803 61.558 62.300 0.102 0.000 0.874 3 V CB 1.547 33.376 31.823 0.010 0.000 1.002 3 V HN 0.736 nan 8.190 nan 0.000 0.424 4 I N 4.596 125.265 120.570 0.164 0.000 2.385 4 I HA 0.494 4.664 4.170 0.000 0.000 0.294 4 I C -0.534 175.693 176.117 0.184 0.000 0.988 4 I CA -0.685 60.756 61.300 0.236 0.000 1.265 4 I CB 1.911 40.031 38.000 0.199 0.000 1.388 4 I HN 0.277 nan 8.210 nan 0.000 0.480 5 V N 7.355 127.452 119.914 0.304 0.000 2.444 5 V HA 0.334 4.454 4.120 0.000 0.000 0.294 5 V C -0.265 176.097 176.094 0.446 0.000 1.022 5 V CA -0.607 61.873 62.300 0.299 0.000 0.850 5 V CB 1.924 33.894 31.823 0.245 0.000 0.992 5 V HN 0.490 nan 8.190 nan 0.000 0.426 6 L N 5.432 126.844 121.223 0.315 0.000 2.275 6 L HA 0.887 5.227 4.340 0.000 0.000 0.288 6 L C 0.357 177.407 176.870 0.301 0.000 1.046 6 L CA 0.489 55.501 54.840 0.287 0.000 0.805 6 L CB 0.932 43.110 42.059 0.198 0.000 1.193 6 L HN 0.933 nan 8.230 nan 0.000 0.426 7 G N 2.399 111.356 108.800 0.262 0.000 3.069 7 G HA2 -0.140 3.820 3.960 0.000 0.000 0.686 7 G HA3 -0.140 3.820 3.960 0.000 0.000 0.686 7 G C -0.103 174.954 174.900 0.262 0.000 1.161 7 G CA -0.165 45.063 45.100 0.213 0.000 0.804 7 G HN 0.969 nan 8.290 nan 0.000 0.608 8 S N -0.059 115.673 115.700 0.052 0.000 2.601 8 S HA 0.643 5.113 4.470 0.000 0.000 0.244 8 S C 1.044 175.795 174.600 0.252 0.000 1.001 8 S CA 0.916 59.151 58.200 0.058 0.000 0.984 8 S CB 0.679 63.503 63.200 -0.628 0.000 0.842 8 S HN 1.752 nan 8.310 nan 0.000 0.474 9 S N 0.187 116.061 115.700 0.289 0.000 2.623 9 S HA 0.345 4.815 4.470 0.000 0.000 0.278 9 S C 1.358 176.203 174.600 0.409 0.000 1.148 9 S CA -0.387 57.995 58.200 0.303 0.000 1.028 9 S CB 0.210 63.573 63.200 0.271 0.000 1.145 9 S HN 0.470 nan 8.310 nan 0.000 0.523 10 H N 0.225 119.551 119.070 0.426 0.000 2.265 10 H HA -0.120 4.436 4.556 0.000 0.000 0.293 10 H C 2.085 177.607 175.328 0.324 0.000 1.089 10 H CA 2.056 58.316 56.048 0.353 0.000 1.244 10 H CB -0.979 28.889 29.762 0.177 0.000 1.355 10 H HN 0.740 nan 8.280 nan 0.000 0.485 11 G N -0.187 108.829 108.800 0.361 0.000 2.408 11 G HA2 -0.177 3.783 3.960 0.000 0.000 0.217 11 G HA3 -0.177 3.783 3.960 0.000 0.000 0.217 11 G C 2.009 177.058 174.900 0.248 0.000 1.150 11 G CA 0.799 46.050 45.100 0.252 0.000 0.776 11 G HN 0.509 nan 8.290 nan 0.000 0.542 12 G N 0.246 109.247 108.800 0.335 0.000 2.511 12 G HA2 -0.306 3.654 3.960 0.000 0.000 0.216 12 G HA3 -0.306 3.654 3.960 0.000 0.000 0.216 12 G C 1.637 176.750 174.900 0.355 0.000 1.218 12 G CA 1.218 46.562 45.100 0.407 0.000 0.788 12 G HN 0.397 nan 8.290 nan 0.000 0.560 13 Y N 1.652 122.188 120.300 0.393 0.000 2.114 13 Y HA -0.160 4.390 4.550 0.000 0.000 0.282 13 Y C 2.724 178.629 175.900 0.009 0.000 1.165 13 Y CA 2.306 60.533 58.100 0.212 0.000 1.148 13 Y CB -0.084 38.661 38.460 0.476 0.000 0.972 13 Y HN 0.198 nan 8.280 nan 0.000 0.504 14 E N 0.170 120.247 120.200 -0.205 0.000 2.208 14 E HA -0.089 4.261 4.350 0.000 0.000 0.193 14 E C 2.402 178.868 176.600 -0.223 0.000 0.988 14 E CA 0.900 57.118 56.400 -0.303 0.000 0.828 14 E CB -0.529 29.152 29.700 -0.030 0.000 0.763 14 E HN 0.590 nan 8.360 nan 0.000 0.478 15 A N 1.205 123.950 122.820 -0.126 0.000 1.902 15 A HA -0.148 4.172 4.320 0.000 0.000 0.217 15 A C 2.477 179.925 177.584 -0.226 0.000 1.181 15 A CA 1.817 53.778 52.037 -0.128 0.000 0.623 15 A CB -0.700 18.264 19.000 -0.059 0.000 0.818 15 A HN 0.223 nan 8.150 nan 0.000 0.443 16 V N -1.840 117.850 119.914 -0.373 0.000 2.591 16 V HA -0.104 4.016 4.120 0.000 0.000 0.249 16 V C 1.934 177.794 176.094 -0.390 0.000 1.053 16 V CA 2.149 64.188 62.300 -0.435 0.000 1.068 16 V CB -0.580 30.791 31.823 -0.753 0.000 0.689 16 V HN 0.452 nan 8.190 nan 0.000 0.462 17 E N 0.848 120.762 120.200 -0.478 0.000 2.038 17 E HA -0.279 4.071 4.350 0.000 0.000 0.195 17 E C 2.183 178.650 176.600 -0.222 0.000 1.000 17 E CA 2.167 58.344 56.400 -0.371 0.000 0.803 17 E CB -0.224 29.196 29.700 -0.467 0.000 0.750 17 E HN 0.837 nan 8.360 nan 0.000 0.448 18 E N 0.647 120.731 120.200 -0.193 0.000 2.208 18 E HA -0.059 4.291 4.350 0.000 0.000 0.193 18 E C 2.192 178.739 176.600 -0.090 0.000 0.988 18 E CA 0.301 56.626 56.400 -0.125 0.000 0.828 18 E CB -0.183 29.449 29.700 -0.113 0.000 0.763 18 E HN 0.156 nan 8.360 nan 0.000 0.478 19 L N -0.257 120.904 121.223 -0.104 0.000 2.046 19 L HA -0.175 4.165 4.340 0.000 0.000 0.208 19 L C 1.959 178.813 176.870 -0.027 0.000 1.077 19 L CA 0.551 55.365 54.840 -0.043 0.000 0.747 19 L CB -0.352 41.656 42.059 -0.086 0.000 0.896 19 L HN 0.261 nan 8.230 nan 0.000 0.432 20 L N -0.228 120.945 121.223 -0.083 0.000 2.191 20 L HA -0.170 4.170 4.340 0.000 0.000 0.212 20 L C 2.000 178.834 176.870 -0.060 0.000 1.103 20 L CA 1.715 56.514 54.840 -0.069 0.000 0.769 20 L CB -1.054 40.947 42.059 -0.096 0.000 0.908 20 L HN 0.359 nan 8.230 nan 0.000 0.438 21 N N -1.146 117.513 118.700 -0.070 0.000 2.245 21 N HA -0.029 4.711 4.740 0.000 0.000 0.185 21 N C 1.610 177.068 175.510 -0.087 0.000 1.036 21 N CA 0.614 53.621 53.050 -0.072 0.000 0.857 21 N CB -0.083 38.359 38.487 -0.075 0.000 1.015 21 N HN 0.201 nan 8.380 nan 0.000 0.436 22 L N -0.033 121.134 121.223 -0.093 0.000 2.418 22 L HA 0.043 4.383 4.340 0.000 0.000 0.218 22 L C 0.597 177.223 176.870 -0.406 0.000 1.125 22 L CA 0.796 55.514 54.840 -0.202 0.000 0.835 22 L CB -0.083 41.891 42.059 -0.143 0.000 0.953 22 L HN 0.345 nan 8.230 nan 0.000 0.454 23 H N -0.212 118.823 119.070 -0.059 0.000 2.779 23 H HA 0.178 4.734 4.556 0.000 0.000 0.230 23 H C -1.606 173.699 175.328 -0.038 0.000 1.365 23 H CA -0.969 55.053 56.048 -0.043 0.000 1.086 23 H CB 0.737 30.472 29.762 -0.044 0.000 2.038 23 H HN 0.065 nan 8.280 nan 0.000 0.558 24 P HA -0.115 nan 4.420 nan 0.000 0.225 24 P C 0.778 178.085 177.300 0.011 0.000 1.148 24 P CA 1.079 64.177 63.100 -0.003 0.000 0.779 24 P CB 0.274 31.957 31.700 -0.027 0.000 0.780 25 D N -1.002 119.414 120.400 0.027 0.000 2.340 25 D HA 0.165 4.805 4.640 0.000 0.000 0.217 25 D C 0.412 176.743 176.300 0.053 0.000 1.081 25 D CA -0.303 53.717 54.000 0.032 0.000 0.842 25 D CB 0.232 41.048 40.800 0.027 0.000 0.934 25 D HN 0.029 nan 8.370 nan 0.000 0.511 26 A N 0.770 123.630 122.820 0.067 0.000 2.295 26 A HA 0.293 4.613 4.320 0.000 0.000 0.318 26 A C 0.026 177.641 177.584 0.052 0.000 1.134 26 A CA -0.626 51.450 52.037 0.065 0.000 0.827 26 A CB 1.091 20.128 19.000 0.062 0.000 1.136 26 A HN 0.172 nan 8.150 nan 0.000 0.493 27 E N 1.632 121.869 120.200 0.061 0.000 2.180 27 E HA 0.387 4.737 4.350 0.000 0.000 0.283 27 E C -1.144 175.507 176.600 0.085 0.000 1.061 27 E CA -0.045 56.399 56.400 0.072 0.000 0.861 27 E CB 0.246 29.998 29.700 0.087 0.000 1.056 27 E HN 0.491 nan 8.360 nan 0.000 0.407 28 I N 4.011 124.626 120.570 0.075 0.000 2.441 28 I HA 0.212 4.382 4.170 0.000 0.000 0.295 28 I C 0.007 176.213 176.117 0.148 0.000 0.994 28 I CA -0.584 60.766 61.300 0.084 0.000 1.144 28 I CB 1.786 39.794 38.000 0.014 0.000 1.314 28 I HN 0.417 nan 8.210 nan 0.000 0.445 29 Q N 4.554 124.505 119.800 0.251 0.000 2.330 29 Q HA 0.307 4.647 4.340 0.000 0.000 0.269 29 Q C -1.715 174.549 176.000 0.440 0.000 1.022 29 Q CA -0.737 55.296 55.803 0.383 0.000 0.796 29 Q CB 2.792 31.891 28.738 0.602 0.000 1.271 29 Q HN 0.520 nan 8.270 nan 0.000 0.450 30 W N 4.044 125.393 121.300 0.082 0.000 2.411 30 W HA 0.403 5.063 4.660 -0.000 0.000 0.317 30 W C -1.770 174.807 176.519 0.096 0.000 1.030 30 W CA -1.038 56.376 57.345 0.115 0.000 1.239 30 W CB 0.523 29.998 29.460 0.025 0.000 1.304 30 W HN 0.529 nan 8.180 nan 0.000 0.437 31 Y N 3.704 124.160 120.300 0.260 0.000 2.387 31 Y HA 0.415 4.965 4.550 0.000 0.000 0.336 31 Y C -0.024 175.817 175.900 -0.098 0.000 1.067 31 Y CA -0.701 57.468 58.100 0.115 0.000 1.114 31 Y CB 1.955 40.486 38.460 0.118 0.000 1.208 31 Y HN 0.305 nan 8.280 nan 0.000 0.458 32 E N 2.334 122.537 120.200 0.004 0.000 2.265 32 E HA 0.224 4.574 4.350 0.000 0.000 0.262 32 E C 0.195 176.778 176.600 -0.028 0.000 0.889 32 E CA -0.638 55.707 56.400 -0.091 0.000 0.789 32 E CB 1.317 30.858 29.700 -0.265 0.000 1.221 32 E HN 0.561 nan 8.360 nan 0.000 0.414 33 K N 2.364 122.751 120.400 -0.023 0.000 2.152 33 K HA -0.038 4.282 4.320 0.000 0.000 0.206 33 K C 0.662 177.232 176.600 -0.050 0.000 1.048 33 K CA 1.467 57.729 56.287 -0.041 0.000 0.933 33 K CB -0.047 32.414 32.500 -0.065 0.000 0.721 33 K HN 0.524 nan 8.250 nan 0.000 0.447 34 G N 0.177 108.943 108.800 -0.057 0.000 2.705 34 G HA2 0.049 4.009 3.960 0.000 0.000 0.299 34 G HA3 0.049 4.009 3.960 0.000 0.000 0.299 34 G C -0.089 174.775 174.900 -0.061 0.000 1.315 34 G CA 0.059 45.123 45.100 -0.060 0.000 1.045 34 G HN 0.296 nan 8.290 nan 0.000 0.517 35 D N -1.647 118.724 120.400 -0.049 0.000 2.234 35 D HA 0.007 4.647 4.640 0.000 0.000 0.205 35 D C 0.240 176.530 176.300 -0.017 0.000 0.962 35 D CA 0.254 54.229 54.000 -0.041 0.000 0.855 35 D CB 0.071 40.849 40.800 -0.036 0.000 0.951 35 D HN 0.072 nan 8.370 nan 0.000 0.500 36 F N 1.120 120.974 119.950 -0.158 0.000 2.458 36 F HA 0.397 4.924 4.527 0.000 0.000 0.336 36 F C -0.319 175.373 175.800 -0.180 0.000 1.114 36 F CA -1.642 56.264 58.000 -0.156 0.000 0.987 36 F CB 1.061 39.965 39.000 -0.161 0.000 1.130 36 F HN -0.272 nan 8.300 nan 0.000 0.458 37 I N 5.292 125.637 120.570 -0.375 0.000 2.416 37 I HA 0.088 4.258 4.170 0.000 0.000 0.288 37 I C 0.568 176.564 176.117 -0.202 0.000 1.051 37 I CA 0.042 61.137 61.300 -0.343 0.000 1.375 37 I CB 0.658 38.384 38.000 -0.457 0.000 1.407 37 I HN 0.792 nan 8.210 nan 0.000 0.516 38 S N 4.698 120.300 115.700 -0.164 0.000 3.706 38 S HA -0.237 4.233 4.470 0.000 0.000 0.363 38 S C -0.039 174.423 174.600 -0.230 0.000 0.999 38 S CA 0.280 58.248 58.200 -0.387 0.000 1.143 38 S CB -1.718 60.953 63.200 -0.881 0.000 0.902 38 S HN 0.561 nan 8.310 nan 0.000 0.476 39 F N 1.136 121.084 119.950 -0.004 0.000 2.459 39 F HA 0.503 5.030 4.527 0.000 0.000 0.346 39 F C 0.306 176.128 175.800 0.035 0.000 1.128 39 F CA -0.790 57.180 58.000 -0.049 0.000 1.268 39 F CB 0.510 39.342 39.000 -0.279 0.000 1.161 39 F HN 0.231 nan 8.300 nan 0.000 0.583 40 L N 5.746 126.609 121.223 -0.600 0.000 2.288 40 L HA 0.332 4.672 4.340 0.000 0.000 0.283 40 L C 0.025 176.690 176.870 -0.342 0.000 1.072 40 L CA 0.239 54.965 54.840 -0.190 0.000 0.862 40 L CB -0.148 41.847 42.059 -0.105 0.000 1.245 40 L HN 0.635 nan 8.230 nan 0.000 0.432 44 M N 0.493 120.121 119.600 0.046 0.000 2.113 44 M HA -0.229 4.251 4.480 0.000 0.000 0.255 44 M C 2.489 178.897 176.300 0.181 0.000 1.073 44 M CA 2.448 57.867 55.300 0.199 0.000 1.091 44 M CB -0.099 32.637 32.600 0.227 0.000 1.309 44 M HN 0.420 nan 8.290 nan 0.000 0.407 45 Q N 0.150 119.995 119.800 0.075 0.000 2.167 45 Q HA -0.163 4.177 4.340 0.000 0.000 0.202 45 Q C 1.880 177.869 176.000 -0.019 0.000 0.970 45 Q CA 1.165 56.969 55.803 0.002 0.000 0.855 45 Q CB -0.028 28.676 28.738 -0.056 0.000 0.911 45 Q HN 0.555 nan 8.270 nan 0.000 0.438 46 L N -0.395 120.831 121.223 0.006 0.000 2.093 46 L HA -0.169 4.171 4.340 0.000 0.000 0.208 46 L C 2.330 179.225 176.870 0.041 0.000 1.085 46 L CA 1.070 55.909 54.840 -0.003 0.000 0.755 46 L CB -0.527 41.531 42.059 -0.000 0.000 0.904 46 L HN 0.338 nan 8.230 nan 0.000 0.435 47 Y N 0.732 121.009 120.300 -0.038 0.000 2.109 47 Y HA -0.227 4.323 4.550 0.000 0.000 0.285 47 Y C 2.314 178.192 175.900 -0.036 0.000 1.131 47 Y CA 1.445 59.534 58.100 -0.018 0.000 1.121 47 Y CB -0.348 38.124 38.460 0.021 0.000 0.987 47 Y HN -0.058 nan 8.280 nan 0.000 0.495 48 L N 0.257 121.349 121.223 -0.219 0.000 2.013 48 L HA -0.246 4.094 4.340 0.000 0.000 0.212 48 L C 2.133 178.812 176.870 -0.318 0.000 1.073 48 L CA 2.072 56.704 54.840 -0.348 0.000 0.753 48 L CB -0.651 41.294 42.059 -0.189 0.000 0.890 48 L HN 0.347 nan 8.230 nan 0.000 0.432 49 E N -0.719 119.355 120.200 -0.211 0.000 2.511 49 E HA -0.001 4.349 4.350 0.000 0.000 0.196 49 E C 1.385 177.892 176.600 -0.154 0.000 1.066 49 E CA 0.499 56.788 56.400 -0.186 0.000 0.871 49 E CB 0.210 29.816 29.700 -0.156 0.000 0.863 49 E HN 0.639 nan 8.360 nan 0.000 0.520 50 G N 2.211 110.915 108.800 -0.159 0.000 2.194 50 G HA2 -0.367 3.593 3.960 0.000 0.000 0.236 50 G HA3 -0.367 3.593 3.960 0.000 0.000 0.236 50 G C 1.032 175.895 174.900 -0.060 0.000 0.987 50 G CA 0.555 45.583 45.100 -0.120 0.000 0.635 50 G HN 0.322 nan 8.290 nan 0.000 0.520 51 K N 0.287 120.661 120.400 -0.044 0.000 2.155 51 K HA 0.344 4.664 4.320 0.000 0.000 0.203 51 K C 0.744 177.350 176.600 0.009 0.000 1.052 51 K CA 1.278 57.553 56.287 -0.020 0.000 0.948 51 K CB 0.103 32.586 32.500 -0.028 0.000 0.728 51 K HN 0.283 nan 8.250 nan 0.000 0.448 52 V N 2.400 122.338 119.914 0.040 0.000 2.435 52 V HA 0.165 4.285 4.120 0.000 0.000 0.290 52 V C 0.287 176.461 176.094 0.134 0.000 1.030 52 V CA -0.750 61.600 62.300 0.085 0.000 0.881 52 V CB 1.673 33.561 31.823 0.109 0.000 0.983 52 V HN 0.171 nan 8.190 nan 0.000 0.445 53 K N 1.437 121.906 120.400 0.116 0.000 2.244 53 K HA 0.143 4.463 4.320 0.000 0.000 0.200 53 K C 0.515 177.236 176.600 0.201 0.000 1.052 53 K CA 0.269 56.633 56.287 0.127 0.000 0.980 53 K CB 0.131 32.672 32.500 0.068 0.000 0.838 53 K HN 0.670 nan 8.250 nan 0.000 0.481 54 D N 1.861 122.349 120.400 0.146 0.000 2.365 54 D HA 0.003 4.643 4.640 0.000 0.000 0.237 54 D C 0.897 177.240 176.300 0.072 0.000 1.190 54 D CA -0.109 53.962 54.000 0.119 0.000 0.867 54 D CB 1.276 42.123 40.800 0.078 0.000 1.050 54 D HN -0.267 nan 8.370 nan 0.000 0.491 55 V N 4.823 124.727 119.914 -0.016 0.000 2.828 55 V HA -0.194 3.926 4.120 0.000 0.000 0.260 55 V C 1.353 177.405 176.094 -0.070 0.000 1.101 55 V CA 1.514 63.611 62.300 -0.338 0.000 1.123 55 V CB -0.348 31.095 31.823 -0.635 0.000 0.704 55 V HN 0.531 nan 8.190 nan 0.000 0.493 56 N N 0.088 118.816 118.700 0.046 0.000 2.424 56 N HA -0.039 4.701 4.740 0.000 0.000 0.178 56 N C 1.907 177.566 175.510 0.250 0.000 1.060 56 N CA 1.232 54.426 53.050 0.241 0.000 0.901 56 N CB 0.043 38.709 38.487 0.299 0.000 0.979 56 N HN 0.693 nan 8.380 nan 0.000 0.451 57 S N -0.260 115.505 115.700 0.109 0.000 2.515 57 S HA 0.014 4.484 4.470 0.000 0.000 0.231 57 S C 1.012 175.629 174.600 0.028 0.000 0.987 57 S CA 0.001 58.244 58.200 0.072 0.000 0.936 57 S CB -0.296 62.932 63.200 0.047 0.000 0.766 57 S HN -0.063 nan 8.310 nan 0.000 0.528 58 V N 4.079 123.966 119.914 -0.046 0.000 2.008 58 V HA 0.409 4.529 4.120 0.000 0.000 0.262 58 V C 0.411 176.323 176.094 -0.304 0.000 1.580 58 V CA -0.277 61.877 62.300 -0.243 0.000 1.515 58 V CB -1.680 29.856 31.823 -0.478 0.000 1.474 58 V HN 0.692 nan 8.190 nan 0.000 0.504 59 R N 1.316 121.783 120.500 -0.055 0.000 2.781 59 R HA 0.576 4.916 4.340 0.000 0.000 0.268 59 R C -0.505 175.812 176.300 0.029 0.000 1.047 59 R CA -0.822 55.270 56.100 -0.013 0.000 0.925 59 R CB 1.048 31.448 30.300 0.168 0.000 1.246 59 R HN 0.127 nan 8.270 nan 0.000 0.456 60 Y N -1.362 118.871 120.300 -0.113 0.000 2.728 60 Y HA 0.588 5.138 4.550 0.000 0.000 0.256 60 Y C -0.533 175.212 175.900 -0.260 0.000 1.112 60 Y CA -0.871 57.120 58.100 -0.182 0.000 1.240 60 Y CB 0.916 39.231 38.460 -0.240 0.000 1.337 60 Y HN 0.511 nan 8.280 nan 0.000 0.559 61 M N 1.787 121.154 119.600 -0.389 0.000 2.643 61 M HA 0.599 5.079 4.480 0.000 0.000 0.276 61 M C -1.457 174.746 176.300 -0.162 0.000 1.200 61 M CA -0.677 54.504 55.300 -0.199 0.000 0.863 61 M CB 1.749 34.231 32.600 -0.196 0.000 1.711 61 M HN 0.272 nan 8.290 nan 0.000 0.492 62 T N -0.513 113.999 114.554 -0.069 0.000 2.924 62 T HA 0.722 5.072 4.350 0.000 0.000 0.291 62 T C 0.691 175.367 174.700 -0.040 0.000 1.045 62 T CA -0.314 61.703 62.100 -0.138 0.000 1.015 62 T CB 1.505 70.288 68.868 -0.141 0.000 1.103 62 T HN 0.900 nan 8.240 nan 0.000 0.496 63 G N 0.704 109.434 108.800 -0.117 0.000 2.459 63 G HA2 -0.167 3.793 3.960 0.000 0.000 0.217 63 G HA3 -0.167 3.793 3.960 0.000 0.000 0.217 63 G C 1.079 175.971 174.900 -0.014 0.000 1.183 63 G CA 0.997 46.065 45.100 -0.053 0.000 0.776 63 G HN 0.821 nan 8.290 nan 0.000 0.552 64 E N 0.412 120.573 120.200 -0.065 0.000 2.086 64 E HA -0.215 4.135 4.350 0.000 0.000 0.205 64 E C 2.264 178.851 176.600 -0.022 0.000 1.027 64 E CA 1.743 58.111 56.400 -0.053 0.000 0.830 64 E CB -0.199 29.460 29.700 -0.068 0.000 0.751 64 E HN 0.443 nan 8.360 nan 0.000 0.456 65 K N -0.171 120.224 120.400 -0.007 0.000 2.103 65 K HA -0.105 4.215 4.320 0.000 0.000 0.207 65 K C 1.865 178.481 176.600 0.028 0.000 1.048 65 K CA 1.342 57.636 56.287 0.012 0.000 0.930 65 K CB -0.025 32.489 32.500 0.022 0.000 0.716 65 K HN 0.054 nan 8.250 nan 0.000 0.444 66 M N 0.608 120.246 119.600 0.063 0.000 2.200 66 M HA -0.079 4.401 4.480 0.000 0.000 0.265 66 M C 1.762 178.070 176.300 0.014 0.000 1.066 66 M CA 1.564 56.896 55.300 0.053 0.000 1.127 66 M CB -0.655 32.030 32.600 0.142 0.000 1.379 66 M HN 0.249 nan 8.290 nan 0.000 0.420 67 E N -0.092 120.110 120.200 0.003 0.000 2.051 67 E HA -0.141 4.209 4.350 0.000 0.000 0.192 67 E C 1.973 178.557 176.600 -0.026 0.000 0.991 67 E CA 1.563 57.944 56.400 -0.032 0.000 0.799 67 E CB -0.133 29.534 29.700 -0.056 0.000 0.748 67 E HN 0.396 nan 8.360 nan 0.000 0.449 68 S N 0.772 116.461 115.700 -0.018 0.000 2.423 68 S HA -0.174 4.296 4.470 0.000 0.000 0.238 68 S C 1.619 176.210 174.600 -0.014 0.000 1.028 68 S CA 1.180 59.371 58.200 -0.016 0.000 1.000 68 S CB -0.168 63.026 63.200 -0.011 0.000 0.797 68 S HN 0.215 nan 8.310 nan 0.000 0.487 69 R N 0.040 120.531 120.500 -0.015 0.000 2.359 69 R HA 0.270 4.610 4.340 0.000 0.000 0.231 69 R C 1.240 177.526 176.300 -0.024 0.000 0.913 69 R CA 0.455 56.543 56.100 -0.020 0.000 1.075 69 R CB 0.358 30.644 30.300 -0.024 0.000 1.087 69 R HN 0.422 nan 8.270 nan 0.000 0.515 70 G N 0.342 109.128 108.800 -0.023 0.000 2.144 70 G HA2 -0.214 3.746 3.960 0.000 0.000 0.218 70 G HA3 -0.214 3.746 3.960 0.000 0.000 0.218 70 G C -0.084 174.802 174.900 -0.023 0.000 0.988 70 G CA -0.322 44.766 45.100 -0.020 0.000 0.659 70 G HN 0.109 nan 8.290 nan 0.000 0.522 71 V N 1.377 121.272 119.914 -0.032 0.000 2.427 71 V HA 0.430 4.550 4.120 0.000 0.000 0.286 71 V C 0.048 176.102 176.094 -0.067 0.000 1.034 71 V CA -1.209 61.073 62.300 -0.030 0.000 0.893 71 V CB 1.664 33.470 31.823 -0.028 0.000 0.982 71 V HN 0.287 nan 8.190 nan 0.000 0.452 72 N N 3.649 122.290 118.700 -0.099 0.000 2.415 72 N HA 0.206 4.946 4.740 0.000 0.000 0.250 72 N C -0.578 174.589 175.510 -0.571 0.000 1.127 72 N CA -0.009 52.850 53.050 -0.319 0.000 0.945 72 N CB 1.485 39.857 38.487 -0.192 0.000 1.196 72 N HN 0.415 nan 8.380 nan 0.000 0.499 73 V N 4.032 123.604 119.914 -0.570 0.000 2.364 73 V HA 0.332 4.452 4.120 0.000 0.000 0.272 73 V C -0.278 175.356 176.094 -0.767 0.000 1.036 73 V CA -0.473 61.555 62.300 -0.454 0.000 0.880 73 V CB -0.282 31.442 31.823 -0.165 0.000 0.991 73 V HN 0.327 nan 8.190 nan 0.000 0.460 74 F N 3.564 123.318 119.950 -0.327 0.000 2.311 74 F HA 0.461 4.988 4.527 0.000 0.000 0.371 74 F C 0.984 176.630 175.800 -0.255 0.000 1.083 74 F CA -0.493 57.313 58.000 -0.324 0.000 1.113 74 F CB 1.134 39.827 39.000 -0.513 0.000 1.349 74 F HN 0.532 nan 8.300 nan 0.000 0.470 75 S N 1.166 116.808 115.700 -0.096 0.000 2.661 75 S HA 0.261 4.731 4.470 0.000 0.000 0.265 75 S C 0.742 175.324 174.600 -0.031 0.000 1.225 75 S CA -0.727 57.410 58.200 -0.105 0.000 0.986 75 S CB 0.468 63.574 63.200 -0.156 0.000 1.008 75 S HN 0.639 nan 8.310 nan 0.000 0.565 76 N N -0.251 118.425 118.700 -0.040 0.000 2.678 76 N HA -0.139 4.601 4.740 0.000 0.000 0.249 76 N C -0.877 174.639 175.510 0.010 0.000 1.119 76 N CA 1.481 54.517 53.050 -0.023 0.000 0.718 76 N CB -1.704 36.766 38.487 -0.028 0.000 1.060 76 N HN 0.758 nan 8.380 nan 0.000 0.552 77 T N 0.307 114.892 114.554 0.051 0.000 2.840 77 T HA 0.314 4.664 4.350 0.000 0.000 0.287 77 T C -0.096 174.667 174.700 0.105 0.000 0.991 77 T CA -0.668 61.498 62.100 0.110 0.000 0.964 77 T CB 2.581 71.586 68.868 0.230 0.000 0.954 77 T HN 0.129 nan 8.240 nan 0.000 0.438 78 E N 3.901 124.102 120.200 0.000 0.000 2.151 78 E HA 0.407 4.757 4.350 0.000 0.000 0.275 78 E C -0.612 175.880 176.600 -0.180 0.000 0.936 78 E CA -0.696 55.643 56.400 -0.101 0.000 0.777 78 E CB 0.850 30.463 29.700 -0.145 0.000 1.108 78 E HN 0.565 nan 8.360 nan 0.000 0.401 79 I N 4.818 125.222 120.570 -0.276 0.000 2.452 79 I HA -0.019 4.151 4.170 0.000 0.000 0.287 79 I C 1.522 177.372 176.117 -0.444 0.000 1.079 79 I CA 0.213 61.304 61.300 -0.349 0.000 1.387 79 I CB 1.073 38.867 38.000 -0.345 0.000 1.404 79 I HN 0.726 nan 8.210 nan 0.000 0.522 80 T N 2.279 116.668 114.554 -0.275 0.000 3.040 80 T HA 0.423 4.773 4.350 0.000 0.000 0.252 80 T C 0.491 175.168 174.700 -0.038 0.000 1.064 80 T CA 0.132 62.094 62.100 -0.230 0.000 1.110 80 T CB 0.443 69.237 68.868 -0.123 0.000 0.921 80 T HN 0.630 nan 8.240 nan 0.000 0.480 81 A N 0.273 123.140 122.820 0.078 0.000 2.612 81 A HA 0.733 5.053 4.320 0.000 0.000 0.293 81 A C -1.678 176.038 177.584 0.220 0.000 1.075 81 A CA -1.024 51.157 52.037 0.240 0.000 0.680 81 A CB 1.065 20.144 19.000 0.132 0.000 1.279 81 A HN 0.362 nan 8.150 nan 0.000 0.411 82 I N 0.384 121.083 120.570 0.216 0.000 2.474 82 I HA 0.438 4.608 4.170 0.000 0.000 0.294 82 I C -0.683 175.502 176.117 0.113 0.000 1.005 82 I CA -0.507 60.888 61.300 0.158 0.000 1.113 82 I CB 2.264 40.325 38.000 0.103 0.000 1.289 82 I HN 0.679 nan 8.210 nan 0.000 0.436 83 Q N 7.062 126.935 119.800 0.122 0.000 2.700 83 Q HA 0.254 4.594 4.340 0.000 0.000 0.249 83 Q C -1.935 174.105 176.000 0.066 0.000 1.033 83 Q CA -1.504 54.342 55.803 0.072 0.000 0.804 83 Q CB 1.150 29.917 28.738 0.048 0.000 1.164 83 Q HN 0.364 nan 8.270 nan 0.000 0.500 84 P HA -0.168 nan 4.420 nan 0.000 0.221 84 P C 0.369 177.679 177.300 0.017 0.000 1.150 84 P CA 0.997 64.135 63.100 0.063 0.000 0.800 84 P CB 0.554 32.275 31.700 0.035 0.000 0.787 85 K N 0.539 120.966 120.400 0.044 0.000 2.076 85 K HA -0.049 4.271 4.320 0.000 0.000 0.204 85 K C 1.848 178.513 176.600 0.108 0.000 1.051 85 K CA 1.150 57.485 56.287 0.080 0.000 0.949 85 K CB -0.780 31.746 32.500 0.042 0.000 0.726 85 K HN 0.148 nan 8.250 nan 0.000 0.443 86 E N 0.302 120.530 120.200 0.047 0.000 2.478 86 E HA -0.047 4.303 4.350 0.000 0.000 0.198 86 E C -0.430 176.170 176.600 0.000 0.000 1.046 86 E CA 0.153 56.566 56.400 0.020 0.000 0.870 86 E CB -0.429 29.273 29.700 0.002 0.000 0.818 86 E HN 0.280 nan 8.360 nan 0.000 0.527 87 H N -0.414 118.492 119.070 -0.273 0.000 2.770 87 H HA -0.196 4.360 4.556 0.000 0.000 0.309 87 H C -0.416 174.478 175.328 -0.725 0.000 1.206 87 H CA 0.711 56.319 56.048 -0.733 0.000 1.147 87 H CB -1.197 28.225 29.762 -0.567 0.000 1.422 87 H HN 0.317 nan 8.280 nan 0.000 0.420 88 Q N -0.723 118.924 119.800 -0.254 0.000 2.544 88 Q HA 0.699 5.039 4.340 0.000 0.000 0.291 88 Q C -0.365 175.727 176.000 0.154 0.000 1.068 88 Q CA -0.696 55.086 55.803 -0.034 0.000 0.785 88 Q CB 3.331 32.060 28.738 -0.014 0.000 1.481 88 Q HN 0.157 nan 8.270 nan 0.000 0.430 89 V N -2.761 117.236 119.914 0.139 0.000 3.102 89 V HA 0.767 4.887 4.120 0.000 0.000 0.312 89 V C -0.740 175.359 176.094 0.010 0.000 1.135 89 V CA -0.789 61.565 62.300 0.090 0.000 1.022 89 V CB 2.032 33.875 31.823 0.034 0.000 1.056 89 V HN 0.743 nan 8.190 nan 0.000 0.436 90 T N 2.452 116.999 114.554 -0.012 0.000 2.771 90 T HA 0.706 5.056 4.350 0.000 0.000 0.281 90 T C -0.134 174.505 174.700 -0.101 0.000 0.982 90 T CA -0.271 61.806 62.100 -0.040 0.000 0.978 90 T CB 1.263 70.122 68.868 -0.015 0.000 0.930 90 T HN 1.371 nan 8.240 nan 0.000 0.447 91 V N 0.740 120.585 119.914 -0.116 0.000 3.019 91 V HA 0.845 4.965 4.120 0.000 0.000 0.317 91 V C -0.741 175.307 176.094 -0.077 0.000 1.094 91 V CA -1.163 61.053 62.300 -0.140 0.000 1.000 91 V CB 2.068 33.791 31.823 -0.166 0.000 1.060 91 V HN 0.830 nan 8.190 nan 0.000 0.443 92 K N 1.880 122.242 120.400 -0.063 0.000 2.601 92 K HA 0.298 4.618 4.320 0.000 0.000 0.249 92 K C -1.238 175.348 176.600 -0.023 0.000 0.966 92 K CA -0.472 55.789 56.287 -0.044 0.000 0.827 92 K CB 1.606 34.073 32.500 -0.055 0.000 1.178 92 K HN 0.995 nan 8.250 nan 0.000 0.437 93 D N 5.228 125.623 120.400 -0.010 0.000 2.401 93 D HA 0.011 4.651 4.640 0.000 0.000 0.254 93 D C 0.898 177.191 176.300 -0.011 0.000 1.192 93 D CA 0.079 54.081 54.000 0.003 0.000 0.885 93 D CB 0.953 41.758 40.800 0.009 0.000 1.147 93 D HN 0.624 nan 8.370 nan 0.000 0.478 94 L N 4.014 125.228 121.223 -0.015 0.000 2.341 94 L HA -0.069 4.271 4.340 0.000 0.000 0.214 94 L C 2.282 179.136 176.870 -0.026 0.000 1.115 94 L CA 0.225 55.048 54.840 -0.028 0.000 0.820 94 L CB -0.107 41.929 42.059 -0.038 0.000 0.944 94 L HN 0.385 nan 8.230 nan 0.000 0.452 95 V N -0.946 118.956 119.914 -0.020 0.000 2.302 95 V HA -0.157 3.963 4.120 0.000 0.000 0.243 95 V C 2.445 178.528 176.094 -0.017 0.000 1.036 95 V CA 2.065 64.352 62.300 -0.021 0.000 1.020 95 V CB 0.065 31.875 31.823 -0.020 0.000 0.657 95 V HN 0.538 nan 8.190 nan 0.000 0.453 96 S N -0.316 115.378 115.700 -0.011 0.000 2.496 96 S HA 0.266 4.736 4.470 0.000 0.000 0.224 96 S C 1.874 176.467 174.600 -0.012 0.000 0.996 96 S CA 0.985 59.180 58.200 -0.010 0.000 0.927 96 S CB 0.202 63.399 63.200 -0.004 0.000 0.774 96 S HN 1.894 nan 8.310 nan 0.000 0.524 97 G N 1.259 110.050 108.800 -0.015 0.000 2.199 97 G HA2 -0.294 3.666 3.960 0.000 0.000 0.254 97 G HA3 -0.294 3.666 3.960 0.000 0.000 0.254 97 G C -0.099 174.792 174.900 -0.016 0.000 0.982 97 G CA 0.260 45.349 45.100 -0.018 0.000 0.632 97 G HN 0.721 nan 8.290 nan 0.000 0.529 98 E N 1.521 121.714 120.200 -0.012 0.000 2.415 98 E HA 0.193 4.543 4.350 0.000 0.000 0.263 98 E C 0.007 176.598 176.600 -0.016 0.000 0.995 98 E CA 0.249 56.642 56.400 -0.011 0.000 0.915 98 E CB 0.277 29.974 29.700 -0.005 0.000 0.951 98 E HN 0.545 nan 8.360 nan 0.000 0.449 99 E N 3.669 123.859 120.200 -0.017 0.000 2.248 99 E HA 0.419 4.769 4.350 0.000 0.000 0.272 99 E C 0.108 176.695 176.600 -0.021 0.000 1.008 99 E CA -0.599 55.787 56.400 -0.023 0.000 0.856 99 E CB 2.177 31.865 29.700 -0.021 0.000 1.120 99 E HN 0.494 nan 8.360 nan 0.000 0.397 100 R N 0.238 120.721 120.500 -0.028 0.000 2.733 100 R HA 0.480 4.820 4.340 0.000 0.000 0.272 100 R C -1.852 174.430 176.300 -0.030 0.000 1.029 100 R CA -0.670 55.414 56.100 -0.026 0.000 0.888 100 R CB 1.662 31.944 30.300 -0.030 0.000 1.251 100 R HN 0.358 nan 8.270 nan 0.000 0.464 101 V N 0.059 119.961 119.914 -0.020 0.000 2.823 101 V HA 0.701 4.821 4.120 0.000 0.000 0.312 101 V C -1.228 174.862 176.094 -0.008 0.000 1.072 101 V CA -0.501 61.789 62.300 -0.016 0.000 0.937 101 V CB 2.132 33.953 31.823 -0.004 0.000 1.013 101 V HN 0.820 nan 8.190 nan 0.000 0.430 102 E N 3.064 123.264 120.200 0.001 0.000 2.238 102 E HA 0.497 4.847 4.350 0.000 0.000 0.267 102 E C -1.275 175.365 176.600 0.067 0.000 0.887 102 E CA -0.587 55.834 56.400 0.034 0.000 0.769 102 E CB 2.294 32.015 29.700 0.034 0.000 1.187 102 E HN 0.937 nan 8.360 nan 0.000 0.416 103 N N 0.875 119.617 118.700 0.071 0.000 2.472 103 N HA 0.448 5.188 4.740 0.000 0.000 0.289 103 N C -0.917 174.676 175.510 0.138 0.000 1.156 103 N CA -0.461 52.611 53.050 0.037 0.000 0.940 103 N CB 0.809 39.299 38.487 0.006 0.000 1.200 103 N HN 0.392 nan 8.380 nan 0.000 0.511 104 Y N -2.002 118.363 120.300 0.108 0.000 2.638 104 Y HA 0.615 5.165 4.550 0.000 0.000 0.339 104 Y C -0.523 175.482 175.900 0.176 0.000 1.084 104 Y CA -1.056 57.112 58.100 0.114 0.000 1.068 104 Y CB 1.009 39.515 38.460 0.076 0.000 1.294 104 Y HN 0.286 nan 8.280 nan 0.000 0.480 105 D N -0.147 120.512 120.400 0.431 0.000 2.615 105 D HA 0.163 4.803 4.640 0.000 0.000 0.259 105 D C -0.413 176.225 176.300 0.563 0.000 0.999 105 D CA 1.052 55.282 54.000 0.383 0.000 0.938 105 D CB 0.449 41.371 40.800 0.204 0.000 1.121 105 D HN 0.328 nan 8.370 nan 0.000 0.487 106 K N 0.596 121.252 120.400 0.428 0.000 2.375 106 K HA 0.526 4.846 4.320 0.000 0.000 0.249 106 K C -0.945 175.669 176.600 0.022 0.000 0.942 106 K CA -0.921 55.537 56.287 0.285 0.000 0.806 106 K CB 2.824 35.428 32.500 0.172 0.000 1.227 106 K HN -0.039 nan 8.250 nan 0.000 0.430 107 L N 2.345 123.410 121.223 -0.264 0.000 2.362 107 L HA 0.582 4.922 4.340 0.000 0.000 0.275 107 L C -1.265 175.573 176.870 -0.053 0.000 0.998 107 L CA -0.459 54.143 54.840 -0.397 0.000 0.820 107 L CB 1.285 42.736 42.059 -1.015 0.000 1.270 107 L HN 0.592 nan 8.230 nan 0.000 0.415 108 I N 6.728 127.305 120.570 0.011 0.000 2.410 108 I HA 0.424 4.594 4.170 0.000 0.000 0.286 108 I C -0.467 175.713 176.117 0.104 0.000 1.009 108 I CA -0.595 60.758 61.300 0.088 0.000 1.111 108 I CB 1.476 39.489 38.000 0.023 0.000 1.262 108 I HN 0.607 nan 8.210 nan 0.000 0.443 109 I N 2.304 122.944 120.570 0.117 0.000 2.441 109 I HA 0.599 4.769 4.170 0.000 0.000 0.295 109 I C -0.124 176.087 176.117 0.158 0.000 0.994 109 I CA -0.311 61.078 61.300 0.147 0.000 1.144 109 I CB 2.108 40.195 38.000 0.145 0.000 1.314 109 I HN 0.436 nan 8.210 nan 0.000 0.445 110 S N 6.523 122.339 115.700 0.194 0.000 2.112 110 S HA 0.466 4.936 4.470 0.000 0.000 0.151 110 S C -1.546 173.181 174.600 0.211 0.000 1.723 110 S CA -1.096 57.218 58.200 0.190 0.000 1.263 110 S CB 0.413 63.738 63.200 0.207 0.000 1.194 110 S HN 0.728 nan 8.310 nan 0.000 0.419 111 P HA 0.220 nan 4.420 nan 0.000 0.236 111 P C 1.224 178.650 177.300 0.210 0.000 1.177 111 P CA 0.956 64.213 63.100 0.261 0.000 0.773 111 P CB -0.223 31.729 31.700 0.420 0.000 0.878 112 G N 0.771 109.679 108.800 0.180 0.000 2.550 112 G HA2 -0.033 3.927 3.960 0.000 0.000 0.277 112 G HA3 -0.033 3.927 3.960 0.000 0.000 0.277 112 G C -0.054 174.934 174.900 0.147 0.000 1.190 112 G CA 0.177 45.371 45.100 0.157 0.000 0.971 112 G HN 0.682 nan 8.290 nan 0.000 0.559 113 A N -1.875 121.031 122.820 0.142 0.000 2.552 113 A HA 1.070 5.390 4.320 0.000 0.000 0.288 113 A C -0.205 177.461 177.584 0.135 0.000 1.193 113 A CA 0.550 52.666 52.037 0.133 0.000 0.713 113 A CB 1.488 20.559 19.000 0.117 0.000 1.305 113 A HN 2.463 nan 8.150 nan 0.000 0.424 114 V N -3.653 116.340 119.914 0.133 0.000 2.971 114 V HA 0.713 4.833 4.120 0.000 0.000 0.309 114 V C -3.228 172.944 176.094 0.129 0.000 1.130 114 V CA -2.561 59.816 62.300 0.129 0.000 0.964 114 V CB 1.434 33.326 31.823 0.115 0.000 1.029 114 V HN 0.616 nan 8.190 nan 0.000 0.427 115 P HA 0.147 nan 4.420 nan 0.000 0.265 115 P C -0.856 176.519 177.300 0.126 0.000 1.187 115 P CA 0.340 63.505 63.100 0.109 0.000 0.766 115 P CB 0.097 31.822 31.700 0.042 0.000 0.820 116 F N 3.051 123.022 119.950 0.036 0.000 2.399 116 F HA 0.235 4.762 4.527 0.000 0.000 0.342 116 F C 0.514 176.336 175.800 0.036 0.000 1.106 116 F CA 0.091 58.114 58.000 0.037 0.000 1.196 116 F CB 0.763 39.781 39.000 0.031 0.000 1.163 116 F HN 0.289 nan 8.300 nan 0.000 0.547 117 E N 5.682 125.486 120.200 -0.659 0.000 2.256 117 E HA 0.369 4.719 4.350 0.000 0.000 0.267 117 E C -1.239 175.113 176.600 -0.413 0.000 0.892 117 E CA -0.969 55.236 56.400 -0.325 0.000 0.775 117 E CB 2.382 31.955 29.700 -0.212 0.000 1.207 117 E HN 0.550 nan 8.360 nan 0.000 0.420 118 L N 1.906 123.109 121.223 -0.034 0.000 2.281 118 L HA 0.194 4.534 4.340 0.000 0.000 0.285 118 L C 0.223 177.118 176.870 0.042 0.000 1.074 118 L CA -0.400 54.479 54.840 0.064 0.000 0.817 118 L CB 0.313 42.449 42.059 0.128 0.000 1.168 118 L HN 0.509 nan 8.230 nan 0.000 0.434 119 D N 4.994 125.401 120.400 0.010 0.000 2.713 119 D HA 0.276 4.916 4.640 0.000 0.000 0.229 119 D C -0.187 176.135 176.300 0.037 0.000 1.136 119 D CA -0.196 53.815 54.000 0.017 0.000 1.010 119 D CB -0.086 40.713 40.800 -0.001 0.000 1.084 119 D HN 0.374 nan 8.370 nan 0.000 0.495 120 I N -2.330 118.271 120.570 0.052 0.000 2.797 120 I HA 0.684 4.854 4.170 0.000 0.000 0.307 120 I C -2.392 173.762 176.117 0.062 0.000 1.033 120 I CA -2.808 58.498 61.300 0.011 0.000 1.071 120 I CB 1.935 39.871 38.000 -0.107 0.000 1.255 120 I HN -0.140 nan 8.210 nan 0.000 0.445 121 P HA 0.055 nan 4.420 nan 0.000 0.265 121 P C 0.700 178.087 177.300 0.145 0.000 1.193 121 P CA 1.063 64.205 63.100 0.070 0.000 0.765 121 P CB 0.857 32.579 31.700 0.036 0.000 0.823 122 G N 3.503 112.397 108.800 0.157 0.000 2.175 122 G HA2 -0.313 3.647 3.960 0.000 0.000 0.244 122 G HA3 -0.313 3.647 3.960 0.000 0.000 0.244 122 G C 0.900 175.944 174.900 0.239 0.000 0.982 122 G CA 0.489 45.713 45.100 0.206 0.000 0.641 122 G HN 0.677 nan 8.290 nan 0.000 0.527 123 K N 0.679 121.242 120.400 0.272 0.000 2.520 123 K HA 0.036 4.356 4.320 0.000 0.000 0.197 123 K C 1.172 177.780 176.600 0.013 0.000 1.043 123 K CA 1.938 58.335 56.287 0.183 0.000 0.944 123 K CB -0.216 32.393 32.500 0.182 0.000 0.770 123 K HN 0.408 nan 8.250 nan 0.000 0.480 124 D N 0.315 120.726 120.400 0.019 0.000 2.395 124 D HA 0.120 4.760 4.640 0.000 0.000 0.213 124 D C 0.046 176.339 176.300 -0.011 0.000 1.110 124 D CA -0.343 53.660 54.000 0.005 0.000 0.835 124 D CB 0.080 40.893 40.800 0.021 0.000 0.965 124 D HN 0.099 nan 8.370 nan 0.000 0.505 125 L N 1.128 122.324 121.223 -0.045 0.000 2.452 125 L HA 0.152 4.492 4.340 0.000 0.000 0.267 125 L C 0.738 177.580 176.870 -0.047 0.000 1.188 125 L CA -0.258 54.555 54.840 -0.046 0.000 0.821 125 L CB 0.501 42.522 42.059 -0.065 0.000 1.102 125 L HN -0.029 nan 8.230 nan 0.000 0.470 126 D N 1.211 121.602 120.400 -0.015 0.000 2.368 126 D HA 0.021 4.661 4.640 0.000 0.000 0.240 126 D C 0.289 176.571 176.300 -0.030 0.000 1.169 126 D CA 0.221 54.232 54.000 0.018 0.000 0.906 126 D CB 0.321 41.137 40.800 0.027 0.000 1.187 126 D HN 0.572 nan 8.370 nan 0.000 0.435 127 N N -0.433 118.274 118.700 0.012 0.000 2.758 127 N HA -0.189 4.551 4.740 0.000 0.000 0.248 127 N C -0.827 174.516 175.510 -0.279 0.000 1.076 127 N CA 0.062 52.984 53.050 -0.214 0.000 0.696 127 N CB -1.138 37.198 38.487 -0.251 0.000 0.979 127 N HN 0.344 nan 8.380 nan 0.000 0.550 128 I N 1.319 121.852 120.570 -0.061 0.000 2.405 128 I HA 0.302 4.472 4.170 0.000 0.000 0.280 128 I C -0.312 175.891 176.117 0.144 0.000 1.027 128 I CA -0.722 60.500 61.300 -0.130 0.000 1.161 128 I CB 0.301 38.101 38.000 -0.334 0.000 1.300 128 I HN -0.027 nan 8.210 nan 0.000 0.463 129 Y N 5.319 125.453 120.300 -0.276 0.000 2.458 129 Y HA 0.593 5.143 4.550 0.000 0.000 0.322 129 Y C 0.166 175.582 175.900 -0.806 0.000 1.259 129 Y CA -1.136 56.604 58.100 -0.600 0.000 1.302 129 Y CB 0.980 39.211 38.460 -0.381 0.000 1.314 129 Y HN 0.236 nan 8.280 nan 0.000 0.509 130 L N 1.095 121.471 121.223 -1.413 0.000 2.256 130 L HA 0.511 4.851 4.340 0.000 0.000 0.261 130 L C -0.488 175.878 176.870 -0.840 0.000 1.022 130 L CA -1.193 53.066 54.840 -0.968 0.000 0.828 130 L CB 1.504 43.025 42.059 -0.897 0.000 1.374 130 L HN 0.635 nan 8.230 nan 0.000 0.436 131 M N 2.176 121.570 119.600 -0.342 0.000 1.998 131 M HA 0.492 4.972 4.480 0.000 0.000 0.289 131 M C -1.075 175.260 176.300 0.059 0.000 0.886 131 M CA -0.216 55.038 55.300 -0.076 0.000 0.853 131 M CB 0.434 33.051 32.600 0.029 0.000 1.462 131 M HN 0.594 nan 8.290 nan 0.000 0.375 132 R N 3.120 123.719 120.500 0.164 0.000 2.536 132 R HA 0.674 5.014 4.340 0.000 0.000 0.269 132 R C -0.465 176.008 176.300 0.289 0.000 1.113 132 R CA 0.341 56.578 56.100 0.229 0.000 0.948 132 R CB 1.703 32.118 30.300 0.192 0.000 1.237 132 R HN 0.829 nan 8.270 nan 0.000 0.441 133 G N 2.488 111.445 108.800 0.260 0.000 2.855 133 G HA2 -0.298 3.662 3.960 0.000 0.000 0.352 133 G HA3 -0.298 3.662 3.960 0.000 0.000 0.352 133 G C 0.152 174.903 174.900 -0.250 0.000 1.415 133 G CA 0.180 45.344 45.100 0.106 0.000 0.871 133 G HN 0.757 nan 8.290 nan 0.000 0.543 134 R N -0.387 119.508 120.500 -1.008 0.000 2.081 134 R HA -0.103 4.237 4.340 0.000 0.000 0.235 134 R C 2.809 178.725 176.300 -0.641 0.000 1.131 134 R CA 2.303 57.541 56.100 -1.436 0.000 0.960 134 R CB -0.276 28.995 30.300 -1.714 0.000 0.856 134 R HN 0.613 nan 8.270 nan 0.000 0.436 135 Q N -0.813 118.705 119.800 -0.470 0.000 2.079 135 Q HA -0.191 4.149 4.340 0.000 0.000 0.200 135 Q C 1.930 177.738 176.000 -0.321 0.000 0.974 135 Q CA 1.526 57.085 55.803 -0.408 0.000 0.840 135 Q CB -0.412 28.031 28.738 -0.491 0.000 0.898 135 Q HN 0.501 nan 8.270 nan 0.000 0.430 136 W N 1.124 122.315 121.300 -0.183 0.000 2.363 136 W HA -0.147 4.513 4.660 0.000 0.000 0.296 136 W C 2.510 179.018 176.519 -0.018 0.000 1.212 136 W CA 0.861 58.132 57.345 -0.124 0.000 1.260 136 W CB -0.162 29.256 29.460 -0.070 0.000 1.131 136 W HN 0.180 nan 8.180 nan 0.000 0.530 137 A N 0.518 123.468 122.820 0.217 0.000 1.883 137 A HA -0.229 4.091 4.320 0.000 0.000 0.217 137 A C 1.790 179.591 177.584 0.361 0.000 1.186 137 A CA 1.897 54.109 52.037 0.292 0.000 0.624 137 A CB -0.983 18.133 19.000 0.193 0.000 0.822 137 A HN 0.306 nan 8.150 nan 0.000 0.444 138 I N -0.658 120.001 120.570 0.149 0.000 2.179 138 I HA -0.271 3.899 4.170 0.000 0.000 0.242 138 I C 2.504 178.729 176.117 0.181 0.000 1.088 138 I CA 1.658 63.064 61.300 0.177 0.000 1.357 138 I CB -0.367 37.630 38.000 -0.005 0.000 1.051 138 I HN 0.298 nan 8.210 nan 0.000 0.409 139 K N 0.281 120.758 120.400 0.130 0.000 2.063 139 K HA -0.192 4.128 4.320 0.000 0.000 0.208 139 K C 2.088 178.937 176.600 0.414 0.000 1.048 139 K CA 1.196 57.595 56.287 0.186 0.000 0.928 139 K CB -0.239 32.250 32.500 -0.018 0.000 0.713 139 K HN 0.120 nan 8.250 nan 0.000 0.442 140 L N 1.827 123.330 121.223 0.466 0.000 2.046 140 L HA -0.164 4.176 4.340 0.000 0.000 0.208 140 L C 2.229 179.311 176.870 0.353 0.000 1.077 140 L CA 1.725 56.901 54.840 0.560 0.000 0.747 140 L CB -0.693 41.669 42.059 0.506 0.000 0.896 140 L HN 0.053 nan 8.230 nan 0.000 0.432 141 K N -0.490 120.021 120.400 0.186 0.000 2.057 141 K HA -0.147 4.173 4.320 0.000 0.000 0.207 141 K C 1.973 178.584 176.600 0.019 0.000 1.049 141 K CA 1.131 57.396 56.287 -0.036 0.000 0.931 141 K CB -0.056 32.376 32.500 -0.114 0.000 0.714 141 K HN 0.383 nan 8.250 nan 0.000 0.440 142 Q N 0.566 120.436 119.800 0.116 0.000 2.170 142 Q HA -0.099 4.241 4.340 0.000 0.000 0.203 142 Q C 1.855 177.935 176.000 0.133 0.000 0.976 142 Q CA 0.982 56.849 55.803 0.106 0.000 0.858 142 Q CB -0.090 28.722 28.738 0.123 0.000 0.907 142 Q HN 0.192 nan 8.270 nan 0.000 0.433 143 K N 0.357 120.893 120.400 0.226 0.000 2.211 143 K HA -0.065 4.255 4.320 0.000 0.000 0.203 143 K C 2.157 178.922 176.600 0.275 0.000 1.050 143 K CA 1.551 57.992 56.287 0.256 0.000 0.945 143 K CB -0.468 32.229 32.500 0.329 0.000 0.732 143 K HN 0.467 nan 8.250 nan 0.000 0.451 144 T N -0.818 113.821 114.554 0.141 0.000 2.867 144 T HA -0.080 4.270 4.350 0.000 0.000 0.268 144 T C 1.855 176.552 174.700 -0.005 0.000 1.057 144 T CA 1.321 63.391 62.100 -0.051 0.000 1.136 144 T CB -0.456 68.192 68.868 -0.367 0.000 0.874 144 T HN 0.050 nan 8.240 nan 0.000 0.466 145 V N -1.576 118.341 119.914 0.005 0.000 3.647 145 V HA 0.290 4.410 4.120 0.000 0.000 0.279 145 V C 0.496 176.609 176.094 0.032 0.000 1.314 145 V CA -0.490 61.815 62.300 0.007 0.000 1.125 145 V CB -0.588 31.230 31.823 -0.009 0.000 0.907 145 V HN 0.233 nan 8.190 nan 0.000 0.434 146 D N 3.208 123.642 120.400 0.056 0.000 2.417 146 D HA 0.151 4.791 4.640 0.000 0.000 0.250 146 D C -1.054 175.270 176.300 0.040 0.000 1.166 146 D CA -1.793 52.237 54.000 0.050 0.000 0.881 146 D CB 1.928 42.764 40.800 0.061 0.000 1.164 146 D HN 0.233 nan 8.370 nan 0.000 0.467 147 P HA -0.077 nan 4.420 nan 0.000 0.231 147 P C 0.278 177.590 177.300 0.021 0.000 1.158 147 P CA 0.821 63.934 63.100 0.023 0.000 0.763 147 P CB 0.444 32.155 31.700 0.018 0.000 0.805 148 E N -0.749 119.463 120.200 0.020 0.000 2.498 148 E HA 0.129 4.479 4.350 0.000 0.000 0.203 148 E C 0.027 176.631 176.600 0.006 0.000 1.013 148 E CA -0.096 56.311 56.400 0.011 0.000 0.927 148 E CB 0.890 30.595 29.700 0.007 0.000 1.012 148 E HN 0.074 nan 8.360 nan 0.000 0.482 149 V N 2.503 122.426 119.914 0.015 0.000 2.432 149 V HA 0.139 4.259 4.120 0.000 0.000 0.275 149 V C 0.658 176.766 176.094 0.023 0.000 1.043 149 V CA -0.122 62.181 62.300 0.006 0.000 0.925 149 V CB 1.235 33.071 31.823 0.021 0.000 0.985 149 V HN 0.216 nan 8.190 nan 0.000 0.466 150 N N 2.907 121.613 118.700 0.010 0.000 2.486 150 N HA 0.159 4.899 4.740 0.000 0.000 0.242 150 N C -0.127 175.394 175.510 0.018 0.000 1.083 150 N CA 0.053 53.115 53.050 0.020 0.000 0.844 150 N CB 0.727 39.223 38.487 0.015 0.000 1.527 150 N HN 0.574 nan 8.380 nan 0.000 0.462 151 N N 1.196 119.896 118.700 -0.000 0.000 2.269 151 N HA 0.355 5.095 4.740 0.000 0.000 0.304 151 N C -1.177 174.305 175.510 -0.048 0.000 1.072 151 N CA -0.325 52.722 53.050 -0.005 0.000 0.802 151 N CB 3.429 41.922 38.487 0.010 0.000 1.348 151 N HN -0.120 nan 8.380 nan 0.000 0.484 152 V N 0.051 119.921 119.914 -0.073 0.000 2.686 152 V HA 0.548 4.668 4.120 0.000 0.000 0.306 152 V C -1.306 174.711 176.094 -0.129 0.000 1.065 152 V CA -0.510 61.693 62.300 -0.162 0.000 0.894 152 V CB 1.777 33.400 31.823 -0.333 0.000 1.004 152 V HN 0.334 nan 8.190 nan 0.000 0.424 153 V N 6.644 126.482 119.914 -0.128 0.000 2.417 153 V HA 0.604 4.724 4.120 0.000 0.000 0.291 153 V C 0.077 176.103 176.094 -0.113 0.000 1.024 153 V CA -0.158 62.078 62.300 -0.107 0.000 0.861 153 V CB 1.651 33.435 31.823 -0.065 0.000 0.985 153 V HN 1.157 nan 8.190 nan 0.000 0.436 154 V N 6.300 126.155 119.914 -0.098 0.000 2.435 154 V HA 0.641 4.761 4.120 0.000 0.000 0.290 154 V C -0.398 175.669 176.094 -0.044 0.000 1.030 154 V CA -0.367 61.890 62.300 -0.071 0.000 0.881 154 V CB 1.474 33.272 31.823 -0.043 0.000 0.983 154 V HN 0.710 nan 8.190 nan 0.000 0.445 155 I N 6.555 127.118 120.570 -0.013 0.000 2.312 155 I HA 0.784 4.954 4.170 0.000 0.000 0.290 155 I C 0.653 176.784 176.117 0.022 0.000 1.008 155 I CA 0.069 61.373 61.300 0.006 0.000 1.226 155 I CB 1.017 39.045 38.000 0.047 0.000 1.371 155 I HN 1.155 nan 8.210 nan 0.000 0.468 156 G N 3.639 112.448 108.800 0.014 0.000 3.326 156 G HA2 -0.096 3.864 3.960 0.000 0.000 0.681 156 G HA3 -0.096 3.864 3.960 0.000 0.000 0.681 156 G C -0.101 174.818 174.900 0.032 0.000 1.255 156 G CA -0.294 44.824 45.100 0.030 0.000 0.976 156 G HN 0.730 nan 8.290 nan 0.000 0.563 157 S N 1.114 116.836 115.700 0.036 0.000 2.573 157 S HA 0.597 5.067 4.470 0.000 0.000 0.244 157 S C 1.285 175.937 174.600 0.087 0.000 0.984 157 S CA 0.665 58.891 58.200 0.044 0.000 1.001 157 S CB 0.699 63.913 63.200 0.023 0.000 0.788 157 S HN 1.756 nan 8.310 nan 0.000 0.456 158 G N 0.508 109.384 108.800 0.127 0.000 2.510 158 G HA2 0.355 4.315 3.960 0.000 0.000 0.280 158 G HA3 0.355 4.315 3.960 0.000 0.000 0.280 158 G C 0.307 175.316 174.900 0.181 0.000 1.386 158 G CA -0.788 44.452 45.100 0.233 0.000 1.047 158 G HN 0.210 nan 8.290 nan 0.000 0.527 159 Y N -0.295 119.968 120.300 -0.061 0.000 2.030 159 Y HA -0.276 4.274 4.550 0.000 0.000 0.272 159 Y C 2.787 178.649 175.900 -0.063 0.000 1.185 159 Y CA 2.332 60.304 58.100 -0.213 0.000 1.120 159 Y CB -0.177 38.098 38.460 -0.309 0.000 0.955 159 Y HN 0.279 nan 8.280 nan 0.000 0.495 160 I N -1.072 119.634 120.570 0.227 0.000 2.202 160 I HA -0.247 3.923 4.170 0.000 0.000 0.242 160 I C 2.660 178.830 176.117 0.088 0.000 1.091 160 I CA 1.307 62.696 61.300 0.147 0.000 1.368 160 I CB -1.089 37.001 38.000 0.150 0.000 1.058 160 I HN 0.352 nan 8.210 nan 0.000 0.410 161 G N 1.474 110.324 108.800 0.084 0.000 2.442 161 G HA2 -0.195 3.765 3.960 0.000 0.000 0.219 161 G HA3 -0.195 3.765 3.960 0.000 0.000 0.219 161 G C 1.590 176.520 174.900 0.051 0.000 1.141 161 G CA 0.512 45.648 45.100 0.060 0.000 0.763 161 G HN 0.188 nan 8.290 nan 0.000 0.554 162 I N 0.928 121.522 120.570 0.041 0.000 2.286 162 I HA -0.039 4.131 4.170 0.000 0.000 0.245 162 I C 2.549 178.659 176.117 -0.011 0.000 1.104 162 I CA 0.792 62.109 61.300 0.027 0.000 1.397 162 I CB -1.161 36.850 38.000 0.019 0.000 1.072 162 I HN 0.325 nan 8.210 nan 0.000 0.417 163 E N 1.103 121.272 120.200 -0.051 0.000 2.085 163 E HA -0.210 4.141 4.350 0.000 0.000 0.194 163 E C 2.314 178.910 176.600 -0.007 0.000 0.994 163 E CA 1.514 57.865 56.400 -0.082 0.000 0.801 163 E CB -0.051 29.600 29.700 -0.081 0.000 0.743 163 E HN 0.477 nan 8.360 nan 0.000 0.453 164 A N 1.482 124.344 122.820 0.070 0.000 1.873 164 A HA -0.073 4.247 4.320 0.000 0.000 0.215 164 A C 2.408 180.131 177.584 0.232 0.000 1.186 164 A CA 1.598 53.745 52.037 0.183 0.000 0.616 164 A CB -0.607 18.495 19.000 0.170 0.000 0.823 164 A HN 0.291 nan 8.150 nan 0.000 0.442 165 A N -0.279 122.621 122.820 0.135 0.000 1.883 165 A HA -0.230 4.090 4.320 0.000 0.000 0.217 165 A C 2.064 179.741 177.584 0.155 0.000 1.186 165 A CA 1.945 54.068 52.037 0.144 0.000 0.624 165 A CB -0.614 18.452 19.000 0.111 0.000 0.822 165 A HN 0.677 nan 8.150 nan 0.000 0.444 166 E N -0.286 119.935 120.200 0.035 0.000 2.077 166 E HA -0.113 4.237 4.350 0.000 0.000 0.193 166 E C 2.184 178.697 176.600 -0.145 0.000 0.989 166 E CA 1.010 57.301 56.400 -0.183 0.000 0.800 166 E CB -0.264 29.121 29.700 -0.524 0.000 0.746 166 E HN 0.533 nan 8.360 nan 0.000 0.452 167 A N 0.440 123.196 122.820 -0.107 0.000 1.865 167 A HA -0.171 4.150 4.320 0.000 0.000 0.217 167 A C 1.925 179.395 177.584 -0.190 0.000 1.191 167 A CA 1.466 53.395 52.037 -0.180 0.000 0.623 167 A CB -0.985 17.887 19.000 -0.213 0.000 0.826 167 A HN 0.365 nan 8.150 nan 0.000 0.444 168 F N -0.037 119.904 119.950 -0.014 0.000 2.325 168 F HA 0.035 4.562 4.527 0.000 0.000 0.299 168 F C 2.692 178.509 175.800 0.028 0.000 1.090 168 F CA 0.741 58.742 58.000 0.002 0.000 1.392 168 F CB -0.244 38.757 39.000 0.001 0.000 1.053 168 F HN 0.267 nan 8.300 nan 0.000 0.521 169 A N 0.380 123.330 122.820 0.217 0.000 1.855 169 A HA -0.184 4.136 4.320 0.000 0.000 0.215 169 A C 2.189 179.871 177.584 0.164 0.000 1.191 169 A CA 1.485 53.646 52.037 0.207 0.000 0.613 169 A CB -0.552 18.642 19.000 0.323 0.000 0.829 169 A HN 0.290 nan 8.150 nan 0.000 0.442 170 K N -0.094 120.384 120.400 0.129 0.000 2.209 170 K HA -0.010 4.310 4.320 0.000 0.000 0.204 170 K C 1.951 178.557 176.600 0.011 0.000 1.048 170 K CA 0.898 57.228 56.287 0.072 0.000 0.940 170 K CB -0.277 32.217 32.500 -0.009 0.000 0.729 170 K HN 0.440 nan 8.250 nan 0.000 0.451 171 A N 0.515 123.321 122.820 -0.024 0.000 2.172 171 A HA 0.061 4.381 4.320 0.000 0.000 0.216 171 A C 1.555 179.145 177.584 0.010 0.000 1.154 171 A CA 1.258 53.265 52.037 -0.051 0.000 0.701 171 A CB -0.357 18.563 19.000 -0.133 0.000 0.789 171 A HN 0.450 nan 8.150 nan 0.000 0.465 172 G N -1.749 107.079 108.800 0.047 0.000 2.184 172 G HA2 -0.175 3.785 3.960 0.000 0.000 0.206 172 G HA3 -0.175 3.785 3.960 0.000 0.000 0.206 172 G C 0.192 175.134 174.900 0.070 0.000 0.995 172 G CA 0.296 45.426 45.100 0.051 0.000 0.651 172 G HN 0.514 nan 8.290 nan 0.000 0.511 173 K N 0.449 120.912 120.400 0.105 0.000 2.098 173 K HA 0.658 4.978 4.320 0.000 0.000 0.244 173 K C 0.392 177.045 176.600 0.088 0.000 1.014 173 K CA -0.317 56.034 56.287 0.108 0.000 0.917 173 K CB 0.637 33.239 32.500 0.170 0.000 1.072 173 K HN 0.098 nan 8.250 nan 0.000 0.477 174 K N 1.137 121.574 120.400 0.061 0.000 2.267 174 K HA 0.277 4.597 4.320 0.000 0.000 0.282 174 K C -1.006 175.616 176.600 0.036 0.000 1.078 174 K CA -0.459 55.856 56.287 0.046 0.000 0.903 174 K CB 0.966 33.487 32.500 0.035 0.000 1.111 174 K HN 0.165 nan 8.250 nan 0.000 0.475 175 V N 2.515 122.454 119.914 0.042 0.000 2.547 175 V HA 0.358 4.478 4.120 0.000 0.000 0.299 175 V C 0.058 176.144 176.094 -0.013 0.000 1.040 175 V CA -0.586 61.727 62.300 0.021 0.000 0.913 175 V CB 1.964 33.830 31.823 0.071 0.000 0.992 175 V HN 0.707 nan 8.190 nan 0.000 0.449 176 T N 3.064 117.579 114.554 -0.065 0.000 2.861 176 T HA 0.540 4.891 4.350 0.000 0.000 0.287 176 T C -0.752 173.860 174.700 -0.147 0.000 1.003 176 T CA -0.367 61.652 62.100 -0.134 0.000 0.977 176 T CB 1.816 70.527 68.868 -0.263 0.000 0.996 176 T HN 0.337 nan 8.240 nan 0.000 0.448 177 V N 4.670 124.504 119.914 -0.134 0.000 2.347 177 V HA 0.496 4.616 4.120 0.000 0.000 0.280 177 V C -0.224 175.780 176.094 -0.149 0.000 1.021 177 V CA -0.665 61.575 62.300 -0.102 0.000 0.847 177 V CB 0.962 32.760 31.823 -0.041 0.000 0.990 177 V HN 0.757 nan 8.190 nan 0.000 0.444 178 I N 4.542 125.019 120.570 -0.154 0.000 2.412 178 I HA 0.623 4.793 4.170 0.000 0.000 0.296 178 I C -0.679 175.399 176.117 -0.065 0.000 0.987 178 I CA -0.100 61.110 61.300 -0.149 0.000 1.180 178 I CB 1.872 39.767 38.000 -0.174 0.000 1.340 178 I HN 0.548 nan 8.210 nan 0.000 0.455 179 D N 3.754 124.129 120.400 -0.041 0.000 2.706 179 D HA 0.276 4.916 4.640 0.000 0.000 0.225 179 D C 0.274 176.566 176.300 -0.014 0.000 1.241 179 D CA -0.509 53.480 54.000 -0.019 0.000 0.784 179 D CB 1.667 42.459 40.800 -0.013 0.000 1.521 179 D HN 0.312 nan 8.370 nan 0.000 0.461 180 I N 1.115 121.678 120.570 -0.013 0.000 2.361 180 I HA -0.036 4.134 4.170 0.000 0.000 0.251 180 I C 1.334 177.441 176.117 -0.016 0.000 1.133 180 I CA 0.582 61.874 61.300 -0.013 0.000 1.413 180 I CB -0.615 37.374 38.000 -0.019 0.000 1.073 180 I HN 0.271 nan 8.210 nan 0.000 0.424 181 L N 2.353 123.565 121.223 -0.019 0.000 2.499 181 L HA -0.058 4.282 4.340 0.000 0.000 0.281 181 L C 1.014 177.875 176.870 -0.016 0.000 1.234 181 L CA 0.396 55.224 54.840 -0.020 0.000 0.839 181 L CB 0.014 42.062 42.059 -0.019 0.000 1.104 181 L HN 0.386 nan 8.230 nan 0.000 0.500 182 D N -0.432 119.957 120.400 -0.017 0.000 2.349 182 D HA 0.062 4.702 4.640 0.000 0.000 0.214 182 D C 0.337 176.627 176.300 -0.016 0.000 1.063 182 D CA 0.144 54.136 54.000 -0.014 0.000 0.847 182 D CB 0.322 41.114 40.800 -0.013 0.000 0.933 182 D HN 0.328 nan 8.370 nan 0.000 0.513 183 R N 0.898 121.387 120.500 -0.017 0.000 2.621 183 R HA 0.410 4.750 4.340 0.000 0.000 0.292 183 R C -2.655 173.636 176.300 -0.014 0.000 0.969 183 R CA -2.020 54.068 56.100 -0.020 0.000 0.887 183 R CB 2.164 32.449 30.300 -0.024 0.000 1.180 183 R HN 0.034 nan 8.270 nan 0.000 0.450 184 P HA -0.018 nan 4.420 nan 0.000 0.268 184 P C 0.250 177.552 177.300 0.003 0.000 1.208 184 P CA 0.097 63.198 63.100 0.000 0.000 0.777 184 P CB 0.820 32.516 31.700 -0.006 0.000 0.875 185 L N 0.225 121.481 121.223 0.054 0.000 4.137 185 L HA -0.275 4.065 4.340 0.000 0.000 0.421 185 L C 1.854 178.781 176.870 0.095 0.000 1.162 185 L CA 0.710 55.624 54.840 0.123 0.000 0.978 185 L CB -2.203 39.844 42.059 -0.020 0.000 1.957 185 L HN 0.660 nan 8.230 nan 0.000 0.978 186 G N -0.602 108.211 108.800 0.022 0.000 2.479 186 G HA2 -0.087 3.873 3.960 0.000 0.000 0.220 186 G HA3 -0.087 3.873 3.960 0.000 0.000 0.220 186 G C 1.262 176.103 174.900 -0.099 0.000 1.115 186 G CA 0.852 45.929 45.100 -0.038 0.000 0.757 186 G HN 0.329 nan 8.290 nan 0.000 0.560 187 V N -0.695 119.129 119.914 -0.151 0.000 2.809 187 V HA -0.071 4.049 4.120 0.000 0.000 0.256 187 V C 2.021 177.749 176.094 -0.610 0.000 1.080 187 V CA 1.229 63.279 62.300 -0.416 0.000 1.102 187 V CB -0.540 30.955 31.823 -0.548 0.000 0.705 187 V HN 0.503 nan 8.190 nan 0.000 0.475 188 Y N -1.969 118.287 120.300 -0.074 0.000 2.539 188 Y HA 0.431 4.981 4.550 0.000 0.000 0.284 188 Y C 0.608 176.368 175.900 -0.232 0.000 1.134 188 Y CA -0.352 57.696 58.100 -0.088 0.000 1.251 188 Y CB 0.346 38.807 38.460 0.001 0.000 1.260 188 Y HN 0.068 nan 8.280 nan 0.000 0.528 189 L N -0.089 121.035 121.223 -0.164 0.000 2.301 189 L HA 0.396 4.736 4.340 0.000 0.000 0.264 189 L C -0.673 176.110 176.870 -0.144 0.000 1.016 189 L CA -1.106 53.548 54.840 -0.310 0.000 0.821 189 L CB 1.304 43.077 42.059 -0.477 0.000 1.346 189 L HN -0.070 nan 8.230 nan 0.000 0.429 190 D N -0.271 120.102 120.400 -0.045 0.000 2.432 190 D HA 0.246 4.886 4.640 0.000 0.000 0.258 190 D C 0.767 177.147 176.300 0.132 0.000 1.146 190 D CA -0.447 53.598 54.000 0.075 0.000 1.015 190 D CB 1.013 41.895 40.800 0.136 0.000 1.107 190 D HN 0.384 nan 8.370 nan 0.000 0.529 191 K N 0.423 120.867 120.400 0.073 0.000 2.103 191 K HA -0.155 4.165 4.320 0.000 0.000 0.207 191 K C 1.404 178.019 176.600 0.026 0.000 1.048 191 K CA 1.206 57.513 56.287 0.033 0.000 0.930 191 K CB 0.169 32.678 32.500 0.015 0.000 0.716 191 K HN 0.412 nan 8.250 nan 0.000 0.444 192 E N -0.351 119.873 120.200 0.039 0.000 2.472 192 E HA -0.173 4.177 4.350 0.000 0.000 0.200 192 E C 1.217 177.672 176.600 -0.243 0.000 1.046 192 E CA 0.955 57.314 56.400 -0.068 0.000 0.871 192 E CB -0.144 29.499 29.700 -0.096 0.000 0.806 192 E HN 0.371 nan 8.360 nan 0.000 0.533 193 F N 1.621 121.475 119.950 -0.160 0.000 2.453 193 F HA 0.034 4.561 4.527 0.000 0.000 0.284 193 F C 2.650 178.243 175.800 -0.344 0.000 1.065 193 F CA 1.256 59.054 58.000 -0.337 0.000 1.411 193 F CB -0.371 38.433 39.000 -0.327 0.000 1.131 193 F HN 0.023 nan 8.300 nan 0.000 0.582 194 T N -2.914 111.615 114.554 -0.041 0.000 3.055 194 T HA -0.078 4.272 4.350 0.000 0.000 0.265 194 T C 1.274 175.907 174.700 -0.111 0.000 1.111 194 T CA 1.097 63.132 62.100 -0.107 0.000 1.118 194 T CB -0.344 68.478 68.868 -0.077 0.000 0.909 194 T HN 0.009 nan 8.240 nan 0.000 0.501 195 D N 1.501 121.842 120.400 -0.099 0.000 2.097 195 D HA -0.034 4.606 4.640 0.000 0.000 0.197 195 D C 2.299 178.514 176.300 -0.141 0.000 0.984 195 D CA 0.716 54.661 54.000 -0.091 0.000 0.826 195 D CB -0.460 40.305 40.800 -0.058 0.000 0.973 195 D HN 0.297 nan 8.370 nan 0.000 0.460 196 V N 1.206 120.981 119.914 -0.233 0.000 2.343 196 V HA -0.194 3.926 4.120 0.000 0.000 0.247 196 V C 2.616 178.470 176.094 -0.400 0.000 1.051 196 V CA 1.098 63.186 62.300 -0.354 0.000 1.036 196 V CB -0.437 30.989 31.823 -0.661 0.000 0.654 196 V HN 0.217 nan 8.190 nan 0.000 0.451 197 L N -0.366 120.632 121.223 -0.375 0.000 2.141 197 L HA -0.147 4.193 4.340 0.000 0.000 0.209 197 L C 2.567 179.356 176.870 -0.135 0.000 1.094 197 L CA 1.704 56.392 54.840 -0.253 0.000 0.763 197 L CB -0.999 40.942 42.059 -0.197 0.000 0.908 197 L HN 0.375 nan 8.230 nan 0.000 0.437 198 T N -0.726 113.758 114.554 -0.117 0.000 2.821 198 T HA -0.167 4.183 4.350 0.000 0.000 0.267 198 T C 1.737 176.389 174.700 -0.080 0.000 1.046 198 T CA 1.224 63.279 62.100 -0.076 0.000 1.139 198 T CB -0.066 68.766 68.868 -0.061 0.000 0.871 198 T HN 0.391 nan 8.240 nan 0.000 0.454 199 E N 0.504 120.649 120.200 -0.091 0.000 2.072 199 E HA -0.120 4.230 4.350 0.000 0.000 0.190 199 E C 2.293 178.841 176.600 -0.086 0.000 0.982 199 E CA 0.849 57.205 56.400 -0.073 0.000 0.803 199 E CB -0.033 29.634 29.700 -0.055 0.000 0.755 199 E HN 0.375 nan 8.360 nan 0.000 0.453 200 E N 0.922 121.062 120.200 -0.099 0.000 2.077 200 E HA -0.164 4.186 4.350 0.000 0.000 0.193 200 E C 1.923 178.378 176.600 -0.241 0.000 0.989 200 E CA 1.286 57.634 56.400 -0.086 0.000 0.800 200 E CB -0.042 29.675 29.700 0.029 0.000 0.746 200 E HN 0.167 nan 8.360 nan 0.000 0.452 201 M N -0.009 119.482 119.600 -0.182 0.000 2.117 201 M HA -0.165 4.315 4.480 0.000 0.000 0.262 201 M C 2.139 178.308 176.300 -0.218 0.000 1.065 201 M CA 1.768 56.934 55.300 -0.224 0.000 1.114 201 M CB -0.233 32.354 32.600 -0.022 0.000 1.361 201 M HN 0.156 nan 8.290 nan 0.000 0.408 202 E N 0.110 120.230 120.200 -0.133 0.000 2.106 202 E HA -0.142 4.208 4.350 0.000 0.000 0.192 202 E C 1.989 178.521 176.600 -0.114 0.000 0.984 202 E CA 1.123 57.465 56.400 -0.096 0.000 0.806 202 E CB -0.136 29.528 29.700 -0.060 0.000 0.750 202 E HN 0.503 nan 8.360 nan 0.000 0.458 203 A N 1.315 124.052 122.820 -0.137 0.000 2.019 203 A HA -0.152 4.168 4.320 0.000 0.000 0.219 203 A C 1.333 178.813 177.584 -0.173 0.000 1.164 203 A CA 1.207 53.170 52.037 -0.124 0.000 0.644 203 A CB -0.361 18.577 19.000 -0.104 0.000 0.805 203 A HN 0.141 nan 8.150 nan 0.000 0.449 204 N N 0.020 118.535 118.700 -0.309 0.000 2.389 204 N HA 0.101 4.841 4.740 0.000 0.000 0.237 204 N C 0.234 175.650 175.510 -0.156 0.000 1.148 204 N CA 0.174 53.025 53.050 -0.333 0.000 0.854 204 N CB 0.004 37.951 38.487 -0.901 0.000 1.115 204 N HN 0.437 nan 8.380 nan 0.000 0.492 205 N N 0.293 118.932 118.700 -0.101 0.000 2.714 205 N HA -0.192 4.548 4.740 0.000 0.000 0.250 205 N C -1.135 174.366 175.510 -0.014 0.000 1.117 205 N CA 0.567 53.593 53.050 -0.039 0.000 0.719 205 N CB -1.220 37.259 38.487 -0.013 0.000 1.081 205 N HN 0.359 nan 8.380 nan 0.000 0.557 206 I N -0.015 120.538 120.570 -0.028 0.000 2.428 206 I HA 0.193 4.363 4.170 0.000 0.000 0.296 206 I C 0.711 176.820 176.117 -0.013 0.000 0.985 206 I CA -0.474 60.828 61.300 0.004 0.000 1.260 206 I CB 1.582 39.603 38.000 0.034 0.000 1.389 206 I HN -0.039 nan 8.210 nan 0.000 0.484 207 T N 6.454 120.999 114.554 -0.016 0.000 2.767 207 T HA 0.417 4.767 4.350 0.000 0.000 0.288 207 T C 0.028 174.699 174.700 -0.047 0.000 0.963 207 T CA -0.327 61.760 62.100 -0.022 0.000 1.019 207 T CB 0.626 69.489 68.868 -0.007 0.000 0.923 207 T HN 0.175 nan 8.240 nan 0.000 0.468 208 I N 3.645 124.195 120.570 -0.034 0.000 2.287 208 I HA 0.323 4.493 4.170 0.000 0.000 0.290 208 I C 0.652 176.744 176.117 -0.041 0.000 1.069 208 I CA -0.769 60.507 61.300 -0.040 0.000 1.237 208 I CB 0.229 38.213 38.000 -0.026 0.000 1.418 208 I HN 0.657 nan 8.210 nan 0.000 0.481 209 A N 5.910 128.679 122.820 -0.084 0.000 3.016 209 A HA 0.477 4.797 4.320 0.000 0.000 0.303 209 A C 0.824 178.385 177.584 -0.038 0.000 1.507 209 A CA -0.474 51.526 52.037 -0.061 0.000 1.196 209 A CB -0.448 18.430 19.000 -0.202 0.000 1.169 209 A HN 0.705 nan 8.150 nan 0.000 0.544 210 T N -2.062 112.484 114.554 -0.014 0.000 2.847 210 T HA 0.557 4.907 4.350 0.000 0.000 0.279 210 T C 1.215 175.917 174.700 0.003 0.000 0.984 210 T CA 0.221 62.315 62.100 -0.010 0.000 0.988 210 T CB 1.282 70.143 68.868 -0.012 0.000 1.040 210 T HN 1.899 nan 8.240 nan 0.000 0.528 211 G N 0.205 109.004 108.800 -0.001 0.000 2.168 211 G HA2 -0.216 3.744 3.960 0.000 0.000 0.257 211 G HA3 -0.216 3.744 3.960 0.000 0.000 0.257 211 G C -0.235 174.673 174.900 0.013 0.000 0.997 211 G CA 0.382 45.484 45.100 0.003 0.000 0.708 211 G HN 0.925 nan 8.290 nan 0.000 0.520 212 E N 0.125 120.335 120.200 0.017 0.000 2.199 212 E HA 0.496 4.846 4.350 0.000 0.000 0.269 212 E C -0.488 176.122 176.600 0.018 0.000 0.899 212 E CA -0.517 55.903 56.400 0.033 0.000 0.772 212 E CB 1.322 31.069 29.700 0.078 0.000 1.155 212 E HN 0.102 nan 8.360 nan 0.000 0.408 213 T N 2.022 116.585 114.554 0.014 0.000 2.728 213 T HA 0.176 4.526 4.350 0.000 0.000 0.296 213 T C 0.037 174.733 174.700 -0.005 0.000 0.940 213 T CA -0.546 61.554 62.100 0.000 0.000 1.013 213 T CB 0.626 69.492 68.868 -0.005 0.000 0.912 213 T HN 0.117 nan 8.240 nan 0.000 0.484 214 V N 4.374 124.274 119.914 -0.023 0.000 2.479 214 V HA 0.076 4.196 4.120 0.000 0.000 0.281 214 V C 1.352 177.390 176.094 -0.092 0.000 1.031 214 V CA 0.184 62.447 62.300 -0.062 0.000 1.038 214 V CB 0.891 32.650 31.823 -0.105 0.000 0.981 214 V HN 0.859 nan 8.190 nan 0.000 0.478 215 E N 3.488 123.633 120.200 -0.092 0.000 2.075 215 E HA 0.145 4.495 4.350 0.000 0.000 0.190 215 E C 0.926 177.446 176.600 -0.134 0.000 0.969 215 E CA 0.636 56.984 56.400 -0.087 0.000 0.815 215 E CB 0.342 30.011 29.700 -0.052 0.000 0.776 215 E HN 0.593 nan 8.360 nan 0.000 0.457 216 R N -0.880 119.507 120.500 -0.189 0.000 2.687 216 R HA 0.128 4.468 4.340 0.000 0.000 0.265 216 R C -1.830 174.342 176.300 -0.214 0.000 1.048 216 R CA -0.491 55.498 56.100 -0.184 0.000 0.884 216 R CB 0.125 30.385 30.300 -0.066 0.000 1.258 216 R HN -0.011 nan 8.270 nan 0.000 0.469 217 Y N 1.221 121.531 120.300 0.017 0.000 2.330 217 Y HA 0.420 4.970 4.550 0.000 0.000 0.336 217 Y C 0.248 176.155 175.900 0.011 0.000 1.036 217 Y CA -0.445 57.664 58.100 0.014 0.000 1.125 217 Y CB 1.698 40.163 38.460 0.009 0.000 1.194 217 Y HN 0.371 nan 8.280 nan 0.000 0.469 218 E N 1.171 121.469 120.200 0.163 0.000 2.221 218 E HA 0.805 5.155 4.350 0.000 0.000 0.268 218 E C -0.402 176.244 176.600 0.076 0.000 0.933 218 E CA -0.952 55.503 56.400 0.092 0.000 0.809 218 E CB 2.348 32.081 29.700 0.055 0.000 1.190 218 E HN 0.856 nan 8.360 nan 0.000 0.406 219 G N 1.315 110.144 108.800 0.049 0.000 2.347 219 G HA2 0.128 4.088 3.960 0.000 0.000 0.303 219 G HA3 0.128 4.088 3.960 0.000 0.000 0.303 219 G C -1.959 172.954 174.900 0.022 0.000 1.481 219 G CA -0.948 44.169 45.100 0.030 0.000 0.914 219 G HN 0.461 nan 8.290 nan 0.000 0.638 220 D N -0.123 120.285 120.400 0.013 0.000 2.473 220 D HA 0.560 5.200 4.640 0.000 0.000 0.226 220 D C 1.286 177.590 176.300 0.008 0.000 1.089 220 D CA 1.302 55.309 54.000 0.011 0.000 0.883 220 D CB 0.496 41.301 40.800 0.009 0.000 1.029 220 D HN 1.704 nan 8.370 nan 0.000 0.517 221 G N 4.683 113.488 108.800 0.009 0.000 3.329 221 G HA2 -0.302 3.658 3.960 0.000 0.000 0.220 221 G HA3 -0.302 3.658 3.960 0.000 0.000 0.220 221 G C 0.272 175.173 174.900 0.001 0.000 1.358 221 G CA 0.448 45.551 45.100 0.007 0.000 0.856 221 G HN 0.698 nan 8.290 nan 0.000 0.551 222 R N 0.021 120.519 120.500 -0.004 0.000 2.732 222 R HA 0.803 5.143 4.340 0.000 0.000 0.278 222 R C 0.078 176.365 176.300 -0.022 0.000 0.976 222 R CA -0.509 55.580 56.100 -0.017 0.000 0.963 222 R CB 2.456 32.745 30.300 -0.018 0.000 1.150 222 R HN 0.608 nan 8.270 nan 0.000 0.478 223 V N 1.988 121.874 119.914 -0.048 0.000 2.694 223 V HA -0.080 4.040 4.120 0.000 0.000 0.306 223 V C 0.104 176.188 176.094 -0.017 0.000 1.054 223 V CA 0.941 63.218 62.300 -0.037 0.000 1.161 223 V CB 0.855 32.614 31.823 -0.106 0.000 0.916 223 V HN 0.938 nan 8.190 nan 0.000 0.490 224 Q N 3.545 123.354 119.800 0.016 0.000 2.342 224 Q HA 0.342 4.682 4.340 0.000 0.000 0.261 224 Q C -0.079 175.942 176.000 0.036 0.000 0.841 224 Q CA -0.029 55.784 55.803 0.017 0.000 0.969 224 Q CB 0.963 29.710 28.738 0.015 0.000 1.136 224 Q HN 0.650 nan 8.270 nan 0.000 0.528 225 K N 0.422 120.860 120.400 0.064 0.000 2.501 225 K HA 0.438 4.758 4.320 0.000 0.000 0.252 225 K C -1.741 174.935 176.600 0.127 0.000 0.934 225 K CA -0.366 55.968 56.287 0.079 0.000 0.797 225 K CB 2.621 35.152 32.500 0.051 0.000 1.270 225 K HN -0.204 nan 8.250 nan 0.000 0.431 226 V N 3.946 123.950 119.914 0.151 0.000 2.370 226 V HA 0.477 4.597 4.120 0.000 0.000 0.283 226 V C -0.902 175.270 176.094 0.131 0.000 1.023 226 V CA -0.814 61.581 62.300 0.158 0.000 0.857 226 V CB 1.513 33.438 31.823 0.171 0.000 0.985 226 V HN 0.542 nan 8.190 nan 0.000 0.443 227 V N 6.039 125.980 119.914 0.045 0.000 2.495 227 V HA 0.797 4.917 4.120 0.000 0.000 0.298 227 V C 0.279 176.379 176.094 0.010 0.000 1.031 227 V CA 0.204 62.517 62.300 0.023 0.000 0.871 227 V CB 2.218 34.034 31.823 -0.012 0.000 0.988 227 V HN 1.048 nan 8.190 nan 0.000 0.432 228 T N 2.113 116.695 114.554 0.047 0.000 2.922 228 T HA 0.373 4.724 4.350 0.000 0.000 0.281 228 T C 0.906 175.613 174.700 0.011 0.000 1.005 228 T CA 0.171 62.300 62.100 0.048 0.000 0.982 228 T CB 1.429 70.379 68.868 0.138 0.000 1.158 228 T HN 0.773 nan 8.240 nan 0.000 0.566 229 D N 0.007 120.414 120.400 0.011 0.000 2.219 229 D HA -0.106 4.534 4.640 0.000 0.000 0.205 229 D C 1.170 177.468 176.300 -0.004 0.000 0.970 229 D CA 1.145 55.144 54.000 -0.001 0.000 0.851 229 D CB -0.131 40.669 40.800 0.000 0.000 0.943 229 D HN 0.730 nan 8.370 nan 0.000 0.488 230 K N -0.901 119.503 120.400 0.008 0.000 2.374 230 K HA 0.218 4.538 4.320 0.000 0.000 0.202 230 K C 0.232 176.803 176.600 -0.049 0.000 1.040 230 K CA -0.393 55.890 56.287 -0.007 0.000 1.085 230 K CB 0.737 33.246 32.500 0.016 0.000 0.873 230 K HN -0.033 nan 8.250 nan 0.000 0.539 231 N N -0.051 118.595 118.700 -0.091 0.000 3.322 231 N HA 0.307 5.047 4.740 0.000 0.000 0.233 231 N C -2.101 173.197 175.510 -0.353 0.000 1.399 231 N CA -0.375 52.508 53.050 -0.279 0.000 0.894 231 N CB 1.954 40.146 38.487 -0.493 0.000 1.440 231 N HN 0.010 nan 8.380 nan 0.000 0.503 232 A N 1.269 123.818 122.820 -0.452 0.000 2.355 232 A HA 0.755 5.075 4.320 0.000 0.000 0.317 232 A C -1.819 175.501 177.584 -0.441 0.000 1.094 232 A CA -0.297 51.572 52.037 -0.281 0.000 0.764 232 A CB 0.674 19.588 19.000 -0.143 0.000 1.230 232 A HN 0.486 nan 8.150 nan 0.000 0.448 233 Y N 0.958 121.256 120.300 -0.002 0.000 2.376 233 Y HA 0.304 4.854 4.550 0.000 0.000 0.340 233 Y C 0.078 175.979 175.900 0.003 0.000 0.965 233 Y CA -0.713 57.386 58.100 -0.001 0.000 1.078 233 Y CB 1.816 40.276 38.460 -0.001 0.000 1.193 233 Y HN 0.644 nan 8.280 nan 0.000 0.452 234 D N 2.249 122.738 120.400 0.148 0.000 2.345 234 D HA 0.529 5.170 4.640 0.000 0.000 0.247 234 D C -0.688 175.652 176.300 0.068 0.000 1.108 234 D CA 0.326 54.375 54.000 0.081 0.000 0.894 234 D CB 1.494 42.324 40.800 0.051 0.000 1.203 234 D HN 0.637 nan 8.370 nan 0.000 0.430 235 A N 2.109 124.951 122.820 0.037 0.000 2.466 235 A HA 0.257 4.577 4.320 0.000 0.000 0.284 235 A C -0.150 177.416 177.584 -0.030 0.000 1.049 235 A CA -0.684 51.354 52.037 0.001 0.000 0.760 235 A CB 1.219 20.229 19.000 0.018 0.000 1.274 235 A HN 0.373 nan 8.150 nan 0.000 0.412 236 D N 1.170 121.535 120.400 -0.060 0.000 2.366 236 D HA 0.183 4.823 4.640 0.000 0.000 0.205 236 D C 0.123 176.337 176.300 -0.144 0.000 1.022 236 D CA 0.845 54.799 54.000 -0.077 0.000 0.868 236 D CB 0.709 41.475 40.800 -0.058 0.000 0.953 236 D HN 0.417 nan 8.370 nan 0.000 0.514 237 L N 0.714 121.821 121.223 -0.194 0.000 2.472 237 L HA 0.353 4.693 4.340 0.000 0.000 0.260 237 L C -1.581 175.124 176.870 -0.276 0.000 0.963 237 L CA -0.680 53.969 54.840 -0.318 0.000 0.829 237 L CB 2.953 44.749 42.059 -0.439 0.000 1.348 237 L HN -0.369 nan 8.230 nan 0.000 0.408 238 V N 3.680 123.424 119.914 -0.283 0.000 2.604 238 V HA 0.502 4.622 4.120 0.000 0.000 0.305 238 V C -0.463 175.500 176.094 -0.217 0.000 1.043 238 V CA -0.621 61.565 62.300 -0.190 0.000 0.888 238 V CB 2.305 34.063 31.823 -0.109 0.000 0.995 238 V HN 0.417 nan 8.190 nan 0.000 0.429 239 V N 5.186 124.993 119.914 -0.178 0.000 2.378 239 V HA 0.393 4.513 4.120 0.000 0.000 0.288 239 V C -0.263 175.784 176.094 -0.079 0.000 1.016 239 V CA -0.547 61.666 62.300 -0.145 0.000 0.840 239 V CB 1.986 33.727 31.823 -0.138 0.000 0.994 239 V HN 0.627 nan 8.190 nan 0.000 0.431 240 V N 4.658 124.526 119.914 -0.077 0.000 2.348 240 V HA 0.648 4.768 4.120 0.000 0.000 0.270 240 V C 0.602 176.692 176.094 -0.007 0.000 1.037 240 V CA -0.135 62.160 62.300 -0.008 0.000 0.872 240 V CB 1.166 32.999 31.823 0.016 0.000 1.002 240 V HN 0.951 nan 8.190 nan 0.000 0.464 241 A N 4.241 127.079 122.820 0.031 0.000 3.258 241 A HA 0.580 4.900 4.320 0.000 0.000 0.318 241 A C 0.407 178.036 177.584 0.075 0.000 0.990 241 A CA -0.109 51.959 52.037 0.051 0.000 0.885 241 A CB 1.080 20.108 19.000 0.046 0.000 1.090 241 A HN 0.558 nan 8.150 nan 0.000 0.479 242 V N -0.150 119.827 119.914 0.106 0.000 3.085 242 V HA 0.474 4.594 4.120 0.000 0.000 0.245 242 V C 1.251 177.385 176.094 0.066 0.000 1.114 242 V CA 1.716 64.076 62.300 0.101 0.000 1.108 242 V CB 0.761 32.688 31.823 0.174 0.000 0.798 242 V HN 1.004 nan 8.190 nan 0.000 0.471 243 G N -1.370 107.501 108.800 0.117 0.000 2.428 243 G HA2 0.453 4.413 3.960 0.000 0.000 0.304 243 G HA3 0.453 4.413 3.960 0.000 0.000 0.304 243 G C -2.137 172.853 174.900 0.150 0.000 1.303 243 G CA 0.030 45.169 45.100 0.065 0.000 0.825 243 G HN -0.049 nan 8.290 nan 0.000 0.484 244 V N 0.605 120.594 119.914 0.126 0.000 2.577 244 V HA 0.603 4.723 4.120 0.000 0.000 0.303 244 V C -0.213 175.980 176.094 0.164 0.000 1.042 244 V CA -0.792 61.595 62.300 0.146 0.000 0.872 244 V CB 1.615 33.497 31.823 0.099 0.000 0.998 244 V HN 0.737 nan 8.190 nan 0.000 0.423 245 R N 5.933 126.554 120.500 0.201 0.000 2.410 245 R HA 0.432 4.772 4.340 0.000 0.000 0.288 245 R C -2.568 173.813 176.300 0.135 0.000 1.051 245 R CA -1.655 54.557 56.100 0.186 0.000 1.021 245 R CB 0.919 31.337 30.300 0.195 0.000 1.032 245 R HN 0.436 nan 8.270 nan 0.000 0.481 246 P HA -0.077 nan 4.420 nan 0.000 0.268 246 P C -0.708 176.667 177.300 0.126 0.000 1.204 246 P CA 0.133 63.294 63.100 0.102 0.000 0.768 246 P CB 0.394 32.138 31.700 0.072 0.000 0.842 247 N N 2.103 120.899 118.700 0.159 0.000 3.303 247 N HA 0.031 4.771 4.740 0.000 0.000 0.304 247 N C 0.063 175.746 175.510 0.288 0.000 1.302 247 N CA -0.097 53.093 53.050 0.233 0.000 1.213 247 N CB -0.112 38.520 38.487 0.241 0.000 1.481 247 N HN 0.352 nan 8.380 nan 0.000 0.546 248 T N -3.355 111.275 114.554 0.126 0.000 3.043 248 T HA 0.235 4.585 4.350 0.000 0.000 0.272 248 T C 1.705 176.324 174.700 -0.134 0.000 0.990 248 T CA 0.112 62.148 62.100 -0.106 0.000 0.897 248 T CB 0.373 69.168 68.868 -0.122 0.000 1.111 248 T HN 0.199 nan 8.240 nan 0.000 0.529 249 A N 2.378 125.232 122.820 0.056 0.000 1.986 249 A HA -0.075 4.245 4.320 0.000 0.000 0.220 249 A C 2.063 179.684 177.584 0.062 0.000 1.171 249 A CA 1.537 53.606 52.037 0.054 0.000 0.640 249 A CB -1.355 17.709 19.000 0.106 0.000 0.811 249 A HN 0.910 nan 8.150 nan 0.000 0.451 250 W N -0.817 120.488 121.300 0.008 0.000 2.721 250 W HA 0.130 4.790 4.660 0.000 0.000 0.245 250 W C 0.602 177.120 176.519 -0.002 0.000 1.276 250 W CA 0.472 57.819 57.345 0.002 0.000 1.342 250 W CB -0.895 28.565 29.460 0.000 0.000 1.135 250 W HN 0.276 nan 8.180 nan 0.000 0.654 251 L N 0.763 121.683 121.223 -0.504 0.000 2.693 251 L HA 0.223 4.563 4.340 0.000 0.000 0.235 251 L C 1.010 177.730 176.870 -0.250 0.000 1.127 251 L CA -0.041 54.489 54.840 -0.517 0.000 0.914 251 L CB -0.301 41.319 42.059 -0.732 0.000 1.193 251 L HN -0.333 nan 8.230 nan 0.000 0.502 252 K N 1.009 121.319 120.400 -0.150 0.000 2.416 252 K HA 0.226 4.546 4.320 0.000 0.000 0.283 252 K C 1.101 177.661 176.600 -0.067 0.000 1.037 252 K CA 0.852 57.086 56.287 -0.088 0.000 0.995 252 K CB 0.627 33.102 32.500 -0.041 0.000 0.938 252 K HN 0.244 nan 8.250 nan 0.000 0.475 253 G N 2.450 111.210 108.800 -0.066 0.000 2.268 253 G HA2 -0.312 3.648 3.960 0.000 0.000 0.240 253 G HA3 -0.312 3.648 3.960 0.000 0.000 0.240 253 G C 1.003 175.869 174.900 -0.057 0.000 1.010 253 G CA 0.622 45.692 45.100 -0.049 0.000 0.618 253 G HN 0.614 nan 8.290 nan 0.000 0.516 254 T N 0.525 115.028 114.554 -0.084 0.000 2.925 254 T HA 0.507 4.857 4.350 0.000 0.000 0.245 254 T C 1.128 175.765 174.700 -0.106 0.000 1.025 254 T CA 1.062 63.111 62.100 -0.085 0.000 1.149 254 T CB 0.192 68.996 68.868 -0.107 0.000 0.866 254 T HN 0.357 nan 8.240 nan 0.000 0.437 255 L N 0.802 121.936 121.223 -0.148 0.000 2.303 255 L HA 0.513 4.853 4.340 0.000 0.000 0.266 255 L C -0.332 176.452 176.870 -0.142 0.000 1.011 255 L CA -1.045 53.707 54.840 -0.147 0.000 0.818 255 L CB 1.887 43.839 42.059 -0.179 0.000 1.326 255 L HN 0.037 nan 8.230 nan 0.000 0.435 256 E N 1.996 122.113 120.200 -0.139 0.000 2.180 256 E HA 0.367 4.717 4.350 0.000 0.000 0.283 256 E C -1.172 175.313 176.600 -0.193 0.000 1.061 256 E CA -0.178 56.133 56.400 -0.149 0.000 0.861 256 E CB 0.822 30.435 29.700 -0.146 0.000 1.056 256 E HN 0.270 nan 8.360 nan 0.000 0.407 257 L N 3.347 124.468 121.223 -0.170 0.000 2.331 257 L HA 0.388 4.728 4.340 0.000 0.000 0.275 257 L C 0.568 177.335 176.870 -0.173 0.000 1.022 257 L CA -1.105 53.638 54.840 -0.163 0.000 0.812 257 L CB 0.964 42.968 42.059 -0.092 0.000 1.257 257 L HN 0.475 nan 8.230 nan 0.000 0.435 258 H N 2.738 121.783 119.070 -0.041 0.000 2.757 258 H HA 0.065 4.621 4.556 0.000 0.000 0.370 258 H C -1.466 173.845 175.328 -0.028 0.000 1.172 258 H CA -1.327 54.701 56.048 -0.033 0.000 1.426 258 H CB 0.867 30.609 29.762 -0.034 0.000 1.438 258 H HN 0.387 nan 8.280 nan 0.000 0.612 259 P HA -0.134 nan 4.420 nan 0.000 0.227 259 P C 0.463 177.789 177.300 0.044 0.000 1.145 259 P CA 1.164 64.296 63.100 0.052 0.000 0.769 259 P CB 0.184 31.905 31.700 0.035 0.000 0.769 260 N N -1.684 117.051 118.700 0.058 0.000 2.282 260 N HA 0.174 4.914 4.740 0.000 0.000 0.240 260 N C 1.159 176.697 175.510 0.048 0.000 1.182 260 N CA 0.008 53.081 53.050 0.037 0.000 0.874 260 N CB -0.150 38.343 38.487 0.009 0.000 1.126 260 N HN 0.139 nan 8.380 nan 0.000 0.516 261 G N -0.133 108.696 108.800 0.048 0.000 2.268 261 G HA2 -0.268 3.692 3.960 0.000 0.000 0.240 261 G HA3 -0.268 3.692 3.960 0.000 0.000 0.240 261 G C -0.264 174.657 174.900 0.034 0.000 1.010 261 G CA 0.148 45.265 45.100 0.029 0.000 0.618 261 G HN 0.305 nan 8.290 nan 0.000 0.516 262 L N 1.768 123.041 121.223 0.083 0.000 2.525 262 L HA 0.333 4.673 4.340 0.000 0.000 0.278 262 L C 1.257 178.203 176.870 0.126 0.000 1.218 262 L CA 0.247 55.157 54.840 0.117 0.000 0.878 262 L CB 0.291 42.435 42.059 0.142 0.000 1.127 262 L HN 0.295 nan 8.230 nan 0.000 0.492 263 I N 4.350 124.947 120.570 0.046 0.000 2.496 263 I HA 0.055 4.225 4.170 0.000 0.000 0.285 263 I C 0.690 176.784 176.117 -0.038 0.000 1.080 263 I CA -0.351 60.923 61.300 -0.043 0.000 1.404 263 I CB 0.179 38.144 38.000 -0.059 0.000 1.403 263 I HN 0.478 nan 8.210 nan 0.000 0.539 264 K N 5.216 125.490 120.400 -0.211 0.000 2.368 264 K HA 0.306 4.626 4.320 0.000 0.000 0.282 264 K C -0.105 176.451 176.600 -0.074 0.000 1.035 264 K CA -0.097 56.057 56.287 -0.221 0.000 0.973 264 K CB 0.696 32.984 32.500 -0.354 0.000 0.957 264 K HN 0.732 nan 8.250 nan 0.000 0.474 265 T N -0.992 113.563 114.554 0.000 0.000 2.883 265 T HA 0.302 4.652 4.350 0.000 0.000 0.301 265 T C -0.790 173.924 174.700 0.022 0.000 1.158 265 T CA -1.177 60.923 62.100 -0.000 0.000 1.007 265 T CB 1.702 70.574 68.868 0.007 0.000 1.186 265 T HN 0.573 nan 8.240 nan 0.000 0.499 266 D N 0.062 120.485 120.400 0.040 0.000 2.564 266 D HA 0.323 4.963 4.640 0.000 0.000 0.273 266 D C 0.792 177.098 176.300 0.010 0.000 1.192 266 D CA -0.775 53.259 54.000 0.056 0.000 1.080 266 D CB 0.278 41.159 40.800 0.134 0.000 1.160 266 D HN 0.573 nan 8.370 nan 0.000 0.607 267 E N -1.480 118.661 120.200 -0.098 0.000 2.333 267 E HA -0.127 4.223 4.350 0.000 0.000 0.198 267 E C 0.125 176.525 176.600 -0.333 0.000 1.007 267 E CA 1.058 57.288 56.400 -0.284 0.000 0.845 267 E CB -0.514 28.886 29.700 -0.500 0.000 0.766 267 E HN 0.437 nan 8.360 nan 0.000 0.507 268 Y N -0.643 119.758 120.300 0.169 0.000 2.720 268 Y HA 0.252 4.802 4.550 0.000 0.000 0.277 268 Y C 0.402 176.482 175.900 0.300 0.000 1.144 268 Y CA -0.531 57.722 58.100 0.256 0.000 1.221 268 Y CB 0.238 38.840 38.460 0.237 0.000 1.163 268 Y HN -0.145 nan 8.280 nan 0.000 0.537 269 M N -1.353 118.406 119.600 0.266 0.000 2.835 269 M HA -0.312 4.168 4.480 0.000 0.000 0.177 269 M C -0.179 176.274 176.300 0.255 0.000 0.640 269 M CA 0.896 56.347 55.300 0.252 0.000 0.635 269 M CB -2.236 30.552 32.600 0.314 0.000 2.307 269 M HN 0.345 nan 8.290 nan 0.000 0.400 270 R N 1.131 121.692 120.500 0.101 0.000 2.491 270 R HA 0.427 4.767 4.340 0.000 0.000 0.283 270 R C 1.313 177.515 176.300 -0.163 0.000 1.072 270 R CA 0.576 56.513 56.100 -0.272 0.000 1.048 270 R CB 0.548 30.689 30.300 -0.265 0.000 0.983 270 R HN 0.456 nan 8.270 nan 0.000 0.450 271 T N -1.600 112.819 114.554 -0.224 0.000 2.833 271 T HA 0.067 4.417 4.350 0.000 0.000 0.292 271 T C 1.342 175.957 174.700 -0.141 0.000 1.031 271 T CA -0.271 61.740 62.100 -0.148 0.000 0.937 271 T CB 0.955 69.735 68.868 -0.146 0.000 1.256 271 T HN 0.548 nan 8.240 nan 0.000 0.551 272 S N -0.982 114.646 115.700 -0.120 0.000 2.507 272 S HA 0.024 4.494 4.470 0.000 0.000 0.235 272 S C 0.450 174.994 174.600 -0.094 0.000 0.988 272 S CA 0.142 58.283 58.200 -0.099 0.000 0.944 272 S CB -0.418 62.725 63.200 -0.094 0.000 0.762 272 S HN 0.675 nan 8.310 nan 0.000 0.526 273 E N 2.453 122.586 120.200 -0.111 0.000 2.156 273 E HA 0.405 4.755 4.350 0.000 0.000 0.279 273 E C -2.852 173.677 176.600 -0.119 0.000 0.965 273 E CA -2.913 53.431 56.400 -0.092 0.000 0.789 273 E CB 1.100 30.753 29.700 -0.079 0.000 1.098 273 E HN 0.100 nan 8.360 nan 0.000 0.397 274 P HA -0.092 nan 4.420 nan 0.000 0.258 274 P C -0.504 176.786 177.300 -0.016 0.000 1.172 274 P CA 0.802 63.877 63.100 -0.041 0.000 0.762 274 P CB 0.288 32.007 31.700 0.032 0.000 0.764 275 D N 0.213 120.578 120.400 -0.058 0.000 3.090 275 D HA -0.125 4.515 4.640 0.000 0.000 0.215 275 D C -0.419 175.872 176.300 -0.015 0.000 1.140 275 D CA 0.746 54.782 54.000 0.060 0.000 0.937 275 D CB -1.441 39.527 40.800 0.279 0.000 1.108 275 D HN 0.146 nan 8.370 nan 0.000 0.420 276 V N 0.734 120.520 119.914 -0.213 0.000 2.495 276 V HA 0.625 4.745 4.120 0.000 0.000 0.298 276 V C 0.062 175.987 176.094 -0.281 0.000 1.031 276 V CA -0.574 61.620 62.300 -0.176 0.000 0.871 276 V CB 1.639 33.361 31.823 -0.169 0.000 0.988 276 V HN -0.048 nan 8.190 nan 0.000 0.432 277 F N 2.165 122.073 119.950 -0.069 0.000 2.561 277 F HA 0.880 5.407 4.527 0.000 0.000 0.321 277 F C 0.334 176.119 175.800 -0.024 0.000 1.065 277 F CA -0.550 57.436 58.000 -0.024 0.000 0.934 277 F CB 2.214 41.213 39.000 -0.002 0.000 1.215 277 F HN 0.589 nan 8.300 nan 0.000 0.471 278 A N 1.535 124.453 122.820 0.163 0.000 2.475 278 A HA 0.916 5.236 4.320 0.000 0.000 0.301 278 A C -1.760 175.876 177.584 0.087 0.000 1.059 278 A CA -0.734 51.359 52.037 0.093 0.000 0.710 278 A CB 1.853 20.868 19.000 0.025 0.000 1.288 278 A HN 0.612 nan 8.150 nan 0.000 0.408 279 V N 0.135 120.096 119.914 0.079 0.000 3.216 279 V HA 0.829 4.949 4.120 0.000 0.000 0.302 279 V C 0.681 176.814 176.094 0.064 0.000 1.286 279 V CA 0.878 63.212 62.300 0.057 0.000 1.048 279 V CB 2.018 33.892 31.823 0.085 0.000 1.081 279 V HN 2.724 nan 8.190 nan 0.000 0.442 280 G N 2.853 111.678 108.800 0.042 0.000 2.527 280 G HA2 -0.167 3.793 3.960 0.000 0.000 0.227 280 G HA3 -0.167 3.793 3.960 0.000 0.000 0.227 280 G C 0.101 175.033 174.900 0.053 0.000 1.291 280 G CA 0.427 45.570 45.100 0.072 0.000 0.904 280 G HN 0.697 nan 8.290 nan 0.000 0.577 281 D N 0.708 121.153 120.400 0.075 0.000 2.309 281 D HA 0.200 4.840 4.640 0.000 0.000 0.212 281 D C 2.362 178.692 176.300 0.050 0.000 0.968 281 D CA 1.723 55.757 54.000 0.057 0.000 0.882 281 D CB -0.342 40.504 40.800 0.077 0.000 0.918 281 D HN 0.964 nan 8.370 nan 0.000 0.503 282 A N 0.076 122.934 122.820 0.063 0.000 2.327 282 A HA 0.274 4.594 4.320 0.000 0.000 0.228 282 A C 0.829 178.437 177.584 0.040 0.000 1.275 282 A CA 0.207 52.278 52.037 0.056 0.000 0.875 282 A CB -0.375 18.667 19.000 0.070 0.000 0.925 282 A HN 0.234 nan 8.150 nan 0.000 0.493 283 T N -3.559 111.009 114.554 0.023 0.000 2.887 283 T HA 0.698 5.048 4.350 0.000 0.000 0.292 283 T C -0.319 174.370 174.700 -0.018 0.000 1.087 283 T CA -0.816 61.293 62.100 0.015 0.000 1.009 283 T CB 0.971 69.836 68.868 -0.005 0.000 1.203 283 T HN 0.028 nan 8.240 nan 0.000 0.518 284 L N 0.714 121.924 121.223 -0.022 0.000 2.416 284 L HA 0.699 5.039 4.340 0.000 0.000 0.262 284 L C -0.220 176.606 176.870 -0.075 0.000 1.093 284 L CA -1.156 53.644 54.840 -0.067 0.000 0.801 284 L CB 1.253 43.261 42.059 -0.085 0.000 1.191 284 L HN 0.627 nan 8.230 nan 0.000 0.459 285 I N 0.663 121.198 120.570 -0.058 0.000 2.802 285 I HA 0.217 4.387 4.170 0.000 0.000 0.298 285 I C -0.565 175.591 176.117 0.065 0.000 1.176 285 I CA -0.848 60.426 61.300 -0.043 0.000 1.025 285 I CB 2.302 40.277 38.000 -0.042 0.000 1.243 285 I HN 0.524 nan 8.210 nan 0.000 0.424 286 K N 5.425 125.904 120.400 0.131 0.000 2.402 286 K HA -0.003 4.317 4.320 0.000 0.000 0.285 286 K C -1.514 175.203 176.600 0.195 0.000 1.054 286 K CA 0.067 56.446 56.287 0.153 0.000 1.001 286 K CB 0.278 32.876 32.500 0.163 0.000 0.946 286 K HN 0.469 nan 8.250 nan 0.000 0.473 287 Y N 5.135 125.444 120.300 0.014 0.000 2.595 287 Y HA 0.170 4.720 4.550 0.000 0.000 0.336 287 Y C 0.212 176.110 175.900 -0.003 0.000 0.996 287 Y CA -0.346 57.755 58.100 0.002 0.000 1.260 287 Y CB 0.303 38.755 38.460 -0.015 0.000 1.108 287 Y HN 0.721 nan 8.280 nan 0.000 0.509 288 N N 5.122 123.690 118.700 -0.221 0.000 2.381 288 N HA -0.083 4.657 4.740 0.000 0.000 0.182 288 N C -1.332 174.005 175.510 -0.288 0.000 1.025 288 N CA 0.588 53.520 53.050 -0.197 0.000 0.888 288 N CB -0.425 37.973 38.487 -0.148 0.000 0.965 288 N HN 0.500 nan 8.380 nan 0.000 0.438 289 P HA -0.136 nan 4.420 nan 0.000 0.216 289 P C 0.199 177.382 177.300 -0.194 0.000 1.150 289 P CA 1.378 64.239 63.100 -0.399 0.000 0.843 289 P CB 0.141 31.470 31.700 -0.619 0.000 0.787 290 A N -2.051 120.690 122.820 -0.132 0.000 2.594 290 A HA 0.191 4.511 4.320 0.000 0.000 0.292 290 A C -0.374 177.238 177.584 0.046 0.000 1.026 290 A CA -0.227 51.826 52.037 0.025 0.000 0.983 290 A CB -0.387 18.693 19.000 0.134 0.000 1.233 290 A HN -0.039 nan 8.150 nan 0.000 0.519 291 D N 0.890 121.292 120.400 0.004 0.000 2.802 291 D HA -0.135 4.505 4.640 0.000 0.000 0.229 291 D C 0.216 176.548 176.300 0.053 0.000 1.203 291 D CA 1.949 55.961 54.000 0.018 0.000 0.712 291 D CB -0.758 40.047 40.800 0.008 0.000 0.973 291 D HN 0.505 nan 8.370 nan 0.000 0.407 292 T N -0.830 113.783 114.554 0.099 0.000 2.647 292 T HA 0.427 4.777 4.350 0.000 0.000 0.295 292 T C -1.470 173.292 174.700 0.104 0.000 1.126 292 T CA -0.580 61.577 62.100 0.094 0.000 1.040 292 T CB 1.833 70.766 68.868 0.107 0.000 1.472 292 T HN 0.032 nan 8.240 nan 0.000 0.500 293 E N 0.600 120.829 120.200 0.048 0.000 2.248 293 E HA 0.692 5.042 4.350 0.000 0.000 0.267 293 E C -1.449 175.118 176.600 -0.054 0.000 0.877 293 E CA -0.771 55.640 56.400 0.019 0.000 0.759 293 E CB 2.528 32.221 29.700 -0.012 0.000 1.182 293 E HN 0.337 nan 8.360 nan 0.000 0.418 294 V N 2.011 121.868 119.914 -0.096 0.000 3.147 294 V HA 0.249 4.369 4.120 0.000 0.000 0.306 294 V C -0.564 175.425 176.094 -0.175 0.000 1.209 294 V CA -1.033 61.139 62.300 -0.214 0.000 1.023 294 V CB 2.466 34.013 31.823 -0.460 0.000 1.059 294 V HN 0.652 nan 8.190 nan 0.000 0.435 295 N N 2.564 121.157 118.700 -0.179 0.000 2.414 295 N HA 0.457 5.197 4.740 0.000 0.000 0.256 295 N C -1.316 174.120 175.510 -0.123 0.000 1.029 295 N CA -0.166 52.808 53.050 -0.126 0.000 0.948 295 N CB 0.790 39.212 38.487 -0.109 0.000 1.102 295 N HN 0.607 nan 8.380 nan 0.000 0.496 296 I N 2.894 123.415 120.570 -0.082 0.000 2.464 296 I HA 0.215 4.385 4.170 0.000 0.000 0.277 296 I C 0.153 176.245 176.117 -0.042 0.000 1.040 296 I CA -0.681 60.578 61.300 -0.068 0.000 1.153 296 I CB 1.521 39.505 38.000 -0.026 0.000 1.274 296 I HN 0.488 nan 8.210 nan 0.000 0.469 297 A N 8.515 131.309 122.820 -0.044 0.000 2.915 297 A HA 0.615 4.935 4.320 0.000 0.000 0.292 297 A C -0.286 177.270 177.584 -0.047 0.000 1.632 297 A CA 0.142 52.163 52.037 -0.027 0.000 1.337 297 A CB -0.387 18.607 19.000 -0.010 0.000 1.111 297 A HN 0.670 nan 8.150 nan 0.000 0.569 298 L N 0.765 121.959 121.223 -0.049 0.000 2.388 298 L HA 0.500 4.840 4.340 0.000 0.000 0.264 298 L C 1.475 178.281 176.870 -0.106 0.000 0.998 298 L CA -0.732 54.055 54.840 -0.087 0.000 0.817 298 L CB 1.962 43.979 42.059 -0.069 0.000 1.338 298 L HN 0.549 nan 8.230 nan 0.000 0.414 299 A N 1.014 123.705 122.820 -0.215 0.000 1.884 299 A HA -0.225 4.095 4.320 0.000 0.000 0.219 299 A C 2.150 179.582 177.584 -0.253 0.000 1.197 299 A CA 2.785 54.540 52.037 -0.470 0.000 0.637 299 A CB -1.049 17.513 19.000 -0.729 0.000 0.827 299 A HN 0.927 nan 8.150 nan 0.000 0.450 300 T N -1.623 112.849 114.554 -0.136 0.000 2.759 300 T HA -0.212 4.138 4.350 0.000 0.000 0.269 300 T C 1.677 176.404 174.700 0.044 0.000 1.042 300 T CA 1.611 63.694 62.100 -0.028 0.000 1.140 300 T CB -0.624 68.237 68.868 -0.012 0.000 0.864 300 T HN 0.443 nan 8.240 nan 0.000 0.455 301 N N 2.245 120.968 118.700 0.038 0.000 2.080 301 N HA 0.103 4.843 4.740 0.000 0.000 0.189 301 N C 2.336 177.890 175.510 0.073 0.000 1.036 301 N CA 1.629 54.728 53.050 0.082 0.000 0.846 301 N CB -0.931 37.582 38.487 0.044 0.000 1.015 301 N HN 0.604 nan 8.380 nan 0.000 0.423 302 A N 1.358 124.210 122.820 0.053 0.000 1.972 302 A HA -0.085 4.235 4.320 0.000 0.000 0.219 302 A C 2.262 179.931 177.584 0.142 0.000 1.169 302 A CA 1.059 53.151 52.037 0.091 0.000 0.635 302 A CB -0.328 18.755 19.000 0.138 0.000 0.810 302 A HN 0.222 nan 8.150 nan 0.000 0.446 303 R N -0.262 120.331 120.500 0.154 0.000 2.066 303 R HA -0.075 4.265 4.340 0.000 0.000 0.232 303 R C 2.123 178.536 176.300 0.188 0.000 1.131 303 R CA 1.655 57.864 56.100 0.182 0.000 0.955 303 R CB -0.245 30.159 30.300 0.173 0.000 0.851 303 R HN 0.491 nan 8.270 nan 0.000 0.432 304 K N 0.458 120.995 120.400 0.228 0.000 2.148 304 K HA -0.142 4.178 4.320 0.000 0.000 0.204 304 K C 2.165 179.053 176.600 0.479 0.000 1.050 304 K CA 1.181 57.691 56.287 0.371 0.000 0.942 304 K CB 0.027 32.766 32.500 0.398 0.000 0.724 304 K HN 0.261 nan 8.250 nan 0.000 0.446 305 Q N -0.103 119.831 119.800 0.223 0.000 2.123 305 Q HA -0.074 4.266 4.340 0.000 0.000 0.199 305 Q C 2.330 178.414 176.000 0.139 0.000 0.966 305 Q CA 1.296 57.115 55.803 0.027 0.000 0.845 305 Q CB -0.157 28.474 28.738 -0.178 0.000 0.907 305 Q HN 0.456 nan 8.270 nan 0.000 0.439 306 G N 1.194 110.072 108.800 0.131 0.000 2.418 306 G HA2 -0.259 3.701 3.960 0.000 0.000 0.217 306 G HA3 -0.259 3.701 3.960 0.000 0.000 0.217 306 G C 1.441 176.384 174.900 0.070 0.000 1.158 306 G CA 0.412 45.569 45.100 0.095 0.000 0.771 306 G HN 0.155 nan 8.290 nan 0.000 0.545 307 R N -0.787 119.784 120.500 0.117 0.000 2.073 307 R HA 0.002 4.342 4.340 0.000 0.000 0.234 307 R C 2.374 178.703 176.300 0.049 0.000 1.134 307 R CA 1.094 57.229 56.100 0.059 0.000 0.952 307 R CB -0.551 29.800 30.300 0.086 0.000 0.850 307 R HN 0.392 nan 8.270 nan 0.000 0.433 308 F N 0.936 120.944 119.950 0.096 0.000 2.234 308 F HA -0.107 4.420 4.527 0.000 0.000 0.299 308 F C 2.562 178.391 175.800 0.048 0.000 1.087 308 F CA 1.116 59.190 58.000 0.124 0.000 1.340 308 F CB -0.542 38.616 39.000 0.262 0.000 1.031 308 F HN 0.065 nan 8.300 nan 0.000 0.500 309 A N -0.158 122.741 122.820 0.131 0.000 1.917 309 A HA -0.197 4.123 4.320 0.000 0.000 0.219 309 A C 2.350 179.701 177.584 -0.388 0.000 1.182 309 A CA 2.211 54.195 52.037 -0.088 0.000 0.633 309 A CB -1.275 17.676 19.000 -0.080 0.000 0.819 309 A HN 0.187 nan 8.150 nan 0.000 0.448 310 V N -0.153 119.615 119.914 -0.243 0.000 2.427 310 V HA -0.241 3.879 4.120 0.000 0.000 0.248 310 V C 2.337 178.334 176.094 -0.163 0.000 1.051 310 V CA 2.250 64.405 62.300 -0.242 0.000 1.048 310 V CB -0.663 31.075 31.823 -0.142 0.000 0.666 310 V HN 0.542 nan 8.190 nan 0.000 0.456 311 K N 0.371 120.688 120.400 -0.138 0.000 2.211 311 K HA -0.101 4.219 4.320 0.000 0.000 0.203 311 K C 1.218 177.815 176.600 -0.006 0.000 1.050 311 K CA 1.493 57.715 56.287 -0.108 0.000 0.945 311 K CB -0.182 32.159 32.500 -0.265 0.000 0.732 311 K HN 0.508 nan 8.250 nan 0.000 0.451 312 N N 0.102 118.817 118.700 0.025 0.000 2.235 312 N HA 0.051 4.791 4.740 0.000 0.000 0.209 312 N C 0.721 176.307 175.510 0.125 0.000 1.122 312 N CA -0.164 52.979 53.050 0.154 0.000 0.845 312 N CB 0.370 39.084 38.487 0.379 0.000 1.004 312 N HN -0.066 nan 8.380 nan 0.000 0.499 313 L N 0.935 122.104 121.223 -0.090 0.000 1.990 313 L HA -0.212 4.128 4.340 0.000 0.000 0.213 313 L C 1.979 178.932 176.870 0.139 0.000 1.072 313 L CA 1.941 56.722 54.840 -0.097 0.000 0.755 313 L CB -0.199 41.715 42.059 -0.242 0.000 0.889 313 L HN 0.187 nan 8.230 nan 0.000 0.432 314 E N -1.122 119.135 120.200 0.095 0.000 2.042 314 E HA -0.018 4.332 4.350 0.000 0.000 0.189 314 E C 0.113 176.771 176.600 0.097 0.000 0.974 314 E CA 0.843 57.304 56.400 0.102 0.000 0.806 314 E CB 0.251 30.006 29.700 0.091 0.000 0.769 314 E HN 0.636 nan 8.360 nan 0.000 0.451 315 E N -0.247 119.999 120.200 0.077 0.000 2.331 315 E HA 0.290 4.640 4.350 0.000 0.000 0.275 315 E C -2.646 173.948 176.600 -0.009 0.000 0.895 315 E CA -2.421 53.995 56.400 0.026 0.000 0.753 315 E CB 1.817 31.524 29.700 0.012 0.000 1.216 315 E HN -0.200 nan 8.360 nan 0.000 0.434 316 P HA -0.063 nan 4.420 nan 0.000 0.258 316 P C 0.750 177.902 177.300 -0.247 0.000 1.563 316 P CA 0.086 62.904 63.100 -0.471 0.000 1.241 316 P CB 0.223 31.301 31.700 -1.037 0.000 1.811 317 V N 0.242 120.197 119.914 0.068 0.000 3.212 317 V HA 0.265 4.385 4.120 0.000 0.000 0.244 317 V C 0.540 176.813 176.094 0.299 0.000 1.151 317 V CA 0.703 63.096 62.300 0.155 0.000 1.119 317 V CB -0.241 31.636 31.823 0.090 0.000 0.838 317 V HN 0.050 nan 8.190 nan 0.000 0.470 318 K N 3.343 123.983 120.400 0.399 0.000 2.464 318 K HA 0.521 4.841 4.320 0.000 0.000 0.252 318 K C -3.000 173.921 176.600 0.535 0.000 1.000 318 K CA -1.986 54.548 56.287 0.413 0.000 0.951 318 K CB 1.581 34.246 32.500 0.276 0.000 1.183 318 K HN 0.300 nan 8.250 nan 0.000 0.445 319 P HA 0.082 nan 4.420 nan 0.000 0.275 319 P C -0.242 177.053 177.300 -0.007 0.000 1.228 319 P CA -0.515 62.519 63.100 -0.111 0.000 0.786 319 P CB 0.514 32.099 31.700 -0.193 0.000 0.927 320 F N 6.001 125.751 119.950 -0.333 0.000 2.578 320 F HA 0.074 4.601 4.527 0.000 0.000 0.381 320 F C -0.799 174.770 175.800 -0.385 0.000 1.069 320 F CA -1.606 56.039 58.000 -0.591 0.000 1.231 320 F CB 0.097 38.821 39.000 -0.460 0.000 1.086 320 F HN 0.312 nan 8.300 nan 0.000 0.564 321 P HA 0.068 nan 4.420 nan 0.000 0.225 321 P C 0.328 177.361 177.300 -0.443 0.000 1.148 321 P CA 1.304 64.080 63.100 -0.540 0.000 0.779 321 P CB -0.164 31.235 31.700 -0.503 0.000 0.780 322 G N -0.425 108.025 108.800 -0.583 0.000 2.730 322 G HA2 0.069 4.029 3.960 0.000 0.000 0.686 322 G HA3 0.069 4.029 3.960 0.000 0.000 0.686 322 G C -0.685 174.109 174.900 -0.175 0.000 1.343 322 G CA -0.440 44.574 45.100 -0.142 0.000 0.826 322 G HN 0.439 nan 8.290 nan 0.000 0.582 323 V N -2.342 117.584 119.914 0.019 0.000 3.102 323 V HA 0.895 5.015 4.120 0.000 0.000 0.312 323 V C 0.588 176.675 176.094 -0.011 0.000 1.135 323 V CA -0.526 61.788 62.300 0.025 0.000 1.022 323 V CB 1.968 33.873 31.823 0.136 0.000 1.056 323 V HN 0.813 nan 8.190 nan 0.000 0.436 324 Q N 1.426 121.208 119.800 -0.030 0.000 2.319 324 Q HA 0.428 4.768 4.340 0.000 0.000 0.209 324 Q C 1.359 177.403 176.000 0.072 0.000 0.884 324 Q CA 0.875 56.620 55.803 -0.096 0.000 0.938 324 Q CB 0.687 29.373 28.738 -0.086 0.000 1.098 324 Q HN 1.819 nan 8.270 nan 0.000 0.517 325 G N 0.685 109.568 108.800 0.138 0.000 2.256 325 G HA2 -0.253 3.707 3.960 0.000 0.000 0.272 325 G HA3 -0.253 3.707 3.960 0.000 0.000 0.272 325 G C -0.228 174.733 174.900 0.103 0.000 1.076 325 G CA 0.266 45.458 45.100 0.153 0.000 0.882 325 G HN 0.212 nan 8.290 nan 0.000 0.497 326 S N 0.055 115.798 115.700 0.072 0.000 2.562 326 S HA 0.665 5.135 4.470 0.000 0.000 0.281 326 S C 0.604 175.249 174.600 0.076 0.000 1.333 326 S CA 0.440 58.680 58.200 0.066 0.000 1.052 326 S CB 1.434 64.660 63.200 0.044 0.000 0.884 326 S HN 1.649 nan 8.310 nan 0.000 0.506 327 S N 0.699 116.466 115.700 0.112 0.000 2.579 327 S HA 0.912 5.382 4.470 0.000 0.000 0.272 327 S C -0.511 174.157 174.600 0.113 0.000 1.141 327 S CA -0.904 57.380 58.200 0.141 0.000 0.843 327 S CB 1.926 65.282 63.200 0.260 0.000 1.122 327 S HN 1.005 nan 8.310 nan 0.000 0.468 328 G N -0.245 108.575 108.800 0.033 0.000 2.718 328 G HA2 0.731 4.691 3.960 0.000 0.000 0.295 328 G HA3 0.731 4.691 3.960 0.000 0.000 0.295 328 G C -2.057 172.577 174.900 -0.443 0.000 1.421 328 G CA -0.725 44.248 45.100 -0.213 0.000 0.902 328 G HN 1.283 nan 8.290 nan 0.000 0.501 329 L N 0.164 120.850 121.223 -0.895 0.000 2.789 329 L HA 0.807 5.147 4.340 0.000 0.000 0.258 329 L C -1.051 175.347 176.870 -0.787 0.000 0.966 329 L CA -0.406 53.910 54.840 -0.872 0.000 0.916 329 L CB 1.718 43.108 42.059 -1.115 0.000 1.475 329 L HN 1.387 nan 8.230 nan 0.000 0.418 330 A N 3.079 125.641 122.820 -0.430 0.000 2.304 330 A HA 0.799 5.119 4.320 0.000 0.000 0.323 330 A C -1.279 176.220 177.584 -0.143 0.000 1.195 330 A CA -0.524 51.381 52.037 -0.221 0.000 0.826 330 A CB 1.472 20.380 19.000 -0.153 0.000 1.184 330 A HN 0.629 nan 8.150 nan 0.000 0.496 331 V N 4.461 124.403 119.914 0.047 0.000 2.313 331 V HA 0.437 4.557 4.120 0.000 0.000 0.278 331 V C 0.324 176.576 176.094 0.265 0.000 1.017 331 V CA 0.066 62.432 62.300 0.110 0.000 0.823 331 V CB -1.013 30.960 31.823 0.250 0.000 1.010 331 V HN 1.013 nan 8.190 nan 0.000 0.443 332 F N 1.933 121.905 119.950 0.036 0.000 2.797 332 F HA -0.381 4.146 4.527 0.000 0.000 0.230 332 F C 1.667 177.482 175.800 0.024 0.000 1.480 332 F CA 2.181 60.202 58.000 0.036 0.000 1.923 332 F CB -0.833 38.207 39.000 0.065 0.000 0.481 332 F HN 0.503 nan 8.300 nan 0.000 0.259 333 D N -0.876 119.671 120.400 0.245 0.000 2.340 333 D HA 0.064 4.704 4.640 0.000 0.000 0.220 333 D C -0.292 175.900 176.300 -0.179 0.000 1.039 333 D CA 0.685 54.672 54.000 -0.021 0.000 0.866 333 D CB -0.175 40.532 40.800 -0.155 0.000 0.913 333 D HN 0.199 nan 8.370 nan 0.000 0.523 334 Y N 1.027 121.375 120.300 0.080 0.000 2.320 334 Y HA 0.291 4.841 4.550 0.000 0.000 0.334 334 Y C 0.589 176.519 175.900 0.049 0.000 1.055 334 Y CA -0.492 57.644 58.100 0.059 0.000 1.143 334 Y CB 1.223 39.711 38.460 0.047 0.000 1.193 334 Y HN -0.465 nan 8.280 nan 0.000 0.477 335 K N 5.301 125.787 120.400 0.144 0.000 2.339 335 K HA 0.413 4.733 4.320 0.000 0.000 0.264 335 K C -1.245 175.422 176.600 0.111 0.000 0.986 335 K CA -0.561 55.743 56.287 0.028 0.000 0.866 335 K CB 0.959 33.443 32.500 -0.028 0.000 1.103 335 K HN 0.497 nan 8.250 nan 0.000 0.441 336 F N 0.568 120.526 119.950 0.013 0.000 2.598 336 F HA 0.894 5.421 4.527 0.000 0.000 0.327 336 F C -0.762 175.019 175.800 -0.032 0.000 1.057 336 F CA -1.219 56.777 58.000 -0.007 0.000 0.957 336 F CB 1.409 40.378 39.000 -0.051 0.000 1.278 336 F HN 0.432 nan 8.300 nan 0.000 0.484 337 A N 1.161 124.111 122.820 0.217 0.000 2.587 337 A HA 0.875 5.195 4.320 0.000 0.000 0.293 337 A C -1.199 176.459 177.584 0.122 0.000 1.087 337 A CA -0.235 51.878 52.037 0.127 0.000 0.692 337 A CB 1.382 20.400 19.000 0.029 0.000 1.291 337 A HN 1.597 nan 8.150 nan 0.000 0.407 338 S N -0.372 115.398 115.700 0.116 0.000 2.550 338 S HA 0.860 5.330 4.470 0.000 0.000 0.270 338 S C -0.721 173.905 174.600 0.044 0.000 1.145 338 S CA -0.358 57.853 58.200 0.018 0.000 0.852 338 S CB 1.704 64.894 63.200 -0.016 0.000 1.119 338 S HN 1.624 nan 8.310 nan 0.000 0.465 339 T N 0.286 114.844 114.554 0.007 0.000 2.900 339 T HA 0.743 5.093 4.350 0.000 0.000 0.303 339 T C 0.465 175.174 174.700 0.015 0.000 1.142 339 T CA 1.009 63.126 62.100 0.028 0.000 1.007 339 T CB 0.741 69.624 68.868 0.023 0.000 1.156 339 T HN 2.454 nan 8.240 nan 0.000 0.490 340 G N 2.572 111.390 108.800 0.031 0.000 2.645 340 G HA2 -0.180 3.780 3.960 0.000 0.000 0.246 340 G HA3 -0.180 3.780 3.960 0.000 0.000 0.246 340 G C -0.279 174.668 174.900 0.078 0.000 1.322 340 G CA -0.214 44.894 45.100 0.013 0.000 0.898 340 G HN 0.994 nan 8.290 nan 0.000 0.573 341 I N 2.524 123.135 120.570 0.068 0.000 2.556 341 I HA 0.245 4.415 4.170 0.000 0.000 0.284 341 I C 0.662 176.785 176.117 0.010 0.000 1.114 341 I CA -0.068 61.274 61.300 0.070 0.000 1.418 341 I CB 0.530 38.570 38.000 0.067 0.000 1.394 341 I HN 0.805 nan 8.210 nan 0.000 0.552 342 N N 4.578 123.268 118.700 -0.016 0.000 3.091 342 N HA 0.170 4.910 4.740 0.000 0.000 0.329 342 N C 0.399 175.883 175.510 -0.042 0.000 1.430 342 N CA -0.824 52.199 53.050 -0.044 0.000 0.755 342 N CB 0.469 38.906 38.487 -0.083 0.000 1.626 342 N HN 0.543 nan 8.380 nan 0.000 0.614 343 E N -0.254 119.921 120.200 -0.041 0.000 2.023 343 E HA -0.156 4.194 4.350 0.000 0.000 0.196 343 E C 1.325 177.894 176.600 -0.052 0.000 1.003 343 E CA 1.653 58.031 56.400 -0.038 0.000 0.809 343 E CB -0.137 29.547 29.700 -0.027 0.000 0.755 343 E HN 0.352 nan 8.360 nan 0.000 0.449 344 V N 1.174 121.046 119.914 -0.069 0.000 2.255 344 V HA -0.302 3.818 4.120 0.000 0.000 0.247 344 V C 2.591 178.631 176.094 -0.092 0.000 1.051 344 V CA 2.182 64.430 62.300 -0.085 0.000 1.018 344 V CB -0.514 31.242 31.823 -0.112 0.000 0.641 344 V HN 0.415 nan 8.190 nan 0.000 0.445 345 M N 0.535 120.077 119.600 -0.096 0.000 2.159 345 M HA -0.057 4.423 4.480 0.000 0.000 0.263 345 M C 1.974 178.242 176.300 -0.053 0.000 1.063 345 M CA 2.114 57.359 55.300 -0.092 0.000 1.110 345 M CB -0.734 31.826 32.600 -0.067 0.000 1.374 345 M HN 0.260 nan 8.290 nan 0.000 0.411 346 A N -0.575 122.224 122.820 -0.035 0.000 1.898 346 A HA -0.211 4.109 4.320 0.000 0.000 0.216 346 A C 2.065 179.628 177.584 -0.035 0.000 1.181 346 A CA 1.833 53.855 52.037 -0.024 0.000 0.620 346 A CB -0.744 18.241 19.000 -0.025 0.000 0.819 346 A HN 0.683 nan 8.150 nan 0.000 0.442 347 Q N -0.466 119.307 119.800 -0.045 0.000 2.020 347 Q HA -0.237 4.103 4.340 0.000 0.000 0.202 347 Q C 2.142 178.110 176.000 -0.052 0.000 0.982 347 Q CA 1.944 57.719 55.803 -0.046 0.000 0.838 347 Q CB -0.232 28.477 28.738 -0.049 0.000 0.899 347 Q HN 0.668 nan 8.270 nan 0.000 0.423 348 K N 1.023 121.382 120.400 -0.068 0.000 2.209 348 K HA -0.138 4.182 4.320 0.000 0.000 0.204 348 K C 1.382 177.939 176.600 -0.072 0.000 1.048 348 K CA 1.457 57.697 56.287 -0.080 0.000 0.940 348 K CB -0.156 32.279 32.500 -0.108 0.000 0.729 348 K HN 0.206 nan 8.250 nan 0.000 0.451 349 L N -0.635 120.553 121.223 -0.058 0.000 2.554 349 L HA 0.299 4.639 4.340 0.000 0.000 0.225 349 L C 1.029 177.884 176.870 -0.026 0.000 1.104 349 L CA 0.204 55.019 54.840 -0.040 0.000 0.866 349 L CB -0.104 41.946 42.059 -0.015 0.000 1.047 349 L HN 0.512 nan 8.230 nan 0.000 0.468 350 G N 1.556 110.340 108.800 -0.028 0.000 2.221 350 G HA2 -0.339 3.621 3.960 0.000 0.000 0.265 350 G HA3 -0.339 3.621 3.960 0.000 0.000 0.265 350 G C 0.155 175.046 174.900 -0.016 0.000 1.041 350 G CA 0.340 45.426 45.100 -0.023 0.000 0.807 350 G HN 0.362 nan 8.290 nan 0.000 0.502 351 K N 0.595 120.987 120.400 -0.013 0.000 2.240 351 K HA 0.402 4.722 4.320 0.000 0.000 0.271 351 K C 0.372 176.961 176.600 -0.018 0.000 1.018 351 K CA -0.607 55.676 56.287 -0.007 0.000 0.874 351 K CB 0.581 33.087 32.500 0.009 0.000 1.098 351 K HN 0.386 nan 8.250 nan 0.000 0.458 352 E N 2.503 122.690 120.200 -0.022 0.000 2.290 352 E HA 0.040 4.390 4.350 0.000 0.000 0.277 352 E C -0.196 176.371 176.600 -0.055 0.000 1.035 352 E CA 0.032 56.411 56.400 -0.036 0.000 0.873 352 E CB 1.086 30.767 29.700 -0.031 0.000 1.029 352 E HN 0.667 nan 8.360 nan 0.000 0.419 353 T N 0.573 115.078 114.554 -0.083 0.000 2.864 353 T HA 0.568 4.918 4.350 0.000 0.000 0.289 353 T C -0.365 174.201 174.700 -0.224 0.000 1.082 353 T CA -1.094 60.922 62.100 -0.141 0.000 1.009 353 T CB 1.980 70.783 68.868 -0.108 0.000 1.234 353 T HN 0.206 nan 8.240 nan 0.000 0.526 354 K N -0.309 119.822 120.400 -0.448 0.000 2.443 354 K HA 0.837 5.157 4.320 0.000 0.000 0.251 354 K C -1.168 175.050 176.600 -0.638 0.000 0.972 354 K CA -1.101 54.861 56.287 -0.543 0.000 0.833 354 K CB 2.467 34.533 32.500 -0.722 0.000 1.317 354 K HN 1.012 nan 8.250 nan 0.000 0.441 355 A N 0.499 123.169 122.820 -0.250 0.000 2.586 355 A HA 0.681 5.001 4.320 0.000 0.000 0.290 355 A C -1.522 176.166 177.584 0.174 0.000 1.086 355 A CA -0.721 51.333 52.037 0.027 0.000 0.665 355 A CB 1.265 20.280 19.000 0.026 0.000 1.279 355 A HN 0.444 nan 8.150 nan 0.000 0.423 356 V N -2.232 117.822 119.914 0.234 0.000 3.007 356 V HA 0.969 5.089 4.120 0.000 0.000 0.311 356 V C -0.555 175.657 176.094 0.195 0.000 1.120 356 V CA -0.499 61.912 62.300 0.186 0.000 0.980 356 V CB 1.557 33.483 31.823 0.172 0.000 1.033 356 V HN 1.030 nan 8.190 nan 0.000 0.429 357 T N 2.099 116.742 114.554 0.148 0.000 2.861 357 T HA 0.729 5.079 4.350 0.000 0.000 0.287 357 T C -0.843 173.916 174.700 0.100 0.000 1.003 357 T CA -0.472 61.721 62.100 0.155 0.000 0.977 357 T CB 1.729 70.652 68.868 0.092 0.000 0.996 357 T HN 0.786 nan 8.240 nan 0.000 0.448 358 V N 3.379 123.368 119.914 0.125 0.000 2.483 358 V HA 0.520 4.640 4.120 0.000 0.000 0.297 358 V C -0.660 175.426 176.094 -0.013 0.000 1.027 358 V CA -0.722 61.605 62.300 0.045 0.000 0.855 358 V CB 1.956 33.819 31.823 0.066 0.000 0.995 358 V HN 0.747 nan 8.190 nan 0.000 0.424 359 V N 5.774 125.594 119.914 -0.157 0.000 2.349 359 V HA 0.681 4.801 4.120 0.000 0.000 0.284 359 V C -0.261 175.648 176.094 -0.308 0.000 1.014 359 V CA -0.339 61.719 62.300 -0.403 0.000 0.826 359 V CB 1.105 32.532 31.823 -0.661 0.000 1.009 359 V HN 1.098 nan 8.190 nan 0.000 0.431 360 E N 2.079 122.142 120.200 -0.228 0.000 2.429 360 E HA 0.437 4.787 4.350 0.000 0.000 0.280 360 E C -1.837 174.724 176.600 -0.065 0.000 1.068 360 E CA -1.171 55.144 56.400 -0.141 0.000 0.837 360 E CB 1.126 30.776 29.700 -0.084 0.000 1.357 360 E HN 0.295 nan 8.360 nan 0.000 0.455 361 D N 1.304 121.675 120.400 -0.048 0.000 2.425 361 D HA 0.010 4.650 4.640 0.000 0.000 0.247 361 D C 0.185 176.493 176.300 0.013 0.000 1.147 361 D CA 0.230 54.223 54.000 -0.013 0.000 0.879 361 D CB 0.300 41.045 40.800 -0.093 0.000 1.179 361 D HN 0.550 nan 8.370 nan 0.000 0.456 362 Y N 1.443 121.734 120.300 -0.015 0.000 2.529 362 Y HA 0.302 4.852 4.550 0.000 0.000 0.290 362 Y C -0.174 175.725 175.900 -0.002 0.000 1.177 362 Y CA -0.286 57.818 58.100 0.007 0.000 1.305 362 Y CB -0.095 38.393 38.460 0.046 0.000 1.047 362 Y HN 0.143 nan 8.280 nan 0.000 0.522 363 L N 1.081 121.959 121.223 -0.576 0.000 2.341 363 L HA 0.447 4.787 4.340 0.000 0.000 0.267 363 L C -0.127 176.549 176.870 -0.324 0.000 1.009 363 L CA -1.365 53.183 54.840 -0.487 0.000 0.819 363 L CB 2.169 43.857 42.059 -0.619 0.000 1.323 363 L HN 0.026 nan 8.230 nan 0.000 0.425 364 M N 0.972 120.384 119.600 -0.313 0.000 2.250 364 M HA -0.041 4.439 4.480 0.000 0.000 0.325 364 M C 0.972 177.009 176.300 -0.438 0.000 1.084 364 M CA 0.022 55.132 55.300 -0.317 0.000 1.161 364 M CB 0.333 32.752 32.600 -0.302 0.000 1.481 364 M HN 0.585 nan 8.290 nan 0.000 0.449 365 D N 1.750 122.017 120.400 -0.222 0.000 2.133 365 D HA -0.209 4.431 4.640 0.000 0.000 0.192 365 D C 1.469 177.681 176.300 -0.147 0.000 1.001 365 D CA 2.007 55.931 54.000 -0.126 0.000 0.844 365 D CB -0.079 40.723 40.800 0.003 0.000 0.944 365 D HN 0.629 nan 8.370 nan 0.000 0.447 366 F N -0.177 119.767 119.950 -0.010 0.000 2.699 366 F HA 0.096 4.623 4.527 0.000 0.000 0.298 366 F C 0.630 176.421 175.800 -0.015 0.000 1.154 366 F CA -0.179 57.817 58.000 -0.007 0.000 1.457 366 F CB -0.787 38.215 39.000 0.004 0.000 1.106 366 F HN -0.229 nan 8.300 nan 0.000 0.585 367 N N 3.492 121.787 118.700 -0.674 0.000 2.414 367 N HA 0.159 4.899 4.740 0.000 0.000 0.256 367 N C -1.597 173.781 175.510 -0.220 0.000 1.029 367 N CA -2.655 50.138 53.050 -0.428 0.000 0.948 367 N CB 1.162 39.312 38.487 -0.561 0.000 1.102 367 N HN -0.065 nan 8.380 nan 0.000 0.496 368 P HA -0.094 nan 4.420 nan 0.000 0.222 368 P C -0.284 176.968 177.300 -0.080 0.000 1.142 368 P CA 1.034 64.094 63.100 -0.067 0.000 0.788 368 P CB 0.447 32.131 31.700 -0.026 0.000 0.767 369 D N 0.169 120.502 120.400 -0.112 0.000 2.325 369 D HA 0.012 4.652 4.640 0.000 0.000 0.225 369 D C 0.880 177.102 176.300 -0.131 0.000 1.096 369 D CA 0.170 54.114 54.000 -0.093 0.000 0.844 369 D CB -0.083 40.663 40.800 -0.090 0.000 0.925 369 D HN 0.475 nan 8.370 nan 0.000 0.513 370 K N 0.946 121.233 120.400 -0.188 0.000 2.436 370 K HA 0.174 4.494 4.320 0.000 0.000 0.275 370 K C 0.011 176.566 176.600 -0.076 0.000 0.999 370 K CA 0.059 56.199 56.287 -0.245 0.000 0.980 370 K CB 0.980 33.340 32.500 -0.235 0.000 0.919 370 K HN -0.081 nan 8.250 nan 0.000 0.484 371 Q N 1.484 121.310 119.800 0.043 0.000 2.462 371 Q HA 0.256 4.596 4.340 0.000 0.000 0.285 371 Q C -1.359 174.774 176.000 0.221 0.000 1.035 371 Q CA -1.168 54.744 55.803 0.181 0.000 0.799 371 Q CB 2.508 31.422 28.738 0.293 0.000 1.452 371 Q HN 0.474 nan 8.270 nan 0.000 0.404 372 K N 0.667 121.133 120.400 0.110 0.000 2.436 372 K HA 0.451 4.771 4.320 0.000 0.000 0.275 372 K C -0.786 175.896 176.600 0.136 0.000 0.999 372 K CA 0.147 56.408 56.287 -0.043 0.000 0.980 372 K CB 0.562 32.845 32.500 -0.361 0.000 0.919 372 K HN 0.572 nan 8.250 nan 0.000 0.484 373 A N 3.566 126.437 122.820 0.085 0.000 2.414 373 A HA 0.546 4.866 4.320 0.000 0.000 0.306 373 A C -1.652 176.073 177.584 0.236 0.000 1.054 373 A CA -0.757 51.471 52.037 0.319 0.000 0.724 373 A CB 1.022 20.167 19.000 0.243 0.000 1.267 373 A HN 0.711 nan 8.150 nan 0.000 0.418 374 W N 1.540 122.939 121.300 0.165 0.000 2.532 374 W HA 0.596 5.256 4.660 0.000 0.000 0.321 374 W C -1.427 175.275 176.519 0.304 0.000 1.037 374 W CA -0.454 56.945 57.345 0.090 0.000 1.220 374 W CB 1.971 31.310 29.460 -0.202 0.000 1.361 374 W HN 0.661 nan 8.180 nan 0.000 0.468 375 F N 3.653 123.825 119.950 0.369 0.000 2.561 375 F HA 0.421 4.948 4.527 0.000 0.000 0.313 375 F C -0.848 175.183 175.800 0.385 0.000 1.126 375 F CA -1.078 57.156 58.000 0.390 0.000 0.918 375 F CB 1.655 40.789 39.000 0.224 0.000 1.199 375 F HN 0.140 nan 8.300 nan 0.000 0.444 376 K N 6.301 126.830 120.400 0.216 0.000 2.292 376 K HA 0.648 4.968 4.320 0.000 0.000 0.257 376 K C -2.127 174.565 176.600 0.154 0.000 0.940 376 K CA -0.908 55.553 56.287 0.290 0.000 0.811 376 K CB 1.687 34.416 32.500 0.382 0.000 1.120 376 K HN 0.703 nan 8.250 nan 0.000 0.428 377 L N 5.339 126.764 121.223 0.335 0.000 2.319 377 L HA 0.417 4.757 4.340 0.000 0.000 0.281 377 L C -1.498 175.555 176.870 0.305 0.000 1.005 377 L CA -0.538 54.518 54.840 0.359 0.000 0.828 377 L CB 1.697 44.033 42.059 0.463 0.000 1.227 377 L HN 0.369 nan 8.230 nan 0.000 0.415 378 V N 6.383 126.429 119.914 0.220 0.000 2.435 378 V HA 0.524 4.644 4.120 0.000 0.000 0.290 378 V C -0.561 175.665 176.094 0.221 0.000 1.030 378 V CA -0.428 61.959 62.300 0.144 0.000 0.881 378 V CB 0.994 32.844 31.823 0.046 0.000 0.983 378 V HN 0.761 nan 8.190 nan 0.000 0.445 379 Y N 0.888 121.219 120.300 0.051 0.000 2.669 379 Y HA 0.637 5.187 4.550 0.000 0.000 0.335 379 Y C -0.380 175.539 175.900 0.032 0.000 1.116 379 Y CA -1.758 56.368 58.100 0.043 0.000 1.081 379 Y CB 0.975 39.465 38.460 0.050 0.000 1.297 379 Y HN 0.540 nan 8.280 nan 0.000 0.484 380 D N 1.734 122.235 120.400 0.169 0.000 2.351 380 D HA 0.182 4.822 4.640 0.000 0.000 0.251 380 D C -1.956 174.402 176.300 0.097 0.000 1.137 380 D CA -1.698 52.346 54.000 0.074 0.000 0.879 380 D CB 1.837 42.691 40.800 0.091 0.000 1.181 380 D HN 0.381 nan 8.370 nan 0.000 0.448 381 P HA -0.039 nan 4.420 nan 0.000 0.219 381 P C 0.658 178.012 177.300 0.090 0.000 1.150 381 P CA 0.980 64.096 63.100 0.026 0.000 0.814 381 P CB 0.438 32.121 31.700 -0.029 0.000 0.787 382 E N -1.292 118.949 120.200 0.068 0.000 2.140 382 E HA -0.041 4.309 4.350 0.000 0.000 0.191 382 E C 1.643 178.288 176.600 0.073 0.000 0.973 382 E CA 1.575 58.012 56.400 0.062 0.000 0.829 382 E CB -0.276 29.448 29.700 0.040 0.000 0.781 382 E HN 0.315 nan 8.360 nan 0.000 0.466 383 T N -2.119 112.486 114.554 0.084 0.000 3.022 383 T HA -0.033 4.317 4.350 0.000 0.000 0.250 383 T C 1.321 176.077 174.700 0.092 0.000 1.060 383 T CA 0.746 62.890 62.100 0.074 0.000 1.013 383 T CB 0.039 68.942 68.868 0.060 0.000 0.982 383 T HN 0.192 nan 8.240 nan 0.000 0.508 384 T N 0.195 114.848 114.554 0.164 0.000 4.881 384 T HA -0.326 4.024 4.350 0.000 0.000 0.318 384 T C 0.155 174.935 174.700 0.132 0.000 1.054 384 T CA 1.364 63.586 62.100 0.203 0.000 2.138 384 T CB -2.735 66.135 68.868 0.002 0.000 2.039 384 T HN 1.026 nan 8.240 nan 0.000 0.926 385 Q N 0.846 120.722 119.800 0.127 0.000 2.373 385 Q HA 0.543 4.883 4.340 0.000 0.000 0.255 385 Q C 0.351 176.431 176.000 0.133 0.000 0.980 385 Q CA -1.002 54.858 55.803 0.095 0.000 0.882 385 Q CB 0.673 29.450 28.738 0.065 0.000 1.249 385 Q HN 0.521 nan 8.270 nan 0.000 0.438 386 I N 3.767 124.402 120.570 0.109 0.000 2.533 386 I HA -0.060 4.110 4.170 0.000 0.000 0.284 386 I C 0.827 176.996 176.117 0.087 0.000 1.109 386 I CA 0.245 61.622 61.300 0.128 0.000 1.412 386 I CB 0.275 38.342 38.000 0.112 0.000 1.396 386 I HN 0.869 nan 8.210 nan 0.000 0.543 387 L N 5.193 126.473 121.223 0.095 0.000 2.672 387 L HA 0.394 4.734 4.340 0.000 0.000 0.236 387 L C 0.866 177.749 176.870 0.021 0.000 1.092 387 L CA 0.050 54.912 54.840 0.036 0.000 0.887 387 L CB 0.671 42.752 42.059 0.036 0.000 1.168 387 L HN 0.814 nan 8.230 nan 0.000 0.502 388 G N -0.282 108.549 108.800 0.052 0.000 2.328 388 G HA2 0.621 4.581 3.960 0.000 0.000 0.295 388 G HA3 0.621 4.581 3.960 0.000 0.000 0.295 388 G C -2.183 172.738 174.900 0.036 0.000 1.413 388 G CA 0.131 45.247 45.100 0.027 0.000 0.817 388 G HN 0.065 nan 8.290 nan 0.000 0.546 389 A N -0.674 122.127 122.820 -0.033 0.000 2.610 389 A HA 0.900 5.220 4.320 0.000 0.000 0.291 389 A C -1.228 176.189 177.584 -0.278 0.000 1.086 389 A CA -0.534 51.411 52.037 -0.153 0.000 0.677 389 A CB 1.858 20.753 19.000 -0.174 0.000 1.278 389 A HN 0.821 nan 8.150 nan 0.000 0.414 390 Q N -0.288 119.235 119.800 -0.462 0.000 2.305 390 Q HA 0.647 4.987 4.340 0.000 0.000 0.271 390 Q C -1.230 174.461 176.000 -0.515 0.000 1.046 390 Q CA -0.568 54.904 55.803 -0.551 0.000 0.798 390 Q CB 2.723 30.881 28.738 -0.966 0.000 1.286 390 Q HN 0.848 nan 8.270 nan 0.000 0.435 391 L N -0.880 120.191 121.223 -0.254 0.000 2.376 391 L HA 0.910 5.250 4.340 0.000 0.000 0.258 391 L C -1.014 176.023 176.870 0.279 0.000 1.013 391 L CA -0.899 54.000 54.840 0.098 0.000 0.822 391 L CB 2.334 44.462 42.059 0.115 0.000 1.388 391 L HN 0.750 nan 8.230 nan 0.000 0.413 392 M N 1.848 121.726 119.600 0.463 0.000 2.414 392 M HA 0.717 5.197 4.480 0.000 0.000 0.287 392 M C -1.644 174.930 176.300 0.456 0.000 1.181 392 M CA 0.085 55.628 55.300 0.404 0.000 0.933 392 M CB 2.036 34.860 32.600 0.373 0.000 1.732 392 M HN 1.031 nan 8.290 nan 0.000 0.486 393 S N 1.913 117.832 115.700 0.365 0.000 2.595 393 S HA 0.413 4.883 4.470 0.000 0.000 0.270 393 S C -0.402 174.271 174.600 0.123 0.000 1.145 393 S CA -0.671 57.744 58.200 0.358 0.000 0.825 393 S CB 1.941 65.240 63.200 0.165 0.000 1.107 393 S HN 0.917 nan 8.310 nan 0.000 0.461 394 K N 0.814 121.194 120.400 -0.034 0.000 2.365 394 K HA 0.189 4.509 4.320 0.000 0.000 0.199 394 K C 0.792 177.341 176.600 -0.085 0.000 1.045 394 K CA 0.940 57.100 56.287 -0.212 0.000 0.962 394 K CB -0.103 32.242 32.500 -0.258 0.000 0.759 394 K HN 0.576 nan 8.250 nan 0.000 0.469 395 A N 1.892 124.676 122.820 -0.061 0.000 2.327 395 A HA 0.084 4.404 4.320 0.000 0.000 0.283 395 A C -0.694 176.822 177.584 -0.113 0.000 1.127 395 A CA -0.547 51.430 52.037 -0.100 0.000 0.810 395 A CB 0.545 19.394 19.000 -0.251 0.000 1.066 395 A HN 0.047 nan 8.150 nan 0.000 0.492 396 D N 2.292 122.651 120.400 -0.068 0.000 2.374 396 D HA 0.288 4.928 4.640 0.000 0.000 0.240 396 D C 0.255 176.531 176.300 -0.040 0.000 1.229 396 D CA 0.173 54.148 54.000 -0.042 0.000 0.895 396 D CB 0.062 40.850 40.800 -0.020 0.000 1.046 396 D HN 0.391 nan 8.370 nan 0.000 0.498 397 L N 2.909 124.106 121.223 -0.044 0.000 2.769 397 L HA 0.087 4.427 4.340 0.000 0.000 0.240 397 L C 2.160 179.055 176.870 0.041 0.000 1.163 397 L CA -0.002 54.831 54.840 -0.012 0.000 0.962 397 L CB -0.035 41.995 42.059 -0.050 0.000 1.258 397 L HN 0.375 nan 8.230 nan 0.000 0.513 398 T N -2.438 112.132 114.554 0.027 0.000 2.881 398 T HA -0.176 4.174 4.350 0.000 0.000 0.270 398 T C 1.969 176.691 174.700 0.036 0.000 1.068 398 T CA 1.130 63.246 62.100 0.027 0.000 1.131 398 T CB -0.105 68.753 68.868 -0.016 0.000 0.871 398 T HN 0.321 nan 8.240 nan 0.000 0.479 399 A N 2.326 125.170 122.820 0.039 0.000 2.070 399 A HA -0.088 4.232 4.320 0.000 0.000 0.220 399 A C 2.372 179.983 177.584 0.044 0.000 1.159 399 A CA 1.205 53.267 52.037 0.042 0.000 0.656 399 A CB -0.775 18.257 19.000 0.053 0.000 0.800 399 A HN 0.548 nan 8.150 nan 0.000 0.453 400 N N -0.293 118.436 118.700 0.050 0.000 2.258 400 N HA -0.165 4.575 4.740 0.000 0.000 0.187 400 N C 1.433 176.986 175.510 0.071 0.000 1.012 400 N CA 1.391 54.462 53.050 0.035 0.000 0.870 400 N CB -0.273 38.257 38.487 0.071 0.000 0.977 400 N HN 0.484 nan 8.380 nan 0.000 0.434 401 I N 1.864 122.483 120.570 0.082 0.000 2.614 401 I HA -0.162 4.008 4.170 0.000 0.000 0.258 401 I C 1.346 177.499 176.117 0.060 0.000 1.189 401 I CA 0.940 62.285 61.300 0.075 0.000 1.462 401 I CB -0.273 37.755 38.000 0.046 0.000 1.092 401 I HN 0.120 nan 8.210 nan 0.000 0.442 402 N N 0.169 118.898 118.700 0.048 0.000 2.244 402 N HA -0.131 4.609 4.740 0.000 0.000 0.183 402 N C 1.955 177.498 175.510 0.055 0.000 1.016 402 N CA 0.986 54.062 53.050 0.044 0.000 0.866 402 N CB -0.223 38.288 38.487 0.039 0.000 0.980 402 N HN 0.416 nan 8.380 nan 0.000 0.430 403 A N 1.595 124.450 122.820 0.058 0.000 1.877 403 A HA -0.112 4.208 4.320 0.000 0.000 0.216 403 A C 2.039 179.691 177.584 0.113 0.000 1.186 403 A CA 0.977 53.066 52.037 0.086 0.000 0.620 403 A CB -0.467 18.551 19.000 0.030 0.000 0.822 403 A HN 0.119 nan 8.150 nan 0.000 0.443 404 I N 0.074 120.713 120.570 0.115 0.000 2.208 404 I HA -0.194 3.976 4.170 0.000 0.000 0.245 404 I C 2.762 178.928 176.117 0.082 0.000 1.097 404 I CA 1.922 63.301 61.300 0.132 0.000 1.363 404 I CB -1.416 36.679 38.000 0.158 0.000 1.051 404 I HN 0.437 nan 8.210 nan 0.000 0.413 405 S N 0.994 116.728 115.700 0.056 0.000 2.359 405 S HA -0.147 4.323 4.470 0.000 0.000 0.224 405 S C 2.111 176.723 174.600 0.020 0.000 1.035 405 S CA 1.276 59.492 58.200 0.026 0.000 1.018 405 S CB -0.195 63.017 63.200 0.020 0.000 0.876 405 S HN 0.406 nan 8.310 nan 0.000 0.448 406 L N 0.894 122.141 121.223 0.039 0.000 2.141 406 L HA 0.012 4.352 4.340 0.000 0.000 0.209 406 L C 2.981 179.878 176.870 0.046 0.000 1.094 406 L CA 1.041 55.902 54.840 0.036 0.000 0.763 406 L CB -0.799 41.291 42.059 0.051 0.000 0.908 406 L HN 0.411 nan 8.230 nan 0.000 0.437 407 A N 0.637 123.502 122.820 0.075 0.000 1.902 407 A HA -0.164 4.156 4.320 0.000 0.000 0.217 407 A C 2.221 179.835 177.584 0.050 0.000 1.181 407 A CA 1.424 53.509 52.037 0.080 0.000 0.623 407 A CB -0.562 18.511 19.000 0.121 0.000 0.818 407 A HN 0.324 nan 8.150 nan 0.000 0.443 408 I N -0.812 119.779 120.570 0.035 0.000 2.142 408 I HA -0.316 3.854 4.170 0.000 0.000 0.240 408 I C 2.809 178.913 176.117 -0.022 0.000 1.078 408 I CA 1.860 63.161 61.300 0.003 0.000 1.343 408 I CB -0.425 37.557 38.000 -0.029 0.000 1.046 408 I HN 0.506 nan 8.210 nan 0.000 0.405 409 Q N 1.081 120.863 119.800 -0.030 0.000 2.077 409 Q HA -0.243 4.097 4.340 0.000 0.000 0.206 409 Q C 2.045 178.031 176.000 -0.023 0.000 0.989 409 Q CA 2.151 57.929 55.803 -0.043 0.000 0.853 409 Q CB -0.180 28.532 28.738 -0.043 0.000 0.907 409 Q HN 0.562 nan 8.270 nan 0.000 0.418 410 A N 0.117 122.936 122.820 -0.002 0.000 2.252 410 A HA -0.011 4.309 4.320 0.000 0.000 0.207 410 A C 0.029 177.619 177.584 0.011 0.000 1.194 410 A CA 0.318 52.358 52.037 0.006 0.000 0.809 410 A CB 0.045 19.057 19.000 0.020 0.000 0.814 410 A HN 0.341 nan 8.150 nan 0.000 0.482 411 K N -0.958 119.447 120.400 0.009 0.000 3.077 411 K HA -0.189 4.131 4.320 0.000 0.000 0.264 411 K C -0.085 176.532 176.600 0.028 0.000 1.008 411 K CA 1.072 57.368 56.287 0.015 0.000 0.740 411 K CB -2.300 30.206 32.500 0.010 0.000 1.273 411 K HN 0.698 nan 8.250 nan 0.000 0.477 412 M N 0.049 119.672 119.600 0.038 0.000 2.163 412 M HA 0.126 4.606 4.480 0.000 0.000 0.305 412 M C 1.318 177.647 176.300 0.048 0.000 1.166 412 M CA 0.185 55.511 55.300 0.044 0.000 1.132 412 M CB 0.766 33.400 32.600 0.057 0.000 1.413 412 M HN 0.315 nan 8.290 nan 0.000 0.478 413 T N -2.395 112.183 114.554 0.040 0.000 2.940 413 T HA 0.482 4.833 4.350 0.000 0.000 0.288 413 T C 1.091 175.794 174.700 0.005 0.000 1.045 413 T CA -0.999 61.117 62.100 0.026 0.000 1.018 413 T CB 0.825 69.702 68.868 0.016 0.000 1.151 413 T HN 0.721 nan 8.240 nan 0.000 0.529 414 I N -1.323 119.210 120.570 -0.062 0.000 2.315 414 I HA -0.117 4.053 4.170 0.000 0.000 0.251 414 I C 2.273 178.351 176.117 -0.064 0.000 1.125 414 I CA 1.414 62.643 61.300 -0.118 0.000 1.392 414 I CB -0.494 37.298 38.000 -0.346 0.000 1.065 414 I HN 0.570 nan 8.210 nan 0.000 0.424 415 E N 1.560 121.749 120.200 -0.018 0.000 2.152 415 E HA -0.196 4.154 4.350 0.000 0.000 0.192 415 E C 1.672 178.347 176.600 0.125 0.000 0.983 415 E CA 1.337 57.779 56.400 0.070 0.000 0.818 415 E CB -0.079 29.666 29.700 0.076 0.000 0.758 415 E HN 0.595 nan 8.360 nan 0.000 0.467 416 D N 0.465 120.909 120.400 0.073 0.000 2.097 416 D HA -0.111 4.529 4.640 0.000 0.000 0.197 416 D C 2.158 178.490 176.300 0.053 0.000 0.984 416 D CA 0.607 54.651 54.000 0.072 0.000 0.826 416 D CB -0.260 40.568 40.800 0.047 0.000 0.973 416 D HN 0.217 nan 8.370 nan 0.000 0.460 417 L N 0.752 122.003 121.223 0.047 0.000 2.141 417 L HA -0.078 4.262 4.340 0.000 0.000 0.209 417 L C 2.503 179.376 176.870 0.005 0.000 1.094 417 L CA 0.701 55.580 54.840 0.066 0.000 0.763 417 L CB -0.419 41.713 42.059 0.121 0.000 0.908 417 L HN -0.031 nan 8.230 nan 0.000 0.437 418 A N -0.285 122.490 122.820 -0.075 0.000 1.940 418 A HA -0.222 4.098 4.320 0.000 0.000 0.219 418 A C 1.353 178.682 177.584 -0.426 0.000 1.176 418 A CA 1.647 53.495 52.037 -0.316 0.000 0.631 418 A CB -0.573 18.136 19.000 -0.485 0.000 0.814 418 A HN 0.509 nan 8.150 nan 0.000 0.446 419 Y N -0.982 119.368 120.300 0.083 0.000 2.720 419 Y HA 0.579 5.129 4.550 0.000 0.000 0.268 419 Y C 0.944 176.798 175.900 -0.077 0.000 1.142 419 Y CA -0.576 57.591 58.100 0.110 0.000 1.193 419 Y CB -0.256 38.263 38.460 0.098 0.000 1.176 419 Y HN 0.314 nan 8.280 nan 0.000 0.542 420 A N 0.432 123.160 122.820 -0.152 0.000 2.425 420 A HA 0.160 4.480 4.320 0.000 0.000 0.249 420 A C -0.272 176.914 177.584 -0.663 0.000 1.084 420 A CA -0.317 51.444 52.037 -0.460 0.000 0.781 420 A CB 0.053 18.582 19.000 -0.786 0.000 1.019 420 A HN 0.379 nan 8.150 nan 0.000 0.490 421 D N 1.528 121.648 120.400 -0.466 0.000 2.359 421 D HA 0.399 5.039 4.640 0.000 0.000 0.250 421 D C -1.169 174.997 176.300 -0.223 0.000 1.264 421 D CA 0.340 54.173 54.000 -0.278 0.000 0.911 421 D CB -0.339 40.392 40.800 -0.116 0.000 1.056 421 D HN 0.175 nan 8.370 nan 0.000 0.499 422 F N 4.037 124.019 119.950 0.054 0.000 2.495 422 F HA 0.322 4.849 4.527 0.000 0.000 0.327 422 F C 0.088 175.949 175.800 0.102 0.000 1.103 422 F CA -1.789 56.262 58.000 0.084 0.000 0.949 422 F CB 0.731 39.752 39.000 0.036 0.000 1.142 422 F HN 0.230 nan 8.300 nan 0.000 0.457 423 F N 2.987 123.056 119.950 0.198 0.000 2.602 423 F HA 0.350 4.877 4.527 0.000 0.000 0.367 423 F C -0.943 174.962 175.800 0.175 0.000 1.126 423 F CA -0.821 57.246 58.000 0.111 0.000 1.321 423 F CB 0.105 39.111 39.000 0.011 0.000 1.094 423 F HN 0.302 nan 8.300 nan 0.000 0.594 424 F N 4.692 124.653 119.950 0.018 0.000 2.520 424 F HA 0.551 5.078 4.527 0.000 0.000 0.322 424 F C -1.300 174.563 175.800 0.105 0.000 1.103 424 F CA -0.696 57.256 58.000 -0.081 0.000 0.926 424 F CB 1.561 40.526 39.000 -0.057 0.000 1.154 424 F HN 0.707 nan 8.300 nan 0.000 0.453 425 Q N 7.177 126.530 119.800 -0.745 0.000 2.327 425 Q HA 0.316 4.656 4.340 0.000 0.000 0.265 425 Q C -2.631 173.044 176.000 -0.541 0.000 0.993 425 Q CA -1.859 53.546 55.803 -0.663 0.000 0.885 425 Q CB 2.870 31.631 28.738 0.038 0.000 1.379 425 Q HN 0.389 nan 8.270 nan 0.000 0.408 426 P HA -0.032 nan 4.420 nan 0.000 0.222 426 P C 0.637 177.951 177.300 0.024 0.000 1.147 426 P CA 1.369 64.464 63.100 -0.009 0.000 0.790 426 P CB 0.318 32.162 31.700 0.240 0.000 0.780 427 A N -2.560 120.275 122.820 0.025 0.000 2.167 427 A HA 0.029 4.349 4.320 0.000 0.000 0.214 427 A C 1.514 178.982 177.584 -0.192 0.000 1.151 427 A CA 0.885 52.866 52.037 -0.093 0.000 0.735 427 A CB -1.185 17.720 19.000 -0.158 0.000 0.802 427 A HN 0.104 nan 8.150 nan 0.000 0.467 428 F N -0.076 119.883 119.950 0.015 0.000 2.514 428 F HA 0.198 4.725 4.527 0.000 0.000 0.281 428 F C 0.688 176.515 175.800 0.046 0.000 1.060 428 F CA 0.632 58.677 58.000 0.074 0.000 1.397 428 F CB 0.496 39.591 39.000 0.158 0.000 1.129 428 F HN 0.376 nan 8.300 nan 0.000 0.620 429 D N -1.762 118.752 120.400 0.190 0.000 2.851 429 D HA 0.237 4.877 4.640 0.000 0.000 0.339 429 D C -1.260 175.204 176.300 0.273 0.000 1.347 429 D CA -0.836 53.266 54.000 0.170 0.000 0.888 429 D CB 0.991 41.834 40.800 0.073 0.000 1.431 429 D HN -0.180 nan 8.370 nan 0.000 0.509 430 K N -0.485 120.026 120.400 0.185 0.000 2.106 430 K HA 0.442 4.763 4.320 0.000 0.000 0.246 430 K C -1.817 174.686 176.600 -0.161 0.000 0.987 430 K CA -1.910 54.424 56.287 0.078 0.000 0.904 430 K CB 1.294 33.800 32.500 0.009 0.000 1.071 430 K HN 0.084 nan 8.250 nan 0.000 0.453 431 P HA -0.161 nan 4.420 nan 0.000 0.216 431 P C -0.820 176.202 177.300 -0.462 0.000 1.150 431 P CA 1.241 63.763 63.100 -0.963 0.000 0.843 431 P CB 0.184 31.344 31.700 -0.901 0.000 0.787 432 W N 0.680 121.865 121.300 -0.191 0.000 2.362 432 W HA 0.253 4.913 4.660 0.000 0.000 0.316 432 W C 0.729 177.208 176.519 -0.066 0.000 1.024 432 W CA -0.861 56.424 57.345 -0.099 0.000 1.270 432 W CB 0.039 29.429 29.460 -0.117 0.000 1.273 432 W HN -0.136 nan 8.180 nan 0.000 0.424 433 N N 2.257 121.057 118.700 0.166 0.000 2.290 433 N HA 0.037 4.777 4.740 0.000 0.000 0.269 433 N C 1.125 176.640 175.510 0.009 0.000 1.295 433 N CA -0.149 52.946 53.050 0.075 0.000 0.932 433 N CB 0.288 38.787 38.487 0.021 0.000 1.128 433 N HN 0.558 nan 8.380 nan 0.000 0.532 434 I N -0.320 120.217 120.570 -0.055 0.000 2.113 434 I HA -0.324 3.847 4.170 0.000 0.000 0.242 434 I C 1.876 177.679 176.117 -0.523 0.000 1.064 434 I CA 1.630 62.825 61.300 -0.176 0.000 1.320 434 I CB -0.099 37.875 38.000 -0.044 0.000 1.028 434 I HN 0.488 nan 8.210 nan 0.000 0.406 435 I N 0.512 120.775 120.570 -0.513 0.000 2.163 435 I HA -0.310 3.860 4.170 0.000 0.000 0.240 435 I C 2.025 178.041 176.117 -0.168 0.000 1.081 435 I CA 1.985 62.976 61.300 -0.516 0.000 1.353 435 I CB -0.669 37.183 38.000 -0.247 0.000 1.054 435 I HN 0.305 nan 8.210 nan 0.000 0.407 436 N N 0.121 118.865 118.700 0.073 0.000 2.104 436 N HA -0.164 4.576 4.740 0.000 0.000 0.190 436 N C 1.682 177.144 175.510 -0.080 0.000 1.024 436 N CA 1.882 54.982 53.050 0.083 0.000 0.853 436 N CB -0.220 38.434 38.487 0.277 0.000 1.008 436 N HN 0.279 nan 8.380 nan 0.000 0.424 437 T N 0.425 114.923 114.554 -0.093 0.000 2.708 437 T HA -0.102 4.248 4.350 0.000 0.000 0.266 437 T C 2.101 176.713 174.700 -0.147 0.000 1.037 437 T CA 1.261 63.276 62.100 -0.141 0.000 1.146 437 T CB -0.439 68.375 68.868 -0.090 0.000 0.865 437 T HN 0.350 nan 8.240 nan 0.000 0.435 438 A N 1.501 124.225 122.820 -0.159 0.000 1.908 438 A HA 0.107 4.427 4.320 0.000 0.000 0.218 438 A C 2.638 180.197 177.584 -0.042 0.000 1.181 438 A CA 1.949 53.962 52.037 -0.039 0.000 0.627 438 A CB -1.136 17.913 19.000 0.082 0.000 0.818 438 A HN 0.513 nan 8.150 nan 0.000 0.445 439 A N -0.886 121.882 122.820 -0.087 0.000 1.930 439 A HA 0.012 4.332 4.320 0.000 0.000 0.217 439 A C 1.991 179.471 177.584 -0.173 0.000 1.175 439 A CA 1.604 53.581 52.037 -0.101 0.000 0.627 439 A CB -0.501 18.451 19.000 -0.080 0.000 0.815 439 A HN 0.393 nan 8.150 nan 0.000 0.443 440 L N -0.176 120.903 121.223 -0.239 0.000 2.079 440 L HA -0.145 4.195 4.340 0.000 0.000 0.210 440 L C 2.354 179.101 176.870 -0.205 0.000 1.081 440 L CA 2.317 56.968 54.840 -0.314 0.000 0.752 440 L CB -0.984 40.796 42.059 -0.465 0.000 0.896 440 L HN 0.537 nan 8.230 nan 0.000 0.433 441 E N -0.566 119.549 120.200 -0.142 0.000 2.072 441 E HA -0.096 4.254 4.350 0.000 0.000 0.190 441 E C 2.200 178.770 176.600 -0.051 0.000 0.982 441 E CA 1.251 57.603 56.400 -0.080 0.000 0.803 441 E CB -0.130 29.549 29.700 -0.035 0.000 0.755 441 E HN 0.363 nan 8.360 nan 0.000 0.453 442 A N 0.068 122.851 122.820 -0.060 0.000 1.902 442 A HA -0.130 4.190 4.320 0.000 0.000 0.217 442 A C 2.489 179.988 177.584 -0.143 0.000 1.181 442 A CA 1.599 53.582 52.037 -0.090 0.000 0.623 442 A CB -0.791 18.035 19.000 -0.290 0.000 0.818 442 A HN 0.190 nan 8.150 nan 0.000 0.443 443 V N 0.403 120.224 119.914 -0.156 0.000 2.295 443 V HA -0.291 3.829 4.120 0.000 0.000 0.246 443 V C 2.579 178.631 176.094 -0.069 0.000 1.049 443 V CA 2.439 64.668 62.300 -0.118 0.000 1.024 443 V CB -0.637 31.123 31.823 -0.105 0.000 0.648 443 V HN 0.714 nan 8.190 nan 0.000 0.447 444 K N -0.171 120.185 120.400 -0.072 0.000 2.057 444 K HA -0.272 4.048 4.320 0.000 0.000 0.207 444 K C 2.281 178.870 176.600 -0.019 0.000 1.049 444 K CA 1.966 58.224 56.287 -0.048 0.000 0.931 444 K CB -0.200 32.263 32.500 -0.063 0.000 0.714 444 K HN 0.539 nan 8.250 nan 0.000 0.440 445 Q N 0.143 119.942 119.800 -0.002 0.000 2.226 445 Q HA -0.127 4.213 4.340 0.000 0.000 0.204 445 Q C 0.418 176.449 176.000 0.051 0.000 0.975 445 Q CA 1.158 56.985 55.803 0.040 0.000 0.866 445 Q CB 0.296 29.088 28.738 0.091 0.000 0.915 445 Q HN 0.247 nan 8.270 nan 0.000 0.440 446 E N 0.561 120.780 120.200 0.032 0.000 2.394 446 E HA 0.133 4.483 4.350 0.000 0.000 0.191 446 E C -0.213 176.398 176.600 0.020 0.000 1.044 446 E CA -0.065 56.360 56.400 0.043 0.000 0.939 446 E CB 0.266 29.986 29.700 0.034 0.000 1.089 446 E HN 0.260 nan 8.360 nan 0.000 0.456 447 R N 0.000 120.506 120.500 0.010 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 30.298 30.300 -0.004 0.000 0.687 447 R HN 0.000 nan 8.270 nan 0.000 0.535