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 1nhp_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKVIVLGSSH GGYEAVEELL NLHPDAEIQW YEKGDFISFL SAGMQLYLEG 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 0.000 176.320 176.300 0.034 0.000 1.140 1 M CA 0.000 55.310 55.300 0.016 0.000 0.988 1 M CB 0.000 32.582 32.600 -0.030 0.000 1.302 2 K N 3.786 124.227 120.400 0.067 0.000 2.376 2 K HA 0.769 5.089 4.320 0.000 0.000 0.257 2 K C -2.068 174.609 176.600 0.128 0.000 0.939 2 K CA -0.603 55.745 56.287 0.101 0.000 0.809 2 K CB 1.882 34.457 32.500 0.126 0.000 1.121 2 K HN 0.556 nan 8.250 nan 0.000 0.425 3 V N 5.779 125.757 119.914 0.106 0.000 2.604 3 V HA 0.489 4.609 4.120 0.000 0.000 0.305 3 V C -0.253 175.923 176.094 0.135 0.000 1.043 3 V CA -0.876 61.480 62.300 0.094 0.000 0.888 3 V CB 1.746 33.575 31.823 0.011 0.000 0.995 3 V HN 0.726 nan 8.190 nan 0.000 0.429 4 I N 3.968 124.614 120.570 0.127 0.000 2.404 4 I HA 0.538 4.708 4.170 0.000 0.000 0.293 4 I C -0.804 175.410 176.117 0.161 0.000 0.992 4 I CA -0.821 60.598 61.300 0.199 0.000 1.149 4 I CB 2.148 40.249 38.000 0.169 0.000 1.315 4 I HN 0.284 nan 8.210 nan 0.000 0.446 5 V N 7.073 127.159 119.914 0.286 0.000 2.448 5 V HA 0.359 4.479 4.120 0.000 0.000 0.295 5 V C -0.238 176.117 176.094 0.435 0.000 1.025 5 V CA -0.647 61.830 62.300 0.296 0.000 0.859 5 V CB 2.011 33.982 31.823 0.246 0.000 0.988 5 V HN 0.498 nan 8.190 nan 0.000 0.431 6 L N 5.236 126.646 121.223 0.312 0.000 2.264 6 L HA 0.863 5.203 4.340 0.000 0.000 0.289 6 L C 0.371 177.413 176.870 0.286 0.000 1.044 6 L CA 0.492 55.502 54.840 0.283 0.000 0.807 6 L CB 0.821 43.002 42.059 0.203 0.000 1.192 6 L HN 0.964 nan 8.230 nan 0.000 0.425 7 G N 2.409 111.346 108.800 0.229 0.000 3.069 7 G HA2 -0.159 3.801 3.960 0.000 0.000 0.686 7 G HA3 -0.159 3.801 3.960 0.000 0.000 0.686 7 G C 0.003 175.040 174.900 0.228 0.000 1.161 7 G CA -0.155 45.054 45.100 0.182 0.000 0.804 7 G HN 0.965 nan 8.290 nan 0.000 0.608 8 S N 0.220 115.921 115.700 0.002 0.000 2.572 8 S HA 0.606 5.076 4.470 0.000 0.000 0.228 8 S C 1.175 175.928 174.600 0.256 0.000 0.963 8 S CA 0.971 59.155 58.200 -0.027 0.000 0.939 8 S CB 0.645 63.467 63.200 -0.631 0.000 0.804 8 S HN 1.357 nan 8.310 nan 0.000 0.480 9 S N 0.249 116.114 115.700 0.274 0.000 2.566 9 S HA 0.325 4.795 4.470 0.000 0.000 0.277 9 S C 1.312 176.147 174.600 0.392 0.000 1.150 9 S CA -0.449 57.910 58.200 0.265 0.000 1.032 9 S CB 0.148 63.483 63.200 0.225 0.000 1.157 9 S HN 0.511 nan 8.310 nan 0.000 0.507 10 H N 0.191 119.503 119.070 0.403 0.000 2.353 10 H HA -0.101 4.455 4.556 0.000 0.000 0.298 10 H C 2.055 177.554 175.328 0.285 0.000 1.103 10 H CA 1.719 57.952 56.048 0.307 0.000 1.293 10 H CB -0.858 28.997 29.762 0.156 0.000 1.372 10 H HN 0.679 nan 8.280 nan 0.000 0.501 11 G N -0.174 108.839 108.800 0.356 0.000 2.394 11 G HA2 -0.153 3.807 3.960 0.000 0.000 0.214 11 G HA3 -0.153 3.807 3.960 0.000 0.000 0.214 11 G C 2.051 177.100 174.900 0.250 0.000 1.176 11 G CA 0.700 45.951 45.100 0.253 0.000 0.786 11 G HN 0.491 nan 8.290 nan 0.000 0.533 12 G N -0.153 108.846 108.800 0.331 0.000 2.402 12 G HA2 -0.221 3.739 3.960 0.000 0.000 0.216 12 G HA3 -0.221 3.739 3.960 0.000 0.000 0.216 12 G C 1.630 176.725 174.900 0.325 0.000 1.162 12 G CA 1.108 46.435 45.100 0.378 0.000 0.777 12 G HN 0.388 nan 8.290 nan 0.000 0.539 13 Y N 1.680 122.196 120.300 0.361 0.000 2.081 13 Y HA -0.155 4.395 4.550 0.000 0.000 0.280 13 Y C 2.701 178.605 175.900 0.007 0.000 1.163 13 Y CA 2.185 60.409 58.100 0.207 0.000 1.135 13 Y CB -0.081 38.649 38.460 0.451 0.000 0.970 13 Y HN 0.175 nan 8.280 nan 0.000 0.498 14 E N 0.240 120.327 120.200 -0.189 0.000 2.204 14 E HA -0.128 4.222 4.350 0.000 0.000 0.194 14 E C 2.379 178.847 176.600 -0.221 0.000 0.989 14 E CA 0.941 57.171 56.400 -0.284 0.000 0.824 14 E CB -0.560 29.125 29.700 -0.025 0.000 0.756 14 E HN 0.599 nan 8.360 nan 0.000 0.477 15 A N 0.916 123.659 122.820 -0.127 0.000 1.902 15 A HA -0.129 4.191 4.320 0.000 0.000 0.217 15 A C 2.586 180.043 177.584 -0.213 0.000 1.181 15 A CA 1.280 53.244 52.037 -0.121 0.000 0.623 15 A CB -0.587 18.384 19.000 -0.048 0.000 0.818 15 A HN 0.134 nan 8.150 nan 0.000 0.443 16 V N 0.256 119.961 119.914 -0.348 0.000 2.343 16 V HA -0.213 3.907 4.120 0.000 0.000 0.247 16 V C 2.586 178.451 176.094 -0.381 0.000 1.051 16 V CA 2.088 64.123 62.300 -0.442 0.000 1.036 16 V CB -0.699 30.635 31.823 -0.816 0.000 0.654 16 V HN 0.513 nan 8.190 nan 0.000 0.451 17 E N 0.014 119.934 120.200 -0.466 0.000 2.058 17 E HA -0.267 4.083 4.350 0.000 0.000 0.194 17 E C 2.233 178.702 176.600 -0.218 0.000 0.997 17 E CA 1.624 57.810 56.400 -0.357 0.000 0.801 17 E CB -0.196 29.244 29.700 -0.432 0.000 0.746 17 E HN 0.648 nan 8.360 nan 0.000 0.450 18 E N 0.642 120.728 120.200 -0.191 0.000 2.150 18 E HA -0.066 4.284 4.350 0.000 0.000 0.193 18 E C 2.178 178.720 176.600 -0.096 0.000 0.985 18 E CA 0.398 56.719 56.400 -0.132 0.000 0.814 18 E CB -0.183 29.446 29.700 -0.119 0.000 0.752 18 E HN 0.157 nan 8.360 nan 0.000 0.466 19 L N -0.328 120.840 121.223 -0.092 0.000 2.083 19 L HA -0.158 4.182 4.340 0.000 0.000 0.209 19 L C 2.040 178.894 176.870 -0.026 0.000 1.083 19 L CA 0.420 55.248 54.840 -0.020 0.000 0.752 19 L CB -0.313 41.712 42.059 -0.057 0.000 0.899 19 L HN 0.245 nan 8.230 nan 0.000 0.433 20 L N 0.404 121.576 121.223 -0.085 0.000 2.093 20 L HA -0.186 4.154 4.340 0.000 0.000 0.208 20 L C 2.264 179.094 176.870 -0.067 0.000 1.085 20 L CA 1.822 56.618 54.840 -0.075 0.000 0.755 20 L CB -0.966 41.030 42.059 -0.105 0.000 0.904 20 L HN 0.535 nan 8.230 nan 0.000 0.435 21 N N -1.863 116.787 118.700 -0.083 0.000 2.392 21 N HA -0.054 4.686 4.740 0.000 0.000 0.177 21 N C 1.581 177.024 175.510 -0.112 0.000 1.066 21 N CA 0.365 53.364 53.050 -0.085 0.000 0.895 21 N CB 0.106 38.543 38.487 -0.082 0.000 0.988 21 N HN 0.338 nan 8.380 nan 0.000 0.457 22 L N -0.456 120.684 121.223 -0.139 0.000 2.463 22 L HA 0.170 4.510 4.340 0.000 0.000 0.219 22 L C 0.084 176.680 176.870 -0.458 0.000 1.088 22 L CA 0.470 55.144 54.840 -0.278 0.000 0.849 22 L CB 0.079 41.953 42.059 -0.309 0.000 1.012 22 L HN 0.193 nan 8.230 nan 0.000 0.468 23 H N -1.525 117.509 119.070 -0.061 0.000 2.439 23 H HA 0.174 4.730 4.556 0.000 0.000 0.228 23 H C -1.960 173.343 175.328 -0.041 0.000 1.423 23 H CA -1.127 54.894 56.048 -0.045 0.000 1.386 23 H CB 0.596 30.331 29.762 -0.044 0.000 1.641 23 H HN -0.090 nan 8.280 nan 0.000 0.508 24 P HA -0.194 nan 4.420 nan 0.000 0.219 24 P C 1.343 178.655 177.300 0.020 0.000 1.146 24 P CA 1.287 64.391 63.100 0.006 0.000 0.808 24 P CB 0.355 32.045 31.700 -0.016 0.000 0.779 25 D N -0.430 119.992 120.400 0.037 0.000 2.264 25 D HA -0.069 4.571 4.640 0.000 0.000 0.208 25 D C 0.814 177.138 176.300 0.041 0.000 0.966 25 D CA 0.297 54.320 54.000 0.038 0.000 0.864 25 D CB -0.417 40.411 40.800 0.047 0.000 0.933 25 D HN 0.080 nan 8.370 nan 0.000 0.499 26 A N 0.820 123.670 122.820 0.050 0.000 2.366 26 A HA 0.155 4.475 4.320 0.000 0.000 0.249 26 A C 0.182 177.785 177.584 0.031 0.000 1.084 26 A CA -0.385 51.672 52.037 0.032 0.000 0.794 26 A CB 0.486 19.492 19.000 0.010 0.000 1.034 26 A HN 0.220 nan 8.150 nan 0.000 0.491 27 E N 0.806 121.031 120.200 0.041 0.000 2.167 27 E HA 0.491 4.841 4.350 0.000 0.000 0.284 27 E C -1.308 175.334 176.600 0.070 0.000 1.016 27 E CA -0.167 56.267 56.400 0.057 0.000 0.817 27 E CB 0.391 30.134 29.700 0.073 0.000 1.080 27 E HN 0.494 nan 8.360 nan 0.000 0.397 28 I N 4.231 124.842 120.570 0.069 0.000 2.436 28 I HA 0.207 4.377 4.170 0.000 0.000 0.289 28 I C -0.360 175.837 176.117 0.133 0.000 1.010 28 I CA -0.623 60.722 61.300 0.076 0.000 1.098 28 I CB 1.876 39.881 38.000 0.009 0.000 1.266 28 I HN 0.428 nan 8.210 nan 0.000 0.434 29 Q N 4.930 124.862 119.800 0.220 0.000 2.316 29 Q HA 0.358 4.698 4.340 0.000 0.000 0.264 29 Q C -1.640 174.587 176.000 0.378 0.000 0.987 29 Q CA -0.739 55.257 55.803 0.323 0.000 0.852 29 Q CB 2.946 31.950 28.738 0.443 0.000 1.287 29 Q HN 0.506 nan 8.270 nan 0.000 0.448 30 W N 3.566 124.912 121.300 0.078 0.000 2.538 30 W HA 0.410 5.070 4.660 0.000 0.000 0.322 30 W C -1.850 174.699 176.519 0.049 0.000 1.028 30 W CA -1.134 56.269 57.345 0.097 0.000 1.228 30 W CB 0.651 30.138 29.460 0.045 0.000 1.356 30 W HN 0.537 nan 8.180 nan 0.000 0.452 31 Y N 3.843 124.283 120.300 0.234 0.000 2.377 31 Y HA 0.430 4.980 4.550 0.000 0.000 0.339 31 Y C -0.030 175.796 175.900 -0.123 0.000 1.011 31 Y CA -0.672 57.474 58.100 0.077 0.000 1.093 31 Y CB 2.041 40.541 38.460 0.066 0.000 1.201 31 Y HN 0.308 nan 8.280 nan 0.000 0.455 32 E N 2.415 122.603 120.200 -0.019 0.000 2.274 32 E HA 0.236 4.586 4.350 0.000 0.000 0.269 32 E C -0.198 176.379 176.600 -0.038 0.000 0.891 32 E CA -0.841 55.497 56.400 -0.104 0.000 0.784 32 E CB 1.054 30.589 29.700 -0.275 0.000 1.225 32 E HN 0.624 nan 8.360 nan 0.000 0.412 33 K N 2.279 122.657 120.400 -0.037 0.000 2.288 33 K HA 0.145 4.465 4.320 0.000 0.000 0.201 33 K C 0.844 177.413 176.600 -0.051 0.000 1.048 33 K CA 0.657 56.918 56.287 -0.045 0.000 0.956 33 K CB 0.165 32.617 32.500 -0.080 0.000 0.746 33 K HN 0.345 nan 8.250 nan 0.000 0.461 34 G N 1.090 109.857 108.800 -0.055 0.000 2.580 34 G HA2 -0.023 3.937 3.960 0.000 0.000 0.278 34 G HA3 -0.023 3.937 3.960 0.000 0.000 0.278 34 G C -0.458 174.412 174.900 -0.051 0.000 1.212 34 G CA -0.166 44.904 45.100 -0.051 0.000 0.939 34 G HN 0.177 nan 8.290 nan 0.000 0.513 35 D N -1.675 118.706 120.400 -0.033 0.000 2.249 35 D HA 0.031 4.671 4.640 0.000 0.000 0.205 35 D C -0.047 176.264 176.300 0.019 0.000 0.962 35 D CA 0.115 54.103 54.000 -0.019 0.000 0.860 35 D CB 0.060 40.846 40.800 -0.023 0.000 0.955 35 D HN 0.070 nan 8.370 nan 0.000 0.505 36 F N 0.942 120.806 119.950 -0.143 0.000 2.493 36 F HA 0.384 4.911 4.527 0.000 0.000 0.329 36 F C -0.510 175.195 175.800 -0.159 0.000 1.126 36 F CA -1.260 56.655 58.000 -0.142 0.000 0.937 36 F CB 1.033 39.944 39.000 -0.148 0.000 1.146 36 F HN -0.280 nan 8.300 nan 0.000 0.442 37 I N 5.018 125.334 120.570 -0.423 0.000 2.441 37 I HA 0.090 4.260 4.170 0.000 0.000 0.287 37 I C 0.707 176.635 176.117 -0.315 0.000 1.049 37 I CA 0.047 61.115 61.300 -0.386 0.000 1.381 37 I CB 0.719 38.452 38.000 -0.446 0.000 1.409 37 I HN 0.781 nan 8.210 nan 0.000 0.523 38 S N 4.616 120.161 115.700 -0.258 0.000 3.631 38 S HA -0.250 4.220 4.470 0.000 0.000 0.366 38 S C 0.042 174.407 174.600 -0.391 0.000 0.993 38 S CA 0.332 58.230 58.200 -0.503 0.000 1.167 38 S CB -1.756 60.921 63.200 -0.873 0.000 0.909 38 S HN 0.558 nan 8.310 nan 0.000 0.478 39 F N 1.298 121.223 119.950 -0.042 0.000 2.471 39 F HA 0.465 4.992 4.527 0.000 0.000 0.353 39 F C 0.261 176.048 175.800 -0.022 0.000 1.113 39 F CA -0.802 57.221 58.000 0.039 0.000 1.262 39 F CB 0.476 39.444 39.000 -0.052 0.000 1.146 39 F HN 0.220 nan 8.300 nan 0.000 0.578 40 L N 5.967 126.768 121.223 -0.704 0.000 2.288 40 L HA 0.280 4.620 4.340 0.000 0.000 0.283 40 L C 0.823 177.409 176.870 -0.474 0.000 1.072 40 L CA 0.421 55.071 54.840 -0.317 0.000 0.862 40 L CB 0.519 42.517 42.059 -0.101 0.000 1.245 40 L HN 0.765 nan 8.230 nan 0.000 0.432 41 S N 2.730 118.395 115.700 -0.058 0.000 2.419 41 S HA -0.155 4.315 4.470 0.000 0.000 0.235 41 S C 1.952 176.603 174.600 0.085 0.000 1.019 41 S CA 1.292 59.562 58.200 0.115 0.000 0.982 41 S CB -0.125 63.226 63.200 0.252 0.000 0.789 41 S HN 0.858 nan 8.310 nan 0.000 0.490 42 A N 0.967 123.840 122.820 0.088 0.000 2.076 42 A HA 0.046 4.366 4.320 0.000 0.000 0.220 42 A C 2.040 179.644 177.584 0.033 0.000 1.160 42 A CA 1.519 53.605 52.037 0.082 0.000 0.653 42 A CB -0.801 18.248 19.000 0.081 0.000 0.801 42 A HN 0.517 nan 8.150 nan 0.000 0.455 43 G N -1.619 107.159 108.800 -0.037 0.000 3.141 43 G HA2 0.168 4.128 3.960 0.000 0.000 0.218 43 G HA3 0.168 4.128 3.960 0.000 0.000 0.218 43 G C 1.193 176.100 174.900 0.011 0.000 1.170 43 G CA 0.498 45.570 45.100 -0.045 0.000 0.769 43 G HN 0.458 nan 8.290 nan 0.000 0.546 44 M N -0.341 119.298 119.600 0.065 0.000 2.117 44 M HA -0.075 4.405 4.480 0.000 0.000 0.262 44 M C 2.538 178.933 176.300 0.159 0.000 1.065 44 M CA 1.485 56.901 55.300 0.194 0.000 1.114 44 M CB -0.009 32.729 32.600 0.231 0.000 1.361 44 M HN 0.373 nan 8.290 nan 0.000 0.408 45 Q N 0.296 120.135 119.800 0.066 0.000 2.084 45 Q HA -0.192 4.148 4.340 0.000 0.000 0.202 45 Q C 1.941 177.930 176.000 -0.019 0.000 0.978 45 Q CA 1.587 57.386 55.803 -0.006 0.000 0.844 45 Q CB -0.176 28.527 28.738 -0.057 0.000 0.898 45 Q HN 0.580 nan 8.270 nan 0.000 0.426 46 L N -0.257 120.971 121.223 0.008 0.000 2.079 46 L HA -0.219 4.121 4.340 0.000 0.000 0.210 46 L C 2.440 179.342 176.870 0.053 0.000 1.081 46 L CA 1.409 56.255 54.840 0.010 0.000 0.752 46 L CB -0.603 41.467 42.059 0.019 0.000 0.896 46 L HN 0.383 nan 8.230 nan 0.000 0.433 47 Y N 0.669 120.957 120.300 -0.020 0.000 2.163 47 Y HA -0.202 4.348 4.550 0.000 0.000 0.288 47 Y C 2.303 178.187 175.900 -0.027 0.000 1.136 47 Y CA 1.373 59.470 58.100 -0.004 0.000 1.147 47 Y CB -0.329 38.156 38.460 0.041 0.000 0.987 47 Y HN -0.026 nan 8.280 nan 0.000 0.509 48 L N 0.100 121.186 121.223 -0.228 0.000 2.131 48 L HA -0.202 4.138 4.340 0.000 0.000 0.210 48 L C 2.021 178.701 176.870 -0.317 0.000 1.092 48 L CA 1.762 56.384 54.840 -0.364 0.000 0.759 48 L CB -0.528 41.389 42.059 -0.237 0.000 0.903 48 L HN 0.287 nan 8.230 nan 0.000 0.435 49 E N -0.428 119.647 120.200 -0.209 0.000 2.502 49 E HA 0.010 4.360 4.350 0.000 0.000 0.194 49 E C 1.351 177.868 176.600 -0.138 0.000 1.062 49 E CA 0.461 56.759 56.400 -0.170 0.000 0.867 49 E CB 0.199 29.819 29.700 -0.133 0.000 0.888 49 E HN 0.569 nan 8.360 nan 0.000 0.510 50 G N 1.654 110.364 108.800 -0.149 0.000 2.157 50 G HA2 -0.291 3.669 3.960 0.000 0.000 0.248 50 G HA3 -0.291 3.669 3.960 0.000 0.000 0.248 50 G C 1.077 175.953 174.900 -0.040 0.000 0.979 50 G CA 0.439 45.478 45.100 -0.103 0.000 0.650 50 G HN 0.098 nan 8.290 nan 0.000 0.529 51 K N -0.180 120.203 120.400 -0.028 0.000 2.057 51 K HA 0.150 4.470 4.320 0.000 0.000 0.206 51 K C 1.016 177.632 176.600 0.027 0.000 1.050 51 K CA 1.364 57.649 56.287 -0.004 0.000 0.935 51 K CB -0.126 32.368 32.500 -0.010 0.000 0.715 51 K HN 0.385 nan 8.250 nan 0.000 0.439 52 V N 1.690 121.644 119.914 0.066 0.000 2.417 52 V HA 0.145 4.265 4.120 0.000 0.000 0.291 52 V C 0.549 176.746 176.094 0.171 0.000 1.024 52 V CA -0.404 61.961 62.300 0.109 0.000 0.861 52 V CB 1.768 33.668 31.823 0.129 0.000 0.985 52 V HN -0.001 nan 8.190 nan 0.000 0.436 53 K N 1.489 121.970 120.400 0.135 0.000 2.242 53 K HA 0.108 4.428 4.320 0.000 0.000 0.200 53 K C 0.485 177.209 176.600 0.206 0.000 1.050 53 K CA 0.414 56.791 56.287 0.149 0.000 0.981 53 K CB 0.081 32.630 32.500 0.081 0.000 0.795 53 K HN 0.703 nan 8.250 nan 0.000 0.477 54 D N 0.026 120.510 120.400 0.140 0.000 2.373 54 D HA 0.016 4.656 4.640 0.000 0.000 0.227 54 D C 0.732 177.024 176.300 -0.014 0.000 1.091 54 D CA -0.212 53.835 54.000 0.079 0.000 0.840 54 D CB 1.485 42.317 40.800 0.053 0.000 1.060 54 D HN -0.176 nan 8.370 nan 0.000 0.502 55 V N 4.770 124.575 119.914 -0.181 0.000 2.594 55 V HA -0.178 3.942 4.120 0.000 0.000 0.253 55 V C 1.329 177.327 176.094 -0.160 0.000 1.069 55 V CA 1.586 63.594 62.300 -0.486 0.000 1.082 55 V CB -0.386 30.972 31.823 -0.775 0.000 0.680 55 V HN 0.546 nan 8.190 nan 0.000 0.469 56 N N 0.602 119.270 118.700 -0.054 0.000 2.512 56 N HA -0.057 4.683 4.740 0.000 0.000 0.183 56 N C 1.781 177.415 175.510 0.207 0.000 1.073 56 N CA 1.358 54.486 53.050 0.129 0.000 0.911 56 N CB -0.057 38.535 38.487 0.174 0.000 0.964 56 N HN 0.732 nan 8.380 nan 0.000 0.447 57 S N -0.809 114.945 115.700 0.091 0.000 2.593 57 S HA 0.091 4.561 4.470 0.000 0.000 0.217 57 S C 0.836 175.462 174.600 0.043 0.000 0.966 57 S CA -0.304 57.940 58.200 0.073 0.000 0.914 57 S CB -0.083 63.144 63.200 0.046 0.000 0.776 57 S HN -0.094 nan 8.310 nan 0.000 0.523 58 V N 4.101 124.019 119.914 0.007 0.000 2.071 58 V HA 0.402 4.522 4.120 0.000 0.000 0.254 58 V C 0.392 176.366 176.094 -0.201 0.000 1.456 58 V CA -0.303 61.912 62.300 -0.142 0.000 1.383 58 V CB -1.651 30.000 31.823 -0.287 0.000 1.433 58 V HN 0.675 nan 8.190 nan 0.000 0.499 59 R N 1.484 121.952 120.500 -0.054 0.000 2.766 59 R HA 0.547 4.887 4.340 0.000 0.000 0.270 59 R C -0.452 175.810 176.300 -0.064 0.000 1.035 59 R CA -0.851 55.195 56.100 -0.090 0.000 0.911 59 R CB 1.024 31.356 30.300 0.053 0.000 1.243 59 R HN 0.138 nan 8.270 nan 0.000 0.460 60 Y N -1.094 119.130 120.300 -0.126 0.000 2.563 60 Y HA 0.583 5.133 4.550 0.000 0.000 0.250 60 Y C -0.344 175.426 175.900 -0.216 0.000 1.126 60 Y CA -0.860 57.134 58.100 -0.177 0.000 1.231 60 Y CB 0.884 39.194 38.460 -0.251 0.000 1.288 60 Y HN 0.485 nan 8.280 nan 0.000 0.537 61 M N 1.529 120.957 119.600 -0.287 0.000 2.643 61 M HA 0.575 5.055 4.480 0.000 0.000 0.276 61 M C -1.524 174.685 176.300 -0.152 0.000 1.200 61 M CA -0.697 54.529 55.300 -0.124 0.000 0.863 61 M CB 1.816 34.398 32.600 -0.031 0.000 1.711 61 M HN 0.247 nan 8.290 nan 0.000 0.492 62 T N -0.658 113.856 114.554 -0.066 0.000 2.907 62 T HA 0.691 5.041 4.350 0.000 0.000 0.292 62 T C 0.667 175.346 174.700 -0.034 0.000 1.043 62 T CA -0.317 61.702 62.100 -0.134 0.000 1.003 62 T CB 1.571 70.361 68.868 -0.130 0.000 1.084 62 T HN 0.905 nan 8.240 nan 0.000 0.483 63 G N 0.065 108.809 108.800 -0.094 0.000 2.422 63 G HA2 -0.161 3.799 3.960 0.000 0.000 0.218 63 G HA3 -0.161 3.799 3.960 0.000 0.000 0.218 63 G C 1.095 175.985 174.900 -0.016 0.000 1.146 63 G CA 0.982 46.064 45.100 -0.031 0.000 0.769 63 G HN 0.922 nan 8.290 nan 0.000 0.547 64 E N 0.308 120.477 120.200 -0.052 0.000 2.038 64 E HA -0.217 4.133 4.350 0.000 0.000 0.195 64 E C 2.360 178.952 176.600 -0.015 0.000 1.000 64 E CA 1.521 57.896 56.400 -0.042 0.000 0.803 64 E CB -0.098 29.570 29.700 -0.053 0.000 0.750 64 E HN 0.309 nan 8.360 nan 0.000 0.448 65 K N 0.107 120.506 120.400 -0.001 0.000 2.063 65 K HA -0.158 4.162 4.320 0.000 0.000 0.208 65 K C 2.037 178.657 176.600 0.034 0.000 1.048 65 K CA 1.676 57.974 56.287 0.018 0.000 0.928 65 K CB -0.150 32.368 32.500 0.030 0.000 0.713 65 K HN 0.148 nan 8.250 nan 0.000 0.442 66 M N 0.916 120.557 119.600 0.069 0.000 2.175 66 M HA -0.082 4.399 4.480 0.000 0.000 0.264 66 M C 1.764 178.078 176.300 0.024 0.000 1.063 66 M CA 1.578 56.917 55.300 0.065 0.000 1.119 66 M CB -0.668 32.033 32.600 0.168 0.000 1.377 66 M HN 0.276 nan 8.290 nan 0.000 0.415 67 E N -0.512 119.695 120.200 0.012 0.000 2.150 67 E HA -0.109 4.241 4.350 0.000 0.000 0.193 67 E C 1.963 178.549 176.600 -0.023 0.000 0.985 67 E CA 1.214 57.600 56.400 -0.024 0.000 0.814 67 E CB -0.045 29.625 29.700 -0.050 0.000 0.752 67 E HN 0.415 nan 8.360 nan 0.000 0.466 68 S N 0.763 116.454 115.700 -0.015 0.000 2.442 68 S HA -0.086 4.384 4.470 0.000 0.000 0.236 68 S C 1.602 176.195 174.600 -0.013 0.000 1.007 68 S CA 0.788 58.980 58.200 -0.014 0.000 0.965 68 S CB -0.074 63.120 63.200 -0.009 0.000 0.773 68 S HN 0.217 nan 8.310 nan 0.000 0.504 69 R N 0.334 120.826 120.500 -0.013 0.000 2.334 69 R HA 0.184 4.524 4.340 0.000 0.000 0.220 69 R C 1.295 177.581 176.300 -0.023 0.000 0.917 69 R CA 0.505 56.594 56.100 -0.018 0.000 1.073 69 R CB 0.057 30.343 30.300 -0.024 0.000 1.056 69 R HN 0.459 nan 8.270 nan 0.000 0.506 70 G N 0.895 109.682 108.800 -0.022 0.000 2.141 70 G HA2 -0.236 3.724 3.960 0.000 0.000 0.242 70 G HA3 -0.236 3.724 3.960 0.000 0.000 0.242 70 G C 0.105 174.992 174.900 -0.022 0.000 0.982 70 G CA -0.092 44.996 45.100 -0.020 0.000 0.662 70 G HN 0.136 nan 8.290 nan 0.000 0.527 71 V N 0.460 120.359 119.914 -0.026 0.000 2.509 71 V HA 0.348 4.468 4.120 0.000 0.000 0.284 71 V C 0.664 176.737 176.094 -0.036 0.000 1.047 71 V CA -0.562 61.728 62.300 -0.018 0.000 0.952 71 V CB 1.496 33.304 31.823 -0.025 0.000 0.988 71 V HN 0.384 nan 8.190 nan 0.000 0.469 72 N N 2.764 121.436 118.700 -0.047 0.000 2.402 72 N HA 0.365 5.105 4.740 0.000 0.000 0.252 72 N C -0.784 174.536 175.510 -0.317 0.000 1.118 72 N CA -0.262 52.656 53.050 -0.221 0.000 0.945 72 N CB 1.112 39.510 38.487 -0.148 0.000 1.147 72 N HN 0.472 nan 8.380 nan 0.000 0.495 73 V N 3.466 123.145 119.914 -0.391 0.000 2.427 73 V HA 0.381 4.501 4.120 0.000 0.000 0.286 73 V C -0.523 175.210 176.094 -0.601 0.000 1.034 73 V CA -0.502 61.640 62.300 -0.264 0.000 0.893 73 V CB 0.516 32.293 31.823 -0.076 0.000 0.982 73 V HN 0.487 nan 8.190 nan 0.000 0.452 74 F N 3.005 122.789 119.950 -0.277 0.000 2.434 74 F HA 0.437 4.964 4.527 0.000 0.000 0.367 74 F C 0.801 176.476 175.800 -0.209 0.000 1.093 74 F CA -0.447 57.388 58.000 -0.276 0.000 1.085 74 F CB 1.461 40.175 39.000 -0.476 0.000 1.322 74 F HN 0.530 nan 8.300 nan 0.000 0.452 75 S N 1.316 116.982 115.700 -0.056 0.000 2.669 75 S HA 0.313 4.783 4.470 0.000 0.000 0.270 75 S C 0.606 175.202 174.600 -0.007 0.000 1.225 75 S CA -0.738 57.417 58.200 -0.074 0.000 0.991 75 S CB 0.785 63.907 63.200 -0.129 0.000 0.987 75 S HN 0.662 nan 8.310 nan 0.000 0.552 76 N N -0.445 118.241 118.700 -0.022 0.000 2.714 76 N HA -0.136 4.604 4.740 0.000 0.000 0.250 76 N C -0.963 174.559 175.510 0.021 0.000 1.117 76 N CA 1.354 54.398 53.050 -0.010 0.000 0.719 76 N CB -1.698 36.781 38.487 -0.014 0.000 1.081 76 N HN 0.775 nan 8.380 nan 0.000 0.557 77 T N 0.474 115.063 114.554 0.058 0.000 2.840 77 T HA 0.321 4.671 4.350 0.000 0.000 0.287 77 T C -0.110 174.634 174.700 0.074 0.000 0.991 77 T CA -0.593 61.569 62.100 0.103 0.000 0.964 77 T CB 2.697 71.703 68.868 0.230 0.000 0.954 77 T HN 0.125 nan 8.240 nan 0.000 0.438 78 E N 3.285 123.471 120.200 -0.023 0.000 2.179 78 E HA 0.463 4.813 4.350 0.000 0.000 0.275 78 E C -0.703 175.782 176.600 -0.192 0.000 0.945 78 E CA -0.738 55.592 56.400 -0.116 0.000 0.792 78 E CB 0.948 30.555 29.700 -0.155 0.000 1.125 78 E HN 0.546 nan 8.360 nan 0.000 0.397 79 I N 4.431 124.834 120.570 -0.278 0.000 2.322 79 I HA 0.044 4.214 4.170 0.000 0.000 0.292 79 I C 0.997 176.882 176.117 -0.387 0.000 1.060 79 I CA -0.039 61.082 61.300 -0.299 0.000 1.309 79 I CB 1.331 39.183 38.000 -0.246 0.000 1.415 79 I HN 0.671 nan 8.210 nan 0.000 0.492 80 T N 5.085 119.515 114.554 -0.206 0.000 3.009 80 T HA 0.229 4.579 4.350 0.000 0.000 0.258 80 T C 0.491 175.257 174.700 0.110 0.000 1.063 80 T CA 0.560 62.581 62.100 -0.131 0.000 1.139 80 T CB 0.256 69.075 68.868 -0.081 0.000 0.890 80 T HN 0.744 nan 8.240 nan 0.000 0.471 81 A N 0.162 123.101 122.820 0.199 0.000 2.608 81 A HA 0.706 5.026 4.320 0.000 0.000 0.292 81 A C -1.893 175.820 177.584 0.215 0.000 1.066 81 A CA -0.786 51.424 52.037 0.287 0.000 0.676 81 A CB 0.939 20.030 19.000 0.151 0.000 1.277 81 A HN 0.250 nan 8.150 nan 0.000 0.413 82 I N 0.454 121.117 120.570 0.155 0.000 2.474 82 I HA 0.440 4.610 4.170 0.000 0.000 0.294 82 I C -0.722 175.436 176.117 0.068 0.000 1.005 82 I CA -0.591 60.775 61.300 0.109 0.000 1.113 82 I CB 2.250 40.275 38.000 0.040 0.000 1.289 82 I HN 0.648 nan 8.210 nan 0.000 0.436 83 Q N 6.951 126.802 119.800 0.084 0.000 2.560 83 Q HA 0.290 4.630 4.340 0.000 0.000 0.238 83 Q C -2.040 173.978 176.000 0.031 0.000 1.079 83 Q CA -1.560 54.267 55.803 0.041 0.000 0.866 83 Q CB 1.189 29.945 28.738 0.029 0.000 1.153 83 Q HN 0.305 nan 8.270 nan 0.000 0.530 84 P HA -0.195 nan 4.420 nan 0.000 0.215 84 P C 0.511 177.760 177.300 -0.084 0.000 1.153 84 P CA 1.281 64.358 63.100 -0.038 0.000 0.853 84 P CB 0.436 32.103 31.700 -0.054 0.000 0.788 85 K N -0.102 120.295 120.400 -0.005 0.000 2.025 85 K HA -0.111 4.209 4.320 0.000 0.000 0.207 85 K C 1.650 178.344 176.600 0.157 0.000 1.049 85 K CA 1.248 57.571 56.287 0.061 0.000 0.933 85 K CB -0.285 32.233 32.500 0.031 0.000 0.714 85 K HN 0.278 nan 8.250 nan 0.000 0.438 86 E N 0.363 120.611 120.200 0.079 0.000 2.465 86 E HA -0.051 4.299 4.350 0.000 0.000 0.191 86 E C -0.684 175.931 176.600 0.024 0.000 1.053 86 E CA 0.096 56.527 56.400 0.051 0.000 0.869 86 E CB -0.558 29.141 29.700 -0.002 0.000 0.977 86 E HN 0.346 nan 8.360 nan 0.000 0.483 87 H N 0.652 119.556 119.070 -0.277 0.000 2.750 87 H HA -0.151 4.405 4.556 0.000 0.000 0.327 87 H C -0.597 174.224 175.328 -0.846 0.000 1.199 87 H CA 0.769 56.368 56.048 -0.749 0.000 1.149 87 H CB -1.387 27.941 29.762 -0.723 0.000 1.543 87 H HN 0.405 nan 8.280 nan 0.000 0.427 88 Q N -0.088 119.555 119.800 -0.262 0.000 2.421 88 Q HA 0.671 5.011 4.340 0.000 0.000 0.280 88 Q C -0.364 175.746 176.000 0.183 0.000 1.085 88 Q CA -0.879 54.907 55.803 -0.029 0.000 0.807 88 Q CB 3.515 32.243 28.738 -0.016 0.000 1.405 88 Q HN 0.205 nan 8.270 nan 0.000 0.419 89 V N -2.258 117.759 119.914 0.171 0.000 2.876 89 V HA 0.816 4.936 4.120 0.000 0.000 0.312 89 V C -0.461 175.643 176.094 0.015 0.000 1.085 89 V CA -0.761 61.603 62.300 0.107 0.000 0.945 89 V CB 1.713 33.565 31.823 0.049 0.000 1.017 89 V HN 0.815 nan 8.190 nan 0.000 0.428 90 T N 2.525 117.080 114.554 0.001 0.000 2.829 90 T HA 0.724 5.074 4.350 0.000 0.000 0.282 90 T C -0.387 174.262 174.700 -0.086 0.000 0.990 90 T CA 0.025 62.107 62.100 -0.030 0.000 1.028 90 T CB 1.137 70.003 68.868 -0.004 0.000 0.951 90 T HN 2.010 nan 8.240 nan 0.000 0.460 91 V N 2.209 122.055 119.914 -0.113 0.000 2.864 91 V HA 0.789 4.909 4.120 0.000 0.000 0.314 91 V C -0.696 175.349 176.094 -0.082 0.000 1.073 91 V CA -1.130 61.076 62.300 -0.155 0.000 0.956 91 V CB 1.788 33.466 31.823 -0.242 0.000 1.023 91 V HN 1.062 nan 8.190 nan 0.000 0.435 92 K N 2.463 122.821 120.400 -0.070 0.000 2.463 92 K HA 0.333 4.653 4.320 0.000 0.000 0.255 92 K C -1.055 175.535 176.600 -0.017 0.000 0.942 92 K CA -0.516 55.747 56.287 -0.041 0.000 0.814 92 K CB 1.552 34.022 32.500 -0.050 0.000 1.122 92 K HN 0.982 nan 8.250 nan 0.000 0.425 93 D N 5.282 125.683 120.400 0.003 0.000 2.346 93 D HA 0.008 4.648 4.640 0.000 0.000 0.260 93 D C 0.890 177.192 176.300 0.003 0.000 1.252 93 D CA -0.188 53.825 54.000 0.021 0.000 0.895 93 D CB 0.961 41.780 40.800 0.033 0.000 1.097 93 D HN 0.456 nan 8.370 nan 0.000 0.489 94 L N 4.722 125.943 121.223 -0.004 0.000 2.291 94 L HA -0.121 4.219 4.340 0.000 0.000 0.214 94 L C 2.363 179.223 176.870 -0.016 0.000 1.120 94 L CA 0.869 55.698 54.840 -0.018 0.000 0.799 94 L CB -0.832 41.209 42.059 -0.029 0.000 0.925 94 L HN 0.551 nan 8.230 nan 0.000 0.446 95 V N -3.899 116.011 119.914 -0.007 0.000 2.649 95 V HA 0.003 4.123 4.120 0.000 0.000 0.248 95 V C 2.010 178.100 176.094 -0.006 0.000 1.054 95 V CA 1.353 63.647 62.300 -0.010 0.000 1.073 95 V CB -0.492 31.326 31.823 -0.008 0.000 0.699 95 V HN 0.480 nan 8.190 nan 0.000 0.463 96 S N -0.587 115.114 115.700 0.000 0.000 2.511 96 S HA 0.451 4.921 4.470 0.000 0.000 0.214 96 S C 1.831 176.430 174.600 -0.002 0.000 0.997 96 S CA 0.780 58.981 58.200 0.001 0.000 0.908 96 S CB 0.515 63.720 63.200 0.008 0.000 0.803 96 S HN 1.719 nan 8.310 nan 0.000 0.504 97 G N 1.273 110.070 108.800 -0.005 0.000 2.205 97 G HA2 -0.266 3.694 3.960 0.000 0.000 0.261 97 G HA3 -0.266 3.694 3.960 0.000 0.000 0.261 97 G C -0.227 174.670 174.900 -0.006 0.000 0.980 97 G CA 0.181 45.276 45.100 -0.009 0.000 0.632 97 G HN 0.615 nan 8.290 nan 0.000 0.533 98 E N 1.141 121.341 120.200 -0.000 0.000 2.344 98 E HA 0.416 4.766 4.350 0.000 0.000 0.270 98 E C 0.248 176.846 176.600 -0.003 0.000 1.021 98 E CA 0.125 56.526 56.400 0.001 0.000 0.887 98 E CB 0.778 30.483 29.700 0.009 0.000 0.997 98 E HN 0.572 nan 8.360 nan 0.000 0.429 99 E N 2.201 122.397 120.200 -0.007 0.000 2.227 99 E HA 0.465 4.815 4.350 0.000 0.000 0.268 99 E C -0.167 176.426 176.600 -0.010 0.000 0.990 99 E CA -0.714 55.678 56.400 -0.014 0.000 0.856 99 E CB 1.413 31.104 29.700 -0.014 0.000 1.159 99 E HN 0.434 nan 8.360 nan 0.000 0.401 100 R N -0.872 119.617 120.500 -0.018 0.000 2.712 100 R HA 0.535 4.875 4.340 0.000 0.000 0.272 100 R C -1.823 174.465 176.300 -0.020 0.000 1.032 100 R CA -0.815 55.277 56.100 -0.012 0.000 0.874 100 R CB 0.817 31.113 30.300 -0.007 0.000 1.256 100 R HN 0.261 nan 8.270 nan 0.000 0.468 101 V N 1.050 120.959 119.914 -0.009 0.000 2.483 101 V HA 0.430 4.550 4.120 0.000 0.000 0.295 101 V C -0.644 175.452 176.094 0.004 0.000 1.035 101 V CA -0.525 61.772 62.300 -0.005 0.000 0.896 101 V CB 1.606 33.430 31.823 0.001 0.000 0.986 101 V HN 0.803 nan 8.190 nan 0.000 0.447 102 E N 3.563 123.771 120.200 0.013 0.000 2.222 102 E HA 0.432 4.782 4.350 0.000 0.000 0.267 102 E C -0.740 175.908 176.600 0.078 0.000 0.884 102 E CA -0.502 55.924 56.400 0.045 0.000 0.764 102 E CB 1.323 31.045 29.700 0.036 0.000 1.169 102 E HN 0.675 nan 8.360 nan 0.000 0.413 103 N N 2.190 120.930 118.700 0.068 0.000 2.495 103 N HA 0.352 5.092 4.740 0.000 0.000 0.280 103 N C -0.981 174.603 175.510 0.124 0.000 1.168 103 N CA -0.232 52.829 53.050 0.017 0.000 0.978 103 N CB 1.065 39.541 38.487 -0.018 0.000 1.191 103 N HN 0.462 nan 8.380 nan 0.000 0.497 104 Y N -2.020 118.344 120.300 0.106 0.000 2.625 104 Y HA 0.464 5.014 4.550 0.000 0.000 0.338 104 Y C -0.117 175.872 175.900 0.149 0.000 1.123 104 Y CA -0.973 57.197 58.100 0.117 0.000 1.046 104 Y CB 0.894 39.423 38.460 0.114 0.000 1.299 104 Y HN 0.236 nan 8.280 nan 0.000 0.464 105 D N 0.364 120.978 120.400 0.358 0.000 2.262 105 D HA 0.104 4.744 4.640 0.000 0.000 0.212 105 D C -0.256 176.323 176.300 0.465 0.000 0.964 105 D CA 1.130 55.306 54.000 0.293 0.000 0.875 105 D CB 0.447 41.336 40.800 0.149 0.000 0.996 105 D HN 0.349 nan 8.370 nan 0.000 0.497 106 K N 0.507 121.160 120.400 0.422 0.000 2.464 106 K HA 0.464 4.784 4.320 0.000 0.000 0.253 106 K C -1.140 175.507 176.600 0.080 0.000 0.933 106 K CA -0.866 55.608 56.287 0.313 0.000 0.801 106 K CB 2.947 35.554 32.500 0.179 0.000 1.271 106 K HN -0.073 nan 8.250 nan 0.000 0.430 107 L N 2.794 123.954 121.223 -0.105 0.000 2.362 107 L HA 0.583 4.923 4.340 0.000 0.000 0.275 107 L C -1.306 175.572 176.870 0.012 0.000 0.998 107 L CA -0.455 54.194 54.840 -0.318 0.000 0.820 107 L CB 1.231 42.771 42.059 -0.865 0.000 1.270 107 L HN 0.594 nan 8.230 nan 0.000 0.415 108 I N 6.616 127.213 120.570 0.045 0.000 2.410 108 I HA 0.444 4.614 4.170 0.000 0.000 0.286 108 I C -0.428 175.761 176.117 0.120 0.000 1.009 108 I CA -0.591 60.783 61.300 0.124 0.000 1.111 108 I CB 1.544 39.587 38.000 0.070 0.000 1.262 108 I HN 0.581 nan 8.210 nan 0.000 0.443 109 I N 2.126 122.773 120.570 0.128 0.000 2.441 109 I HA 0.612 4.782 4.170 0.000 0.000 0.295 109 I C -0.110 176.106 176.117 0.165 0.000 0.994 109 I CA -0.277 61.114 61.300 0.151 0.000 1.144 109 I CB 2.063 40.146 38.000 0.138 0.000 1.314 109 I HN 0.427 nan 8.210 nan 0.000 0.445 110 S N 6.325 122.143 115.700 0.197 0.000 2.112 110 S HA 0.451 4.921 4.470 0.000 0.000 0.151 110 S C -1.430 173.292 174.600 0.203 0.000 1.723 110 S CA -1.108 57.207 58.200 0.191 0.000 1.263 110 S CB 0.375 63.701 63.200 0.210 0.000 1.194 110 S HN 0.725 nan 8.310 nan 0.000 0.419 111 P HA 0.202 nan 4.420 nan 0.000 0.229 111 P C 1.097 178.516 177.300 0.198 0.000 1.160 111 P CA 1.070 64.318 63.100 0.248 0.000 0.777 111 P CB -0.259 31.669 31.700 0.381 0.000 0.814 112 G N 0.409 109.314 108.800 0.175 0.000 2.553 112 G HA2 0.087 4.047 3.960 0.000 0.000 0.242 112 G HA3 0.087 4.047 3.960 0.000 0.000 0.242 112 G C -0.464 174.523 174.900 0.145 0.000 1.277 112 G CA -0.185 45.009 45.100 0.156 0.000 0.910 112 G HN 0.629 nan 8.290 nan 0.000 0.576 113 A N -2.263 120.639 122.820 0.137 0.000 2.566 113 A HA 0.924 5.244 4.320 0.000 0.000 0.292 113 A C -0.794 176.867 177.584 0.127 0.000 1.112 113 A CA 0.274 52.388 52.037 0.127 0.000 0.707 113 A CB 2.116 21.185 19.000 0.116 0.000 1.302 113 A HN 2.054 nan 8.150 nan 0.000 0.409 114 V N 1.222 121.210 119.914 0.123 0.000 2.876 114 V HA 0.553 4.673 4.120 0.000 0.000 0.312 114 V C -2.535 173.634 176.094 0.124 0.000 1.085 114 V CA -1.990 60.380 62.300 0.118 0.000 0.945 114 V CB 2.516 34.399 31.823 0.101 0.000 1.017 114 V HN 0.792 nan 8.190 nan 0.000 0.428 115 P HA 0.088 nan 4.420 nan 0.000 0.268 115 P C -0.870 176.523 177.300 0.156 0.000 1.204 115 P CA 0.069 63.238 63.100 0.115 0.000 0.768 115 P CB 0.132 31.856 31.700 0.039 0.000 0.842 116 F N 3.447 123.411 119.950 0.024 0.000 2.456 116 F HA 0.169 4.696 4.527 0.000 0.000 0.358 116 F C 0.667 176.481 175.800 0.023 0.000 1.095 116 F CA 0.144 58.161 58.000 0.027 0.000 1.216 116 F CB 0.455 39.470 39.000 0.025 0.000 1.125 116 F HN 0.306 nan 8.300 nan 0.000 0.549 117 E N 4.217 124.449 120.200 0.053 0.000 2.235 117 E HA 0.353 4.703 4.350 0.000 0.000 0.265 117 E C -1.425 175.263 176.600 0.146 0.000 0.940 117 E CA -1.227 55.243 56.400 0.117 0.000 0.819 117 E CB 1.965 31.688 29.700 0.037 0.000 1.206 117 E HN 0.361 nan 8.360 nan 0.000 0.409 118 L N 2.316 123.670 121.223 0.218 0.000 2.278 118 L HA 0.114 4.454 4.340 0.000 0.000 0.287 118 L C -0.005 176.937 176.870 0.121 0.000 1.072 118 L CA 0.187 55.143 54.840 0.193 0.000 0.819 118 L CB 0.502 42.661 42.059 0.167 0.000 1.176 118 L HN 0.383 nan 8.230 nan 0.000 0.435 119 D N 5.929 126.364 120.400 0.058 0.000 2.494 119 D HA 0.306 4.946 4.640 0.000 0.000 0.217 119 D C -0.459 175.861 176.300 0.032 0.000 1.153 119 D CA -0.011 54.011 54.000 0.037 0.000 0.954 119 D CB 0.095 40.893 40.800 -0.003 0.000 1.034 119 D HN 0.452 nan 8.370 nan 0.000 0.518 120 I N -0.929 119.666 120.570 0.041 0.000 3.174 120 I HA 0.601 4.771 4.170 0.000 0.000 0.313 120 I C -2.799 173.336 176.117 0.030 0.000 1.155 120 I CA -2.977 58.318 61.300 -0.009 0.000 0.977 120 I CB 1.837 39.764 38.000 -0.121 0.000 1.248 120 I HN -0.147 nan 8.210 nan 0.000 0.453 121 P HA 0.179 nan 4.420 nan 0.000 0.265 121 P C 0.686 178.057 177.300 0.117 0.000 1.193 121 P CA 1.237 64.366 63.100 0.048 0.000 0.765 121 P CB 0.609 32.321 31.700 0.020 0.000 0.823 122 G N 2.476 111.371 108.800 0.159 0.000 2.217 122 G HA2 -0.327 3.633 3.960 0.000 0.000 0.246 122 G HA3 -0.327 3.633 3.960 0.000 0.000 0.246 122 G C 1.345 176.420 174.900 0.291 0.000 0.990 122 G CA 0.390 45.632 45.100 0.236 0.000 0.627 122 G HN 0.567 nan 8.290 nan 0.000 0.522 123 K N -0.048 120.540 120.400 0.314 0.000 2.195 123 K HA -0.249 4.071 4.320 0.000 0.000 0.216 123 K C 0.167 176.828 176.600 0.101 0.000 1.039 123 K CA 2.267 58.709 56.287 0.258 0.000 0.940 123 K CB -0.103 32.488 32.500 0.152 0.000 0.778 123 K HN 0.431 nan 8.250 nan 0.000 0.475 124 D N -0.095 120.343 120.400 0.063 0.000 2.621 124 D HA 0.195 4.835 4.640 0.000 0.000 0.274 124 D C -0.713 175.597 176.300 0.017 0.000 1.215 124 D CA -0.164 53.847 54.000 0.020 0.000 0.810 124 D CB 0.297 41.124 40.800 0.046 0.000 1.248 124 D HN 0.043 nan 8.370 nan 0.000 0.517 125 L N 0.567 121.782 121.223 -0.013 0.000 2.472 125 L HA 0.181 4.521 4.340 0.000 0.000 0.260 125 L C 0.954 177.814 176.870 -0.017 0.000 1.209 125 L CA -0.375 54.458 54.840 -0.012 0.000 0.817 125 L CB 0.610 42.655 42.059 -0.023 0.000 1.106 125 L HN 0.089 nan 8.230 nan 0.000 0.479 126 D N 0.476 120.878 120.400 0.003 0.000 2.357 126 D HA 0.055 4.695 4.640 0.000 0.000 0.242 126 D C 0.179 176.469 176.300 -0.017 0.000 1.153 126 D CA 0.206 54.225 54.000 0.032 0.000 0.918 126 D CB 0.271 41.096 40.800 0.041 0.000 1.181 126 D HN 0.567 nan 8.370 nan 0.000 0.435 127 N N -0.612 118.106 118.700 0.030 0.000 2.780 127 N HA -0.179 4.561 4.740 0.000 0.000 0.248 127 N C -0.855 174.504 175.510 -0.252 0.000 1.102 127 N CA 0.099 53.029 53.050 -0.200 0.000 0.697 127 N CB -1.202 37.130 38.487 -0.259 0.000 1.028 127 N HN 0.357 nan 8.380 nan 0.000 0.554 128 I N 1.488 122.030 120.570 -0.047 0.000 2.405 128 I HA 0.284 4.454 4.170 0.000 0.000 0.280 128 I C -0.403 175.794 176.117 0.133 0.000 1.027 128 I CA -0.662 60.561 61.300 -0.128 0.000 1.161 128 I CB 0.266 38.077 38.000 -0.314 0.000 1.300 128 I HN -0.005 nan 8.210 nan 0.000 0.463 129 Y N 5.430 125.593 120.300 -0.229 0.000 2.488 129 Y HA 0.591 5.141 4.550 0.000 0.000 0.325 129 Y C 0.067 175.545 175.900 -0.703 0.000 1.204 129 Y CA -1.129 56.703 58.100 -0.446 0.000 1.229 129 Y CB 1.226 39.577 38.460 -0.181 0.000 1.274 129 Y HN 0.271 nan 8.280 nan 0.000 0.493 130 L N 1.263 121.689 121.223 -1.329 0.000 2.271 130 L HA 0.548 4.888 4.340 0.000 0.000 0.265 130 L C -0.483 175.912 176.870 -0.791 0.000 1.013 130 L CA -1.122 53.115 54.840 -1.005 0.000 0.820 130 L CB 1.511 42.905 42.059 -1.107 0.000 1.352 130 L HN 0.625 nan 8.230 nan 0.000 0.443 131 M N 2.109 121.502 119.600 -0.345 0.000 1.949 131 M HA 0.475 4.955 4.480 0.000 0.000 0.234 131 M C -1.177 175.161 176.300 0.063 0.000 0.855 131 M CA -0.204 55.060 55.300 -0.059 0.000 0.800 131 M CB 0.318 32.938 32.600 0.033 0.000 1.697 131 M HN 0.560 nan 8.290 nan 0.000 0.357 132 R N 2.577 123.171 120.500 0.156 0.000 2.563 132 R HA 0.684 5.024 4.340 0.000 0.000 0.262 132 R C -0.668 175.818 176.300 0.309 0.000 1.128 132 R CA 0.330 56.569 56.100 0.230 0.000 0.969 132 R CB 1.798 32.209 30.300 0.184 0.000 1.251 132 R HN 0.766 nan 8.270 nan 0.000 0.442 133 G N 2.621 111.588 108.800 0.279 0.000 2.781 133 G HA2 -0.208 3.752 3.960 0.000 0.000 0.683 133 G HA3 -0.208 3.752 3.960 0.000 0.000 0.683 133 G C 0.121 174.866 174.900 -0.257 0.000 1.390 133 G CA -0.089 45.075 45.100 0.106 0.000 0.850 133 G HN 0.621 nan 8.290 nan 0.000 0.557 134 R N -0.113 119.850 120.500 -0.895 0.000 2.081 134 R HA -0.097 4.243 4.340 0.000 0.000 0.235 134 R C 2.716 178.618 176.300 -0.663 0.000 1.131 134 R CA 2.238 57.503 56.100 -1.392 0.000 0.960 134 R CB -0.324 29.077 30.300 -1.498 0.000 0.856 134 R HN 0.657 nan 8.270 nan 0.000 0.436 135 Q N -1.060 118.448 119.800 -0.486 0.000 2.079 135 Q HA -0.175 4.165 4.340 0.000 0.000 0.200 135 Q C 2.003 177.773 176.000 -0.383 0.000 0.974 135 Q CA 1.385 56.918 55.803 -0.449 0.000 0.840 135 Q CB -0.425 27.987 28.738 -0.544 0.000 0.898 135 Q HN 0.451 nan 8.270 nan 0.000 0.430 136 W N 0.914 122.100 121.300 -0.190 0.000 2.388 136 W HA -0.102 4.558 4.660 0.000 0.000 0.294 136 W C 2.460 178.954 176.519 -0.042 0.000 1.212 136 W CA 0.786 58.048 57.345 -0.138 0.000 1.271 136 W CB -0.166 29.249 29.460 -0.076 0.000 1.126 136 W HN 0.160 nan 8.180 nan 0.000 0.535 137 A N 0.551 123.480 122.820 0.183 0.000 1.883 137 A HA -0.219 4.101 4.320 0.000 0.000 0.217 137 A C 1.806 179.570 177.584 0.300 0.000 1.186 137 A CA 1.805 53.993 52.037 0.252 0.000 0.624 137 A CB -0.961 18.148 19.000 0.181 0.000 0.822 137 A HN 0.297 nan 8.150 nan 0.000 0.444 138 I N -0.611 120.024 120.570 0.109 0.000 2.179 138 I HA -0.282 3.888 4.170 0.000 0.000 0.242 138 I C 2.493 178.691 176.117 0.135 0.000 1.088 138 I CA 1.724 63.100 61.300 0.127 0.000 1.357 138 I CB -0.328 37.642 38.000 -0.050 0.000 1.051 138 I HN 0.308 nan 8.210 nan 0.000 0.409 139 K N 0.206 120.654 120.400 0.080 0.000 2.057 139 K HA -0.174 4.146 4.320 0.000 0.000 0.207 139 K C 2.048 178.876 176.600 0.380 0.000 1.049 139 K CA 1.134 57.503 56.287 0.137 0.000 0.931 139 K CB -0.185 32.247 32.500 -0.113 0.000 0.714 139 K HN 0.105 nan 8.250 nan 0.000 0.440 140 L N 1.653 123.125 121.223 0.415 0.000 2.046 140 L HA -0.163 4.177 4.340 0.000 0.000 0.208 140 L C 2.264 179.320 176.870 0.310 0.000 1.077 140 L CA 1.746 56.895 54.840 0.515 0.000 0.747 140 L CB -0.744 41.589 42.059 0.455 0.000 0.896 140 L HN 0.024 nan 8.230 nan 0.000 0.432 141 K N -0.578 119.919 120.400 0.162 0.000 2.057 141 K HA -0.165 4.155 4.320 0.000 0.000 0.207 141 K C 2.027 178.650 176.600 0.037 0.000 1.049 141 K CA 1.207 57.478 56.287 -0.026 0.000 0.931 141 K CB -0.081 32.352 32.500 -0.112 0.000 0.714 141 K HN 0.255 nan 8.250 nan 0.000 0.440 142 Q N 0.542 120.414 119.800 0.120 0.000 2.170 142 Q HA -0.100 4.240 4.340 0.000 0.000 0.203 142 Q C 1.712 177.793 176.000 0.134 0.000 0.976 142 Q CA 1.144 57.012 55.803 0.109 0.000 0.858 142 Q CB -0.153 28.658 28.738 0.122 0.000 0.907 142 Q HN 0.218 nan 8.270 nan 0.000 0.433 143 K N 0.186 120.718 120.400 0.219 0.000 2.211 143 K HA -0.007 4.313 4.320 0.000 0.000 0.203 143 K C 2.041 178.802 176.600 0.268 0.000 1.050 143 K CA 0.750 57.177 56.287 0.233 0.000 0.945 143 K CB -0.586 32.077 32.500 0.271 0.000 0.732 143 K HN 0.166 nan 8.250 nan 0.000 0.451 144 T N 1.259 115.940 114.554 0.212 0.000 2.803 144 T HA -0.090 4.260 4.350 0.000 0.000 0.269 144 T C 1.493 176.218 174.700 0.042 0.000 1.052 144 T CA 1.585 63.714 62.100 0.048 0.000 1.136 144 T CB 0.028 68.770 68.868 -0.210 0.000 0.864 144 T HN 0.166 nan 8.240 nan 0.000 0.467 145 V N -0.984 118.953 119.914 0.037 0.000 3.376 145 V HA 0.365 4.485 4.120 0.000 0.000 0.313 145 V C 0.121 176.238 176.094 0.039 0.000 1.393 145 V CA -0.560 61.754 62.300 0.024 0.000 1.125 145 V CB 0.093 31.919 31.823 0.004 0.000 1.037 145 V HN 0.100 nan 8.190 nan 0.000 0.440 146 D N 3.059 123.494 120.400 0.059 0.000 2.325 146 D HA 0.269 4.909 4.640 0.000 0.000 0.251 146 D C -0.980 175.343 176.300 0.038 0.000 1.196 146 D CA -2.170 51.858 54.000 0.048 0.000 0.866 146 D CB 2.015 42.847 40.800 0.053 0.000 1.101 146 D HN 0.196 nan 8.370 nan 0.000 0.476 147 P HA -0.108 nan 4.420 nan 0.000 0.225 147 P C 0.641 177.951 177.300 0.017 0.000 1.148 147 P CA 0.684 63.797 63.100 0.022 0.000 0.779 147 P CB 0.563 32.273 31.700 0.018 0.000 0.780 148 E N -0.102 120.106 120.200 0.014 0.000 2.285 148 E HA 0.020 4.370 4.350 0.000 0.000 0.194 148 E C 0.602 177.201 176.600 -0.002 0.000 0.997 148 E CA 0.347 56.750 56.400 0.005 0.000 0.845 148 E CB -0.118 29.583 29.700 0.002 0.000 0.782 148 E HN 0.166 nan 8.360 nan 0.000 0.491 149 V N 3.562 123.477 119.914 0.002 0.000 2.389 149 V HA 0.079 4.199 4.120 0.000 0.000 0.264 149 V C 1.052 177.150 176.094 0.005 0.000 1.049 149 V CA -0.035 62.257 62.300 -0.013 0.000 0.932 149 V CB 0.815 32.632 31.823 -0.010 0.000 1.011 149 V HN 0.133 nan 8.190 nan 0.000 0.475 150 N N 3.117 121.813 118.700 -0.006 0.000 2.516 150 N HA 0.122 4.862 4.740 0.000 0.000 0.197 150 N C 0.102 175.613 175.510 0.001 0.000 1.064 150 N CA 0.201 53.255 53.050 0.007 0.000 0.866 150 N CB 0.564 39.056 38.487 0.007 0.000 1.255 150 N HN 0.515 nan 8.380 nan 0.000 0.447 151 N N 1.365 120.053 118.700 -0.020 0.000 2.372 151 N HA 0.243 4.983 4.740 0.000 0.000 0.285 151 N C -0.889 174.575 175.510 -0.076 0.000 1.008 151 N CA -0.217 52.819 53.050 -0.023 0.000 0.880 151 N CB 3.176 41.662 38.487 -0.002 0.000 1.239 151 N HN -0.104 nan 8.380 nan 0.000 0.484 152 V N 0.586 120.436 119.914 -0.106 0.000 2.680 152 V HA 0.671 4.791 4.120 0.000 0.000 0.309 152 V C -0.803 175.202 176.094 -0.148 0.000 1.052 152 V CA -0.498 61.677 62.300 -0.207 0.000 0.908 152 V CB 1.896 33.454 31.823 -0.442 0.000 1.001 152 V HN 0.237 nan 8.190 nan 0.000 0.431 153 V N 6.043 125.866 119.914 -0.151 0.000 2.448 153 V HA 0.643 4.763 4.120 0.000 0.000 0.295 153 V C -0.067 175.958 176.094 -0.116 0.000 1.025 153 V CA -0.076 62.155 62.300 -0.115 0.000 0.859 153 V CB 1.767 33.547 31.823 -0.072 0.000 0.988 153 V HN 1.208 nan 8.190 nan 0.000 0.431 154 V N 5.324 125.182 119.914 -0.093 0.000 2.555 154 V HA 0.698 4.818 4.120 0.000 0.000 0.302 154 V C -0.575 175.490 176.094 -0.048 0.000 1.038 154 V CA -0.492 61.771 62.300 -0.062 0.000 0.887 154 V CB 1.697 33.502 31.823 -0.030 0.000 0.991 154 V HN 0.692 nan 8.190 nan 0.000 0.434 155 I N 5.664 126.221 120.570 -0.021 0.000 2.339 155 I HA 0.836 5.006 4.170 0.000 0.000 0.290 155 I C 0.655 176.766 176.117 -0.010 0.000 0.994 155 I CA 0.083 61.375 61.300 -0.014 0.000 1.191 155 I CB 1.244 39.261 38.000 0.029 0.000 1.343 155 I HN 1.249 nan 8.210 nan 0.000 0.458 156 G N 3.682 112.469 108.800 -0.022 0.000 3.055 156 G HA2 -0.057 3.903 3.960 0.000 0.000 0.685 156 G HA3 -0.057 3.903 3.960 0.000 0.000 0.685 156 G C -0.216 174.685 174.900 0.002 0.000 1.212 156 G CA -0.285 44.807 45.100 -0.014 0.000 0.822 156 G HN 0.768 nan 8.290 nan 0.000 0.610 157 S N 0.936 116.643 115.700 0.011 0.000 2.741 157 S HA 0.641 5.111 4.470 0.000 0.000 0.247 157 S C 1.164 175.807 174.600 0.072 0.000 1.050 157 S CA 0.682 58.897 58.200 0.026 0.000 1.025 157 S CB 0.747 63.950 63.200 0.005 0.000 0.897 157 S HN 1.840 nan 8.310 nan 0.000 0.508 158 G N 0.665 109.531 108.800 0.109 0.000 2.509 158 G HA2 0.368 4.328 3.960 0.000 0.000 0.269 158 G HA3 0.368 4.328 3.960 0.000 0.000 0.269 158 G C 0.294 175.329 174.900 0.225 0.000 1.416 158 G CA -0.771 44.466 45.100 0.229 0.000 1.052 158 G HN 0.233 nan 8.290 nan 0.000 0.542 159 Y N -0.305 120.054 120.300 0.099 0.000 2.081 159 Y HA -0.173 4.377 4.550 0.000 0.000 0.280 159 Y C 2.729 178.620 175.900 -0.016 0.000 1.163 159 Y CA 1.996 60.059 58.100 -0.062 0.000 1.135 159 Y CB -0.126 38.200 38.460 -0.223 0.000 0.970 159 Y HN 0.249 nan 8.280 nan 0.000 0.498 160 I N -0.713 120.004 120.570 0.246 0.000 2.252 160 I HA -0.224 3.946 4.170 0.000 0.000 0.245 160 I C 2.629 178.793 176.117 0.079 0.000 1.102 160 I CA 1.240 62.632 61.300 0.153 0.000 1.385 160 I CB -0.955 37.139 38.000 0.155 0.000 1.064 160 I HN 0.354 nan 8.210 nan 0.000 0.414 161 G N 1.474 110.319 108.800 0.075 0.000 2.421 161 G HA2 -0.192 3.768 3.960 0.000 0.000 0.216 161 G HA3 -0.192 3.768 3.960 0.000 0.000 0.216 161 G C 1.570 176.490 174.900 0.034 0.000 1.171 161 G CA 0.455 45.584 45.100 0.049 0.000 0.775 161 G HN 0.170 nan 8.290 nan 0.000 0.543 162 I N 1.222 121.801 120.570 0.016 0.000 2.315 162 I HA -0.066 4.104 4.170 0.000 0.000 0.248 162 I C 2.548 178.630 176.117 -0.058 0.000 1.117 162 I CA 0.824 62.119 61.300 -0.009 0.000 1.404 162 I CB -1.143 36.849 38.000 -0.014 0.000 1.071 162 I HN 0.353 nan 8.210 nan 0.000 0.419 163 E N 1.039 121.181 120.200 -0.097 0.000 2.077 163 E HA -0.188 4.162 4.350 0.000 0.000 0.193 163 E C 2.340 178.918 176.600 -0.037 0.000 0.989 163 E CA 1.439 57.769 56.400 -0.117 0.000 0.800 163 E CB -0.089 29.542 29.700 -0.115 0.000 0.746 163 E HN 0.479 nan 8.360 nan 0.000 0.452 164 A N 1.517 124.366 122.820 0.047 0.000 1.898 164 A HA -0.083 4.237 4.320 0.000 0.000 0.216 164 A C 2.404 180.122 177.584 0.223 0.000 1.181 164 A CA 1.595 53.732 52.037 0.166 0.000 0.620 164 A CB -0.596 18.518 19.000 0.190 0.000 0.819 164 A HN 0.288 nan 8.150 nan 0.000 0.442 165 A N -0.344 122.552 122.820 0.127 0.000 1.902 165 A HA -0.210 4.110 4.320 0.000 0.000 0.217 165 A C 2.054 179.714 177.584 0.127 0.000 1.181 165 A CA 1.872 53.990 52.037 0.135 0.000 0.623 165 A CB -0.550 18.506 19.000 0.093 0.000 0.818 165 A HN 0.675 nan 8.150 nan 0.000 0.443 166 E N -0.249 119.946 120.200 -0.007 0.000 2.047 166 E HA -0.104 4.246 4.350 0.000 0.000 0.191 166 E C 2.188 178.710 176.600 -0.129 0.000 0.987 166 E CA 0.960 57.244 56.400 -0.193 0.000 0.799 166 E CB -0.257 29.130 29.700 -0.522 0.000 0.752 166 E HN 0.527 nan 8.360 nan 0.000 0.449 167 A N 0.306 123.052 122.820 -0.124 0.000 1.908 167 A HA -0.171 4.149 4.320 0.000 0.000 0.218 167 A C 1.889 179.320 177.584 -0.256 0.000 1.181 167 A CA 1.367 53.276 52.037 -0.214 0.000 0.627 167 A CB -0.838 17.994 19.000 -0.281 0.000 0.818 167 A HN 0.349 nan 8.150 nan 0.000 0.445 168 F N -0.198 119.747 119.950 -0.009 0.000 2.293 168 F HA 0.079 4.606 4.527 0.000 0.000 0.297 168 F C 2.713 178.532 175.800 0.032 0.000 1.089 168 F CA 0.724 58.727 58.000 0.007 0.000 1.377 168 F CB -0.333 38.669 39.000 0.004 0.000 1.051 168 F HN 0.251 nan 8.300 nan 0.000 0.511 169 A N 0.082 123.034 122.820 0.220 0.000 1.933 169 A HA -0.188 4.132 4.320 0.000 0.000 0.218 169 A C 2.197 179.879 177.584 0.163 0.000 1.175 169 A CA 1.506 53.666 52.037 0.205 0.000 0.628 169 A CB -0.539 18.645 19.000 0.307 0.000 0.814 169 A HN 0.296 nan 8.150 nan 0.000 0.444 170 K N -0.351 120.121 120.400 0.120 0.000 2.211 170 K HA 0.025 4.345 4.320 0.000 0.000 0.203 170 K C 1.899 178.510 176.600 0.018 0.000 1.050 170 K CA 0.865 57.196 56.287 0.073 0.000 0.945 170 K CB -0.222 32.281 32.500 0.004 0.000 0.732 170 K HN 0.431 nan 8.250 nan 0.000 0.451 171 A N 0.444 123.256 122.820 -0.013 0.000 2.239 171 A HA 0.109 4.429 4.320 0.000 0.000 0.209 171 A C 1.335 178.940 177.584 0.035 0.000 1.171 171 A CA 1.014 53.038 52.037 -0.021 0.000 0.768 171 A CB -0.371 18.584 19.000 -0.075 0.000 0.790 171 A HN 0.428 nan 8.150 nan 0.000 0.478 172 G N -1.167 107.670 108.800 0.062 0.000 2.144 172 G HA2 -0.174 3.786 3.960 0.000 0.000 0.218 172 G HA3 -0.174 3.786 3.960 0.000 0.000 0.218 172 G C 0.003 174.949 174.900 0.077 0.000 0.988 172 G CA 0.206 45.342 45.100 0.061 0.000 0.659 172 G HN 0.399 nan 8.290 nan 0.000 0.522 173 K N -0.159 120.310 120.400 0.114 0.000 2.095 173 K HA 0.651 4.971 4.320 0.000 0.000 0.252 173 K C 0.067 176.719 176.600 0.087 0.000 0.977 173 K CA -0.953 55.399 56.287 0.108 0.000 0.900 173 K CB 1.011 33.607 32.500 0.159 0.000 1.060 173 K HN 0.026 nan 8.250 nan 0.000 0.449 174 K N 0.820 121.253 120.400 0.056 0.000 2.258 174 K HA 0.294 4.614 4.320 0.000 0.000 0.284 174 K C -0.706 175.915 176.600 0.035 0.000 1.051 174 K CA -0.315 55.998 56.287 0.044 0.000 0.923 174 K CB 0.831 33.350 32.500 0.032 0.000 1.046 174 K HN 0.245 nan 8.250 nan 0.000 0.474 175 V N 2.831 122.770 119.914 0.041 0.000 2.555 175 V HA 0.486 4.606 4.120 0.000 0.000 0.302 175 V C -0.296 175.796 176.094 -0.003 0.000 1.038 175 V CA -0.812 61.501 62.300 0.021 0.000 0.887 175 V CB 2.181 34.045 31.823 0.069 0.000 0.991 175 V HN 0.744 nan 8.190 nan 0.000 0.434 176 T N 3.520 118.044 114.554 -0.049 0.000 2.824 176 T HA 0.593 4.943 4.350 0.000 0.000 0.282 176 T C -0.561 174.062 174.700 -0.129 0.000 0.993 176 T CA -0.401 61.637 62.100 -0.104 0.000 0.967 176 T CB 1.756 70.511 68.868 -0.189 0.000 0.960 176 T HN 0.350 nan 8.240 nan 0.000 0.441 177 V N 4.729 124.575 119.914 -0.114 0.000 2.398 177 V HA 0.540 4.660 4.120 0.000 0.000 0.286 177 V C -0.254 175.755 176.094 -0.141 0.000 1.026 177 V CA -0.717 61.527 62.300 -0.094 0.000 0.868 177 V CB 1.242 33.042 31.823 -0.038 0.000 0.982 177 V HN 0.772 nan 8.190 nan 0.000 0.443 178 I N 4.184 124.668 120.570 -0.144 0.000 2.474 178 I HA 0.644 4.814 4.170 0.000 0.000 0.294 178 I C -0.841 175.226 176.117 -0.083 0.000 1.005 178 I CA -0.239 60.970 61.300 -0.152 0.000 1.113 178 I CB 2.111 39.993 38.000 -0.197 0.000 1.289 178 I HN 0.543 nan 8.210 nan 0.000 0.436 179 D N 3.227 123.588 120.400 -0.065 0.000 2.623 179 D HA 0.331 4.971 4.640 0.000 0.000 0.241 179 D C 0.390 176.666 176.300 -0.040 0.000 1.241 179 D CA -0.525 53.446 54.000 -0.048 0.000 0.788 179 D CB 1.987 42.762 40.800 -0.042 0.000 1.413 179 D HN 0.480 nan 8.370 nan 0.000 0.429 180 I N -0.721 119.825 120.570 -0.041 0.000 2.546 180 I HA 0.128 4.298 4.170 0.000 0.000 0.255 180 I C 0.730 176.826 176.117 -0.035 0.000 1.163 180 I CA 0.359 61.638 61.300 -0.035 0.000 1.457 180 I CB -0.187 37.789 38.000 -0.040 0.000 1.092 180 I HN 0.071 nan 8.210 nan 0.000 0.434 181 L N 2.772 123.971 121.223 -0.041 0.000 2.464 181 L HA 0.053 4.393 4.340 0.000 0.000 0.264 181 L C 1.386 178.236 176.870 -0.033 0.000 1.199 181 L CA -0.113 54.703 54.840 -0.040 0.000 0.818 181 L CB 0.335 42.366 42.059 -0.046 0.000 1.102 181 L HN 0.323 nan 8.230 nan 0.000 0.473 182 D N 0.603 120.983 120.400 -0.032 0.000 2.348 182 D HA -0.038 4.602 4.640 0.000 0.000 0.211 182 D C 0.398 176.681 176.300 -0.028 0.000 0.998 182 D CA 0.459 54.442 54.000 -0.027 0.000 0.873 182 D CB 0.424 41.208 40.800 -0.026 0.000 0.925 182 D HN 0.432 nan 8.370 nan 0.000 0.524 183 R N 0.866 121.346 120.500 -0.032 0.000 2.604 183 R HA 0.390 4.730 4.340 0.000 0.000 0.281 183 R C -2.684 173.598 176.300 -0.029 0.000 1.020 183 R CA -1.726 54.353 56.100 -0.034 0.000 0.899 183 R CB 2.352 32.628 30.300 -0.039 0.000 1.205 183 R HN -0.012 nan 8.270 nan 0.000 0.450 184 P HA 0.032 nan 4.420 nan 0.000 0.269 184 P C 0.274 177.571 177.300 -0.006 0.000 1.209 184 P CA 0.029 63.124 63.100 -0.009 0.000 0.776 184 P CB 0.802 32.496 31.700 -0.009 0.000 0.876 185 L N 0.476 121.730 121.223 0.052 0.000 4.367 185 L HA -0.266 4.074 4.340 0.000 0.000 0.424 185 L C 1.828 178.733 176.870 0.059 0.000 1.152 185 L CA 0.701 55.621 54.840 0.133 0.000 0.974 185 L CB -2.229 39.844 42.059 0.024 0.000 2.012 185 L HN 0.646 nan 8.230 nan 0.000 0.922 186 G N -0.537 108.250 108.800 -0.021 0.000 2.479 186 G HA2 -0.106 3.854 3.960 0.000 0.000 0.220 186 G HA3 -0.106 3.854 3.960 0.000 0.000 0.220 186 G C 1.249 176.059 174.900 -0.151 0.000 1.115 186 G CA 0.902 45.955 45.100 -0.078 0.000 0.757 186 G HN 0.319 nan 8.290 nan 0.000 0.560 187 V N -0.629 119.135 119.914 -0.250 0.000 2.970 187 V HA -0.056 4.064 4.120 0.000 0.000 0.260 187 V C 1.990 177.681 176.094 -0.673 0.000 1.100 187 V CA 1.162 63.162 62.300 -0.501 0.000 1.122 187 V CB -0.528 30.895 31.823 -0.666 0.000 0.721 187 V HN 0.506 nan 8.190 nan 0.000 0.483 188 Y N -1.934 118.328 120.300 -0.064 0.000 2.559 188 Y HA 0.435 4.985 4.550 0.000 0.000 0.279 188 Y C 0.536 176.319 175.900 -0.195 0.000 1.117 188 Y CA -0.371 57.689 58.100 -0.066 0.000 1.263 188 Y CB 0.443 38.928 38.460 0.043 0.000 1.230 188 Y HN 0.047 nan 8.280 nan 0.000 0.528 189 L N 0.026 121.164 121.223 -0.143 0.000 2.350 189 L HA 0.391 4.731 4.340 0.000 0.000 0.260 189 L C -0.732 176.038 176.870 -0.167 0.000 1.015 189 L CA -1.185 53.476 54.840 -0.298 0.000 0.821 189 L CB 1.546 43.340 42.059 -0.442 0.000 1.370 189 L HN -0.066 nan 8.230 nan 0.000 0.416 190 D N 0.202 120.538 120.400 -0.108 0.000 2.423 190 D HA 0.222 4.862 4.640 0.000 0.000 0.255 190 D C 0.847 177.204 176.300 0.096 0.000 1.174 190 D CA -0.431 53.584 54.000 0.025 0.000 1.008 190 D CB 1.119 41.968 40.800 0.083 0.000 1.101 190 D HN 0.391 nan 8.370 nan 0.000 0.516 191 K N 0.387 120.820 120.400 0.054 0.000 2.063 191 K HA -0.162 4.158 4.320 0.000 0.000 0.208 191 K C 1.581 178.185 176.600 0.007 0.000 1.048 191 K CA 1.217 57.515 56.287 0.018 0.000 0.928 191 K CB 0.155 32.656 32.500 0.002 0.000 0.713 191 K HN 0.402 nan 8.250 nan 0.000 0.442 192 E N -0.082 120.133 120.200 0.024 0.000 2.204 192 E HA -0.204 4.146 4.350 0.000 0.000 0.195 192 E C 1.733 178.162 176.600 -0.285 0.000 0.990 192 E CA 1.212 57.554 56.400 -0.097 0.000 0.821 192 E CB -0.429 29.206 29.700 -0.108 0.000 0.750 192 E HN 0.352 nan 8.360 nan 0.000 0.477 193 F N 2.192 122.014 119.950 -0.213 0.000 2.179 193 F HA -0.031 4.496 4.527 0.000 0.000 0.292 193 F C 2.877 178.449 175.800 -0.379 0.000 1.089 193 F CA 1.624 59.396 58.000 -0.379 0.000 1.295 193 F CB -0.872 37.926 39.000 -0.337 0.000 1.041 193 F HN 0.072 nan 8.300 nan 0.000 0.487 194 T N -2.868 111.645 114.554 -0.069 0.000 2.962 194 T HA -0.126 4.224 4.350 0.000 0.000 0.270 194 T C 1.418 176.036 174.700 -0.137 0.000 1.088 194 T CA 1.328 63.352 62.100 -0.127 0.000 1.127 194 T CB -0.443 68.372 68.868 -0.088 0.000 0.883 194 T HN 0.049 nan 8.240 nan 0.000 0.493 195 D N 1.284 121.606 120.400 -0.131 0.000 2.144 195 D HA -0.039 4.601 4.640 0.000 0.000 0.199 195 D C 2.275 178.474 176.300 -0.169 0.000 0.984 195 D CA 0.757 54.685 54.000 -0.120 0.000 0.834 195 D CB -0.353 40.392 40.800 -0.091 0.000 0.955 195 D HN 0.341 nan 8.370 nan 0.000 0.465 196 V N 0.934 120.677 119.914 -0.285 0.000 2.307 196 V HA -0.177 3.943 4.120 0.000 0.000 0.245 196 V C 2.651 178.512 176.094 -0.389 0.000 1.045 196 V CA 1.025 63.089 62.300 -0.394 0.000 1.024 196 V CB -0.469 30.897 31.823 -0.762 0.000 0.651 196 V HN 0.182 nan 8.190 nan 0.000 0.449 197 L N -0.209 120.783 121.223 -0.386 0.000 2.083 197 L HA -0.171 4.169 4.340 0.000 0.000 0.209 197 L C 2.647 179.449 176.870 -0.114 0.000 1.083 197 L CA 1.817 56.506 54.840 -0.250 0.000 0.752 197 L CB -1.006 40.932 42.059 -0.202 0.000 0.899 197 L HN 0.361 nan 8.230 nan 0.000 0.433 198 T N -0.663 113.828 114.554 -0.106 0.000 2.720 198 T HA -0.208 4.142 4.350 0.000 0.000 0.268 198 T C 1.742 176.408 174.700 -0.056 0.000 1.037 198 T CA 1.456 63.519 62.100 -0.061 0.000 1.144 198 T CB -0.152 68.681 68.868 -0.058 0.000 0.864 198 T HN 0.403 nan 8.240 nan 0.000 0.444 199 E N 0.424 120.581 120.200 -0.073 0.000 2.077 199 E HA -0.174 4.176 4.350 0.000 0.000 0.193 199 E C 2.334 178.902 176.600 -0.053 0.000 0.989 199 E CA 1.125 57.493 56.400 -0.054 0.000 0.800 199 E CB -0.098 29.574 29.700 -0.046 0.000 0.746 199 E HN 0.413 nan 8.360 nan 0.000 0.452 200 E N 0.862 121.032 120.200 -0.050 0.000 2.051 200 E HA -0.178 4.172 4.350 0.000 0.000 0.192 200 E C 1.952 178.462 176.600 -0.150 0.000 0.991 200 E CA 1.382 57.764 56.400 -0.030 0.000 0.799 200 E CB -0.042 29.723 29.700 0.108 0.000 0.748 200 E HN 0.188 nan 8.360 nan 0.000 0.449 201 M N -0.071 119.488 119.600 -0.068 0.000 2.117 201 M HA -0.130 4.350 4.480 0.000 0.000 0.262 201 M C 2.140 178.377 176.300 -0.105 0.000 1.065 201 M CA 1.616 56.879 55.300 -0.062 0.000 1.114 201 M CB -0.265 32.384 32.600 0.082 0.000 1.361 201 M HN 0.134 nan 8.290 nan 0.000 0.408 202 E N 0.414 120.572 120.200 -0.070 0.000 2.150 202 E HA -0.128 4.222 4.350 0.000 0.000 0.193 202 E C 1.930 178.481 176.600 -0.082 0.000 0.985 202 E CA 1.056 57.422 56.400 -0.057 0.000 0.814 202 E CB -0.116 29.562 29.700 -0.036 0.000 0.752 202 E HN 0.493 nan 8.360 nan 0.000 0.466 203 A N 1.004 123.755 122.820 -0.115 0.000 2.172 203 A HA -0.096 4.224 4.320 0.000 0.000 0.216 203 A C 1.130 178.608 177.584 -0.177 0.000 1.154 203 A CA 0.929 52.893 52.037 -0.121 0.000 0.701 203 A CB -0.186 18.747 19.000 -0.112 0.000 0.789 203 A HN 0.122 nan 8.150 nan 0.000 0.465 204 N N 1.134 119.675 118.700 -0.266 0.000 2.401 204 N HA 0.062 4.802 4.740 0.000 0.000 0.264 204 N C -0.581 174.857 175.510 -0.121 0.000 1.238 204 N CA 0.143 53.010 53.050 -0.306 0.000 0.889 204 N CB 0.029 38.013 38.487 -0.839 0.000 1.196 204 N HN 0.546 nan 8.380 nan 0.000 0.511 205 N N 0.811 119.470 118.700 -0.069 0.000 2.678 205 N HA -0.243 4.497 4.740 0.000 0.000 0.268 205 N C -1.044 174.478 175.510 0.020 0.000 1.010 205 N CA 0.694 53.735 53.050 -0.014 0.000 0.784 205 N CB -1.446 37.042 38.487 0.002 0.000 0.905 205 N HN 0.369 nan 8.380 nan 0.000 0.552 206 I N 0.870 121.448 120.570 0.014 0.000 2.389 206 I HA 0.183 4.353 4.170 0.000 0.000 0.288 206 I C 0.347 176.472 176.117 0.014 0.000 0.999 206 I CA -0.626 60.697 61.300 0.039 0.000 1.129 206 I CB 1.992 40.041 38.000 0.083 0.000 1.288 206 I HN 0.058 nan 8.210 nan 0.000 0.444 207 T N 6.977 121.535 114.554 0.007 0.000 2.806 207 T HA 0.533 4.883 4.350 0.000 0.000 0.290 207 T C -0.187 174.499 174.700 -0.023 0.000 0.966 207 T CA -0.193 61.908 62.100 0.001 0.000 1.060 207 T CB 0.953 69.832 68.868 0.019 0.000 0.927 207 T HN 0.179 nan 8.240 nan 0.000 0.485 208 I N 2.937 123.495 120.570 -0.020 0.000 2.330 208 I HA 0.478 4.648 4.170 0.000 0.000 0.289 208 I C 0.245 176.341 176.117 -0.035 0.000 1.001 208 I CA -0.397 60.883 61.300 -0.033 0.000 1.193 208 I CB 1.340 39.328 38.000 -0.020 0.000 1.345 208 I HN 0.701 nan 8.210 nan 0.000 0.461 209 A N 5.142 127.919 122.820 -0.072 0.000 2.412 209 A HA 0.635 4.955 4.320 0.000 0.000 0.334 209 A C 0.314 177.872 177.584 -0.043 0.000 1.419 209 A CA -0.480 51.527 52.037 -0.050 0.000 0.930 209 A CB -0.286 18.631 19.000 -0.138 0.000 1.149 209 A HN 0.676 nan 8.150 nan 0.000 0.515 210 T N -1.036 113.507 114.554 -0.019 0.000 2.902 210 T HA 0.591 4.941 4.350 0.000 0.000 0.280 210 T C 0.998 175.692 174.700 -0.009 0.000 0.992 210 T CA 0.135 62.223 62.100 -0.020 0.000 1.015 210 T CB 1.410 70.266 68.868 -0.020 0.000 1.044 210 T HN 2.115 nan 8.240 nan 0.000 0.520 211 G N 0.907 109.699 108.800 -0.014 0.000 2.246 211 G HA2 -0.184 3.776 3.960 0.000 0.000 0.273 211 G HA3 -0.184 3.776 3.960 0.000 0.000 0.273 211 G C -0.351 174.549 174.900 0.000 0.000 1.055 211 G CA 0.186 45.281 45.100 -0.009 0.000 0.851 211 G HN 0.938 nan 8.290 nan 0.000 0.500 212 E N -0.318 119.882 120.200 0.000 0.000 2.248 212 E HA 0.488 4.838 4.350 0.000 0.000 0.267 212 E C -0.546 176.054 176.600 -0.000 0.000 0.877 212 E CA -0.689 55.721 56.400 0.015 0.000 0.759 212 E CB 1.623 31.353 29.700 0.051 0.000 1.182 212 E HN 0.094 nan 8.360 nan 0.000 0.418 213 T N 1.864 116.419 114.554 0.000 0.000 2.744 213 T HA 0.191 4.542 4.350 0.000 0.000 0.291 213 T C 0.047 174.737 174.700 -0.016 0.000 0.957 213 T CA -0.527 61.566 62.100 -0.013 0.000 1.002 213 T CB 0.696 69.557 68.868 -0.013 0.000 0.919 213 T HN 0.118 nan 8.240 nan 0.000 0.468 214 V N 4.709 124.602 119.914 -0.036 0.000 2.521 214 V HA 0.074 4.194 4.120 0.000 0.000 0.286 214 V C 1.219 177.252 176.094 -0.102 0.000 1.034 214 V CA 0.431 62.688 62.300 -0.071 0.000 1.045 214 V CB 0.654 32.410 31.823 -0.112 0.000 0.974 214 V HN 0.938 nan 8.190 nan 0.000 0.480 215 E N 4.155 124.295 120.200 -0.101 0.000 2.244 215 E HA 0.177 4.527 4.350 0.000 0.000 0.196 215 E C 0.674 177.186 176.600 -0.147 0.000 0.939 215 E CA 0.125 56.467 56.400 -0.097 0.000 0.884 215 E CB 0.605 30.273 29.700 -0.053 0.000 0.850 215 E HN 0.763 nan 8.360 nan 0.000 0.481 216 R N -0.520 119.866 120.500 -0.189 0.000 2.712 216 R HA 0.290 4.630 4.340 0.000 0.000 0.272 216 R C -1.834 174.333 176.300 -0.221 0.000 1.032 216 R CA -0.747 55.228 56.100 -0.208 0.000 0.874 216 R CB 0.571 30.832 30.300 -0.065 0.000 1.256 216 R HN -0.183 nan 8.270 nan 0.000 0.468 217 Y N 0.458 120.772 120.300 0.023 0.000 2.342 217 Y HA 0.446 4.996 4.550 0.000 0.000 0.334 217 Y C 0.062 175.971 175.900 0.016 0.000 1.067 217 Y CA -0.587 57.525 58.100 0.020 0.000 1.128 217 Y CB 1.833 40.303 38.460 0.017 0.000 1.200 217 Y HN 0.482 nan 8.280 nan 0.000 0.464 218 E N 0.834 121.137 120.200 0.171 0.000 2.277 218 E HA 0.801 5.151 4.350 0.000 0.000 0.266 218 E C -0.581 176.065 176.600 0.077 0.000 0.901 218 E CA -1.002 55.456 56.400 0.097 0.000 0.782 218 E CB 2.516 32.252 29.700 0.060 0.000 1.228 218 E HN 0.853 nan 8.360 nan 0.000 0.424 219 G N 1.333 110.164 108.800 0.052 0.000 2.358 219 G HA2 0.089 4.049 3.960 0.000 0.000 0.301 219 G HA3 0.089 4.049 3.960 0.000 0.000 0.301 219 G C -1.886 173.029 174.900 0.025 0.000 1.539 219 G CA -1.014 44.105 45.100 0.032 0.000 0.893 219 G HN 0.503 nan 8.290 nan 0.000 0.636 220 D N 0.147 120.556 120.400 0.016 0.000 2.456 220 D HA 0.513 5.153 4.640 0.000 0.000 0.219 220 D C 1.286 177.593 176.300 0.011 0.000 1.126 220 D CA 1.544 55.553 54.000 0.014 0.000 0.890 220 D CB 0.406 41.213 40.800 0.011 0.000 1.025 220 D HN 1.465 nan 8.370 nan 0.000 0.511 221 G N 3.666 112.474 108.800 0.014 0.000 2.990 221 G HA2 -0.339 3.621 3.960 0.000 0.000 0.225 221 G HA3 -0.339 3.621 3.960 0.000 0.000 0.225 221 G C 0.291 175.196 174.900 0.008 0.000 1.304 221 G CA 0.611 45.719 45.100 0.012 0.000 0.816 221 G HN 0.627 nan 8.290 nan 0.000 0.528 222 R N 0.211 120.711 120.500 0.001 0.000 2.873 222 R HA 0.841 5.181 4.340 0.000 0.000 0.264 222 R C -0.006 176.282 176.300 -0.020 0.000 1.026 222 R CA -0.560 55.532 56.100 -0.013 0.000 1.002 222 R CB 1.188 31.477 30.300 -0.017 0.000 1.174 222 R HN 0.809 nan 8.270 nan 0.000 0.488 223 V N 1.053 120.938 119.914 -0.049 0.000 2.740 223 V HA 0.040 4.160 4.120 0.000 0.000 0.303 223 V C -0.072 176.008 176.094 -0.023 0.000 1.054 223 V CA 0.642 62.917 62.300 -0.042 0.000 1.106 223 V CB 1.057 32.810 31.823 -0.116 0.000 0.957 223 V HN 0.891 nan 8.190 nan 0.000 0.486 224 Q N 3.261 123.067 119.800 0.010 0.000 2.237 224 Q HA 0.366 4.706 4.340 0.000 0.000 0.254 224 Q C -0.397 175.624 176.000 0.035 0.000 0.771 224 Q CA -0.085 55.726 55.803 0.013 0.000 0.958 224 Q CB 0.902 29.648 28.738 0.013 0.000 1.202 224 Q HN 0.518 nan 8.270 nan 0.000 0.492 225 K N 0.571 121.011 120.400 0.066 0.000 2.502 225 K HA 0.524 4.844 4.320 0.000 0.000 0.257 225 K C -1.456 175.231 176.600 0.144 0.000 0.938 225 K CA -0.625 55.713 56.287 0.086 0.000 0.819 225 K CB 2.816 35.351 32.500 0.059 0.000 1.333 225 K HN -0.198 nan 8.250 nan 0.000 0.434 226 V N 2.081 122.096 119.914 0.170 0.000 2.444 226 V HA 0.384 4.505 4.120 0.000 0.000 0.294 226 V C -0.481 175.708 176.094 0.158 0.000 1.022 226 V CA -0.989 61.428 62.300 0.195 0.000 0.850 226 V CB 1.791 33.742 31.823 0.214 0.000 0.992 226 V HN 0.533 nan 8.190 nan 0.000 0.426 227 V N 3.762 123.717 119.914 0.069 0.000 2.555 227 V HA 0.922 5.042 4.120 0.000 0.000 0.302 227 V C 0.093 176.207 176.094 0.033 0.000 1.038 227 V CA 0.153 62.480 62.300 0.047 0.000 0.887 227 V CB 1.918 33.743 31.823 0.003 0.000 0.991 227 V HN 0.975 nan 8.190 nan 0.000 0.434 228 T N 1.414 116.009 114.554 0.069 0.000 2.922 228 T HA 0.398 4.748 4.350 0.000 0.000 0.281 228 T C 0.877 175.590 174.700 0.022 0.000 1.005 228 T CA 0.184 62.316 62.100 0.054 0.000 0.982 228 T CB 1.459 70.404 68.868 0.128 0.000 1.158 228 T HN 0.859 nan 8.240 nan 0.000 0.566 229 D N 0.033 120.441 120.400 0.014 0.000 2.221 229 D HA -0.122 4.518 4.640 0.000 0.000 0.204 229 D C 1.215 177.518 176.300 0.003 0.000 0.982 229 D CA 1.035 55.037 54.000 0.003 0.000 0.857 229 D CB -0.008 40.792 40.800 0.001 0.000 0.934 229 D HN 0.460 nan 8.370 nan 0.000 0.475 230 K N -0.680 119.731 120.400 0.018 0.000 2.391 230 K HA 0.215 4.535 4.320 0.000 0.000 0.197 230 K C 0.698 177.286 176.600 -0.021 0.000 1.087 230 K CA -0.156 56.136 56.287 0.009 0.000 1.012 230 K CB 1.015 33.534 32.500 0.031 0.000 0.925 230 K HN 0.140 nan 8.250 nan 0.000 0.547 231 N N -0.596 118.082 118.700 -0.036 0.000 3.179 231 N HA 0.413 5.153 4.740 0.000 0.000 0.250 231 N C -1.911 173.449 175.510 -0.250 0.000 1.507 231 N CA -0.337 52.597 53.050 -0.193 0.000 0.883 231 N CB 2.291 40.587 38.487 -0.319 0.000 1.435 231 N HN -0.058 nan 8.380 nan 0.000 0.532 232 A N 1.045 123.599 122.820 -0.443 0.000 2.398 232 A HA 0.716 5.036 4.320 0.000 0.000 0.301 232 A C -2.047 175.243 177.584 -0.490 0.000 1.041 232 A CA -0.348 51.519 52.037 -0.283 0.000 0.711 232 A CB 0.769 19.684 19.000 -0.142 0.000 1.240 232 A HN 0.524 nan 8.150 nan 0.000 0.420 233 Y N 1.215 121.516 120.300 0.003 0.000 2.391 233 Y HA 0.338 4.888 4.550 0.000 0.000 0.341 233 Y C -0.105 175.797 175.900 0.004 0.000 0.965 233 Y CA -0.793 57.308 58.100 0.002 0.000 1.067 233 Y CB 1.725 40.187 38.460 0.002 0.000 1.199 233 Y HN 0.617 nan 8.280 nan 0.000 0.450 234 D N 2.329 122.802 120.400 0.121 0.000 2.414 234 D HA 0.446 5.086 4.640 0.000 0.000 0.242 234 D C -0.512 175.830 176.300 0.070 0.000 1.129 234 D CA 0.461 54.503 54.000 0.071 0.000 0.885 234 D CB 1.402 42.226 40.800 0.040 0.000 1.198 234 D HN 0.647 nan 8.370 nan 0.000 0.437 235 A N 1.885 124.727 122.820 0.035 0.000 2.437 235 A HA 0.307 4.627 4.320 0.000 0.000 0.293 235 A C -0.043 177.517 177.584 -0.040 0.000 1.038 235 A CA -0.701 51.334 52.037 -0.004 0.000 0.708 235 A CB 1.404 20.409 19.000 0.010 0.000 1.251 235 A HN 0.359 nan 8.150 nan 0.000 0.409 236 D N 0.958 121.313 120.400 -0.074 0.000 2.366 236 D HA 0.177 4.817 4.640 0.000 0.000 0.205 236 D C 0.017 176.219 176.300 -0.162 0.000 1.022 236 D CA 0.786 54.730 54.000 -0.093 0.000 0.868 236 D CB 0.759 41.513 40.800 -0.076 0.000 0.953 236 D HN 0.381 nan 8.370 nan 0.000 0.514 237 L N 0.927 122.021 121.223 -0.215 0.000 2.505 237 L HA 0.340 4.680 4.340 0.000 0.000 0.259 237 L C -1.708 174.985 176.870 -0.295 0.000 0.952 237 L CA -0.588 54.051 54.840 -0.334 0.000 0.840 237 L CB 2.792 44.581 42.059 -0.450 0.000 1.358 237 L HN -0.372 nan 8.230 nan 0.000 0.409 238 V N 4.006 123.744 119.914 -0.293 0.000 2.604 238 V HA 0.526 4.646 4.120 0.000 0.000 0.305 238 V C -0.409 175.565 176.094 -0.201 0.000 1.043 238 V CA -0.603 61.573 62.300 -0.206 0.000 0.888 238 V CB 2.314 34.036 31.823 -0.168 0.000 0.995 238 V HN 0.452 nan 8.190 nan 0.000 0.429 239 V N 5.140 124.963 119.914 -0.152 0.000 2.409 239 V HA 0.437 4.558 4.120 0.000 0.000 0.291 239 V C -0.259 175.801 176.094 -0.057 0.000 1.020 239 V CA -0.623 61.617 62.300 -0.100 0.000 0.848 239 V CB 1.939 33.717 31.823 -0.075 0.000 0.990 239 V HN 0.604 nan 8.190 nan 0.000 0.430 240 V N 4.357 124.237 119.914 -0.057 0.000 2.350 240 V HA 0.667 4.787 4.120 0.000 0.000 0.276 240 V C 0.613 176.701 176.094 -0.009 0.000 1.028 240 V CA -0.038 62.261 62.300 -0.002 0.000 0.860 240 V CB 1.255 33.098 31.823 0.034 0.000 0.990 240 V HN 0.990 nan 8.190 nan 0.000 0.453 241 A N 4.216 127.043 122.820 0.011 0.000 3.129 241 A HA 0.489 4.809 4.320 0.000 0.000 0.282 241 A C 0.716 178.310 177.584 0.016 0.000 0.948 241 A CA -0.078 51.972 52.037 0.021 0.000 1.027 241 A CB 0.785 19.804 19.000 0.032 0.000 1.123 241 A HN 0.544 nan 8.150 nan 0.000 0.485 242 V N -0.210 119.707 119.914 0.005 0.000 2.649 242 V HA 0.339 4.459 4.120 0.000 0.000 0.248 242 V C 1.475 177.490 176.094 -0.132 0.000 1.054 242 V CA 2.152 64.407 62.300 -0.075 0.000 1.073 242 V CB 0.229 31.997 31.823 -0.092 0.000 0.699 242 V HN 1.036 nan 8.190 nan 0.000 0.463 243 G N -1.600 107.167 108.800 -0.054 0.000 2.336 243 G HA2 0.392 4.352 3.960 0.000 0.000 0.286 243 G HA3 0.392 4.352 3.960 0.000 0.000 0.286 243 G C -1.933 173.027 174.900 0.099 0.000 1.269 243 G CA 0.213 45.290 45.100 -0.039 0.000 0.873 243 G HN -0.013 nan 8.290 nan 0.000 0.494 244 V N 0.249 120.237 119.914 0.123 0.000 2.925 244 V HA 0.845 4.965 4.120 0.000 0.000 0.311 244 V C -0.609 175.610 176.094 0.208 0.000 1.104 244 V CA -0.863 61.536 62.300 0.165 0.000 0.954 244 V CB 2.082 33.969 31.823 0.107 0.000 1.022 244 V HN 0.868 nan 8.190 nan 0.000 0.427 245 R N 5.256 125.873 120.500 0.194 0.000 2.534 245 R HA 0.541 4.881 4.340 0.000 0.000 0.301 245 R C -2.770 173.604 176.300 0.123 0.000 0.961 245 R CA -2.083 54.117 56.100 0.168 0.000 0.871 245 R CB 2.516 32.893 30.300 0.127 0.000 1.170 245 R HN 0.469 nan 8.270 nan 0.000 0.446 246 P HA -0.060 nan 4.420 nan 0.000 0.265 246 P C -0.929 176.447 177.300 0.125 0.000 1.193 246 P CA 0.154 63.318 63.100 0.106 0.000 0.765 246 P CB 0.457 32.208 31.700 0.085 0.000 0.823 247 N N 2.573 121.369 118.700 0.161 0.000 3.245 247 N HA 0.039 4.779 4.740 0.000 0.000 0.296 247 N C 0.202 175.910 175.510 0.330 0.000 1.254 247 N CA -0.092 53.093 53.050 0.225 0.000 1.190 247 N CB -0.039 38.575 38.487 0.212 0.000 1.460 247 N HN 0.382 nan 8.380 nan 0.000 0.538 248 T N -2.752 111.924 114.554 0.204 0.000 3.058 248 T HA 0.240 4.590 4.350 0.000 0.000 0.278 248 T C 1.579 176.260 174.700 -0.032 0.000 0.974 248 T CA 0.048 62.163 62.100 0.025 0.000 0.893 248 T CB 0.408 69.260 68.868 -0.028 0.000 1.138 248 T HN 0.187 nan 8.240 nan 0.000 0.529 249 A N 2.238 125.135 122.820 0.129 0.000 1.978 249 A HA -0.010 4.310 4.320 0.000 0.000 0.220 249 A C 2.077 179.725 177.584 0.106 0.000 1.170 249 A CA 1.409 53.502 52.037 0.093 0.000 0.636 249 A CB -1.271 17.799 19.000 0.117 0.000 0.810 249 A HN 0.887 nan 8.150 nan 0.000 0.448 250 W N -0.435 120.864 121.300 -0.000 0.000 2.611 250 W HA 0.076 4.736 4.660 0.000 0.000 0.251 250 W C 0.688 177.202 176.519 -0.007 0.000 1.265 250 W CA 0.570 57.912 57.345 -0.005 0.000 1.295 250 W CB -0.947 28.509 29.460 -0.006 0.000 1.129 250 W HN 0.269 nan 8.180 nan 0.000 0.630 251 L N 0.646 121.546 121.223 -0.538 0.000 2.640 251 L HA 0.205 4.545 4.340 0.000 0.000 0.230 251 L C 1.270 177.978 176.870 -0.271 0.000 1.123 251 L CA 0.022 54.517 54.840 -0.576 0.000 0.900 251 L CB -0.401 41.213 42.059 -0.741 0.000 1.146 251 L HN -0.319 nan 8.230 nan 0.000 0.484 252 K N 0.684 120.989 120.400 -0.158 0.000 2.451 252 K HA 0.190 4.510 4.320 0.000 0.000 0.280 252 K C 1.157 177.711 176.600 -0.078 0.000 1.020 252 K CA 0.948 57.178 56.287 -0.095 0.000 1.008 252 K CB 0.515 32.986 32.500 -0.048 0.000 0.917 252 K HN 0.213 nan 8.250 nan 0.000 0.478 253 G N 2.402 111.157 108.800 -0.075 0.000 2.253 253 G HA2 -0.300 3.660 3.960 0.000 0.000 0.251 253 G HA3 -0.300 3.660 3.960 0.000 0.000 0.251 253 G C 0.953 175.810 174.900 -0.072 0.000 0.998 253 G CA 0.727 45.791 45.100 -0.059 0.000 0.621 253 G HN 0.650 nan 8.290 nan 0.000 0.524 254 T N 0.224 114.715 114.554 -0.105 0.000 3.004 254 T HA 0.492 4.843 4.350 0.000 0.000 0.243 254 T C 0.975 175.599 174.700 -0.126 0.000 1.020 254 T CA 0.993 63.025 62.100 -0.112 0.000 1.145 254 T CB 0.229 69.008 68.868 -0.149 0.000 0.876 254 T HN 0.310 nan 8.240 nan 0.000 0.449 255 L N 1.027 122.155 121.223 -0.158 0.000 2.341 255 L HA 0.496 4.836 4.340 0.000 0.000 0.267 255 L C -0.336 176.451 176.870 -0.140 0.000 1.009 255 L CA -1.006 53.743 54.840 -0.151 0.000 0.819 255 L CB 2.382 44.332 42.059 -0.182 0.000 1.323 255 L HN 0.034 nan 8.230 nan 0.000 0.425 256 E N 1.938 122.059 120.200 -0.132 0.000 2.344 256 E HA 0.379 4.729 4.350 0.000 0.000 0.270 256 E C -1.147 175.350 176.600 -0.171 0.000 1.021 256 E CA 0.005 56.321 56.400 -0.141 0.000 0.887 256 E CB 0.876 30.490 29.700 -0.144 0.000 0.997 256 E HN 0.280 nan 8.360 nan 0.000 0.429 257 L N 2.728 123.854 121.223 -0.163 0.000 2.323 257 L HA 0.412 4.752 4.340 0.000 0.000 0.265 257 L C 0.198 176.967 176.870 -0.170 0.000 1.012 257 L CA -1.107 53.647 54.840 -0.144 0.000 0.820 257 L CB 1.532 43.544 42.059 -0.079 0.000 1.334 257 L HN 0.509 nan 8.230 nan 0.000 0.427 258 H N 0.929 119.981 119.070 -0.029 0.000 2.546 258 H HA 0.124 4.680 4.556 0.000 0.000 0.365 258 H C -1.640 173.679 175.328 -0.015 0.000 1.220 258 H CA -1.406 54.630 56.048 -0.020 0.000 1.386 258 H CB 1.271 31.022 29.762 -0.018 0.000 1.510 258 H HN 0.313 nan 8.280 nan 0.000 0.591 259 P HA -0.163 nan 4.420 nan 0.000 0.217 259 P C 0.872 178.206 177.300 0.057 0.000 1.148 259 P CA 1.485 64.622 63.100 0.062 0.000 0.828 259 P CB 0.221 31.952 31.700 0.051 0.000 0.783 260 N N -1.662 117.080 118.700 0.070 0.000 2.461 260 N HA 0.075 4.815 4.740 0.000 0.000 0.188 260 N C 1.239 176.786 175.510 0.062 0.000 1.134 260 N CA 0.902 53.985 53.050 0.056 0.000 0.878 260 N CB -0.829 37.679 38.487 0.035 0.000 0.972 260 N HN 0.204 nan 8.380 nan 0.000 0.456 261 G N -1.015 107.824 108.800 0.066 0.000 2.213 261 G HA2 -0.228 3.732 3.960 0.000 0.000 0.236 261 G HA3 -0.228 3.732 3.960 0.000 0.000 0.236 261 G C -0.415 174.521 174.900 0.060 0.000 0.991 261 G CA 0.026 45.156 45.100 0.051 0.000 0.629 261 G HN 0.268 nan 8.290 nan 0.000 0.517 262 L N 1.716 122.997 121.223 0.097 0.000 2.426 262 L HA 0.481 4.821 4.340 0.000 0.000 0.271 262 L C 1.277 178.235 176.870 0.147 0.000 1.169 262 L CA -0.458 54.452 54.840 0.116 0.000 0.836 262 L CB 0.662 42.779 42.059 0.097 0.000 1.112 262 L HN 0.241 nan 8.230 nan 0.000 0.465 263 I N 3.610 124.226 120.570 0.078 0.000 2.588 263 I HA 0.034 4.204 4.170 0.000 0.000 0.283 263 I C 0.670 176.811 176.117 0.041 0.000 1.119 263 I CA -0.274 61.032 61.300 0.009 0.000 1.419 263 I CB 0.099 38.087 38.000 -0.021 0.000 1.394 263 I HN 0.445 nan 8.210 nan 0.000 0.562 264 K N 5.315 125.649 120.400 -0.110 0.000 2.339 264 K HA 0.299 4.619 4.320 0.000 0.000 0.286 264 K C -0.109 176.472 176.600 -0.032 0.000 1.050 264 K CA -0.191 56.023 56.287 -0.122 0.000 0.956 264 K CB 0.713 33.042 32.500 -0.285 0.000 0.990 264 K HN 0.718 nan 8.250 nan 0.000 0.475 265 T N -0.785 113.787 114.554 0.030 0.000 2.896 265 T HA 0.324 4.674 4.350 0.000 0.000 0.297 265 T C -0.584 174.136 174.700 0.034 0.000 1.108 265 T CA -1.173 60.938 62.100 0.018 0.000 1.004 265 T CB 1.665 70.546 68.868 0.022 0.000 1.159 265 T HN 0.542 nan 8.240 nan 0.000 0.499 266 D N -0.208 120.220 120.400 0.048 0.000 2.539 266 D HA 0.194 4.834 4.640 0.000 0.000 0.276 266 D C 1.265 177.573 176.300 0.013 0.000 1.206 266 D CA -0.807 53.225 54.000 0.053 0.000 1.081 266 D CB 0.381 41.250 40.800 0.116 0.000 1.142 266 D HN 0.674 nan 8.370 nan 0.000 0.595 267 E N -0.712 119.432 120.200 -0.095 0.000 2.515 267 E HA -0.185 4.165 4.350 0.000 0.000 0.201 267 E C 0.256 176.683 176.600 -0.288 0.000 1.071 267 E CA 0.760 57.028 56.400 -0.220 0.000 0.880 267 E CB -0.542 28.954 29.700 -0.340 0.000 0.828 267 E HN 0.593 nan 8.360 nan 0.000 0.540 268 Y N 0.113 120.514 120.300 0.170 0.000 2.555 268 Y HA 0.286 4.836 4.550 0.000 0.000 0.259 268 Y C 0.792 176.868 175.900 0.294 0.000 1.179 268 Y CA -0.368 57.880 58.100 0.247 0.000 1.230 268 Y CB 0.398 38.998 38.460 0.233 0.000 1.146 268 Y HN -0.179 nan 8.280 nan 0.000 0.526 269 M N -1.187 118.585 119.600 0.286 0.000 2.908 269 M HA -0.283 4.197 4.480 0.000 0.000 0.191 269 M C -0.352 176.099 176.300 0.252 0.000 0.619 269 M CA 0.815 56.267 55.300 0.252 0.000 0.709 269 M CB -2.238 30.545 32.600 0.305 0.000 2.554 269 M HN 0.292 nan 8.290 nan 0.000 0.356 270 R N 1.085 121.665 120.500 0.133 0.000 2.438 270 R HA 0.477 4.817 4.340 0.000 0.000 0.287 270 R C 1.329 177.550 176.300 -0.132 0.000 1.077 270 R CA 0.531 56.514 56.100 -0.194 0.000 1.034 270 R CB 0.751 30.948 30.300 -0.172 0.000 0.993 270 R HN 0.444 nan 8.270 nan 0.000 0.459 271 T N -1.602 112.828 114.554 -0.206 0.000 2.865 271 T HA 0.043 4.393 4.350 0.000 0.000 0.302 271 T C 1.465 176.086 174.700 -0.132 0.000 1.078 271 T CA -0.143 61.875 62.100 -0.137 0.000 0.942 271 T CB 0.781 69.564 68.868 -0.142 0.000 1.387 271 T HN 0.548 nan 8.240 nan 0.000 0.557 272 S N -0.681 114.949 115.700 -0.116 0.000 2.474 272 S HA 0.021 4.491 4.470 0.000 0.000 0.235 272 S C 0.426 174.966 174.600 -0.101 0.000 0.997 272 S CA 0.166 58.306 58.200 -0.100 0.000 0.949 272 S CB -0.453 62.688 63.200 -0.098 0.000 0.766 272 S HN 0.685 nan 8.310 nan 0.000 0.517 273 E N 2.180 122.306 120.200 -0.124 0.000 2.191 273 E HA 0.483 4.833 4.350 0.000 0.000 0.274 273 E C -2.910 173.605 176.600 -0.141 0.000 0.948 273 E CA -3.005 53.327 56.400 -0.114 0.000 0.802 273 E CB 0.747 30.381 29.700 -0.109 0.000 1.137 273 E HN 0.111 nan 8.360 nan 0.000 0.397 274 P HA -0.031 nan 4.420 nan 0.000 0.262 274 P C -0.467 176.775 177.300 -0.096 0.000 1.182 274 P CA 0.531 63.584 63.100 -0.078 0.000 0.761 274 P CB 0.309 32.015 31.700 0.011 0.000 0.795 275 D N -0.785 119.563 120.400 -0.087 0.000 3.059 275 D HA -0.147 4.493 4.640 0.000 0.000 0.220 275 D C -0.191 176.111 176.300 0.004 0.000 1.169 275 D CA 0.843 54.870 54.000 0.045 0.000 0.902 275 D CB -1.362 39.587 40.800 0.249 0.000 1.116 275 D HN 0.280 nan 8.370 nan 0.000 0.417 276 V N -0.090 119.680 119.914 -0.240 0.000 2.531 276 V HA 0.664 4.784 4.120 0.000 0.000 0.301 276 V C -0.977 174.911 176.094 -0.344 0.000 1.034 276 V CA -0.753 61.450 62.300 -0.160 0.000 0.865 276 V CB 1.457 33.198 31.823 -0.137 0.000 0.995 276 V HN -0.043 nan 8.190 nan 0.000 0.424 277 F N 4.799 124.732 119.950 -0.028 0.000 2.522 277 F HA 0.921 5.448 4.527 0.000 0.000 0.324 277 F C 0.496 176.296 175.800 -0.000 0.000 1.077 277 F CA -0.116 57.886 58.000 0.004 0.000 0.944 277 F CB 2.273 41.289 39.000 0.027 0.000 1.175 277 F HN 0.780 nan 8.300 nan 0.000 0.468 278 A N 1.830 124.747 122.820 0.161 0.000 2.435 278 A HA 0.905 5.225 4.320 0.000 0.000 0.304 278 A C -1.630 176.012 177.584 0.096 0.000 1.064 278 A CA -0.722 51.376 52.037 0.102 0.000 0.727 278 A CB 1.738 20.760 19.000 0.036 0.000 1.284 278 A HN 0.597 nan 8.150 nan 0.000 0.415 279 V N 0.402 120.370 119.914 0.089 0.000 3.159 279 V HA 0.868 4.988 4.120 0.000 0.000 0.308 279 V C 0.675 176.810 176.094 0.069 0.000 1.190 279 V CA 0.816 63.154 62.300 0.064 0.000 1.037 279 V CB 2.014 33.893 31.823 0.094 0.000 1.060 279 V HN 2.609 nan 8.190 nan 0.000 0.437 280 G N 2.742 111.569 108.800 0.045 0.000 2.545 280 G HA2 -0.147 3.813 3.960 0.000 0.000 0.216 280 G HA3 -0.147 3.813 3.960 0.000 0.000 0.216 280 G C 0.060 174.992 174.900 0.052 0.000 1.314 280 G CA 0.290 45.432 45.100 0.070 0.000 0.906 280 G HN 0.664 nan 8.290 nan 0.000 0.563 281 D N 0.451 120.896 120.400 0.074 0.000 2.265 281 D HA 0.102 4.742 4.640 0.000 0.000 0.208 281 D C 2.479 178.813 176.300 0.057 0.000 0.977 281 D CA 1.883 55.919 54.000 0.061 0.000 0.871 281 D CB -0.409 40.441 40.800 0.083 0.000 0.925 281 D HN 0.988 nan 8.370 nan 0.000 0.485 282 A N 0.013 122.876 122.820 0.072 0.000 2.259 282 A HA 0.195 4.515 4.320 0.000 0.000 0.208 282 A C 1.008 178.622 177.584 0.050 0.000 1.201 282 A CA 0.549 52.627 52.037 0.069 0.000 0.824 282 A CB -0.348 18.705 19.000 0.088 0.000 0.838 282 A HN 0.284 nan 8.150 nan 0.000 0.485 283 T N -3.779 110.792 114.554 0.030 0.000 2.864 283 T HA 0.686 5.036 4.350 0.000 0.000 0.289 283 T C -0.525 174.165 174.700 -0.017 0.000 1.082 283 T CA -0.919 61.191 62.100 0.017 0.000 1.009 283 T CB 0.962 69.831 68.868 0.002 0.000 1.234 283 T HN -0.116 nan 8.240 nan 0.000 0.526 284 L N 0.900 122.106 121.223 -0.028 0.000 2.375 284 L HA 0.675 5.015 4.340 0.000 0.000 0.268 284 L C -0.019 176.814 176.870 -0.063 0.000 1.058 284 L CA -0.985 53.816 54.840 -0.064 0.000 0.803 284 L CB 1.319 43.322 42.059 -0.093 0.000 1.212 284 L HN 0.804 nan 8.230 nan 0.000 0.451 285 I N 0.760 121.300 120.570 -0.051 0.000 2.769 285 I HA 0.272 4.442 4.170 0.000 0.000 0.298 285 I C -0.121 176.032 176.117 0.060 0.000 1.128 285 I CA -0.863 60.415 61.300 -0.037 0.000 1.031 285 I CB 2.384 40.358 38.000 -0.044 0.000 1.235 285 I HN 0.562 nan 8.210 nan 0.000 0.423 286 K N 5.323 125.798 120.400 0.125 0.000 2.436 286 K HA -0.014 4.306 4.320 0.000 0.000 0.282 286 K C -1.638 175.086 176.600 0.207 0.000 1.044 286 K CA 0.152 56.531 56.287 0.153 0.000 1.028 286 K CB 0.321 32.917 32.500 0.160 0.000 0.919 286 K HN 0.483 nan 8.250 nan 0.000 0.474 287 Y N 4.991 125.302 120.300 0.018 0.000 2.491 287 Y HA 0.192 4.742 4.550 0.000 0.000 0.334 287 Y C 0.359 176.257 175.900 -0.004 0.000 0.969 287 Y CA -0.566 57.538 58.100 0.005 0.000 1.241 287 Y CB 0.518 38.972 38.460 -0.010 0.000 1.105 287 Y HN 0.763 nan 8.280 nan 0.000 0.503 288 N N 5.128 123.708 118.700 -0.199 0.000 2.166 288 N HA -0.124 4.616 4.740 0.000 0.000 0.186 288 N C -1.184 174.138 175.510 -0.312 0.000 1.019 288 N CA 1.190 54.114 53.050 -0.209 0.000 0.856 288 N CB -0.467 37.923 38.487 -0.161 0.000 0.993 288 N HN 0.507 nan 8.380 nan 0.000 0.426 289 P HA -0.147 nan 4.420 nan 0.000 0.216 289 P C 0.296 177.450 177.300 -0.244 0.000 1.150 289 P CA 1.407 64.254 63.100 -0.422 0.000 0.843 289 P CB 0.104 31.448 31.700 -0.594 0.000 0.787 290 A N -2.079 120.616 122.820 -0.208 0.000 2.571 290 A HA 0.247 4.567 4.320 0.000 0.000 0.274 290 A C 0.152 177.750 177.584 0.024 0.000 1.196 290 A CA 0.022 52.058 52.037 -0.002 0.000 0.957 290 A CB -0.681 18.408 19.000 0.148 0.000 1.150 290 A HN 0.027 nan 8.150 nan 0.000 0.539 291 D N -0.149 120.245 120.400 -0.011 0.000 2.692 291 D HA -0.137 4.503 4.640 0.000 0.000 0.233 291 D C 0.228 176.554 176.300 0.044 0.000 1.172 291 D CA 1.689 55.696 54.000 0.011 0.000 0.636 291 D CB -0.631 40.167 40.800 -0.003 0.000 1.028 291 D HN 0.470 nan 8.370 nan 0.000 0.419 292 T N -1.030 113.578 114.554 0.091 0.000 2.696 292 T HA 0.468 4.818 4.350 0.000 0.000 0.291 292 T C -1.575 173.180 174.700 0.091 0.000 1.095 292 T CA -0.799 61.349 62.100 0.079 0.000 1.026 292 T CB 1.379 70.293 68.868 0.075 0.000 1.390 292 T HN -0.058 nan 8.240 nan 0.000 0.513 293 E N 1.130 121.353 120.200 0.037 0.000 2.171 293 E HA 0.649 5.000 4.350 0.000 0.000 0.271 293 E C -1.063 175.506 176.600 -0.051 0.000 0.916 293 E CA -0.529 55.876 56.400 0.008 0.000 0.774 293 E CB 2.003 31.691 29.700 -0.020 0.000 1.128 293 E HN 0.375 nan 8.360 nan 0.000 0.403 294 V N 2.319 122.183 119.914 -0.083 0.000 3.007 294 V HA 0.266 4.386 4.120 0.000 0.000 0.311 294 V C -0.398 175.606 176.094 -0.151 0.000 1.120 294 V CA -1.093 61.100 62.300 -0.178 0.000 0.980 294 V CB 2.556 34.153 31.823 -0.377 0.000 1.033 294 V HN 0.575 nan 8.190 nan 0.000 0.429 295 N N 2.735 121.343 118.700 -0.153 0.000 2.420 295 N HA 0.491 5.231 4.740 0.000 0.000 0.249 295 N C -1.085 174.355 175.510 -0.116 0.000 1.033 295 N CA -0.020 52.963 53.050 -0.111 0.000 0.944 295 N CB 0.362 38.795 38.487 -0.090 0.000 1.113 295 N HN 0.584 nan 8.380 nan 0.000 0.502 296 I N 2.513 123.030 120.570 -0.088 0.000 2.466 296 I HA 0.318 4.488 4.170 0.000 0.000 0.279 296 I C -0.118 175.975 176.117 -0.041 0.000 1.033 296 I CA -0.939 60.315 61.300 -0.077 0.000 1.123 296 I CB 1.666 39.625 38.000 -0.069 0.000 1.237 296 I HN 0.556 nan 8.210 nan 0.000 0.460 297 A N 8.456 131.256 122.820 -0.034 0.000 2.981 297 A HA 0.608 4.928 4.320 0.000 0.000 0.280 297 A C -0.269 177.293 177.584 -0.036 0.000 1.743 297 A CA 0.200 52.228 52.037 -0.016 0.000 1.430 297 A CB -0.468 18.534 19.000 0.003 0.000 1.085 297 A HN 0.671 nan 8.150 nan 0.000 0.597 298 L N 0.532 121.728 121.223 -0.045 0.000 2.388 298 L HA 0.510 4.850 4.340 0.000 0.000 0.264 298 L C 1.440 178.247 176.870 -0.105 0.000 0.998 298 L CA -0.712 54.075 54.840 -0.087 0.000 0.817 298 L CB 1.976 43.987 42.059 -0.081 0.000 1.338 298 L HN 0.507 nan 8.230 nan 0.000 0.414 299 A N 0.704 123.397 122.820 -0.213 0.000 1.940 299 A HA -0.179 4.141 4.320 0.000 0.000 0.219 299 A C 2.102 179.543 177.584 -0.238 0.000 1.176 299 A CA 2.466 54.246 52.037 -0.429 0.000 0.631 299 A CB -0.885 17.594 19.000 -0.867 0.000 0.814 299 A HN 0.921 nan 8.150 nan 0.000 0.446 300 T N -1.163 113.310 114.554 -0.136 0.000 2.720 300 T HA -0.190 4.160 4.350 0.000 0.000 0.268 300 T C 1.674 176.393 174.700 0.030 0.000 1.037 300 T CA 1.501 63.578 62.100 -0.038 0.000 1.144 300 T CB -0.588 68.269 68.868 -0.020 0.000 0.864 300 T HN 0.426 nan 8.240 nan 0.000 0.444 301 N N 2.332 121.047 118.700 0.025 0.000 2.084 301 N HA 0.085 4.825 4.740 0.000 0.000 0.190 301 N C 2.291 177.827 175.510 0.043 0.000 1.030 301 N CA 1.591 54.676 53.050 0.059 0.000 0.849 301 N CB -0.938 37.566 38.487 0.028 0.000 1.012 301 N HN 0.601 nan 8.380 nan 0.000 0.423 302 A N 1.353 124.194 122.820 0.036 0.000 1.933 302 A HA -0.093 4.227 4.320 0.000 0.000 0.218 302 A C 2.235 179.890 177.584 0.119 0.000 1.175 302 A CA 1.140 53.222 52.037 0.076 0.000 0.628 302 A CB -0.363 18.712 19.000 0.126 0.000 0.814 302 A HN 0.233 nan 8.150 nan 0.000 0.444 303 R N -0.321 120.255 120.500 0.126 0.000 2.092 303 R HA -0.074 4.266 4.340 0.000 0.000 0.231 303 R C 2.151 178.549 176.300 0.164 0.000 1.119 303 R CA 1.589 57.778 56.100 0.150 0.000 0.970 303 R CB -0.224 30.153 30.300 0.128 0.000 0.864 303 R HN 0.499 nan 8.270 nan 0.000 0.440 304 K N 0.513 121.034 120.400 0.202 0.000 2.062 304 K HA -0.122 4.198 4.320 0.000 0.000 0.205 304 K C 2.205 179.053 176.600 0.413 0.000 1.051 304 K CA 1.154 57.654 56.287 0.354 0.000 0.941 304 K CB 0.009 32.770 32.500 0.435 0.000 0.719 304 K HN 0.207 nan 8.250 nan 0.000 0.440 305 Q N 0.027 119.907 119.800 0.132 0.000 2.096 305 Q HA -0.135 4.205 4.340 0.000 0.000 0.204 305 Q C 2.283 178.358 176.000 0.126 0.000 0.982 305 Q CA 1.505 57.286 55.803 -0.037 0.000 0.850 305 Q CB -0.318 28.309 28.738 -0.185 0.000 0.901 305 Q HN 0.472 nan 8.270 nan 0.000 0.422 306 G N 1.200 110.072 108.800 0.120 0.000 2.491 306 G HA2 -0.300 3.660 3.960 0.000 0.000 0.218 306 G HA3 -0.300 3.660 3.960 0.000 0.000 0.218 306 G C 1.389 176.334 174.900 0.074 0.000 1.180 306 G CA 0.765 45.922 45.100 0.095 0.000 0.774 306 G HN 0.214 nan 8.290 nan 0.000 0.562 307 R N -0.863 119.702 120.500 0.108 0.000 2.092 307 R HA 0.021 4.361 4.340 0.000 0.000 0.231 307 R C 2.382 178.690 176.300 0.013 0.000 1.119 307 R CA 0.973 57.094 56.100 0.036 0.000 0.970 307 R CB -0.469 29.854 30.300 0.039 0.000 0.864 307 R HN 0.406 nan 8.270 nan 0.000 0.440 308 F N 0.804 120.810 119.950 0.094 0.000 2.293 308 F HA -0.068 4.459 4.527 0.000 0.000 0.300 308 F C 2.475 178.317 175.800 0.070 0.000 1.086 308 F CA 1.005 59.085 58.000 0.134 0.000 1.375 308 F CB -0.273 38.897 39.000 0.283 0.000 1.045 308 F HN 0.049 nan 8.300 nan 0.000 0.516 309 A N -0.355 122.548 122.820 0.138 0.000 1.902 309 A HA -0.127 4.193 4.320 0.000 0.000 0.217 309 A C 2.327 179.723 177.584 -0.313 0.000 1.181 309 A CA 1.885 53.890 52.037 -0.055 0.000 0.623 309 A CB -1.150 17.826 19.000 -0.040 0.000 0.818 309 A HN 0.147 nan 8.150 nan 0.000 0.443 310 V N 0.190 119.983 119.914 -0.202 0.000 2.427 310 V HA -0.251 3.869 4.120 0.000 0.000 0.248 310 V C 2.354 178.373 176.094 -0.125 0.000 1.051 310 V CA 2.245 64.431 62.300 -0.190 0.000 1.048 310 V CB -0.700 31.059 31.823 -0.107 0.000 0.666 310 V HN 0.539 nan 8.190 nan 0.000 0.456 311 K N 0.446 120.768 120.400 -0.130 0.000 2.147 311 K HA -0.141 4.179 4.320 0.000 0.000 0.205 311 K C 1.260 177.845 176.600 -0.025 0.000 1.049 311 K CA 1.748 57.965 56.287 -0.115 0.000 0.936 311 K CB -0.241 32.106 32.500 -0.255 0.000 0.722 311 K HN 0.543 nan 8.250 nan 0.000 0.446 312 N N 0.272 118.975 118.700 0.004 0.000 2.251 312 N HA 0.041 4.781 4.740 0.000 0.000 0.217 312 N C 0.757 176.291 175.510 0.040 0.000 1.124 312 N CA -0.245 52.867 53.050 0.102 0.000 0.843 312 N CB 0.363 39.044 38.487 0.324 0.000 1.024 312 N HN -0.050 nan 8.380 nan 0.000 0.501 313 L N 0.994 122.124 121.223 -0.155 0.000 2.042 313 L HA -0.161 4.179 4.340 0.000 0.000 0.210 313 L C 1.677 178.592 176.870 0.075 0.000 1.076 313 L CA 1.945 56.652 54.840 -0.222 0.000 0.749 313 L CB 0.001 41.920 42.059 -0.233 0.000 0.893 313 L HN 0.251 nan 8.230 nan 0.000 0.432 314 E N -2.021 118.224 120.200 0.074 0.000 2.244 314 E HA 0.128 4.478 4.350 0.000 0.000 0.196 314 E C 0.175 176.824 176.600 0.081 0.000 0.939 314 E CA 0.107 56.560 56.400 0.088 0.000 0.884 314 E CB 0.568 30.311 29.700 0.073 0.000 0.850 314 E HN 0.408 nan 8.360 nan 0.000 0.481 315 E N 1.065 121.300 120.200 0.059 0.000 2.314 315 E HA 0.209 4.559 4.350 0.000 0.000 0.272 315 E C -2.670 173.908 176.600 -0.037 0.000 0.884 315 E CA -2.358 54.048 56.400 0.009 0.000 0.753 315 E CB 2.553 32.252 29.700 -0.001 0.000 1.213 315 E HN -0.120 nan 8.360 nan 0.000 0.432 316 P HA 0.013 nan 4.420 nan 0.000 0.263 316 P C 0.027 177.108 177.300 -0.364 0.000 1.601 316 P CA 0.345 63.088 63.100 -0.594 0.000 1.161 316 P CB 0.444 31.521 31.700 -1.038 0.000 1.730 317 V N 2.698 122.599 119.914 -0.021 0.000 3.556 317 V HA 0.241 4.361 4.120 0.000 0.000 0.287 317 V C 0.470 176.713 176.094 0.248 0.000 1.422 317 V CA 0.626 62.987 62.300 0.102 0.000 1.038 317 V CB -0.015 31.840 31.823 0.052 0.000 0.850 317 V HN 0.191 nan 8.190 nan 0.000 0.437 318 K N 2.313 122.965 120.400 0.420 0.000 2.756 318 K HA 0.402 4.722 4.320 0.000 0.000 0.218 318 K C -2.881 174.039 176.600 0.534 0.000 1.057 318 K CA -1.860 54.668 56.287 0.401 0.000 1.056 318 K CB 1.692 34.340 32.500 0.246 0.000 1.235 318 K HN 0.110 nan 8.250 nan 0.000 0.547 319 P HA -0.031 nan 4.420 nan 0.000 0.269 319 P C -0.384 176.933 177.300 0.028 0.000 1.209 319 P CA -0.334 62.749 63.100 -0.028 0.000 0.776 319 P CB 0.464 32.084 31.700 -0.134 0.000 0.876 320 F N 5.079 124.862 119.950 -0.278 0.000 2.538 320 F HA 0.150 4.677 4.527 0.000 0.000 0.371 320 F C -1.289 174.283 175.800 -0.380 0.000 1.087 320 F CA -1.731 55.932 58.000 -0.562 0.000 1.250 320 F CB 0.070 38.810 39.000 -0.433 0.000 1.110 320 F HN 0.283 nan 8.300 nan 0.000 0.570 321 P HA 0.145 nan 4.420 nan 0.000 0.221 321 P C -0.027 176.974 177.300 -0.499 0.000 1.150 321 P CA 1.276 64.009 63.100 -0.612 0.000 0.800 321 P CB -0.136 31.236 31.700 -0.547 0.000 0.787 322 G N -0.981 107.413 108.800 -0.676 0.000 2.662 322 G HA2 0.161 4.121 3.960 0.000 0.000 0.686 322 G HA3 0.161 4.121 3.960 0.000 0.000 0.686 322 G C -0.732 174.084 174.900 -0.140 0.000 1.271 322 G CA -0.533 44.467 45.100 -0.167 0.000 0.816 322 G HN 0.399 nan 8.290 nan 0.000 0.608 323 V N -2.954 116.988 119.914 0.045 0.000 3.167 323 V HA 0.922 5.042 4.120 0.000 0.000 0.310 323 V C 0.539 176.659 176.094 0.044 0.000 1.207 323 V CA -0.432 61.902 62.300 0.057 0.000 1.059 323 V CB 1.840 33.757 31.823 0.157 0.000 1.079 323 V HN 0.869 nan 8.190 nan 0.000 0.446 324 Q N 0.711 120.537 119.800 0.042 0.000 2.217 324 Q HA 0.491 4.831 4.340 0.000 0.000 0.217 324 Q C 1.247 177.354 176.000 0.178 0.000 0.844 324 Q CA 0.894 56.694 55.803 -0.004 0.000 0.957 324 Q CB 1.104 29.818 28.738 -0.039 0.000 1.127 324 Q HN 1.835 nan 8.270 nan 0.000 0.503 325 G N 0.447 109.376 108.800 0.214 0.000 2.149 325 G HA2 -0.250 3.710 3.960 0.000 0.000 0.235 325 G HA3 -0.250 3.710 3.960 0.000 0.000 0.235 325 G C -0.169 174.808 174.900 0.129 0.000 1.018 325 G CA 0.226 45.444 45.100 0.196 0.000 0.728 325 G HN 0.210 nan 8.290 nan 0.000 0.508 326 S N 0.306 116.060 115.700 0.090 0.000 2.549 326 S HA 0.625 5.095 4.470 0.000 0.000 0.283 326 S C 0.593 175.229 174.600 0.059 0.000 1.320 326 S CA 0.483 58.726 58.200 0.071 0.000 1.058 326 S CB 1.419 64.647 63.200 0.046 0.000 0.882 326 S HN 1.654 nan 8.310 nan 0.000 0.498 327 S N 1.150 116.897 115.700 0.079 0.000 2.607 327 S HA 0.946 5.416 4.470 0.000 0.000 0.273 327 S C -0.475 174.143 174.600 0.030 0.000 1.148 327 S CA -0.799 57.426 58.200 0.042 0.000 0.833 327 S CB 1.960 65.193 63.200 0.054 0.000 1.130 327 S HN 1.031 nan 8.310 nan 0.000 0.470 328 G N -0.394 108.372 108.800 -0.056 0.000 2.673 328 G HA2 0.686 4.646 3.960 0.000 0.000 0.292 328 G HA3 0.686 4.646 3.960 0.000 0.000 0.292 328 G C -2.157 172.479 174.900 -0.439 0.000 1.450 328 G CA -0.636 44.294 45.100 -0.283 0.000 0.837 328 G HN 1.236 nan 8.290 nan 0.000 0.505 329 L N -0.012 120.676 121.223 -0.892 0.000 2.794 329 L HA 0.834 5.174 4.340 0.000 0.000 0.261 329 L C -0.857 175.626 176.870 -0.646 0.000 0.989 329 L CA -0.394 53.995 54.840 -0.752 0.000 0.900 329 L CB 1.816 43.326 42.059 -0.916 0.000 1.473 329 L HN 1.410 nan 8.230 nan 0.000 0.414 330 A N 2.488 125.101 122.820 -0.345 0.000 2.292 330 A HA 0.789 5.109 4.320 0.000 0.000 0.319 330 A C -1.278 176.235 177.584 -0.118 0.000 1.206 330 A CA -0.481 51.457 52.037 -0.165 0.000 0.835 330 A CB 1.285 20.213 19.000 -0.119 0.000 1.164 330 A HN 0.605 nan 8.150 nan 0.000 0.505 331 V N 4.245 124.187 119.914 0.047 0.000 2.349 331 V HA 0.456 4.576 4.120 0.000 0.000 0.284 331 V C 0.193 176.410 176.094 0.205 0.000 1.014 331 V CA -0.075 62.259 62.300 0.057 0.000 0.826 331 V CB -0.837 31.105 31.823 0.198 0.000 1.009 331 V HN 1.015 nan 8.190 nan 0.000 0.431 332 F N 1.809 121.791 119.950 0.054 0.000 2.640 332 F HA -0.375 4.152 4.527 0.000 0.000 0.227 332 F C 1.746 177.561 175.800 0.026 0.000 1.481 332 F CA 2.208 60.234 58.000 0.043 0.000 1.964 332 F CB -0.911 38.131 39.000 0.070 0.000 0.564 332 F HN 0.515 nan 8.300 nan 0.000 0.224 333 D N -1.051 119.483 120.400 0.223 0.000 2.347 333 D HA 0.022 4.662 4.640 0.000 0.000 0.213 333 D C 0.036 176.261 176.300 -0.125 0.000 0.985 333 D CA 0.802 54.789 54.000 -0.021 0.000 0.879 333 D CB -0.202 40.502 40.800 -0.160 0.000 0.919 333 D HN 0.206 nan 8.370 nan 0.000 0.526 334 Y N 1.146 121.514 120.300 0.114 0.000 2.304 334 Y HA 0.259 4.809 4.550 0.000 0.000 0.328 334 Y C 0.660 176.618 175.900 0.098 0.000 1.123 334 Y CA -0.186 57.978 58.100 0.107 0.000 1.218 334 Y CB 0.941 39.457 38.460 0.094 0.000 1.207 334 Y HN -0.441 nan 8.280 nan 0.000 0.495 335 K N 4.852 125.388 120.400 0.228 0.000 2.358 335 K HA 0.467 4.788 4.320 0.000 0.000 0.260 335 K C -1.284 175.430 176.600 0.190 0.000 0.956 335 K CA -0.607 55.739 56.287 0.098 0.000 0.834 335 K CB 1.273 33.790 32.500 0.027 0.000 1.102 335 K HN 0.494 nan 8.250 nan 0.000 0.431 336 F N 0.382 120.370 119.950 0.063 0.000 2.611 336 F HA 0.907 5.434 4.527 0.000 0.000 0.324 336 F C -1.059 174.750 175.800 0.014 0.000 1.061 336 F CA -1.276 56.754 58.000 0.051 0.000 0.954 336 F CB 1.495 40.505 39.000 0.018 0.000 1.301 336 F HN 0.473 nan 8.300 nan 0.000 0.482 337 A N 1.254 124.231 122.820 0.261 0.000 2.574 337 A HA 0.822 5.142 4.320 0.000 0.000 0.297 337 A C -1.147 176.528 177.584 0.152 0.000 1.062 337 A CA -0.111 52.009 52.037 0.139 0.000 0.686 337 A CB 1.290 20.319 19.000 0.047 0.000 1.285 337 A HN 1.728 nan 8.150 nan 0.000 0.403 338 S N -0.043 115.738 115.700 0.134 0.000 2.579 338 S HA 0.911 5.381 4.470 0.000 0.000 0.272 338 S C -0.680 173.954 174.600 0.056 0.000 1.141 338 S CA -0.182 58.041 58.200 0.039 0.000 0.843 338 S CB 1.887 65.097 63.200 0.017 0.000 1.122 338 S HN 1.815 nan 8.310 nan 0.000 0.468 339 T N 0.085 114.648 114.554 0.016 0.000 2.889 339 T HA 0.707 5.057 4.350 0.000 0.000 0.315 339 T C 0.403 175.118 174.700 0.024 0.000 1.291 339 T CA 1.013 63.136 62.100 0.040 0.000 1.028 339 T CB 0.674 69.559 68.868 0.029 0.000 1.235 339 T HN 2.536 nan 8.240 nan 0.000 0.491 340 G N 2.362 111.191 108.800 0.049 0.000 2.601 340 G HA2 -0.177 3.783 3.960 0.000 0.000 0.252 340 G HA3 -0.177 3.783 3.960 0.000 0.000 0.252 340 G C -0.294 174.656 174.900 0.083 0.000 1.294 340 G CA -0.187 44.922 45.100 0.015 0.000 0.912 340 G HN 0.995 nan 8.290 nan 0.000 0.574 341 I N 2.413 123.011 120.570 0.047 0.000 2.556 341 I HA 0.282 4.452 4.170 0.000 0.000 0.284 341 I C 0.690 176.808 176.117 0.001 0.000 1.114 341 I CA -0.012 61.322 61.300 0.058 0.000 1.418 341 I CB 0.695 38.717 38.000 0.037 0.000 1.394 341 I HN 0.819 nan 8.210 nan 0.000 0.552 342 N N 3.961 122.651 118.700 -0.017 0.000 3.201 342 N HA 0.181 4.921 4.740 0.000 0.000 0.344 342 N C 0.343 175.824 175.510 -0.047 0.000 1.465 342 N CA -0.801 52.219 53.050 -0.050 0.000 0.731 342 N CB 0.363 38.799 38.487 -0.085 0.000 1.677 342 N HN 0.511 nan 8.380 nan 0.000 0.631 343 E N -0.542 119.627 120.200 -0.052 0.000 2.047 343 E HA -0.095 4.255 4.350 0.000 0.000 0.191 343 E C 1.298 177.865 176.600 -0.055 0.000 0.987 343 E CA 1.084 57.457 56.400 -0.046 0.000 0.799 343 E CB 0.001 29.679 29.700 -0.037 0.000 0.752 343 E HN 0.364 nan 8.360 nan 0.000 0.449 344 V N 1.327 121.196 119.914 -0.074 0.000 2.343 344 V HA -0.274 3.846 4.120 0.000 0.000 0.247 344 V C 2.545 178.587 176.094 -0.087 0.000 1.051 344 V CA 1.401 63.649 62.300 -0.088 0.000 1.036 344 V CB -0.383 31.369 31.823 -0.119 0.000 0.654 344 V HN 0.402 nan 8.190 nan 0.000 0.451 345 M N -0.253 119.296 119.600 -0.084 0.000 2.117 345 M HA -0.136 4.344 4.480 0.000 0.000 0.262 345 M C 2.383 178.666 176.300 -0.029 0.000 1.065 345 M CA 2.268 57.531 55.300 -0.063 0.000 1.114 345 M CB -1.364 31.227 32.600 -0.015 0.000 1.361 345 M HN 0.402 nan 8.290 nan 0.000 0.408 346 A N -0.452 122.355 122.820 -0.021 0.000 1.902 346 A HA -0.217 4.103 4.320 0.000 0.000 0.217 346 A C 2.060 179.629 177.584 -0.026 0.000 1.181 346 A CA 1.610 53.637 52.037 -0.016 0.000 0.623 346 A CB -0.683 18.302 19.000 -0.025 0.000 0.818 346 A HN 0.623 nan 8.150 nan 0.000 0.443 347 Q N -0.741 119.037 119.800 -0.036 0.000 2.050 347 Q HA -0.187 4.153 4.340 0.000 0.000 0.202 347 Q C 2.236 178.212 176.000 -0.040 0.000 0.980 347 Q CA 1.720 57.501 55.803 -0.038 0.000 0.840 347 Q CB -0.194 28.518 28.738 -0.043 0.000 0.898 347 Q HN 0.703 nan 8.270 nan 0.000 0.424 348 K N 0.771 121.140 120.400 -0.051 0.000 2.057 348 K HA -0.128 4.192 4.320 0.000 0.000 0.207 348 K C 1.744 178.318 176.600 -0.044 0.000 1.049 348 K CA 1.032 57.284 56.287 -0.057 0.000 0.931 348 K CB 0.036 32.486 32.500 -0.082 0.000 0.714 348 K HN 0.173 nan 8.250 nan 0.000 0.440 349 L N -0.441 120.763 121.223 -0.031 0.000 2.558 349 L HA 0.153 4.493 4.340 0.000 0.000 0.225 349 L C 0.923 177.789 176.870 -0.008 0.000 1.128 349 L CA 0.359 55.191 54.840 -0.013 0.000 0.868 349 L CB 0.168 42.237 42.059 0.017 0.000 1.006 349 L HN 0.483 nan 8.230 nan 0.000 0.454 350 G N 0.910 109.702 108.800 -0.014 0.000 2.246 350 G HA2 -0.250 3.710 3.960 0.000 0.000 0.273 350 G HA3 -0.250 3.710 3.960 0.000 0.000 0.273 350 G C 0.121 175.015 174.900 -0.010 0.000 1.055 350 G CA 0.016 45.108 45.100 -0.013 0.000 0.851 350 G HN 0.142 nan 8.290 nan 0.000 0.500 351 K N 0.394 120.789 120.400 -0.009 0.000 2.185 351 K HA 0.392 4.712 4.320 0.000 0.000 0.269 351 K C 0.074 176.661 176.600 -0.021 0.000 0.987 351 K CA -0.552 55.730 56.287 -0.009 0.000 0.865 351 K CB 1.101 33.602 32.500 0.002 0.000 1.090 351 K HN 0.222 nan 8.250 nan 0.000 0.450 352 E N 1.751 121.936 120.200 -0.026 0.000 2.259 352 E HA 0.211 4.561 4.350 0.000 0.000 0.281 352 E C -0.078 176.486 176.600 -0.060 0.000 1.027 352 E CA -0.067 56.309 56.400 -0.040 0.000 0.838 352 E CB 1.473 31.153 29.700 -0.034 0.000 1.066 352 E HN 0.728 nan 8.360 nan 0.000 0.401 353 T N 0.263 114.764 114.554 -0.088 0.000 2.838 353 T HA 0.645 4.995 4.350 0.000 0.000 0.292 353 T C -0.263 174.303 174.700 -0.223 0.000 1.113 353 T CA -0.967 61.046 62.100 -0.145 0.000 1.008 353 T CB 2.248 71.046 68.868 -0.117 0.000 1.259 353 T HN 0.152 nan 8.240 nan 0.000 0.520 354 K N -0.277 119.865 120.400 -0.430 0.000 2.443 354 K HA 0.844 5.164 4.320 0.000 0.000 0.251 354 K C -1.174 175.069 176.600 -0.594 0.000 0.972 354 K CA -1.080 54.875 56.287 -0.553 0.000 0.833 354 K CB 2.515 34.506 32.500 -0.848 0.000 1.317 354 K HN 1.017 nan 8.250 nan 0.000 0.441 355 A N 0.508 123.171 122.820 -0.262 0.000 2.606 355 A HA 0.667 4.987 4.320 0.000 0.000 0.293 355 A C -1.403 176.274 177.584 0.154 0.000 1.082 355 A CA -0.730 51.310 52.037 0.005 0.000 0.685 355 A CB 1.436 20.447 19.000 0.019 0.000 1.284 355 A HN 0.399 nan 8.150 nan 0.000 0.408 356 V N -1.486 118.566 119.914 0.231 0.000 2.789 356 V HA 0.921 5.041 4.120 0.000 0.000 0.311 356 V C -0.504 175.702 176.094 0.187 0.000 1.073 356 V CA -0.441 61.972 62.300 0.188 0.000 0.921 356 V CB 1.402 33.337 31.823 0.186 0.000 1.009 356 V HN 0.900 nan 8.190 nan 0.000 0.426 357 T N 3.360 118.003 114.554 0.149 0.000 2.807 357 T HA 0.724 5.074 4.350 0.000 0.000 0.279 357 T C -0.547 174.225 174.700 0.120 0.000 0.993 357 T CA -0.473 61.726 62.100 0.164 0.000 0.970 357 T CB 1.683 70.624 68.868 0.122 0.000 0.950 357 T HN 0.740 nan 8.240 nan 0.000 0.441 358 V N 3.519 123.520 119.914 0.146 0.000 2.540 358 V HA 0.563 4.683 4.120 0.000 0.000 0.302 358 V C -0.591 175.504 176.094 0.000 0.000 1.035 358 V CA -0.739 61.599 62.300 0.063 0.000 0.873 358 V CB 2.000 33.867 31.823 0.074 0.000 0.992 358 V HN 0.738 nan 8.190 nan 0.000 0.428 359 V N 5.573 125.411 119.914 -0.127 0.000 2.409 359 V HA 0.688 4.808 4.120 0.000 0.000 0.290 359 V C -0.280 175.650 176.094 -0.274 0.000 1.017 359 V CA -0.335 61.755 62.300 -0.349 0.000 0.841 359 V CB 1.251 32.761 31.823 -0.522 0.000 1.003 359 V HN 1.099 nan 8.190 nan 0.000 0.426 360 E N 2.158 122.220 120.200 -0.231 0.000 2.432 360 E HA 0.400 4.750 4.350 0.000 0.000 0.279 360 E C -1.848 174.695 176.600 -0.095 0.000 1.099 360 E CA -1.132 55.178 56.400 -0.150 0.000 0.859 360 E CB 1.214 30.863 29.700 -0.086 0.000 1.402 360 E HN 0.331 nan 8.360 nan 0.000 0.451 361 D N 1.074 121.435 120.400 -0.065 0.000 2.424 361 D HA 0.016 4.656 4.640 0.000 0.000 0.244 361 D C 0.292 176.603 176.300 0.018 0.000 1.134 361 D CA 0.292 54.278 54.000 -0.024 0.000 0.881 361 D CB 0.362 41.115 40.800 -0.078 0.000 1.191 361 D HN 0.554 nan 8.370 nan 0.000 0.445 362 Y N 1.219 121.497 120.300 -0.037 0.000 2.511 362 Y HA 0.291 4.841 4.550 0.000 0.000 0.279 362 Y C -0.074 175.815 175.900 -0.019 0.000 1.157 362 Y CA -0.171 57.919 58.100 -0.016 0.000 1.300 362 Y CB 0.088 38.558 38.460 0.017 0.000 1.052 362 Y HN 0.145 nan 8.280 nan 0.000 0.529 363 L N 1.151 122.029 121.223 -0.576 0.000 2.319 363 L HA 0.432 4.772 4.340 0.000 0.000 0.267 363 L C -0.012 176.660 176.870 -0.330 0.000 1.011 363 L CA -1.365 53.171 54.840 -0.507 0.000 0.818 363 L CB 1.941 43.597 42.059 -0.671 0.000 1.316 363 L HN 0.032 nan 8.230 nan 0.000 0.432 364 M N 0.788 120.189 119.600 -0.331 0.000 2.250 364 M HA -0.051 4.429 4.480 0.000 0.000 0.325 364 M C 0.935 176.982 176.300 -0.420 0.000 1.084 364 M CA 0.044 55.149 55.300 -0.325 0.000 1.161 364 M CB 0.319 32.711 32.600 -0.347 0.000 1.481 364 M HN 0.581 nan 8.290 nan 0.000 0.449 365 D N 1.591 121.869 120.400 -0.203 0.000 2.158 365 D HA -0.195 4.445 4.640 0.000 0.000 0.197 365 D C 1.455 177.696 176.300 -0.098 0.000 0.995 365 D CA 1.893 55.829 54.000 -0.108 0.000 0.846 365 D CB -0.028 40.777 40.800 0.009 0.000 0.941 365 D HN 0.600 nan 8.370 nan 0.000 0.456 366 F N -0.395 119.547 119.950 -0.013 0.000 2.604 366 F HA 0.134 4.661 4.527 0.000 0.000 0.298 366 F C 0.679 176.466 175.800 -0.021 0.000 1.131 366 F CA -0.267 57.727 58.000 -0.011 0.000 1.457 366 F CB -0.887 38.113 39.000 -0.000 0.000 1.095 366 F HN -0.237 nan 8.300 nan 0.000 0.574 367 N N 3.669 122.029 118.700 -0.568 0.000 2.408 367 N HA 0.132 4.872 4.740 0.000 0.000 0.257 367 N C -1.582 173.816 175.510 -0.188 0.000 1.064 367 N CA -2.422 50.414 53.050 -0.356 0.000 0.952 367 N CB 1.105 39.290 38.487 -0.504 0.000 1.093 367 N HN -0.023 nan 8.380 nan 0.000 0.490 368 P HA -0.045 nan 4.420 nan 0.000 0.225 368 P C -0.154 177.104 177.300 -0.071 0.000 1.148 368 P CA 0.842 63.908 63.100 -0.058 0.000 0.779 368 P CB 0.504 32.191 31.700 -0.021 0.000 0.780 369 D N 0.313 120.653 120.400 -0.100 0.000 2.349 369 D HA -0.008 4.632 4.640 0.000 0.000 0.224 369 D C 0.892 177.124 176.300 -0.112 0.000 1.029 369 D CA 0.293 54.243 54.000 -0.084 0.000 0.879 369 D CB -0.263 40.486 40.800 -0.085 0.000 0.906 369 D HN 0.460 nan 8.370 nan 0.000 0.528 370 K N 0.724 121.017 120.400 -0.179 0.000 2.469 370 K HA 0.110 4.430 4.320 0.000 0.000 0.274 370 K C 0.061 176.629 176.600 -0.053 0.000 0.983 370 K CA 0.198 56.349 56.287 -0.227 0.000 0.974 370 K CB 0.858 33.223 32.500 -0.225 0.000 0.913 370 K HN -0.081 nan 8.250 nan 0.000 0.493 371 Q N 1.106 120.944 119.800 0.064 0.000 2.418 371 Q HA 0.255 4.595 4.340 0.000 0.000 0.282 371 Q C -1.181 174.944 176.000 0.209 0.000 1.044 371 Q CA -1.183 54.726 55.803 0.177 0.000 0.813 371 Q CB 2.477 31.376 28.738 0.269 0.000 1.428 371 Q HN 0.458 nan 8.270 nan 0.000 0.402 372 K N 0.719 121.177 120.400 0.097 0.000 2.355 372 K HA 0.521 4.841 4.320 0.000 0.000 0.270 372 K C -0.750 175.869 176.600 0.032 0.000 1.003 372 K CA 0.117 56.371 56.287 -0.056 0.000 0.957 372 K CB 0.869 33.196 32.500 -0.289 0.000 0.939 372 K HN 0.640 nan 8.250 nan 0.000 0.482 373 A N 3.278 126.057 122.820 -0.068 0.000 2.515 373 A HA 0.551 4.871 4.320 0.000 0.000 0.298 373 A C -1.606 175.997 177.584 0.031 0.000 1.059 373 A CA -0.816 51.320 52.037 0.165 0.000 0.698 373 A CB 1.158 20.272 19.000 0.190 0.000 1.289 373 A HN 0.669 nan 8.150 nan 0.000 0.404 374 W N 1.323 122.722 121.300 0.164 0.000 2.478 374 W HA 0.625 5.285 4.660 0.000 0.000 0.318 374 W C -1.332 175.380 176.519 0.322 0.000 1.062 374 W CA -0.375 57.020 57.345 0.084 0.000 1.210 374 W CB 1.905 31.233 29.460 -0.220 0.000 1.325 374 W HN 0.653 nan 8.180 nan 0.000 0.496 375 F N 3.323 123.468 119.950 0.326 0.000 2.574 375 F HA 0.376 4.903 4.527 0.000 0.000 0.313 375 F C -0.891 175.113 175.800 0.341 0.000 1.130 375 F CA -0.943 57.267 58.000 0.351 0.000 0.936 375 F CB 1.669 40.788 39.000 0.198 0.000 1.219 375 F HN 0.163 nan 8.300 nan 0.000 0.445 376 K N 6.326 126.788 120.400 0.103 0.000 2.376 376 K HA 0.662 4.982 4.320 0.000 0.000 0.257 376 K C -2.239 174.352 176.600 -0.016 0.000 0.939 376 K CA -0.847 55.545 56.287 0.175 0.000 0.809 376 K CB 1.727 34.412 32.500 0.307 0.000 1.121 376 K HN 0.677 nan 8.250 nan 0.000 0.425 377 L N 5.166 126.499 121.223 0.183 0.000 2.313 377 L HA 0.472 4.812 4.340 0.000 0.000 0.283 377 L C -1.482 175.530 176.870 0.235 0.000 1.013 377 L CA -0.565 54.405 54.840 0.217 0.000 0.816 377 L CB 1.831 44.103 42.059 0.355 0.000 1.236 377 L HN 0.418 nan 8.230 nan 0.000 0.419 378 V N 6.117 126.131 119.914 0.167 0.000 2.459 378 V HA 0.578 4.698 4.120 0.000 0.000 0.295 378 V C -0.796 175.411 176.094 0.188 0.000 1.029 378 V CA -0.501 61.863 62.300 0.106 0.000 0.874 378 V CB 1.177 33.010 31.823 0.016 0.000 0.985 378 V HN 0.754 nan 8.190 nan 0.000 0.438 379 Y N 0.612 120.925 120.300 0.022 0.000 2.615 379 Y HA 0.705 5.255 4.550 0.000 0.000 0.341 379 Y C -0.737 175.170 175.900 0.012 0.000 1.089 379 Y CA -1.933 56.178 58.100 0.018 0.000 1.049 379 Y CB 1.135 39.612 38.460 0.027 0.000 1.296 379 Y HN 0.581 nan 8.280 nan 0.000 0.470 380 D N 3.615 124.105 120.400 0.148 0.000 2.343 380 D HA 0.263 4.903 4.640 0.000 0.000 0.255 380 D C -1.557 174.801 176.300 0.095 0.000 1.187 380 D CA -2.093 51.942 54.000 0.059 0.000 0.875 380 D CB 1.265 42.105 40.800 0.067 0.000 1.136 380 D HN 0.371 nan 8.370 nan 0.000 0.469 381 P HA -0.168 nan 4.420 nan 0.000 0.219 381 P C 0.529 177.873 177.300 0.073 0.000 1.146 381 P CA 1.220 64.335 63.100 0.025 0.000 0.808 381 P CB 0.371 32.047 31.700 -0.041 0.000 0.779 382 E N -0.472 119.760 120.200 0.054 0.000 2.075 382 E HA -0.049 4.301 4.350 0.000 0.000 0.190 382 E C 2.017 178.653 176.600 0.061 0.000 0.969 382 E CA 1.694 58.124 56.400 0.050 0.000 0.815 382 E CB -0.325 29.393 29.700 0.031 0.000 0.776 382 E HN 0.334 nan 8.360 nan 0.000 0.457 383 T N -1.817 112.776 114.554 0.066 0.000 3.057 383 T HA -0.043 4.307 4.350 0.000 0.000 0.254 383 T C 1.320 176.064 174.700 0.074 0.000 1.094 383 T CA 0.895 63.030 62.100 0.059 0.000 1.088 383 T CB -0.076 68.819 68.868 0.045 0.000 0.934 383 T HN 0.247 nan 8.240 nan 0.000 0.497 384 T N -1.037 113.596 114.554 0.131 0.000 4.543 384 T HA -0.274 4.076 4.350 0.000 0.000 0.313 384 T C -0.060 174.707 174.700 0.111 0.000 1.051 384 T CA 1.072 63.272 62.100 0.167 0.000 2.160 384 T CB -2.684 66.203 68.868 0.032 0.000 1.904 384 T HN 0.738 nan 8.240 nan 0.000 0.924 385 Q N 0.436 120.298 119.800 0.104 0.000 2.392 385 Q HA 0.482 4.822 4.340 0.000 0.000 0.262 385 Q C 0.847 176.913 176.000 0.111 0.000 1.003 385 Q CA -0.619 55.230 55.803 0.077 0.000 0.888 385 Q CB 0.403 29.171 28.738 0.050 0.000 1.260 385 Q HN 0.481 nan 8.270 nan 0.000 0.435 386 I N 3.354 123.976 120.570 0.086 0.000 2.556 386 I HA -0.083 4.087 4.170 0.000 0.000 0.284 386 I C 0.835 176.990 176.117 0.063 0.000 1.114 386 I CA 0.779 62.140 61.300 0.102 0.000 1.418 386 I CB 0.264 38.316 38.000 0.087 0.000 1.394 386 I HN 0.726 nan 8.210 nan 0.000 0.552 387 L N 4.881 126.144 121.223 0.067 0.000 2.642 387 L HA 0.410 4.750 4.340 0.000 0.000 0.233 387 L C 0.883 177.748 176.870 -0.007 0.000 1.077 387 L CA 0.073 54.919 54.840 0.010 0.000 0.879 387 L CB 0.678 42.742 42.059 0.008 0.000 1.151 387 L HN 0.802 nan 8.230 nan 0.000 0.495 388 G N -0.299 108.512 108.800 0.018 0.000 2.451 388 G HA2 0.662 4.622 3.960 0.000 0.000 0.292 388 G HA3 0.662 4.622 3.960 0.000 0.000 0.292 388 G C -2.185 172.706 174.900 -0.016 0.000 1.427 388 G CA 0.153 45.250 45.100 -0.005 0.000 0.792 388 G HN 0.051 nan 8.290 nan 0.000 0.498 389 A N -0.485 122.287 122.820 -0.081 0.000 2.604 389 A HA 0.877 5.197 4.320 0.000 0.000 0.295 389 A C -1.138 176.264 177.584 -0.303 0.000 1.067 389 A CA -0.539 51.366 52.037 -0.220 0.000 0.683 389 A CB 1.838 20.691 19.000 -0.245 0.000 1.281 389 A HN 0.783 nan 8.150 nan 0.000 0.407 390 Q N -0.242 119.273 119.800 -0.475 0.000 2.359 390 Q HA 0.684 5.024 4.340 0.000 0.000 0.274 390 Q C -1.267 174.471 176.000 -0.436 0.000 1.074 390 Q CA -0.757 54.737 55.803 -0.515 0.000 0.810 390 Q CB 2.905 31.095 28.738 -0.913 0.000 1.342 390 Q HN 0.972 nan 8.270 nan 0.000 0.427 391 L N -0.904 120.233 121.223 -0.143 0.000 2.424 391 L HA 0.887 5.227 4.340 0.000 0.000 0.258 391 L C -1.253 175.851 176.870 0.389 0.000 0.995 391 L CA -0.757 54.225 54.840 0.237 0.000 0.821 391 L CB 2.310 44.540 42.059 0.285 0.000 1.383 391 L HN 0.803 nan 8.230 nan 0.000 0.410 392 M N 2.043 121.982 119.600 0.564 0.000 2.465 392 M HA 0.783 5.263 4.480 0.000 0.000 0.284 392 M C -1.581 175.061 176.300 0.570 0.000 1.212 392 M CA 0.041 55.645 55.300 0.506 0.000 0.910 392 M CB 2.112 34.981 32.600 0.449 0.000 1.725 392 M HN 1.048 nan 8.290 nan 0.000 0.477 393 S N 1.398 117.386 115.700 0.479 0.000 2.578 393 S HA 0.400 4.870 4.470 0.000 0.000 0.272 393 S C -0.444 174.302 174.600 0.242 0.000 1.145 393 S CA -0.665 57.801 58.200 0.444 0.000 0.835 393 S CB 1.923 65.249 63.200 0.210 0.000 1.104 393 S HN 0.911 nan 8.310 nan 0.000 0.458 394 K N 0.814 121.262 120.400 0.081 0.000 2.365 394 K HA 0.199 4.519 4.320 0.000 0.000 0.199 394 K C 0.841 177.426 176.600 -0.024 0.000 1.045 394 K CA 0.887 57.108 56.287 -0.110 0.000 0.962 394 K CB -0.088 32.294 32.500 -0.198 0.000 0.759 394 K HN 0.576 nan 8.250 nan 0.000 0.469 395 A N 1.803 124.621 122.820 -0.004 0.000 2.316 395 A HA 0.077 4.397 4.320 0.000 0.000 0.284 395 A C -0.573 176.970 177.584 -0.069 0.000 1.115 395 A CA -0.509 51.495 52.037 -0.055 0.000 0.812 395 A CB 0.516 19.405 19.000 -0.185 0.000 1.064 395 A HN 0.050 nan 8.150 nan 0.000 0.489 396 D N 1.856 122.228 120.400 -0.048 0.000 2.402 396 D HA 0.302 4.942 4.640 0.000 0.000 0.235 396 D C 0.201 176.476 176.300 -0.042 0.000 1.226 396 D CA 0.202 54.187 54.000 -0.025 0.000 0.918 396 D CB -0.006 40.792 40.800 -0.003 0.000 1.043 396 D HN 0.384 nan 8.370 nan 0.000 0.506 397 L N 2.833 124.032 121.223 -0.041 0.000 2.857 397 L HA 0.075 4.415 4.340 0.000 0.000 0.249 397 L C 2.219 179.111 176.870 0.038 0.000 1.172 397 L CA 0.021 54.844 54.840 -0.029 0.000 0.980 397 L CB 0.086 42.100 42.059 -0.075 0.000 1.299 397 L HN 0.363 nan 8.230 nan 0.000 0.535 398 T N -2.286 112.291 114.554 0.038 0.000 2.803 398 T HA -0.197 4.153 4.350 0.000 0.000 0.269 398 T C 1.947 176.672 174.700 0.042 0.000 1.052 398 T CA 1.147 63.273 62.100 0.044 0.000 1.136 398 T CB -0.151 68.720 68.868 0.005 0.000 0.864 398 T HN 0.306 nan 8.240 nan 0.000 0.467 399 A N 2.221 125.061 122.820 0.035 0.000 2.131 399 A HA -0.103 4.217 4.320 0.000 0.000 0.220 399 A C 2.340 179.942 177.584 0.031 0.000 1.158 399 A CA 1.272 53.329 52.037 0.033 0.000 0.665 399 A CB -0.769 18.255 19.000 0.038 0.000 0.795 399 A HN 0.575 nan 8.150 nan 0.000 0.460 400 N N -0.421 118.300 118.700 0.035 0.000 2.381 400 N HA -0.111 4.629 4.740 0.000 0.000 0.182 400 N C 1.399 176.951 175.510 0.071 0.000 1.025 400 N CA 1.076 54.136 53.050 0.018 0.000 0.888 400 N CB -0.230 38.279 38.487 0.035 0.000 0.965 400 N HN 0.485 nan 8.380 nan 0.000 0.438 401 I N 1.897 122.521 120.570 0.090 0.000 2.614 401 I HA -0.159 4.011 4.170 0.000 0.000 0.258 401 I C 1.425 177.578 176.117 0.060 0.000 1.189 401 I CA 0.894 62.245 61.300 0.085 0.000 1.462 401 I CB -0.277 37.760 38.000 0.061 0.000 1.092 401 I HN 0.118 nan 8.210 nan 0.000 0.442 402 N N 0.172 118.898 118.700 0.045 0.000 2.166 402 N HA -0.156 4.584 4.740 0.000 0.000 0.186 402 N C 1.933 177.470 175.510 0.046 0.000 1.019 402 N CA 1.072 54.145 53.050 0.039 0.000 0.856 402 N CB -0.234 38.273 38.487 0.033 0.000 0.993 402 N HN 0.415 nan 8.380 nan 0.000 0.426 403 A N 1.243 124.090 122.820 0.044 0.000 1.930 403 A HA -0.074 4.246 4.320 0.000 0.000 0.217 403 A C 1.995 179.634 177.584 0.092 0.000 1.175 403 A CA 0.893 52.969 52.037 0.064 0.000 0.627 403 A CB -0.304 18.699 19.000 0.005 0.000 0.815 403 A HN 0.132 nan 8.150 nan 0.000 0.443 404 I N -0.202 120.427 120.570 0.097 0.000 2.315 404 I HA -0.140 4.030 4.170 0.000 0.000 0.248 404 I C 2.682 178.840 176.117 0.068 0.000 1.117 404 I CA 1.712 63.078 61.300 0.111 0.000 1.404 404 I CB -1.455 36.625 38.000 0.134 0.000 1.071 404 I HN 0.406 nan 8.210 nan 0.000 0.419 405 S N 1.170 116.899 115.700 0.049 0.000 2.359 405 S HA -0.149 4.321 4.470 0.000 0.000 0.224 405 S C 2.141 176.752 174.600 0.018 0.000 1.035 405 S CA 1.286 59.500 58.200 0.024 0.000 1.018 405 S CB -0.200 63.014 63.200 0.023 0.000 0.876 405 S HN 0.385 nan 8.310 nan 0.000 0.448 406 L N 0.915 122.158 121.223 0.033 0.000 2.093 406 L HA -0.055 4.285 4.340 0.000 0.000 0.208 406 L C 2.985 179.878 176.870 0.038 0.000 1.085 406 L CA 1.169 56.028 54.840 0.032 0.000 0.755 406 L CB -0.821 41.267 42.059 0.048 0.000 0.904 406 L HN 0.431 nan 8.230 nan 0.000 0.435 407 A N 0.457 123.314 122.820 0.061 0.000 1.933 407 A HA -0.184 4.136 4.320 0.000 0.000 0.218 407 A C 2.197 179.803 177.584 0.037 0.000 1.175 407 A CA 1.514 53.591 52.037 0.066 0.000 0.628 407 A CB -0.586 18.474 19.000 0.100 0.000 0.814 407 A HN 0.354 nan 8.150 nan 0.000 0.444 408 I N -0.916 119.666 120.570 0.020 0.000 2.202 408 I HA -0.290 3.881 4.170 0.000 0.000 0.242 408 I C 2.798 178.897 176.117 -0.030 0.000 1.091 408 I CA 1.747 63.040 61.300 -0.011 0.000 1.368 408 I CB -0.407 37.569 38.000 -0.039 0.000 1.058 408 I HN 0.498 nan 8.210 nan 0.000 0.410 409 Q N 1.110 120.890 119.800 -0.033 0.000 2.096 409 Q HA -0.226 4.114 4.340 0.000 0.000 0.204 409 Q C 2.093 178.077 176.000 -0.027 0.000 0.982 409 Q CA 1.970 57.747 55.803 -0.044 0.000 0.850 409 Q CB -0.100 28.611 28.738 -0.045 0.000 0.901 409 Q HN 0.561 nan 8.270 nan 0.000 0.422 410 A N 0.064 122.880 122.820 -0.007 0.000 2.238 410 A HA 0.001 4.321 4.320 0.000 0.000 0.208 410 A C 0.247 177.834 177.584 0.005 0.000 1.177 410 A CA 0.391 52.429 52.037 0.002 0.000 0.804 410 A CB 0.141 19.151 19.000 0.016 0.000 0.823 410 A HN 0.351 nan 8.150 nan 0.000 0.482 411 K N -1.281 119.121 120.400 0.003 0.000 3.117 411 K HA -0.175 4.145 4.320 0.000 0.000 0.269 411 K C -0.150 176.462 176.600 0.019 0.000 1.098 411 K CA 1.001 57.292 56.287 0.007 0.000 0.785 411 K CB -2.323 30.179 32.500 0.003 0.000 1.242 411 K HN 0.652 nan 8.250 nan 0.000 0.491 412 M N 0.396 120.012 119.600 0.028 0.000 2.198 412 M HA 0.061 4.541 4.480 0.000 0.000 0.315 412 M C 1.424 177.745 176.300 0.035 0.000 1.134 412 M CA 0.547 55.868 55.300 0.034 0.000 1.171 412 M CB 0.582 33.210 32.600 0.047 0.000 1.413 412 M HN 0.307 nan 8.290 nan 0.000 0.467 413 T N -2.251 112.319 114.554 0.027 0.000 2.938 413 T HA 0.494 4.844 4.350 0.000 0.000 0.285 413 T C 1.110 175.800 174.700 -0.016 0.000 1.028 413 T CA -0.981 61.126 62.100 0.012 0.000 1.005 413 T CB 0.679 69.552 68.868 0.009 0.000 1.157 413 T HN 0.712 nan 8.240 nan 0.000 0.550 414 I N -1.409 119.112 120.570 -0.083 0.000 2.286 414 I HA -0.062 4.108 4.170 0.000 0.000 0.248 414 I C 2.344 178.393 176.117 -0.114 0.000 1.115 414 I CA 1.297 62.506 61.300 -0.151 0.000 1.392 414 I CB -0.575 37.214 38.000 -0.351 0.000 1.065 414 I HN 0.701 nan 8.210 nan 0.000 0.418 415 E N 1.465 121.630 120.200 -0.059 0.000 2.072 415 E HA -0.215 4.135 4.350 0.000 0.000 0.191 415 E C 1.764 178.398 176.600 0.057 0.000 0.985 415 E CA 1.455 57.864 56.400 0.014 0.000 0.801 415 E CB 0.007 29.756 29.700 0.082 0.000 0.750 415 E HN 0.557 nan 8.360 nan 0.000 0.452 416 D N 0.464 120.889 120.400 0.042 0.000 2.123 416 D HA -0.167 4.473 4.640 0.000 0.000 0.196 416 D C 2.046 178.355 176.300 0.016 0.000 0.992 416 D CA 0.898 54.927 54.000 0.049 0.000 0.833 416 D CB -0.095 40.727 40.800 0.038 0.000 0.954 416 D HN 0.256 nan 8.370 nan 0.000 0.455 417 L N 0.570 121.794 121.223 0.002 0.000 2.240 417 L HA 0.003 4.343 4.340 0.000 0.000 0.211 417 L C 2.561 179.398 176.870 -0.056 0.000 1.106 417 L CA 0.501 55.357 54.840 0.027 0.000 0.793 417 L CB -0.354 41.762 42.059 0.094 0.000 0.927 417 L HN -0.054 nan 8.230 nan 0.000 0.446 418 A N -0.212 122.477 122.820 -0.218 0.000 1.940 418 A HA -0.204 4.116 4.320 0.000 0.000 0.219 418 A C 1.422 178.667 177.584 -0.564 0.000 1.176 418 A CA 1.563 53.296 52.037 -0.505 0.000 0.631 418 A CB -0.532 17.948 19.000 -0.867 0.000 0.814 418 A HN 0.476 nan 8.150 nan 0.000 0.446 419 Y N -0.852 119.477 120.300 0.048 0.000 2.636 419 Y HA 0.587 5.137 4.550 0.000 0.000 0.260 419 Y C 1.039 176.902 175.900 -0.060 0.000 1.177 419 Y CA -0.780 57.371 58.100 0.085 0.000 1.209 419 Y CB -0.530 37.968 38.460 0.064 0.000 1.166 419 Y HN 0.293 nan 8.280 nan 0.000 0.531 420 A N 0.329 123.063 122.820 -0.143 0.000 2.425 420 A HA 0.168 4.488 4.320 0.000 0.000 0.249 420 A C -0.217 176.961 177.584 -0.677 0.000 1.084 420 A CA -0.352 51.425 52.037 -0.433 0.000 0.781 420 A CB 0.052 18.645 19.000 -0.678 0.000 1.019 420 A HN 0.294 nan 8.150 nan 0.000 0.490 421 D N 1.636 121.743 120.400 -0.488 0.000 2.383 421 D HA 0.364 5.004 4.640 0.000 0.000 0.245 421 D C -1.154 174.976 176.300 -0.284 0.000 1.263 421 D CA 0.429 54.244 54.000 -0.308 0.000 0.936 421 D CB -0.515 40.214 40.800 -0.119 0.000 1.053 421 D HN 0.177 nan 8.370 nan 0.000 0.507 422 F N 3.972 123.945 119.950 0.038 0.000 2.495 422 F HA 0.339 4.866 4.527 0.000 0.000 0.327 422 F C 0.297 176.113 175.800 0.027 0.000 1.103 422 F CA -1.770 56.253 58.000 0.037 0.000 0.949 422 F CB 0.603 39.593 39.000 -0.018 0.000 1.142 422 F HN 0.188 nan 8.300 nan 0.000 0.457 423 F N 2.421 122.489 119.950 0.196 0.000 2.539 423 F HA 0.440 4.967 4.527 0.000 0.000 0.340 423 F C -0.950 174.962 175.800 0.187 0.000 1.185 423 F CA -0.945 57.124 58.000 0.115 0.000 1.333 423 F CB 0.238 39.248 39.000 0.017 0.000 1.152 423 F HN 0.303 nan 8.300 nan 0.000 0.602 424 F N 3.250 123.220 119.950 0.032 0.000 2.547 424 F HA 0.509 5.036 4.527 0.000 0.000 0.316 424 F C -1.459 174.450 175.800 0.183 0.000 1.121 424 F CA -0.716 57.256 58.000 -0.046 0.000 0.911 424 F CB 1.610 40.581 39.000 -0.049 0.000 1.179 424 F HN 0.703 nan 8.300 nan 0.000 0.443 425 Q N 7.994 127.563 119.800 -0.386 0.000 2.281 425 Q HA 0.307 4.647 4.340 0.000 0.000 0.263 425 Q C -2.593 173.243 176.000 -0.273 0.000 0.989 425 Q CA -1.839 53.724 55.803 -0.399 0.000 0.852 425 Q CB 3.171 32.038 28.738 0.216 0.000 1.337 425 Q HN 0.450 nan 8.270 nan 0.000 0.418 426 P HA -0.047 nan 4.420 nan 0.000 0.230 426 P C 0.640 177.927 177.300 -0.023 0.000 1.158 426 P CA 0.870 63.962 63.100 -0.014 0.000 0.769 426 P CB 0.289 32.087 31.700 0.164 0.000 0.807 427 A N -1.744 121.058 122.820 -0.029 0.000 2.169 427 A HA 0.085 4.405 4.320 0.000 0.000 0.212 427 A C 1.515 178.918 177.584 -0.301 0.000 1.153 427 A CA 0.620 52.536 52.037 -0.201 0.000 0.756 427 A CB -1.004 17.810 19.000 -0.310 0.000 0.813 427 A HN 0.105 nan 8.150 nan 0.000 0.471 428 F N -0.213 119.769 119.950 0.054 0.000 2.637 428 F HA 0.214 4.741 4.527 0.000 0.000 0.284 428 F C 0.609 176.480 175.800 0.119 0.000 1.105 428 F CA 0.369 58.449 58.000 0.134 0.000 1.356 428 F CB 0.552 39.686 39.000 0.225 0.000 1.096 428 F HN 0.355 nan 8.300 nan 0.000 0.616 429 D N -1.526 119.015 120.400 0.235 0.000 2.865 429 D HA 0.239 4.879 4.640 0.000 0.000 0.343 429 D C -1.271 175.169 176.300 0.233 0.000 1.372 429 D CA -0.839 53.271 54.000 0.183 0.000 0.862 429 D CB 1.020 41.880 40.800 0.100 0.000 1.425 429 D HN -0.159 nan 8.370 nan 0.000 0.501 430 K N -0.535 119.959 120.400 0.156 0.000 2.139 430 K HA 0.490 4.810 4.320 0.000 0.000 0.243 430 K C -1.845 174.659 176.600 -0.160 0.000 0.983 430 K CA -1.892 54.428 56.287 0.054 0.000 0.890 430 K CB 1.409 33.914 32.500 0.009 0.000 1.090 430 K HN 0.081 nan 8.250 nan 0.000 0.445 431 P HA -0.150 nan 4.420 nan 0.000 0.216 431 P C -0.795 176.174 177.300 -0.550 0.000 1.150 431 P CA 1.168 63.681 63.100 -0.980 0.000 0.843 431 P CB 0.183 31.300 31.700 -0.972 0.000 0.787 432 W N 1.040 122.229 121.300 -0.185 0.000 2.318 432 W HA 0.247 4.907 4.660 0.000 0.000 0.315 432 W C 0.776 177.254 176.519 -0.070 0.000 1.033 432 W CA -0.946 56.344 57.345 -0.093 0.000 1.275 432 W CB 0.143 29.547 29.460 -0.094 0.000 1.250 432 W HN -0.128 nan 8.180 nan 0.000 0.421 433 N N 2.330 121.128 118.700 0.162 0.000 2.285 433 N HA 0.061 4.801 4.740 0.000 0.000 0.262 433 N C 0.939 176.438 175.510 -0.018 0.000 1.299 433 N CA -0.230 52.853 53.050 0.055 0.000 0.930 433 N CB 0.422 38.904 38.487 -0.009 0.000 1.157 433 N HN 0.583 nan 8.380 nan 0.000 0.532 434 I N -0.348 120.154 120.570 -0.114 0.000 2.248 434 I HA -0.243 3.927 4.170 0.000 0.000 0.248 434 I C 1.741 177.488 176.117 -0.617 0.000 1.107 434 I CA 1.274 62.408 61.300 -0.277 0.000 1.373 434 I CB -0.028 37.853 38.000 -0.198 0.000 1.055 434 I HN 0.482 nan 8.210 nan 0.000 0.418 435 I N 0.285 120.533 120.570 -0.537 0.000 2.277 435 I HA -0.262 3.908 4.170 0.000 0.000 0.243 435 I C 1.983 178.021 176.117 -0.130 0.000 1.094 435 I CA 1.535 62.547 61.300 -0.479 0.000 1.393 435 I CB -0.587 37.265 38.000 -0.247 0.000 1.078 435 I HN 0.252 nan 8.210 nan 0.000 0.417 436 N N 0.251 118.998 118.700 0.079 0.000 2.104 436 N HA -0.173 4.567 4.740 0.000 0.000 0.190 436 N C 1.677 177.146 175.510 -0.067 0.000 1.024 436 N CA 1.979 55.094 53.050 0.108 0.000 0.853 436 N CB -0.156 38.534 38.487 0.338 0.000 1.008 436 N HN 0.265 nan 8.380 nan 0.000 0.424 437 T N 0.350 114.860 114.554 -0.074 0.000 2.708 437 T HA -0.117 4.233 4.350 0.000 0.000 0.266 437 T C 2.036 176.657 174.700 -0.131 0.000 1.037 437 T CA 1.295 63.318 62.100 -0.129 0.000 1.146 437 T CB -0.373 68.448 68.868 -0.078 0.000 0.865 437 T HN 0.350 nan 8.240 nan 0.000 0.435 438 A N 1.306 124.058 122.820 -0.112 0.000 1.930 438 A HA 0.258 4.578 4.320 0.000 0.000 0.217 438 A C 2.615 180.189 177.584 -0.018 0.000 1.175 438 A CA 1.641 53.682 52.037 0.006 0.000 0.627 438 A CB -0.991 18.119 19.000 0.185 0.000 0.815 438 A HN 0.498 nan 8.150 nan 0.000 0.443 439 A N -0.841 121.939 122.820 -0.068 0.000 1.969 439 A HA 0.046 4.366 4.320 0.000 0.000 0.218 439 A C 1.979 179.434 177.584 -0.215 0.000 1.169 439 A CA 1.487 53.452 52.037 -0.121 0.000 0.635 439 A CB -0.433 18.500 19.000 -0.112 0.000 0.810 439 A HN 0.387 nan 8.150 nan 0.000 0.445 440 L N -0.084 120.977 121.223 -0.270 0.000 2.083 440 L HA -0.106 4.234 4.340 0.000 0.000 0.209 440 L C 2.363 179.102 176.870 -0.218 0.000 1.083 440 L CA 1.717 56.353 54.840 -0.339 0.000 0.752 440 L CB -0.870 40.910 42.059 -0.466 0.000 0.899 440 L HN 0.347 nan 8.230 nan 0.000 0.433 441 E N -0.574 119.535 120.200 -0.152 0.000 2.077 441 E HA -0.157 4.193 4.350 0.000 0.000 0.193 441 E C 2.221 178.783 176.600 -0.063 0.000 0.989 441 E CA 1.307 57.657 56.400 -0.085 0.000 0.800 441 E CB -0.195 29.485 29.700 -0.033 0.000 0.746 441 E HN 0.466 nan 8.360 nan 0.000 0.452 442 A N 0.785 123.552 122.820 -0.088 0.000 1.898 442 A HA -0.128 4.192 4.320 0.000 0.000 0.216 442 A C 2.624 180.105 177.584 -0.171 0.000 1.181 442 A CA 1.391 53.342 52.037 -0.143 0.000 0.620 442 A CB -0.692 18.092 19.000 -0.361 0.000 0.819 442 A HN 0.136 nan 8.150 nan 0.000 0.442 443 V N 0.366 120.173 119.914 -0.179 0.000 2.287 443 V HA -0.321 3.799 4.120 0.000 0.000 0.248 443 V C 2.488 178.538 176.094 -0.074 0.000 1.053 443 V CA 2.479 64.703 62.300 -0.127 0.000 1.027 443 V CB -0.699 31.046 31.823 -0.129 0.000 0.646 443 V HN 0.564 nan 8.190 nan 0.000 0.447 444 K N -0.347 120.008 120.400 -0.074 0.000 2.063 444 K HA -0.274 4.046 4.320 0.000 0.000 0.208 444 K C 2.269 178.859 176.600 -0.017 0.000 1.048 444 K CA 1.853 58.114 56.287 -0.044 0.000 0.928 444 K CB -0.246 32.224 32.500 -0.050 0.000 0.713 444 K HN 0.524 nan 8.250 nan 0.000 0.442 445 Q N 0.855 120.653 119.800 -0.003 0.000 2.226 445 Q HA -0.150 4.190 4.340 0.000 0.000 0.204 445 Q C 0.644 176.672 176.000 0.047 0.000 0.975 445 Q CA 1.198 57.023 55.803 0.036 0.000 0.866 445 Q CB 0.358 29.147 28.738 0.084 0.000 0.915 445 Q HN 0.148 nan 8.270 nan 0.000 0.440 446 E N 0.345 120.562 120.200 0.028 0.000 2.437 446 E HA 0.114 4.464 4.350 0.000 0.000 0.195 446 E C -0.310 176.301 176.600 0.020 0.000 1.029 446 E CA -0.068 56.356 56.400 0.040 0.000 0.948 446 E CB 0.463 30.183 29.700 0.033 0.000 1.082 446 E HN 0.110 nan 8.360 nan 0.000 0.456 447 R N 0.000 120.507 120.500 0.011 0.000 2.786 447 R HA 0.000 4.340 4.340 0.000 0.000 0.208 447 R CA 0.000 56.104 56.100 0.007 0.000 0.921 447 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 447 R HN 0.000 nan 8.270 nan 0.000 0.535