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 2npx_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKVIVLGSSH GGYEAVEELL NLHPDAEIQW YEKGDFISFL SXGMQLYLEG DATA SEQUENCE KVKDVNSVRY MTGEKMESRG VNVFSNTEIT AIQPKEHQVT VKDLVSGEER DATA SEQUENCE VENYDKLIIS PGAVPFELDI PGKDLDNIYL MRGRQWAIKL KQKTVDPEVN DATA SEQUENCE NVVVIGSGYI GIEAAEAFAK AGKKVTVIDI LDRPLGVYLD KEFTDVLTEE DATA SEQUENCE MEANNITIAT GETVERYEGD GRVQKVVTDK NAYDADLVVV AVGVRPNTAW DATA SEQUENCE LKGTLELHPN GLIKTDEYMR TSEPDVFAVG DATLIKYNPA DTEVNIALAT DATA SEQUENCE NARKQGRFAV KNLEEPVKPF PGVQGSSGLA VFDYKFASTG INEVMAQKLG DATA SEQUENCE KETKAVTVVE DYLMDFNPDK QKAWFKLVYD PETTQILGAQ LMSKADLTAN DATA SEQUENCE INAISLAIQA KMTIEDLAYA DFFFQPAFDK PWNIINTAAL EAVKQER VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.319 176.300 0.031 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.567 32.600 -0.055 0.000 1.302 2 K N 4.202 124.643 120.400 0.070 0.000 2.274 2 K HA 0.760 5.080 4.320 0.000 0.000 0.262 2 K C -1.915 174.763 176.600 0.131 0.000 0.961 2 K CA -0.611 55.738 56.287 0.104 0.000 0.833 2 K CB 1.733 34.311 32.500 0.130 0.000 1.102 2 K HN 0.560 nan 8.250 nan 0.000 0.436 3 V N 6.013 125.993 119.914 0.109 0.000 2.495 3 V HA 0.444 4.564 4.120 0.000 0.000 0.298 3 V C -0.132 176.042 176.094 0.133 0.000 1.031 3 V CA -0.850 61.509 62.300 0.099 0.000 0.871 3 V CB 1.553 33.391 31.823 0.026 0.000 0.988 3 V HN 0.730 nan 8.190 nan 0.000 0.432 4 I N 4.551 125.192 120.570 0.118 0.000 2.354 4 I HA 0.460 4.630 4.170 0.000 0.000 0.292 4 I C -0.637 175.565 176.117 0.141 0.000 0.989 4 I CA -0.703 60.703 61.300 0.177 0.000 1.188 4 I CB 1.988 40.054 38.000 0.110 0.000 1.342 4 I HN 0.299 nan 8.210 nan 0.000 0.457 5 V N 7.359 127.430 119.914 0.262 0.000 2.417 5 V HA 0.355 4.475 4.120 0.000 0.000 0.291 5 V C -0.140 176.200 176.094 0.410 0.000 1.024 5 V CA -0.662 61.798 62.300 0.267 0.000 0.861 5 V CB 1.966 33.913 31.823 0.207 0.000 0.985 5 V HN 0.507 nan 8.190 nan 0.000 0.436 6 L N 5.155 126.559 121.223 0.301 0.000 2.264 6 L HA 0.881 5.221 4.340 0.000 0.000 0.289 6 L C 0.310 177.365 176.870 0.309 0.000 1.044 6 L CA 0.430 55.442 54.840 0.287 0.000 0.807 6 L CB 0.886 43.061 42.059 0.195 0.000 1.192 6 L HN 0.959 nan 8.230 nan 0.000 0.425 7 G N 2.383 111.353 108.800 0.283 0.000 3.055 7 G HA2 -0.131 3.829 3.960 0.000 0.000 0.685 7 G HA3 -0.131 3.829 3.960 0.000 0.000 0.685 7 G C -0.070 175.026 174.900 0.328 0.000 1.212 7 G CA -0.168 45.075 45.100 0.238 0.000 0.822 7 G HN 0.956 nan 8.290 nan 0.000 0.610 8 S N 0.104 115.869 115.700 0.109 0.000 2.568 8 S HA 0.620 5.090 4.470 0.000 0.000 0.232 8 S C 1.171 175.968 174.600 0.329 0.000 0.975 8 S CA 0.947 59.227 58.200 0.134 0.000 0.949 8 S CB 0.732 63.582 63.200 -0.583 0.000 0.829 8 S HN 1.429 nan 8.310 nan 0.000 0.479 9 S N 0.367 116.257 115.700 0.317 0.000 2.481 9 S HA 0.308 4.778 4.470 0.000 0.000 0.267 9 S C 1.305 176.174 174.600 0.449 0.000 1.174 9 S CA -0.382 58.001 58.200 0.306 0.000 1.027 9 S CB 0.123 63.473 63.200 0.251 0.000 1.117 9 S HN 0.515 nan 8.310 nan 0.000 0.495 10 H N -0.087 119.207 119.070 0.373 0.000 2.387 10 H HA -0.022 4.534 4.556 0.000 0.000 0.299 10 H C 2.050 177.534 175.328 0.260 0.000 1.090 10 H CA 1.431 57.658 56.048 0.300 0.000 1.332 10 H CB -0.765 29.092 29.762 0.159 0.000 1.386 10 H HN 0.675 nan 8.280 nan 0.000 0.516 11 G N 0.091 109.097 108.800 0.344 0.000 2.394 11 G HA2 -0.169 3.791 3.960 0.000 0.000 0.214 11 G HA3 -0.169 3.791 3.960 0.000 0.000 0.214 11 G C 2.031 177.070 174.900 0.231 0.000 1.176 11 G CA 0.677 45.917 45.100 0.233 0.000 0.786 11 G HN 0.465 nan 8.290 nan 0.000 0.533 12 G N -0.196 108.790 108.800 0.310 0.000 2.422 12 G HA2 -0.247 3.713 3.960 0.000 0.000 0.218 12 G HA3 -0.247 3.713 3.960 0.000 0.000 0.218 12 G C 1.640 176.707 174.900 0.278 0.000 1.146 12 G CA 1.166 46.469 45.100 0.340 0.000 0.769 12 G HN 0.417 nan 8.290 nan 0.000 0.547 13 Y N 1.573 122.067 120.300 0.324 0.000 2.145 13 Y HA -0.085 4.465 4.550 0.000 0.000 0.286 13 Y C 2.656 178.547 175.900 -0.015 0.000 1.145 13 Y CA 1.953 60.156 58.100 0.172 0.000 1.148 13 Y CB -0.067 38.662 38.460 0.448 0.000 0.981 13 Y HN 0.172 nan 8.280 nan 0.000 0.507 14 E N 0.335 120.387 120.200 -0.248 0.000 2.204 14 E HA -0.125 4.225 4.350 0.000 0.000 0.194 14 E C 2.382 178.834 176.600 -0.247 0.000 0.989 14 E CA 0.923 57.126 56.400 -0.329 0.000 0.824 14 E CB -0.535 29.113 29.700 -0.086 0.000 0.756 14 E HN 0.589 nan 8.360 nan 0.000 0.477 15 A N 0.985 123.713 122.820 -0.152 0.000 1.902 15 A HA -0.144 4.176 4.320 0.000 0.000 0.217 15 A C 2.591 180.040 177.584 -0.225 0.000 1.181 15 A CA 1.404 53.359 52.037 -0.137 0.000 0.623 15 A CB -0.661 18.300 19.000 -0.065 0.000 0.818 15 A HN 0.139 nan 8.150 nan 0.000 0.443 16 V N 0.218 119.913 119.914 -0.366 0.000 2.407 16 V HA -0.205 3.915 4.120 0.000 0.000 0.248 16 V C 2.594 178.467 176.094 -0.369 0.000 1.055 16 V CA 2.069 64.107 62.300 -0.436 0.000 1.049 16 V CB -0.675 30.677 31.823 -0.786 0.000 0.662 16 V HN 0.515 nan 8.190 nan 0.000 0.455 17 E N 0.055 119.986 120.200 -0.448 0.000 2.031 17 E HA -0.263 4.087 4.350 0.000 0.000 0.193 17 E C 2.232 178.700 176.600 -0.220 0.000 0.994 17 E CA 1.589 57.782 56.400 -0.344 0.000 0.800 17 E CB -0.230 29.216 29.700 -0.423 0.000 0.752 17 E HN 0.656 nan 8.360 nan 0.000 0.447 18 E N 0.746 120.826 120.200 -0.200 0.000 2.153 18 E HA -0.113 4.237 4.350 0.000 0.000 0.194 18 E C 2.171 178.695 176.600 -0.127 0.000 0.988 18 E CA 0.545 56.854 56.400 -0.152 0.000 0.811 18 E CB -0.207 29.409 29.700 -0.140 0.000 0.746 18 E HN 0.151 nan 8.360 nan 0.000 0.466 19 L N -0.329 120.828 121.223 -0.109 0.000 2.141 19 L HA -0.150 4.190 4.340 0.000 0.000 0.209 19 L C 1.962 178.803 176.870 -0.048 0.000 1.094 19 L CA 0.284 55.104 54.840 -0.033 0.000 0.763 19 L CB -0.261 41.777 42.059 -0.036 0.000 0.908 19 L HN 0.248 nan 8.230 nan 0.000 0.437 20 L N 0.233 121.400 121.223 -0.094 0.000 2.109 20 L HA -0.139 4.201 4.340 0.000 0.000 0.207 20 L C 2.230 179.054 176.870 -0.076 0.000 1.086 20 L CA 1.747 56.541 54.840 -0.077 0.000 0.760 20 L CB -1.038 40.965 42.059 -0.094 0.000 0.910 20 L HN 0.536 nan 8.230 nan 0.000 0.437 21 N N -1.774 116.867 118.700 -0.098 0.000 2.373 21 N HA -0.046 4.694 4.740 0.000 0.000 0.181 21 N C 1.575 177.004 175.510 -0.136 0.000 1.082 21 N CA 0.315 53.306 53.050 -0.099 0.000 0.885 21 N CB 0.177 38.609 38.487 -0.092 0.000 0.977 21 N HN 0.316 nan 8.380 nan 0.000 0.462 22 L N -0.365 120.745 121.223 -0.189 0.000 2.408 22 L HA 0.152 4.492 4.340 0.000 0.000 0.215 22 L C 0.131 176.692 176.870 -0.515 0.000 1.081 22 L CA 0.532 55.163 54.840 -0.348 0.000 0.840 22 L CB 0.058 41.850 42.059 -0.445 0.000 1.002 22 L HN 0.197 nan 8.230 nan 0.000 0.468 23 H N -1.310 117.726 119.070 -0.056 0.000 2.379 23 H HA 0.181 4.737 4.556 0.000 0.000 0.229 23 H C -1.950 173.357 175.328 -0.035 0.000 1.423 23 H CA -1.298 54.726 56.048 -0.040 0.000 1.375 23 H CB 0.637 30.377 29.762 -0.037 0.000 1.592 23 H HN -0.079 nan 8.280 nan 0.000 0.507 24 P HA -0.187 nan 4.420 nan 0.000 0.218 24 P C 0.919 178.234 177.300 0.026 0.000 1.148 24 P CA 1.406 64.513 63.100 0.011 0.000 0.822 24 P CB 0.251 31.945 31.700 -0.010 0.000 0.784 25 D N -0.578 119.847 120.400 0.043 0.000 2.263 25 D HA -0.036 4.604 4.640 0.000 0.000 0.208 25 D C 0.889 177.215 176.300 0.043 0.000 0.971 25 D CA 0.368 54.393 54.000 0.042 0.000 0.867 25 D CB -0.689 40.141 40.800 0.050 0.000 0.929 25 D HN 0.126 nan 8.370 nan 0.000 0.492 26 A N 0.432 123.285 122.820 0.054 0.000 2.346 26 A HA 0.184 4.504 4.320 0.000 0.000 0.252 26 A C 0.205 177.811 177.584 0.037 0.000 1.089 26 A CA -0.419 51.639 52.037 0.036 0.000 0.797 26 A CB 0.217 19.232 19.000 0.024 0.000 1.047 26 A HN 0.285 nan 8.150 nan 0.000 0.494 27 E N 0.613 120.840 120.200 0.045 0.000 2.081 27 E HA 0.479 4.829 4.350 0.000 0.000 0.281 27 E C -1.303 175.343 176.600 0.077 0.000 0.986 27 E CA -0.238 56.199 56.400 0.062 0.000 0.796 27 E CB 0.337 30.081 29.700 0.074 0.000 1.085 27 E HN 0.473 nan 8.360 nan 0.000 0.398 28 I N 3.976 124.590 120.570 0.073 0.000 2.377 28 I HA 0.207 4.377 4.170 0.000 0.000 0.293 28 I C -0.007 176.196 176.117 0.143 0.000 0.987 28 I CA -0.539 60.812 61.300 0.085 0.000 1.185 28 I CB 1.729 39.744 38.000 0.024 0.000 1.341 28 I HN 0.446 nan 8.210 nan 0.000 0.455 29 Q N 4.823 124.755 119.800 0.221 0.000 2.333 29 Q HA 0.331 4.671 4.340 0.000 0.000 0.267 29 Q C -1.664 174.572 176.000 0.392 0.000 1.012 29 Q CA -0.749 55.246 55.803 0.320 0.000 0.824 29 Q CB 2.893 31.889 28.738 0.431 0.000 1.290 29 Q HN 0.530 nan 8.270 nan 0.000 0.449 30 W N 3.759 125.117 121.300 0.097 0.000 2.538 30 W HA 0.417 5.077 4.660 0.000 0.000 0.322 30 W C -1.883 174.686 176.519 0.084 0.000 1.028 30 W CA -1.104 56.314 57.345 0.121 0.000 1.228 30 W CB 0.607 30.104 29.460 0.062 0.000 1.356 30 W HN 0.532 nan 8.180 nan 0.000 0.452 31 Y N 3.817 124.275 120.300 0.263 0.000 2.387 31 Y HA 0.440 4.990 4.550 0.000 0.000 0.336 31 Y C -0.043 175.794 175.900 -0.105 0.000 1.067 31 Y CA -0.644 57.514 58.100 0.096 0.000 1.114 31 Y CB 2.046 40.560 38.460 0.091 0.000 1.208 31 Y HN 0.330 nan 8.280 nan 0.000 0.458 32 E N 2.073 122.267 120.200 -0.011 0.000 2.294 32 E HA 0.234 4.584 4.350 0.000 0.000 0.272 32 E C -0.355 176.226 176.600 -0.033 0.000 0.896 32 E CA -0.835 55.510 56.400 -0.093 0.000 0.802 32 E CB 0.932 30.475 29.700 -0.261 0.000 1.267 32 E HN 0.618 nan 8.360 nan 0.000 0.406 33 K N 2.146 122.532 120.400 -0.025 0.000 2.362 33 K HA 0.140 4.460 4.320 0.000 0.000 0.200 33 K C 0.898 177.472 176.600 -0.044 0.000 1.046 33 K CA 0.707 56.973 56.287 -0.035 0.000 0.952 33 K CB 0.151 32.610 32.500 -0.068 0.000 0.753 33 K HN 0.324 nan 8.250 nan 0.000 0.466 34 G N 1.015 109.786 108.800 -0.048 0.000 2.580 34 G HA2 -0.016 3.944 3.960 0.000 0.000 0.278 34 G HA3 -0.016 3.944 3.960 0.000 0.000 0.278 34 G C -0.541 174.331 174.900 -0.048 0.000 1.212 34 G CA -0.245 44.827 45.100 -0.046 0.000 0.939 34 G HN 0.152 nan 8.290 nan 0.000 0.513 35 D N -1.636 118.743 120.400 -0.034 0.000 2.305 35 D HA 0.041 4.681 4.640 0.000 0.000 0.206 35 D C -0.130 176.182 176.300 0.020 0.000 0.974 35 D CA 0.031 54.018 54.000 -0.022 0.000 0.871 35 D CB 0.055 40.840 40.800 -0.025 0.000 0.947 35 D HN 0.071 nan 8.370 nan 0.000 0.516 36 F N 1.106 120.968 119.950 -0.146 0.000 2.449 36 F HA 0.353 4.880 4.527 0.000 0.000 0.342 36 F C -0.441 175.260 175.800 -0.164 0.000 1.127 36 F CA -1.294 56.619 58.000 -0.146 0.000 0.975 36 F CB 0.852 39.763 39.000 -0.149 0.000 1.146 36 F HN -0.291 nan 8.300 nan 0.000 0.444 37 I N 5.110 125.430 120.570 -0.417 0.000 2.556 37 I HA 0.028 4.198 4.170 0.000 0.000 0.284 37 I C 0.888 176.789 176.117 -0.359 0.000 1.114 37 I CA 0.235 61.286 61.300 -0.415 0.000 1.418 37 I CB 0.275 37.991 38.000 -0.473 0.000 1.394 37 I HN 0.775 nan 8.210 nan 0.000 0.552 38 S N 4.629 120.170 115.700 -0.266 0.000 3.559 38 S HA -0.258 4.212 4.470 0.000 0.000 0.369 38 S C 0.109 174.461 174.600 -0.414 0.000 0.987 38 S CA 0.290 58.216 58.200 -0.457 0.000 1.187 38 S CB -1.855 60.853 63.200 -0.820 0.000 0.914 38 S HN 0.541 nan 8.310 nan 0.000 0.480 39 F N 1.383 121.305 119.950 -0.046 0.000 2.538 39 F HA 0.412 4.939 4.527 0.000 0.000 0.371 39 F C 0.347 176.103 175.800 -0.074 0.000 1.087 39 F CA -0.811 57.214 58.000 0.042 0.000 1.250 39 F CB 0.429 39.425 39.000 -0.006 0.000 1.110 39 F HN 0.248 nan 8.300 nan 0.000 0.570 40 L N 6.760 127.484 121.223 -0.832 0.000 2.328 40 L HA 0.305 4.645 4.340 0.000 0.000 0.280 40 L C 0.192 176.693 176.870 -0.615 0.000 1.111 40 L CA 0.310 54.871 54.840 -0.466 0.000 0.909 40 L CB -0.284 41.644 42.059 -0.219 0.000 1.277 40 L HN 0.653 nan 8.230 nan 0.000 0.433 44 M N 0.342 119.970 119.600 0.046 0.000 2.159 44 M HA -0.039 4.441 4.480 0.000 0.000 0.263 44 M C 2.398 178.794 176.300 0.160 0.000 1.063 44 M CA 2.213 57.619 55.300 0.176 0.000 1.110 44 M CB 0.048 32.766 32.600 0.197 0.000 1.374 44 M HN 0.390 nan 8.290 nan 0.000 0.411 45 Q N 0.224 120.064 119.800 0.066 0.000 2.046 45 Q HA -0.182 4.158 4.340 0.000 0.000 0.200 45 Q C 1.957 177.960 176.000 0.005 0.000 0.975 45 Q CA 1.545 57.356 55.803 0.013 0.000 0.836 45 Q CB -0.177 28.541 28.738 -0.033 0.000 0.896 45 Q HN 0.583 nan 8.270 nan 0.000 0.428 46 L N -0.152 121.083 121.223 0.020 0.000 2.042 46 L HA -0.225 4.115 4.340 0.000 0.000 0.210 46 L C 2.483 179.395 176.870 0.070 0.000 1.076 46 L CA 1.552 56.405 54.840 0.022 0.000 0.749 46 L CB -0.597 41.474 42.059 0.021 0.000 0.893 46 L HN 0.403 nan 8.230 nan 0.000 0.432 47 Y N 0.505 120.794 120.300 -0.018 0.000 2.200 47 Y HA -0.187 4.363 4.550 0.000 0.000 0.290 47 Y C 2.266 178.154 175.900 -0.020 0.000 1.137 47 Y CA 1.377 59.475 58.100 -0.003 0.000 1.163 47 Y CB -0.202 38.279 38.460 0.034 0.000 0.988 47 Y HN -0.002 nan 8.280 nan 0.000 0.518 48 L N -0.018 121.101 121.223 -0.174 0.000 2.217 48 L HA -0.122 4.218 4.340 0.000 0.000 0.211 48 L C 1.752 178.456 176.870 -0.277 0.000 1.107 48 L CA 1.354 56.005 54.840 -0.315 0.000 0.783 48 L CB -0.398 41.553 42.059 -0.180 0.000 0.919 48 L HN 0.270 nan 8.230 nan 0.000 0.442 49 E N -0.382 119.711 120.200 -0.178 0.000 2.489 49 E HA 0.061 4.411 4.350 0.000 0.000 0.193 49 E C 1.356 177.881 176.600 -0.126 0.000 1.057 49 E CA 0.457 56.770 56.400 -0.146 0.000 0.866 49 E CB 0.360 29.997 29.700 -0.104 0.000 0.916 49 E HN 0.516 nan 8.360 nan 0.000 0.500 50 G N 1.742 110.457 108.800 -0.143 0.000 2.175 50 G HA2 -0.295 3.665 3.960 0.000 0.000 0.244 50 G HA3 -0.295 3.665 3.960 0.000 0.000 0.244 50 G C 1.127 176.003 174.900 -0.040 0.000 0.982 50 G CA 0.399 45.438 45.100 -0.102 0.000 0.641 50 G HN 0.085 nan 8.290 nan 0.000 0.527 51 K N -0.202 120.182 120.400 -0.027 0.000 2.097 51 K HA 0.100 4.420 4.320 0.000 0.000 0.206 51 K C 1.032 177.647 176.600 0.026 0.000 1.049 51 K CA 1.417 57.702 56.287 -0.003 0.000 0.933 51 K CB -0.138 32.359 32.500 -0.005 0.000 0.717 51 K HN 0.418 nan 8.250 nan 0.000 0.442 52 V N 1.345 121.297 119.914 0.065 0.000 2.448 52 V HA 0.151 4.271 4.120 0.000 0.000 0.295 52 V C 0.541 176.738 176.094 0.173 0.000 1.025 52 V CA -0.467 61.901 62.300 0.113 0.000 0.859 52 V CB 1.863 33.770 31.823 0.141 0.000 0.988 52 V HN -0.047 nan 8.190 nan 0.000 0.431 53 K N 1.319 121.800 120.400 0.134 0.000 2.202 53 K HA 0.118 4.438 4.320 0.000 0.000 0.201 53 K C 0.600 177.324 176.600 0.208 0.000 1.051 53 K CA 0.458 56.827 56.287 0.137 0.000 0.977 53 K CB 0.103 32.646 32.500 0.071 0.000 0.792 53 K HN 0.687 nan 8.250 nan 0.000 0.469 54 D N 0.297 120.786 120.400 0.149 0.000 2.347 54 D HA 0.002 4.642 4.640 0.000 0.000 0.235 54 D C 0.759 177.069 176.300 0.018 0.000 1.149 54 D CA -0.123 53.934 54.000 0.096 0.000 0.850 54 D CB 1.469 42.305 40.800 0.059 0.000 1.061 54 D HN -0.173 nan 8.370 nan 0.000 0.487 55 V N 4.759 124.604 119.914 -0.115 0.000 2.594 55 V HA -0.173 3.947 4.120 0.000 0.000 0.253 55 V C 1.271 177.266 176.094 -0.165 0.000 1.069 55 V CA 1.455 63.486 62.300 -0.449 0.000 1.082 55 V CB -0.318 31.110 31.823 -0.657 0.000 0.680 55 V HN 0.518 nan 8.190 nan 0.000 0.469 56 N N 0.407 119.074 118.700 -0.055 0.000 2.521 56 N HA -0.026 4.714 4.740 0.000 0.000 0.188 56 N C 1.686 177.323 175.510 0.213 0.000 1.146 56 N CA 1.160 54.286 53.050 0.128 0.000 0.893 56 N CB 0.159 38.753 38.487 0.178 0.000 0.975 56 N HN 0.725 nan 8.380 nan 0.000 0.451 57 S N -1.250 114.503 115.700 0.089 0.000 2.535 57 S HA 0.108 4.578 4.470 0.000 0.000 0.214 57 S C 0.752 175.371 174.600 0.031 0.000 0.980 57 S CA -0.352 57.888 58.200 0.066 0.000 0.907 57 S CB 0.008 63.232 63.200 0.040 0.000 0.790 57 S HN -0.104 nan 8.310 nan 0.000 0.510 58 V N 4.310 124.221 119.914 -0.004 0.000 2.149 58 V HA 0.414 4.534 4.120 0.000 0.000 0.245 58 V C 0.338 176.308 176.094 -0.207 0.000 1.349 58 V CA -0.176 62.037 62.300 -0.144 0.000 1.289 58 V CB -1.689 29.979 31.823 -0.258 0.000 1.401 58 V HN 0.690 nan 8.190 nan 0.000 0.501 59 R N 1.998 122.440 120.500 -0.097 0.000 2.733 59 R HA 0.507 4.847 4.340 0.000 0.000 0.272 59 R C -0.601 175.604 176.300 -0.158 0.000 1.029 59 R CA -0.857 55.143 56.100 -0.168 0.000 0.888 59 R CB 0.958 31.247 30.300 -0.017 0.000 1.251 59 R HN 0.145 nan 8.270 nan 0.000 0.464 60 Y N -0.877 119.322 120.300 -0.168 0.000 2.626 60 Y HA 0.584 5.134 4.550 0.000 0.000 0.248 60 Y C -0.292 175.458 175.900 -0.250 0.000 1.147 60 Y CA -0.858 57.117 58.100 -0.208 0.000 1.219 60 Y CB 0.841 39.136 38.460 -0.275 0.000 1.279 60 Y HN 0.489 nan 8.280 nan 0.000 0.541 61 M N 1.510 120.905 119.600 -0.342 0.000 2.603 61 M HA 0.594 5.074 4.480 0.000 0.000 0.275 61 M C -1.332 174.858 176.300 -0.184 0.000 1.226 61 M CA -0.701 54.504 55.300 -0.158 0.000 0.870 61 M CB 1.878 34.445 32.600 -0.055 0.000 1.716 61 M HN 0.233 nan 8.290 nan 0.000 0.482 62 T N -0.798 113.698 114.554 -0.096 0.000 2.916 62 T HA 0.700 5.050 4.350 0.000 0.000 0.292 62 T C 0.671 175.326 174.700 -0.075 0.000 1.055 62 T CA -0.297 61.703 62.100 -0.167 0.000 1.009 62 T CB 1.507 70.284 68.868 -0.152 0.000 1.118 62 T HN 0.894 nan 8.240 nan 0.000 0.497 63 G N -0.060 108.656 108.800 -0.140 0.000 2.418 63 G HA2 -0.172 3.788 3.960 0.000 0.000 0.217 63 G HA3 -0.172 3.788 3.960 0.000 0.000 0.217 63 G C 1.118 175.995 174.900 -0.039 0.000 1.158 63 G CA 0.980 46.032 45.100 -0.080 0.000 0.771 63 G HN 0.931 nan 8.290 nan 0.000 0.545 64 E N 0.185 120.344 120.200 -0.068 0.000 2.118 64 E HA -0.208 4.142 4.350 0.000 0.000 0.195 64 E C 2.356 178.944 176.600 -0.020 0.000 0.992 64 E CA 1.396 57.765 56.400 -0.051 0.000 0.804 64 E CB -0.073 29.591 29.700 -0.061 0.000 0.741 64 E HN 0.327 nan 8.360 nan 0.000 0.458 65 K N -0.058 120.338 120.400 -0.006 0.000 2.025 65 K HA -0.103 4.217 4.320 0.000 0.000 0.207 65 K C 2.092 178.716 176.600 0.041 0.000 1.049 65 K CA 1.342 57.639 56.287 0.017 0.000 0.933 65 K CB -0.086 32.430 32.500 0.026 0.000 0.714 65 K HN 0.107 nan 8.250 nan 0.000 0.438 66 M N 1.127 120.777 119.600 0.083 0.000 2.117 66 M HA -0.118 4.362 4.480 0.000 0.000 0.262 66 M C 1.694 178.021 176.300 0.044 0.000 1.065 66 M CA 1.644 57.000 55.300 0.093 0.000 1.114 66 M CB -0.763 31.967 32.600 0.216 0.000 1.361 66 M HN 0.241 nan 8.290 nan 0.000 0.408 67 E N -0.442 119.771 120.200 0.023 0.000 2.204 67 E HA -0.126 4.224 4.350 0.000 0.000 0.195 67 E C 1.911 178.504 176.600 -0.013 0.000 0.990 67 E CA 1.385 57.777 56.400 -0.014 0.000 0.821 67 E CB -0.104 29.569 29.700 -0.044 0.000 0.750 67 E HN 0.468 nan 8.360 nan 0.000 0.477 68 S N 0.949 116.645 115.700 -0.006 0.000 2.419 68 S HA -0.088 4.382 4.470 0.000 0.000 0.233 68 S C 1.660 176.257 174.600 -0.005 0.000 1.016 68 S CA 0.759 58.955 58.200 -0.007 0.000 0.974 68 S CB -0.098 63.099 63.200 -0.004 0.000 0.786 68 S HN 0.236 nan 8.310 nan 0.000 0.492 69 R N 0.470 120.970 120.500 -0.001 0.000 2.310 69 R HA 0.173 4.513 4.340 0.000 0.000 0.202 69 R C 1.498 177.794 176.300 -0.008 0.000 0.933 69 R CA 0.575 56.672 56.100 -0.005 0.000 1.054 69 R CB -0.043 30.253 30.300 -0.007 0.000 0.985 69 R HN 0.523 nan 8.270 nan 0.000 0.489 70 G N 0.691 109.487 108.800 -0.007 0.000 2.175 70 G HA2 -0.246 3.714 3.960 0.000 0.000 0.244 70 G HA3 -0.246 3.714 3.960 0.000 0.000 0.244 70 G C 0.248 175.147 174.900 -0.001 0.000 0.982 70 G CA -0.041 45.057 45.100 -0.005 0.000 0.641 70 G HN 0.127 nan 8.290 nan 0.000 0.527 71 V N 0.839 120.753 119.914 0.000 0.000 2.732 71 V HA 0.375 4.495 4.120 0.000 0.000 0.297 71 V C 0.564 176.659 176.094 0.001 0.000 1.060 71 V CA -0.272 62.037 62.300 0.015 0.000 1.038 71 V CB 1.338 33.171 31.823 0.017 0.000 1.003 71 V HN 0.407 nan 8.190 nan 0.000 0.481 72 N N 2.378 121.075 118.700 -0.006 0.000 2.426 72 N HA 0.479 5.219 4.740 0.000 0.000 0.257 72 N C -0.910 174.437 175.510 -0.271 0.000 1.002 72 N CA -0.381 52.569 53.050 -0.168 0.000 0.942 72 N CB 1.596 40.016 38.487 -0.111 0.000 1.112 72 N HN 0.454 nan 8.380 nan 0.000 0.499 73 V N 2.895 122.571 119.914 -0.397 0.000 2.472 73 V HA 0.426 4.546 4.120 0.000 0.000 0.290 73 V C -0.687 175.005 176.094 -0.669 0.000 1.037 73 V CA -0.561 61.556 62.300 -0.305 0.000 0.908 73 V CB 0.539 32.283 31.823 -0.133 0.000 0.985 73 V HN 0.536 nan 8.190 nan 0.000 0.454 74 F N 2.845 122.613 119.950 -0.304 0.000 2.434 74 F HA 0.443 4.970 4.527 0.000 0.000 0.367 74 F C 0.802 176.468 175.800 -0.223 0.000 1.093 74 F CA -0.441 57.383 58.000 -0.293 0.000 1.085 74 F CB 1.471 40.185 39.000 -0.477 0.000 1.322 74 F HN 0.524 nan 8.300 nan 0.000 0.452 75 S N 1.351 117.000 115.700 -0.085 0.000 2.669 75 S HA 0.302 4.772 4.470 0.000 0.000 0.270 75 S C 0.611 175.201 174.600 -0.016 0.000 1.225 75 S CA -0.780 57.367 58.200 -0.089 0.000 0.991 75 S CB 0.721 63.837 63.200 -0.142 0.000 0.987 75 S HN 0.661 nan 8.310 nan 0.000 0.552 76 N N -0.548 118.137 118.700 -0.024 0.000 2.693 76 N HA -0.139 4.601 4.740 0.000 0.000 0.249 76 N C -0.928 174.597 175.510 0.025 0.000 1.119 76 N CA 1.387 54.432 53.050 -0.009 0.000 0.717 76 N CB -1.734 36.744 38.487 -0.014 0.000 1.071 76 N HN 0.764 nan 8.380 nan 0.000 0.555 77 T N 0.483 115.076 114.554 0.064 0.000 2.840 77 T HA 0.322 4.672 4.350 0.000 0.000 0.287 77 T C -0.057 174.699 174.700 0.094 0.000 0.991 77 T CA -0.586 61.584 62.100 0.116 0.000 0.964 77 T CB 2.659 71.671 68.868 0.239 0.000 0.954 77 T HN 0.108 nan 8.240 nan 0.000 0.438 78 E N 3.205 123.405 120.200 0.001 0.000 2.204 78 E HA 0.466 4.816 4.350 0.000 0.000 0.276 78 E C -0.742 175.763 176.600 -0.159 0.000 0.974 78 E CA -0.741 55.606 56.400 -0.089 0.000 0.815 78 E CB 1.022 30.644 29.700 -0.129 0.000 1.119 78 E HN 0.542 nan 8.360 nan 0.000 0.393 79 I N 4.232 124.650 120.570 -0.254 0.000 2.301 79 I HA 0.040 4.210 4.170 0.000 0.000 0.292 79 I C 1.077 176.985 176.117 -0.348 0.000 1.046 79 I CA -0.020 61.111 61.300 -0.282 0.000 1.282 79 I CB 1.347 39.193 38.000 -0.257 0.000 1.409 79 I HN 0.669 nan 8.210 nan 0.000 0.484 80 T N 5.209 119.652 114.554 -0.185 0.000 2.942 80 T HA 0.172 4.522 4.350 0.000 0.000 0.265 80 T C 0.477 175.248 174.700 0.118 0.000 1.062 80 T CA 0.718 62.754 62.100 -0.108 0.000 1.139 80 T CB 0.181 69.015 68.868 -0.056 0.000 0.883 80 T HN 0.733 nan 8.240 nan 0.000 0.468 81 A N 0.096 123.034 122.820 0.195 0.000 2.599 81 A HA 0.674 4.994 4.320 0.000 0.000 0.294 81 A C -1.787 175.919 177.584 0.204 0.000 1.055 81 A CA -0.804 51.399 52.037 0.278 0.000 0.683 81 A CB 0.911 20.000 19.000 0.149 0.000 1.278 81 A HN 0.252 nan 8.150 nan 0.000 0.412 82 I N 0.530 121.198 120.570 0.163 0.000 2.474 82 I HA 0.468 4.638 4.170 0.000 0.000 0.294 82 I C -0.463 175.697 176.117 0.073 0.000 1.005 82 I CA -0.584 60.782 61.300 0.111 0.000 1.113 82 I CB 2.222 40.253 38.000 0.052 0.000 1.289 82 I HN 0.667 nan 8.210 nan 0.000 0.436 83 Q N 6.692 126.546 119.800 0.090 0.000 2.571 83 Q HA 0.294 4.634 4.340 0.000 0.000 0.243 83 Q C -2.036 173.992 176.000 0.047 0.000 1.055 83 Q CA -1.523 54.311 55.803 0.052 0.000 0.815 83 Q CB 1.370 30.133 28.738 0.042 0.000 1.151 83 Q HN 0.299 nan 8.270 nan 0.000 0.519 84 P HA -0.166 nan 4.420 nan 0.000 0.217 84 P C 0.525 177.802 177.300 -0.037 0.000 1.150 84 P CA 1.182 64.274 63.100 -0.013 0.000 0.832 84 P CB 0.455 32.135 31.700 -0.034 0.000 0.787 85 K N -0.120 120.295 120.400 0.024 0.000 2.025 85 K HA -0.099 4.221 4.320 0.000 0.000 0.207 85 K C 1.609 178.300 176.600 0.152 0.000 1.049 85 K CA 1.145 57.481 56.287 0.081 0.000 0.933 85 K CB -0.250 32.274 32.500 0.041 0.000 0.714 85 K HN 0.212 nan 8.250 nan 0.000 0.438 86 E N 0.258 120.502 120.200 0.073 0.000 2.489 86 E HA -0.065 4.285 4.350 0.000 0.000 0.193 86 E C -0.555 176.064 176.600 0.031 0.000 1.057 86 E CA 0.242 56.668 56.400 0.044 0.000 0.866 86 E CB -0.587 29.116 29.700 0.005 0.000 0.916 86 E HN 0.349 nan 8.360 nan 0.000 0.500 87 H N 0.623 119.539 119.070 -0.256 0.000 2.750 87 H HA -0.154 4.402 4.556 0.000 0.000 0.327 87 H C -0.576 174.301 175.328 -0.751 0.000 1.199 87 H CA 0.732 56.356 56.048 -0.706 0.000 1.149 87 H CB -1.429 27.929 29.762 -0.674 0.000 1.543 87 H HN 0.378 nan 8.280 nan 0.000 0.427 88 Q N -0.055 119.637 119.800 -0.180 0.000 2.421 88 Q HA 0.646 4.986 4.340 0.000 0.000 0.280 88 Q C -0.303 175.823 176.000 0.210 0.000 1.085 88 Q CA -0.871 54.952 55.803 0.034 0.000 0.807 88 Q CB 3.484 32.230 28.738 0.014 0.000 1.405 88 Q HN 0.191 nan 8.270 nan 0.000 0.419 89 V N -2.060 117.961 119.914 0.180 0.000 2.823 89 V HA 0.813 4.934 4.120 0.000 0.000 0.312 89 V C -0.358 175.746 176.094 0.016 0.000 1.072 89 V CA -0.769 61.588 62.300 0.096 0.000 0.937 89 V CB 1.691 33.520 31.823 0.010 0.000 1.013 89 V HN 0.833 nan 8.190 nan 0.000 0.430 90 T N 2.651 117.208 114.554 0.005 0.000 2.771 90 T HA 0.693 5.043 4.350 0.000 0.000 0.281 90 T C -0.383 174.274 174.700 -0.073 0.000 0.982 90 T CA -0.126 61.961 62.100 -0.021 0.000 0.978 90 T CB 0.988 69.859 68.868 0.005 0.000 0.930 90 T HN 1.899 nan 8.240 nan 0.000 0.447 91 V N 2.359 122.213 119.914 -0.100 0.000 2.513 91 V HA 0.719 4.839 4.120 0.000 0.000 0.299 91 V C -0.371 175.685 176.094 -0.064 0.000 1.035 91 V CA -1.106 61.114 62.300 -0.132 0.000 0.889 91 V CB 1.523 33.233 31.823 -0.189 0.000 0.988 91 V HN 1.026 nan 8.190 nan 0.000 0.440 92 K N 2.825 123.193 120.400 -0.054 0.000 2.307 92 K HA 0.327 4.647 4.320 0.000 0.000 0.263 92 K C -0.824 175.771 176.600 -0.008 0.000 0.973 92 K CA -0.545 55.724 56.287 -0.030 0.000 0.846 92 K CB 1.313 33.789 32.500 -0.040 0.000 1.100 92 K HN 0.956 nan 8.250 nan 0.000 0.438 93 D N 4.955 125.360 120.400 0.008 0.000 2.346 93 D HA 0.001 4.641 4.640 0.000 0.000 0.260 93 D C 0.876 177.179 176.300 0.006 0.000 1.252 93 D CA -0.131 53.883 54.000 0.024 0.000 0.895 93 D CB 0.956 41.775 40.800 0.033 0.000 1.097 93 D HN 0.445 nan 8.370 nan 0.000 0.489 94 L N 4.776 125.999 121.223 0.001 0.000 2.291 94 L HA -0.111 4.229 4.340 0.000 0.000 0.214 94 L C 2.326 179.189 176.870 -0.013 0.000 1.120 94 L CA 0.888 55.719 54.840 -0.014 0.000 0.799 94 L CB -0.602 41.443 42.059 -0.023 0.000 0.925 94 L HN 0.551 nan 8.230 nan 0.000 0.446 95 V N -3.796 116.115 119.914 -0.006 0.000 2.535 95 V HA -0.022 4.098 4.120 0.000 0.000 0.246 95 V C 2.042 178.133 176.094 -0.005 0.000 1.045 95 V CA 1.446 63.740 62.300 -0.009 0.000 1.058 95 V CB -0.613 31.205 31.823 -0.008 0.000 0.689 95 V HN 0.477 nan 8.190 nan 0.000 0.461 96 S N -0.456 115.245 115.700 0.002 0.000 2.517 96 S HA 0.445 4.915 4.470 0.000 0.000 0.214 96 S C 1.841 176.441 174.600 -0.001 0.000 0.991 96 S CA 0.779 58.980 58.200 0.002 0.000 0.906 96 S CB 0.476 63.680 63.200 0.008 0.000 0.789 96 S HN 1.729 nan 8.310 nan 0.000 0.513 97 G N 1.279 110.077 108.800 -0.003 0.000 2.225 97 G HA2 -0.232 3.728 3.960 0.000 0.000 0.254 97 G HA3 -0.232 3.728 3.960 0.000 0.000 0.254 97 G C -0.174 174.724 174.900 -0.003 0.000 0.988 97 G CA 0.044 45.141 45.100 -0.005 0.000 0.625 97 G HN 0.490 nan 8.290 nan 0.000 0.527 98 E N 1.736 121.938 120.200 0.003 0.000 2.406 98 E HA 0.270 4.620 4.350 0.000 0.000 0.258 98 E C 0.574 177.174 176.600 0.001 0.000 1.043 98 E CA 0.353 56.755 56.400 0.004 0.000 0.929 98 E CB 0.693 30.400 29.700 0.012 0.000 0.969 98 E HN 0.678 nan 8.360 nan 0.000 0.462 99 E N 2.338 122.536 120.200 -0.003 0.000 2.318 99 E HA 0.387 4.737 4.350 0.000 0.000 0.265 99 E C 0.210 176.806 176.600 -0.006 0.000 1.069 99 E CA -0.487 55.908 56.400 -0.009 0.000 0.893 99 E CB 0.988 30.683 29.700 -0.008 0.000 1.076 99 E HN 0.413 nan 8.360 nan 0.000 0.414 100 R N -0.371 120.122 120.500 -0.013 0.000 2.690 100 R HA 0.470 4.810 4.340 0.000 0.000 0.269 100 R C -1.909 174.383 176.300 -0.014 0.000 1.037 100 R CA -0.836 55.259 56.100 -0.008 0.000 0.877 100 R CB 0.813 31.110 30.300 -0.005 0.000 1.255 100 R HN 0.277 nan 8.270 nan 0.000 0.467 101 V N 1.245 121.157 119.914 -0.003 0.000 2.483 101 V HA 0.408 4.528 4.120 0.000 0.000 0.295 101 V C -0.551 175.549 176.094 0.009 0.000 1.035 101 V CA -0.462 61.838 62.300 0.001 0.000 0.896 101 V CB 1.559 33.387 31.823 0.008 0.000 0.986 101 V HN 0.806 nan 8.190 nan 0.000 0.447 102 E N 3.713 123.924 120.200 0.018 0.000 2.238 102 E HA 0.451 4.802 4.350 0.000 0.000 0.267 102 E C -0.767 175.887 176.600 0.089 0.000 0.887 102 E CA -0.542 55.886 56.400 0.048 0.000 0.769 102 E CB 1.324 31.046 29.700 0.037 0.000 1.187 102 E HN 0.654 nan 8.360 nan 0.000 0.416 103 N N 1.984 120.734 118.700 0.085 0.000 2.489 103 N HA 0.374 5.114 4.740 0.000 0.000 0.284 103 N C -1.090 174.506 175.510 0.142 0.000 1.158 103 N CA -0.257 52.821 53.050 0.048 0.000 0.965 103 N CB 0.989 39.476 38.487 0.001 0.000 1.195 103 N HN 0.480 nan 8.380 nan 0.000 0.506 104 Y N -2.089 118.273 120.300 0.104 0.000 2.615 104 Y HA 0.499 5.050 4.550 0.000 0.000 0.341 104 Y C -0.098 175.893 175.900 0.152 0.000 1.089 104 Y CA -0.937 57.231 58.100 0.113 0.000 1.049 104 Y CB 0.962 39.483 38.460 0.102 0.000 1.296 104 Y HN 0.212 nan 8.280 nan 0.000 0.470 105 D N 0.217 120.828 120.400 0.351 0.000 2.323 105 D HA 0.114 4.754 4.640 0.000 0.000 0.218 105 D C -0.264 176.313 176.300 0.462 0.000 0.973 105 D CA 1.097 55.274 54.000 0.295 0.000 0.890 105 D CB 0.446 41.337 40.800 0.152 0.000 1.011 105 D HN 0.341 nan 8.370 nan 0.000 0.499 106 K N 0.505 121.174 120.400 0.449 0.000 2.464 106 K HA 0.448 4.768 4.320 0.000 0.000 0.253 106 K C -1.218 175.444 176.600 0.104 0.000 0.933 106 K CA -0.869 55.619 56.287 0.335 0.000 0.801 106 K CB 2.989 35.604 32.500 0.193 0.000 1.271 106 K HN -0.078 nan 8.250 nan 0.000 0.430 107 L N 3.080 124.250 121.223 -0.087 0.000 2.349 107 L HA 0.561 4.901 4.340 0.000 0.000 0.278 107 L C -1.248 175.634 176.870 0.019 0.000 0.996 107 L CA -0.425 54.228 54.840 -0.312 0.000 0.825 107 L CB 1.122 42.699 42.059 -0.803 0.000 1.243 107 L HN 0.577 nan 8.230 nan 0.000 0.412 108 I N 6.622 127.225 120.570 0.054 0.000 2.362 108 I HA 0.436 4.606 4.170 0.000 0.000 0.289 108 I C -0.309 175.881 176.117 0.121 0.000 0.994 108 I CA -0.635 60.742 61.300 0.128 0.000 1.158 108 I CB 1.438 39.474 38.000 0.059 0.000 1.315 108 I HN 0.590 nan 8.210 nan 0.000 0.451 109 I N 2.165 122.815 120.570 0.133 0.000 2.441 109 I HA 0.565 4.735 4.170 0.000 0.000 0.295 109 I C -0.047 176.172 176.117 0.169 0.000 0.994 109 I CA -0.259 61.133 61.300 0.153 0.000 1.144 109 I CB 2.020 40.108 38.000 0.146 0.000 1.314 109 I HN 0.401 nan 8.210 nan 0.000 0.445 110 S N 6.286 122.106 115.700 0.200 0.000 2.062 110 S HA 0.438 4.908 4.470 0.000 0.000 0.163 110 S C -1.404 173.323 174.600 0.212 0.000 1.612 110 S CA -1.105 57.212 58.200 0.197 0.000 1.251 110 S CB 0.303 63.632 63.200 0.214 0.000 1.174 110 S HN 0.722 nan 8.310 nan 0.000 0.428 111 P HA 0.191 nan 4.420 nan 0.000 0.233 111 P C 1.035 178.460 177.300 0.209 0.000 1.167 111 P CA 0.865 64.118 63.100 0.255 0.000 0.770 111 P CB -0.344 31.595 31.700 0.399 0.000 0.837 112 G N 0.354 109.265 108.800 0.185 0.000 2.645 112 G HA2 0.049 4.009 3.960 0.000 0.000 0.246 112 G HA3 0.049 4.009 3.960 0.000 0.000 0.246 112 G C -0.357 174.637 174.900 0.156 0.000 1.322 112 G CA -0.266 44.935 45.100 0.167 0.000 0.898 112 G HN 0.600 nan 8.290 nan 0.000 0.573 113 A N -2.035 120.873 122.820 0.146 0.000 2.435 113 A HA 0.948 5.268 4.320 0.000 0.000 0.296 113 A C -0.498 177.167 177.584 0.135 0.000 1.147 113 A CA 0.157 52.276 52.037 0.136 0.000 0.775 113 A CB 2.262 21.337 19.000 0.126 0.000 1.340 113 A HN 2.072 nan 8.150 nan 0.000 0.427 114 V N 0.899 120.891 119.914 0.129 0.000 2.876 114 V HA 0.538 4.658 4.120 0.000 0.000 0.312 114 V C -2.585 173.584 176.094 0.124 0.000 1.085 114 V CA -2.005 60.368 62.300 0.121 0.000 0.945 114 V CB 2.596 34.484 31.823 0.108 0.000 1.017 114 V HN 0.778 nan 8.190 nan 0.000 0.428 115 P HA 0.149 nan 4.420 nan 0.000 0.271 115 P C -0.953 176.435 177.300 0.146 0.000 1.220 115 P CA 0.027 63.190 63.100 0.106 0.000 0.768 115 P CB 0.154 31.869 31.700 0.025 0.000 0.848 116 F N 3.590 123.552 119.950 0.020 0.000 2.443 116 F HA 0.178 4.705 4.527 0.000 0.000 0.353 116 F C 0.542 176.353 175.800 0.017 0.000 1.101 116 F CA -0.027 57.987 58.000 0.023 0.000 1.226 116 F CB 0.501 39.513 39.000 0.020 0.000 1.140 116 F HN 0.312 nan 8.300 nan 0.000 0.557 117 E N 4.637 124.848 120.200 0.018 0.000 2.202 117 E HA 0.342 4.692 4.350 0.000 0.000 0.272 117 E C -1.300 175.371 176.600 0.117 0.000 0.951 117 E CA -1.198 55.255 56.400 0.089 0.000 0.813 117 E CB 1.791 31.497 29.700 0.010 0.000 1.151 117 E HN 0.369 nan 8.360 nan 0.000 0.398 118 L N 2.304 123.658 121.223 0.217 0.000 2.367 118 L HA 0.103 4.443 4.340 0.000 0.000 0.275 118 L C -0.093 176.840 176.870 0.105 0.000 1.129 118 L CA 0.289 55.245 54.840 0.193 0.000 0.839 118 L CB 0.351 42.502 42.059 0.153 0.000 1.133 118 L HN 0.448 nan 8.230 nan 0.000 0.453 119 D N 4.919 125.349 120.400 0.050 0.000 2.493 119 D HA 0.395 5.035 4.640 0.000 0.000 0.235 119 D C -0.541 175.774 176.300 0.024 0.000 1.117 119 D CA -0.230 53.786 54.000 0.027 0.000 0.930 119 D CB 0.003 40.791 40.800 -0.020 0.000 1.010 119 D HN 0.377 nan 8.370 nan 0.000 0.514 120 I N -1.167 119.423 120.570 0.033 0.000 3.145 120 I HA 0.712 4.882 4.170 0.000 0.000 0.313 120 I C -2.629 173.503 176.117 0.024 0.000 1.122 120 I CA -3.112 58.179 61.300 -0.014 0.000 0.987 120 I CB 1.974 39.898 38.000 -0.127 0.000 1.236 120 I HN -0.102 nan 8.210 nan 0.000 0.453 121 P HA 0.209 nan 4.420 nan 0.000 0.264 121 P C 0.633 177.993 177.300 0.100 0.000 1.193 121 P CA 1.011 64.136 63.100 0.041 0.000 0.763 121 P CB 0.698 32.408 31.700 0.017 0.000 0.810 122 G N 2.575 111.466 108.800 0.151 0.000 2.232 122 G HA2 -0.297 3.663 3.960 0.000 0.000 0.226 122 G HA3 -0.297 3.663 3.960 0.000 0.000 0.226 122 G C 1.354 176.439 174.900 0.309 0.000 0.996 122 G CA 0.316 45.562 45.100 0.244 0.000 0.626 122 G HN 0.552 nan 8.290 nan 0.000 0.509 123 K N 0.202 120.794 120.400 0.320 0.000 2.195 123 K HA -0.243 4.077 4.320 0.000 0.000 0.216 123 K C -0.014 176.655 176.600 0.114 0.000 1.039 123 K CA 2.336 58.780 56.287 0.261 0.000 0.940 123 K CB -0.137 32.449 32.500 0.144 0.000 0.778 123 K HN 0.483 nan 8.250 nan 0.000 0.475 124 D N -0.150 120.292 120.400 0.071 0.000 2.472 124 D HA 0.179 4.819 4.640 0.000 0.000 0.248 124 D C -0.747 175.565 176.300 0.021 0.000 1.271 124 D CA -0.169 53.844 54.000 0.023 0.000 0.888 124 D CB 0.471 41.298 40.800 0.045 0.000 1.337 124 D HN 0.032 nan 8.370 nan 0.000 0.526 125 L N 0.816 122.035 121.223 -0.007 0.000 2.466 125 L HA 0.227 4.568 4.340 0.000 0.000 0.257 125 L C 1.205 178.066 176.870 -0.015 0.000 1.189 125 L CA -0.359 54.476 54.840 -0.008 0.000 0.813 125 L CB 0.685 42.732 42.059 -0.019 0.000 1.118 125 L HN 0.152 nan 8.230 nan 0.000 0.471 126 D N 0.644 121.046 120.400 0.003 0.000 2.361 126 D HA 0.001 4.641 4.640 0.000 0.000 0.239 126 D C 0.092 176.379 176.300 -0.021 0.000 1.200 126 D CA 0.206 54.225 54.000 0.030 0.000 0.915 126 D CB 0.333 41.156 40.800 0.037 0.000 1.170 126 D HN 0.616 nan 8.370 nan 0.000 0.444 127 N N -0.563 118.147 118.700 0.017 0.000 2.776 127 N HA -0.183 4.557 4.740 0.000 0.000 0.249 127 N C -0.825 174.521 175.510 -0.274 0.000 1.111 127 N CA 0.078 52.990 53.050 -0.230 0.000 0.711 127 N CB -1.158 37.164 38.487 -0.274 0.000 1.065 127 N HN 0.378 nan 8.380 nan 0.000 0.556 128 I N 1.513 122.039 120.570 -0.072 0.000 2.359 128 I HA 0.283 4.453 4.170 0.000 0.000 0.284 128 I C -0.435 175.762 176.117 0.135 0.000 1.018 128 I CA -0.664 60.552 61.300 -0.140 0.000 1.173 128 I CB 0.328 38.147 38.000 -0.302 0.000 1.326 128 I HN -0.015 nan 8.210 nan 0.000 0.462 129 Y N 5.620 125.800 120.300 -0.200 0.000 2.496 129 Y HA 0.568 5.118 4.550 0.000 0.000 0.331 129 Y C 0.050 175.532 175.900 -0.697 0.000 1.140 129 Y CA -1.223 56.637 58.100 -0.400 0.000 1.166 129 Y CB 1.323 39.709 38.460 -0.122 0.000 1.249 129 Y HN 0.244 nan 8.280 nan 0.000 0.479 130 L N 1.715 122.115 121.223 -1.372 0.000 2.298 130 L HA 0.524 4.864 4.340 0.000 0.000 0.268 130 L C -0.303 176.053 176.870 -0.856 0.000 1.010 130 L CA -1.184 53.040 54.840 -1.027 0.000 0.812 130 L CB 1.273 42.689 42.059 -1.072 0.000 1.331 130 L HN 0.633 nan 8.230 nan 0.000 0.450 131 M N 2.199 121.572 119.600 -0.378 0.000 1.986 131 M HA 0.462 4.942 4.480 0.000 0.000 0.247 131 M C -1.085 175.235 176.300 0.034 0.000 0.851 131 M CA -0.198 55.050 55.300 -0.087 0.000 0.785 131 M CB 0.350 32.965 32.600 0.025 0.000 1.554 131 M HN 0.576 nan 8.290 nan 0.000 0.361 132 R N 3.000 123.583 120.500 0.139 0.000 2.536 132 R HA 0.680 5.020 4.340 0.000 0.000 0.269 132 R C -0.719 175.761 176.300 0.301 0.000 1.113 132 R CA 0.306 56.537 56.100 0.218 0.000 0.948 132 R CB 1.811 32.212 30.300 0.168 0.000 1.237 132 R HN 0.803 nan 8.270 nan 0.000 0.441 133 G N 2.644 111.613 108.800 0.283 0.000 2.746 133 G HA2 -0.202 3.758 3.960 0.000 0.000 0.685 133 G HA3 -0.202 3.758 3.960 0.000 0.000 0.685 133 G C 0.237 174.988 174.900 -0.249 0.000 1.350 133 G CA -0.133 45.041 45.100 0.123 0.000 0.837 133 G HN 0.640 nan 8.290 nan 0.000 0.564 134 R N -0.145 119.810 120.500 -0.909 0.000 2.083 134 R HA -0.136 4.204 4.340 0.000 0.000 0.237 134 R C 2.793 178.713 176.300 -0.634 0.000 1.137 134 R CA 2.321 57.621 56.100 -1.333 0.000 0.951 134 R CB -0.354 29.148 30.300 -1.331 0.000 0.851 134 R HN 0.673 nan 8.270 nan 0.000 0.434 135 Q N -0.982 118.530 119.800 -0.481 0.000 2.079 135 Q HA -0.181 4.160 4.340 0.000 0.000 0.200 135 Q C 2.030 177.795 176.000 -0.392 0.000 0.974 135 Q CA 1.433 56.965 55.803 -0.450 0.000 0.840 135 Q CB -0.448 27.965 28.738 -0.542 0.000 0.898 135 Q HN 0.474 nan 8.270 nan 0.000 0.430 136 W N 0.924 122.109 121.300 -0.192 0.000 2.402 136 W HA -0.048 4.612 4.660 0.000 0.000 0.286 136 W C 2.457 178.945 176.519 -0.052 0.000 1.221 136 W CA 0.721 57.978 57.345 -0.148 0.000 1.257 136 W CB -0.194 29.215 29.460 -0.084 0.000 1.120 136 W HN 0.159 nan 8.180 nan 0.000 0.551 137 A N 0.624 123.538 122.820 0.157 0.000 1.883 137 A HA -0.212 4.108 4.320 0.000 0.000 0.217 137 A C 1.825 179.570 177.584 0.269 0.000 1.186 137 A CA 1.780 53.953 52.037 0.226 0.000 0.624 137 A CB -0.943 18.135 19.000 0.131 0.000 0.822 137 A HN 0.284 nan 8.150 nan 0.000 0.444 138 I N -0.584 120.034 120.570 0.080 0.000 2.179 138 I HA -0.273 3.897 4.170 0.000 0.000 0.242 138 I C 2.478 178.656 176.117 0.102 0.000 1.088 138 I CA 1.639 62.995 61.300 0.094 0.000 1.357 138 I CB -0.337 37.621 38.000 -0.070 0.000 1.051 138 I HN 0.310 nan 8.210 nan 0.000 0.409 139 K N 0.204 120.629 120.400 0.041 0.000 2.097 139 K HA -0.163 4.157 4.320 0.000 0.000 0.206 139 K C 2.052 178.841 176.600 0.315 0.000 1.049 139 K CA 1.108 57.447 56.287 0.087 0.000 0.933 139 K CB -0.156 32.246 32.500 -0.164 0.000 0.717 139 K HN 0.128 nan 8.250 nan 0.000 0.442 140 L N 1.646 123.087 121.223 0.364 0.000 2.056 140 L HA -0.139 4.201 4.340 0.000 0.000 0.207 140 L C 2.276 179.331 176.870 0.309 0.000 1.078 140 L CA 1.692 56.824 54.840 0.487 0.000 0.749 140 L CB -0.790 41.540 42.059 0.451 0.000 0.901 140 L HN 0.013 nan 8.230 nan 0.000 0.433 141 K N -0.377 120.125 120.400 0.169 0.000 2.032 141 K HA -0.188 4.132 4.320 0.000 0.000 0.209 141 K C 2.056 178.680 176.600 0.040 0.000 1.048 141 K CA 1.388 57.670 56.287 -0.008 0.000 0.927 141 K CB -0.193 32.274 32.500 -0.055 0.000 0.712 141 K HN 0.239 nan 8.250 nan 0.000 0.441 142 Q N 0.686 120.552 119.800 0.110 0.000 2.135 142 Q HA -0.145 4.195 4.340 0.000 0.000 0.204 142 Q C 1.750 177.829 176.000 0.131 0.000 0.981 142 Q CA 1.361 57.226 55.803 0.102 0.000 0.856 142 Q CB -0.214 28.592 28.738 0.113 0.000 0.902 142 Q HN 0.316 nan 8.270 nan 0.000 0.425 143 K N -0.029 120.504 120.400 0.221 0.000 2.365 143 K HA 0.010 4.330 4.320 0.000 0.000 0.199 143 K C 1.950 178.715 176.600 0.275 0.000 1.045 143 K CA 0.551 56.984 56.287 0.244 0.000 0.962 143 K CB -0.168 32.510 32.500 0.297 0.000 0.759 143 K HN 0.162 nan 8.250 nan 0.000 0.469 144 T N 1.242 115.901 114.554 0.175 0.000 2.833 144 T HA -0.069 4.281 4.350 0.000 0.000 0.269 144 T C 1.551 176.265 174.700 0.022 0.000 1.054 144 T CA 1.378 63.481 62.100 0.004 0.000 1.135 144 T CB 0.088 68.821 68.868 -0.225 0.000 0.869 144 T HN 0.172 nan 8.240 nan 0.000 0.466 145 V N -1.117 118.814 119.914 0.028 0.000 3.483 145 V HA 0.361 4.481 4.120 0.000 0.000 0.301 145 V C 0.215 176.331 176.094 0.037 0.000 1.389 145 V CA -0.520 61.792 62.300 0.019 0.000 1.101 145 V CB 0.062 31.885 31.823 0.000 0.000 0.971 145 V HN 0.113 nan 8.190 nan 0.000 0.434 146 D N 3.218 123.654 120.400 0.060 0.000 2.325 146 D HA 0.234 4.875 4.640 0.000 0.000 0.251 146 D C -1.046 175.280 176.300 0.044 0.000 1.196 146 D CA -1.852 52.180 54.000 0.052 0.000 0.866 146 D CB 2.131 42.969 40.800 0.062 0.000 1.101 146 D HN 0.227 nan 8.370 nan 0.000 0.476 147 P HA -0.117 nan 4.420 nan 0.000 0.222 147 P C 0.632 177.947 177.300 0.024 0.000 1.147 147 P CA 0.815 63.931 63.100 0.027 0.000 0.790 147 P CB 0.502 32.215 31.700 0.020 0.000 0.780 148 E N -0.079 120.133 120.200 0.021 0.000 2.347 148 E HA 0.011 4.361 4.350 0.000 0.000 0.196 148 E C 0.541 177.146 176.600 0.008 0.000 1.008 148 E CA 0.420 56.828 56.400 0.012 0.000 0.852 148 E CB -0.031 29.674 29.700 0.008 0.000 0.783 148 E HN 0.175 nan 8.360 nan 0.000 0.505 149 V N 3.575 123.498 119.914 0.016 0.000 2.372 149 V HA 0.054 4.174 4.120 0.000 0.000 0.261 149 V C 0.892 176.999 176.094 0.022 0.000 1.055 149 V CA -0.043 62.261 62.300 0.006 0.000 0.930 149 V CB 0.802 32.636 31.823 0.018 0.000 1.031 149 V HN 0.156 nan 8.190 nan 0.000 0.479 150 N N 2.995 121.700 118.700 0.010 0.000 2.516 150 N HA 0.114 4.854 4.740 0.000 0.000 0.197 150 N C 0.165 175.686 175.510 0.017 0.000 1.064 150 N CA 0.236 53.299 53.050 0.022 0.000 0.866 150 N CB 0.492 38.991 38.487 0.019 0.000 1.255 150 N HN 0.508 nan 8.380 nan 0.000 0.447 151 N N 1.296 119.993 118.700 -0.004 0.000 2.424 151 N HA 0.272 5.012 4.740 0.000 0.000 0.271 151 N C -0.941 174.533 175.510 -0.060 0.000 0.985 151 N CA -0.119 52.925 53.050 -0.010 0.000 0.921 151 N CB 2.920 41.411 38.487 0.006 0.000 1.149 151 N HN -0.211 nan 8.380 nan 0.000 0.492 152 V N 2.418 122.281 119.914 -0.084 0.000 2.459 152 V HA 0.368 4.488 4.120 0.000 0.000 0.295 152 V C 0.037 176.053 176.094 -0.131 0.000 1.029 152 V CA -0.735 61.455 62.300 -0.184 0.000 0.874 152 V CB 2.052 33.703 31.823 -0.286 0.000 0.985 152 V HN 0.291 nan 8.190 nan 0.000 0.438 153 V N 5.878 125.710 119.914 -0.137 0.000 2.417 153 V HA 0.506 4.626 4.120 0.000 0.000 0.291 153 V C -0.163 175.865 176.094 -0.110 0.000 1.024 153 V CA -0.561 61.673 62.300 -0.110 0.000 0.861 153 V CB 1.901 33.684 31.823 -0.066 0.000 0.985 153 V HN 0.712 nan 8.190 nan 0.000 0.436 154 V N 5.860 125.721 119.914 -0.089 0.000 2.513 154 V HA 0.673 4.793 4.120 0.000 0.000 0.299 154 V C -0.473 175.595 176.094 -0.043 0.000 1.035 154 V CA -0.452 61.813 62.300 -0.059 0.000 0.889 154 V CB 1.608 33.416 31.823 -0.025 0.000 0.988 154 V HN 0.702 nan 8.190 nan 0.000 0.440 155 I N 6.275 126.835 120.570 -0.016 0.000 2.312 155 I HA 0.806 4.976 4.170 0.000 0.000 0.290 155 I C 0.669 176.784 176.117 -0.004 0.000 1.008 155 I CA 0.218 61.515 61.300 -0.005 0.000 1.226 155 I CB 1.075 39.099 38.000 0.041 0.000 1.371 155 I HN 1.213 nan 8.210 nan 0.000 0.468 156 G N 3.723 112.512 108.800 -0.018 0.000 3.187 156 G HA2 -0.046 3.914 3.960 0.000 0.000 0.682 156 G HA3 -0.046 3.914 3.960 0.000 0.000 0.682 156 G C -0.277 174.621 174.900 -0.004 0.000 1.266 156 G CA -0.373 44.716 45.100 -0.018 0.000 0.902 156 G HN 0.724 nan 8.290 nan 0.000 0.589 157 S N 1.321 117.017 115.700 -0.008 0.000 2.457 157 S HA 0.680 5.150 4.470 0.000 0.000 0.237 157 S C 1.062 175.680 174.600 0.031 0.000 1.213 157 S CA 0.591 58.799 58.200 0.013 0.000 1.218 157 S CB 0.731 63.931 63.200 -0.002 0.000 0.922 157 S HN 1.818 nan 8.310 nan 0.000 0.488 158 G N 0.612 109.441 108.800 0.050 0.000 2.736 158 G HA2 0.449 4.409 3.960 0.000 0.000 0.229 158 G HA3 0.449 4.409 3.960 0.000 0.000 0.229 158 G C 0.207 175.182 174.900 0.125 0.000 1.380 158 G CA -0.727 44.429 45.100 0.093 0.000 1.040 158 G HN 0.234 nan 8.290 nan 0.000 0.568 159 Y N -0.226 120.132 120.300 0.096 0.000 2.097 159 Y HA -0.074 4.476 4.550 0.000 0.000 0.282 159 Y C 2.881 178.785 175.900 0.007 0.000 1.152 159 Y CA 1.028 59.110 58.100 -0.029 0.000 1.136 159 Y CB -0.593 37.775 38.460 -0.153 0.000 0.975 159 Y HN 0.215 nan 8.280 nan 0.000 0.498 160 I N -0.873 119.815 120.570 0.196 0.000 2.286 160 I HA -0.245 3.925 4.170 0.000 0.000 0.248 160 I C 2.610 178.789 176.117 0.104 0.000 1.115 160 I CA 1.372 62.747 61.300 0.125 0.000 1.392 160 I CB -0.918 37.145 38.000 0.105 0.000 1.065 160 I HN 0.242 nan 8.210 nan 0.000 0.418 161 G N 1.453 110.311 108.800 0.095 0.000 2.433 161 G HA2 -0.193 3.767 3.960 0.000 0.000 0.216 161 G HA3 -0.193 3.767 3.960 0.000 0.000 0.216 161 G C 1.559 176.509 174.900 0.083 0.000 1.186 161 G CA 0.422 45.566 45.100 0.072 0.000 0.779 161 G HN 0.176 nan 8.290 nan 0.000 0.543 162 I N 1.222 121.851 120.570 0.100 0.000 2.394 162 I HA -0.057 4.113 4.170 0.000 0.000 0.251 162 I C 2.533 178.688 176.117 0.064 0.000 1.136 162 I CA 0.899 62.257 61.300 0.097 0.000 1.425 162 I CB -1.030 37.051 38.000 0.135 0.000 1.079 162 I HN 0.365 nan 8.210 nan 0.000 0.425 163 E N 1.062 121.300 120.200 0.063 0.000 2.072 163 E HA -0.138 4.212 4.350 0.000 0.000 0.191 163 E C 2.374 179.007 176.600 0.055 0.000 0.985 163 E CA 1.276 57.688 56.400 0.020 0.000 0.801 163 E CB -0.087 29.625 29.700 0.020 0.000 0.750 163 E HN 0.453 nan 8.360 nan 0.000 0.452 164 A N 1.675 124.565 122.820 0.118 0.000 1.902 164 A HA -0.129 4.191 4.320 0.000 0.000 0.217 164 A C 2.423 180.167 177.584 0.267 0.000 1.181 164 A CA 1.697 53.870 52.037 0.227 0.000 0.623 164 A CB -0.715 18.410 19.000 0.208 0.000 0.818 164 A HN 0.289 nan 8.150 nan 0.000 0.443 165 A N -0.291 122.627 122.820 0.163 0.000 1.883 165 A HA -0.241 4.079 4.320 0.000 0.000 0.217 165 A C 2.081 179.755 177.584 0.150 0.000 1.186 165 A CA 1.992 54.124 52.037 0.159 0.000 0.624 165 A CB -0.606 18.465 19.000 0.117 0.000 0.822 165 A HN 0.695 nan 8.150 nan 0.000 0.444 166 E N -0.361 119.852 120.200 0.022 0.000 2.072 166 E HA -0.069 4.281 4.350 0.000 0.000 0.191 166 E C 2.125 178.680 176.600 -0.074 0.000 0.985 166 E CA 0.942 57.252 56.400 -0.150 0.000 0.801 166 E CB -0.256 29.155 29.700 -0.483 0.000 0.750 166 E HN 0.521 nan 8.360 nan 0.000 0.452 167 A N 0.133 122.909 122.820 -0.074 0.000 1.930 167 A HA -0.122 4.198 4.320 0.000 0.000 0.217 167 A C 1.840 179.280 177.584 -0.239 0.000 1.175 167 A CA 1.041 52.976 52.037 -0.170 0.000 0.627 167 A CB -0.700 18.155 19.000 -0.241 0.000 0.815 167 A HN 0.340 nan 8.150 nan 0.000 0.443 168 F N -0.086 119.877 119.950 0.021 0.000 2.234 168 F HA 0.054 4.581 4.527 0.000 0.000 0.296 168 F C 2.743 178.574 175.800 0.051 0.000 1.089 168 F CA 0.815 58.832 58.000 0.029 0.000 1.343 168 F CB -0.379 38.636 39.000 0.025 0.000 1.040 168 F HN 0.248 nan 8.300 nan 0.000 0.498 169 A N 0.154 123.109 122.820 0.225 0.000 1.902 169 A HA -0.219 4.101 4.320 0.000 0.000 0.217 169 A C 2.171 179.853 177.584 0.164 0.000 1.181 169 A CA 1.706 53.868 52.037 0.208 0.000 0.623 169 A CB -0.624 18.559 19.000 0.306 0.000 0.818 169 A HN 0.317 nan 8.150 nan 0.000 0.443 170 K N -0.425 120.057 120.400 0.136 0.000 2.283 170 K HA 0.035 4.355 4.320 0.000 0.000 0.202 170 K C 1.776 178.392 176.600 0.028 0.000 1.048 170 K CA 0.829 57.172 56.287 0.094 0.000 0.948 170 K CB -0.198 32.333 32.500 0.052 0.000 0.742 170 K HN 0.444 nan 8.250 nan 0.000 0.458 171 A N 0.230 123.046 122.820 -0.008 0.000 2.238 171 A HA 0.196 4.516 4.320 0.000 0.000 0.208 171 A C 1.344 178.946 177.584 0.029 0.000 1.177 171 A CA 0.824 52.846 52.037 -0.026 0.000 0.804 171 A CB -0.184 18.754 19.000 -0.104 0.000 0.823 171 A HN 0.396 nan 8.150 nan 0.000 0.482 172 G N -0.914 107.921 108.800 0.059 0.000 2.179 172 G HA2 -0.186 3.774 3.960 0.000 0.000 0.220 172 G HA3 -0.186 3.774 3.960 0.000 0.000 0.220 172 G C 0.194 175.143 174.900 0.082 0.000 0.990 172 G CA 0.224 45.361 45.100 0.062 0.000 0.646 172 G HN 0.421 nan 8.290 nan 0.000 0.517 173 K N -0.120 120.354 120.400 0.122 0.000 2.127 173 K HA 0.654 4.974 4.320 0.000 0.000 0.240 173 K C 0.014 176.672 176.600 0.097 0.000 1.024 173 K CA -0.696 55.661 56.287 0.118 0.000 0.918 173 K CB 0.569 33.170 32.500 0.170 0.000 1.108 173 K HN 0.011 nan 8.250 nan 0.000 0.485 174 K N 0.795 121.236 120.400 0.068 0.000 2.248 174 K HA 0.305 4.625 4.320 0.000 0.000 0.281 174 K C -0.797 175.833 176.600 0.050 0.000 1.054 174 K CA -0.419 55.901 56.287 0.057 0.000 0.903 174 K CB 0.993 33.519 32.500 0.043 0.000 1.077 174 K HN 0.244 nan 8.250 nan 0.000 0.474 175 V N 2.987 122.936 119.914 0.058 0.000 2.459 175 V HA 0.453 4.573 4.120 0.000 0.000 0.295 175 V C -0.198 175.899 176.094 0.005 0.000 1.029 175 V CA -0.771 61.551 62.300 0.037 0.000 0.874 175 V CB 1.986 33.864 31.823 0.091 0.000 0.985 175 V HN 0.722 nan 8.190 nan 0.000 0.438 176 T N 4.030 118.554 114.554 -0.050 0.000 2.807 176 T HA 0.581 4.931 4.350 0.000 0.000 0.279 176 T C -0.450 174.169 174.700 -0.134 0.000 0.993 176 T CA -0.386 61.643 62.100 -0.118 0.000 0.970 176 T CB 1.683 70.409 68.868 -0.237 0.000 0.950 176 T HN 0.346 nan 8.240 nan 0.000 0.441 177 V N 4.895 124.743 119.914 -0.110 0.000 2.417 177 V HA 0.512 4.632 4.120 0.000 0.000 0.291 177 V C -0.206 175.814 176.094 -0.123 0.000 1.024 177 V CA -0.751 61.498 62.300 -0.084 0.000 0.861 177 V CB 1.235 33.044 31.823 -0.023 0.000 0.985 177 V HN 0.780 nan 8.190 nan 0.000 0.436 178 I N 4.275 124.771 120.570 -0.124 0.000 2.404 178 I HA 0.570 4.740 4.170 0.000 0.000 0.293 178 I C -0.640 175.438 176.117 -0.065 0.000 0.992 178 I CA -0.227 61.002 61.300 -0.118 0.000 1.149 178 I CB 1.895 39.810 38.000 -0.141 0.000 1.315 178 I HN 0.525 nan 8.210 nan 0.000 0.446 179 D N 4.354 124.722 120.400 -0.054 0.000 2.661 179 D HA 0.363 5.003 4.640 0.000 0.000 0.228 179 D C 0.639 176.913 176.300 -0.043 0.000 1.183 179 D CA -0.518 53.454 54.000 -0.047 0.000 0.844 179 D CB 2.491 43.262 40.800 -0.048 0.000 1.555 179 D HN 0.520 nan 8.370 nan 0.000 0.453 180 I N -0.556 119.985 120.570 -0.049 0.000 2.500 180 I HA 0.079 4.249 4.170 0.000 0.000 0.252 180 I C 0.908 176.995 176.117 -0.049 0.000 1.142 180 I CA 0.295 61.568 61.300 -0.045 0.000 1.451 180 I CB -0.074 37.895 38.000 -0.053 0.000 1.093 180 I HN 0.070 nan 8.210 nan 0.000 0.430 181 L N 2.397 123.584 121.223 -0.060 0.000 2.475 181 L HA 0.031 4.371 4.340 0.000 0.000 0.250 181 L C 1.379 178.219 176.870 -0.051 0.000 1.224 181 L CA 0.177 54.980 54.840 -0.063 0.000 0.821 181 L CB 0.219 42.230 42.059 -0.079 0.000 1.141 181 L HN 0.371 nan 8.230 nan 0.000 0.494 182 D N -0.506 119.863 120.400 -0.051 0.000 2.379 182 D HA 0.019 4.660 4.640 0.000 0.000 0.208 182 D C 0.420 176.694 176.300 -0.043 0.000 1.065 182 D CA 0.155 54.130 54.000 -0.041 0.000 0.848 182 D CB 0.600 41.378 40.800 -0.038 0.000 0.949 182 D HN 0.386 nan 8.370 nan 0.000 0.509 183 R N 1.147 121.616 120.500 -0.052 0.000 2.628 183 R HA 0.405 4.745 4.340 0.000 0.000 0.288 183 R C -2.686 173.581 176.300 -0.054 0.000 0.980 183 R CA -1.772 54.296 56.100 -0.053 0.000 0.891 183 R CB 2.417 32.681 30.300 -0.060 0.000 1.188 183 R HN -0.022 nan 8.270 nan 0.000 0.450 184 P HA 0.015 nan 4.420 nan 0.000 0.268 184 P C 0.248 177.521 177.300 -0.045 0.000 1.205 184 P CA 0.114 63.195 63.100 -0.032 0.000 0.771 184 P CB 0.818 32.510 31.700 -0.014 0.000 0.858 185 L N 0.823 122.032 121.223 -0.024 0.000 4.367 185 L HA -0.272 4.068 4.340 0.000 0.000 0.424 185 L C 1.866 178.696 176.870 -0.066 0.000 1.152 185 L CA 0.709 55.544 54.840 -0.008 0.000 0.974 185 L CB -2.165 39.869 42.059 -0.043 0.000 2.012 185 L HN 0.627 nan 8.230 nan 0.000 0.922 186 G N -0.490 108.246 108.800 -0.106 0.000 2.462 186 G HA2 -0.144 3.816 3.960 0.000 0.000 0.220 186 G HA3 -0.144 3.816 3.960 0.000 0.000 0.220 186 G C 1.284 176.058 174.900 -0.211 0.000 1.121 186 G CA 0.933 45.952 45.100 -0.135 0.000 0.758 186 G HN 0.300 nan 8.290 nan 0.000 0.559 187 V N -0.562 119.154 119.914 -0.329 0.000 2.515 187 V HA -0.131 3.989 4.120 0.000 0.000 0.250 187 V C 2.168 177.847 176.094 -0.693 0.000 1.058 187 V CA 1.462 63.417 62.300 -0.576 0.000 1.064 187 V CB -0.485 30.839 31.823 -0.831 0.000 0.675 187 V HN 0.524 nan 8.190 nan 0.000 0.461 188 Y N -2.080 118.080 120.300 -0.234 0.000 2.524 188 Y HA 0.440 4.990 4.550 0.000 0.000 0.270 188 Y C 0.462 176.231 175.900 -0.218 0.000 1.094 188 Y CA -0.370 57.605 58.100 -0.207 0.000 1.276 188 Y CB 0.457 38.772 38.460 -0.242 0.000 1.130 188 Y HN 0.087 nan 8.280 nan 0.000 0.536 189 L N -0.117 121.025 121.223 -0.135 0.000 2.371 189 L HA 0.386 4.726 4.340 0.000 0.000 0.262 189 L C -0.689 176.096 176.870 -0.141 0.000 1.006 189 L CA -1.177 53.517 54.840 -0.243 0.000 0.818 189 L CB 1.608 43.455 42.059 -0.354 0.000 1.354 189 L HN -0.110 nan 8.230 nan 0.000 0.415 190 D N 0.409 120.769 120.400 -0.068 0.000 2.451 190 D HA 0.215 4.855 4.640 0.000 0.000 0.259 190 D C 0.857 177.208 176.300 0.086 0.000 1.201 190 D CA -0.396 53.625 54.000 0.035 0.000 1.028 190 D CB 0.933 41.787 40.800 0.091 0.000 1.095 190 D HN 0.368 nan 8.370 nan 0.000 0.539 191 K N 0.246 120.670 120.400 0.041 0.000 2.103 191 K HA -0.150 4.170 4.320 0.000 0.000 0.207 191 K C 1.477 178.069 176.600 -0.012 0.000 1.048 191 K CA 1.132 57.421 56.287 0.003 0.000 0.930 191 K CB 0.185 32.679 32.500 -0.009 0.000 0.716 191 K HN 0.380 nan 8.250 nan 0.000 0.444 192 E N -0.275 119.929 120.200 0.006 0.000 2.274 192 E HA -0.163 4.187 4.350 0.000 0.000 0.194 192 E C 1.630 177.992 176.600 -0.398 0.000 0.996 192 E CA 0.999 57.314 56.400 -0.142 0.000 0.840 192 E CB -0.330 29.289 29.700 -0.136 0.000 0.772 192 E HN 0.317 nan 8.360 nan 0.000 0.491 193 F N 2.206 122.023 119.950 -0.222 0.000 2.220 193 F HA -0.013 4.514 4.527 0.000 0.000 0.290 193 F C 2.781 178.348 175.800 -0.389 0.000 1.080 193 F CA 1.575 59.341 58.000 -0.389 0.000 1.318 193 F CB -0.808 37.986 39.000 -0.343 0.000 1.063 193 F HN 0.063 nan 8.300 nan 0.000 0.498 194 T N -2.936 111.560 114.554 -0.096 0.000 2.995 194 T HA -0.111 4.239 4.350 0.000 0.000 0.269 194 T C 1.387 175.997 174.700 -0.149 0.000 1.091 194 T CA 1.253 63.269 62.100 -0.141 0.000 1.128 194 T CB -0.418 68.390 68.868 -0.100 0.000 0.891 194 T HN 0.038 nan 8.240 nan 0.000 0.492 195 D N 1.251 121.562 120.400 -0.149 0.000 2.144 195 D HA -0.028 4.612 4.640 0.000 0.000 0.199 195 D C 2.224 178.418 176.300 -0.177 0.000 0.984 195 D CA 0.694 54.616 54.000 -0.129 0.000 0.834 195 D CB -0.275 40.466 40.800 -0.099 0.000 0.955 195 D HN 0.342 nan 8.370 nan 0.000 0.465 196 V N 0.758 120.492 119.914 -0.300 0.000 2.379 196 V HA -0.136 3.984 4.120 0.000 0.000 0.245 196 V C 2.522 178.381 176.094 -0.391 0.000 1.044 196 V CA 0.926 62.987 62.300 -0.399 0.000 1.036 196 V CB -0.297 31.063 31.823 -0.770 0.000 0.664 196 V HN 0.177 nan 8.190 nan 0.000 0.453 197 L N -0.414 120.589 121.223 -0.365 0.000 2.217 197 L HA -0.098 4.242 4.340 0.000 0.000 0.211 197 L C 2.573 179.388 176.870 -0.091 0.000 1.107 197 L CA 1.310 56.013 54.840 -0.229 0.000 0.783 197 L CB -0.828 41.125 42.059 -0.175 0.000 0.919 197 L HN 0.341 nan 8.230 nan 0.000 0.442 198 T N -0.577 113.922 114.554 -0.092 0.000 2.708 198 T HA -0.195 4.155 4.350 0.000 0.000 0.266 198 T C 1.708 176.386 174.700 -0.037 0.000 1.037 198 T CA 1.344 63.418 62.100 -0.044 0.000 1.146 198 T CB -0.125 68.714 68.868 -0.048 0.000 0.865 198 T HN 0.371 nan 8.240 nan 0.000 0.435 199 E N 0.554 120.721 120.200 -0.056 0.000 2.049 199 E HA -0.234 4.116 4.350 0.000 0.000 0.198 199 E C 2.349 178.931 176.600 -0.030 0.000 1.007 199 E CA 1.485 57.862 56.400 -0.038 0.000 0.809 199 E CB -0.167 29.512 29.700 -0.035 0.000 0.749 199 E HN 0.415 nan 8.360 nan 0.000 0.450 200 E N 0.696 120.885 120.200 -0.019 0.000 2.058 200 E HA -0.194 4.156 4.350 0.000 0.000 0.194 200 E C 1.997 178.545 176.600 -0.087 0.000 0.997 200 E CA 1.494 57.899 56.400 0.008 0.000 0.801 200 E CB -0.077 29.713 29.700 0.150 0.000 0.746 200 E HN 0.207 nan 8.360 nan 0.000 0.450 201 M N -0.197 119.408 119.600 0.008 0.000 2.132 201 M HA -0.123 4.357 4.480 0.000 0.000 0.263 201 M C 2.150 178.427 176.300 -0.039 0.000 1.065 201 M CA 1.554 56.878 55.300 0.039 0.000 1.122 201 M CB -0.220 32.468 32.600 0.146 0.000 1.365 201 M HN 0.128 nan 8.290 nan 0.000 0.411 202 E N 0.370 120.552 120.200 -0.030 0.000 2.150 202 E HA -0.116 4.234 4.350 0.000 0.000 0.193 202 E C 2.001 178.566 176.600 -0.058 0.000 0.985 202 E CA 0.983 57.365 56.400 -0.029 0.000 0.814 202 E CB -0.087 29.604 29.700 -0.016 0.000 0.752 202 E HN 0.487 nan 8.360 nan 0.000 0.466 203 A N 1.256 124.022 122.820 -0.090 0.000 2.070 203 A HA -0.138 4.182 4.320 0.000 0.000 0.220 203 A C 1.226 178.714 177.584 -0.159 0.000 1.159 203 A CA 1.172 53.145 52.037 -0.106 0.000 0.656 203 A CB -0.204 18.730 19.000 -0.110 0.000 0.800 203 A HN 0.119 nan 8.150 nan 0.000 0.453 204 N N 1.130 119.684 118.700 -0.244 0.000 2.380 204 N HA 0.071 4.811 4.740 0.000 0.000 0.255 204 N C -0.577 174.879 175.510 -0.091 0.000 1.158 204 N CA 0.236 53.128 53.050 -0.264 0.000 0.878 204 N CB -0.123 37.959 38.487 -0.675 0.000 1.138 204 N HN 0.572 nan 8.380 nan 0.000 0.509 205 N N 0.526 119.196 118.700 -0.050 0.000 2.678 205 N HA -0.249 4.491 4.740 0.000 0.000 0.268 205 N C -0.972 174.558 175.510 0.033 0.000 1.010 205 N CA 0.602 53.651 53.050 -0.001 0.000 0.784 205 N CB -1.441 37.052 38.487 0.010 0.000 0.905 205 N HN 0.382 nan 8.380 nan 0.000 0.552 206 I N 0.892 121.484 120.570 0.037 0.000 2.378 206 I HA 0.169 4.339 4.170 0.000 0.000 0.291 206 I C 0.462 176.598 176.117 0.033 0.000 0.992 206 I CA -0.576 60.762 61.300 0.062 0.000 1.154 206 I CB 1.871 39.938 38.000 0.112 0.000 1.315 206 I HN 0.071 nan 8.210 nan 0.000 0.448 207 T N 7.140 121.705 114.554 0.019 0.000 2.767 207 T HA 0.494 4.844 4.350 0.000 0.000 0.288 207 T C -0.141 174.549 174.700 -0.016 0.000 0.963 207 T CA -0.247 61.858 62.100 0.009 0.000 1.019 207 T CB 0.794 69.674 68.868 0.020 0.000 0.923 207 T HN 0.184 nan 8.240 nan 0.000 0.468 208 I N 3.185 123.749 120.570 -0.009 0.000 2.304 208 I HA 0.449 4.619 4.170 0.000 0.000 0.291 208 I C 0.401 176.503 176.117 -0.026 0.000 1.018 208 I CA -0.218 61.069 61.300 -0.022 0.000 1.260 208 I CB 1.129 39.124 38.000 -0.009 0.000 1.390 208 I HN 0.706 nan 8.210 nan 0.000 0.475 209 A N 5.308 128.092 122.820 -0.060 0.000 2.654 209 A HA 0.591 4.911 4.320 0.000 0.000 0.345 209 A C 0.307 177.871 177.584 -0.033 0.000 1.368 209 A CA -0.517 51.498 52.037 -0.038 0.000 0.895 209 A CB -0.360 18.569 19.000 -0.119 0.000 1.143 209 A HN 0.663 nan 8.150 nan 0.000 0.490 210 T N -1.332 113.213 114.554 -0.016 0.000 2.918 210 T HA 0.588 4.938 4.350 0.000 0.000 0.283 210 T C 1.024 175.718 174.700 -0.010 0.000 1.001 210 T CA 0.160 62.248 62.100 -0.020 0.000 1.041 210 T CB 1.459 70.313 68.868 -0.024 0.000 1.028 210 T HN 2.053 nan 8.240 nan 0.000 0.511 211 G N 0.781 109.570 108.800 -0.017 0.000 2.198 211 G HA2 -0.180 3.780 3.960 0.000 0.000 0.257 211 G HA3 -0.180 3.780 3.960 0.000 0.000 0.257 211 G C -0.337 174.562 174.900 -0.002 0.000 1.042 211 G CA 0.132 45.224 45.100 -0.013 0.000 0.791 211 G HN 0.930 nan 8.290 nan 0.000 0.502 212 E N -0.414 119.786 120.200 0.000 0.000 2.266 212 E HA 0.549 4.899 4.350 0.000 0.000 0.268 212 E C -0.695 175.906 176.600 0.001 0.000 0.879 212 E CA -0.666 55.744 56.400 0.015 0.000 0.762 212 E CB 1.664 31.395 29.700 0.053 0.000 1.199 212 E HN 0.088 nan 8.360 nan 0.000 0.422 213 T N 1.717 116.272 114.554 0.002 0.000 2.770 213 T HA 0.223 4.573 4.350 0.000 0.000 0.297 213 T C -0.063 174.628 174.700 -0.015 0.000 0.997 213 T CA -0.562 61.531 62.100 -0.012 0.000 0.949 213 T CB 0.698 69.557 68.868 -0.015 0.000 0.941 213 T HN 0.125 nan 8.240 nan 0.000 0.457 214 V N 4.448 124.343 119.914 -0.031 0.000 2.585 214 V HA 0.067 4.187 4.120 0.000 0.000 0.296 214 V C 1.180 177.215 176.094 -0.099 0.000 1.035 214 V CA 0.507 62.768 62.300 -0.066 0.000 1.084 214 V CB 0.620 32.380 31.823 -0.105 0.000 0.953 214 V HN 0.928 nan 8.190 nan 0.000 0.483 215 E N 3.848 123.984 120.200 -0.108 0.000 2.256 215 E HA 0.196 4.546 4.350 0.000 0.000 0.198 215 E C 0.634 177.139 176.600 -0.158 0.000 0.908 215 E CA 0.016 56.354 56.400 -0.103 0.000 0.915 215 E CB 0.679 30.343 29.700 -0.060 0.000 0.890 215 E HN 0.769 nan 8.360 nan 0.000 0.484 216 R N -0.339 120.041 120.500 -0.199 0.000 2.716 216 R HA 0.335 4.675 4.340 0.000 0.000 0.271 216 R C -1.835 174.320 176.300 -0.243 0.000 1.028 216 R CA -0.742 55.226 56.100 -0.220 0.000 0.883 216 R CB 0.693 30.950 30.300 -0.072 0.000 1.250 216 R HN -0.174 nan 8.270 nan 0.000 0.465 217 Y N 0.283 120.596 120.300 0.021 0.000 2.360 217 Y HA 0.452 5.002 4.550 0.000 0.000 0.337 217 Y C -0.026 175.883 175.900 0.014 0.000 1.039 217 Y CA -0.693 57.418 58.100 0.019 0.000 1.109 217 Y CB 1.985 40.454 38.460 0.015 0.000 1.201 217 Y HN 0.513 nan 8.280 nan 0.000 0.458 218 E N 0.856 121.156 120.200 0.167 0.000 2.244 218 E HA 0.799 5.149 4.350 0.000 0.000 0.266 218 E C -0.476 176.168 176.600 0.073 0.000 0.914 218 E CA -0.869 55.587 56.400 0.094 0.000 0.794 218 E CB 2.359 32.094 29.700 0.058 0.000 1.210 218 E HN 0.873 nan 8.360 nan 0.000 0.414 219 G N 1.524 110.354 108.800 0.049 0.000 2.339 219 G HA2 0.052 4.012 3.960 0.000 0.000 0.302 219 G HA3 0.052 4.012 3.960 0.000 0.000 0.302 219 G C -1.877 173.037 174.900 0.024 0.000 1.425 219 G CA -0.879 44.240 45.100 0.031 0.000 0.899 219 G HN 0.431 nan 8.290 nan 0.000 0.619 220 D N 0.280 120.689 120.400 0.015 0.000 2.427 220 D HA 0.532 5.172 4.640 0.000 0.000 0.226 220 D C 1.305 177.611 176.300 0.011 0.000 1.076 220 D CA 1.403 55.411 54.000 0.013 0.000 0.849 220 D CB 0.851 41.657 40.800 0.011 0.000 1.052 220 D HN 1.612 nan 8.370 nan 0.000 0.515 221 G N 4.641 113.449 108.800 0.013 0.000 4.655 221 G HA2 -0.329 3.631 3.960 0.000 0.000 0.220 221 G HA3 -0.329 3.631 3.960 0.000 0.000 0.220 221 G C 0.288 175.193 174.900 0.007 0.000 1.403 221 G CA 0.688 45.794 45.100 0.011 0.000 0.931 221 G HN 0.651 nan 8.290 nan 0.000 0.654 222 R N 0.599 121.099 120.500 -0.000 0.000 2.782 222 R HA 0.843 5.183 4.340 0.000 0.000 0.258 222 R C 0.159 176.446 176.300 -0.022 0.000 1.055 222 R CA -0.593 55.498 56.100 -0.015 0.000 1.065 222 R CB 0.688 30.976 30.300 -0.021 0.000 1.172 222 R HN 0.948 nan 8.270 nan 0.000 0.510 223 V N 0.739 120.621 119.914 -0.052 0.000 2.843 223 V HA 0.032 4.152 4.120 0.000 0.000 0.305 223 V C 0.004 176.085 176.094 -0.023 0.000 1.065 223 V CA 0.641 62.914 62.300 -0.045 0.000 1.116 223 V CB 1.064 32.815 31.823 -0.120 0.000 0.968 223 V HN 0.869 nan 8.190 nan 0.000 0.487 224 Q N 3.062 122.868 119.800 0.011 0.000 2.360 224 Q HA 0.363 4.703 4.340 0.000 0.000 0.261 224 Q C -0.281 175.742 176.000 0.039 0.000 0.802 224 Q CA -0.061 55.751 55.803 0.015 0.000 0.983 224 Q CB 0.830 29.577 28.738 0.015 0.000 1.211 224 Q HN 0.536 nan 8.270 nan 0.000 0.523 225 K N 0.637 121.078 120.400 0.068 0.000 2.426 225 K HA 0.534 4.854 4.320 0.000 0.000 0.251 225 K C -1.388 175.302 176.600 0.150 0.000 0.941 225 K CA -0.650 55.690 56.287 0.088 0.000 0.808 225 K CB 2.822 35.358 32.500 0.059 0.000 1.265 225 K HN -0.182 nan 8.250 nan 0.000 0.432 226 V N 2.252 122.272 119.914 0.177 0.000 2.378 226 V HA 0.313 4.434 4.120 0.000 0.000 0.288 226 V C -0.489 175.698 176.094 0.156 0.000 1.016 226 V CA -0.942 61.483 62.300 0.209 0.000 0.840 226 V CB 1.722 33.688 31.823 0.238 0.000 0.994 226 V HN 0.527 nan 8.190 nan 0.000 0.431 227 V N 4.766 124.716 119.914 0.060 0.000 2.459 227 V HA 0.884 5.004 4.120 0.000 0.000 0.295 227 V C 0.184 176.288 176.094 0.017 0.000 1.029 227 V CA 0.220 62.538 62.300 0.030 0.000 0.874 227 V CB 1.973 33.791 31.823 -0.008 0.000 0.985 227 V HN 0.980 nan 8.190 nan 0.000 0.438 228 T N 1.843 116.426 114.554 0.048 0.000 2.889 228 T HA 0.398 4.748 4.350 0.000 0.000 0.278 228 T C 0.870 175.576 174.700 0.009 0.000 0.995 228 T CA 0.173 62.299 62.100 0.043 0.000 0.966 228 T CB 1.372 70.312 68.868 0.120 0.000 1.237 228 T HN 0.822 nan 8.240 nan 0.000 0.591 229 D N 0.047 120.450 120.400 0.006 0.000 2.218 229 D HA -0.113 4.527 4.640 0.000 0.000 0.204 229 D C 1.169 177.465 176.300 -0.007 0.000 0.976 229 D CA 1.000 54.997 54.000 -0.005 0.000 0.853 229 D CB -0.043 40.755 40.800 -0.005 0.000 0.939 229 D HN 0.501 nan 8.370 nan 0.000 0.481 230 K N -0.668 119.734 120.400 0.004 0.000 2.374 230 K HA 0.220 4.540 4.320 0.000 0.000 0.202 230 K C 0.424 176.999 176.600 -0.042 0.000 1.040 230 K CA -0.284 55.999 56.287 -0.007 0.000 1.085 230 K CB 0.893 33.402 32.500 0.015 0.000 0.873 230 K HN 0.071 nan 8.250 nan 0.000 0.539 231 N N -0.285 118.371 118.700 -0.073 0.000 3.127 231 N HA 0.348 5.088 4.740 0.000 0.000 0.239 231 N C -2.005 173.314 175.510 -0.318 0.000 1.407 231 N CA -0.320 52.589 53.050 -0.235 0.000 0.891 231 N CB 2.125 40.391 38.487 -0.369 0.000 1.447 231 N HN -0.017 nan 8.380 nan 0.000 0.507 232 A N 1.208 123.755 122.820 -0.454 0.000 2.371 232 A HA 0.764 5.085 4.320 0.000 0.000 0.311 232 A C -1.876 175.422 177.584 -0.476 0.000 1.068 232 A CA -0.341 51.516 52.037 -0.301 0.000 0.744 232 A CB 0.768 19.684 19.000 -0.139 0.000 1.239 232 A HN 0.501 nan 8.150 nan 0.000 0.435 233 Y N 0.992 121.297 120.300 0.007 0.000 2.409 233 Y HA 0.363 4.913 4.550 0.000 0.000 0.343 233 Y C -0.185 175.721 175.900 0.009 0.000 0.973 233 Y CA -0.794 57.310 58.100 0.007 0.000 1.064 233 Y CB 1.788 40.252 38.460 0.008 0.000 1.207 233 Y HN 0.605 nan 8.280 nan 0.000 0.452 234 D N 2.108 122.591 120.400 0.138 0.000 2.345 234 D HA 0.529 5.169 4.640 0.000 0.000 0.247 234 D C -0.602 175.742 176.300 0.074 0.000 1.108 234 D CA 0.274 54.321 54.000 0.077 0.000 0.894 234 D CB 1.551 42.378 40.800 0.046 0.000 1.203 234 D HN 0.652 nan 8.370 nan 0.000 0.430 235 A N 1.685 124.528 122.820 0.038 0.000 2.459 235 A HA 0.361 4.681 4.320 0.000 0.000 0.296 235 A C -0.187 177.376 177.584 -0.035 0.000 1.039 235 A CA -0.689 51.347 52.037 -0.001 0.000 0.698 235 A CB 1.401 20.406 19.000 0.008 0.000 1.261 235 A HN 0.365 nan 8.150 nan 0.000 0.405 236 D N 0.879 121.239 120.400 -0.067 0.000 2.392 236 D HA 0.189 4.829 4.640 0.000 0.000 0.206 236 D C -0.051 176.156 176.300 -0.154 0.000 1.046 236 D CA 0.676 54.625 54.000 -0.085 0.000 0.865 236 D CB 0.841 41.602 40.800 -0.064 0.000 0.969 236 D HN 0.335 nan 8.370 nan 0.000 0.509 237 L N 1.104 122.203 121.223 -0.206 0.000 2.482 237 L HA 0.351 4.691 4.340 0.000 0.000 0.263 237 L C -1.671 175.026 176.870 -0.288 0.000 0.957 237 L CA -0.605 54.039 54.840 -0.327 0.000 0.836 237 L CB 2.878 44.680 42.059 -0.429 0.000 1.324 237 L HN -0.364 nan 8.230 nan 0.000 0.406 238 V N 4.206 123.946 119.914 -0.291 0.000 2.540 238 V HA 0.506 4.626 4.120 0.000 0.000 0.302 238 V C -0.331 175.643 176.094 -0.200 0.000 1.035 238 V CA -0.618 61.557 62.300 -0.207 0.000 0.873 238 V CB 2.317 34.030 31.823 -0.183 0.000 0.992 238 V HN 0.449 nan 8.190 nan 0.000 0.428 239 V N 5.340 125.162 119.914 -0.154 0.000 2.417 239 V HA 0.453 4.573 4.120 0.000 0.000 0.291 239 V C -0.202 175.855 176.094 -0.062 0.000 1.024 239 V CA -0.646 61.593 62.300 -0.101 0.000 0.861 239 V CB 1.921 33.698 31.823 -0.076 0.000 0.985 239 V HN 0.596 nan 8.190 nan 0.000 0.436 240 V N 4.331 124.206 119.914 -0.065 0.000 2.350 240 V HA 0.682 4.802 4.120 0.000 0.000 0.276 240 V C 0.543 176.626 176.094 -0.017 0.000 1.028 240 V CA -0.101 62.193 62.300 -0.010 0.000 0.860 240 V CB 1.313 33.148 31.823 0.020 0.000 0.990 240 V HN 0.993 nan 8.190 nan 0.000 0.453 241 A N 4.306 127.130 122.820 0.008 0.000 3.297 241 A HA 0.510 4.830 4.320 0.000 0.000 0.304 241 A C 0.143 177.736 177.584 0.015 0.000 0.963 241 A CA -0.120 51.927 52.037 0.017 0.000 0.935 241 A CB 0.965 19.982 19.000 0.028 0.000 1.093 241 A HN 0.575 nan 8.150 nan 0.000 0.480 242 V N 0.656 120.579 119.914 0.016 0.000 3.421 242 V HA 0.482 4.602 4.120 0.000 0.000 0.316 242 V C 1.118 177.147 176.094 -0.109 0.000 1.347 242 V CA 1.400 63.672 62.300 -0.045 0.000 1.183 242 V CB -0.566 31.256 31.823 -0.001 0.000 1.092 242 V HN 1.547 nan 8.190 nan 0.000 0.433 243 G N -0.404 108.380 108.800 -0.027 0.000 2.483 243 G HA2 -0.005 3.955 3.960 0.000 0.000 0.521 243 G HA3 -0.005 3.955 3.960 0.000 0.000 0.521 243 G C -1.100 173.842 174.900 0.070 0.000 1.278 243 G CA -0.211 44.875 45.100 -0.024 0.000 0.965 243 G HN 0.280 nan 8.290 nan 0.000 0.504 244 V N 1.194 121.160 119.914 0.086 0.000 2.656 244 V HA 0.833 4.953 4.120 0.000 0.000 0.307 244 V C 0.409 176.611 176.094 0.179 0.000 1.051 244 V CA -0.300 62.085 62.300 0.141 0.000 0.893 244 V CB 1.802 33.689 31.823 0.107 0.000 0.999 244 V HN 1.188 nan 8.190 nan 0.000 0.426 245 R N 6.205 126.829 120.500 0.207 0.000 2.589 245 R HA 0.673 5.013 4.340 0.000 0.000 0.293 245 R C -2.836 173.545 176.300 0.135 0.000 0.963 245 R CA -1.986 54.227 56.100 0.188 0.000 0.905 245 R CB 1.766 32.185 30.300 0.199 0.000 1.144 245 R HN 0.409 nan 8.270 nan 0.000 0.459 246 P HA -0.089 nan 4.420 nan 0.000 0.268 246 P C -0.920 176.461 177.300 0.134 0.000 1.205 246 P CA 0.004 63.173 63.100 0.114 0.000 0.771 246 P CB 0.547 32.302 31.700 0.092 0.000 0.858 247 N N 2.465 121.267 118.700 0.169 0.000 3.124 247 N HA 0.049 4.789 4.740 0.000 0.000 0.284 247 N C 0.196 175.906 175.510 0.334 0.000 1.209 247 N CA -0.076 53.113 53.050 0.232 0.000 1.149 247 N CB -0.012 38.608 38.487 0.222 0.000 1.434 247 N HN 0.390 nan 8.380 nan 0.000 0.529 248 T N -2.417 112.259 114.554 0.203 0.000 3.087 248 T HA 0.219 4.569 4.350 0.000 0.000 0.283 248 T C 1.579 176.241 174.700 -0.064 0.000 0.956 248 T CA 0.075 62.177 62.100 0.002 0.000 0.894 248 T CB 0.323 69.168 68.868 -0.039 0.000 1.160 248 T HN 0.193 nan 8.240 nan 0.000 0.532 249 A N 2.152 125.038 122.820 0.109 0.000 2.024 249 A HA -0.008 4.312 4.320 0.000 0.000 0.220 249 A C 2.021 179.653 177.584 0.079 0.000 1.164 249 A CA 1.331 53.413 52.037 0.075 0.000 0.643 249 A CB -1.243 17.822 19.000 0.108 0.000 0.806 249 A HN 0.890 nan 8.150 nan 0.000 0.451 250 W N -0.887 120.417 121.300 0.007 0.000 2.961 250 W HA 0.168 4.828 4.660 0.000 0.000 0.240 250 W C 0.597 177.116 176.519 0.000 0.000 1.305 250 W CA 0.330 57.676 57.345 0.003 0.000 1.465 250 W CB -0.925 28.536 29.460 0.002 0.000 1.135 250 W HN 0.271 nan 8.180 nan 0.000 0.688 251 L N 0.554 121.437 121.223 -0.567 0.000 2.664 251 L HA 0.217 4.557 4.340 0.000 0.000 0.233 251 L C 1.288 177.990 176.870 -0.280 0.000 1.113 251 L CA -0.094 54.388 54.840 -0.598 0.000 0.896 251 L CB -0.260 41.334 42.059 -0.775 0.000 1.163 251 L HN -0.344 nan 8.230 nan 0.000 0.497 252 K N 0.854 121.152 120.400 -0.170 0.000 2.484 252 K HA 0.140 4.460 4.320 0.000 0.000 0.280 252 K C 1.143 177.695 176.600 -0.081 0.000 1.013 252 K CA 1.065 57.293 56.287 -0.098 0.000 1.029 252 K CB 0.408 32.878 32.500 -0.050 0.000 0.902 252 K HN 0.251 nan 8.250 nan 0.000 0.481 253 G N 2.531 111.287 108.800 -0.074 0.000 2.268 253 G HA2 -0.292 3.668 3.960 0.000 0.000 0.240 253 G HA3 -0.292 3.668 3.960 0.000 0.000 0.240 253 G C 0.951 175.811 174.900 -0.067 0.000 1.010 253 G CA 0.614 45.680 45.100 -0.057 0.000 0.618 253 G HN 0.639 nan 8.290 nan 0.000 0.516 254 T N 0.326 114.821 114.554 -0.099 0.000 3.021 254 T HA 0.525 4.875 4.350 0.000 0.000 0.245 254 T C 0.909 175.541 174.700 -0.114 0.000 1.028 254 T CA 1.029 63.068 62.100 -0.102 0.000 1.139 254 T CB 0.282 69.067 68.868 -0.137 0.000 0.884 254 T HN 0.344 nan 8.240 nan 0.000 0.457 255 L N 0.799 121.936 121.223 -0.143 0.000 2.350 255 L HA 0.506 4.846 4.340 0.000 0.000 0.260 255 L C -0.550 176.245 176.870 -0.125 0.000 1.015 255 L CA -1.046 53.713 54.840 -0.136 0.000 0.821 255 L CB 2.617 44.578 42.059 -0.162 0.000 1.370 255 L HN -0.007 nan 8.230 nan 0.000 0.416 256 E N 1.789 121.918 120.200 -0.118 0.000 2.338 256 E HA 0.454 4.804 4.350 0.000 0.000 0.272 256 E C -1.213 175.299 176.600 -0.147 0.000 1.029 256 E CA -0.139 56.185 56.400 -0.126 0.000 0.872 256 E CB 1.074 30.695 29.700 -0.133 0.000 1.015 256 E HN 0.274 nan 8.360 nan 0.000 0.417 257 L N 2.746 123.887 121.223 -0.137 0.000 2.341 257 L HA 0.405 4.745 4.340 0.000 0.000 0.267 257 L C 0.287 177.080 176.870 -0.128 0.000 1.009 257 L CA -1.094 53.682 54.840 -0.108 0.000 0.819 257 L CB 1.468 43.493 42.059 -0.056 0.000 1.323 257 L HN 0.499 nan 8.230 nan 0.000 0.425 258 H N 1.113 120.169 119.070 -0.024 0.000 2.671 258 H HA 0.084 4.640 4.556 0.000 0.000 0.372 258 H C -1.611 173.711 175.328 -0.011 0.000 1.227 258 H CA -1.221 54.818 56.048 -0.015 0.000 1.426 258 H CB 1.007 30.762 29.762 -0.012 0.000 1.480 258 H HN 0.345 nan 8.280 nan 0.000 0.611 259 P HA -0.165 nan 4.420 nan 0.000 0.217 259 P C 0.878 178.214 177.300 0.060 0.000 1.148 259 P CA 1.531 64.669 63.100 0.064 0.000 0.828 259 P CB 0.163 31.894 31.700 0.052 0.000 0.783 260 N N -1.470 117.272 118.700 0.070 0.000 2.449 260 N HA 0.077 4.817 4.740 0.000 0.000 0.191 260 N C 1.233 176.782 175.510 0.065 0.000 1.161 260 N CA 0.838 53.923 53.050 0.057 0.000 0.863 260 N CB -0.917 37.590 38.487 0.034 0.000 0.980 260 N HN 0.219 nan 8.380 nan 0.000 0.458 261 G N -1.001 107.841 108.800 0.069 0.000 2.217 261 G HA2 -0.251 3.709 3.960 0.000 0.000 0.246 261 G HA3 -0.251 3.709 3.960 0.000 0.000 0.246 261 G C -0.303 174.636 174.900 0.065 0.000 0.990 261 G CA 0.114 45.247 45.100 0.055 0.000 0.627 261 G HN 0.307 nan 8.290 nan 0.000 0.522 262 L N 1.637 122.916 121.223 0.094 0.000 2.456 262 L HA 0.438 4.778 4.340 0.000 0.000 0.272 262 L C 1.311 178.280 176.870 0.165 0.000 1.189 262 L CA -0.188 54.717 54.840 0.109 0.000 0.846 262 L CB 0.519 42.615 42.059 0.061 0.000 1.111 262 L HN 0.257 nan 8.230 nan 0.000 0.475 263 I N 3.759 124.389 120.570 0.101 0.000 2.588 263 I HA 0.031 4.201 4.170 0.000 0.000 0.283 263 I C 0.673 176.843 176.117 0.088 0.000 1.119 263 I CA -0.277 61.049 61.300 0.043 0.000 1.419 263 I CB 0.100 38.103 38.000 0.004 0.000 1.394 263 I HN 0.443 nan 8.210 nan 0.000 0.562 264 K N 5.270 125.633 120.400 -0.061 0.000 2.339 264 K HA 0.290 4.610 4.320 0.000 0.000 0.286 264 K C -0.071 176.522 176.600 -0.011 0.000 1.050 264 K CA -0.127 56.101 56.287 -0.099 0.000 0.956 264 K CB 0.794 33.132 32.500 -0.271 0.000 0.990 264 K HN 0.732 nan 8.250 nan 0.000 0.475 265 T N -0.750 113.833 114.554 0.049 0.000 2.883 265 T HA 0.361 4.711 4.350 0.000 0.000 0.296 265 T C -0.605 174.124 174.700 0.048 0.000 1.117 265 T CA -1.112 61.007 62.100 0.032 0.000 1.006 265 T CB 1.696 70.585 68.868 0.035 0.000 1.191 265 T HN 0.546 nan 8.240 nan 0.000 0.508 266 D N -0.515 119.923 120.400 0.063 0.000 2.589 266 D HA 0.251 4.891 4.640 0.000 0.000 0.268 266 D C 1.041 177.358 176.300 0.029 0.000 1.182 266 D CA -0.737 53.307 54.000 0.072 0.000 1.087 266 D CB 0.338 41.222 40.800 0.141 0.000 1.186 266 D HN 0.615 nan 8.370 nan 0.000 0.620 267 E N -0.765 119.388 120.200 -0.077 0.000 2.512 267 E HA -0.101 4.249 4.350 0.000 0.000 0.195 267 E C 0.034 176.426 176.600 -0.346 0.000 1.083 267 E CA 0.391 56.658 56.400 -0.222 0.000 0.873 267 E CB -0.566 28.955 29.700 -0.298 0.000 0.897 267 E HN 0.607 nan 8.360 nan 0.000 0.514 268 Y N -0.128 120.270 120.300 0.163 0.000 2.557 268 Y HA 0.294 4.844 4.550 0.000 0.000 0.247 268 Y C 0.794 176.864 175.900 0.282 0.000 1.164 268 Y CA -0.478 57.764 58.100 0.237 0.000 1.218 268 Y CB 0.540 39.135 38.460 0.224 0.000 1.210 268 Y HN -0.193 nan 8.280 nan 0.000 0.529 269 M N -1.096 118.670 119.600 0.278 0.000 2.943 269 M HA -0.263 4.217 4.480 0.000 0.000 0.198 269 M C -0.349 176.106 176.300 0.259 0.000 0.606 269 M CA 0.761 56.212 55.300 0.252 0.000 0.744 269 M CB -2.177 30.606 32.600 0.305 0.000 2.671 269 M HN 0.278 nan 8.290 nan 0.000 0.342 270 R N 1.208 121.792 120.500 0.141 0.000 2.438 270 R HA 0.458 4.798 4.340 0.000 0.000 0.287 270 R C 1.338 177.559 176.300 -0.132 0.000 1.077 270 R CA 0.649 56.639 56.100 -0.183 0.000 1.034 270 R CB 0.803 31.015 30.300 -0.146 0.000 0.993 270 R HN 0.454 nan 8.270 nan 0.000 0.459 271 T N -1.654 112.777 114.554 -0.205 0.000 2.914 271 T HA 0.052 4.402 4.350 0.000 0.000 0.313 271 T C 1.395 176.023 174.700 -0.119 0.000 1.137 271 T CA -0.156 61.869 62.100 -0.125 0.000 0.946 271 T CB 0.735 69.528 68.868 -0.125 0.000 1.558 271 T HN 0.529 nan 8.240 nan 0.000 0.565 272 S N -0.908 114.730 115.700 -0.104 0.000 2.555 272 S HA 0.080 4.550 4.470 0.000 0.000 0.230 272 S C 0.377 174.922 174.600 -0.092 0.000 0.978 272 S CA -0.022 58.124 58.200 -0.090 0.000 0.934 272 S CB -0.431 62.716 63.200 -0.088 0.000 0.766 272 S HN 0.646 nan 8.310 nan 0.000 0.533 273 E N 2.381 122.513 120.200 -0.112 0.000 2.212 273 E HA 0.446 4.796 4.350 0.000 0.000 0.268 273 E C -2.852 173.674 176.600 -0.124 0.000 0.902 273 E CA -2.553 53.788 56.400 -0.098 0.000 0.779 273 E CB 1.854 31.499 29.700 -0.092 0.000 1.172 273 E HN 0.193 nan 8.360 nan 0.000 0.409 274 P HA 0.085 nan 4.420 nan 0.000 0.271 274 P C -0.349 176.902 177.300 -0.082 0.000 1.218 274 P CA 0.048 63.103 63.100 -0.075 0.000 0.780 274 P CB 0.644 32.347 31.700 0.006 0.000 0.901 275 D N -1.993 118.362 120.400 -0.074 0.000 3.077 275 D HA -0.151 4.489 4.640 0.000 0.000 0.217 275 D C 0.160 176.470 176.300 0.017 0.000 1.162 275 D CA 1.097 55.132 54.000 0.058 0.000 0.943 275 D CB -1.625 39.302 40.800 0.212 0.000 1.122 275 D HN 0.390 nan 8.370 nan 0.000 0.413 276 V N -1.020 118.764 119.914 -0.216 0.000 2.483 276 V HA 0.683 4.803 4.120 0.000 0.000 0.297 276 V C -0.540 175.370 176.094 -0.307 0.000 1.027 276 V CA -0.823 61.402 62.300 -0.126 0.000 0.855 276 V CB 1.289 33.046 31.823 -0.109 0.000 0.995 276 V HN -0.087 nan 8.190 nan 0.000 0.424 277 F N 4.412 124.354 119.950 -0.013 0.000 2.432 277 F HA 0.929 5.456 4.527 0.000 0.000 0.329 277 F C 0.671 176.477 175.800 0.010 0.000 1.076 277 F CA -0.052 57.958 58.000 0.015 0.000 1.018 277 F CB 2.034 41.057 39.000 0.037 0.000 1.201 277 F HN 0.873 nan 8.300 nan 0.000 0.489 278 A N 1.482 124.403 122.820 0.168 0.000 2.435 278 A HA 0.880 5.200 4.320 0.000 0.000 0.304 278 A C -1.525 176.121 177.584 0.103 0.000 1.064 278 A CA -0.721 51.381 52.037 0.110 0.000 0.727 278 A CB 1.732 20.763 19.000 0.051 0.000 1.284 278 A HN 0.607 nan 8.150 nan 0.000 0.415 279 V N 0.367 120.337 119.914 0.093 0.000 3.159 279 V HA 0.857 4.977 4.120 0.000 0.000 0.308 279 V C 0.708 176.844 176.094 0.070 0.000 1.190 279 V CA 0.878 63.216 62.300 0.064 0.000 1.037 279 V CB 2.037 33.914 31.823 0.090 0.000 1.060 279 V HN 2.623 nan 8.190 nan 0.000 0.437 280 G N 2.776 111.603 108.800 0.046 0.000 2.508 280 G HA2 -0.166 3.794 3.960 0.000 0.000 0.220 280 G HA3 -0.166 3.794 3.960 0.000 0.000 0.220 280 G C 0.113 175.050 174.900 0.062 0.000 1.287 280 G CA 0.402 45.546 45.100 0.073 0.000 0.916 280 G HN 0.674 nan 8.290 nan 0.000 0.574 281 D N 0.571 121.025 120.400 0.089 0.000 2.218 281 D HA 0.161 4.801 4.640 0.000 0.000 0.204 281 D C 2.532 178.875 176.300 0.072 0.000 0.976 281 D CA 1.869 55.918 54.000 0.081 0.000 0.853 281 D CB -0.427 40.437 40.800 0.106 0.000 0.939 281 D HN 0.948 nan 8.370 nan 0.000 0.481 282 A N 0.048 122.919 122.820 0.085 0.000 2.238 282 A HA 0.162 4.482 4.320 0.000 0.000 0.208 282 A C 1.082 178.700 177.584 0.057 0.000 1.177 282 A CA 0.616 52.701 52.037 0.079 0.000 0.804 282 A CB -0.400 18.658 19.000 0.097 0.000 0.823 282 A HN 0.291 nan 8.150 nan 0.000 0.482 283 T N -3.640 110.936 114.554 0.037 0.000 2.910 283 T HA 0.676 5.026 4.350 0.000 0.000 0.287 283 T C -0.375 174.316 174.700 -0.014 0.000 1.050 283 T CA -0.918 61.195 62.100 0.022 0.000 1.011 283 T CB 0.926 69.801 68.868 0.011 0.000 1.195 283 T HN -0.110 nan 8.240 nan 0.000 0.540 284 L N 0.958 122.164 121.223 -0.029 0.000 2.375 284 L HA 0.662 5.002 4.340 0.000 0.000 0.268 284 L C 0.036 176.876 176.870 -0.050 0.000 1.058 284 L CA -0.898 53.904 54.840 -0.062 0.000 0.803 284 L CB 1.283 43.289 42.059 -0.089 0.000 1.212 284 L HN 0.803 nan 8.230 nan 0.000 0.451 285 I N 0.753 121.304 120.570 -0.033 0.000 2.865 285 I HA 0.270 4.440 4.170 0.000 0.000 0.302 285 I C -0.139 176.026 176.117 0.081 0.000 1.140 285 I CA -0.849 60.442 61.300 -0.014 0.000 1.021 285 I CB 2.368 40.359 38.000 -0.014 0.000 1.233 285 I HN 0.540 nan 8.210 nan 0.000 0.427 286 K N 5.146 125.632 120.400 0.143 0.000 2.412 286 K HA 0.004 4.324 4.320 0.000 0.000 0.284 286 K C -1.585 175.146 176.600 0.219 0.000 1.046 286 K CA 0.074 56.461 56.287 0.166 0.000 0.999 286 K CB 0.328 32.926 32.500 0.163 0.000 0.941 286 K HN 0.484 nan 8.250 nan 0.000 0.474 287 Y N 5.158 125.477 120.300 0.031 0.000 2.593 287 Y HA 0.187 4.737 4.550 0.000 0.000 0.331 287 Y C 0.342 176.246 175.900 0.007 0.000 0.986 287 Y CA -0.684 57.428 58.100 0.020 0.000 1.262 287 Y CB 0.192 38.656 38.460 0.006 0.000 1.098 287 Y HN 0.746 nan 8.280 nan 0.000 0.506 288 N N 4.836 123.422 118.700 -0.191 0.000 2.149 288 N HA -0.151 4.589 4.740 0.000 0.000 0.188 288 N C -1.171 174.140 175.510 -0.331 0.000 1.019 288 N CA 1.305 54.228 53.050 -0.213 0.000 0.857 288 N CB -0.556 37.839 38.487 -0.154 0.000 0.997 288 N HN 0.489 nan 8.380 nan 0.000 0.426 289 P HA -0.148 nan 4.420 nan 0.000 0.218 289 P C 0.155 177.298 177.300 -0.261 0.000 1.146 289 P CA 1.395 64.247 63.100 -0.414 0.000 0.820 289 P CB 0.112 31.485 31.700 -0.544 0.000 0.778 290 A N -2.373 120.294 122.820 -0.255 0.000 2.624 290 A HA 0.158 4.478 4.320 0.000 0.000 0.287 290 A C 0.244 177.826 177.584 -0.003 0.000 1.087 290 A CA -0.165 51.842 52.037 -0.050 0.000 0.964 290 A CB -0.376 18.673 19.000 0.083 0.000 1.231 290 A HN -0.053 nan 8.150 nan 0.000 0.551 291 D N 0.746 121.123 120.400 -0.037 0.000 2.706 291 D HA -0.154 4.486 4.640 0.000 0.000 0.230 291 D C 0.269 176.591 176.300 0.037 0.000 1.184 291 D CA 1.828 55.826 54.000 -0.004 0.000 0.628 291 D CB -0.471 40.324 40.800 -0.009 0.000 1.019 291 D HN 0.519 nan 8.370 nan 0.000 0.415 292 T N -0.884 113.721 114.554 0.085 0.000 2.716 292 T HA 0.385 4.735 4.350 0.000 0.000 0.286 292 T C -1.239 173.528 174.700 0.112 0.000 1.052 292 T CA -0.668 61.485 62.100 0.088 0.000 1.024 292 T CB 1.815 70.736 68.868 0.089 0.000 1.349 292 T HN -0.081 nan 8.240 nan 0.000 0.525 293 E N 1.019 121.258 120.200 0.064 0.000 2.179 293 E HA 0.657 5.007 4.350 0.000 0.000 0.275 293 E C -1.005 175.587 176.600 -0.014 0.000 0.945 293 E CA -0.614 55.810 56.400 0.040 0.000 0.792 293 E CB 2.046 31.750 29.700 0.007 0.000 1.125 293 E HN 0.392 nan 8.360 nan 0.000 0.397 294 V N 1.891 121.774 119.914 -0.052 0.000 3.049 294 V HA 0.241 4.361 4.120 0.000 0.000 0.309 294 V C -0.445 175.570 176.094 -0.131 0.000 1.148 294 V CA -1.142 61.069 62.300 -0.149 0.000 0.990 294 V CB 2.498 34.123 31.823 -0.331 0.000 1.039 294 V HN 0.581 nan 8.190 nan 0.000 0.430 295 N N 2.462 121.080 118.700 -0.137 0.000 2.408 295 N HA 0.478 5.218 4.740 0.000 0.000 0.257 295 N C -1.003 174.451 175.510 -0.093 0.000 1.064 295 N CA 0.028 53.020 53.050 -0.095 0.000 0.952 295 N CB 0.380 38.818 38.487 -0.082 0.000 1.093 295 N HN 0.618 nan 8.380 nan 0.000 0.490 296 I N 2.613 123.149 120.570 -0.056 0.000 2.563 296 I HA 0.282 4.452 4.170 0.000 0.000 0.276 296 I C -0.124 176.005 176.117 0.019 0.000 1.074 296 I CA -0.843 60.439 61.300 -0.029 0.000 1.124 296 I CB 1.416 39.401 38.000 -0.025 0.000 1.225 296 I HN 0.567 nan 8.210 nan 0.000 0.482 297 A N 8.220 131.062 122.820 0.036 0.000 2.981 297 A HA 0.566 4.886 4.320 0.000 0.000 0.280 297 A C -0.213 177.414 177.584 0.072 0.000 1.743 297 A CA 0.297 52.368 52.037 0.057 0.000 1.430 297 A CB -0.470 18.572 19.000 0.069 0.000 1.085 297 A HN 0.655 nan 8.150 nan 0.000 0.597 298 L N 0.275 121.528 121.223 0.049 0.000 2.354 298 L HA 0.536 4.876 4.340 0.000 0.000 0.264 298 L C 1.437 178.283 176.870 -0.041 0.000 1.008 298 L CA -0.693 54.161 54.840 0.024 0.000 0.819 298 L CB 1.968 44.050 42.059 0.039 0.000 1.339 298 L HN 0.478 nan 8.230 nan 0.000 0.420 299 A N 0.327 123.056 122.820 -0.152 0.000 1.933 299 A HA -0.141 4.179 4.320 0.000 0.000 0.218 299 A C 2.083 179.513 177.584 -0.256 0.000 1.175 299 A CA 2.223 54.017 52.037 -0.406 0.000 0.628 299 A CB -0.829 17.652 19.000 -0.865 0.000 0.814 299 A HN 0.918 nan 8.150 nan 0.000 0.444 300 T N -0.800 113.675 114.554 -0.131 0.000 2.708 300 T HA -0.197 4.153 4.350 0.000 0.000 0.266 300 T C 1.693 176.412 174.700 0.030 0.000 1.037 300 T CA 1.437 63.513 62.100 -0.040 0.000 1.146 300 T CB -0.683 68.179 68.868 -0.010 0.000 0.865 300 T HN 0.411 nan 8.240 nan 0.000 0.435 301 N N 2.725 121.453 118.700 0.046 0.000 2.036 301 N HA -0.048 4.693 4.740 0.000 0.000 0.195 301 N C 2.258 177.790 175.510 0.037 0.000 1.037 301 N CA 1.807 54.902 53.050 0.075 0.000 0.855 301 N CB -1.055 37.463 38.487 0.052 0.000 1.033 301 N HN 0.625 nan 8.380 nan 0.000 0.423 302 A N 1.029 123.864 122.820 0.025 0.000 1.972 302 A HA -0.097 4.224 4.320 0.000 0.000 0.219 302 A C 2.259 179.895 177.584 0.086 0.000 1.169 302 A CA 1.216 53.285 52.037 0.053 0.000 0.635 302 A CB -0.336 18.719 19.000 0.092 0.000 0.810 302 A HN 0.246 nan 8.150 nan 0.000 0.446 303 R N -0.579 119.971 120.500 0.082 0.000 2.075 303 R HA -0.016 4.324 4.340 0.000 0.000 0.226 303 R C 2.161 178.540 176.300 0.132 0.000 1.114 303 R CA 1.423 57.587 56.100 0.106 0.000 0.972 303 R CB -0.185 30.162 30.300 0.079 0.000 0.869 303 R HN 0.474 nan 8.270 nan 0.000 0.437 304 K N 0.541 121.049 120.400 0.179 0.000 2.031 304 K HA -0.132 4.188 4.320 0.000 0.000 0.205 304 K C 2.205 179.038 176.600 0.387 0.000 1.049 304 K CA 1.249 57.742 56.287 0.344 0.000 0.939 304 K CB 0.012 32.781 32.500 0.447 0.000 0.717 304 K HN 0.176 nan 8.250 nan 0.000 0.438 305 Q N -0.163 119.688 119.800 0.085 0.000 2.061 305 Q HA -0.152 4.188 4.340 0.000 0.000 0.204 305 Q C 2.275 178.329 176.000 0.090 0.000 0.984 305 Q CA 1.614 57.361 55.803 -0.093 0.000 0.846 305 Q CB -0.321 28.288 28.738 -0.216 0.000 0.902 305 Q HN 0.482 nan 8.270 nan 0.000 0.421 306 G N 0.886 109.740 108.800 0.090 0.000 2.440 306 G HA2 -0.276 3.684 3.960 0.000 0.000 0.218 306 G HA3 -0.276 3.684 3.960 0.000 0.000 0.218 306 G C 1.375 176.308 174.900 0.054 0.000 1.154 306 G CA 0.617 45.760 45.100 0.071 0.000 0.767 306 G HN 0.204 nan 8.290 nan 0.000 0.552 307 R N -0.840 119.712 120.500 0.086 0.000 2.075 307 R HA 0.031 4.371 4.340 0.000 0.000 0.232 307 R C 2.356 178.663 176.300 0.013 0.000 1.126 307 R CA 0.987 57.100 56.100 0.022 0.000 0.963 307 R CB -0.497 29.815 30.300 0.020 0.000 0.858 307 R HN 0.395 nan 8.270 nan 0.000 0.435 308 F N 0.919 120.916 119.950 0.079 0.000 2.293 308 F HA -0.099 4.428 4.527 0.000 0.000 0.300 308 F C 2.513 178.352 175.800 0.066 0.000 1.086 308 F CA 1.129 59.201 58.000 0.120 0.000 1.375 308 F CB -0.297 38.856 39.000 0.254 0.000 1.045 308 F HN 0.062 nan 8.300 nan 0.000 0.516 309 A N -0.500 122.411 122.820 0.153 0.000 1.933 309 A HA -0.122 4.198 4.320 0.000 0.000 0.218 309 A C 2.302 179.726 177.584 -0.267 0.000 1.175 309 A CA 1.813 53.835 52.037 -0.025 0.000 0.628 309 A CB -1.087 17.891 19.000 -0.037 0.000 0.814 309 A HN 0.175 nan 8.150 nan 0.000 0.444 310 V N -0.070 119.741 119.914 -0.172 0.000 2.548 310 V HA -0.201 3.919 4.120 0.000 0.000 0.249 310 V C 2.313 178.339 176.094 -0.113 0.000 1.055 310 V CA 2.065 64.262 62.300 -0.172 0.000 1.065 310 V CB -0.587 31.171 31.823 -0.107 0.000 0.681 310 V HN 0.530 nan 8.190 nan 0.000 0.462 311 K N 0.629 120.959 120.400 -0.117 0.000 2.147 311 K HA -0.134 4.186 4.320 0.000 0.000 0.205 311 K C 1.019 177.621 176.600 0.004 0.000 1.049 311 K CA 1.723 57.949 56.287 -0.101 0.000 0.936 311 K CB -0.225 32.141 32.500 -0.224 0.000 0.722 311 K HN 0.557 nan 8.250 nan 0.000 0.446 312 N N 0.422 119.152 118.700 0.050 0.000 2.320 312 N HA 0.045 4.786 4.740 0.000 0.000 0.237 312 N C 0.553 176.124 175.510 0.102 0.000 1.129 312 N CA -0.277 52.864 53.050 0.150 0.000 0.854 312 N CB 0.462 39.169 38.487 0.367 0.000 1.083 312 N HN -0.050 nan 8.380 nan 0.000 0.504 313 L N 0.839 122.017 121.223 -0.074 0.000 2.056 313 L HA -0.079 4.261 4.340 0.000 0.000 0.207 313 L C 1.719 178.658 176.870 0.116 0.000 1.078 313 L CA 1.952 56.701 54.840 -0.152 0.000 0.749 313 L CB 0.033 41.998 42.059 -0.157 0.000 0.901 313 L HN 0.240 nan 8.230 nan 0.000 0.433 314 E N -1.750 118.509 120.200 0.097 0.000 2.290 314 E HA 0.127 4.477 4.350 0.000 0.000 0.197 314 E C 0.044 176.695 176.600 0.085 0.000 0.948 314 E CA 0.159 56.617 56.400 0.095 0.000 0.895 314 E CB 0.584 30.328 29.700 0.072 0.000 0.865 314 E HN 0.418 nan 8.360 nan 0.000 0.486 315 E N 1.112 121.354 120.200 0.070 0.000 2.308 315 E HA 0.201 4.551 4.350 0.000 0.000 0.275 315 E C -2.716 173.878 176.600 -0.010 0.000 0.890 315 E CA -2.320 54.092 56.400 0.020 0.000 0.754 315 E CB 2.520 32.227 29.700 0.012 0.000 1.207 315 E HN -0.118 nan 8.360 nan 0.000 0.426 316 P HA -0.004 nan 4.420 nan 0.000 0.263 316 P C 0.095 177.246 177.300 -0.249 0.000 1.276 316 P CA 0.351 63.163 63.100 -0.480 0.000 0.986 316 P CB 0.537 31.622 31.700 -1.024 0.000 1.105 317 V N 3.053 123.000 119.914 0.056 0.000 3.548 317 V HA 0.181 4.301 4.120 0.000 0.000 0.279 317 V C 0.660 176.912 176.094 0.263 0.000 1.446 317 V CA 0.755 63.135 62.300 0.134 0.000 1.023 317 V CB 0.111 31.980 31.823 0.077 0.000 0.820 317 V HN 0.288 nan 8.190 nan 0.000 0.438 318 K N 2.183 122.842 120.400 0.432 0.000 2.764 318 K HA 0.374 4.694 4.320 0.000 0.000 0.239 318 K C -2.940 173.938 176.600 0.462 0.000 1.048 318 K CA -1.744 54.770 56.287 0.378 0.000 1.057 318 K CB 1.776 34.422 32.500 0.243 0.000 1.251 318 K HN 0.050 nan 8.250 nan 0.000 0.524 319 P HA 0.034 nan 4.420 nan 0.000 0.275 319 P C -0.490 176.813 177.300 0.005 0.000 1.228 319 P CA -0.406 62.645 63.100 -0.083 0.000 0.786 319 P CB 0.501 32.102 31.700 -0.165 0.000 0.927 320 F N 4.910 124.675 119.950 -0.309 0.000 2.543 320 F HA 0.168 4.695 4.527 0.000 0.000 0.375 320 F C -1.292 174.277 175.800 -0.386 0.000 1.075 320 F CA -1.851 55.792 58.000 -0.595 0.000 1.225 320 F CB 0.138 38.848 39.000 -0.483 0.000 1.099 320 F HN 0.269 nan 8.300 nan 0.000 0.561 321 P HA 0.154 nan 4.420 nan 0.000 0.230 321 P C 0.044 177.041 177.300 -0.505 0.000 1.158 321 P CA 1.150 63.917 63.100 -0.556 0.000 0.769 321 P CB -0.202 31.213 31.700 -0.474 0.000 0.807 322 G N -0.784 107.587 108.800 -0.714 0.000 2.699 322 G HA2 0.145 4.105 3.960 0.000 0.000 0.686 322 G HA3 0.145 4.105 3.960 0.000 0.000 0.686 322 G C -0.758 174.039 174.900 -0.172 0.000 1.301 322 G CA -0.521 44.462 45.100 -0.195 0.000 0.816 322 G HN 0.411 nan 8.290 nan 0.000 0.595 323 V N -2.808 117.131 119.914 0.041 0.000 3.130 323 V HA 0.893 5.013 4.120 0.000 0.000 0.310 323 V C 0.428 176.570 176.094 0.080 0.000 1.158 323 V CA -0.631 61.713 62.300 0.072 0.000 1.029 323 V CB 1.953 33.889 31.823 0.187 0.000 1.057 323 V HN 0.830 nan 8.190 nan 0.000 0.436 324 Q N 1.281 121.123 119.800 0.070 0.000 2.219 324 Q HA 0.467 4.807 4.340 0.000 0.000 0.209 324 Q C 1.329 177.466 176.000 0.229 0.000 0.854 324 Q CA 0.840 56.672 55.803 0.047 0.000 0.960 324 Q CB 0.770 29.505 28.738 -0.004 0.000 1.116 324 Q HN 1.809 nan 8.270 nan 0.000 0.500 325 G N 0.277 109.234 108.800 0.262 0.000 2.160 325 G HA2 -0.261 3.699 3.960 0.000 0.000 0.244 325 G HA3 -0.261 3.699 3.960 0.000 0.000 0.244 325 G C -0.141 174.866 174.900 0.178 0.000 1.022 325 G CA 0.258 45.504 45.100 0.242 0.000 0.741 325 G HN 0.230 nan 8.290 nan 0.000 0.508 326 S N 0.308 116.086 115.700 0.130 0.000 2.533 326 S HA 0.607 5.077 4.470 0.000 0.000 0.282 326 S C 0.555 175.215 174.600 0.100 0.000 1.304 326 S CA 0.487 58.749 58.200 0.103 0.000 1.063 326 S CB 1.363 64.603 63.200 0.067 0.000 0.881 326 S HN 1.684 nan 8.310 nan 0.000 0.493 327 S N 1.416 117.184 115.700 0.113 0.000 2.556 327 S HA 0.902 5.372 4.470 0.000 0.000 0.271 327 S C -0.438 174.160 174.600 -0.003 0.000 1.135 327 S CA -0.830 57.409 58.200 0.064 0.000 0.858 327 S CB 1.930 65.247 63.200 0.194 0.000 1.114 327 S HN 0.910 nan 8.310 nan 0.000 0.468 328 G N -0.129 108.551 108.800 -0.201 0.000 2.694 328 G HA2 0.794 4.754 3.960 0.000 0.000 0.290 328 G HA3 0.794 4.754 3.960 0.000 0.000 0.290 328 G C -2.021 172.493 174.900 -0.643 0.000 1.386 328 G CA -0.868 44.026 45.100 -0.344 0.000 0.872 328 G HN 1.188 nan 8.290 nan 0.000 0.475 329 L N -0.529 120.146 121.223 -0.914 0.000 2.724 329 L HA 0.762 5.102 4.340 0.000 0.000 0.258 329 L C -0.739 175.668 176.870 -0.771 0.000 0.967 329 L CA -0.445 53.888 54.840 -0.845 0.000 0.891 329 L CB 1.803 43.329 42.059 -0.887 0.000 1.456 329 L HN 1.207 nan 8.230 nan 0.000 0.416 330 A N 3.034 125.619 122.820 -0.391 0.000 2.276 330 A HA 0.767 5.087 4.320 0.000 0.000 0.316 330 A C -1.183 176.343 177.584 -0.096 0.000 1.229 330 A CA -0.464 51.456 52.037 -0.195 0.000 0.851 330 A CB 1.112 20.037 19.000 -0.125 0.000 1.165 330 A HN 0.555 nan 8.150 nan 0.000 0.513 331 V N 4.579 124.544 119.914 0.084 0.000 2.350 331 V HA 0.482 4.602 4.120 0.000 0.000 0.285 331 V C 0.236 176.451 176.094 0.201 0.000 1.014 331 V CA 0.040 62.394 62.300 0.091 0.000 0.831 331 V CB -0.535 31.458 31.823 0.283 0.000 1.000 331 V HN 1.011 nan 8.190 nan 0.000 0.433 332 F N 2.089 122.103 119.950 0.106 0.000 2.640 332 F HA -0.361 4.166 4.527 0.000 0.000 0.227 332 F C 1.730 177.562 175.800 0.053 0.000 1.481 332 F CA 2.131 60.181 58.000 0.083 0.000 1.964 332 F CB -0.987 38.082 39.000 0.115 0.000 0.564 332 F HN 0.547 nan 8.300 nan 0.000 0.224 333 D N -0.992 119.558 120.400 0.250 0.000 2.347 333 D HA 0.021 4.661 4.640 0.000 0.000 0.213 333 D C 0.052 176.273 176.300 -0.131 0.000 0.985 333 D CA 0.800 54.790 54.000 -0.017 0.000 0.879 333 D CB -0.208 40.485 40.800 -0.179 0.000 0.919 333 D HN 0.217 nan 8.370 nan 0.000 0.526 334 Y N 1.154 121.542 120.300 0.147 0.000 2.316 334 Y HA 0.257 4.807 4.550 0.000 0.000 0.331 334 Y C 0.714 176.688 175.900 0.123 0.000 1.083 334 Y CA -0.251 57.938 58.100 0.148 0.000 1.206 334 Y CB 0.999 39.559 38.460 0.165 0.000 1.195 334 Y HN -0.454 nan 8.280 nan 0.000 0.497 335 K N 5.157 125.692 120.400 0.225 0.000 2.339 335 K HA 0.444 4.764 4.320 0.000 0.000 0.264 335 K C -1.255 175.449 176.600 0.174 0.000 0.986 335 K CA -0.533 55.800 56.287 0.078 0.000 0.866 335 K CB 0.982 33.495 32.500 0.021 0.000 1.103 335 K HN 0.502 nan 8.250 nan 0.000 0.441 336 F N 0.403 120.403 119.950 0.083 0.000 2.640 336 F HA 0.902 5.429 4.527 0.000 0.000 0.324 336 F C -1.182 174.630 175.800 0.020 0.000 1.077 336 F CA -1.423 56.623 58.000 0.076 0.000 0.965 336 F CB 1.460 40.505 39.000 0.076 0.000 1.351 336 F HN 0.431 nan 8.300 nan 0.000 0.487 337 A N 1.089 124.091 122.820 0.304 0.000 2.577 337 A HA 0.732 5.052 4.320 0.000 0.000 0.297 337 A C -1.270 176.392 177.584 0.129 0.000 1.060 337 A CA -0.139 51.994 52.037 0.161 0.000 0.697 337 A CB 1.027 20.059 19.000 0.054 0.000 1.281 337 A HN 1.611 nan 8.150 nan 0.000 0.402 338 S N 0.164 115.939 115.700 0.125 0.000 2.627 338 S HA 0.947 5.417 4.470 0.000 0.000 0.283 338 S C -0.500 174.141 174.600 0.067 0.000 1.127 338 S CA -0.470 57.753 58.200 0.038 0.000 0.863 338 S CB 2.020 65.230 63.200 0.015 0.000 1.121 338 S HN 1.684 nan 8.310 nan 0.000 0.479 339 T N -0.231 114.344 114.554 0.035 0.000 2.894 339 T HA 0.684 5.034 4.350 0.000 0.000 0.309 339 T C 0.397 175.130 174.700 0.056 0.000 1.208 339 T CA 0.916 63.055 62.100 0.065 0.000 1.016 339 T CB 0.676 69.575 68.868 0.051 0.000 1.192 339 T HN 2.345 nan 8.240 nan 0.000 0.491 340 G N 2.716 111.573 108.800 0.096 0.000 2.562 340 G HA2 -0.183 3.777 3.960 0.000 0.000 0.250 340 G HA3 -0.183 3.777 3.960 0.000 0.000 0.250 340 G C -0.435 174.529 174.900 0.106 0.000 1.269 340 G CA -0.064 45.073 45.100 0.062 0.000 0.919 340 G HN 0.966 nan 8.290 nan 0.000 0.574 341 I N 2.594 123.196 120.570 0.053 0.000 2.395 341 I HA 0.357 4.527 4.170 0.000 0.000 0.289 341 I C 0.541 176.658 176.117 0.000 0.000 1.023 341 I CA -0.496 60.837 61.300 0.056 0.000 1.350 341 I CB 1.195 39.216 38.000 0.036 0.000 1.409 341 I HN 0.782 nan 8.210 nan 0.000 0.507 342 N N 4.086 122.775 118.700 -0.019 0.000 2.989 342 N HA 0.196 4.937 4.740 0.000 0.000 0.338 342 N C 0.489 175.966 175.510 -0.055 0.000 1.369 342 N CA -0.780 52.237 53.050 -0.055 0.000 0.794 342 N CB 0.290 38.725 38.487 -0.087 0.000 1.359 342 N HN 0.498 nan 8.380 nan 0.000 0.609 343 E N -0.789 119.374 120.200 -0.062 0.000 2.077 343 E HA -0.111 4.239 4.350 0.000 0.000 0.193 343 E C 1.236 177.795 176.600 -0.069 0.000 0.989 343 E CA 1.010 57.375 56.400 -0.058 0.000 0.800 343 E CB 0.045 29.715 29.700 -0.051 0.000 0.746 343 E HN 0.378 nan 8.360 nan 0.000 0.452 344 V N 0.979 120.837 119.914 -0.093 0.000 2.453 344 V HA -0.217 3.903 4.120 0.000 0.000 0.247 344 V C 2.398 178.431 176.094 -0.103 0.000 1.048 344 V CA 1.084 63.318 62.300 -0.109 0.000 1.049 344 V CB -0.239 31.492 31.823 -0.154 0.000 0.672 344 V HN 0.384 nan 8.190 nan 0.000 0.457 345 M N -0.106 119.437 119.600 -0.095 0.000 2.132 345 M HA -0.094 4.386 4.480 0.000 0.000 0.263 345 M C 2.362 178.644 176.300 -0.030 0.000 1.065 345 M CA 2.176 57.435 55.300 -0.067 0.000 1.122 345 M CB -1.219 31.369 32.600 -0.020 0.000 1.365 345 M HN 0.380 nan 8.290 nan 0.000 0.411 346 A N -0.554 122.252 122.820 -0.024 0.000 1.972 346 A HA -0.206 4.114 4.320 0.000 0.000 0.219 346 A C 2.042 179.609 177.584 -0.029 0.000 1.169 346 A CA 1.489 53.514 52.037 -0.018 0.000 0.635 346 A CB -0.626 18.357 19.000 -0.028 0.000 0.810 346 A HN 0.623 nan 8.150 nan 0.000 0.446 347 Q N -0.759 119.015 119.800 -0.043 0.000 2.079 347 Q HA -0.160 4.180 4.340 0.000 0.000 0.200 347 Q C 2.197 178.171 176.000 -0.044 0.000 0.974 347 Q CA 1.619 57.396 55.803 -0.044 0.000 0.840 347 Q CB -0.158 28.548 28.738 -0.053 0.000 0.898 347 Q HN 0.692 nan 8.270 nan 0.000 0.430 348 K N 0.708 121.075 120.400 -0.054 0.000 2.026 348 K HA -0.122 4.198 4.320 0.000 0.000 0.208 348 K C 1.729 178.305 176.600 -0.040 0.000 1.048 348 K CA 1.031 57.283 56.287 -0.058 0.000 0.929 348 K CB 0.039 32.490 32.500 -0.082 0.000 0.713 348 K HN 0.159 nan 8.250 nan 0.000 0.439 349 L N -0.422 120.786 121.223 -0.025 0.000 2.558 349 L HA 0.155 4.495 4.340 0.000 0.000 0.225 349 L C 0.934 177.801 176.870 -0.005 0.000 1.128 349 L CA 0.322 55.159 54.840 -0.005 0.000 0.868 349 L CB 0.127 42.202 42.059 0.026 0.000 1.006 349 L HN 0.448 nan 8.230 nan 0.000 0.454 350 G N 0.902 109.694 108.800 -0.014 0.000 2.273 350 G HA2 -0.267 3.693 3.960 0.000 0.000 0.280 350 G HA3 -0.267 3.693 3.960 0.000 0.000 0.280 350 G C 0.168 175.062 174.900 -0.010 0.000 1.047 350 G CA 0.088 45.180 45.100 -0.013 0.000 0.869 350 G HN 0.146 nan 8.290 nan 0.000 0.502 351 K N 0.180 120.574 120.400 -0.009 0.000 2.213 351 K HA 0.453 4.773 4.320 0.000 0.000 0.270 351 K C 0.094 176.680 176.600 -0.022 0.000 1.002 351 K CA -0.684 55.597 56.287 -0.010 0.000 0.868 351 K CB 1.414 33.915 32.500 0.001 0.000 1.093 351 K HN 0.289 nan 8.250 nan 0.000 0.454 352 E N 1.512 121.697 120.200 -0.026 0.000 2.249 352 E HA 0.277 4.627 4.350 0.000 0.000 0.280 352 E C -0.732 175.834 176.600 -0.057 0.000 1.016 352 E CA -0.134 56.242 56.400 -0.039 0.000 0.830 352 E CB 0.957 30.637 29.700 -0.033 0.000 1.081 352 E HN 0.664 nan 8.360 nan 0.000 0.395 353 T N 0.800 115.302 114.554 -0.087 0.000 2.841 353 T HA 0.656 5.006 4.350 0.000 0.000 0.296 353 T C -0.498 174.069 174.700 -0.222 0.000 1.166 353 T CA -1.084 60.932 62.100 -0.140 0.000 1.007 353 T CB 1.480 70.279 68.868 -0.115 0.000 1.253 353 T HN 0.261 nan 8.240 nan 0.000 0.511 354 K N -0.292 119.851 120.400 -0.428 0.000 2.400 354 K HA 0.853 5.173 4.320 0.000 0.000 0.246 354 K C -1.203 175.035 176.600 -0.603 0.000 0.995 354 K CA -1.134 54.824 56.287 -0.547 0.000 0.840 354 K CB 2.494 34.513 32.500 -0.802 0.000 1.293 354 K HN 0.999 nan 8.250 nan 0.000 0.445 355 A N 0.593 123.235 122.820 -0.296 0.000 2.594 355 A HA 0.606 4.926 4.320 0.000 0.000 0.295 355 A C -1.277 176.374 177.584 0.112 0.000 1.071 355 A CA -0.742 51.266 52.037 -0.048 0.000 0.685 355 A CB 1.347 20.336 19.000 -0.018 0.000 1.285 355 A HN 0.376 nan 8.150 nan 0.000 0.405 356 V N -0.972 119.068 119.914 0.210 0.000 2.680 356 V HA 0.901 5.021 4.120 0.000 0.000 0.309 356 V C -0.301 175.895 176.094 0.170 0.000 1.052 356 V CA -0.474 61.931 62.300 0.175 0.000 0.908 356 V CB 1.397 33.330 31.823 0.183 0.000 1.001 356 V HN 0.833 nan 8.190 nan 0.000 0.431 357 T N 3.467 118.104 114.554 0.138 0.000 2.797 357 T HA 0.668 5.018 4.350 0.000 0.000 0.279 357 T C -0.420 174.355 174.700 0.124 0.000 0.991 357 T CA -0.396 61.798 62.100 0.158 0.000 0.979 357 T CB 1.572 70.516 68.868 0.127 0.000 0.943 357 T HN 0.682 nan 8.240 nan 0.000 0.444 358 V N 3.958 123.966 119.914 0.156 0.000 2.448 358 V HA 0.475 4.596 4.120 0.000 0.000 0.295 358 V C -0.391 175.703 176.094 -0.001 0.000 1.025 358 V CA -0.734 61.611 62.300 0.075 0.000 0.859 358 V CB 1.819 33.700 31.823 0.097 0.000 0.988 358 V HN 0.727 nan 8.190 nan 0.000 0.431 359 V N 6.009 125.840 119.914 -0.140 0.000 2.326 359 V HA 0.653 4.773 4.120 0.000 0.000 0.281 359 V C -0.133 175.780 176.094 -0.303 0.000 1.015 359 V CA -0.310 61.755 62.300 -0.392 0.000 0.823 359 V CB 1.033 32.514 31.823 -0.570 0.000 1.009 359 V HN 1.097 nan 8.190 nan 0.000 0.436 360 E N 2.239 122.291 120.200 -0.246 0.000 2.442 360 E HA 0.433 4.783 4.350 0.000 0.000 0.278 360 E C -1.794 174.743 176.600 -0.105 0.000 1.082 360 E CA -1.143 55.160 56.400 -0.162 0.000 0.861 360 E CB 1.221 30.866 29.700 -0.092 0.000 1.462 360 E HN 0.317 nan 8.360 nan 0.000 0.458 361 D N 1.048 121.404 120.400 -0.073 0.000 2.389 361 D HA 0.039 4.679 4.640 0.000 0.000 0.247 361 D C 0.212 176.513 176.300 0.001 0.000 1.128 361 D CA 0.161 54.138 54.000 -0.038 0.000 0.884 361 D CB 0.424 41.168 40.800 -0.093 0.000 1.194 361 D HN 0.545 nan 8.370 nan 0.000 0.441 362 Y N 1.397 121.672 120.300 -0.042 0.000 2.529 362 Y HA 0.289 4.839 4.550 0.000 0.000 0.290 362 Y C -0.183 175.702 175.900 -0.026 0.000 1.177 362 Y CA -0.139 57.947 58.100 -0.024 0.000 1.305 362 Y CB 0.062 38.525 38.460 0.006 0.000 1.047 362 Y HN 0.150 nan 8.280 nan 0.000 0.522 363 L N 0.858 121.755 121.223 -0.543 0.000 2.301 363 L HA 0.446 4.786 4.340 0.000 0.000 0.264 363 L C -0.106 176.567 176.870 -0.329 0.000 1.016 363 L CA -1.443 53.102 54.840 -0.491 0.000 0.821 363 L CB 2.098 43.760 42.059 -0.662 0.000 1.346 363 L HN 0.026 nan 8.230 nan 0.000 0.429 364 M N 0.659 120.056 119.600 -0.338 0.000 2.245 364 M HA -0.010 4.470 4.480 0.000 0.000 0.330 364 M C 0.922 176.934 176.300 -0.481 0.000 1.098 364 M CA -0.061 55.023 55.300 -0.359 0.000 1.172 364 M CB 0.423 32.791 32.600 -0.387 0.000 1.467 364 M HN 0.574 nan 8.290 nan 0.000 0.454 365 D N 1.766 122.007 120.400 -0.266 0.000 2.157 365 D HA -0.218 4.422 4.640 0.000 0.000 0.191 365 D C 1.497 177.715 176.300 -0.137 0.000 1.004 365 D CA 2.065 55.977 54.000 -0.146 0.000 0.854 365 D CB -0.089 40.707 40.800 -0.005 0.000 0.936 365 D HN 0.639 nan 8.370 nan 0.000 0.446 366 F N 0.018 119.961 119.950 -0.012 0.000 2.451 366 F HA 0.066 4.593 4.527 0.000 0.000 0.299 366 F C 0.772 176.559 175.800 -0.022 0.000 1.101 366 F CA -0.122 57.871 58.000 -0.011 0.000 1.436 366 F CB -0.859 38.141 39.000 -0.001 0.000 1.074 366 F HN -0.237 nan 8.300 nan 0.000 0.553 367 N N 3.855 122.218 118.700 -0.562 0.000 2.401 367 N HA 0.099 4.839 4.740 0.000 0.000 0.255 367 N C -1.481 173.925 175.510 -0.174 0.000 1.110 367 N CA -2.253 50.603 53.050 -0.322 0.000 0.949 367 N CB 0.992 39.204 38.487 -0.458 0.000 1.110 367 N HN 0.002 nan 8.380 nan 0.000 0.490 368 P HA -0.087 nan 4.420 nan 0.000 0.221 368 P C -0.013 177.247 177.300 -0.066 0.000 1.145 368 P CA 0.969 64.039 63.100 -0.050 0.000 0.795 368 P CB 0.475 32.167 31.700 -0.014 0.000 0.775 369 D N 0.495 120.841 120.400 -0.090 0.000 2.363 369 D HA -0.030 4.610 4.640 0.000 0.000 0.226 369 D C 0.874 177.103 176.300 -0.118 0.000 1.020 369 D CA 0.394 54.345 54.000 -0.082 0.000 0.892 369 D CB -0.369 40.382 40.800 -0.082 0.000 0.900 369 D HN 0.481 nan 8.370 nan 0.000 0.531 370 K N 0.992 121.283 120.400 -0.181 0.000 2.489 370 K HA 0.056 4.376 4.320 0.000 0.000 0.278 370 K C 0.061 176.612 176.600 -0.081 0.000 1.000 370 K CA 0.287 56.434 56.287 -0.233 0.000 1.012 370 K CB 0.661 33.023 32.500 -0.230 0.000 0.903 370 K HN -0.029 nan 8.250 nan 0.000 0.485 371 Q N 1.389 121.202 119.800 0.023 0.000 2.456 371 Q HA 0.305 4.645 4.340 0.000 0.000 0.283 371 Q C -1.042 175.071 176.000 0.189 0.000 1.084 371 Q CA -1.372 54.519 55.803 0.147 0.000 0.801 371 Q CB 2.059 30.940 28.738 0.239 0.000 1.434 371 Q HN 0.425 nan 8.270 nan 0.000 0.419 372 K N 0.701 121.162 120.400 0.103 0.000 2.355 372 K HA 0.514 4.834 4.320 0.000 0.000 0.270 372 K C -0.696 175.943 176.600 0.064 0.000 1.003 372 K CA 0.079 56.339 56.287 -0.044 0.000 0.957 372 K CB 0.830 33.150 32.500 -0.301 0.000 0.939 372 K HN 0.677 nan 8.250 nan 0.000 0.482 373 A N 3.078 125.870 122.820 -0.046 0.000 2.475 373 A HA 0.600 4.920 4.320 0.000 0.000 0.301 373 A C -1.515 176.080 177.584 0.018 0.000 1.059 373 A CA -0.820 51.319 52.037 0.170 0.000 0.710 373 A CB 1.217 20.328 19.000 0.186 0.000 1.288 373 A HN 0.656 nan 8.150 nan 0.000 0.408 374 W N 1.396 122.813 121.300 0.195 0.000 2.475 374 W HA 0.602 5.262 4.660 0.000 0.000 0.317 374 W C -1.434 175.316 176.519 0.385 0.000 1.046 374 W CA -0.375 57.051 57.345 0.135 0.000 1.215 374 W CB 1.898 31.278 29.460 -0.134 0.000 1.335 374 W HN 0.648 nan 8.180 nan 0.000 0.471 375 F N 3.571 123.738 119.950 0.361 0.000 2.557 375 F HA 0.386 4.913 4.527 0.000 0.000 0.316 375 F C -0.815 175.190 175.800 0.341 0.000 1.141 375 F CA -0.905 57.305 58.000 0.350 0.000 0.922 375 F CB 1.601 40.717 39.000 0.194 0.000 1.194 375 F HN 0.131 nan 8.300 nan 0.000 0.443 376 K N 6.374 126.741 120.400 -0.055 0.000 2.376 376 K HA 0.629 4.949 4.320 0.000 0.000 0.257 376 K C -2.171 174.337 176.600 -0.152 0.000 0.939 376 K CA -0.888 55.441 56.287 0.069 0.000 0.809 376 K CB 1.703 34.335 32.500 0.220 0.000 1.121 376 K HN 0.682 nan 8.250 nan 0.000 0.425 377 L N 5.387 126.657 121.223 0.079 0.000 2.319 377 L HA 0.402 4.742 4.340 0.000 0.000 0.281 377 L C -1.402 175.585 176.870 0.194 0.000 1.005 377 L CA -0.577 54.347 54.840 0.140 0.000 0.828 377 L CB 1.711 43.957 42.059 0.311 0.000 1.227 377 L HN 0.369 nan 8.230 nan 0.000 0.415 378 V N 6.475 126.459 119.914 0.118 0.000 2.394 378 V HA 0.492 4.612 4.120 0.000 0.000 0.282 378 V C -0.558 175.628 176.094 0.154 0.000 1.031 378 V CA -0.387 61.951 62.300 0.065 0.000 0.881 378 V CB 0.905 32.723 31.823 -0.007 0.000 0.982 378 V HN 0.744 nan 8.190 nan 0.000 0.451 379 Y N 1.107 121.416 120.300 0.014 0.000 2.638 379 Y HA 0.640 5.190 4.550 0.000 0.000 0.339 379 Y C -0.444 175.461 175.900 0.007 0.000 1.084 379 Y CA -1.754 56.354 58.100 0.013 0.000 1.068 379 Y CB 1.058 39.532 38.460 0.023 0.000 1.294 379 Y HN 0.500 nan 8.280 nan 0.000 0.480 380 D N 3.272 123.775 120.400 0.172 0.000 2.348 380 D HA 0.149 4.789 4.640 0.000 0.000 0.253 380 D C -1.639 174.732 176.300 0.118 0.000 1.161 380 D CA -1.944 52.102 54.000 0.078 0.000 0.876 380 D CB 1.717 42.561 40.800 0.073 0.000 1.160 380 D HN 0.450 nan 8.370 nan 0.000 0.459 381 P HA -0.123 nan 4.420 nan 0.000 0.218 381 P C 0.747 178.095 177.300 0.080 0.000 1.149 381 P CA 1.107 64.235 63.100 0.048 0.000 0.817 381 P CB 0.647 32.334 31.700 -0.022 0.000 0.785 382 E N -0.178 120.056 120.200 0.057 0.000 2.030 382 E HA -0.062 4.288 4.350 0.000 0.000 0.189 382 E C 2.085 178.720 176.600 0.058 0.000 0.974 382 E CA 1.827 58.256 56.400 0.049 0.000 0.807 382 E CB -0.558 29.160 29.700 0.030 0.000 0.771 382 E HN 0.326 nan 8.360 nan 0.000 0.451 383 T N -1.333 113.257 114.554 0.060 0.000 3.067 383 T HA -0.063 4.287 4.350 0.000 0.000 0.261 383 T C 1.322 176.060 174.700 0.064 0.000 1.110 383 T CA 0.976 63.108 62.100 0.053 0.000 1.113 383 T CB -0.311 68.582 68.868 0.041 0.000 0.917 383 T HN 0.299 nan 8.240 nan 0.000 0.499 384 T N -1.081 113.541 114.554 0.115 0.000 4.210 384 T HA -0.277 4.073 4.350 0.000 0.000 0.329 384 T C -0.091 174.667 174.700 0.098 0.000 0.793 384 T CA 1.023 63.210 62.100 0.145 0.000 1.935 384 T CB -2.673 66.201 68.868 0.010 0.000 1.918 384 T HN 0.741 nan 8.240 nan 0.000 0.875 385 Q N 0.299 120.158 119.800 0.097 0.000 2.373 385 Q HA 0.476 4.816 4.340 0.000 0.000 0.255 385 Q C 0.838 176.903 176.000 0.108 0.000 0.980 385 Q CA -0.740 55.106 55.803 0.072 0.000 0.882 385 Q CB 0.419 29.186 28.738 0.047 0.000 1.249 385 Q HN 0.475 nan 8.270 nan 0.000 0.438 386 I N 3.543 124.164 120.570 0.084 0.000 2.598 386 I HA -0.107 4.063 4.170 0.000 0.000 0.284 386 I C 0.837 176.993 176.117 0.065 0.000 1.140 386 I CA 0.852 62.212 61.300 0.100 0.000 1.420 386 I CB 0.074 38.126 38.000 0.086 0.000 1.387 386 I HN 0.720 nan 8.210 nan 0.000 0.553 387 L N 5.131 126.394 121.223 0.067 0.000 2.672 387 L HA 0.411 4.751 4.340 0.000 0.000 0.236 387 L C 0.854 177.724 176.870 -0.000 0.000 1.092 387 L CA 0.041 54.889 54.840 0.013 0.000 0.887 387 L CB 0.658 42.722 42.059 0.008 0.000 1.168 387 L HN 0.827 nan 8.230 nan 0.000 0.502 388 G N -0.250 108.562 108.800 0.020 0.000 2.338 388 G HA2 0.598 4.558 3.960 0.000 0.000 0.295 388 G HA3 0.598 4.558 3.960 0.000 0.000 0.295 388 G C -2.177 172.708 174.900 -0.026 0.000 1.461 388 G CA 0.108 45.208 45.100 -0.001 0.000 0.817 388 G HN 0.045 nan 8.290 nan 0.000 0.556 389 A N -0.419 122.352 122.820 -0.081 0.000 2.606 389 A HA 0.919 5.239 4.320 0.000 0.000 0.293 389 A C -1.019 176.392 177.584 -0.289 0.000 1.082 389 A CA -0.550 51.349 52.037 -0.229 0.000 0.685 389 A CB 1.972 20.816 19.000 -0.260 0.000 1.284 389 A HN 0.772 nan 8.150 nan 0.000 0.408 390 Q N -0.168 119.355 119.800 -0.463 0.000 2.305 390 Q HA 0.617 4.957 4.340 0.000 0.000 0.271 390 Q C -1.329 174.411 176.000 -0.434 0.000 1.046 390 Q CA -0.653 54.843 55.803 -0.512 0.000 0.798 390 Q CB 2.755 30.961 28.738 -0.888 0.000 1.286 390 Q HN 0.849 nan 8.270 nan 0.000 0.435 391 L N -0.481 120.663 121.223 -0.131 0.000 2.393 391 L HA 0.894 5.234 4.340 0.000 0.000 0.260 391 L C -1.191 175.921 176.870 0.404 0.000 1.002 391 L CA -0.773 54.226 54.840 0.264 0.000 0.818 391 L CB 2.243 44.526 42.059 0.372 0.000 1.369 391 L HN 0.777 nan 8.230 nan 0.000 0.412 392 M N 2.076 122.034 119.600 0.597 0.000 2.413 392 M HA 0.773 5.253 4.480 0.000 0.000 0.287 392 M C -1.441 175.223 176.300 0.608 0.000 1.186 392 M CA 0.067 55.698 55.300 0.553 0.000 0.927 392 M CB 2.090 34.994 32.600 0.507 0.000 1.715 392 M HN 1.024 nan 8.290 nan 0.000 0.478 393 S N 1.395 117.400 115.700 0.507 0.000 2.615 393 S HA 0.439 4.909 4.470 0.000 0.000 0.268 393 S C -0.517 174.241 174.600 0.263 0.000 1.146 393 S CA -0.639 57.837 58.200 0.460 0.000 0.818 393 S CB 1.988 65.323 63.200 0.225 0.000 1.111 393 S HN 0.893 nan 8.310 nan 0.000 0.465 394 K N 0.590 121.047 120.400 0.095 0.000 2.365 394 K HA 0.310 4.630 4.320 0.000 0.000 0.197 394 K C 0.741 177.334 176.600 -0.011 0.000 1.042 394 K CA 0.683 56.914 56.287 -0.094 0.000 0.987 394 K CB 0.035 32.432 32.500 -0.171 0.000 0.779 394 K HN 0.576 nan 8.250 nan 0.000 0.484 395 A N 1.717 124.547 122.820 0.018 0.000 2.322 395 A HA 0.069 4.389 4.320 0.000 0.000 0.269 395 A C -0.545 177.004 177.584 -0.058 0.000 1.094 395 A CA -0.448 51.572 52.037 -0.028 0.000 0.807 395 A CB 0.450 19.387 19.000 -0.107 0.000 1.047 395 A HN 0.067 nan 8.150 nan 0.000 0.487 396 D N 1.786 122.160 120.400 -0.044 0.000 2.402 396 D HA 0.276 4.916 4.640 0.000 0.000 0.235 396 D C 0.151 176.419 176.300 -0.054 0.000 1.226 396 D CA 0.193 54.175 54.000 -0.030 0.000 0.918 396 D CB 0.019 40.811 40.800 -0.013 0.000 1.043 396 D HN 0.383 nan 8.370 nan 0.000 0.506 397 L N 2.975 124.165 121.223 -0.055 0.000 2.818 397 L HA 0.084 4.424 4.340 0.000 0.000 0.243 397 L C 2.173 179.053 176.870 0.017 0.000 1.185 397 L CA 0.008 54.815 54.840 -0.055 0.000 0.988 397 L CB 0.097 42.096 42.059 -0.099 0.000 1.292 397 L HN 0.369 nan 8.230 nan 0.000 0.519 398 T N -3.097 111.470 114.554 0.023 0.000 2.962 398 T HA -0.091 4.259 4.350 0.000 0.000 0.270 398 T C 1.951 176.666 174.700 0.026 0.000 1.088 398 T CA 0.907 63.027 62.100 0.033 0.000 1.127 398 T CB -0.024 68.841 68.868 -0.005 0.000 0.883 398 T HN 0.286 nan 8.240 nan 0.000 0.493 399 A N 2.343 125.173 122.820 0.017 0.000 2.131 399 A HA -0.099 4.221 4.320 0.000 0.000 0.220 399 A C 2.325 179.917 177.584 0.014 0.000 1.158 399 A CA 1.233 53.280 52.037 0.016 0.000 0.665 399 A CB -0.763 18.250 19.000 0.022 0.000 0.795 399 A HN 0.549 nan 8.150 nan 0.000 0.460 400 N N -0.389 118.319 118.700 0.012 0.000 2.364 400 N HA -0.114 4.626 4.740 0.000 0.000 0.183 400 N C 1.364 176.907 175.510 0.055 0.000 1.022 400 N CA 1.039 54.084 53.050 -0.008 0.000 0.883 400 N CB -0.244 38.235 38.487 -0.014 0.000 0.965 400 N HN 0.472 nan 8.380 nan 0.000 0.438 401 I N 1.861 122.480 120.570 0.081 0.000 2.614 401 I HA -0.145 4.025 4.170 0.000 0.000 0.258 401 I C 1.383 177.538 176.117 0.062 0.000 1.189 401 I CA 0.867 62.221 61.300 0.089 0.000 1.462 401 I CB -0.325 37.716 38.000 0.069 0.000 1.092 401 I HN 0.119 nan 8.210 nan 0.000 0.442 402 N N 0.130 118.855 118.700 0.042 0.000 2.244 402 N HA -0.122 4.618 4.740 0.000 0.000 0.183 402 N C 1.900 177.438 175.510 0.045 0.000 1.016 402 N CA 0.975 54.047 53.050 0.037 0.000 0.866 402 N CB -0.189 38.315 38.487 0.028 0.000 0.980 402 N HN 0.399 nan 8.380 nan 0.000 0.430 403 A N 1.182 124.027 122.820 0.042 0.000 1.929 403 A HA -0.047 4.273 4.320 0.000 0.000 0.216 403 A C 1.983 179.624 177.584 0.096 0.000 1.176 403 A CA 0.805 52.882 52.037 0.066 0.000 0.628 403 A CB -0.224 18.784 19.000 0.013 0.000 0.816 403 A HN 0.118 nan 8.150 nan 0.000 0.444 404 I N -0.198 120.432 120.570 0.100 0.000 2.353 404 I HA -0.133 4.037 4.170 0.000 0.000 0.248 404 I C 2.682 178.845 176.117 0.076 0.000 1.119 404 I CA 1.700 63.070 61.300 0.116 0.000 1.417 404 I CB -1.407 36.679 38.000 0.144 0.000 1.078 404 I HN 0.406 nan 8.210 nan 0.000 0.421 405 S N 1.199 116.934 115.700 0.058 0.000 2.359 405 S HA -0.149 4.321 4.470 0.000 0.000 0.224 405 S C 2.157 176.773 174.600 0.027 0.000 1.035 405 S CA 1.276 59.497 58.200 0.035 0.000 1.018 405 S CB -0.230 62.991 63.200 0.035 0.000 0.876 405 S HN 0.386 nan 8.310 nan 0.000 0.448 406 L N 0.990 122.236 121.223 0.038 0.000 2.083 406 L HA -0.076 4.264 4.340 0.000 0.000 0.209 406 L C 2.982 179.877 176.870 0.041 0.000 1.083 406 L CA 1.259 56.120 54.840 0.035 0.000 0.752 406 L CB -0.790 41.299 42.059 0.050 0.000 0.899 406 L HN 0.438 nan 8.230 nan 0.000 0.433 407 A N 0.171 123.030 122.820 0.064 0.000 1.972 407 A HA -0.140 4.180 4.320 0.000 0.000 0.219 407 A C 2.200 179.809 177.584 0.041 0.000 1.169 407 A CA 1.332 53.410 52.037 0.067 0.000 0.635 407 A CB -0.506 18.555 19.000 0.103 0.000 0.810 407 A HN 0.355 nan 8.150 nan 0.000 0.446 408 I N -1.105 119.480 120.570 0.026 0.000 2.193 408 I HA -0.256 3.914 4.170 0.000 0.000 0.240 408 I C 2.769 178.872 176.117 -0.023 0.000 1.084 408 I CA 1.576 62.874 61.300 -0.003 0.000 1.365 408 I CB -0.414 37.571 38.000 -0.026 0.000 1.064 408 I HN 0.459 nan 8.210 nan 0.000 0.410 409 Q N 1.087 120.871 119.800 -0.027 0.000 2.112 409 Q HA -0.219 4.121 4.340 0.000 0.000 0.206 409 Q C 1.911 177.897 176.000 -0.023 0.000 0.987 409 Q CA 1.959 57.739 55.803 -0.039 0.000 0.858 409 Q CB -0.085 28.629 28.738 -0.040 0.000 0.905 409 Q HN 0.557 nan 8.270 nan 0.000 0.420 410 A N -0.006 122.811 122.820 -0.004 0.000 2.302 410 A HA 0.056 4.376 4.320 0.000 0.000 0.219 410 A C -0.012 177.575 177.584 0.005 0.000 1.243 410 A CA 0.021 52.059 52.037 0.002 0.000 0.856 410 A CB 0.164 19.172 19.000 0.014 0.000 0.893 410 A HN 0.301 nan 8.150 nan 0.000 0.491 411 K N -0.859 119.542 120.400 0.002 0.000 3.071 411 K HA -0.190 4.130 4.320 0.000 0.000 0.265 411 K C -0.104 176.507 176.600 0.018 0.000 1.060 411 K CA 1.034 57.325 56.287 0.006 0.000 0.767 411 K CB -2.193 30.308 32.500 0.002 0.000 1.241 411 K HN 0.670 nan 8.250 nan 0.000 0.486 412 M N 0.202 119.818 119.600 0.026 0.000 2.163 412 M HA 0.088 4.568 4.480 0.000 0.000 0.305 412 M C 1.354 177.673 176.300 0.032 0.000 1.166 412 M CA 0.373 55.692 55.300 0.032 0.000 1.132 412 M CB 0.692 33.318 32.600 0.044 0.000 1.413 412 M HN 0.308 nan 8.290 nan 0.000 0.478 413 T N -2.356 112.213 114.554 0.024 0.000 2.940 413 T HA 0.482 4.832 4.350 0.000 0.000 0.288 413 T C 1.084 175.772 174.700 -0.020 0.000 1.045 413 T CA -1.006 61.099 62.100 0.008 0.000 1.018 413 T CB 0.760 69.630 68.868 0.004 0.000 1.151 413 T HN 0.726 nan 8.240 nan 0.000 0.529 414 I N -1.240 119.276 120.570 -0.090 0.000 2.315 414 I HA -0.114 4.056 4.170 0.000 0.000 0.251 414 I C 2.255 178.308 176.117 -0.105 0.000 1.125 414 I CA 1.792 63.002 61.300 -0.150 0.000 1.392 414 I CB -0.555 37.226 38.000 -0.364 0.000 1.065 414 I HN 0.838 nan 8.210 nan 0.000 0.424 415 E N 1.487 121.654 120.200 -0.054 0.000 2.152 415 E HA -0.218 4.132 4.350 0.000 0.000 0.192 415 E C 1.697 178.334 176.600 0.061 0.000 0.983 415 E CA 1.232 57.642 56.400 0.017 0.000 0.818 415 E CB 0.024 29.761 29.700 0.062 0.000 0.758 415 E HN 0.521 nan 8.360 nan 0.000 0.467 416 D N 0.508 120.931 120.400 0.038 0.000 2.144 416 D HA -0.151 4.489 4.640 0.000 0.000 0.199 416 D C 2.001 178.310 176.300 0.014 0.000 0.984 416 D CA 0.879 54.907 54.000 0.047 0.000 0.834 416 D CB 0.045 40.865 40.800 0.034 0.000 0.955 416 D HN 0.317 nan 8.370 nan 0.000 0.465 417 L N 0.597 121.819 121.223 -0.002 0.000 2.209 417 L HA 0.011 4.351 4.340 0.000 0.000 0.207 417 L C 2.593 179.417 176.870 -0.077 0.000 1.094 417 L CA 0.471 55.319 54.840 0.014 0.000 0.790 417 L CB -0.368 41.741 42.059 0.084 0.000 0.932 417 L HN -0.062 nan 8.230 nan 0.000 0.447 418 A N -0.102 122.583 122.820 -0.225 0.000 1.948 418 A HA -0.224 4.096 4.320 0.000 0.000 0.220 418 A C 1.396 178.577 177.584 -0.672 0.000 1.177 418 A CA 1.703 53.416 52.037 -0.540 0.000 0.636 418 A CB -0.573 17.908 19.000 -0.864 0.000 0.815 418 A HN 0.509 nan 8.150 nan 0.000 0.449 419 Y N -1.123 119.201 120.300 0.039 0.000 2.660 419 Y HA 0.591 5.141 4.550 0.000 0.000 0.254 419 Y C 1.042 176.904 175.900 -0.063 0.000 1.176 419 Y CA -0.724 57.428 58.100 0.086 0.000 1.195 419 Y CB -0.458 38.042 38.460 0.067 0.000 1.190 419 Y HN 0.310 nan 8.280 nan 0.000 0.535 420 A N 0.350 123.070 122.820 -0.166 0.000 2.407 420 A HA 0.173 4.493 4.320 0.000 0.000 0.248 420 A C -0.261 176.930 177.584 -0.656 0.000 1.082 420 A CA -0.264 51.520 52.037 -0.422 0.000 0.785 420 A CB 0.084 18.701 19.000 -0.639 0.000 1.020 420 A HN 0.314 nan 8.150 nan 0.000 0.489 421 D N 1.110 121.220 120.400 -0.483 0.000 2.402 421 D HA 0.418 5.058 4.640 0.000 0.000 0.235 421 D C -1.252 174.898 176.300 -0.250 0.000 1.226 421 D CA 0.254 54.082 54.000 -0.285 0.000 0.918 421 D CB -0.423 40.314 40.800 -0.105 0.000 1.043 421 D HN 0.170 nan 8.370 nan 0.000 0.506 422 F N 4.122 124.094 119.950 0.037 0.000 2.482 422 F HA 0.332 4.859 4.527 0.000 0.000 0.331 422 F C 0.234 176.053 175.800 0.032 0.000 1.115 422 F CA -1.787 56.235 58.000 0.038 0.000 0.955 422 F CB 0.582 39.569 39.000 -0.022 0.000 1.136 422 F HN 0.198 nan 8.300 nan 0.000 0.452 423 F N 2.551 122.607 119.950 0.176 0.000 2.589 423 F HA 0.389 4.916 4.527 0.000 0.000 0.352 423 F C -0.948 174.957 175.800 0.176 0.000 1.168 423 F CA -0.863 57.200 58.000 0.104 0.000 1.353 423 F CB 0.184 39.191 39.000 0.012 0.000 1.116 423 F HN 0.309 nan 8.300 nan 0.000 0.608 424 F N 3.577 123.563 119.950 0.060 0.000 2.540 424 F HA 0.522 5.049 4.527 0.000 0.000 0.317 424 F C -1.330 174.586 175.800 0.193 0.000 1.104 424 F CA -0.760 57.225 58.000 -0.024 0.000 0.913 424 F CB 1.610 40.581 39.000 -0.048 0.000 1.170 424 F HN 0.687 nan 8.300 nan 0.000 0.450 425 Q N 7.679 127.266 119.800 -0.354 0.000 2.313 425 Q HA 0.305 4.645 4.340 0.000 0.000 0.260 425 Q C -2.579 173.222 176.000 -0.331 0.000 0.972 425 Q CA -1.784 53.793 55.803 -0.377 0.000 0.886 425 Q CB 3.082 31.954 28.738 0.222 0.000 1.373 425 Q HN 0.423 nan 8.270 nan 0.000 0.416 426 P HA 0.001 nan 4.420 nan 0.000 0.234 426 P C 0.620 177.916 177.300 -0.006 0.000 1.167 426 P CA 0.695 63.766 63.100 -0.048 0.000 0.763 426 P CB 0.264 32.041 31.700 0.128 0.000 0.835 427 A N -1.719 121.096 122.820 -0.008 0.000 2.169 427 A HA 0.092 4.412 4.320 0.000 0.000 0.212 427 A C 1.415 178.837 177.584 -0.271 0.000 1.153 427 A CA 0.669 52.607 52.037 -0.166 0.000 0.756 427 A CB -0.982 17.846 19.000 -0.286 0.000 0.813 427 A HN 0.108 nan 8.150 nan 0.000 0.471 428 F N -0.278 119.711 119.950 0.066 0.000 2.667 428 F HA 0.228 4.755 4.527 0.000 0.000 0.288 428 F C 0.290 176.176 175.800 0.142 0.000 1.086 428 F CA 0.195 58.280 58.000 0.141 0.000 1.297 428 F CB 0.568 39.687 39.000 0.197 0.000 1.059 428 F HN 0.323 nan 8.300 nan 0.000 0.624 429 D N -1.600 118.959 120.400 0.265 0.000 2.792 429 D HA 0.240 4.880 4.640 0.000 0.000 0.335 429 D C -1.237 175.214 176.300 0.251 0.000 1.353 429 D CA -0.934 53.193 54.000 0.210 0.000 0.839 429 D CB 0.969 41.828 40.800 0.098 0.000 1.396 429 D HN -0.198 nan 8.370 nan 0.000 0.479 430 K N -0.449 120.029 120.400 0.129 0.000 2.098 430 K HA 0.436 4.756 4.320 0.000 0.000 0.244 430 K C -1.735 174.693 176.600 -0.287 0.000 1.014 430 K CA -1.717 54.570 56.287 -0.000 0.000 0.917 430 K CB 0.822 33.309 32.500 -0.022 0.000 1.072 430 K HN 0.139 nan 8.250 nan 0.000 0.477 431 P HA -0.123 nan 4.420 nan 0.000 0.218 431 P C -0.805 176.102 177.300 -0.655 0.000 1.149 431 P CA 1.028 63.450 63.100 -1.130 0.000 0.817 431 P CB 0.213 31.244 31.700 -1.116 0.000 0.785 432 W N 1.416 122.586 121.300 -0.216 0.000 2.278 432 W HA 0.238 4.898 4.660 0.000 0.000 0.317 432 W C 0.837 177.300 176.519 -0.094 0.000 1.030 432 W CA -0.939 56.337 57.345 -0.116 0.000 1.334 432 W CB 0.103 29.498 29.460 -0.109 0.000 1.215 432 W HN -0.118 nan 8.180 nan 0.000 0.405 433 N N 2.145 120.915 118.700 0.116 0.000 2.290 433 N HA 0.055 4.795 4.740 0.000 0.000 0.269 433 N C 0.955 176.443 175.510 -0.035 0.000 1.295 433 N CA -0.108 52.957 53.050 0.024 0.000 0.932 433 N CB 0.366 38.828 38.487 -0.042 0.000 1.128 433 N HN 0.543 nan 8.380 nan 0.000 0.532 434 I N -0.359 120.130 120.570 -0.135 0.000 2.208 434 I HA -0.240 3.930 4.170 0.000 0.000 0.245 434 I C 1.818 177.566 176.117 -0.615 0.000 1.097 434 I CA 1.258 62.380 61.300 -0.298 0.000 1.363 434 I CB -0.066 37.792 38.000 -0.237 0.000 1.051 434 I HN 0.465 nan 8.210 nan 0.000 0.413 435 I N 0.333 120.571 120.570 -0.553 0.000 2.286 435 I HA -0.287 3.883 4.170 0.000 0.000 0.245 435 I C 1.978 178.037 176.117 -0.096 0.000 1.104 435 I CA 1.573 62.600 61.300 -0.454 0.000 1.397 435 I CB -0.572 37.289 38.000 -0.230 0.000 1.072 435 I HN 0.270 nan 8.210 nan 0.000 0.417 436 N N 0.093 118.843 118.700 0.083 0.000 2.120 436 N HA -0.159 4.581 4.740 0.000 0.000 0.188 436 N C 1.674 177.162 175.510 -0.036 0.000 1.024 436 N CA 1.827 54.948 53.050 0.118 0.000 0.852 436 N CB -0.095 38.597 38.487 0.342 0.000 1.003 436 N HN 0.272 nan 8.380 nan 0.000 0.424 437 T N 0.331 114.858 114.554 -0.045 0.000 2.777 437 T HA -0.062 4.288 4.350 0.000 0.000 0.266 437 T C 2.028 176.676 174.700 -0.086 0.000 1.040 437 T CA 1.160 63.206 62.100 -0.090 0.000 1.141 437 T CB -0.267 68.572 68.868 -0.048 0.000 0.868 437 T HN 0.320 nan 8.240 nan 0.000 0.444 438 A N 1.364 124.153 122.820 -0.051 0.000 1.897 438 A HA 0.281 4.601 4.320 0.000 0.000 0.215 438 A C 2.630 180.234 177.584 0.033 0.000 1.181 438 A CA 1.590 53.674 52.037 0.078 0.000 0.620 438 A CB -1.017 18.187 19.000 0.340 0.000 0.821 438 A HN 0.485 nan 8.150 nan 0.000 0.443 439 A N -0.485 122.325 122.820 -0.016 0.000 1.933 439 A HA -0.008 4.312 4.320 0.000 0.000 0.218 439 A C 1.991 179.465 177.584 -0.182 0.000 1.175 439 A CA 1.514 53.500 52.037 -0.084 0.000 0.628 439 A CB -0.467 18.484 19.000 -0.082 0.000 0.814 439 A HN 0.370 nan 8.150 nan 0.000 0.444 440 L N -0.002 121.072 121.223 -0.248 0.000 2.079 440 L HA -0.136 4.204 4.340 0.000 0.000 0.210 440 L C 2.466 179.216 176.870 -0.199 0.000 1.081 440 L CA 1.730 56.379 54.840 -0.318 0.000 0.752 440 L CB -1.343 40.448 42.059 -0.448 0.000 0.896 440 L HN 0.399 nan 8.230 nan 0.000 0.433 441 E N -0.455 119.666 120.200 -0.131 0.000 2.106 441 E HA -0.128 4.222 4.350 0.000 0.000 0.192 441 E C 2.234 178.806 176.600 -0.046 0.000 0.984 441 E CA 1.251 57.609 56.400 -0.069 0.000 0.806 441 E CB -0.036 29.654 29.700 -0.017 0.000 0.750 441 E HN 0.422 nan 8.360 nan 0.000 0.458 442 A N 0.868 123.649 122.820 -0.064 0.000 1.877 442 A HA -0.136 4.184 4.320 0.000 0.000 0.216 442 A C 2.628 180.119 177.584 -0.154 0.000 1.186 442 A CA 1.440 53.409 52.037 -0.115 0.000 0.620 442 A CB -0.779 18.027 19.000 -0.324 0.000 0.822 442 A HN 0.131 nan 8.150 nan 0.000 0.443 443 V N 0.392 120.206 119.914 -0.166 0.000 2.252 443 V HA -0.357 3.763 4.120 0.000 0.000 0.249 443 V C 2.521 178.576 176.094 -0.066 0.000 1.056 443 V CA 2.587 64.818 62.300 -0.115 0.000 1.022 443 V CB -0.741 31.016 31.823 -0.110 0.000 0.641 443 V HN 0.580 nan 8.190 nan 0.000 0.445 444 K N -0.420 119.941 120.400 -0.065 0.000 2.032 444 K HA -0.291 4.029 4.320 0.000 0.000 0.209 444 K C 2.285 178.877 176.600 -0.012 0.000 1.048 444 K CA 2.022 58.286 56.287 -0.038 0.000 0.927 444 K CB -0.284 32.190 32.500 -0.043 0.000 0.712 444 K HN 0.554 nan 8.250 nan 0.000 0.441 445 Q N 0.857 120.659 119.800 0.003 0.000 2.226 445 Q HA -0.156 4.184 4.340 0.000 0.000 0.204 445 Q C 0.709 176.739 176.000 0.049 0.000 0.975 445 Q CA 1.222 57.048 55.803 0.039 0.000 0.866 445 Q CB 0.319 29.106 28.738 0.080 0.000 0.915 445 Q HN 0.157 nan 8.270 nan 0.000 0.440 446 E N 0.499 120.719 120.200 0.034 0.000 2.394 446 E HA 0.083 4.433 4.350 0.000 0.000 0.191 446 E C -0.175 176.435 176.600 0.018 0.000 1.044 446 E CA -0.059 56.366 56.400 0.041 0.000 0.939 446 E CB 0.323 30.043 29.700 0.032 0.000 1.089 446 E HN 0.116 nan 8.360 nan 0.000 0.456 447 R N 0.000 120.506 120.500 0.009 0.000 2.786 447 R HA 0.000 4.340 4.340 0.000 0.000 0.208 447 R CA 0.000 56.103 56.100 0.004 0.000 0.921 447 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 447 R HN 0.000 nan 8.270 nan 0.000 0.535