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 1f8q_1_A DATA FIRST_RESID 1 DATA SEQUENCE DVSFRLSGAD PRSYGMFIKD LRNALPFREK VYNIPLLLPS VSGAGRYLLM DATA SEQUENCE HLFNRDGKTI TVAVDVTNVY IMGYLADTTS YFFNEPAAEL ASQYVFRDAR DATA SEQUENCE RKITLPYSGD YERLQIAAGK PREKIPIGLP ALDSAISTLL HYDSTAAAGA DATA SEQUENCE LLVLIQTTAE AARFKYIEQQ IQERAYRDEV PSLATISLEN SWSGLSKQIQ DATA SEQUENCE LAQGNNGIFR TPIVLVDNKG NRVQITNVTS KVVTSNIQLL LNTRNI 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.436 176.300 0.227 0.000 2.045 1 D CA 0.000 54.133 54.000 0.222 0.000 0.868 1 D CB 0.000 41.006 40.800 0.343 0.000 0.688 2 V N -1.424 118.667 119.914 0.296 0.000 2.459 2 V HA 0.917 5.037 4.120 -0.000 0.000 0.295 2 V C -0.313 176.067 176.094 0.476 0.000 1.029 2 V CA -0.199 62.294 62.300 0.321 0.000 0.874 2 V CB 1.647 33.617 31.823 0.245 0.000 0.985 2 V HN 0.486 nan 8.190 nan 0.000 0.438 3 S N 4.494 120.469 115.700 0.458 0.000 2.600 3 S HA 0.922 5.392 4.470 -0.000 0.000 0.300 3 S C -1.112 173.768 174.600 0.467 0.000 1.087 3 S CA -0.434 58.060 58.200 0.490 0.000 0.965 3 S CB 1.875 65.305 63.200 0.383 0.000 1.089 3 S HN 1.072 nan 8.310 nan 0.000 0.496 4 F N 1.375 121.404 119.950 0.131 0.000 2.622 4 F HA 0.501 5.028 4.527 -0.000 0.000 0.318 4 F C -1.409 174.414 175.800 0.037 0.000 1.135 4 F CA -0.829 57.087 58.000 -0.141 0.000 1.015 4 F CB 1.283 39.742 39.000 -0.902 0.000 1.275 4 F HN 0.531 nan 8.300 nan 0.000 0.457 5 R N 6.568 126.671 120.500 -0.661 0.000 2.393 5 R HA 0.443 4.783 4.340 -0.000 0.000 0.315 5 R C 0.186 175.927 176.300 -0.931 0.000 0.952 5 R CA -0.878 54.855 56.100 -0.611 0.000 0.842 5 R CB 1.795 31.854 30.300 -0.402 0.000 1.163 5 R HN 0.587 nan 8.270 nan 0.000 0.450 6 L N 1.113 121.906 121.223 -0.717 0.000 2.465 6 L HA 0.018 4.357 4.340 -0.000 0.000 0.224 6 L C 0.931 177.666 176.870 -0.225 0.000 1.145 6 L CA 1.147 55.693 54.840 -0.489 0.000 0.834 6 L CB -0.456 41.429 42.059 -0.290 0.000 0.944 6 L HN 0.534 nan 8.230 nan 0.000 0.451 7 S N 0.683 116.269 115.700 -0.191 0.000 2.465 7 S HA 0.322 4.792 4.470 -0.000 0.000 0.307 7 S C 1.091 175.656 174.600 -0.059 0.000 1.187 7 S CA 0.416 58.558 58.200 -0.097 0.000 1.141 7 S CB -0.629 62.517 63.200 -0.091 0.000 1.108 7 S HN 0.675 nan 8.310 nan 0.000 0.525 8 G N 3.815 112.613 108.800 -0.003 0.000 2.353 8 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.294 8 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.294 8 G C 0.021 174.962 174.900 0.068 0.000 1.077 8 G CA -0.070 45.058 45.100 0.047 0.000 1.098 8 G HN 1.396 nan 8.290 nan 0.000 0.511 9 A N 1.433 124.303 122.820 0.083 0.000 2.690 9 A HA 0.594 4.913 4.320 -0.000 0.000 0.342 9 A C 0.692 178.358 177.584 0.138 0.000 1.410 9 A CA 0.065 52.189 52.037 0.144 0.000 0.958 9 A CB 0.247 19.325 19.000 0.131 0.000 1.153 9 A HN 0.694 nan 8.150 nan 0.000 0.497 10 D N 2.056 122.553 120.400 0.162 0.000 2.377 10 D HA 0.128 4.768 4.640 -0.000 0.000 0.245 10 D C -1.986 174.362 176.300 0.079 0.000 1.196 10 D CA -1.349 52.731 54.000 0.133 0.000 0.962 10 D CB 0.497 41.422 40.800 0.208 0.000 1.127 10 D HN 0.094 nan 8.370 nan 0.000 0.471 11 P HA -0.167 nan 4.420 nan 0.000 0.218 11 P C 1.501 178.878 177.300 0.127 0.000 1.146 11 P CA 1.500 64.636 63.100 0.060 0.000 0.820 11 P CB 0.055 31.774 31.700 0.032 0.000 0.778 12 R N -0.067 120.500 120.500 0.112 0.000 2.057 12 R HA -0.097 4.243 4.340 -0.000 0.000 0.229 12 R C 2.424 178.790 176.300 0.109 0.000 1.136 12 R CA 2.077 58.234 56.100 0.095 0.000 0.952 12 R CB -0.726 29.623 30.300 0.082 0.000 0.848 12 R HN 0.179 nan 8.270 nan 0.000 0.430 13 S N -0.175 115.619 115.700 0.157 0.000 2.374 13 S HA -0.271 4.198 4.470 -0.000 0.000 0.227 13 S C 1.943 176.658 174.600 0.192 0.000 1.037 13 S CA 1.390 59.713 58.200 0.204 0.000 1.024 13 S CB -0.950 62.420 63.200 0.284 0.000 0.861 13 S HN 0.532 nan 8.310 nan 0.000 0.456 14 Y N 3.242 123.565 120.300 0.039 0.000 2.114 14 Y HA 0.040 4.590 4.550 -0.000 0.000 0.284 14 Y C 2.620 178.461 175.900 -0.099 0.000 1.143 14 Y CA 1.144 59.125 58.100 -0.198 0.000 1.135 14 Y CB -1.221 37.171 38.460 -0.114 0.000 0.980 14 Y HN 0.238 nan 8.280 nan 0.000 0.499 15 G N 0.465 109.184 108.800 -0.136 0.000 2.505 15 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.220 15 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.220 15 G C 1.643 176.420 174.900 -0.204 0.000 1.145 15 G CA 1.521 46.491 45.100 -0.216 0.000 0.761 15 G HN 0.487 nan 8.290 nan 0.000 0.571 16 M N -0.578 118.967 119.600 -0.092 0.000 2.132 16 M HA 0.072 4.552 4.480 -0.000 0.000 0.263 16 M C 2.354 178.608 176.300 -0.075 0.000 1.065 16 M CA 1.198 56.468 55.300 -0.051 0.000 1.122 16 M CB -0.388 32.229 32.600 0.029 0.000 1.365 16 M HN 0.312 nan 8.290 nan 0.000 0.411 17 F N 1.701 121.508 119.950 -0.238 0.000 2.134 17 F HA -0.195 4.332 4.527 -0.000 0.000 0.299 17 F C 1.976 177.606 175.800 -0.284 0.000 1.097 17 F CA 1.369 59.219 58.000 -0.250 0.000 1.264 17 F CB -0.275 38.450 39.000 -0.458 0.000 1.001 17 F HN -0.036 nan 8.300 nan 0.000 0.479 18 I N 0.612 120.715 120.570 -0.779 0.000 2.361 18 I HA -0.226 3.944 4.170 -0.000 0.000 0.251 18 I C 2.240 178.067 176.117 -0.482 0.000 1.133 18 I CA 1.260 62.092 61.300 -0.781 0.000 1.413 18 I CB -1.282 36.313 38.000 -0.675 0.000 1.073 18 I HN 0.199 nan 8.210 nan 0.000 0.424 19 K N 1.248 121.448 120.400 -0.334 0.000 2.031 19 K HA -0.133 4.187 4.320 -0.000 0.000 0.205 19 K C 1.716 178.209 176.600 -0.179 0.000 1.049 19 K CA 1.251 57.419 56.287 -0.200 0.000 0.939 19 K CB -0.160 32.265 32.500 -0.125 0.000 0.717 19 K HN 0.160 nan 8.250 nan 0.000 0.438 20 D N 0.176 120.461 120.400 -0.191 0.000 2.123 20 D HA -0.174 4.466 4.640 -0.000 0.000 0.196 20 D C 1.813 178.014 176.300 -0.166 0.000 0.992 20 D CA 0.905 54.830 54.000 -0.125 0.000 0.833 20 D CB -0.182 40.583 40.800 -0.058 0.000 0.954 20 D HN 0.082 nan 8.370 nan 0.000 0.455 21 L N 1.208 122.222 121.223 -0.348 0.000 2.012 21 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 21 L C 2.327 179.098 176.870 -0.166 0.000 1.073 21 L CA 1.672 56.330 54.840 -0.303 0.000 0.748 21 L CB -0.311 41.432 42.059 -0.526 0.000 0.891 21 L HN -0.145 nan 8.230 nan 0.000 0.431 22 R N -0.343 120.050 120.500 -0.179 0.000 2.083 22 R HA -0.164 4.176 4.340 -0.000 0.000 0.237 22 R C 1.941 178.228 176.300 -0.021 0.000 1.137 22 R CA 2.075 58.116 56.100 -0.099 0.000 0.951 22 R CB -0.588 29.645 30.300 -0.112 0.000 0.851 22 R HN 0.594 nan 8.270 nan 0.000 0.434 23 N N -0.179 118.509 118.700 -0.020 0.000 2.512 23 N HA -0.062 4.678 4.740 -0.000 0.000 0.183 23 N C 1.305 176.842 175.510 0.046 0.000 1.073 23 N CA 0.426 53.499 53.050 0.038 0.000 0.911 23 N CB 0.140 38.638 38.487 0.018 0.000 0.964 23 N HN 0.236 nan 8.380 nan 0.000 0.447 24 A N 0.769 123.602 122.820 0.023 0.000 2.021 24 A HA 0.115 4.435 4.320 -0.000 0.000 0.216 24 A C 0.843 178.457 177.584 0.050 0.000 1.163 24 A CA 0.136 52.193 52.037 0.033 0.000 0.676 24 A CB 0.009 19.027 19.000 0.030 0.000 0.818 24 A HN 0.134 nan 8.150 nan 0.000 0.453 25 L N 2.872 124.135 121.223 0.067 0.000 2.325 25 L HA 0.224 4.564 4.340 -0.000 0.000 0.284 25 L C -2.035 174.934 176.870 0.166 0.000 1.089 25 L CA -1.688 53.209 54.840 0.095 0.000 0.836 25 L CB 0.509 42.622 42.059 0.091 0.000 1.184 25 L HN 0.215 nan 8.230 nan 0.000 0.444 26 P HA 0.260 nan 4.420 nan 0.000 0.272 26 P C -0.999 176.400 177.300 0.165 0.000 1.223 26 P CA -0.013 63.114 63.100 0.045 0.000 0.784 26 P CB 1.025 32.705 31.700 -0.034 0.000 0.923 27 F N -1.148 118.790 119.950 -0.020 0.000 2.713 27 F HA 0.667 5.194 4.527 -0.000 0.000 0.311 27 F C 0.387 176.172 175.800 -0.025 0.000 1.141 27 F CA -1.148 56.839 58.000 -0.022 0.000 0.939 27 F CB 0.900 39.891 39.000 -0.016 0.000 1.325 27 F HN 0.091 nan 8.300 nan 0.000 0.453 28 R N 0.171 120.723 120.500 0.086 0.000 2.215 28 R HA 0.341 4.681 4.340 -0.000 0.000 0.190 28 R C -0.225 176.152 176.300 0.130 0.000 0.968 28 R CA 0.574 56.665 56.100 -0.015 0.000 1.122 28 R CB 0.178 30.468 30.300 -0.017 0.000 1.151 28 R HN 0.835 nan 8.270 nan 0.000 0.582 29 E N 0.247 120.560 120.200 0.189 0.000 2.250 29 E HA 0.322 4.672 4.350 -0.000 0.000 0.265 29 E C -1.015 175.676 176.600 0.153 0.000 1.033 29 E CA -0.571 55.910 56.400 0.133 0.000 0.888 29 E CB 1.010 30.735 29.700 0.041 0.000 1.151 29 E HN -0.142 nan 8.360 nan 0.000 0.412 30 K N 1.461 121.889 120.400 0.047 0.000 2.507 30 K HA 0.350 4.670 4.320 -0.000 0.000 0.251 30 K C -1.635 174.918 176.600 -0.079 0.000 0.943 30 K CA -0.717 55.553 56.287 -0.028 0.000 0.794 30 K CB 2.237 34.737 32.500 0.001 0.000 1.188 30 K HN 0.233 nan 8.250 nan 0.000 0.428 31 V N 4.700 124.551 119.914 -0.105 0.000 2.311 31 V HA 0.160 4.280 4.120 -0.000 0.000 0.275 31 V C -0.729 175.325 176.094 -0.066 0.000 1.022 31 V CA -0.530 61.660 62.300 -0.184 0.000 0.830 31 V CB -0.165 31.564 31.823 -0.157 0.000 1.012 31 V HN 0.773 nan 8.190 nan 0.000 0.452 32 Y N 3.913 124.209 120.300 -0.006 0.000 3.234 32 Y HA -0.304 4.246 4.550 -0.000 0.000 0.207 32 Y C 1.185 177.077 175.900 -0.014 0.000 1.316 32 Y CA 0.745 58.844 58.100 -0.001 0.000 1.309 32 Y CB -2.389 36.079 38.460 0.014 0.000 1.408 32 Y HN 0.978 nan 8.280 nan 0.000 0.544 33 N N -2.160 116.592 118.700 0.087 0.000 2.967 33 N HA -0.250 4.490 4.740 -0.000 0.000 0.218 33 N C -0.289 175.205 175.510 -0.027 0.000 0.870 33 N CA 1.230 54.299 53.050 0.032 0.000 1.030 33 N CB -0.789 37.726 38.487 0.046 0.000 1.027 33 N HN 0.545 nan 8.380 nan 0.000 0.603 34 I N 1.602 122.157 120.570 -0.024 0.000 2.352 34 I HA 0.259 4.429 4.170 -0.000 0.000 0.290 34 I C -2.197 173.806 176.117 -0.190 0.000 1.036 34 I CA -1.751 59.497 61.300 -0.087 0.000 1.336 34 I CB 0.954 38.938 38.000 -0.027 0.000 1.407 34 I HN -0.173 nan 8.210 nan 0.000 0.497 35 P HA -0.030 nan 4.420 nan 0.000 0.261 35 P C -0.648 176.449 177.300 -0.338 0.000 1.183 35 P CA -0.088 62.602 63.100 -0.684 0.000 0.761 35 P CB 0.403 31.448 31.700 -1.092 0.000 0.785 36 L N 5.646 126.752 121.223 -0.195 0.000 2.265 36 L HA 0.256 4.596 4.340 -0.000 0.000 0.288 36 L C -0.473 176.404 176.870 0.011 0.000 1.058 36 L CA -0.213 54.581 54.840 -0.077 0.000 0.809 36 L CB 0.141 42.171 42.059 -0.049 0.000 1.179 36 L HN 0.222 nan 8.230 nan 0.000 0.429 37 L N 5.634 126.861 121.223 0.007 0.000 2.426 37 L HA 0.192 4.532 4.340 -0.000 0.000 0.271 37 L C 0.110 177.003 176.870 0.037 0.000 1.169 37 L CA -0.401 54.478 54.840 0.065 0.000 0.836 37 L CB 0.396 42.505 42.059 0.084 0.000 1.112 37 L HN 0.541 nan 8.230 nan 0.000 0.465 38 L N 4.828 126.081 121.223 0.051 0.000 2.506 38 L HA 0.001 4.340 4.340 -0.000 0.000 0.281 38 L C -1.020 175.839 176.870 -0.019 0.000 1.228 38 L CA -1.004 53.842 54.840 0.010 0.000 0.850 38 L CB 0.107 42.165 42.059 -0.003 0.000 1.110 38 L HN 0.526 nan 8.230 nan 0.000 0.496 39 P HA -0.050 nan 4.420 nan 0.000 0.229 39 P C -0.018 177.252 177.300 -0.051 0.000 1.160 39 P CA 0.697 63.770 63.100 -0.047 0.000 0.777 39 P CB 0.433 32.106 31.700 -0.046 0.000 0.814 40 S N -2.334 113.335 115.700 -0.053 0.000 2.611 40 S HA 0.516 4.986 4.470 -0.000 0.000 0.270 40 S C -1.521 173.029 174.600 -0.084 0.000 1.131 40 S CA -0.730 57.430 58.200 -0.067 0.000 0.826 40 S CB 1.604 64.769 63.200 -0.058 0.000 1.095 40 S HN -0.172 nan 8.310 nan 0.000 0.461 41 V N 0.993 120.836 119.914 -0.118 0.000 2.924 41 V HA 0.685 4.805 4.120 -0.000 0.000 0.300 41 V C -0.655 175.325 176.094 -0.190 0.000 1.227 41 V CA -0.587 61.624 62.300 -0.149 0.000 0.954 41 V CB 2.189 33.905 31.823 -0.178 0.000 1.055 41 V HN 1.032 nan 8.190 nan 0.000 0.429 42 S N 2.166 117.762 115.700 -0.173 0.000 2.501 42 S HA 0.920 5.390 4.470 -0.000 0.000 0.301 42 S C 0.362 174.796 174.600 -0.277 0.000 1.096 42 S CA 0.254 58.341 58.200 -0.188 0.000 1.063 42 S CB 1.623 64.763 63.200 -0.100 0.000 1.042 42 S HN 1.892 nan 8.310 nan 0.000 0.494 43 G N 1.687 110.209 108.800 -0.463 0.000 2.660 43 G HA2 0.054 4.014 3.960 -0.000 0.000 0.215 43 G HA3 0.054 4.014 3.960 -0.000 0.000 0.215 43 G C 0.805 175.198 174.900 -0.845 0.000 1.345 43 G CA -0.065 44.572 45.100 -0.773 0.000 0.877 43 G HN 1.183 nan 8.290 nan 0.000 0.549 44 A N -0.692 121.805 122.820 -0.539 0.000 1.986 44 A HA 0.179 4.498 4.320 -0.000 0.000 0.220 44 A C 2.955 180.447 177.584 -0.153 0.000 1.171 44 A CA 2.917 54.860 52.037 -0.157 0.000 0.640 44 A CB -1.096 17.929 19.000 0.043 0.000 0.811 44 A HN 2.474 nan 8.150 nan 0.000 0.451 45 G N -0.862 107.818 108.800 -0.199 0.000 2.501 45 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.220 45 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.220 45 G C 1.551 176.294 174.900 -0.261 0.000 1.114 45 G CA 0.918 45.916 45.100 -0.170 0.000 0.757 45 G HN 0.591 nan 8.290 nan 0.000 0.559 46 R N -0.935 119.267 120.500 -0.496 0.000 2.323 46 R HA 0.103 4.443 4.340 -0.000 0.000 0.198 46 R C -0.490 175.283 176.300 -0.879 0.000 0.988 46 R CA 0.056 55.724 56.100 -0.720 0.000 1.041 46 R CB -0.026 29.688 30.300 -0.977 0.000 0.926 46 R HN 0.363 nan 8.270 nan 0.000 0.476 47 Y N -0.187 120.091 120.300 -0.037 0.000 2.409 47 Y HA 0.331 4.880 4.550 -0.000 0.000 0.343 47 Y C -0.555 175.360 175.900 0.024 0.000 0.973 47 Y CA -1.613 56.490 58.100 0.005 0.000 1.064 47 Y CB 1.567 40.025 38.460 -0.003 0.000 1.207 47 Y HN -0.165 nan 8.280 nan 0.000 0.452 48 L N 4.125 125.469 121.223 0.203 0.000 2.307 48 L HA 0.640 4.980 4.340 -0.000 0.000 0.284 48 L C -1.676 175.298 176.870 0.174 0.000 1.023 48 L CA -0.754 54.181 54.840 0.158 0.000 0.810 48 L CB 0.859 42.996 42.059 0.131 0.000 1.231 48 L HN 0.493 nan 8.230 nan 0.000 0.423 49 L N 6.213 127.536 121.223 0.168 0.000 2.262 49 L HA 0.500 4.840 4.340 -0.000 0.000 0.288 49 L C -0.111 176.842 176.870 0.139 0.000 1.035 49 L CA 0.112 55.035 54.840 0.139 0.000 0.820 49 L CB 1.176 43.315 42.059 0.133 0.000 1.204 49 L HN 0.651 nan 8.230 nan 0.000 0.424 50 M N 3.681 123.348 119.600 0.111 0.000 2.209 50 M HA 0.327 4.806 4.480 -0.000 0.000 0.355 50 M C -0.497 175.810 176.300 0.012 0.000 1.171 50 M CA -0.266 55.150 55.300 0.194 0.000 1.069 50 M CB 0.845 33.601 32.600 0.259 0.000 1.622 50 M HN 0.420 nan 8.290 nan 0.000 0.459 51 H N 4.245 123.429 119.070 0.190 0.000 2.691 51 H HA 0.335 4.891 4.556 -0.000 0.000 0.281 51 H C -1.112 174.231 175.328 0.025 0.000 1.121 51 H CA -0.726 55.344 56.048 0.037 0.000 1.254 51 H CB 0.829 30.670 29.762 0.132 0.000 1.390 51 H HN 0.325 nan 8.280 nan 0.000 0.491 52 L N 3.886 125.070 121.223 -0.065 0.000 2.289 52 L HA 0.295 4.635 4.340 -0.000 0.000 0.285 52 L C -0.456 176.277 176.870 -0.230 0.000 1.049 52 L CA -0.229 54.593 54.840 -0.030 0.000 0.804 52 L CB 0.284 42.319 42.059 -0.039 0.000 1.195 52 L HN 0.356 nan 8.230 nan 0.000 0.428 53 F N 2.268 122.132 119.950 -0.144 0.000 2.520 53 F HA 0.470 4.996 4.527 -0.000 0.000 0.322 53 F C 0.446 176.126 175.800 -0.200 0.000 1.103 53 F CA -1.318 56.600 58.000 -0.137 0.000 0.926 53 F CB 1.085 40.013 39.000 -0.121 0.000 1.154 53 F HN 0.545 nan 8.300 nan 0.000 0.453 54 N N 1.381 120.086 118.700 0.009 0.000 2.413 54 N HA 0.291 5.031 4.740 -0.000 0.000 0.266 54 N C 0.715 176.197 175.510 -0.046 0.000 1.238 54 N CA -0.726 52.291 53.050 -0.055 0.000 0.972 54 N CB 0.525 38.975 38.487 -0.061 0.000 1.210 54 N HN 0.547 nan 8.380 nan 0.000 0.547 55 R N -0.924 119.540 120.500 -0.060 0.000 2.185 55 R HA -0.121 4.218 4.340 -0.000 0.000 0.247 55 R C -0.036 176.248 176.300 -0.027 0.000 1.159 55 R CA 1.565 57.636 56.100 -0.048 0.000 0.988 55 R CB -0.301 29.978 30.300 -0.034 0.000 0.871 55 R HN 0.638 nan 8.270 nan 0.000 0.458 56 D N -1.430 118.961 120.400 -0.014 0.000 2.349 56 D HA 0.094 4.734 4.640 -0.000 0.000 0.214 56 D C 1.104 177.415 176.300 0.018 0.000 1.063 56 D CA 0.788 54.788 54.000 -0.001 0.000 0.847 56 D CB 1.098 41.898 40.800 0.000 0.000 0.933 56 D HN 0.451 nan 8.370 nan 0.000 0.513 57 G N 1.257 110.081 108.800 0.040 0.000 2.241 57 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.244 57 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.244 57 G C 0.462 175.441 174.900 0.131 0.000 0.998 57 G CA -0.274 44.889 45.100 0.106 0.000 0.621 57 G HN 0.095 nan 8.290 nan 0.000 0.519 58 K N 1.308 121.734 120.400 0.044 0.000 2.436 58 K HA 0.494 4.814 4.320 -0.000 0.000 0.275 58 K C 0.399 176.953 176.600 -0.077 0.000 0.999 58 K CA 0.600 56.881 56.287 -0.010 0.000 0.980 58 K CB 1.090 33.571 32.500 -0.032 0.000 0.919 58 K HN 0.318 nan 8.250 nan 0.000 0.484 59 T N 1.351 115.807 114.554 -0.162 0.000 2.888 59 T HA 0.850 5.200 4.350 -0.000 0.000 0.288 59 T C -0.890 173.656 174.700 -0.257 0.000 1.063 59 T CA -0.872 61.017 62.100 -0.352 0.000 1.010 59 T CB 0.738 69.181 68.868 -0.709 0.000 1.214 59 T HN 0.561 nan 8.240 nan 0.000 0.533 60 I N -1.095 119.302 120.570 -0.289 0.000 2.842 60 I HA 0.548 4.718 4.170 -0.000 0.000 0.297 60 I C -1.069 174.915 176.117 -0.222 0.000 1.380 60 I CA -0.871 60.305 61.300 -0.206 0.000 1.018 60 I CB 2.350 40.240 38.000 -0.182 0.000 1.311 60 I HN 0.404 nan 8.210 nan 0.000 0.439 61 T N 4.017 118.442 114.554 -0.215 0.000 2.772 61 T HA 0.568 4.918 4.350 -0.000 0.000 0.288 61 T C -0.234 174.454 174.700 -0.020 0.000 0.994 61 T CA -0.440 61.540 62.100 -0.201 0.000 0.951 61 T CB 1.503 70.262 68.868 -0.181 0.000 0.933 61 T HN 0.405 nan 8.240 nan 0.000 0.447 62 V N 2.809 122.769 119.914 0.076 0.000 2.539 62 V HA 0.752 4.872 4.120 -0.000 0.000 0.292 62 V C 0.367 176.634 176.094 0.289 0.000 1.045 62 V CA -0.948 61.477 62.300 0.209 0.000 0.945 62 V CB 1.476 33.385 31.823 0.142 0.000 0.993 62 V HN 1.021 nan 8.190 nan 0.000 0.464 63 A N 4.511 127.531 122.820 0.334 0.000 2.292 63 A HA 0.820 5.140 4.320 -0.000 0.000 0.319 63 A C -0.671 177.055 177.584 0.237 0.000 1.206 63 A CA -0.448 51.717 52.037 0.213 0.000 0.835 63 A CB 1.124 20.135 19.000 0.019 0.000 1.164 63 A HN 0.651 nan 8.150 nan 0.000 0.505 64 V N 1.984 122.051 119.914 0.255 0.000 2.715 64 V HA 0.357 4.476 4.120 -0.000 0.000 0.310 64 V C -0.362 175.943 176.094 0.353 0.000 1.054 64 V CA -0.801 61.662 62.300 0.271 0.000 0.928 64 V CB 2.036 33.977 31.823 0.197 0.000 1.007 64 V HN 0.932 nan 8.190 nan 0.000 0.437 65 D N 2.226 122.828 120.400 0.337 0.000 2.396 65 D HA 0.148 4.788 4.640 -0.000 0.000 0.225 65 D C 1.013 177.398 176.300 0.143 0.000 1.121 65 D CA -0.270 53.897 54.000 0.277 0.000 0.853 65 D CB 1.976 42.949 40.800 0.288 0.000 1.043 65 D HN 0.502 nan 8.370 nan 0.000 0.500 66 V N 2.298 122.243 119.914 0.051 0.000 3.330 66 V HA -0.126 3.994 4.120 -0.000 0.000 0.273 66 V C 1.640 177.765 176.094 0.052 0.000 1.179 66 V CA 1.897 64.224 62.300 0.045 0.000 1.174 66 V CB -1.271 30.554 31.823 0.002 0.000 0.794 66 V HN 0.624 nan 8.190 nan 0.000 0.527 67 T N -1.833 112.743 114.554 0.037 0.000 3.060 67 T HA 0.149 4.499 4.350 -0.000 0.000 0.249 67 T C 1.024 175.784 174.700 0.100 0.000 1.079 67 T CA 0.634 62.755 62.100 0.036 0.000 1.013 67 T CB -0.663 68.190 68.868 -0.025 0.000 0.975 67 T HN 0.861 nan 8.240 nan 0.000 0.518 68 N N -0.493 118.314 118.700 0.178 0.000 1.899 68 N HA 0.064 4.804 4.740 -0.000 0.000 0.223 68 N C 0.298 176.076 175.510 0.447 0.000 1.411 68 N CA 0.025 53.296 53.050 0.369 0.000 0.737 68 N CB 0.791 39.311 38.487 0.055 0.000 1.100 68 N HN 0.127 nan 8.380 nan 0.000 0.527 69 V N 1.407 121.486 119.914 0.274 0.000 4.935 69 V HA -0.283 3.837 4.120 -0.000 0.000 0.273 69 V C -1.124 175.112 176.094 0.236 0.000 0.517 69 V CA 1.028 63.433 62.300 0.176 0.000 0.745 69 V CB -1.857 29.971 31.823 0.008 0.000 0.647 69 V HN 0.392 nan 8.190 nan 0.000 1.220 70 Y N 0.985 121.325 120.300 0.066 0.000 2.310 70 Y HA 0.577 5.127 4.550 -0.000 0.000 0.326 70 Y C 0.739 176.715 175.900 0.127 0.000 1.151 70 Y CA -1.504 56.631 58.100 0.058 0.000 1.195 70 Y CB 0.962 39.463 38.460 0.068 0.000 1.210 70 Y HN 0.193 nan 8.280 nan 0.000 0.483 71 I N 5.015 125.698 120.570 0.187 0.000 2.452 71 I HA -0.047 4.123 4.170 -0.000 0.000 0.287 71 I C 0.826 177.220 176.117 0.462 0.000 1.079 71 I CA 0.130 61.611 61.300 0.303 0.000 1.387 71 I CB 0.850 39.046 38.000 0.327 0.000 1.404 71 I HN 0.742 nan 8.210 nan 0.000 0.522 72 M N 4.424 124.271 119.600 0.412 0.000 2.429 72 M HA 0.248 4.728 4.480 -0.000 0.000 0.265 72 M C 0.917 177.437 176.300 0.367 0.000 1.120 72 M CA 0.500 56.065 55.300 0.441 0.000 1.173 72 M CB -0.028 32.747 32.600 0.292 0.000 1.343 72 M HN 0.719 nan 8.290 nan 0.000 0.464 73 G N -0.850 108.026 108.800 0.127 0.000 2.428 73 G HA2 0.488 4.448 3.960 -0.000 0.000 0.304 73 G HA3 0.488 4.448 3.960 -0.000 0.000 0.304 73 G C -2.198 172.688 174.900 -0.023 0.000 1.303 73 G CA -0.631 44.290 45.100 -0.298 0.000 0.825 73 G HN 0.282 nan 8.290 nan 0.000 0.484 74 Y N -2.114 117.987 120.300 -0.332 0.000 2.655 74 Y HA 0.840 5.389 4.550 -0.000 0.000 0.336 74 Y C -1.472 173.967 175.900 -0.769 0.000 1.154 74 Y CA -1.758 56.099 58.100 -0.406 0.000 1.055 74 Y CB 1.893 40.204 38.460 -0.247 0.000 1.295 74 Y HN 0.765 nan 8.280 nan 0.000 0.465 75 L N 2.467 123.233 121.223 -0.761 0.000 2.342 75 L HA 0.955 5.295 4.340 -0.000 0.000 0.276 75 L C -1.065 175.681 176.870 -0.207 0.000 0.997 75 L CA -0.664 53.765 54.840 -0.684 0.000 0.838 75 L CB 1.011 42.474 42.059 -0.993 0.000 1.224 75 L HN 0.980 nan 8.230 nan 0.000 0.416 76 A N 4.398 127.214 122.820 -0.006 0.000 2.365 76 A HA 0.699 5.019 4.320 -0.000 0.000 0.318 76 A C 0.174 177.773 177.584 0.025 0.000 1.091 76 A CA 0.259 52.327 52.037 0.051 0.000 0.763 76 A CB 0.708 19.807 19.000 0.165 0.000 1.248 76 A HN 1.062 nan 8.150 nan 0.000 0.442 77 D N 1.580 121.979 120.400 -0.003 0.000 4.207 77 D HA -0.350 4.290 4.640 -0.000 0.000 0.160 77 D C 0.570 176.852 176.300 -0.030 0.000 0.724 77 D CA 2.673 56.670 54.000 -0.004 0.000 1.104 77 D CB -1.482 39.332 40.800 0.023 0.000 0.509 77 D HN 1.323 nan 8.370 nan 0.000 0.475 78 T N -3.223 111.305 114.554 -0.043 0.000 3.275 78 T HA 0.447 4.797 4.350 -0.000 0.000 0.298 78 T C 0.025 174.654 174.700 -0.118 0.000 0.988 78 T CA 0.145 62.208 62.100 -0.062 0.000 0.936 78 T CB 0.346 69.190 68.868 -0.040 0.000 1.159 78 T HN 0.551 nan 8.240 nan 0.000 0.519 79 T N 2.662 117.113 114.554 -0.171 0.000 2.888 79 T HA 0.716 5.066 4.350 -0.000 0.000 0.284 79 T C -0.359 174.035 174.700 -0.510 0.000 1.017 79 T CA -0.685 61.196 62.100 -0.366 0.000 1.022 79 T CB 1.770 70.359 68.868 -0.465 0.000 1.013 79 T HN 0.454 nan 8.240 nan 0.000 0.465 80 S N 1.321 116.638 115.700 -0.639 0.000 2.526 80 S HA 0.755 5.225 4.470 -0.000 0.000 0.293 80 S C -1.677 172.410 174.600 -0.854 0.000 1.092 80 S CA -0.893 56.937 58.200 -0.617 0.000 0.980 80 S CB 0.797 63.922 63.200 -0.126 0.000 1.048 80 S HN 0.578 nan 8.310 nan 0.000 0.483 81 Y N 0.995 120.780 120.300 -0.858 0.000 2.376 81 Y HA 0.715 5.265 4.550 -0.000 0.000 0.340 81 Y C -0.790 174.562 175.900 -0.912 0.000 0.965 81 Y CA -1.325 56.307 58.100 -0.780 0.000 1.078 81 Y CB 1.248 39.119 38.460 -0.982 0.000 1.193 81 Y HN 0.695 nan 8.280 nan 0.000 0.452 82 F N 1.773 121.607 119.950 -0.193 0.000 2.563 82 F HA 0.556 5.083 4.527 -0.000 0.000 0.316 82 F C -0.368 175.395 175.800 -0.062 0.000 1.076 82 F CA -1.208 56.735 58.000 -0.096 0.000 0.921 82 F CB 1.154 40.141 39.000 -0.022 0.000 1.209 82 F HN 0.284 nan 8.300 nan 0.000 0.462 83 F N 0.877 120.983 119.950 0.261 0.000 2.485 83 F HA 0.072 4.599 4.527 -0.000 0.000 0.327 83 F C 1.041 176.953 175.800 0.186 0.000 1.203 83 F CA -0.073 58.068 58.000 0.234 0.000 1.295 83 F CB 0.272 39.424 39.000 0.252 0.000 1.191 83 F HN 0.337 nan 8.300 nan 0.000 0.588 84 N N 2.315 121.240 118.700 0.376 0.000 2.807 84 N HA 0.124 4.864 4.740 -0.000 0.000 0.259 84 N C -1.282 174.352 175.510 0.207 0.000 1.149 84 N CA -0.088 53.093 53.050 0.219 0.000 1.042 84 N CB -0.510 38.067 38.487 0.149 0.000 1.367 84 N HN 0.628 nan 8.380 nan 0.000 0.516 85 E N 1.312 121.632 120.200 0.200 0.000 2.388 85 E HA 0.270 4.620 4.350 -0.000 0.000 0.280 85 E C -2.670 174.006 176.600 0.126 0.000 1.019 85 E CA -1.576 54.916 56.400 0.154 0.000 0.806 85 E CB 1.057 30.855 29.700 0.163 0.000 1.246 85 E HN -0.054 nan 8.360 nan 0.000 0.443 86 P HA -0.297 nan 4.420 nan 0.000 0.216 86 P C 1.369 178.717 177.300 0.080 0.000 1.167 86 P CA 3.208 66.347 63.100 0.066 0.000 0.914 86 P CB 0.004 31.737 31.700 0.056 0.000 0.793 87 A N -0.602 122.281 122.820 0.106 0.000 1.908 87 A HA -0.165 4.154 4.320 -0.000 0.000 0.218 87 A C 2.325 180.003 177.584 0.156 0.000 1.181 87 A CA 2.355 54.475 52.037 0.140 0.000 0.627 87 A CB -1.641 17.447 19.000 0.146 0.000 0.818 87 A HN 0.221 nan 8.150 nan 0.000 0.445 88 A N -0.618 122.315 122.820 0.189 0.000 1.877 88 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 88 A C 1.925 179.523 177.584 0.024 0.000 1.186 88 A CA 1.996 54.181 52.037 0.246 0.000 0.620 88 A CB -0.502 18.745 19.000 0.412 0.000 0.822 88 A HN 0.436 nan 8.150 nan 0.000 0.443 89 E N -0.576 119.623 120.200 -0.002 0.000 2.118 89 E HA -0.164 4.186 4.350 -0.000 0.000 0.195 89 E C 1.842 178.349 176.600 -0.155 0.000 0.992 89 E CA 1.110 57.435 56.400 -0.124 0.000 0.804 89 E CB -0.336 29.334 29.700 -0.050 0.000 0.741 89 E HN 0.533 nan 8.360 nan 0.000 0.458 90 L N -0.032 121.168 121.223 -0.039 0.000 2.072 90 L HA 0.039 4.379 4.340 -0.000 0.000 0.205 90 L C 2.011 178.896 176.870 0.026 0.000 1.079 90 L CA 2.089 56.946 54.840 0.029 0.000 0.752 90 L CB -0.984 41.159 42.059 0.140 0.000 0.906 90 L HN 0.076 nan 8.230 nan 0.000 0.436 91 A N -0.264 122.517 122.820 -0.064 0.000 1.908 91 A HA -0.260 4.060 4.320 -0.000 0.000 0.218 91 A C 2.479 179.841 177.584 -0.370 0.000 1.181 91 A CA 2.357 54.183 52.037 -0.352 0.000 0.627 91 A CB -1.321 17.383 19.000 -0.493 0.000 0.818 91 A HN 0.722 nan 8.150 nan 0.000 0.445 92 S N -0.321 114.981 115.700 -0.665 0.000 2.402 92 S HA -0.298 4.172 4.470 -0.000 0.000 0.233 92 S C 1.801 176.134 174.600 -0.445 0.000 1.030 92 S CA 1.566 59.223 58.200 -0.904 0.000 1.003 92 S CB -0.667 61.773 63.200 -1.267 0.000 0.813 92 S HN 0.704 nan 8.310 nan 0.000 0.477 93 Q N -0.482 119.077 119.800 -0.401 0.000 2.364 93 Q HA -0.062 4.278 4.340 -0.000 0.000 0.209 93 Q C 1.062 176.706 176.000 -0.595 0.000 0.977 93 Q CA 1.486 56.990 55.803 -0.498 0.000 0.885 93 Q CB -0.190 28.162 28.738 -0.643 0.000 0.941 93 Q HN 0.871 nan 8.270 nan 0.000 0.464 94 Y N -1.652 118.582 120.300 -0.111 0.000 2.589 94 Y HA 0.125 4.675 4.550 -0.000 0.000 0.271 94 Y C 0.796 176.637 175.900 -0.099 0.000 1.107 94 Y CA -0.539 57.533 58.100 -0.047 0.000 1.273 94 Y CB 0.611 39.116 38.460 0.074 0.000 1.266 94 Y HN -0.122 nan 8.280 nan 0.000 0.504 95 V N -3.503 116.357 119.914 -0.089 0.000 2.850 95 V HA 0.440 4.559 4.120 -0.000 0.000 0.315 95 V C -0.201 175.765 176.094 -0.213 0.000 1.064 95 V CA -1.692 60.417 62.300 -0.318 0.000 0.979 95 V CB 0.885 32.243 31.823 -0.774 0.000 1.039 95 V HN 0.302 nan 8.190 nan 0.000 0.452 96 F N 0.680 120.703 119.950 0.122 0.000 2.969 96 F HA -0.136 4.391 4.527 -0.000 0.000 0.273 96 F C 1.273 177.107 175.800 0.057 0.000 0.986 96 F CA 0.733 58.786 58.000 0.088 0.000 0.926 96 F CB -1.760 37.302 39.000 0.104 0.000 0.887 96 F HN 0.680 nan 8.300 nan 0.000 0.816 97 R N 0.941 121.531 120.500 0.150 0.000 2.161 97 R HA -0.031 4.309 4.340 -0.000 0.000 0.213 97 R C 1.486 177.821 176.300 0.058 0.000 1.055 97 R CA 1.293 57.433 56.100 0.067 0.000 0.996 97 R CB -0.172 30.142 30.300 0.024 0.000 0.901 97 R HN 0.563 nan 8.270 nan 0.000 0.456 98 D N 0.216 120.663 120.400 0.078 0.000 2.434 98 D HA 0.080 4.720 4.640 -0.000 0.000 0.232 98 D C -0.204 176.120 176.300 0.041 0.000 1.166 98 D CA -0.212 53.818 54.000 0.051 0.000 0.830 98 D CB -0.076 40.756 40.800 0.053 0.000 0.960 98 D HN -0.065 nan 8.370 nan 0.000 0.497 99 A N 0.601 123.450 122.820 0.048 0.000 2.366 99 A HA 0.309 4.629 4.320 -0.000 0.000 0.272 99 A C 1.335 178.904 177.584 -0.025 0.000 1.135 99 A CA -0.611 51.429 52.037 0.006 0.000 0.804 99 A CB 0.711 19.721 19.000 0.016 0.000 1.064 99 A HN 0.090 nan 8.150 nan 0.000 0.499 100 R N 0.879 121.352 120.500 -0.047 0.000 2.070 100 R HA -0.083 4.257 4.340 -0.000 0.000 0.233 100 R C 0.327 176.583 176.300 -0.073 0.000 1.137 100 R CA 1.485 57.554 56.100 -0.051 0.000 0.945 100 R CB -0.119 30.151 30.300 -0.049 0.000 0.845 100 R HN 0.857 nan 8.270 nan 0.000 0.430 101 R N 1.089 121.520 120.500 -0.115 0.000 2.750 101 R HA 0.392 4.732 4.340 -0.000 0.000 0.281 101 R C -0.959 175.220 176.300 -0.203 0.000 0.972 101 R CA -0.823 55.190 56.100 -0.146 0.000 0.912 101 R CB 1.842 32.047 30.300 -0.157 0.000 1.187 101 R HN -0.133 nan 8.270 nan 0.000 0.464 102 K N 3.397 123.692 120.400 -0.174 0.000 2.323 102 K HA 0.443 4.763 4.320 -0.000 0.000 0.259 102 K C -1.125 175.346 176.600 -0.216 0.000 0.947 102 K CA -0.580 55.609 56.287 -0.163 0.000 0.819 102 K CB 1.283 33.754 32.500 -0.049 0.000 1.109 102 K HN 0.638 nan 8.250 nan 0.000 0.429 103 I N 2.638 123.009 120.570 -0.332 0.000 2.530 103 I HA 0.221 4.390 4.170 -0.000 0.000 0.297 103 I C -0.409 175.618 176.117 -0.150 0.000 1.011 103 I CA -0.918 60.196 61.300 -0.310 0.000 1.107 103 I CB 2.436 40.116 38.000 -0.534 0.000 1.285 103 I HN 0.565 nan 8.210 nan 0.000 0.436 104 T N 6.656 121.159 114.554 -0.086 0.000 2.788 104 T HA 0.464 4.814 4.350 -0.000 0.000 0.296 104 T C 0.036 174.705 174.700 -0.051 0.000 1.009 104 T CA -0.529 61.563 62.100 -0.014 0.000 0.949 104 T CB 0.415 69.288 68.868 0.008 0.000 0.946 104 T HN 0.257 nan 8.240 nan 0.000 0.453 105 L N 5.766 126.941 121.223 -0.080 0.000 2.485 105 L HA 0.171 4.511 4.340 -0.000 0.000 0.275 105 L C -0.844 175.844 176.870 -0.304 0.000 1.207 105 L CA -1.484 53.207 54.840 -0.249 0.000 0.855 105 L CB 0.272 42.086 42.059 -0.408 0.000 1.114 105 L HN 0.409 nan 8.230 nan 0.000 0.485 106 P HA -0.092 nan 4.420 nan 0.000 0.244 106 P C -0.920 176.329 177.300 -0.084 0.000 1.211 106 P CA 0.918 63.914 63.100 -0.175 0.000 0.760 106 P CB -0.195 31.452 31.700 -0.088 0.000 0.961 107 Y N -2.277 118.143 120.300 0.199 0.000 2.638 107 Y HA 0.642 5.191 4.550 -0.000 0.000 0.339 107 Y C 0.276 176.354 175.900 0.296 0.000 1.084 107 Y CA -2.470 55.758 58.100 0.214 0.000 1.068 107 Y CB 0.007 38.590 38.460 0.205 0.000 1.294 107 Y HN -0.246 nan 8.280 nan 0.000 0.480 108 S N -0.924 115.046 115.700 0.450 0.000 2.652 108 S HA 0.515 4.985 4.470 -0.000 0.000 0.270 108 S C 0.884 175.505 174.600 0.034 0.000 1.243 108 S CA -0.290 58.068 58.200 0.264 0.000 0.999 108 S CB 1.168 64.449 63.200 0.134 0.000 0.973 108 S HN 1.268 nan 8.310 nan 0.000 0.544 109 G N 0.333 108.858 108.800 -0.460 0.000 3.124 109 G HA2 0.125 4.085 3.960 -0.000 0.000 0.212 109 G HA3 0.125 4.085 3.960 -0.000 0.000 0.212 109 G C 0.185 174.723 174.900 -0.605 0.000 1.181 109 G CA -0.274 44.086 45.100 -1.234 0.000 0.803 109 G HN 0.886 nan 8.290 nan 0.000 0.529 110 D N -0.898 119.333 120.400 -0.282 0.000 2.253 110 D HA 0.102 4.741 4.640 -0.000 0.000 0.249 110 D C 0.530 176.754 176.300 -0.126 0.000 1.049 110 D CA -0.882 52.987 54.000 -0.217 0.000 0.929 110 D CB 1.196 41.964 40.800 -0.055 0.000 1.176 110 D HN -0.005 nan 8.370 nan 0.000 0.437 111 Y N 0.622 120.869 120.300 -0.089 0.000 2.069 111 Y HA -0.263 4.287 4.550 -0.000 0.000 0.278 111 Y C 2.593 178.463 175.900 -0.049 0.000 1.175 111 Y CA 1.850 59.907 58.100 -0.071 0.000 1.134 111 Y CB -0.780 37.650 38.460 -0.051 0.000 0.965 111 Y HN 0.637 nan 8.280 nan 0.000 0.498 112 E N -0.292 119.997 120.200 0.148 0.000 2.033 112 E HA -0.248 4.102 4.350 -0.000 0.000 0.199 112 E C 2.400 179.032 176.600 0.053 0.000 1.011 112 E CA 1.677 58.126 56.400 0.082 0.000 0.815 112 E CB 0.039 29.781 29.700 0.070 0.000 0.755 112 E HN 0.164 nan 8.360 nan 0.000 0.451 113 R N 0.173 120.702 120.500 0.049 0.000 2.081 113 R HA -0.120 4.220 4.340 -0.000 0.000 0.235 113 R C 2.592 178.890 176.300 -0.003 0.000 1.131 113 R CA 0.965 57.095 56.100 0.050 0.000 0.960 113 R CB -0.920 29.432 30.300 0.087 0.000 0.856 113 R HN 0.359 nan 8.270 nan 0.000 0.436 114 L N 1.101 122.298 121.223 -0.043 0.000 2.127 114 L HA -0.236 4.104 4.340 -0.000 0.000 0.211 114 L C 2.564 179.377 176.870 -0.097 0.000 1.089 114 L CA 1.466 56.220 54.840 -0.144 0.000 0.757 114 L CB -0.314 41.714 42.059 -0.051 0.000 0.899 114 L HN 0.291 nan 8.230 nan 0.000 0.434 115 Q N -0.395 119.390 119.800 -0.025 0.000 2.083 115 Q HA -0.140 4.200 4.340 -0.000 0.000 0.198 115 Q C 2.323 178.312 176.000 -0.018 0.000 0.969 115 Q CA 1.158 56.947 55.803 -0.024 0.000 0.838 115 Q CB -0.002 28.728 28.738 -0.012 0.000 0.900 115 Q HN 0.527 nan 8.270 nan 0.000 0.436 116 I N 1.019 121.589 120.570 0.000 0.000 2.163 116 I HA -0.306 3.864 4.170 -0.000 0.000 0.243 116 I C 2.485 178.614 176.117 0.021 0.000 1.085 116 I CA 1.130 62.441 61.300 0.018 0.000 1.347 116 I CB -0.432 37.593 38.000 0.040 0.000 1.044 116 I HN 0.166 nan 8.210 nan 0.000 0.408 117 A N 0.612 123.441 122.820 0.014 0.000 1.877 117 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 117 A C 2.467 180.057 177.584 0.009 0.000 1.186 117 A CA 1.970 54.031 52.037 0.040 0.000 0.620 117 A CB -0.834 18.178 19.000 0.020 0.000 0.822 117 A HN 0.455 nan 8.150 nan 0.000 0.443 118 A N -2.231 120.563 122.820 -0.044 0.000 2.067 118 A HA 0.365 4.685 4.320 -0.000 0.000 0.217 118 A C 2.025 179.599 177.584 -0.016 0.000 1.156 118 A CA 1.480 53.496 52.037 -0.034 0.000 0.683 118 A CB -0.852 18.114 19.000 -0.057 0.000 0.808 118 A HN 1.963 nan 8.150 nan 0.000 0.455 119 G N -1.724 107.069 108.800 -0.011 0.000 2.157 119 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.248 119 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.248 119 G C 0.097 174.989 174.900 -0.013 0.000 0.979 119 G CA 0.580 45.676 45.100 -0.006 0.000 0.650 119 G HN 0.601 nan 8.290 nan 0.000 0.529 120 K N 0.594 120.980 120.400 -0.022 0.000 2.525 120 K HA 0.449 4.768 4.320 -0.000 0.000 0.254 120 K C -2.723 173.854 176.600 -0.038 0.000 0.934 120 K CA -1.868 54.402 56.287 -0.028 0.000 0.802 120 K CB 3.166 35.648 32.500 -0.030 0.000 1.295 120 K HN 0.006 nan 8.250 nan 0.000 0.433 121 P HA 0.134 nan 4.420 nan 0.000 0.274 121 P C -0.112 177.143 177.300 -0.077 0.000 1.231 121 P CA -0.168 62.900 63.100 -0.055 0.000 0.790 121 P CB 0.929 32.602 31.700 -0.046 0.000 0.951 122 R N 1.081 121.511 120.500 -0.116 0.000 2.154 122 R HA -0.207 4.132 4.340 -0.000 0.000 0.248 122 R C 1.896 178.128 176.300 -0.114 0.000 1.155 122 R CA 1.900 57.910 56.100 -0.149 0.000 0.979 122 R CB -0.436 29.706 30.300 -0.264 0.000 0.869 122 R HN 0.557 nan 8.270 nan 0.000 0.452 123 E N 0.211 120.354 120.200 -0.094 0.000 2.204 123 E HA -0.163 4.187 4.350 -0.000 0.000 0.195 123 E C 0.930 177.496 176.600 -0.056 0.000 0.990 123 E CA 1.188 57.546 56.400 -0.071 0.000 0.821 123 E CB 0.095 29.761 29.700 -0.056 0.000 0.750 123 E HN 0.286 nan 8.360 nan 0.000 0.477 124 K N 0.160 120.528 120.400 -0.053 0.000 2.397 124 K HA 0.255 4.574 4.320 -0.000 0.000 0.202 124 K C -0.194 176.379 176.600 -0.044 0.000 1.022 124 K CA 0.015 56.276 56.287 -0.043 0.000 1.141 124 K CB 0.668 33.147 32.500 -0.035 0.000 0.857 124 K HN 0.100 nan 8.250 nan 0.000 0.514 125 I N 2.653 123.190 120.570 -0.054 0.000 2.354 125 I HA 0.233 4.403 4.170 -0.000 0.000 0.286 125 I C -2.583 173.501 176.117 -0.054 0.000 1.007 125 I CA -2.646 58.623 61.300 -0.053 0.000 1.167 125 I CB 1.415 39.380 38.000 -0.059 0.000 1.320 125 I HN -0.305 nan 8.210 nan 0.000 0.458 126 P HA 0.172 nan 4.420 nan 0.000 0.271 126 P C -0.499 176.769 177.300 -0.053 0.000 1.226 126 P CA 0.141 63.213 63.100 -0.047 0.000 0.765 126 P CB 0.415 32.091 31.700 -0.039 0.000 0.835 127 I N 0.490 121.024 120.570 -0.061 0.000 2.982 127 I HA 0.974 5.144 4.170 -0.000 0.000 0.312 127 I C 0.422 176.489 176.117 -0.083 0.000 1.041 127 I CA -0.838 60.422 61.300 -0.067 0.000 1.053 127 I CB 2.133 40.093 38.000 -0.067 0.000 1.248 127 I HN 0.519 nan 8.210 nan 0.000 0.471 128 G N 1.871 110.610 108.800 -0.102 0.000 2.359 128 G HA2 0.088 4.048 3.960 -0.000 0.000 0.293 128 G HA3 0.088 4.048 3.960 -0.000 0.000 0.293 128 G C -0.257 174.547 174.900 -0.160 0.000 1.300 128 G CA -0.642 44.371 45.100 -0.145 0.000 0.888 128 G HN 0.664 nan 8.290 nan 0.000 0.541 129 L N 0.274 121.373 121.223 -0.207 0.000 2.093 129 L HA 0.027 4.367 4.340 -0.000 0.000 0.208 129 L C -0.301 176.513 176.870 -0.093 0.000 1.085 129 L CA 1.635 56.375 54.840 -0.167 0.000 0.755 129 L CB -1.018 40.918 42.059 -0.206 0.000 0.904 129 L HN 0.347 nan 8.230 nan 0.000 0.435 130 P HA -0.133 nan 4.420 nan 0.000 0.216 130 P C 1.506 178.778 177.300 -0.047 0.000 1.153 130 P CA 1.628 64.703 63.100 -0.042 0.000 0.848 130 P CB 0.040 31.728 31.700 -0.021 0.000 0.787 131 A N -0.722 122.066 122.820 -0.054 0.000 1.969 131 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 131 A C 2.078 179.628 177.584 -0.056 0.000 1.169 131 A CA 1.227 53.233 52.037 -0.052 0.000 0.635 131 A CB -1.602 17.366 19.000 -0.053 0.000 0.810 131 A HN 0.148 nan 8.150 nan 0.000 0.445 132 L N 0.417 121.607 121.223 -0.056 0.000 2.056 132 L HA -0.127 4.213 4.340 -0.000 0.000 0.207 132 L C 1.867 178.702 176.870 -0.058 0.000 1.078 132 L CA 2.750 57.564 54.840 -0.043 0.000 0.749 132 L CB -0.707 41.345 42.059 -0.010 0.000 0.901 132 L HN 0.502 nan 8.230 nan 0.000 0.433 133 D N -1.655 118.709 120.400 -0.061 0.000 2.144 133 D HA -0.214 4.426 4.640 -0.000 0.000 0.199 133 D C 2.266 178.524 176.300 -0.069 0.000 0.984 133 D CA 1.311 55.269 54.000 -0.070 0.000 0.834 133 D CB -0.009 40.755 40.800 -0.060 0.000 0.955 133 D HN 0.401 nan 8.370 nan 0.000 0.465 134 S N -0.878 114.786 115.700 -0.060 0.000 2.348 134 S HA -0.143 4.327 4.470 -0.000 0.000 0.221 134 S C 2.163 176.711 174.600 -0.087 0.000 1.033 134 S CA 1.540 59.705 58.200 -0.058 0.000 1.010 134 S CB -0.731 62.442 63.200 -0.045 0.000 0.891 134 S HN 0.394 nan 8.310 nan 0.000 0.442 135 A N 1.629 124.392 122.820 -0.094 0.000 1.892 135 A HA -0.093 4.227 4.320 -0.000 0.000 0.218 135 A C 2.151 179.628 177.584 -0.179 0.000 1.188 135 A CA 1.836 53.796 52.037 -0.128 0.000 0.631 135 A CB -0.986 17.949 19.000 -0.108 0.000 0.822 135 A HN 0.652 nan 8.150 nan 0.000 0.447 136 I N -0.454 120.022 120.570 -0.158 0.000 2.208 136 I HA -0.249 3.920 4.170 -0.000 0.000 0.245 136 I C 2.714 178.703 176.117 -0.213 0.000 1.097 136 I CA 1.549 62.737 61.300 -0.188 0.000 1.363 136 I CB -0.326 37.586 38.000 -0.146 0.000 1.051 136 I HN 0.257 nan 8.210 nan 0.000 0.413 137 S N 0.163 115.756 115.700 -0.178 0.000 2.355 137 S HA -0.153 4.316 4.470 -0.000 0.000 0.222 137 S C 2.040 176.409 174.600 -0.384 0.000 1.031 137 S CA 1.920 59.998 58.200 -0.203 0.000 0.993 137 S CB -0.337 62.807 63.200 -0.093 0.000 0.859 137 S HN 0.475 nan 8.310 nan 0.000 0.453 138 T N 2.898 117.281 114.554 -0.285 0.000 2.803 138 T HA -0.009 4.341 4.350 -0.000 0.000 0.269 138 T C 1.624 176.081 174.700 -0.406 0.000 1.052 138 T CA 0.942 62.866 62.100 -0.293 0.000 1.136 138 T CB -0.389 68.399 68.868 -0.134 0.000 0.864 138 T HN 0.276 nan 8.240 nan 0.000 0.467 139 L N 0.075 121.069 121.223 -0.380 0.000 2.376 139 L HA 0.110 4.450 4.340 -0.000 0.000 0.219 139 L C 2.240 178.917 176.870 -0.322 0.000 1.133 139 L CA 0.502 55.108 54.840 -0.390 0.000 0.816 139 L CB -0.474 41.242 42.059 -0.572 0.000 0.933 139 L HN 0.253 nan 8.230 nan 0.000 0.449 140 L N -0.667 120.325 121.223 -0.386 0.000 2.217 140 L HA -0.127 4.213 4.340 -0.000 0.000 0.211 140 L C 0.343 177.135 176.870 -0.130 0.000 1.107 140 L CA 0.613 55.304 54.840 -0.248 0.000 0.783 140 L CB -0.250 41.666 42.059 -0.238 0.000 0.919 140 L HN 0.467 nan 8.230 nan 0.000 0.442 141 H N -4.046 115.022 119.070 -0.003 0.000 2.792 141 H HA 0.253 4.809 4.556 -0.000 0.000 0.298 141 H C -0.658 174.693 175.328 0.039 0.000 1.042 141 H CA -1.354 54.717 56.048 0.038 0.000 1.300 141 H CB -0.323 29.448 29.762 0.015 0.000 1.431 141 H HN -0.072 nan 8.280 nan 0.000 0.496 142 Y N 2.806 123.148 120.300 0.071 0.000 3.059 142 Y HA 0.072 4.622 4.550 -0.000 0.000 0.343 142 Y C -0.064 175.873 175.900 0.062 0.000 1.273 142 Y CA 1.173 59.288 58.100 0.026 0.000 1.572 142 Y CB 0.353 38.895 38.460 0.137 0.000 1.228 142 Y HN 0.908 nan 8.280 nan 0.000 0.610 143 D N 3.475 123.425 120.400 -0.751 0.000 2.229 143 D HA 0.019 4.659 4.640 -0.000 0.000 0.209 143 D C 0.426 176.446 176.300 -0.467 0.000 1.295 143 D CA 0.490 54.149 54.000 -0.568 0.000 0.913 143 D CB 0.464 41.151 40.800 -0.190 0.000 1.581 143 D HN 0.594 nan 8.370 nan 0.000 0.502 144 S N 0.939 116.311 115.700 -0.547 0.000 2.380 144 S HA -0.267 4.203 4.470 -0.000 0.000 0.229 144 S C 1.851 176.547 174.600 0.160 0.000 1.043 144 S CA 2.221 60.379 58.200 -0.070 0.000 1.038 144 S CB -0.643 62.556 63.200 -0.001 0.000 0.872 144 S HN 0.601 nan 8.310 nan 0.000 0.456 145 T N 0.152 114.736 114.554 0.051 0.000 2.985 145 T HA 0.406 4.756 4.350 -0.000 0.000 0.266 145 T C 1.911 176.616 174.700 0.007 0.000 1.076 145 T CA 0.648 62.782 62.100 0.057 0.000 1.135 145 T CB -0.430 68.456 68.868 0.030 0.000 0.890 145 T HN 0.518 nan 8.240 nan 0.000 0.480 146 A N 1.499 124.304 122.820 -0.025 0.000 1.970 146 A HA 0.554 4.874 4.320 -0.000 0.000 0.216 146 A C 2.667 180.228 177.584 -0.038 0.000 1.170 146 A CA 1.192 53.209 52.037 -0.033 0.000 0.645 146 A CB -1.056 17.923 19.000 -0.036 0.000 0.816 146 A HN 0.611 nan 8.150 nan 0.000 0.447 147 A N -0.025 122.784 122.820 -0.019 0.000 1.897 147 A HA 0.280 4.600 4.320 -0.000 0.000 0.215 147 A C 2.467 180.062 177.584 0.019 0.000 1.181 147 A CA 1.644 53.682 52.037 0.001 0.000 0.620 147 A CB -0.970 18.082 19.000 0.087 0.000 0.821 147 A HN 0.978 nan 8.150 nan 0.000 0.443 148 A N -0.309 122.519 122.820 0.014 0.000 1.948 148 A HA 0.030 4.350 4.320 -0.000 0.000 0.220 148 A C 2.345 179.870 177.584 -0.099 0.000 1.177 148 A CA 2.122 54.043 52.037 -0.194 0.000 0.636 148 A CB -1.293 17.505 19.000 -0.337 0.000 0.815 148 A HN 0.701 nan 8.150 nan 0.000 0.449 149 G N -0.973 107.791 108.800 -0.061 0.000 2.394 149 G HA2 0.116 4.076 3.960 -0.000 0.000 0.215 149 G HA3 0.116 4.076 3.960 -0.000 0.000 0.215 149 G C 1.683 176.554 174.900 -0.048 0.000 1.165 149 G CA 1.105 46.175 45.100 -0.050 0.000 0.784 149 G HN 0.825 nan 8.290 nan 0.000 0.535 150 A N 0.186 122.969 122.820 -0.062 0.000 2.067 150 A HA 0.223 4.543 4.320 -0.000 0.000 0.219 150 A C 2.301 179.837 177.584 -0.079 0.000 1.158 150 A CA 0.799 52.785 52.037 -0.085 0.000 0.661 150 A CB -0.234 18.687 19.000 -0.131 0.000 0.801 150 A HN 0.366 nan 8.150 nan 0.000 0.452 151 L N -1.065 120.133 121.223 -0.043 0.000 2.270 151 L HA 0.032 4.372 4.340 -0.000 0.000 0.210 151 L C 2.282 179.191 176.870 0.064 0.000 1.104 151 L CA 0.317 55.169 54.840 0.020 0.000 0.804 151 L CB -0.256 41.877 42.059 0.124 0.000 0.937 151 L HN 0.343 nan 8.230 nan 0.000 0.450 152 L N -0.894 120.355 121.223 0.044 0.000 2.141 152 L HA -0.161 4.179 4.340 -0.000 0.000 0.209 152 L C 2.352 179.248 176.870 0.044 0.000 1.094 152 L CA 0.752 55.636 54.840 0.073 0.000 0.763 152 L CB -0.186 41.878 42.059 0.009 0.000 0.908 152 L HN 0.105 nan 8.230 nan 0.000 0.437 153 V N -0.497 119.420 119.914 0.005 0.000 2.379 153 V HA -0.229 3.890 4.120 -0.000 0.000 0.243 153 V C 2.231 178.332 176.094 0.010 0.000 1.035 153 V CA 1.134 63.429 62.300 -0.010 0.000 1.035 153 V CB -0.157 31.645 31.823 -0.035 0.000 0.673 153 V HN 0.296 nan 8.190 nan 0.000 0.457 154 L N 0.018 121.244 121.223 0.005 0.000 2.046 154 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 154 L C 2.141 179.048 176.870 0.063 0.000 1.077 154 L CA 1.950 56.801 54.840 0.019 0.000 0.747 154 L CB -0.406 41.635 42.059 -0.029 0.000 0.896 154 L HN 0.214 nan 8.230 nan 0.000 0.432 155 I N -0.972 119.642 120.570 0.073 0.000 2.252 155 I HA -0.295 3.875 4.170 -0.000 0.000 0.245 155 I C 2.436 178.605 176.117 0.086 0.000 1.102 155 I CA 1.304 62.647 61.300 0.072 0.000 1.385 155 I CB -0.277 37.763 38.000 0.066 0.000 1.064 155 I HN 0.390 nan 8.210 nan 0.000 0.414 156 Q N -0.151 119.712 119.800 0.104 0.000 2.172 156 Q HA -0.145 4.195 4.340 -0.000 0.000 0.200 156 Q C 1.999 178.042 176.000 0.071 0.000 0.964 156 Q CA 1.900 57.751 55.803 0.081 0.000 0.855 156 Q CB -0.130 28.626 28.738 0.030 0.000 0.918 156 Q HN 0.591 nan 8.270 nan 0.000 0.444 157 T N -3.123 111.480 114.554 0.083 0.000 3.129 157 T HA 0.048 4.398 4.350 -0.000 0.000 0.251 157 T C 1.432 176.286 174.700 0.257 0.000 1.117 157 T CA 0.892 63.071 62.100 0.132 0.000 1.034 157 T CB 0.181 69.087 68.868 0.064 0.000 0.968 157 T HN 0.354 nan 8.240 nan 0.000 0.526 158 T N -1.704 112.964 114.554 0.191 0.000 3.409 158 T HA 0.552 4.902 4.350 -0.000 0.000 0.242 158 T C 2.213 176.946 174.700 0.054 0.000 1.000 158 T CA 0.510 62.732 62.100 0.204 0.000 1.180 158 T CB -0.658 68.376 68.868 0.277 0.000 1.210 158 T HN 0.202 nan 8.240 nan 0.000 0.373 159 A N 2.310 125.145 122.820 0.025 0.000 1.849 159 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 159 A C 2.302 179.821 177.584 -0.109 0.000 1.202 159 A CA 1.967 53.963 52.037 -0.067 0.000 0.629 159 A CB -1.000 17.938 19.000 -0.103 0.000 0.834 159 A HN 0.587 nan 8.150 nan 0.000 0.447 160 E N -0.084 120.089 120.200 -0.044 0.000 2.204 160 E HA -0.133 4.217 4.350 -0.000 0.000 0.195 160 E C 2.248 178.888 176.600 0.066 0.000 0.990 160 E CA 1.125 57.535 56.400 0.017 0.000 0.821 160 E CB -0.583 29.167 29.700 0.083 0.000 0.750 160 E HN 0.601 nan 8.360 nan 0.000 0.477 161 A N 1.664 124.510 122.820 0.043 0.000 1.855 161 A HA -0.040 4.280 4.320 -0.000 0.000 0.215 161 A C 2.473 180.038 177.584 -0.031 0.000 1.191 161 A CA 1.928 53.993 52.037 0.047 0.000 0.613 161 A CB -0.648 18.413 19.000 0.100 0.000 0.829 161 A HN 0.274 nan 8.150 nan 0.000 0.442 162 A N -0.145 122.611 122.820 -0.105 0.000 1.940 162 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 162 A C 2.240 179.727 177.584 -0.162 0.000 1.176 162 A CA 1.623 53.562 52.037 -0.162 0.000 0.631 162 A CB -0.464 18.421 19.000 -0.191 0.000 0.814 162 A HN 0.580 nan 8.150 nan 0.000 0.446 163 R N -2.041 118.335 120.500 -0.207 0.000 2.075 163 R HA 0.034 4.374 4.340 -0.000 0.000 0.232 163 R C -0.520 175.513 176.300 -0.445 0.000 1.126 163 R CA 0.777 56.640 56.100 -0.394 0.000 0.963 163 R CB -0.131 29.762 30.300 -0.678 0.000 0.858 163 R HN 0.488 nan 8.270 nan 0.000 0.435 164 F N 0.180 120.116 119.950 -0.024 0.000 2.460 164 F HA 0.256 4.783 4.527 -0.000 0.000 0.341 164 F C 0.965 176.795 175.800 0.050 0.000 1.130 164 F CA -0.973 57.060 58.000 0.055 0.000 0.962 164 F CB 1.831 40.897 39.000 0.109 0.000 1.171 164 F HN -0.355 nan 8.300 nan 0.000 0.436 165 K N 2.127 122.651 120.400 0.208 0.000 2.113 165 K HA -0.262 4.058 4.320 -0.000 0.000 0.208 165 K C 1.914 178.623 176.600 0.182 0.000 1.047 165 K CA 1.760 58.129 56.287 0.137 0.000 0.928 165 K CB -0.545 32.024 32.500 0.115 0.000 0.716 165 K HN 0.677 nan 8.250 nan 0.000 0.446 166 Y N 0.710 121.091 120.300 0.135 0.000 2.128 166 Y HA -0.155 4.395 4.550 -0.000 0.000 0.284 166 Y C 1.625 177.570 175.900 0.075 0.000 1.154 166 Y CA 1.881 60.035 58.100 0.090 0.000 1.149 166 Y CB -0.242 38.263 38.460 0.074 0.000 0.976 166 Y HN 0.048 nan 8.280 nan 0.000 0.505 167 I N 0.383 120.930 120.570 -0.038 0.000 2.614 167 I HA -0.231 3.939 4.170 -0.000 0.000 0.258 167 I C 2.396 178.479 176.117 -0.056 0.000 1.189 167 I CA 1.640 62.857 61.300 -0.138 0.000 1.462 167 I CB -0.450 37.560 38.000 0.016 0.000 1.092 167 I HN 0.378 nan 8.210 nan 0.000 0.442 168 E N 1.028 121.237 120.200 0.014 0.000 2.208 168 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 168 E C 2.055 178.704 176.600 0.082 0.000 0.988 168 E CA 0.897 57.341 56.400 0.072 0.000 0.828 168 E CB 0.149 29.845 29.700 -0.006 0.000 0.763 168 E HN 0.568 nan 8.360 nan 0.000 0.478 169 Q N -0.263 119.521 119.800 -0.026 0.000 2.096 169 Q HA -0.102 4.237 4.340 -0.000 0.000 0.197 169 Q C 2.317 178.254 176.000 -0.104 0.000 0.964 169 Q CA 0.780 56.559 55.803 -0.041 0.000 0.838 169 Q CB 0.051 28.766 28.738 -0.038 0.000 0.906 169 Q HN 0.252 nan 8.270 nan 0.000 0.444 170 Q N 0.342 119.997 119.800 -0.243 0.000 2.152 170 Q HA -0.180 4.160 4.340 -0.000 0.000 0.206 170 Q C 2.080 177.993 176.000 -0.144 0.000 0.985 170 Q CA 1.125 56.782 55.803 -0.243 0.000 0.863 170 Q CB -0.074 28.450 28.738 -0.357 0.000 0.904 170 Q HN 0.405 nan 8.270 nan 0.000 0.422 171 I N 0.593 121.100 120.570 -0.104 0.000 2.333 171 I HA -0.183 3.987 4.170 -0.000 0.000 0.246 171 I C 2.251 178.246 176.117 -0.204 0.000 1.106 171 I CA 1.053 62.258 61.300 -0.157 0.000 1.411 171 I CB -1.164 36.734 38.000 -0.170 0.000 1.082 171 I HN 0.246 nan 8.210 nan 0.000 0.420 172 Q N 0.599 120.357 119.800 -0.070 0.000 2.181 172 Q HA -0.212 4.128 4.340 -0.000 0.000 0.205 172 Q C 2.023 177.964 176.000 -0.099 0.000 0.980 172 Q CA 1.395 57.166 55.803 -0.053 0.000 0.862 172 Q CB -0.056 28.727 28.738 0.076 0.000 0.905 172 Q HN 0.573 nan 8.270 nan 0.000 0.429 173 E N 0.509 120.662 120.200 -0.078 0.000 2.072 173 E HA -0.102 4.248 4.350 -0.000 0.000 0.190 173 E C 1.106 177.657 176.600 -0.082 0.000 0.982 173 E CA 0.551 56.916 56.400 -0.058 0.000 0.803 173 E CB 0.107 29.782 29.700 -0.042 0.000 0.755 173 E HN 0.179 nan 8.360 nan 0.000 0.453 174 R N 0.513 120.943 120.500 -0.116 0.000 2.541 174 R HA 0.173 4.513 4.340 -0.000 0.000 0.245 174 R C 1.290 177.477 176.300 -0.188 0.000 1.154 174 R CA 0.091 56.120 56.100 -0.118 0.000 1.179 174 R CB 0.210 30.442 30.300 -0.114 0.000 1.189 174 R HN 0.062 nan 8.270 nan 0.000 0.526 175 A N -0.181 122.466 122.820 -0.289 0.000 2.168 175 A HA -0.097 4.222 4.320 -0.000 0.000 0.215 175 A C 0.643 177.833 177.584 -0.655 0.000 1.152 175 A CA 0.984 52.707 52.037 -0.525 0.000 0.716 175 A CB 0.001 18.582 19.000 -0.699 0.000 0.794 175 A HN 0.384 nan 8.150 nan 0.000 0.465 176 Y N -1.851 118.428 120.300 -0.035 0.000 2.610 176 Y HA 0.378 4.928 4.550 -0.000 0.000 0.254 176 Y C 0.447 176.330 175.900 -0.029 0.000 1.110 176 Y CA -0.421 57.663 58.100 -0.027 0.000 1.238 176 Y CB 0.563 39.013 38.460 -0.016 0.000 1.322 176 Y HN 0.290 nan 8.280 nan 0.000 0.547 177 R N 0.679 121.212 120.500 0.056 0.000 2.522 177 R HA 0.304 4.644 4.340 -0.000 0.000 0.273 177 R C -1.782 174.506 176.300 -0.019 0.000 1.133 177 R CA -0.453 55.663 56.100 0.026 0.000 0.969 177 R CB 1.126 31.448 30.300 0.037 0.000 1.235 177 R HN -0.121 nan 8.270 nan 0.000 0.433 178 D N 2.083 122.468 120.400 -0.025 0.000 2.383 178 D HA 0.307 4.947 4.640 -0.000 0.000 0.248 178 D C -0.466 175.813 176.300 -0.036 0.000 1.170 178 D CA 0.196 54.171 54.000 -0.042 0.000 0.977 178 D CB 1.019 41.795 40.800 -0.039 0.000 1.120 178 D HN 0.473 nan 8.370 nan 0.000 0.481 179 E N -0.101 120.073 120.200 -0.043 0.000 2.472 179 E HA 0.157 4.506 4.350 -0.000 0.000 0.290 179 E C -0.960 175.613 176.600 -0.045 0.000 1.059 179 E CA -0.578 55.800 56.400 -0.038 0.000 0.861 179 E CB 1.736 31.416 29.700 -0.033 0.000 1.213 179 E HN 0.216 nan 8.360 nan 0.000 0.425 180 V N 1.046 120.935 119.914 -0.041 0.000 3.032 180 V HA 0.285 4.404 4.120 -0.000 0.000 0.307 180 V C -2.107 173.957 176.094 -0.050 0.000 1.097 180 V CA -0.791 61.480 62.300 -0.047 0.000 1.191 180 V CB -0.161 31.638 31.823 -0.041 0.000 0.964 180 V HN 0.507 nan 8.190 nan 0.000 0.494 181 P HA 0.162 nan 4.420 nan 0.000 0.271 181 P C -0.091 177.186 177.300 -0.039 0.000 1.218 181 P CA 0.014 63.077 63.100 -0.061 0.000 0.780 181 P CB 0.813 32.464 31.700 -0.081 0.000 0.901 182 S N 2.185 117.875 115.700 -0.017 0.000 2.576 182 S HA 0.106 4.576 4.470 -0.000 0.000 0.276 182 S C 1.756 176.364 174.600 0.014 0.000 1.339 182 S CA -0.715 57.495 58.200 0.017 0.000 1.039 182 S CB 0.034 63.279 63.200 0.075 0.000 0.902 182 S HN 0.464 nan 8.310 nan 0.000 0.516 183 L N 0.330 121.556 121.223 0.004 0.000 2.189 183 L HA -0.048 4.292 4.340 -0.000 0.000 0.214 183 L C 2.547 179.414 176.870 -0.005 0.000 1.097 183 L CA 1.517 56.351 54.840 -0.010 0.000 0.764 183 L CB -1.452 40.600 42.059 -0.012 0.000 0.900 183 L HN 0.764 nan 8.230 nan 0.000 0.436 184 A N 0.870 123.704 122.820 0.024 0.000 1.877 184 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 184 A C 2.381 179.994 177.584 0.049 0.000 1.186 184 A CA 2.388 54.432 52.037 0.012 0.000 0.620 184 A CB -1.174 17.835 19.000 0.015 0.000 0.822 184 A HN 0.478 nan 8.150 nan 0.000 0.443 185 T N 0.633 115.267 114.554 0.134 0.000 2.720 185 T HA -0.136 4.214 4.350 -0.000 0.000 0.268 185 T C 1.785 176.454 174.700 -0.053 0.000 1.037 185 T CA 1.556 63.696 62.100 0.067 0.000 1.144 185 T CB -0.312 68.560 68.868 0.007 0.000 0.864 185 T HN 0.322 nan 8.240 nan 0.000 0.444 186 I N 1.467 122.001 120.570 -0.060 0.000 2.202 186 I HA -0.080 4.090 4.170 -0.000 0.000 0.242 186 I C 2.646 178.719 176.117 -0.074 0.000 1.091 186 I CA 1.129 62.374 61.300 -0.091 0.000 1.368 186 I CB -1.546 36.400 38.000 -0.090 0.000 1.058 186 I HN 0.180 nan 8.210 nan 0.000 0.410 187 S N 1.178 116.843 115.700 -0.059 0.000 2.387 187 S HA -0.176 4.294 4.470 -0.000 0.000 0.230 187 S C 2.003 176.557 174.600 -0.076 0.000 1.035 187 S CA 1.209 59.381 58.200 -0.047 0.000 1.014 187 S CB -0.385 62.791 63.200 -0.041 0.000 0.836 187 S HN 0.224 nan 8.310 nan 0.000 0.466 188 L N 1.699 122.817 121.223 -0.174 0.000 1.994 188 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 188 L C 2.337 179.010 176.870 -0.327 0.000 1.071 188 L CA 1.728 56.320 54.840 -0.414 0.000 0.745 188 L CB -0.924 40.689 42.059 -0.743 0.000 0.892 188 L HN 0.311 nan 8.230 nan 0.000 0.431 189 E N -0.777 119.312 120.200 -0.186 0.000 2.118 189 E HA -0.234 4.116 4.350 -0.000 0.000 0.195 189 E C 1.469 178.182 176.600 0.188 0.000 0.992 189 E CA 1.251 57.688 56.400 0.062 0.000 0.804 189 E CB -0.228 29.516 29.700 0.074 0.000 0.741 189 E HN 0.438 nan 8.360 nan 0.000 0.458 190 N N -0.293 118.470 118.700 0.106 0.000 2.521 190 N HA 0.014 4.754 4.740 -0.000 0.000 0.188 190 N C 0.639 176.243 175.510 0.156 0.000 1.146 190 N CA 0.422 53.555 53.050 0.137 0.000 0.893 190 N CB 0.488 39.018 38.487 0.072 0.000 0.975 190 N HN -0.069 nan 8.380 nan 0.000 0.451 191 S N -1.479 114.333 115.700 0.188 0.000 2.578 191 S HA 0.054 4.524 4.470 -0.000 0.000 0.228 191 S C 1.128 175.941 174.600 0.354 0.000 1.022 191 S CA -0.729 57.598 58.200 0.212 0.000 0.967 191 S CB 0.295 63.590 63.200 0.157 0.000 0.914 191 S HN 0.427 nan 8.310 nan 0.000 0.515 192 W N 3.390 124.870 121.300 0.299 0.000 2.290 192 W HA -0.242 4.418 4.660 -0.000 0.000 0.318 192 W C 2.089 178.700 176.519 0.154 0.000 1.248 192 W CA 1.812 59.353 57.345 0.326 0.000 1.263 192 W CB -0.707 28.948 29.460 0.325 0.000 1.147 192 W HN 0.231 nan 8.180 nan 0.000 0.494 193 S N -0.308 115.473 115.700 0.135 0.000 2.345 193 S HA -0.095 4.375 4.470 -0.000 0.000 0.220 193 S C 2.061 176.598 174.600 -0.106 0.000 1.031 193 S CA 1.485 59.633 58.200 -0.087 0.000 0.996 193 S CB -1.313 61.897 63.200 0.016 0.000 0.882 193 S HN 0.463 nan 8.310 nan 0.000 0.445 194 G N 2.032 110.821 108.800 -0.018 0.000 2.459 194 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.217 194 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.217 194 G C 1.377 176.205 174.900 -0.121 0.000 1.183 194 G CA 0.826 45.893 45.100 -0.055 0.000 0.776 194 G HN 0.397 nan 8.290 nan 0.000 0.552 195 L N 0.567 121.766 121.223 -0.040 0.000 1.989 195 L HA -0.150 4.190 4.340 -0.000 0.000 0.211 195 L C 3.288 180.057 176.870 -0.168 0.000 1.071 195 L CA 1.551 56.360 54.840 -0.051 0.000 0.749 195 L CB -0.564 41.590 42.059 0.158 0.000 0.890 195 L HN 0.209 nan 8.230 nan 0.000 0.431 196 S N -0.455 115.118 115.700 -0.212 0.000 2.365 196 S HA -0.297 4.173 4.470 -0.000 0.000 0.225 196 S C 1.949 176.399 174.600 -0.250 0.000 1.039 196 S CA 1.881 59.907 58.200 -0.289 0.000 1.033 196 S CB -0.300 62.583 63.200 -0.529 0.000 0.887 196 S HN 0.330 nan 8.310 nan 0.000 0.447 197 K N 0.661 120.909 120.400 -0.253 0.000 2.026 197 K HA -0.139 4.181 4.320 -0.000 0.000 0.208 197 K C 2.228 178.676 176.600 -0.254 0.000 1.048 197 K CA 1.231 57.387 56.287 -0.217 0.000 0.929 197 K CB -0.129 32.260 32.500 -0.184 0.000 0.713 197 K HN 0.212 nan 8.250 nan 0.000 0.439 198 Q N 0.547 120.102 119.800 -0.408 0.000 2.124 198 Q HA -0.111 4.229 4.340 -0.000 0.000 0.202 198 Q C 2.189 177.799 176.000 -0.650 0.000 0.977 198 Q CA 1.270 56.636 55.803 -0.728 0.000 0.850 198 Q CB -0.151 27.745 28.738 -1.403 0.000 0.901 198 Q HN 0.468 nan 8.270 nan 0.000 0.429 199 I N 0.522 120.873 120.570 -0.366 0.000 2.394 199 I HA -0.273 3.897 4.170 -0.000 0.000 0.251 199 I C 2.306 178.504 176.117 0.135 0.000 1.136 199 I CA 1.014 62.398 61.300 0.140 0.000 1.425 199 I CB -0.116 37.986 38.000 0.169 0.000 1.079 199 I HN 0.230 nan 8.210 nan 0.000 0.425 200 Q N 0.318 120.097 119.800 -0.034 0.000 2.096 200 Q HA -0.032 4.308 4.340 -0.000 0.000 0.197 200 Q C 2.311 178.296 176.000 -0.025 0.000 0.964 200 Q CA 1.037 56.810 55.803 -0.051 0.000 0.838 200 Q CB 0.058 28.736 28.738 -0.099 0.000 0.906 200 Q HN 0.500 nan 8.270 nan 0.000 0.444 201 L N 0.182 121.381 121.223 -0.041 0.000 2.362 201 L HA -0.066 4.274 4.340 -0.000 0.000 0.219 201 L C 2.227 179.143 176.870 0.077 0.000 1.134 201 L CA 0.487 55.322 54.840 -0.009 0.000 0.807 201 L CB -0.454 41.578 42.059 -0.045 0.000 0.927 201 L HN 0.207 nan 8.230 nan 0.000 0.447 202 A N -0.541 122.385 122.820 0.177 0.000 1.968 202 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 202 A C 1.550 179.300 177.584 0.278 0.000 1.169 202 A CA 0.300 52.521 52.037 0.306 0.000 0.638 202 A CB -0.304 19.006 19.000 0.517 0.000 0.812 202 A HN 0.401 nan 8.150 nan 0.000 0.446 203 Q N -0.156 119.757 119.800 0.189 0.000 2.337 203 Q HA 0.373 4.713 4.340 -0.000 0.000 0.255 203 Q C 0.678 176.700 176.000 0.036 0.000 1.205 203 Q CA 0.647 56.471 55.803 0.037 0.000 0.902 203 Q CB -0.510 28.114 28.738 -0.191 0.000 1.433 203 Q HN 0.722 nan 8.270 nan 0.000 0.471 204 G N 3.755 112.598 108.800 0.072 0.000 2.227 204 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.168 204 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.168 204 G C 0.124 175.058 174.900 0.057 0.000 1.006 204 G CA -0.016 45.111 45.100 0.045 0.000 0.684 204 G HN 0.675 nan 8.290 nan 0.000 0.489 205 N N 0.530 119.282 118.700 0.087 0.000 2.466 205 N HA 0.135 4.874 4.740 -0.000 0.000 0.272 205 N C 0.546 176.104 175.510 0.080 0.000 1.455 205 N CA 0.056 53.152 53.050 0.077 0.000 0.875 205 N CB -0.128 38.409 38.487 0.084 0.000 1.372 205 N HN 0.095 nan 8.380 nan 0.000 0.492 206 N N 0.723 119.474 118.700 0.086 0.000 2.758 206 N HA -0.158 4.582 4.740 -0.000 0.000 0.248 206 N C 0.733 176.270 175.510 0.046 0.000 1.076 206 N CA 1.267 54.355 53.050 0.064 0.000 0.696 206 N CB -1.674 36.831 38.487 0.030 0.000 0.979 206 N HN 0.682 nan 8.380 nan 0.000 0.550 207 G N -0.922 107.944 108.800 0.111 0.000 2.180 207 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.263 207 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.263 207 G C 0.261 175.144 174.900 -0.028 0.000 0.989 207 G CA 0.759 45.856 45.100 -0.005 0.000 0.692 207 G HN 0.595 nan 8.290 nan 0.000 0.526 208 I N 0.541 121.144 120.570 0.053 0.000 2.499 208 I HA 0.461 4.631 4.170 -0.000 0.000 0.296 208 I C 0.339 176.616 176.117 0.267 0.000 0.992 208 I CA -1.045 60.284 61.300 0.048 0.000 1.297 208 I CB 0.749 38.771 38.000 0.037 0.000 1.410 208 I HN -0.164 nan 8.210 nan 0.000 0.507 209 F N 4.728 124.683 119.950 0.008 0.000 2.396 209 F HA 0.349 4.876 4.527 -0.000 0.000 0.343 209 F C 1.493 177.299 175.800 0.010 0.000 1.104 209 F CA -0.881 57.127 58.000 0.013 0.000 1.161 209 F CB 0.841 39.847 39.000 0.009 0.000 1.146 209 F HN 0.419 nan 8.300 nan 0.000 0.522 210 R N 0.805 121.396 120.500 0.151 0.000 2.096 210 R HA -0.052 4.287 4.340 -0.000 0.000 0.235 210 R C 0.311 176.656 176.300 0.075 0.000 1.127 210 R CA 0.980 57.127 56.100 0.078 0.000 0.968 210 R CB -0.961 29.355 30.300 0.027 0.000 0.861 210 R HN 0.645 nan 8.270 nan 0.000 0.440 211 T N -1.022 113.579 114.554 0.078 0.000 2.933 211 T HA 0.476 4.826 4.350 -0.000 0.000 0.305 211 T C -2.982 171.793 174.700 0.124 0.000 1.092 211 T CA -2.191 59.953 62.100 0.073 0.000 1.008 211 T CB 2.992 71.876 68.868 0.027 0.000 1.102 211 T HN -0.222 nan 8.240 nan 0.000 0.469 212 P HA 0.395 nan 4.420 nan 0.000 0.271 212 P C -0.726 176.650 177.300 0.128 0.000 1.218 212 P CA -0.653 62.548 63.100 0.168 0.000 0.780 212 P CB 0.441 32.201 31.700 0.099 0.000 0.901 213 I N 3.030 123.697 120.570 0.162 0.000 2.389 213 I HA 0.175 4.345 4.170 -0.000 0.000 0.288 213 I C 0.175 176.345 176.117 0.088 0.000 0.999 213 I CA -0.833 60.534 61.300 0.112 0.000 1.129 213 I CB 1.479 39.559 38.000 0.133 0.000 1.288 213 I HN 0.123 nan 8.210 nan 0.000 0.444 214 V N 6.800 126.747 119.914 0.056 0.000 2.607 214 V HA 0.680 4.800 4.120 -0.000 0.000 0.289 214 V C -0.165 175.944 176.094 0.026 0.000 1.053 214 V CA -0.146 62.176 62.300 0.036 0.000 0.996 214 V CB 1.711 33.548 31.823 0.024 0.000 0.995 214 V HN 0.656 nan 8.190 nan 0.000 0.476 215 L N 3.087 124.316 121.223 0.009 0.000 2.532 215 L HA 0.599 4.939 4.340 -0.000 0.000 0.245 215 L C 0.419 177.275 176.870 -0.024 0.000 1.319 215 L CA -0.706 54.127 54.840 -0.011 0.000 1.365 215 L CB 1.456 43.503 42.059 -0.020 0.000 1.736 215 L HN 0.436 nan 8.230 nan 0.000 0.517 216 V N -1.336 118.551 119.914 -0.045 0.000 3.392 216 V HA 0.086 4.206 4.120 -0.000 0.000 0.285 216 V C 0.301 176.356 176.094 -0.065 0.000 1.582 216 V CA 0.758 63.031 62.300 -0.045 0.000 1.034 216 V CB 1.021 32.822 31.823 -0.036 0.000 0.846 216 V HN 0.905 nan 8.190 nan 0.000 0.431 217 D N 0.652 120.991 120.400 -0.101 0.000 4.018 217 D HA -0.323 4.317 4.640 -0.000 0.000 0.207 217 D C 1.102 177.286 176.300 -0.193 0.000 1.219 217 D CA 2.508 56.424 54.000 -0.140 0.000 2.366 217 D CB -0.758 39.989 40.800 -0.089 0.000 1.202 217 D HN 0.490 nan 8.370 nan 0.000 0.414 218 N N -1.880 116.757 118.700 -0.104 0.000 2.466 218 N HA -0.125 4.615 4.740 -0.000 0.000 0.222 218 N C 0.699 176.200 175.510 -0.015 0.000 1.658 218 N CA 1.700 54.721 53.050 -0.048 0.000 3.285 218 N CB -1.074 37.386 38.487 -0.046 0.000 1.509 218 N HN 0.348 nan 8.380 nan 0.000 1.131 219 K N 0.854 121.237 120.400 -0.029 0.000 2.103 219 K HA -0.003 4.317 4.320 -0.000 0.000 0.207 219 K C 0.992 177.586 176.600 -0.010 0.000 1.048 219 K CA 2.158 58.435 56.287 -0.016 0.000 0.930 219 K CB -0.407 32.080 32.500 -0.022 0.000 0.716 219 K HN 0.400 nan 8.250 nan 0.000 0.444 220 G N 0.143 108.934 108.800 -0.015 0.000 2.200 220 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.145 220 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.145 220 G C -0.529 174.363 174.900 -0.013 0.000 1.021 220 G CA -0.173 44.920 45.100 -0.011 0.000 0.720 220 G HN 0.420 nan 8.290 nan 0.000 0.494 221 N N -0.410 118.280 118.700 -0.017 0.000 2.610 221 N HA 0.414 5.153 4.740 -0.000 0.000 0.264 221 N C -0.234 175.265 175.510 -0.018 0.000 1.348 221 N CA -0.940 52.100 53.050 -0.015 0.000 0.819 221 N CB 1.631 40.111 38.487 -0.012 0.000 1.521 221 N HN 0.087 nan 8.380 nan 0.000 0.497 222 R N 1.488 121.980 120.500 -0.013 0.000 2.474 222 R HA -0.036 4.303 4.340 -0.000 0.000 0.275 222 R C -1.229 175.063 176.300 -0.014 0.000 0.945 222 R CA 0.764 56.857 56.100 -0.011 0.000 1.115 222 R CB -0.265 30.032 30.300 -0.006 0.000 0.874 222 R HN 0.286 nan 8.270 nan 0.000 0.421 223 V N 4.020 123.927 119.914 -0.012 0.000 3.007 223 V HA 0.345 4.465 4.120 -0.000 0.000 0.311 223 V C -0.631 175.464 176.094 0.001 0.000 1.120 223 V CA -0.750 61.543 62.300 -0.013 0.000 0.980 223 V CB 2.241 34.050 31.823 -0.024 0.000 1.033 223 V HN 0.758 nan 8.190 nan 0.000 0.429 224 Q N 2.638 122.440 119.800 0.002 0.000 2.275 224 Q HA 0.512 4.852 4.340 -0.000 0.000 0.266 224 Q C -1.789 174.220 176.000 0.014 0.000 1.002 224 Q CA -0.635 55.179 55.803 0.018 0.000 0.761 224 Q CB 1.772 30.519 28.738 0.015 0.000 1.255 224 Q HN 0.630 nan 8.270 nan 0.000 0.446 225 I N 3.654 124.253 120.570 0.048 0.000 2.325 225 I HA 0.197 4.367 4.170 -0.000 0.000 0.291 225 I C 0.707 176.829 176.117 0.008 0.000 1.019 225 I CA -0.027 61.288 61.300 0.025 0.000 1.302 225 I CB 0.939 39.013 38.000 0.123 0.000 1.401 225 I HN 0.712 nan 8.210 nan 0.000 0.485 226 T N 4.482 118.945 114.554 -0.152 0.000 2.985 226 T HA 0.152 4.502 4.350 -0.000 0.000 0.254 226 T C 0.244 174.662 174.700 -0.470 0.000 1.021 226 T CA -0.071 61.924 62.100 -0.174 0.000 0.957 226 T CB 0.034 68.847 68.868 -0.092 0.000 1.047 226 T HN 0.771 nan 8.240 nan 0.000 0.511 227 N N -0.696 117.549 118.700 -0.758 0.000 3.127 227 N HA 0.176 4.915 4.740 -0.000 0.000 0.239 227 N C 0.415 175.457 175.510 -0.779 0.000 1.407 227 N CA -0.501 52.031 53.050 -0.863 0.000 0.891 227 N CB 0.858 39.106 38.487 -0.398 0.000 1.447 227 N HN -0.096 nan 8.380 nan 0.000 0.507 228 V N -2.606 116.952 119.914 -0.594 0.000 3.330 228 V HA -0.109 4.011 4.120 -0.000 0.000 0.273 228 V C 1.278 177.194 176.094 -0.296 0.000 1.179 228 V CA 2.000 64.066 62.300 -0.391 0.000 1.174 228 V CB -1.988 29.517 31.823 -0.530 0.000 0.794 228 V HN 0.908 nan 8.190 nan 0.000 0.527 229 T N -3.309 111.084 114.554 -0.268 0.000 3.054 229 T HA 0.069 4.419 4.350 -0.000 0.000 0.259 229 T C 1.202 175.821 174.700 -0.135 0.000 1.092 229 T CA 0.800 62.792 62.100 -0.180 0.000 1.121 229 T CB -0.261 68.515 68.868 -0.154 0.000 0.912 229 T HN 0.537 nan 8.240 nan 0.000 0.489 230 S N 1.103 116.710 115.700 -0.154 0.000 2.550 230 S HA 0.058 4.528 4.470 -0.000 0.000 0.285 230 S C 1.220 175.787 174.600 -0.054 0.000 1.326 230 S CA -0.389 57.750 58.200 -0.102 0.000 1.037 230 S CB 0.542 63.675 63.200 -0.111 0.000 0.838 230 S HN 0.379 nan 8.310 nan 0.000 0.519 231 K N 2.943 123.322 120.400 -0.036 0.000 2.074 231 K HA -0.094 4.226 4.320 -0.000 0.000 0.209 231 K C 1.927 178.537 176.600 0.018 0.000 1.048 231 K CA 1.616 57.894 56.287 -0.014 0.000 0.926 231 K CB -0.870 31.616 32.500 -0.024 0.000 0.713 231 K HN 0.444 nan 8.250 nan 0.000 0.444 232 V N 0.441 120.374 119.914 0.033 0.000 2.252 232 V HA -0.271 3.849 4.120 -0.000 0.000 0.249 232 V C 2.177 178.346 176.094 0.124 0.000 1.056 232 V CA 1.844 64.205 62.300 0.101 0.000 1.022 232 V CB -0.558 31.342 31.823 0.128 0.000 0.641 232 V HN 0.068 nan 8.190 nan 0.000 0.445 233 V N 0.733 120.700 119.914 0.090 0.000 2.221 233 V HA -0.241 3.879 4.120 -0.000 0.000 0.242 233 V C 2.836 178.959 176.094 0.048 0.000 1.041 233 V CA 2.569 64.921 62.300 0.087 0.000 0.995 233 V CB -1.488 30.366 31.823 0.053 0.000 0.635 233 V HN 0.788 nan 8.190 nan 0.000 0.448 234 T N -0.285 114.273 114.554 0.007 0.000 2.737 234 T HA -0.147 4.203 4.350 -0.000 0.000 0.269 234 T C 1.010 175.722 174.700 0.019 0.000 1.040 234 T CA 1.682 63.782 62.100 -0.000 0.000 1.142 234 T CB -0.427 68.427 68.868 -0.024 0.000 0.861 234 T HN 0.614 nan 8.240 nan 0.000 0.456 235 S N 0.254 115.974 115.700 0.034 0.000 2.472 235 S HA 0.562 5.032 4.470 -0.000 0.000 0.191 235 S C -0.044 174.604 174.600 0.081 0.000 1.244 235 S CA -0.893 57.335 58.200 0.046 0.000 1.227 235 S CB 0.441 63.661 63.200 0.033 0.000 1.381 235 S HN 0.371 nan 8.310 nan 0.000 0.394 236 N N 1.573 120.337 118.700 0.107 0.000 2.731 236 N HA 0.196 4.936 4.740 -0.000 0.000 0.362 236 N C -0.475 175.140 175.510 0.174 0.000 0.685 236 N CA -0.189 52.973 53.050 0.187 0.000 1.685 236 N CB -0.317 38.311 38.487 0.236 0.000 1.054 236 N HN 0.505 nan 8.380 nan 0.000 1.731 237 I N 3.190 123.855 120.570 0.157 0.000 2.742 237 I HA -0.049 4.121 4.170 -0.000 0.000 0.287 237 I C 0.688 176.753 176.117 -0.088 0.000 1.186 237 I CA 0.467 61.709 61.300 -0.097 0.000 1.417 237 I CB 0.544 38.527 38.000 -0.028 0.000 1.377 237 I HN 0.333 nan 8.210 nan 0.000 0.556 238 Q N 7.048 126.755 119.800 -0.156 0.000 2.378 238 Q HA 0.328 4.668 4.340 -0.000 0.000 0.216 238 Q C -0.588 175.351 176.000 -0.101 0.000 0.892 238 Q CA 0.489 56.228 55.803 -0.106 0.000 0.931 238 Q CB 0.814 29.490 28.738 -0.103 0.000 1.086 238 Q HN 0.607 nan 8.270 nan 0.000 0.528 239 L N 0.915 122.109 121.223 -0.049 0.000 2.431 239 L HA 0.514 4.854 4.340 -0.000 0.000 0.266 239 L C -0.927 176.057 176.870 0.191 0.000 0.978 239 L CA -0.567 54.311 54.840 0.063 0.000 0.822 239 L CB 2.232 44.375 42.059 0.139 0.000 1.310 239 L HN -0.128 nan 8.230 nan 0.000 0.409 240 L N 3.365 124.601 121.223 0.021 0.000 2.341 240 L HA 0.465 4.805 4.340 -0.000 0.000 0.278 240 L C -0.594 176.110 176.870 -0.277 0.000 1.005 240 L CA -0.824 53.912 54.840 -0.173 0.000 0.818 240 L CB 2.230 44.197 42.059 -0.154 0.000 1.259 240 L HN 0.385 nan 8.230 nan 0.000 0.418 241 L N 3.513 124.310 121.223 -0.711 0.000 2.361 241 L HA 0.188 4.528 4.340 -0.000 0.000 0.278 241 L C 0.359 177.013 176.870 -0.360 0.000 1.113 241 L CA 0.336 54.776 54.840 -0.666 0.000 0.849 241 L CB 0.508 41.884 42.059 -1.139 0.000 1.155 241 L HN 0.522 nan 8.230 nan 0.000 0.452 242 N N 2.077 120.652 118.700 -0.208 0.000 2.411 242 N HA -0.076 4.663 4.740 -0.000 0.000 0.265 242 N C 1.162 176.578 175.510 -0.156 0.000 1.266 242 N CA 0.716 53.676 53.050 -0.148 0.000 0.889 242 N CB 0.700 39.131 38.487 -0.093 0.000 1.069 242 N HN 0.854 nan 8.380 nan 0.000 0.476 243 T N 1.410 115.876 114.554 -0.147 0.000 2.848 243 T HA -0.227 4.123 4.350 -0.000 0.000 0.269 243 T C 1.682 176.320 174.700 -0.103 0.000 1.081 243 T CA 0.903 62.925 62.100 -0.131 0.000 1.125 243 T CB -0.133 68.668 68.868 -0.112 0.000 0.848 243 T HN 0.479 nan 8.240 nan 0.000 0.503 244 R N 2.179 122.625 120.500 -0.090 0.000 2.096 244 R HA 0.026 4.366 4.340 -0.000 0.000 0.235 244 R C 1.091 177.348 176.300 -0.073 0.000 1.127 244 R CA 1.089 57.146 56.100 -0.071 0.000 0.968 244 R CB -1.082 29.181 30.300 -0.062 0.000 0.861 244 R HN 0.655 nan 8.270 nan 0.000 0.440 245 N N 0.571 119.217 118.700 -0.090 0.000 2.623 245 N HA 0.214 4.953 4.740 -0.000 0.000 0.263 245 N C -0.251 175.202 175.510 -0.094 0.000 1.218 245 N CA -0.065 52.930 53.050 -0.091 0.000 0.949 245 N CB 0.267 38.688 38.487 -0.109 0.000 1.270 245 N HN 0.099 nan 8.380 nan 0.000 0.507 246 I N 0.000 120.522 120.570 -0.080 0.000 2.984 246 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 246 I CA 0.000 61.257 61.300 -0.071 0.000 1.566 246 I CB 0.000 37.945 38.000 -0.092 0.000 1.214 246 I HN 0.000 nan 8.210 nan 0.000 0.494